# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_3a
_database_code_depnum_ccdc_archive 'CCDC 2184538'
loop_
_audit_author_name
_audit_author_address
'Agnieszka Janiak'
;Faculty of Chemistry, Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2022-07-06 deposited with the CCDC.	2022-08-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H66 N6'
_chemical_formula_sum            'C48 H66 N6'
_chemical_formula_weight         727.06

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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   5.4394(9)
_cell_length_b                   25.596(5)
_cell_length_c                   30.105(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4191.5(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    825
_cell_measurement_theta_min      3.4640
_cell_measurement_theta_max      19.6650

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_F_000             1584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.068
_shelx_estimated_absorpt_T_min   0.960
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.12147
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1544
_diffrn_reflns_number            14870
_diffrn_reflns_av_unetI/netI     0.2717
_diffrn_reflns_av_R_equivalents  0.1292
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.706
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7405
_reflns_number_gt                2746
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.731
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0848P)²] 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 493 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -4.1(10)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         7405
_refine_ls_number_parameters     490
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2355
_refine_ls_R_factor_gt           0.1071
_refine_ls_wR_factor_ref         0.2887
_refine_ls_wR_factor_gt          0.2084
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_restrained_S_all      0.974
_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 0.2465(14) 0.6173(3) 0.6349(3) 0.038(2) Uani 1 1 d . . . . .
N2 N 0.3193(14) 0.7104(3) 0.6367(3) 0.035(2) Uani 1 1 d . . . . .
N3 N 0.2982(14) 0.8393(3) 0.8378(3) 0.032(2) Uani 1 1 d . . . . .
N4 N 0.3672(13) 0.7945(3) 0.9058(3) 0.032(2) Uani 1 1 d . . . . .
N5 N 0.2309(14) 0.5305(3) 0.8968(3) 0.035(2) Uani 1 1 d . . . . .
N6 N 0.3040(13) 0.4840(3) 0.8298(3) 0.031(2) Uani 1 1 d . . . . .
C1 C 0.1575(18) 0.6431(4) 0.5946(3) 0.034(3) Uani 1 1 d . . . . .
H1 H -0.013838 0.654828 0.601406 0.040 Uiso 1 1 calc R U . . .
C2 C 0.3068(18) 0.6915(4) 0.5912(3) 0.035(3) Uani 1 1 d . . . . .
H2 H 0.476044 0.682266 0.580825 0.043 Uiso 1 1 calc R U . . .
C3 C 0.189(2) 0.7301(4) 0.5577(4) 0.046(3) Uani 1 1 d . . . . .
H3A H 0.022500 0.740378 0.567688 0.056 Uiso 1 1 calc R U . . .
H3B H 0.290978 0.761964 0.554843 0.056 Uiso 1 1 calc R U . . .
C4 C 0.175(2) 0.7010(5) 0.5130(4) 0.051(3) Uani 1 1 d . . . . .
H4A H 0.093867 0.723699 0.490760 0.061 Uiso 1 1 calc R U . . .
H4B H 0.344111 0.693759 0.502332 0.061 Uiso 1 1 calc R U . . .
C5 C 0.034(2) 0.6497(5) 0.5165(4) 0.049(3) Uani 1 1 d . . . . .
H5A H 0.037490 0.631900 0.487312 0.059 Uiso 1 1 calc R U . . .
H5B H -0.139195 0.657300 0.523921 0.059 Uiso 1 1 calc R U . . .
C6 C 0.1419(19) 0.6133(4) 0.5517(3) 0.040(3) Uani 1 1 d . . . . .
H6A H 0.035405 0.582288 0.555348 0.047 Uiso 1 1 calc R U . . .
H6B H 0.307537 0.601428 0.542534 0.047 Uiso 1 1 calc R U . . .
C7 C 0.3393(19) 0.6613(4) 0.6630(4) 0.041(3) Uani 1 1 d . . . . .
H7 H 0.517077 0.654859 0.669381 0.049 Uiso 1 1 calc R U . . .
C8 C 0.204(2) 0.6655(5) 0.7068(4) 0.050(3) Uani 1 1 d . . . . .
H8A H 0.252528 0.697929 0.721840 0.075 Uiso 1 1 calc R U . . .
H8B H 0.246512 0.635577 0.725605 0.075 Uiso 1 1 calc R U . . .
H8C H 0.026688 0.665860 0.701411 0.075 Uiso 1 1 calc R U . . .
C9 C 0.5259(18) 0.7463(4) 0.6438(4) 0.040(3) Uani 1 1 d . . . . .
H9A H 0.528852 0.772031 0.619244 0.048 Uiso 1 1 calc R U . . .
H9B H 0.681003 0.726145 0.642446 0.048 Uiso 1 1 calc R U . . .
C10 C 0.5181(18) 0.7748(4) 0.6861(4) 0.036(3) Uani 1 1 d . . . . .
C11 C 0.3194(19) 0.8080(4) 0.6962(3) 0.036(3) Uani 1 1 d . . . . .
H11 H 0.186689 0.810682 0.675776 0.043 Uiso 1 1 calc R U . . .
C12 C 0.3132(18) 0.8368(4) 0.7353(3) 0.035(3) Uani 1 1 d . . . . .
H12 H 0.177039 0.859035 0.741179 0.043 Uiso 1 1 calc R U . . .
C13 C 0.5051(18) 0.8336(4) 0.7661(3) 0.032(3) Uani 1 1 d . . . . .
C14 C 0.7001(18) 0.8023(4) 0.7563(4) 0.038(3) Uani 1 1 d . . . . .
H14 H 0.832565 0.800141 0.776802 0.045 Uiso 1 1 calc R U . . .
C15 C 0.7113(17) 0.7736(4) 0.7178(4) 0.038(3) Uani 1 1 d . . . . .
H15 H 0.851695 0.752570 0.712245 0.046 Uiso 1 1 calc R U . . .
C16 C 0.4827(18) 0.8644(4) 0.8083(3) 0.037(3) Uani 1 1 d . . . . .
H16A H 0.644001 0.865771 0.823472 0.045 Uiso 1 1 calc R U . . .
H16B H 0.431333 0.900596 0.801425 0.045 Uiso 1 1 calc R U . . .
C17 C 0.2222(18) 0.8712(4) 0.8759(4) 0.034(3) Uani 1 1 d . . . . .
H17 H 0.047589 0.861332 0.882045 0.041 Uiso 1 1 calc R U . . .
C18 C 0.369(2) 0.8501(4) 0.9145(4) 0.043(3) Uani 1 1 d . . . . .
H18 H 0.542387 0.862854 0.911472 0.052 Uiso 1 1 calc R U . . .
C19 C 0.269(2) 0.8698(4) 0.9581(4) 0.047(3) Uani 1 1 d . . . . .
H19A H 0.098395 0.856994 0.962292 0.057 Uiso 1 1 calc R U . . .
H19B H 0.370502 0.856704 0.982941 0.057 Uiso 1 1 calc R U . . .
C20 C 0.271(2) 0.9283(5) 0.9575(4) 0.053(3) Uani 1 1 d . . . . .
H20A H 0.443968 0.940542 0.956889 0.063 Uiso 1 1 calc R U . . .
H20B H 0.194777 0.941477 0.985114 0.063 Uiso 1 1 calc R U . . .
C21 C 0.133(2) 0.9513(4) 0.9171(5) 0.064(4) Uani 1 1 d . . . . .
H21A H -0.044450 0.943883 0.920171 0.077 Uiso 1 1 calc R U . . .
H21B H 0.154859 0.989734 0.916837 0.077 Uiso 1 1 calc R U . . .
C22 C 0.225(2) 0.9289(5) 0.8736(4) 0.056(3) Uani 1 1 d . . . . .
H22A H 0.118875 0.940893 0.848944 0.068 Uiso 1 1 calc R U . . .
H22B H 0.394699 0.941282 0.867806 0.068 Uiso 1 1 calc R U . . .
C23 C 0.3810(18) 0.7891(4) 0.8575(4) 0.037(3) Uani 1 1 d . . . . .
H23 H 0.557196 0.783720 0.849243 0.045 Uiso 1 1 calc R U . . .
C24 C 0.2332(18) 0.7440(4) 0.8387(4) 0.048(3) Uani 1 1 d . . . . .
H24A H 0.057563 0.750561 0.843290 0.072 Uiso 1 1 calc R U . . .
H24B H 0.280011 0.711580 0.853870 0.072 Uiso 1 1 calc R U . . .
H24C H 0.266685 0.740636 0.806863 0.072 Uiso 1 1 calc R U . . .
C25 C 0.5674(18) 0.7674(4) 0.9308(4) 0.042(3) Uani 1 1 d . . . . .
H25A H 0.727704 0.775840 0.916953 0.050 Uiso 1 1 calc R U . . .
H25B H 0.570399 0.780387 0.961740 0.050 Uiso 1 1 calc R U . . .
C26 C 0.5328(19) 0.7096(4) 0.9310(4) 0.041(3) Uani 1 1 d . . . . .
C27 C 0.3235(19) 0.6873(4) 0.9497(4) 0.038(3) Uani 1 1 d . . . . .
H27 H 0.201803 0.709241 0.962537 0.045 Uiso 1 1 calc R U . . .
C28 C 0.2896(17) 0.6332(4) 0.9497(3) 0.034(3) Uani 1 1 d . . . . .
H28 H 0.143831 0.618896 0.962087 0.041 Uiso 1 1 calc R U . . .
C29 C 0.4651(17) 0.6002(4) 0.9319(3) 0.032(3) Uani 1 1 d . . . . .
C30 C 0.6784(17) 0.6227(4) 0.9131(3) 0.039(3) Uani 1 1 d . . . . .
H30 H 0.802789 0.600844 0.901145 0.047 Uiso 1 1 calc R U . . .
C31 C 0.7078(19) 0.6768(4) 0.9121(3) 0.038(3) Uani 1 1 d . . . . .
H31 H 0.849050 0.691474 0.898336 0.046 Uiso 1 1 calc R U . . .
C32 C 0.4189(18) 0.5429(4) 0.9307(4) 0.041(3) Uani 1 1 d . . . . .
H32A H 0.573545 0.524273 0.923593 0.049 Uiso 1 1 calc R U . . .
H32B H 0.361718 0.530930 0.960192 0.049 Uiso 1 1 calc R U . . .
C33 C 0.1234(17) 0.4775(4) 0.8979(3) 0.031(3) Uani 1 1 d . . . . .
H33 H -0.044662 0.480483 0.884673 0.038 Uiso 1 1 calc R U . . .
C34 C 0.2749(18) 0.4466(4) 0.8656(4) 0.033(3) Uani 1 1 d . . . . .
H34 H 0.439678 0.439796 0.879126 0.040 Uiso 1 1 calc R U . . .
C35 C 0.1553(19) 0.3949(4) 0.8549(4) 0.039(3) Uani 1 1 d . . . . .
H35A H 0.260488 0.374517 0.834413 0.047 Uiso 1 1 calc R U . . .
H35B H -0.006086 0.400579 0.840548 0.047 Uiso 1 1 calc R U . . .
C36 C 0.1217(18) 0.3649(4) 0.8993(4) 0.039(3) Uani 1 1 d . . . . .
H36A H 0.031364 0.331957 0.893579 0.046 Uiso 1 1 calc R U . . .
H36B H 0.285051 0.355721 0.911493 0.046 Uiso 1 1 calc R U . . .
C37 C -0.0176(19) 0.3970(5) 0.9329(4) 0.049(3) Uani 1 1 d . . . . .
H37A H -0.025866 0.377154 0.961038 0.059 Uiso 1 1 calc R U . . .
H37B H -0.188144 0.401718 0.922075 0.059 Uiso 1 1 calc R U . . .
C38 C 0.092(2) 0.4506(4) 0.9424(4) 0.044(3) Uani 1 1 d . . . . .
H38A H -0.019766 0.471084 0.961744 0.052 Uiso 1 1 calc R U . . .
H38B H 0.252408 0.447057 0.957565 0.052 Uiso 1 1 calc R U . . .
C39 C 0.328(2) 0.5361(4) 0.8494(4) 0.043(3) Uani 1 1 d . . . . .
H39 H 0.505932 0.545602 0.850697 0.051 Uiso 1 1 calc R U . . .
C40 C 0.1929(19) 0.5780(4) 0.8257(3) 0.045(3) Uani 1 1 d . . . . .
H40A H 0.246040 0.579023 0.794564 0.067 Uiso 1 1 calc R U . . .
H40B H 0.227636 0.611779 0.839720 0.067 Uiso 1 1 calc R U . . .
H40C H 0.015912 0.571035 0.826980 0.067 Uiso 1 1 calc R U . . .
C41 C 0.5088(18) 0.4702(5) 0.7993(3) 0.042(3) Uani 1 1 d . . . . .
H41A H 0.505396 0.432061 0.793941 0.050 Uiso 1 1 calc R U . . .
H41B H 0.666506 0.478575 0.814081 0.050 Uiso 1 1 calc R U . . .
C42 C 0.5009(18) 0.4980(4) 0.7550(4) 0.037(3) Uani 1 1 d . . . . .
C43 C 0.2951(18) 0.4903(4) 0.7276(4) 0.034(3) Uani 1 1 d . . . . .
H43 H 0.165149 0.468363 0.737502 0.041 Uiso 1 1 calc R U . . .
C44 C 0.2786(19) 0.5136(4) 0.6871(4) 0.037(3) Uani 1 1 d . . . . .
H44 H 0.139370 0.506980 0.668874 0.045 Uiso 1 1 calc R U . . .
C45 C 0.4645(19) 0.5476(4) 0.6715(4) 0.037(3) Uani 1 1 d . . . . .
C46 C 0.6716(18) 0.5541(4) 0.6992(3) 0.034(3) Uani 1 1 d . . . . .
H46 H 0.805094 0.575201 0.689586 0.041 Uiso 1 1 calc R U . . .
C47 C 0.6809(18) 0.5299(4) 0.7403(4) 0.038(3) Uani 1 1 d . . . . .
H47 H 0.819306 0.535937 0.758824 0.046 Uiso 1 1 calc R U . . .
C48 C 0.4324(18) 0.5766(4) 0.6291(4) 0.039(3) Uani 1 1 d . . . . .
H48A H 0.590591 0.592605 0.620181 0.047 Uiso 1 1 calc R U . . .
H48B H 0.380535 0.552208 0.605381 0.047 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 C1 1.462(12) . ?
N1 C48 1.463(12) . ?
N1 C7 1.495(12) . ?
N2 C2 1.455(12) . ?
N2 C9 1.468(12) . ?
N2 C7 1.489(12) . ?
N3 C17 1.468(12) . ?
N3 C16 1.485(12) . ?
N3 C23 1.486(12) . ?
N4 C18 1.447(13) . ?
N4 C23 1.463(12) . ?
N4 C25 1.493(12) . ?
N5 C33 1.477(12) . ?
N5 C32 1.479(13) . ?
N5 C39 1.526(13) . ?
N6 C34 1.450(12) . ?
N6 C39 1.465(12) . ?
N6 C41 1.486(12) . ?
C1 C2 1.484(13) . ?
C1 C6 1.504(13) . ?
C1 H1 1.0000 . ?
C2 C3 1.550(13) . ?
C2 H2 1.0000 . ?
C3 C4 1.541(14) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.523(15) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.527(13) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.515(14) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.468(14) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.408(14) . ?
C10 C15 1.419(14) . ?
C11 C12 1.392(13) . ?
C11 H11 0.9500 . ?
C12 C13 1.398(13) . ?
C12 H12 0.9500 . ?
C13 C14 1.362(13) . ?
C13 C16 1.500(13) . ?
C14 C15 1.372(13) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C22 1.479(14) . ?
C17 C18 1.510(14) . ?
C17 H17 1.0000 . ?
C18 C19 1.508(14) . ?
C18 H18 1.0000 . ?
C19 C20 1.498(14) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.544(15) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.516(15) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.517(13) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.491(14) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C31 1.391(14) . ?
C26 C27 1.391(15) . ?
C27 C28 1.398(13) . ?
C27 H27 0.9500 . ?
C28 C29 1.383(13) . ?
C28 H28 0.9500 . ?
C29 C30 1.413(14) . ?
C29 C32 1.488(13) . ?
C30 C31 1.394(14) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.501(13) . ?
C33 C38 1.516(13) . ?
C33 H33 1.0000 . ?
C34 C35 1.510(13) . ?
C34 H34 1.0000 . ?
C35 C36 1.550(13) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.507(13) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.524(14) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.484(14) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.511(14) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C47 1.350(13) . ?
C42 C43 1.405(14) . ?
C43 C44 1.362(13) . ?
C43 H43 0.9500 . ?
C44 C45 1.413(14) . ?
C44 H44 0.9500 . ?
C45 C46 1.411(14) . ?
C45 C48 1.488(13) . ?
C46 C47 1.385(13) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?

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 C48 116.9(8) . . ?
C1 N1 C7 103.9(8) . . ?
C48 N1 C7 111.7(8) . . ?
C2 N2 C9 112.4(8) . . ?
C2 N2 C7 102.9(8) . . ?
C9 N2 C7 113.3(8) . . ?
C17 N3 C16 114.7(8) . . ?
C17 N3 C23 104.7(8) . . ?
C16 N3 C23 114.1(8) . . ?
C18 N4 C23 105.7(9) . . ?
C18 N4 C25 111.1(8) . . ?
C23 N4 C25 114.8(9) . . ?
C33 N5 C32 117.0(8) . . ?
C33 N5 C39 104.2(8) . . ?
C32 N5 C39 112.7(8) . . ?
C34 N6 C39 108.1(8) . . ?
C34 N6 C41 112.6(8) . . ?
C39 N6 C41 113.5(8) . . ?
N1 C1 C2 104.7(8) . . ?
N1 C1 C6 120.2(8) . . ?
C2 C1 C6 113.1(9) . . ?
N1 C1 H1 105.9 . . ?
C2 C1 H1 105.9 . . ?
C6 C1 H1 105.9 . . ?
N2 C2 C1 103.7(8) . . ?
N2 C2 C3 114.8(9) . . ?
C1 C2 C3 110.6(9) . . ?
N2 C2 H2 109.2 . . ?
C1 C2 H2 109.2 . . ?
C3 C2 H2 109.2 . . ?
C4 C3 C2 106.3(9) . . ?
C4 C3 H3A 110.5 . . ?
C2 C3 H3A 110.5 . . ?
C4 C3 H3B 110.5 . . ?
C2 C3 H3B 110.5 . . ?
H3A C3 H3B 108.7 . . ?
C5 C4 C3 112.3(10) . . ?
C5 C4 H4A 109.1 . . ?
C3 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
C3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.9 . . ?
C4 C5 C6 112.4(9) . . ?
C4 C5 H5A 109.1 . . ?
C6 C5 H5A 109.1 . . ?
C4 C5 H5B 109.1 . . ?
C6 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
C1 C6 C5 108.0(9) . . ?
C1 C6 H6A 110.1 . . ?
C5 C6 H6A 110.1 . . ?
C1 C6 H6B 110.1 . . ?
C5 C6 H6B 110.1 . . ?
H6A C6 H6B 108.4 . . ?
N2 C7 N1 108.1(8) . . ?
N2 C7 C8 111.5(9) . . ?
N1 C7 C8 112.6(9) . . ?
N2 C7 H7 108.2 . . ?
N1 C7 H7 108.2 . . ?
C8 C7 H7 108.2 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 C10 114.5(9) . . ?
N2 C9 H9A 108.6 . . ?
C10 C9 H9A 108.6 . . ?
N2 C9 H9B 108.6 . . ?
C10 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
C11 C10 C15 115.9(10) . . ?
C11 C10 C9 120.5(10) . . ?
C15 C10 C9 123.5(10) . . ?
C12 C11 C10 121.4(10) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C13 120.8(10) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C14 C13 C12 118.2(10) . . ?
C14 C13 C16 123.8(10) . . ?
C12 C13 C16 118.0(10) . . ?
C13 C14 C15 122.1(10) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C14 C15 C10 121.6(10) . . ?
C14 C15 H15 119.2 . . ?
C10 C15 H15 119.2 . . ?
N3 C16 C13 109.5(8) . . ?
N3 C16 H16A 109.8 . . ?
C13 C16 H16A 109.8 . . ?
N3 C16 H16B 109.8 . . ?
C13 C16 H16B 109.8 . . ?
H16A C16 H16B 108.2 . . ?
N3 C17 C22 121.0(10) . . ?
N3 C17 C18 104.7(8) . . ?
C22 C17 C18 112.8(9) . . ?
N3 C17 H17 105.8 . . ?
C22 C17 H17 105.8 . . ?
C18 C17 H17 105.8 . . ?
N4 C18 C19 118.8(9) . . ?
N4 C18 C17 102.0(9) . . ?
C19 C18 C17 110.9(9) . . ?
N4 C18 H18 108.2 . . ?
C19 C18 H18 108.2 . . ?
C17 C18 H18 108.2 . . ?
C20 C19 C18 108.6(10) . . ?
C20 C19 H19A 110.0 . . ?
C18 C19 H19A 110.0 . . ?
C20 C19 H19B 110.0 . . ?
C18 C19 H19B 110.0 . . ?
H19A C19 H19B 108.3 . . ?
C19 C20 C21 112.7(10) . . ?
C19 C20 H20A 109.0 . . ?
C21 C20 H20A 109.0 . . ?
C19 C20 H20B 109.0 . . ?
C21 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C22 C21 C20 112.0(9) . . ?
C22 C21 H21A 109.2 . . ?
C20 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
C20 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C17 C22 C21 109.5(10) . . ?
C17 C22 H22A 109.8 . . ?
C21 C22 H22A 109.8 . . ?
C17 C22 H22B 109.8 . . ?
C21 C22 H22B 109.8 . . ?
H22A C22 H22B 108.2 . . ?
N4 C23 N3 107.5(9) . . ?
N4 C23 C24 114.6(10) . . ?
N3 C23 C24 110.4(8) . . ?
N4 C23 H23 108.1 . . ?
N3 C23 H23 108.1 . . ?
C24 C23 H23 108.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N4 111.8(9) . . ?
C26 C25 H25A 109.3 . . ?
N4 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
N4 C25 H25B 109.3 . . ?
H25A C25 H25B 107.9 . . ?
C31 C26 C27 118.5(11) . . ?
C31 C26 C25 120.7(10) . . ?
C27 C26 C25 120.8(10) . . ?
C26 C27 C28 121.0(10) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C29 C28 C27 121.0(10) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C28 C29 C30 118.1(10) . . ?
C28 C29 C32 119.7(9) . . ?
C30 C29 C32 122.1(9) . . ?
C31 C30 C29 120.6(9) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C26 C31 C30 120.8(10) . . ?
C26 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
N5 C32 C29 110.2(8) . . ?
N5 C32 H32A 109.6 . . ?
C29 C32 H32A 109.6 . . ?
N5 C32 H32B 109.6 . . ?
C29 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
N5 C33 C34 104.6(8) . . ?
N5 C33 C38 118.8(9) . . ?
C34 C33 C38 113.3(9) . . ?
N5 C33 H33 106.4 . . ?
C34 C33 H33 106.4 . . ?
C38 C33 H33 106.4 . . ?
N6 C34 C33 101.2(8) . . ?
N6 C34 C35 117.9(9) . . ?
C33 C34 C35 111.3(8) . . ?
N6 C34 H34 108.7 . . ?
C33 C34 H34 108.7 . . ?
C35 C34 H34 108.7 . . ?
C34 C35 C36 107.6(9) . . ?
C34 C35 H35A 110.2 . . ?
C36 C35 H35A 110.2 . . ?
C34 C35 H35B 110.2 . . ?
C36 C35 H35B 110.2 . . ?
H35A C35 H35B 108.5 . . ?
C37 C36 C35 111.5(9) . . ?
C37 C36 H36A 109.3 . . ?
C35 C36 H36A 109.3 . . ?
C37 C36 H36B 109.3 . . ?
C35 C36 H36B 109.3 . . ?
H36A C36 H36B 108.0 . . ?
C36 C37 C38 115.0(9) . . ?
C36 C37 H37A 108.5 . . ?
C38 C37 H37A 108.5 . . ?
C36 C37 H37B 108.5 . . ?
C38 C37 H37B 108.5 . . ?
H37A C37 H37B 107.5 . . ?
C33 C38 C37 106.6(9) . . ?
C33 C38 H38A 110.4 . . ?
C37 C38 H38A 110.4 . . ?
C33 C38 H38B 110.4 . . ?
C37 C38 H38B 110.4 . . ?
H38A C38 H38B 108.6 . . ?
N6 C39 C40 114.8(10) . . ?
N6 C39 N5 105.1(8) . . ?
C40 C39 N5 110.4(9) . . ?
N6 C39 H39 108.8 . . ?
C40 C39 H39 108.8 . . ?
N5 C39 H39 108.8 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N6 C41 C42 114.3(9) . . ?
N6 C41 H41A 108.7 . . ?
C42 C41 H41A 108.7 . . ?
N6 C41 H41B 108.7 . . ?
C42 C41 H41B 108.7 . . ?
H41A C41 H41B 107.6 . . ?
C47 C42 C43 118.1(11) . . ?
C47 C42 C41 123.6(10) . . ?
C43 C42 C41 118.3(9) . . ?
C44 C43 C42 121.1(10) . . ?
C44 C43 H43 119.4 . . ?
C42 C43 H43 119.4 . . ?
C43 C44 C45 121.3(10) . . ?
C43 C44 H44 119.3 . . ?
C45 C44 H44 119.3 . . ?
C46 C45 C44 116.7(10) . . ?
C46 C45 C48 122.7(10) . . ?
C44 C45 C48 120.5(10) . . ?
C47 C46 C45 120.2(10) . . ?
C47 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
C42 C47 C46 122.5(11) . . ?
C42 C47 H47 118.7 . . ?
C46 C47 H47 118.7 . . ?
N1 C48 C45 109.6(9) . . ?
N1 C48 H48A 109.8 . . ?
C45 C48 H48A 109.8 . . ?
N1 C48 H48B 109.8 . . ?
C45 C48 H48B 109.8 . . ?
H48A C48 H48B 108.2 . . ?

_refine_diff_density_max         0.305
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.071



####################################################################### 
# 
# 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_3c
_database_code_depnum_ccdc_archive 'CCDC 2184540'
loop_
_audit_author_name
_audit_author_address
'Agnieszka Janiak'
;Faculty of Chemistry, Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2022-07-06 deposited with the CCDC.	2022-08-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H78 N6, C8 H10'
_chemical_formula_sum            'C62 H88 N6'
_chemical_formula_weight         917.38

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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   16.4016(6)
_cell_length_b                   7.9236(2)
_cell_length_c                   21.2919(7)
_cell_angle_alpha                90
_cell_angle_beta                 98.009(3)
_cell_angle_gamma                90
_cell_volume                     2740.10(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6097
_cell_measurement_theta_min      3.3520
_cell_measurement_theta_max      28.4420

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_F_000             1004
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.065
_shelx_estimated_absorpt_T_min   0.962
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_T_min  0.91221
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  Eos
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1544
_diffrn_reflns_number            29653
_diffrn_reflns_av_unetI/netI     0.0715
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.811
_diffrn_reflns_theta_max         29.143
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12589
_reflns_number_gt                9858
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.772
_reflns_Friedel_fraction_max     0.798
_reflns_Friedel_fraction_full    1.000

_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0457P)²] 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 3386 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.5(10)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         12589
_refine_ls_number_parameters     621
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0523
_refine_ls_wR_factor_ref         0.1060
_refine_ls_wR_factor_gt          0.0961
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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 0.25154(14) 0.6426(3) 0.50819(9) 0.0183(5) Uani 1 1 d . . . . .
N4 N 0.37558(14) 0.7669(2) 0.94843(10) 0.0172(5) Uani 1 1 d . . . . .
N2 N 0.13992(14) 0.6815(3) 0.56970(9) 0.0168(5) Uani 1 1 d . . . . .
N6 N 0.66342(14) 0.7035(3) 0.65001(10) 0.0169(5) Uani 1 1 d . . . . .
N3 N 0.24173(14) 0.6576(3) 0.90781(9) 0.0173(5) Uani 1 1 d . . . . .
N5 N 0.68625(14) 0.6432(3) 0.76183(10) 0.0188(5) Uani 1 1 d . . . . .
C53 C 0.48065(17) 0.9306(3) 0.60733(12) 0.0196(6) Uani 1 1 d . . . . .
H53 H 0.493849 1.003732 0.642653 0.023 Uiso 1 1 calc R U . . .
C7 C 0.23020(17) 0.6440(3) 0.57382(11) 0.0180(6) Uani 1 1 d . . . . .
H7 H 0.261453 0.737568 0.597807 0.022 Uiso 1 1 calc R U . . .
C52 C 0.39982(18) 0.9201(3) 0.57834(12) 0.0203(6) Uani 1 1 d . . . . .
H52 H 0.358513 0.986010 0.593803 0.024 Uiso 1 1 calc R U . . .
C30 C 0.48965(17) 0.8894(3) 0.89821(12) 0.0184(6) Uani 1 1 d . . . . .
C12 C 0.14180(17) 0.8092(3) 0.67853(12) 0.0195(6) Uani 1 1 d . . . . .
C34 C 0.56787(18) 0.9550(3) 0.81369(12) 0.0226(6) Uani 1 1 d . . . . .
H34 H 0.574045 1.020508 0.777272 0.027 Uiso 1 1 calc R U . . .
C51 C 0.37879(17) 0.8137(3) 0.52680(11) 0.0181(6) Uani 1 1 d . . . . .
C33 C 0.62708(18) 0.8356(3) 0.83497(12) 0.0198(6) Uani 1 1 d . . . . .
C35 C 0.50001(18) 0.9808(3) 0.84444(12) 0.0213(6) Uani 1 1 d . . . . .
H35 H 0.459942 1.062305 0.828465 0.026 Uiso 1 1 calc R U . . .
C20 C 0.31968(17) 0.7930(3) 0.99560(11) 0.0170(6) Uani 1 1 d . . . . .
H20 H 0.293105 0.906296 0.988573 0.020 Uiso 1 1 calc R U . . .
C2S C 0.01570(18) 0.0457(3) 0.93854(12) 0.0223(6) Uani 1 1 d . . . . .
H2S H -0.025306 -0.034414 0.945228 0.027 Uiso 1 1 calc R U . . .
C48 C 0.54259(17) 0.8374(3) 0.58611(12) 0.0185(6) Uani 1 1 d . . . . .
C15 C 0.16851(17) 0.7957(3) 0.81153(11) 0.0200(6) Uani 1 1 d . . . . .
C29 C 0.41839(18) 0.9208(3) 0.93438(13) 0.0216(6) Uani 1 1 d . . . . .
H29A H 0.439022 0.978496 0.974727 0.026 Uiso 1 1 calc R U . . .
H29B H 0.378709 0.997425 0.909309 0.026 Uiso 1 1 calc R U . . .
C47 C 0.63131(17) 0.8545(3) 0.61550(13) 0.0206(6) Uani 1 1 d . . . . .
H47A H 0.665332 0.878773 0.581648 0.025 Uiso 1 1 calc R U . . .
H47B H 0.636398 0.951660 0.645020 0.025 Uiso 1 1 calc R U . . .
C16 C 0.19487(18) 0.9325(3) 0.77955(12) 0.0221(6) Uani 1 1 d . . . . .
H16 H 0.222287 1.023291 0.802818 0.027 Uiso 1 1 calc R U . . .
C13 C 0.11573(17) 0.6714(3) 0.71060(12) 0.0204(6) Uani 1 1 d . . . . .
H13 H 0.088368 0.580751 0.687227 0.025 Uiso 1 1 calc R U . . .
C19 C 0.25560(17) 0.6579(3) 0.97818(11) 0.0166(5) Uani 1 1 d . . . . .
H19 H 0.281846 0.547537 0.991854 0.020 Uiso 1 1 calc R U . . .
C38 C 0.75117(17) 0.7140(3) 0.67326(12) 0.0181(6) Uani 1 1 d . . . . .
H38 H 0.765126 0.831990 0.687601 0.022 Uiso 1 1 calc R U . . .
C24 C 0.18325(17) 0.6805(3) 1.01436(11) 0.0196(6) Uani 1 1 d . . . . .
H24A H 0.141432 0.592006 1.002138 0.024 Uiso 1 1 calc R U . . .
H24B H 0.157362 0.792173 1.004852 0.024 Uiso 1 1 calc R U . . .
C2 C 0.11042(17) 0.7151(3) 0.50263(11) 0.0176(6) Uani 1 1 d . . . . .
H2 H 0.118214 0.837829 0.494302 0.021 Uiso 1 1 calc R U . . .
C1 C 0.17069(17) 0.6153(3) 0.46925(11) 0.0180(6) Uani 1 1 d . . . . .
H1 H 0.156756 0.493398 0.473583 0.022 Uiso 1 1 calc R U . . .
C17 C 0.18169(18) 0.9388(3) 0.71376(12) 0.0228(6) Uani 1 1 d . . . . .
H17 H 0.200408 1.033804 0.692607 0.027 Uiso 1 1 calc R U . . .
C32 C 0.61683(18) 0.7449(3) 0.88913(12) 0.0218(6) Uani 1 1 d . . . . .
H32 H 0.656783 0.663033 0.905025 0.026 Uiso 1 1 calc R U . . .
C6 C 0.15920(18) 0.6539(3) 0.39898(11) 0.0214(6) Uani 1 1 d . . . . .
H6A H 0.197330 0.584651 0.377543 0.026 Uiso 1 1 calc R U . . .
H6B H 0.170905 0.774458 0.391947 0.026 Uiso 1 1 calc R U . . .
C37 C 0.75799(17) 0.5982(3) 0.73072(12) 0.0185(6) Uani 1 1 d . . . . .
H37 H 0.747448 0.481416 0.713742 0.022 Uiso 1 1 calc R U . . .
C3 C 0.02228(18) 0.6688(3) 0.47847(12) 0.0209(6) Uani 1 1 d . . . . .
H3A H -0.015818 0.737094 0.500282 0.025 Uiso 1 1 calc R U . . .
H3B H 0.012561 0.548024 0.486822 0.025 Uiso 1 1 calc R U . . .
C31 C 0.54969(18) 0.7716(3) 0.92019(12) 0.0208(6) Uani 1 1 d . . . . .
H31 H 0.544336 0.708386 0.957306 0.025 Uiso 1 1 calc R U . . .
C36 C 0.69905(18) 0.7993(3) 0.80035(12) 0.0230(6) Uani 1 1 d . . . . .
H36A H 0.707225 0.895621 0.772284 0.028 Uiso 1 1 calc R U . . .
H36B H 0.749490 0.787169 0.831478 0.028 Uiso 1 1 calc R U . . .
C8 C 0.25299(17) 0.4777(3) 0.60897(12) 0.0208(6) Uani 1 1 d . . . . .
H8 H 0.231442 0.483818 0.650593 0.025 Uiso 1 1 calc R U . . .
C18 C 0.18191(18) 0.7890(3) 0.88296(11) 0.0213(6) Uani 1 1 d . . . . .
H18A H 0.201996 0.900247 0.899731 0.026 Uiso 1 1 calc R U . . .
H18B H 0.128667 0.766459 0.898268 0.026 Uiso 1 1 calc R U . . .
C54 C 0.29154(17) 0.8020(3) 0.49354(12) 0.0202(6) Uani 1 1 d . . . . .
H54A H 0.259320 0.898271 0.506643 0.024 Uiso 1 1 calc R U . . .
H54B H 0.291761 0.810052 0.447167 0.024 Uiso 1 1 calc R U . . .
C44 C 0.56361(18) 0.5139(3) 0.69565(12) 0.0221(6) Uani 1 1 d . . . . .
H44 H 0.522170 0.540683 0.657931 0.026 Uiso 1 1 calc R U . . .
C11 C 0.12160(18) 0.8274(3) 0.60753(11) 0.0210(6) Uani 1 1 d . . . . .
H11A H 0.062175 0.853169 0.597279 0.025 Uiso 1 1 calc R U . . .
H11B H 0.152264 0.925760 0.594226 0.025 Uiso 1 1 calc R U . . .
C39 C 0.80959(17) 0.6579(4) 0.62814(12) 0.0209(6) Uani 1 1 d . . . . .
H39A H 0.808320 0.739929 0.592956 0.025 Uiso 1 1 calc R U . . .
H39B H 0.792222 0.546538 0.609844 0.025 Uiso 1 1 calc R U . . .
C26 C 0.36695(18) 0.5336(3) 0.86885(12) 0.0214(6) Uani 1 1 d . . . . .
H26 H 0.421446 0.570425 0.857664 0.026 Uiso 1 1 calc R U . . .
C25 C 0.32482(17) 0.6914(3) 0.89130(11) 0.0173(6) Uani 1 1 d . . . . .
H25 H 0.319651 0.776754 0.856365 0.021 Uiso 1 1 calc R U . . .
C41 C 0.90192(18) 0.5345(4) 0.72313(12) 0.0246(6) Uani 1 1 d . . . . .
H41A H 0.958916 0.535690 0.745726 0.029 Uiso 1 1 calc R U . . .
H41B H 0.888103 0.416754 0.710187 0.029 Uiso 1 1 calc R U . . .
C4S C 0.12660(19) 0.2254(3) 0.97951(14) 0.0279(7) Uani 1 1 d . . . . .
H4S H 0.162989 0.269272 1.014288 0.033 Uiso 1 1 calc R U . . .
C23 C 0.21639(18) 0.6670(4) 1.08533(12) 0.0233(6) Uani 1 1 d . . . . .
H23A H 0.171021 0.689117 1.110404 0.028 Uiso 1 1 calc R U . . .
H23B H 0.236419 0.550665 1.094871 0.028 Uiso 1 1 calc R U . . .
C4 C 0.00737(18) 0.7034(3) 0.40707(12) 0.0242(6) Uani 1 1 d . . . . .
H4A H -0.048755 0.665493 0.389640 0.029 Uiso 1 1 calc R U . . .
H4B H 0.010699 0.826370 0.399679 0.029 Uiso 1 1 calc R U . . .
C3S C 0.06747(19) 0.1091(3) 0.99055(12) 0.0230(6) Uani 1 1 d . . . . .
C49 C 0.52107(18) 0.7294(3) 0.53488(13) 0.0227(6) Uani 1 1 d . . . . .
H49 H 0.562291 0.662661 0.519672 0.027 Uiso 1 1 calc R U . . .
C1S C 0.02259(19) 0.0969(3) 0.87697(13) 0.0232(6) Uani 1 1 d . . . . .
C14 C 0.12899(17) 0.6640(4) 0.77618(12) 0.0228(6) Uani 1 1 d . . . . .
H14 H 0.110961 0.568198 0.797275 0.027 Uiso 1 1 calc R U . . .
C5 C 0.07001(19) 0.6129(4) 0.37232(12) 0.0250(7) Uani 1 1 d . . . . .
H5A H 0.060237 0.644950 0.326947 0.030 Uiso 1 1 calc R U . . .
H5B H 0.061422 0.489610 0.375025 0.030 Uiso 1 1 calc R U . . .
C21 C 0.35617(18) 0.7770(3) 1.06467(11) 0.0221(6) Uani 1 1 d . . . . .
H21A H 0.397288 0.867310 1.076092 0.026 Uiso 1 1 calc R U . . .
H21B H 0.384092 0.666622 1.072156 0.026 Uiso 1 1 calc R U . . .
C42 C 0.84286(18) 0.5954(3) 0.76796(12) 0.0225(6) Uani 1 1 d . . . . .
H42A H 0.844503 0.518073 0.804624 0.027 Uiso 1 1 calc R U . . .
H42B H 0.858620 0.709819 0.783989 0.027 Uiso 1 1 calc R U . . .
C43 C 0.62095(17) 0.6660(3) 0.70676(11) 0.0184(6) Uani 1 1 d . . . . .
H43 H 0.587254 0.766694 0.715059 0.022 Uiso 1 1 calc R U . . .
C22 C 0.28668(18) 0.7919(4) 1.10531(12) 0.0245(6) Uani 1 1 d . . . . .
H22A H 0.264517 0.908229 1.102006 0.029 Uiso 1 1 calc R U . . .
H22B H 0.309222 0.771268 1.150242 0.029 Uiso 1 1 calc R U . . .
C45 C 0.6048(2) 0.3490(3) 0.68126(14) 0.0299(7) Uani 1 1 d . . . . .
H45A H 0.637711 0.366776 0.646797 0.045 Uiso 1 1 calc R U . . .
H45B H 0.562549 0.263461 0.668459 0.045 Uiso 1 1 calc R U . . .
H45C H 0.640606 0.310401 0.719249 0.045 Uiso 1 1 calc R U . . .
C50 C 0.44042(18) 0.7182(3) 0.50587(13) 0.0224(6) Uani 1 1 d . . . . .
H50 H 0.427045 0.643695 0.470995 0.027 Uiso 1 1 calc R U . . .
C6S C 0.0815(2) 0.2144(3) 0.86779(14) 0.0280(7) Uani 1 1 d . . . . .
H6S H 0.086224 0.251550 0.826027 0.034 Uiso 1 1 calc R U . . .
C27 C 0.3840(2) 0.3969(3) 0.91901(14) 0.0279(7) Uani 1 1 d . . . . .
H27A H 0.331943 0.344535 0.926234 0.042 Uiso 1 1 calc R U . . .
H27B H 0.410875 0.446893 0.958644 0.042 Uiso 1 1 calc R U . . .
H27C H 0.420070 0.310976 0.904479 0.042 Uiso 1 1 calc R U . . .
C46 C 0.51636(19) 0.4925(4) 0.75192(13) 0.0297(7) Uani 1 1 d . . . . .
H46A H 0.555222 0.470797 0.790367 0.045 Uiso 1 1 calc R U . . .
H46B H 0.478205 0.397254 0.744037 0.045 Uiso 1 1 calc R U . . .
H46C H 0.485291 0.595767 0.757547 0.045 Uiso 1 1 calc R U . . .
C5S C 0.1338(2) 0.2792(4) 0.91849(14) 0.0302(7) Uani 1 1 d . . . . .
H5S H 0.174387 0.360064 0.911653 0.036 Uiso 1 1 calc R U . . .
C10 C 0.34608(18) 0.4602(4) 0.62309(14) 0.0298(7) Uani 1 1 d . . . . .
H10A H 0.359925 0.358610 0.648616 0.045 Uiso 1 1 calc R U . . .
H10B H 0.369162 0.559527 0.646580 0.045 Uiso 1 1 calc R U . . .
H10C H 0.369134 0.451117 0.583161 0.045 Uiso 1 1 calc R U . . .
C28 C 0.31755(19) 0.4628(4) 0.80834(14) 0.0314(7) Uani 1 1 d . . . . .
H28A H 0.347337 0.367439 0.793006 0.047 Uiso 1 1 calc R U . . .
H28B H 0.310069 0.550999 0.775786 0.047 Uiso 1 1 calc R U . . .
H28C H 0.263607 0.424521 0.817466 0.047 Uiso 1 1 calc R U . . .
C9 C 0.2162(2) 0.3209(3) 0.57477(14) 0.0300(7) Uani 1 1 d . . . . .
H9A H 0.239727 0.305847 0.535259 0.045 Uiso 1 1 calc R U . . .
H9B H 0.156402 0.333909 0.565049 0.045 Uiso 1 1 calc R U . . .
H9C H 0.228956 0.221904 0.601970 0.045 Uiso 1 1 calc R U . . .
C40 C 0.89718(18) 0.6457(4) 0.66406(13) 0.0256(6) Uani 1 1 d . . . . .
H40A H 0.934117 0.599000 0.635373 0.031 Uiso 1 1 calc R U . . .
H40B H 0.916956 0.760375 0.676778 0.031 Uiso 1 1 calc R U . . .
C8S C 0.0572(2) 0.0540(4) 1.05658(13) 0.0319(7) Uani 1 1 d . . . . .
H8S1 H 0.018468 0.129603 1.073705 0.048 Uiso 1 1 calc R U . . .
H8S2 H 0.110639 0.058206 1.083668 0.048 Uiso 1 1 calc R U . . .
H8S3 H 0.035903 -0.061638 1.055393 0.048 Uiso 1 1 calc R U . . .
C7S C -0.0335(2) 0.0231(4) 0.82143(14) 0.0379(8) Uani 1 1 d . . . . .
H7S1 H -0.060225 0.114705 0.795268 0.057 Uiso 1 1 calc R U . . .
H7S2 H -0.075624 -0.046928 0.837127 0.057 Uiso 1 1 calc R U . . .
H7S3 H -0.001183 -0.046255 0.795874 0.057 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 C54 1.477(3) . ?
N1 C1 1.479(3) . ?
N1 C7 1.487(3) . ?
N4 C29 1.459(3) . ?
N4 C20 1.466(3) . ?
N4 C25 1.499(3) . ?
N2 C11 1.464(3) . ?
N2 C2 1.467(3) . ?
N2 C7 1.501(3) . ?
N6 C38 1.458(3) . ?
N6 C47 1.463(3) . ?
N6 C43 1.506(3) . ?
N3 C18 1.477(3) . ?
N3 C25 1.479(3) . ?
N3 C19 1.484(3) . ?
N5 C37 1.472(3) . ?
N5 C36 1.483(3) . ?
N5 C43 1.485(3) . ?
C53 C48 1.382(4) . ?
C53 C52 1.385(4) . ?
C53 H53 0.9500 . ?
C7 C8 1.536(4) . ?
C7 H7 1.0000 . ?
C52 C51 1.389(4) . ?
C52 H52 0.9500 . ?
C30 C35 1.385(4) . ?
C30 C31 1.390(4) . ?
C30 C29 1.507(4) . ?
C12 C17 1.382(4) . ?
C12 C13 1.387(4) . ?
C12 C11 1.509(3) . ?
C34 C35 1.383(4) . ?
C34 C33 1.386(4) . ?
C34 H34 0.9500 . ?
C51 C50 1.385(4) . ?
C51 C54 1.508(4) . ?
C33 C32 1.389(4) . ?
C33 C36 1.504(4) . ?
C35 H35 0.9500 . ?
C20 C19 1.510(4) . ?
C20 C21 1.514(3) . ?
C20 H20 1.0000 . ?
C2S C1S 1.392(4) . ?
C2S C3S 1.392(4) . ?
C2S H2S 0.9500 . ?
C48 C49 1.393(4) . ?
C48 C47 1.508(4) . ?
C15 C16 1.382(4) . ?
C15 C14 1.392(4) . ?
C15 C18 1.507(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C16 C17 1.388(4) . ?
C16 H16 0.9500 . ?
C13 C14 1.384(3) . ?
C13 H13 0.9500 . ?
C19 C24 1.513(3) . ?
C19 H19 1.0000 . ?
C38 C39 1.515(4) . ?
C38 C37 1.521(3) . ?
C38 H38 1.0000 . ?
C24 C23 1.537(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C2 C3 1.511(4) . ?
C2 C1 1.517(4) . ?
C2 H2 1.0000 . ?
C1 C6 1.513(3) . ?
C1 H1 1.0000 . ?
C17 H17 0.9500 . ?
C32 C31 1.378(4) . ?
C32 H32 0.9500 . ?
C6 C5 1.528(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C37 C42 1.503(4) . ?
C37 H37 1.0000 . ?
C3 C4 1.531(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C31 H31 0.9500 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C8 C10 1.521(4) . ?
C8 C9 1.522(4) . ?
C8 H8 1.0000 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C44 C45 1.522(4) . ?
C44 C46 1.524(4) . ?
C44 C43 1.527(4) . ?
C44 H44 1.0000 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C39 C40 1.534(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C26 C27 1.520(4) . ?
C26 C28 1.530(4) . ?
C26 C25 1.537(3) . ?
C26 H26 1.0000 . ?
C25 H25 1.0000 . ?
C41 C40 1.528(4) . ?
C41 C42 1.530(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C4S C3S 1.381(4) . ?
C4S C5S 1.388(4) . ?
C4S H4S 0.9500 . ?
C23 C22 1.534(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C4 C5 1.526(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C3S C8S 1.504(4) . ?
C49 C50 1.383(4) . ?
C49 H49 0.9500 . ?
C1S C6S 1.375(4) . ?
C1S C7S 1.511(4) . ?
C14 H14 0.9500 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C21 C22 1.528(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43 1.0000 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C50 H50 0.9500 . ?
C6S C5S 1.381(4) . ?
C6S H6S 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C5S H5S 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C8S H8S1 0.9800 . ?
C8S H8S2 0.9800 . ?
C8S H8S3 0.9800 . ?
C7S H7S1 0.9800 . ?
C7S H7S2 0.9800 . ?
C7S H7S3 0.9800 . ?

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
C54 N1 C1 113.37(19) . . ?
C54 N1 C7 111.20(19) . . ?
C1 N1 C7 102.6(2) . . ?
C29 N4 C20 112.76(19) . . ?
C29 N4 C25 113.30(19) . . ?
C20 N4 C25 106.4(2) . . ?
C11 N2 C2 109.11(19) . . ?
C11 N2 C7 113.6(2) . . ?
C2 N2 C7 106.37(19) . . ?
C38 N6 C47 113.2(2) . . ?
C38 N6 C43 106.50(19) . . ?
C47 N6 C43 112.9(2) . . ?
C18 N3 C25 112.0(2) . . ?
C18 N3 C19 111.2(2) . . ?
C25 N3 C19 102.89(19) . . ?
C37 N5 C36 113.0(2) . . ?
C37 N5 C43 102.00(19) . . ?
C36 N5 C43 111.5(2) . . ?
C48 C53 C52 121.6(2) . . ?
C48 C53 H53 119.2 . . ?
C52 C53 H53 119.2 . . ?
N1 C7 N2 107.82(19) . . ?
N1 C7 C8 112.2(2) . . ?
N2 C7 C8 111.7(2) . . ?
N1 C7 H7 108.3 . . ?
N2 C7 H7 108.3 . . ?
C8 C7 H7 108.3 . . ?
C53 C52 C51 120.4(3) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C35 C30 C31 117.8(3) . . ?
C35 C30 C29 122.0(3) . . ?
C31 C30 C29 120.1(2) . . ?
C17 C12 C13 118.2(2) . . ?
C17 C12 C11 119.6(2) . . ?
C13 C12 C11 121.9(2) . . ?
C35 C34 C33 121.3(3) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C50 C51 C52 118.3(3) . . ?
C50 C51 C54 120.2(2) . . ?
C52 C51 C54 121.5(2) . . ?
C34 C33 C32 117.7(3) . . ?
C34 C33 C36 122.1(2) . . ?
C32 C33 C36 120.1(3) . . ?
C34 C35 C30 120.9(3) . . ?
C34 C35 H35 119.5 . . ?
C30 C35 H35 119.5 . . ?
N4 C20 C19 102.23(19) . . ?
N4 C20 C21 117.0(2) . . ?
C19 C20 C21 110.3(2) . . ?
N4 C20 H20 109.0 . . ?
C19 C20 H20 109.0 . . ?
C21 C20 H20 109.0 . . ?
C1S C2S C3S 121.6(3) . . ?
C1S C2S H2S 119.2 . . ?
C3S C2S H2S 119.2 . . ?
C53 C48 C49 117.8(3) . . ?
C53 C48 C47 121.8(2) . . ?
C49 C48 C47 120.3(3) . . ?
C16 C15 C14 118.4(2) . . ?
C16 C15 C18 120.9(2) . . ?
C14 C15 C18 120.7(2) . . ?
N4 C29 C30 113.3(2) . . ?
N4 C29 H29A 108.9 . . ?
C30 C29 H29A 108.9 . . ?
N4 C29 H29B 108.9 . . ?
C30 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
N6 C47 C48 113.2(2) . . ?
N6 C47 H47A 108.9 . . ?
C48 C47 H47A 108.9 . . ?
N6 C47 H47B 108.9 . . ?
C48 C47 H47B 108.9 . . ?
H47A C47 H47B 107.8 . . ?
C15 C16 C17 120.7(3) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C14 C13 C12 120.9(3) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
N3 C19 C20 104.6(2) . . ?
N3 C19 C24 119.6(2) . . ?
C20 C19 C24 111.1(2) . . ?
N3 C19 H19 107.0 . . ?
C20 C19 H19 107.0 . . ?
C24 C19 H19 107.0 . . ?
N6 C38 C39 116.7(2) . . ?
N6 C38 C37 101.4(2) . . ?
C39 C38 C37 110.5(2) . . ?
N6 C38 H38 109.3 . . ?
C39 C38 H38 109.3 . . ?
C37 C38 H38 109.3 . . ?
C19 C24 C23 107.3(2) . . ?
C19 C24 H24A 110.3 . . ?
C23 C24 H24A 110.3 . . ?
C19 C24 H24B 110.3 . . ?
C23 C24 H24B 110.3 . . ?
H24A C24 H24B 108.5 . . ?
N2 C2 C3 117.2(2) . . ?
N2 C2 C1 102.3(2) . . ?
C3 C2 C1 111.6(2) . . ?
N2 C2 H2 108.4 . . ?
C3 C2 H2 108.4 . . ?
C1 C2 H2 108.4 . . ?
N1 C1 C6 120.2(2) . . ?
N1 C1 C2 104.7(2) . . ?
C6 C1 C2 111.0(2) . . ?
N1 C1 H1 106.7 . . ?
C6 C1 H1 106.7 . . ?
C2 C1 H1 106.7 . . ?
C12 C17 C16 121.1(3) . . ?
C12 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C31 C32 C33 121.1(3) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C1 C6 C5 107.8(2) . . ?
C1 C6 H6A 110.2 . . ?
C5 C6 H6A 110.2 . . ?
C1 C6 H6B 110.2 . . ?
C5 C6 H6B 110.2 . . ?
H6A C6 H6B 108.5 . . ?
N5 C37 C42 120.4(2) . . ?
N5 C37 C38 104.0(2) . . ?
C42 C37 C38 113.1(2) . . ?
N5 C37 H37 106.1 . . ?
C42 C37 H37 106.1 . . ?
C38 C37 H37 106.1 . . ?
C2 C3 C4 107.9(2) . . ?
C2 C3 H3A 110.1 . . ?
C4 C3 H3A 110.1 . . ?
C2 C3 H3B 110.1 . . ?
C4 C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?
C32 C31 C30 121.2(2) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
N5 C36 C33 111.7(2) . . ?
N5 C36 H36A 109.3 . . ?
C33 C36 H36A 109.3 . . ?
N5 C36 H36B 109.3 . . ?
C33 C36 H36B 109.3 . . ?
H36A C36 H36B 107.9 . . ?
C10 C8 C9 109.9(2) . . ?
C10 C8 C7 110.1(2) . . ?
C9 C8 C7 114.5(2) . . ?
C10 C8 H8 107.4 . . ?
C9 C8 H8 107.4 . . ?
C7 C8 H8 107.4 . . ?
N3 C18 C15 112.5(2) . . ?
N3 C18 H18A 109.1 . . ?
C15 C18 H18A 109.1 . . ?
N3 C18 H18B 109.1 . . ?
C15 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
N1 C54 C51 111.9(2) . . ?
N1 C54 H54A 109.2 . . ?
C51 C54 H54A 109.2 . . ?
N1 C54 H54B 109.2 . . ?
C51 C54 H54B 109.2 . . ?
H54A C54 H54B 107.9 . . ?
C45 C44 C46 110.6(2) . . ?
C45 C44 C43 115.4(2) . . ?
C46 C44 C43 109.6(2) . . ?
C45 C44 H44 107.0 . . ?
C46 C44 H44 107.0 . . ?
C43 C44 H44 107.0 . . ?
N2 C11 C12 116.3(2) . . ?
N2 C11 H11A 108.2 . . ?
C12 C11 H11A 108.2 . . ?
N2 C11 H11B 108.2 . . ?
C12 C11 H11B 108.2 . . ?
H11A C11 H11B 107.4 . . ?
C38 C39 C40 109.5(2) . . ?
C38 C39 H39A 109.8 . . ?
C40 C39 H39A 109.8 . . ?
C38 C39 H39B 109.8 . . ?
C40 C39 H39B 109.8 . . ?
H39A C39 H39B 108.2 . . ?
C27 C26 C28 110.7(2) . . ?
C27 C26 C25 114.1(2) . . ?
C28 C26 C25 110.6(2) . . ?
C27 C26 H26 107.0 . . ?
C28 C26 H26 107.0 . . ?
C25 C26 H26 107.0 . . ?
N3 C25 N4 107.78(19) . . ?
N3 C25 C26 113.3(2) . . ?
N4 C25 C26 110.7(2) . . ?
N3 C25 H25 108.3 . . ?
N4 C25 H25 108.3 . . ?
C26 C25 H25 108.3 . . ?
C40 C41 C42 111.5(2) . . ?
C40 C41 H41A 109.3 . . ?
C42 C41 H41A 109.3 . . ?
C40 C41 H41B 109.3 . . ?
C42 C41 H41B 109.3 . . ?
H41A C41 H41B 108.0 . . ?
C3S C4S C5S 121.2(3) . . ?
C3S C4S H4S 119.4 . . ?
C5S C4S H4S 119.4 . . ?
C22 C23 C24 112.1(2) . . ?
C22 C23 H23A 109.2 . . ?
C24 C23 H23A 109.2 . . ?
C22 C23 H23B 109.2 . . ?
C24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C5 C4 C3 111.9(2) . . ?
C5 C4 H4A 109.2 . . ?
C3 C4 H4A 109.2 . . ?
C5 C4 H4B 109.2 . . ?
C3 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C4S C3S C2S 118.0(2) . . ?
C4S C3S C8S 121.7(3) . . ?
C2S C3S C8S 120.3(3) . . ?
C50 C49 C48 120.8(3) . . ?
C50 C49 H49 119.6 . . ?
C48 C49 H49 119.6 . . ?
C6S C1S C2S 118.8(3) . . ?
C6S C1S C7S 120.9(3) . . ?
C2S C1S C7S 120.2(3) . . ?
C13 C14 C15 120.6(3) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C4 C5 C6 113.2(2) . . ?
C4 C5 H5A 108.9 . . ?
C6 C5 H5A 108.9 . . ?
C4 C5 H5B 108.9 . . ?
C6 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
C20 C21 C22 108.6(2) . . ?
C20 C21 H21A 110.0 . . ?
C22 C21 H21A 110.0 . . ?
C20 C21 H21B 110.0 . . ?
C22 C21 H21B 110.0 . . ?
H21A C21 H21B 108.4 . . ?
C37 C42 C41 107.2(2) . . ?
C37 C42 H42A 110.3 . . ?
C41 C42 H42A 110.3 . . ?
C37 C42 H42B 110.3 . . ?
C41 C42 H42B 110.3 . . ?
H42A C42 H42B 108.5 . . ?
N5 C43 N6 107.1(2) . . ?
N5 C43 C44 112.8(2) . . ?
N6 C43 C44 112.0(2) . . ?
N5 C43 H43 108.3 . . ?
N6 C43 H43 108.3 . . ?
C44 C43 H43 108.3 . . ?
C21 C22 C23 112.6(2) . . ?
C21 C22 H22A 109.1 . . ?
C23 C22 H22A 109.1 . . ?
C21 C22 H22B 109.1 . . ?
C23 C22 H22B 109.1 . . ?
H22A C22 H22B 107.8 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C49 C50 C51 121.1(2) . . ?
C49 C50 H50 119.4 . . ?
C51 C50 H50 119.4 . . ?
C1S C6S C5S 120.8(3) . . ?
C1S C6S H6S 119.6 . . ?
C5S C6S H6S 119.6 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C6S C5S C4S 119.5(3) . . ?
C6S C5S H5S 120.2 . . ?
C4S C5S H5S 120.2 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C41 C40 C39 112.5(2) . . ?
C41 C40 H40A 109.1 . . ?
C39 C40 H40A 109.1 . . ?
C41 C40 H40B 109.1 . . ?
C39 C40 H40B 109.1 . . ?
H40A C40 H40B 107.8 . . ?
C3S C8S H8S1 109.5 . . ?
C3S C8S H8S2 109.5 . . ?
H8S1 C8S H8S2 109.5 . . ?
C3S C8S H8S3 109.5 . . ?
H8S1 C8S H8S3 109.5 . . ?
H8S2 C8S H8S3 109.5 . . ?
C1S C7S H7S1 109.5 . . ?
C1S C7S H7S2 109.5 . . ?
H7S1 C7S H7S2 109.5 . . ?
C1S C7S H7S3 109.5 . . ?
H7S1 C7S H7S3 109.5 . . ?
H7S2 C7S H7S3 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
C54 N1 C7 N2 101.1(2) . . . . ?
C1 N1 C7 N2 -20.4(2) . . . . ?
C54 N1 C7 C8 -135.5(2) . . . . ?
C1 N1 C7 C8 103.0(2) . . . . ?
C11 N2 C7 N1 -124.5(2) . . . . ?
C2 N2 C7 N1 -4.4(3) . . . . ?
C11 N2 C7 C8 111.8(2) . . . . ?
C2 N2 C7 C8 -128.2(2) . . . . ?
C48 C53 C52 C51 0.3(4) . . . . ?
C53 C52 C51 C50 0.6(4) . . . . ?
C53 C52 C51 C54 -178.9(2) . . . . ?
C35 C34 C33 C32 -1.3(4) . . . . ?
C35 C34 C33 C36 176.8(2) . . . . ?
C33 C34 C35 C30 1.0(4) . . . . ?
C31 C30 C35 C34 0.1(4) . . . . ?
C29 C30 C35 C34 177.0(2) . . . . ?
C29 N4 C20 C19 152.4(2) . . . . ?
C25 N4 C20 C19 27.6(2) . . . . ?
C29 N4 C20 C21 -87.0(3) . . . . ?
C25 N4 C20 C21 148.2(2) . . . . ?
C52 C53 C48 C49 -1.0(4) . . . . ?
C52 C53 C48 C47 177.0(2) . . . . ?
C20 N4 C29 C30 166.6(2) . . . . ?
C25 N4 C29 C30 -72.4(3) . . . . ?
C35 C30 C29 N4 131.4(3) . . . . ?
C31 C30 C29 N4 -51.8(3) . . . . ?
C38 N6 C47 C48 174.5(2) . . . . ?
C43 N6 C47 C48 -64.4(3) . . . . ?
C53 C48 C47 N6 112.2(3) . . . . ?
C49 C48 C47 N6 -69.8(3) . . . . ?
C14 C15 C16 C17 0.4(4) . . . . ?
C18 C15 C16 C17 -179.4(3) . . . . ?
C17 C12 C13 C14 0.2(4) . . . . ?
C11 C12 C13 C14 -174.5(3) . . . . ?
C18 N3 C19 C20 -83.8(3) . . . . ?
C25 N3 C19 C20 36.4(2) . . . . ?
C18 N3 C19 C24 41.4(3) . . . . ?
C25 N3 C19 C24 161.5(2) . . . . ?
N4 C20 C19 N3 -40.1(2) . . . . ?
C21 C20 C19 N3 -165.2(2) . . . . ?
N4 C20 C19 C24 -170.5(2) . . . . ?
C21 C20 C19 C24 64.4(3) . . . . ?
C47 N6 C38 C39 -87.2(3) . . . . ?
C43 N6 C38 C39 148.1(2) . . . . ?
C47 N6 C38 C37 152.6(2) . . . . ?
C43 N6 C38 C37 28.0(2) . . . . ?
N3 C19 C24 C23 177.4(2) . . . . ?
C20 C19 C24 C23 -60.6(3) . . . . ?
C11 N2 C2 C3 -87.9(3) . . . . ?
C7 N2 C2 C3 149.2(2) . . . . ?
C11 N2 C2 C1 149.6(2) . . . . ?
C7 N2 C2 C1 26.7(2) . . . . ?
C54 N1 C1 C6 42.6(3) . . . . ?
C7 N1 C1 C6 162.6(2) . . . . ?
C54 N1 C1 C2 -82.9(2) . . . . ?
C7 N1 C1 C2 37.1(2) . . . . ?
N2 C2 C1 N1 -40.2(2) . . . . ?
C3 C2 C1 N1 -166.4(2) . . . . ?
N2 C2 C1 C6 -171.3(2) . . . . ?
C3 C2 C1 C6 62.5(3) . . . . ?
C13 C12 C17 C16 -0.5(4) . . . . ?
C11 C12 C17 C16 174.4(3) . . . . ?
C15 C16 C17 C12 0.2(4) . . . . ?
C34 C33 C32 C31 0.7(4) . . . . ?
C36 C33 C32 C31 -177.5(2) . . . . ?
N1 C1 C6 C5 179.9(2) . . . . ?
C2 C1 C6 C5 -57.5(3) . . . . ?
C36 N5 C37 C42 48.5(3) . . . . ?
C43 N5 C37 C42 168.3(2) . . . . ?
C36 N5 C37 C38 -79.4(2) . . . . ?
C43 N5 C37 C38 40.3(2) . . . . ?
N6 C38 C37 N5 -43.1(2) . . . . ?
C39 C38 C37 N5 -167.5(2) . . . . ?
N6 C38 C37 C42 -175.4(2) . . . . ?
C39 C38 C37 C42 60.2(3) . . . . ?
N2 C2 C3 C4 -176.1(2) . . . . ?
C1 C2 C3 C4 -58.6(3) . . . . ?
C33 C32 C31 C30 0.4(4) . . . . ?
C35 C30 C31 C32 -0.8(4) . . . . ?
C29 C30 C31 C32 -177.8(2) . . . . ?
C37 N5 C36 C33 -176.2(2) . . . . ?
C43 N5 C36 C33 69.7(3) . . . . ?
C34 C33 C36 N5 -101.2(3) . . . . ?
C32 C33 C36 N5 76.9(3) . . . . ?
N1 C7 C8 C10 69.4(3) . . . . ?
N2 C7 C8 C10 -169.4(2) . . . . ?
N1 C7 C8 C9 -55.0(3) . . . . ?
N2 C7 C8 C9 66.2(3) . . . . ?
C25 N3 C18 C15 63.6(3) . . . . ?
C19 N3 C18 C15 178.2(2) . . . . ?
C16 C15 C18 N3 -111.9(3) . . . . ?
C14 C15 C18 N3 68.3(3) . . . . ?
C1 N1 C54 C51 -171.5(2) . . . . ?
C7 N1 C54 C51 73.6(3) . . . . ?
C50 C51 C54 N1 74.0(3) . . . . ?
C52 C51 C54 N1 -106.6(3) . . . . ?
C2 N2 C11 C12 175.3(2) . . . . ?
C7 N2 C11 C12 -66.2(3) . . . . ?
C17 C12 C11 N2 134.8(3) . . . . ?
C13 C12 C11 N2 -50.5(4) . . . . ?
N6 C38 C39 C40 -169.4(2) . . . . ?
C37 C38 C39 C40 -54.3(3) . . . . ?
C18 N3 C25 N4 100.5(2) . . . . ?
C19 N3 C25 N4 -19.0(2) . . . . ?
C18 N3 C25 C26 -136.6(2) . . . . ?
C19 N3 C25 C26 103.9(2) . . . . ?
C29 N4 C25 N3 -130.3(2) . . . . ?
C20 N4 C25 N3 -5.8(2) . . . . ?
C29 N4 C25 C26 105.3(2) . . . . ?
C20 N4 C25 C26 -130.2(2) . . . . ?
C27 C26 C25 N3 -63.6(3) . . . . ?
C28 C26 C25 N3 62.0(3) . . . . ?
C27 C26 C25 N4 57.6(3) . . . . ?
C28 C26 C25 N4 -176.7(2) . . . . ?
C19 C24 C23 C22 55.0(3) . . . . ?
C2 C3 C4 C5 54.5(3) . . . . ?
C5S C4S C3S C2S 0.7(4) . . . . ?
C5S C4S C3S C8S -178.0(3) . . . . ?
C1S C2S C3S C4S 0.0(4) . . . . ?
C1S C2S C3S C8S 178.7(3) . . . . ?
C53 C48 C49 C50 0.8(4) . . . . ?
C47 C48 C49 C50 -177.2(2) . . . . ?
C3S C2S C1S C6S -0.8(4) . . . . ?
C3S C2S C1S C7S 178.8(3) . . . . ?
C12 C13 C14 C15 0.4(4) . . . . ?
C16 C15 C14 C13 -0.7(4) . . . . ?
C18 C15 C14 C13 179.1(3) . . . . ?
C3 C4 C5 C6 -54.9(3) . . . . ?
C1 C6 C5 C4 54.7(3) . . . . ?
N4 C20 C21 C22 -174.6(2) . . . . ?
C19 C20 C21 C22 -58.4(3) . . . . ?
N5 C37 C42 C41 176.7(2) . . . . ?
C38 C37 C42 C41 -59.5(3) . . . . ?
C40 C41 C42 C37 56.7(3) . . . . ?
C37 N5 C43 N6 -22.7(2) . . . . ?
C36 N5 C43 N6 98.1(2) . . . . ?
C37 N5 C43 C44 101.0(2) . . . . ?
C36 N5 C43 C44 -138.2(2) . . . . ?
C38 N6 C43 N5 -4.0(3) . . . . ?
C47 N6 C43 N5 -128.8(2) . . . . ?
C38 N6 C43 C44 -128.1(2) . . . . ?
C47 N6 C43 C44 107.1(2) . . . . ?
C45 C44 C43 N5 -61.1(3) . . . . ?
C46 C44 C43 N5 64.5(3) . . . . ?
C45 C44 C43 N6 59.8(3) . . . . ?
C46 C44 C43 N6 -174.6(2) . . . . ?
C20 C21 C22 C23 53.7(3) . . . . ?
C24 C23 C22 C21 -53.7(3) . . . . ?
C48 C49 C50 C51 0.0(4) . . . . ?
C52 C51 C50 C49 -0.7(4) . . . . ?
C54 C51 C50 C49 178.7(2) . . . . ?
C2S C1S C6S C5S 0.9(4) . . . . ?
C7S C1S C6S C5S -178.7(3) . . . . ?
C1S C6S C5S C4S -0.2(4) . . . . ?
C3S C4S C5S C6S -0.6(4) . . . . ?
C42 C41 C40 C39 -56.0(3) . . . . ?
C38 C39 C40 C41 53.7(3) . . . . ?

_refine_diff_density_max         0.215
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.045



####################################################################### 
# 
# 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_3b
_database_code_depnum_ccdc_archive 'CCDC 2184539'
loop_
_audit_author_name
_audit_author_address
'Agnieszka Janiak'
;Faculty of Chemistry, Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2022-07-06 deposited with the CCDC.	2022-08-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C51 H72 N6'
_chemical_formula_sum            'C51 H72 N6'
_chemical_formula_weight         769.14

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'

_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                   9.4631(7)
_cell_length_b                   12.7155(11)
_cell_length_c                   19.2980(7)
_cell_angle_alpha                86.280(5)
_cell_angle_beta                 89.524(4)
_cell_angle_gamma                87.865(7)
_cell_volume                     2315.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    6543
_cell_measurement_theta_min      2.265
_cell_measurement_theta_max      67.777

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_F_000             840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5283 26756 11470 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.4717 26609 11470 nmt -0.9999 -0.0047 0.0069 0.0104 -1.0002 0.0937 -0.0071
0.0157 1.0003
_oxdiff_twin_integration_method  simultaneous
_twin_special_details            
;
Component 2 rotated by 179.5414° 
 around [0.00 0.05 1.00] (reciprocal) or [-0.00 0.01 1.00] (direct)
;
_exptl_absorpt_coefficient_mu    0.490
_shelx_estimated_absorpt_T_min   0.867
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.76075
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5357
_diffrn_reflns_number            31289
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.294
_diffrn_reflns_theta_max         73.266
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_point_group_measured_fraction_full 0.942
_reflns_number_total             31289
_reflns_number_gt                22794
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.869
_reflns_Friedel_fraction_max     0.845
_reflns_Friedel_fraction_full    0.893

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          'Refined as a 2-component twin.,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)+(0.1130P)²+0.4674P] 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 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.4(4)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         31289
_refine_ls_number_parameters     1034
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0704
_refine_ls_wR_factor_ref         0.2076
_refine_ls_wR_factor_gt          0.1841
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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
N10 N 1.4508(6) -0.0684(5) 0.3361(3) 0.0455(13) Uani 1 1 d . . . . .
N8 N 0.9871(6) 0.2302(5) 0.0100(3) 0.0463(13) Uani 1 1 d . . . . .
N3 N 0.0100(6) 0.7612(4) 0.5235(2) 0.0430(12) Uani 1 1 d . . . . .
N1 N -0.4505(6) 1.0663(4) 0.8225(2) 0.0426(12) Uani 1 1 d . . . . .
N4 N 0.1636(5) 0.6313(4) 0.5842(3) 0.0430(12) Uani 1 1 d . . . . .
N5 N 0.2394(6) 0.6862(4) 0.9376(3) 0.0448(12) Uani 1 1 d . . . . .
N2 N -0.5064(5) 1.0386(5) 0.7036(3) 0.0450(13) Uani 1 1 d . . . . .
N7 N 0.8228(6) 0.3561(4) 0.0576(3) 0.0454(12) Uani 1 1 d . . . . .
N12 N 0.7823(6) 0.3320(5) 0.4188(3) 0.0465(12) Uani 1 1 d . . . . .
N6 N 0.0611(6) 0.7633(5) 1.0113(3) 0.0462(13) Uani 1 1 d . . . . .
N11 N 0.9584(6) 0.2571(5) 0.4978(3) 0.0466(13) Uani 1 1 d . . . . .
N9 N 1.5039(6) -0.0364(5) 0.2141(3) 0.0486(13) Uani 1 1 d . . . . .
C1 C -0.5451(7) 1.1502(5) 0.7918(3) 0.0421(14) Uani 1 1 d . . . . .
H1 H -0.483254 1.204067 0.768384 0.051 Uiso 1 1 calc R U . . .
C14 C -0.2427(7) 0.7777(6) 0.5526(3) 0.0471(15) Uani 1 1 d . . . . .
C17 C -0.1304(7) 0.7197(6) 0.5119(3) 0.0475(15) Uani 1 1 d . . . . .
H17A H -0.129590 0.643610 0.526503 0.057 Uiso 1 1 calc R U . . .
H17B H -0.152957 0.727843 0.461804 0.057 Uiso 1 1 calc R U . . .
C28 C 0.1484(7) 0.5499(5) 0.7040(3) 0.0445(15) Uani 1 1 d . . . . .
C35 C 0.2938(7) 0.7002(6) 1.0075(3) 0.0453(15) Uani 1 1 d . . . . .
H35 H 0.331248 0.772771 1.006569 0.054 Uiso 1 1 calc R U . . .
C81 C 1.2134(7) 0.1030(6) 0.4923(3) 0.0494(16) Uani 1 1 d . . . . .
H81 H 1.145005 0.075052 0.524088 0.059 Uiso 1 1 calc R U . . .
C33 C 0.2819(8) 0.5731(5) 0.7286(3) 0.0475(16) Uani 1 1 d . . . . .
H33 H 0.358454 0.583316 0.696975 0.057 Uiso 1 1 calc R U . . .
C13 C -0.2649(7) 0.8864(6) 0.5395(3) 0.0481(16) Uani 1 1 d . . . . .
H13 H -0.210549 0.922846 0.504679 0.058 Uiso 1 1 calc R U . . .
C24 C 0.0658(7) 0.7263(5) 0.5930(3) 0.0433(14) Uani 1 1 d . . . . .
H24 H -0.014519 0.705289 0.624265 0.052 Uiso 1 1 calc R U . . .
C30 C 0.0614(7) 0.5455(5) 0.8215(3) 0.0465(15) Uani 1 1 d . . . . .
H30 H -0.015642 0.536804 0.853030 0.056 Uiso 1 1 calc R U . . .
C41 C 0.1042(7) 0.7514(5) 0.9369(3) 0.0439(14) Uani 1 1 d . . . . .
H41 H 0.029563 0.713310 0.913299 0.053 Uiso 1 1 calc R U . . .
C11 C -0.4463(7) 0.8898(6) 0.6290(3) 0.0466(16) Uani 1 1 d . . . . .
C12 C -0.3661(7) 0.9421(6) 0.5772(3) 0.0490(16) Uani 1 1 d . . . . .
H12 H -0.380542 1.015883 0.567484 0.059 Uiso 1 1 calc R U . . .
C61 C 1.1267(7) 0.2729(6) -0.0069(3) 0.0513(16) Uani 1 1 d . . . . .
H61A H 1.124075 0.349401 0.000017 0.062 Uiso 1 1 calc R U . . .
H61B H 1.149463 0.263321 -0.056291 0.062 Uiso 1 1 calc R U . . .
C18 C 0.1216(7) 0.7212(5) 0.4773(3) 0.0434(14) Uani 1 1 d . . . . .
H18 H 0.204006 0.767334 0.481612 0.052 Uiso 1 1 calc R U . . .
C27 C 0.1282(8) 0.5380(6) 0.6270(3) 0.0492(16) Uani 1 1 d . . . . .
H27A H 0.188091 0.477466 0.612856 0.059 Uiso 1 1 calc R U . . .
H27B H 0.028428 0.521968 0.618761 0.059 Uiso 1 1 calc R U . . .
C19 C 0.1658(7) 0.6145(5) 0.5096(3) 0.0433(14) Uani 1 1 d . . . . .
H19 H 0.091905 0.563360 0.499873 0.052 Uiso 1 1 calc R U . . .
C46 C -0.2109(7) 0.9096(6) 0.9959(3) 0.0524(17) Uani 1 1 d . . . . .
H46 H -0.149788 0.941806 1.026416 0.063 Uiso 1 1 calc R U . . .
C6 C -0.6466(7) 1.2095(6) 0.8383(3) 0.0478(15) Uani 1 1 d . . . . .
H6A H -0.593883 1.242795 0.874590 0.057 Uiso 1 1 calc R U . . .
H6B H -0.714216 1.160577 0.861170 0.057 Uiso 1 1 calc R U . . .
C40 C 0.4092(7) 0.6256(6) 1.0377(3) 0.0516(17) Uani 1 1 d . . . . .
H40A H 0.493006 0.626079 1.006656 0.062 Uiso 1 1 calc R U . . .
H40B H 0.375232 0.552783 1.043059 0.062 Uiso 1 1 calc R U . . .
C69 C 1.6206(7) -0.0975(6) 0.2484(3) 0.0455(15) Uani 1 1 d . . . . .
H69 H 1.689969 -0.048169 0.265910 0.055 Uiso 1 1 calc R U . . .
C64 C 1.3708(8) 0.0577(6) 0.0779(4) 0.0546(17) Uani 1 1 d . . . . .
H64 H 1.390888 -0.015333 0.073654 0.066 Uiso 1 1 calc R U . . .
C42 C 0.1225(7) 0.8568(6) 0.8989(3) 0.0476(15) Uani 1 1 d . . . . .
H42A H 0.200276 0.892879 0.920426 0.057 Uiso 1 1 calc R U . . .
H42B H 0.034749 0.900720 0.903475 0.057 Uiso 1 1 calc R U . . .
C4 C -0.7998(7) 1.2478(6) 0.7314(4) 0.0528(17) Uani 1 1 d . . . . .
H4A H -0.844555 1.305882 0.701591 0.063 Uiso 1 1 calc R U . . .
H4B H -0.875650 1.202432 0.750158 0.063 Uiso 1 1 calc R U . . .
C2 C -0.6216(6) 1.1002(6) 0.7350(3) 0.0446(15) Uani 1 1 d . . . . .
H2 H -0.691800 1.050791 0.756421 0.054 Uiso 1 1 calc R U . . .
C29 C 0.0393(7) 0.5361(6) 0.7511(3) 0.0484(15) Uani 1 1 d . . . . .
H29 H -0.051708 0.520069 0.735267 0.058 Uiso 1 1 calc R U . . .
C63 C 1.2684(8) 0.1108(6) 0.0350(3) 0.0531(17) Uani 1 1 d . . . . .
H63 H 1.217586 0.072821 0.003207 0.064 Uiso 1 1 calc R U . . .
C71 C 1.6459(7) -0.2126(6) 0.3582(3) 0.0456(15) Uani 1 1 d . . . . .
H71A H 1.593152 -0.247642 0.397190 0.055 Uiso 1 1 calc R U . . .
H71B H 1.713642 -0.164888 0.377411 0.055 Uiso 1 1 calc R U . . .
C102 C 0.8547(8) 0.4554(6) 0.0886(3) 0.0515(16) Uani 1 1 d . . . . .
H10A H 0.787911 0.511753 0.069818 0.062 Uiso 1 1 calc R U . . .
H10B H 0.951294 0.475390 0.074323 0.062 Uiso 1 1 calc R U . . .
C10 C -0.5583(7) 0.9487(6) 0.6690(4) 0.0498(16) Uani 1 1 d . . . . .
H10C H -0.634524 0.974169 0.636624 0.060 Uiso 1 1 calc R U . . .
H10D H -0.600017 0.898972 0.704409 0.060 Uiso 1 1 calc R U . . .
C99 C 0.8453(8) 0.4493(5) 0.1666(4) 0.0499(16) Uani 1 1 d . . . . .
C26 C 0.0471(8) 0.9070(6) 0.6395(4) 0.0523(16) Uani 1 1 d . . . . .
H26A H 0.005390 0.937737 0.596149 0.079 Uiso 1 1 calc R U . . .
H26B H 0.101725 0.960116 0.660966 0.079 Uiso 1 1 calc R U . . .
H26C H -0.028412 0.883690 0.671371 0.079 Uiso 1 1 calc R U . . .
C70 C 1.5447(7) -0.1510(5) 0.3092(3) 0.0427(14) Uani 1 1 d . . . . .
H70 H 1.482366 -0.203501 0.289686 0.051 Uiso 1 1 calc R U . . .
C7 C -0.4023(7) 1.0101(6) 0.7607(3) 0.0504(17) Uani 1 1 d . . . . .
H7 H -0.398145 0.932188 0.771827 0.060 Uiso 1 1 calc R U . . .
C25 C 0.1438(7) 0.8133(6) 0.6242(3) 0.0477(15) Uani 1 1 d . . . . .
H25A H 0.219224 0.837247 0.591655 0.057 Uiso 1 1 calc R U . . .
H25B H 0.189524 0.785013 0.667812 0.057 Uiso 1 1 calc R U . . .
C82 C 1.2127(7) 0.2098(6) 0.4758(3) 0.0503(16) Uani 1 1 d . . . . .
C52 C 0.8189(7) 0.3689(6) -0.0182(3) 0.0470(15) Uani 1 1 d . . . . .
H52 H 0.886829 0.423845 -0.034234 0.056 Uiso 1 1 calc R U . . .
C72 C 1.7249(8) -0.2954(6) 0.3162(4) 0.0518(16) Uani 1 1 d . . . . .
H72A H 1.795443 -0.334883 0.346398 0.062 Uiso 1 1 calc R U . . .
H72B H 1.656770 -0.346292 0.300931 0.062 Uiso 1 1 calc R U . . .
C45 C -0.1953(7) 0.8022(6) 0.9873(3) 0.0494(16) Uani 1 1 d . . . . .
C74 C 1.6987(7) -0.1781(6) 0.2056(3) 0.0502(16) Uani 1 1 d . . . . .
H74A H 1.752351 -0.141519 0.167584 0.060 Uiso 1 1 calc R U . . .
H74B H 1.630071 -0.223558 0.184763 0.060 Uiso 1 1 calc R U . . .
C31 C 0.1919(7) 0.5672(5) 0.8468(3) 0.0429(14) Uani 1 1 d . . . . .
C44 C -0.0853(8) 0.7341(6) 1.0265(4) 0.0557(18) Uani 1 1 d . . . . .
H44A H -0.103112 0.738048 1.076869 0.067 Uiso 1 1 calc R U . . .
H44B H -0.095927 0.659939 1.015219 0.067 Uiso 1 1 calc R U . . .
C62 C 1.2408(7) 0.2179(6) 0.0386(3) 0.0485(16) Uani 1 1 d . . . . .
C5 C -0.7257(8) 1.2941(6) 0.7911(4) 0.0532(17) Uani 1 1 d . . . . .
H5A H -0.796563 1.332050 0.819225 0.064 Uiso 1 1 calc R U . . .
H5B H -0.657534 1.345956 0.772254 0.064 Uiso 1 1 calc R U . . .
C53 C 0.8749(7) 0.2631(6) -0.0395(3) 0.0465(15) Uani 1 1 d . . . . .
H53 H 0.796994 0.212852 -0.030536 0.056 Uiso 1 1 calc R U . . .
C15 C -0.3239(8) 0.7270(6) 0.6029(4) 0.0544(17) Uani 1 1 d . . . . .
H15 H -0.311149 0.652937 0.611949 0.065 Uiso 1 1 calc R U . . .
C39 C 0.4472(8) 0.6638(7) 1.1083(4) 0.0608(19) Uani 1 1 d . . . . .
H39A H 0.519383 0.614612 1.130543 0.073 Uiso 1 1 calc R U . . .
H39B H 0.488751 0.734084 1.101622 0.073 Uiso 1 1 calc R U . . .
C3 C -0.6989(7) 1.1826(6) 0.6869(3) 0.0484(15) Uani 1 1 d . . . . .
H3A H -0.752869 1.147695 0.651709 0.058 Uiso 1 1 calc R U . . .
H3B H -0.630122 1.228932 0.662423 0.058 Uiso 1 1 calc R U . . .
C92 C 0.9124(7) 0.2637(5) 0.4235(3) 0.0447(15) Uani 1 1 d . . . . .
H92 H 0.987864 0.296666 0.393699 0.054 Uiso 1 1 calc R U . . .
C58 C 0.9290(7) 0.2671(5) 0.0757(3) 0.0460(15) Uani 1 1 d . . . . .
H58 H 1.006990 0.293523 0.103765 0.055 Uiso 1 1 calc R U . . .
C23 C 0.0954(8) 0.7160(6) 0.4004(3) 0.0510(16) Uani 1 1 d . . . . .
H23A H 0.064722 0.786358 0.379795 0.061 Uiso 1 1 calc R U . . .
H23B H 0.020079 0.666005 0.392840 0.061 Uiso 1 1 calc R U . . .
C93 C 0.8843(8) 0.1553(6) 0.3993(4) 0.0508(16) Uani 1 1 d . . . . .
H93A H 0.805111 0.124961 0.426738 0.061 Uiso 1 1 calc R U . . .
H93B H 0.969171 0.108564 0.407963 0.061 Uiso 1 1 calc R U . . .
C50 C -0.2862(8) 0.7586(6) 0.9426(4) 0.0586(18) Uani 1 1 d . . . . .
H50 H -0.276912 0.685411 0.935457 0.070 Uiso 1 1 calc R U . . .
C65 C 1.4423(7) 0.1103(6) 0.1259(3) 0.0531(17) Uani 1 1 d . . . . .
C47 C -0.3149(8) 0.9701(6) 0.9605(3) 0.0515(16) Uani 1 1 d . . . . .
H47 H -0.323982 1.043401 0.967224 0.062 Uiso 1 1 calc R U . . .
C80 C 1.3122(7) 0.0355(6) 0.4634(3) 0.0511(16) Uani 1 1 d . . . . .
H80 H 1.310359 -0.038087 0.475481 0.061 Uiso 1 1 calc R U . . .
C94 C 0.8480(8) 0.1587(6) 0.3226(4) 0.0560(18) Uani 1 1 d . . . . .
H94A H 0.759163 0.199503 0.314457 0.084 Uiso 1 1 calc R U . . .
H94B H 0.837530 0.086688 0.308584 0.084 Uiso 1 1 calc R U . . .
H94C H 0.923955 0.191998 0.295334 0.084 Uiso 1 1 calc R U . . .
C100 C 0.9601(9) 0.4678(6) 0.2070(4) 0.0549(17) Uani 1 1 d . . . . .
H100 H 1.048220 0.482450 0.185172 0.066 Uiso 1 1 calc R U . . .
C48 C -0.4058(7) 0.9267(6) 0.9154(3) 0.0486(16) Uani 1 1 d . . . . .
C96 C 0.8240(8) 0.4418(5) 0.3123(3) 0.0484(16) Uani 1 1 d . . . . .
C68 C 1.5539(7) 0.0540(6) 0.1717(4) 0.0521(16) Uani 1 1 d . . . . .
H68A H 1.632784 0.029793 0.141903 0.063 Uiso 1 1 calc R U . . .
H68B H 1.591876 0.105024 0.202714 0.063 Uiso 1 1 calc R U . . .
C85 C 1.1065(8) 0.2845(6) 0.5075(4) 0.0538(17) Uani 1 1 d . . . . .
H85A H 1.125257 0.285032 0.557882 0.065 Uiso 1 1 calc R U . . .
H85B H 1.120045 0.356619 0.486660 0.065 Uiso 1 1 calc R U . . .
C36 C 0.1636(7) 0.7002(6) 1.0541(3) 0.0474(16) Uani 1 1 d . . . . .
H36 H 0.130369 0.626540 1.061202 0.057 Uiso 1 1 calc R U . . .
C34 C 0.2174(8) 0.5758(6) 0.9234(3) 0.0503(16) Uani 1 1 d . . . . .
H34A H 0.134978 0.549618 0.950419 0.060 Uiso 1 1 calc R U . . .
H34B H 0.301637 0.531598 0.937984 0.060 Uiso 1 1 calc R U . . .
C49 C -0.3924(8) 0.8207(6) 0.9076(4) 0.0579(18) Uani 1 1 d . . . . .
H49 H -0.455703 0.788688 0.878066 0.069 Uiso 1 1 calc R U . . .
C87 C 0.7304(7) 0.3239(6) 0.4910(3) 0.0462(15) Uani 1 1 d . . . . .
H87 H 0.690849 0.252298 0.499267 0.055 Uiso 1 1 calc R U . . .
C54 C 0.9035(8) 0.2669(7) -0.1168(3) 0.0560(18) Uani 1 1 d . . . . .
H54A H 0.940943 0.197432 -0.130416 0.067 Uiso 1 1 calc R U . . .
H54B H 0.974509 0.320237 -0.129562 0.067 Uiso 1 1 calc R U . . .
C8 C -0.2529(8) 1.0492(6) 0.7371(3) 0.0539(17) Uani 1 1 d . . . . .
H8A H -0.228133 1.022076 0.691479 0.065 Uiso 1 1 calc R U . . .
H8B H -0.255884 1.127212 0.731811 0.065 Uiso 1 1 calc R U . . .
C73 C 1.7998(8) -0.2453(6) 0.2528(4) 0.0541(17) Uani 1 1 d . . . . .
H73A H 1.844728 -0.301615 0.226099 0.065 Uiso 1 1 calc R U . . .
H73B H 1.875458 -0.200739 0.268343 0.065 Uiso 1 1 calc R U . . .
C32 C 0.3021(8) 0.5812(5) 0.7992(3) 0.0484(16) Uani 1 1 d . . . . .
H32 H 0.393085 0.596535 0.815414 0.058 Uiso 1 1 calc R U . . .
C51 C -0.5161(7) 0.9960(6) 0.8761(3) 0.0517(17) Uani 1 1 d . . . . .
H51A H -0.583430 0.950993 0.853970 0.062 Uiso 1 1 calc R U . . .
H51B H -0.569828 1.038923 0.909097 0.062 Uiso 1 1 calc R U . . .
C79 C 1.4145(7) 0.0739(6) 0.4167(3) 0.0499(16) Uani 1 1 d . . . . .
C83 C 1.3161(8) 0.2483(7) 0.4301(4) 0.0622(19) Uani 1 1 d . . . . .
H83 H 1.318074 0.322012 0.418488 0.075 Uiso 1 1 calc R U . . .
C60 C 0.9557(8) 0.0894(6) 0.1425(4) 0.0578(18) Uani 1 1 d . . . . .
H60A H 0.993065 0.053362 0.102462 0.087 Uiso 1 1 calc R U . . .
H60B H 0.905154 0.039361 0.173453 0.087 Uiso 1 1 calc R U . . .
H60C H 1.033983 0.117555 0.167600 0.087 Uiso 1 1 calc R U . . .
C101 C 0.9499(8) 0.4656(6) 0.2789(3) 0.0527(17) Uani 1 1 d . . . . .
H101 H 1.030012 0.480592 0.305433 0.063 Uiso 1 1 calc R U . . .
C98 C 0.7178(8) 0.4248(6) 0.2002(4) 0.0534(17) Uani 1 1 d . . . . .
H98 H 0.637486 0.410210 0.173693 0.064 Uiso 1 1 calc R U . . .
C97 C 0.7086(8) 0.4218(6) 0.2720(4) 0.0530(17) Uani 1 1 d . . . . .
H97 H 0.621285 0.405728 0.294110 0.064 Uiso 1 1 calc R U . . .
C59 C 0.8554(7) 0.1788(6) 0.1176(3) 0.0512(16) Uani 1 1 d . . . . .
H59A H 0.807812 0.208328 0.158284 0.061 Uiso 1 1 calc R U . . .
H59B H 0.781662 0.150754 0.088484 0.061 Uiso 1 1 calc R U . . .
C20 C 0.3057(8) 0.5759(6) 0.4801(4) 0.0552(18) Uani 1 1 d . . . . .
H20A H 0.330686 0.504131 0.500411 0.066 Uiso 1 1 calc R U . . .
H20B H 0.381480 0.623374 0.491503 0.066 Uiso 1 1 calc R U . . .
C16 C -0.4252(8) 0.7828(6) 0.6409(4) 0.0567(18) Uani 1 1 d . . . . .
H16 H -0.480093 0.746001 0.675341 0.068 Uiso 1 1 calc R U . . .
C86 C 0.8611(7) 0.3253(6) 0.5347(3) 0.0470(15) Uani 1 1 d . . . . .
H86 H 0.897217 0.398360 0.532481 0.056 Uiso 1 1 calc R U . . .
C43 C 0.1559(8) 0.8464(6) 0.8216(3) 0.0542(17) Uani 1 1 d . . . . .
H43A H 0.244308 0.804758 0.816815 0.081 Uiso 1 1 calc R U . . .
H43B H 0.166054 0.916733 0.798501 0.081 Uiso 1 1 calc R U . . .
H43C H 0.078781 0.811191 0.799998 0.081 Uiso 1 1 calc R U . . .
C76 C 1.2502(8) -0.0478(6) 0.2520(3) 0.0575(18) Uani 1 1 d . . . . .
H76A H 1.224419 -0.019791 0.204550 0.069 Uiso 1 1 calc R U . . .
H76B H 1.252595 -0.125755 0.252759 0.069 Uiso 1 1 calc R U . . .
C37 C 0.1973(8) 0.7408(7) 1.1241(3) 0.0581(19) Uani 1 1 d . . . . .
H37A H 0.112990 0.737560 1.154757 0.070 Uiso 1 1 calc R U . . .
H37B H 0.225708 0.815002 1.118207 0.070 Uiso 1 1 calc R U . . .
C95 C 0.8081(8) 0.4385(6) 0.3907(3) 0.0524(17) Uani 1 1 d . . . . .
H95A H 0.895247 0.463487 0.411254 0.063 Uiso 1 1 calc R U . . .
H95B H 0.728340 0.486404 0.403176 0.063 Uiso 1 1 calc R U . . .
C21 C 0.2909(8) 0.5742(7) 0.4007(4) 0.061(2) Uani 1 1 d . . . . .
H21A H 0.384613 0.557236 0.380325 0.073 Uiso 1 1 calc R U . . .
H21B H 0.226844 0.517614 0.390204 0.073 Uiso 1 1 calc R U . . .
C78 C 1.5190(8) -0.0019(6) 0.3841(4) 0.0538(17) Uani 1 1 d . . . . .
H78A H 1.592539 0.038808 0.358818 0.065 Uiso 1 1 calc R U . . .
H78B H 1.566103 -0.047356 0.421321 0.065 Uiso 1 1 calc R U . . .
C38 C 0.3185(9) 0.6711(7) 1.1561(4) 0.064(2) Uani 1 1 d . . . . .
H38A H 0.347148 0.699887 1.200127 0.077 Uiso 1 1 calc R U . . .
H38B H 0.284227 0.599315 1.167315 0.077 Uiso 1 1 calc R U . . .
C84 C 1.4161(8) 0.1816(7) 0.4012(4) 0.062(2) Uani 1 1 d . . . . .
H84 H 1.486214 0.210014 0.370633 0.074 Uiso 1 1 calc R U . . .
C57 C 0.6757(8) 0.3971(7) -0.0508(4) 0.0559(18) Uani 1 1 d . . . . .
H57A H 0.641378 0.467430 -0.037396 0.067 Uiso 1 1 calc R U . . .
H57B H 0.606000 0.344676 -0.034506 0.067 Uiso 1 1 calc R U . . .
C75 C 1.4025(8) -0.0092(7) 0.2706(3) 0.0557(18) Uani 1 1 d . . . . .
H75 H 1.399282 0.068486 0.276317 0.067 Uiso 1 1 calc R U . . .
C91 C 0.8265(9) 0.2914(7) 0.6093(3) 0.065(2) Uani 1 1 d . . . . .
H91A H 0.911734 0.293923 0.638466 0.078 Uiso 1 1 calc R U . . .
H91B H 0.793909 0.218089 0.612419 0.078 Uiso 1 1 calc R U . . .
C22 C 0.2332(9) 0.6790(7) 0.3666(4) 0.063(2) Uani 1 1 d . . . . .
H22A H 0.304482 0.733345 0.370210 0.075 Uiso 1 1 calc R U . . .
H22B H 0.216699 0.670603 0.316713 0.075 Uiso 1 1 calc R U . . .
C67 C 1.3115(8) 0.2695(7) 0.0870(4) 0.0612(19) Uani 1 1 d . . . . .
H67 H 1.291386 0.342538 0.091163 0.073 Uiso 1 1 calc R U . . .
C89 C 0.5798(9) 0.3724(8) 0.5889(4) 0.072(2) Uani 1 1 d . . . . .
H89A H 0.509518 0.424468 0.605832 0.086 Uiso 1 1 calc R U . . .
H89B H 0.536134 0.302718 0.591531 0.086 Uiso 1 1 calc R U . . .
C9 C -0.1420(8) 1.0121(7) 0.7892(4) 0.0616(19) Uani 1 1 d . . . . .
H9A H -0.166040 1.039462 0.834286 0.092 Uiso 1 1 calc R U . . .
H9B H -0.049918 1.037705 0.773571 0.092 Uiso 1 1 calc R U . . .
H9C H -0.137604 0.934810 0.793719 0.092 Uiso 1 1 calc R U . . .
C88 C 0.6166(8) 0.4033(7) 0.5134(4) 0.061(2) Uani 1 1 d . . . . .
H88A H 0.652507 0.475632 0.509061 0.073 Uiso 1 1 calc R U . . .
H88B H 0.531892 0.401218 0.483837 0.073 Uiso 1 1 calc R U . . .
C55 C 0.7637(9) 0.2961(7) -0.1544(4) 0.063(2) Uani 1 1 d . . . . .
H55A H 0.782024 0.305140 -0.204930 0.075 Uiso 1 1 calc R U . . .
H55B H 0.698323 0.237542 -0.146195 0.075 Uiso 1 1 calc R U . . .
C77 C 1.1425(9) -0.0119(7) 0.3018(4) 0.065(2) Uani 1 1 d . . . . .
H77A H 1.166966 -0.040667 0.348667 0.098 Uiso 1 1 calc R U . . .
H77B H 1.049813 -0.036416 0.289121 0.098 Uiso 1 1 calc R U . . .
H77C H 1.139184 0.065351 0.300636 0.098 Uiso 1 1 calc R U . . .
C66 C 1.4127(8) 0.2171(7) 0.1304(4) 0.063(2) Uani 1 1 d . . . . .
H66 H 1.461203 0.254925 0.163205 0.075 Uiso 1 1 calc R U . . .
C56 C 0.6927(9) 0.3976(7) -0.1299(4) 0.061(2) Uani 1 1 d . . . . .
H56A H 0.598234 0.407709 -0.151534 0.074 Uiso 1 1 calc R U . . .
H56B H 0.749717 0.458198 -0.146188 0.074 Uiso 1 1 calc R U . . .
C90 C 0.7084(10) 0.3672(9) 0.6354(4) 0.076(3) Uani 1 1 d . . . . .
H90A H 0.680086 0.342954 0.683151 0.091 Uiso 1 1 calc R U . . .
H90B H 0.745680 0.438699 0.637112 0.091 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
N10 C78 1.463(9) . ?
N10 C70 1.469(8) . ?
N10 C75 1.495(8) . ?
N8 C53 1.465(8) . ?
N8 C61 1.472(9) . ?
N8 C58 1.475(8) . ?
N3 C17 1.472(9) . ?
N3 C18 1.473(8) . ?
N3 C24 1.481(8) . ?
N1 C1 1.465(8) . ?
N1 C51 1.472(9) . ?
N1 C7 1.489(8) . ?
N4 C27 1.449(9) . ?
N4 C19 1.467(7) . ?
N4 C24 1.512(8) . ?
N5 C34 1.471(9) . ?
N5 C35 1.473(7) . ?
N5 C41 1.499(8) . ?
N2 C10 1.463(9) . ?
N2 C2 1.468(8) . ?
N2 C7 1.501(8) . ?
N7 C52 1.461(8) . ?
N7 C102 1.473(9) . ?
N7 C58 1.511(8) . ?
N12 C95 1.455(10) . ?
N12 C87 1.473(8) . ?
N12 C92 1.480(8) . ?
N6 C36 1.462(8) . ?
N6 C44 1.469(9) . ?
N6 C41 1.505(8) . ?
N11 C86 1.456(8) . ?
N11 C85 1.473(9) . ?
N11 C92 1.498(8) . ?
N9 C68 1.458(9) . ?
N9 C69 1.465(8) . ?
N9 C75 1.496(9) . ?
C1 C2 1.506(9) . ?
C1 C6 1.522(8) . ?
C1 H1 1.0000 . ?
C14 C15 1.375(10) . ?
C14 C13 1.397(10) . ?
C14 C17 1.514(9) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C28 C29 1.377(10) . ?
C28 C33 1.402(10) . ?
C28 C27 1.518(8) . ?
C35 C40 1.514(9) . ?
C35 C36 1.518(9) . ?
C35 H35 1.0000 . ?
C81 C82 1.375(10) . ?
C81 C80 1.384(9) . ?
C81 H81 0.9500 . ?
C33 C32 1.388(9) . ?
C33 H33 0.9500 . ?
C13 C12 1.396(9) . ?
C13 H13 0.9500 . ?
C24 C25 1.513(10) . ?
C24 H24 1.0000 . ?
C30 C31 1.375(10) . ?
C30 C29 1.391(9) . ?
C30 H30 0.9500 . ?
C41 C42 1.499(10) . ?
C41 H41 1.0000 . ?
C11 C16 1.372(11) . ?
C11 C12 1.400(10) . ?
C11 C10 1.510(9) . ?
C12 H12 0.9500 . ?
C61 C62 1.518(9) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C18 C19 1.503(9) . ?
C18 C23 1.513(8) . ?
C18 H18 1.0000 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C19 C20 1.514(9) . ?
C19 H19 1.0000 . ?
C46 C47 1.384(9) . ?
C46 C45 1.389(11) . ?
C46 H46 0.9500 . ?
C6 C5 1.540(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C40 C39 1.527(9) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C69 C70 1.508(9) . ?
C69 C74 1.524(9) . ?
C69 H69 1.0000 . ?
C64 C65 1.373(11) . ?
C64 C63 1.404(10) . ?
C64 H64 0.9500 . ?
C42 C43 1.537(9) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C4 C5 1.516(10) . ?
C4 C3 1.535(9) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C2 C3 1.524(9) . ?
C2 H2 1.0000 . ?
C29 H29 0.9500 . ?
C63 C62 1.383(10) . ?
C63 H63 0.9500 . ?
C71 C70 1.513(8) . ?
C71 C72 1.538(9) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C102 C99 1.505(9) . ?
C102 H10A 0.9900 . ?
C102 H10B 0.9900 . ?
C10 H10C 0.9900 . ?
C10 H10D 0.9900 . ?
C99 C100 1.379(10) . ?
C99 C98 1.400(11) . ?
C26 C25 1.519(9) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C70 H70 1.0000 . ?
C7 C8 1.570(11) . ?
C7 H7 1.0000 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C82 C83 1.393(11) . ?
C82 C85 1.510(9) . ?
C52 C53 1.510(10) . ?
C52 C57 1.520(9) . ?
C52 H52 1.0000 . ?
C72 C73 1.524(10) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C45 C50 1.379(11) . ?
C45 C44 1.506(9) . ?
C74 C73 1.525(9) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C31 C32 1.392(10) . ?
C31 C34 1.512(8) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C62 C67 1.368(11) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C53 C54 1.512(9) . ?
C53 H53 1.0000 . ?
C15 C16 1.403(10) . ?
C15 H15 0.9500 . ?
C39 C38 1.526(11) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C92 C93 1.517(10) . ?
C92 H92 1.0000 . ?
C58 C59 1.527(10) . ?
C58 H58 1.0000 . ?
C23 C22 1.526(10) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C93 C94 1.519(9) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C50 C49 1.405(10) . ?
C50 H50 0.9500 . ?
C65 C66 1.385(11) . ?
C65 C68 1.512(9) . ?
C47 C48 1.382(10) . ?
C47 H47 0.9500 . ?
C80 C79 1.397(10) . ?
C80 H80 0.9500 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C100 C101 1.389(10) . ?
C100 H100 0.9500 . ?
C48 C49 1.368(11) . ?
C48 C51 1.517(9) . ?
C96 C101 1.384(11) . ?
C96 C97 1.386(10) . ?
C96 C95 1.517(9) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C36 C37 1.518(9) . ?
C36 H36 1.0000 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C49 H49 0.9500 . ?
C87 C86 1.504(9) . ?
C87 C88 1.527(9) . ?
C87 H87 1.0000 . ?
C54 C55 1.536(11) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C8 C9 1.501(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C32 H32 0.9500 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C79 C84 1.384(11) . ?
C79 C78 1.516(9) . ?
C83 C84 1.385(11) . ?
C83 H83 0.9500 . ?
C60 C59 1.510(10) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C101 H101 0.9500 . ?
C98 C97 1.386(10) . ?
C98 H98 0.9500 . ?
C97 H97 0.9500 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C20 C21 1.541(9) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C16 H16 0.9500 . ?
C86 C91 1.513(9) . ?
C86 H86 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C76 C77 1.475(11) . ?
C76 C75 1.592(11) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C37 C38 1.532(10) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C21 C22 1.531(11) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C84 H84 0.9500 . ?
C57 C56 1.533(9) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C75 H75 1.0000 . ?
C91 C90 1.551(11) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C67 C66 1.399(10) . ?
C67 H67 0.9500 . ?
C89 C90 1.515(12) . ?
C89 C88 1.525(10) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C55 C56 1.532(12) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C66 H66 0.9500 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?

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
C78 N10 C70 114.3(5) . . ?
C78 N10 C75 113.1(6) . . ?
C70 N10 C75 101.6(5) . . ?
C53 N8 C61 115.2(5) . . ?
C53 N8 C58 102.3(5) . . ?
C61 N8 C58 112.2(5) . . ?
C17 N3 C18 114.1(5) . . ?
C17 N3 C24 111.8(5) . . ?
C18 N3 C24 101.9(5) . . ?
C1 N1 C51 114.8(5) . . ?
C1 N1 C7 102.4(5) . . ?
C51 N1 C7 112.7(6) . . ?
C27 N4 C19 113.2(5) . . ?
C27 N4 C24 114.6(5) . . ?
C19 N4 C24 106.1(4) . . ?
C34 N5 C35 114.1(5) . . ?
C34 N5 C41 112.5(5) . . ?
C35 N5 C41 102.1(5) . . ?
C10 N2 C2 112.1(5) . . ?
C10 N2 C7 114.7(6) . . ?
C2 N2 C7 106.1(5) . . ?
C52 N7 C102 111.7(5) . . ?
C52 N7 C58 106.4(5) . . ?
C102 N7 C58 113.6(5) . . ?
C95 N12 C87 115.2(5) . . ?
C95 N12 C92 112.9(6) . . ?
C87 N12 C92 101.8(5) . . ?
C36 N6 C44 112.4(5) . . ?
C36 N6 C41 106.6(5) . . ?
C44 N6 C41 113.4(5) . . ?
C86 N11 C85 111.6(5) . . ?
C86 N11 C92 106.9(5) . . ?
C85 N11 C92 114.1(5) . . ?
C68 N9 C69 111.8(5) . . ?
C68 N9 C75 114.7(6) . . ?
C69 N9 C75 105.9(5) . . ?
N1 C1 C2 105.0(5) . . ?
N1 C1 C6 119.5(5) . . ?
C2 C1 C6 111.8(5) . . ?
N1 C1 H1 106.6 . . ?
C2 C1 H1 106.6 . . ?
C6 C1 H1 106.6 . . ?
C15 C14 C13 118.3(6) . . ?
C15 C14 C17 122.1(7) . . ?
C13 C14 C17 119.5(6) . . ?
N3 C17 C14 110.7(5) . . ?
N3 C17 H17A 109.5 . . ?
C14 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C29 C28 C33 118.7(6) . . ?
C29 C28 C27 121.7(6) . . ?
C33 C28 C27 119.5(6) . . ?
N5 C35 C40 119.7(5) . . ?
N5 C35 C36 104.8(5) . . ?
C40 C35 C36 111.2(5) . . ?
N5 C35 H35 106.8 . . ?
C40 C35 H35 106.8 . . ?
C36 C35 H35 106.8 . . ?
C82 C81 C80 121.0(7) . . ?
C82 C81 H81 119.5 . . ?
C80 C81 H81 119.5 . . ?
C32 C33 C28 119.8(6) . . ?
C32 C33 H33 120.1 . . ?
C28 C33 H33 120.1 . . ?
C12 C13 C14 120.7(7) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
N3 C24 N4 107.4(5) . . ?
N3 C24 C25 111.1(5) . . ?
N4 C24 C25 110.7(5) . . ?
N3 C24 H24 109.2 . . ?
N4 C24 H24 109.2 . . ?
C25 C24 H24 109.2 . . ?
C31 C30 C29 121.6(6) . . ?
C31 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
N5 C41 C42 111.1(5) . . ?
N5 C41 N6 107.3(5) . . ?
C42 C41 N6 111.2(5) . . ?
N5 C41 H41 109.1 . . ?
C42 C41 H41 109.1 . . ?
N6 C41 H41 109.1 . . ?
C16 C11 C12 118.5(6) . . ?
C16 C11 C10 120.5(7) . . ?
C12 C11 C10 120.9(6) . . ?
C13 C12 C11 120.4(7) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
N8 C61 C62 111.0(5) . . ?
N8 C61 H61A 109.4 . . ?
C62 C61 H61A 109.4 . . ?
N8 C61 H61B 109.4 . . ?
C62 C61 H61B 109.4 . . ?
H61A C61 H61B 108.0 . . ?
N3 C18 C19 105.1(5) . . ?
N3 C18 C23 120.7(5) . . ?
C19 C18 C23 110.8(5) . . ?
N3 C18 H18 106.5 . . ?
C19 C18 H18 106.5 . . ?
C23 C18 H18 106.5 . . ?
N4 C27 C28 113.2(5) . . ?
N4 C27 H27A 108.9 . . ?
C28 C27 H27A 108.9 . . ?
N4 C27 H27B 108.9 . . ?
C28 C27 H27B 108.9 . . ?
H27A C27 H27B 107.8 . . ?
N4 C19 C18 102.8(5) . . ?
N4 C19 C20 116.1(5) . . ?
C18 C19 C20 111.3(6) . . ?
N4 C19 H19 108.8 . . ?
C18 C19 H19 108.8 . . ?
C20 C19 H19 108.8 . . ?
C47 C46 C45 120.5(7) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C1 C6 C5 106.7(5) . . ?
C1 C6 H6A 110.4 . . ?
C5 C6 H6A 110.4 . . ?
C1 C6 H6B 110.4 . . ?
C5 C6 H6B 110.4 . . ?
H6A C6 H6B 108.6 . . ?
C35 C40 C39 107.1(6) . . ?
C35 C40 H40A 110.3 . . ?
C39 C40 H40A 110.3 . . ?
C35 C40 H40B 110.3 . . ?
C39 C40 H40B 110.3 . . ?
H40A C40 H40B 108.5 . . ?
N9 C69 C70 101.1(5) . . ?
N9 C69 C74 116.5(5) . . ?
C70 C69 C74 111.0(6) . . ?
N9 C69 H69 109.3 . . ?
C70 C69 H69 109.3 . . ?
C74 C69 H69 109.3 . . ?
C65 C64 C63 120.7(7) . . ?
C65 C64 H64 119.6 . . ?
C63 C64 H64 119.6 . . ?
C41 C42 C43 111.9(6) . . ?
C41 C42 H42A 109.2 . . ?
C43 C42 H42A 109.2 . . ?
C41 C42 H42B 109.2 . . ?
C43 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
C5 C4 C3 112.8(6) . . ?
C5 C4 H4A 109.0 . . ?
C3 C4 H4A 109.0 . . ?
C5 C4 H4B 109.0 . . ?
C3 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
N2 C2 C1 101.5(5) . . ?
N2 C2 C3 116.3(5) . . ?
C1 C2 C3 111.6(6) . . ?
N2 C2 H2 109.0 . . ?
C1 C2 H2 109.0 . . ?
C3 C2 H2 109.0 . . ?
C28 C29 C30 120.6(6) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C62 C63 C64 120.7(7) . . ?
C62 C63 H63 119.7 . . ?
C64 C63 H63 119.7 . . ?
C70 C71 C72 107.3(5) . . ?
C70 C71 H71A 110.3 . . ?
C72 C71 H71A 110.3 . . ?
C70 C71 H71B 110.3 . . ?
C72 C71 H71B 110.3 . . ?
H71A C71 H71B 108.5 . . ?
N7 C102 C99 113.7(6) . . ?
N7 C102 H10A 108.8 . . ?
C99 C102 H10A 108.8 . . ?
N7 C102 H10B 108.8 . . ?
C99 C102 H10B 108.8 . . ?
H10A C102 H10B 107.7 . . ?
N2 C10 C11 114.2(5) . . ?
N2 C10 H10C 108.7 . . ?
C11 C10 H10C 108.7 . . ?
N2 C10 H10D 108.7 . . ?
C11 C10 H10D 108.7 . . ?
H10C C10 H10D 107.6 . . ?
C100 C99 C98 118.1(7) . . ?
C100 C99 C102 121.6(7) . . ?
C98 C99 C102 120.3(6) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N10 C70 C69 105.0(5) . . ?
N10 C70 C71 119.1(5) . . ?
C69 C70 C71 112.0(5) . . ?
N10 C70 H70 106.7 . . ?
C69 C70 H70 106.7 . . ?
C71 C70 H70 106.7 . . ?
N1 C7 N2 107.4(5) . . ?
N1 C7 C8 109.2(6) . . ?
N2 C7 C8 109.0(5) . . ?
N1 C7 H7 110.4 . . ?
N2 C7 H7 110.4 . . ?
C8 C7 H7 110.4 . . ?
C24 C25 C26 112.6(5) . . ?
C24 C25 H25A 109.1 . . ?
C26 C25 H25A 109.1 . . ?
C24 C25 H25B 109.1 . . ?
C26 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?
C81 C82 C83 118.0(6) . . ?
C81 C82 C85 121.6(7) . . ?
C83 C82 C85 120.4(7) . . ?
N7 C52 C53 102.8(5) . . ?
N7 C52 C57 116.7(5) . . ?
C53 C52 C57 110.9(6) . . ?
N7 C52 H52 108.7 . . ?
C53 C52 H52 108.7 . . ?
C57 C52 H52 108.7 . . ?
C73 C72 C71 112.0(6) . . ?
C73 C72 H72A 109.2 . . ?
C71 C72 H72A 109.2 . . ?
C73 C72 H72B 109.2 . . ?
C71 C72 H72B 109.2 . . ?
H72A C72 H72B 107.9 . . ?
C50 C45 C46 118.0(6) . . ?
C50 C45 C44 120.4(7) . . ?
C46 C45 C44 121.6(7) . . ?
C69 C74 C73 109.0(5) . . ?
C69 C74 H74A 109.9 . . ?
C73 C74 H74A 109.9 . . ?
C69 C74 H74B 109.9 . . ?
C73 C74 H74B 109.9 . . ?
H74A C74 H74B 108.3 . . ?
C30 C31 C32 117.8(6) . . ?
C30 C31 C34 122.0(6) . . ?
C32 C31 C34 120.2(6) . . ?
N6 C44 C45 114.2(6) . . ?
N6 C44 H44A 108.7 . . ?
C45 C44 H44A 108.7 . . ?
N6 C44 H44B 108.7 . . ?
C45 C44 H44B 108.7 . . ?
H44A C44 H44B 107.6 . . ?
C67 C62 C63 118.2(6) . . ?
C67 C62 C61 122.0(7) . . ?
C63 C62 C61 119.6(7) . . ?
C4 C5 C6 112.6(6) . . ?
C4 C5 H5A 109.1 . . ?
C6 C5 H5A 109.1 . . ?
C4 C5 H5B 109.1 . . ?
C6 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
N8 C53 C52 105.7(5) . . ?
N8 C53 C54 120.6(6) . . ?
C52 C53 C54 110.6(6) . . ?
N8 C53 H53 106.4 . . ?
C52 C53 H53 106.4 . . ?
C54 C53 H53 106.4 . . ?
C14 C15 C16 121.1(7) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C38 C39 C40 111.9(6) . . ?
C38 C39 H39A 109.2 . . ?
C40 C39 H39A 109.2 . . ?
C38 C39 H39B 109.2 . . ?
C40 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
C2 C3 C4 108.0(5) . . ?
C2 C3 H3A 110.1 . . ?
C4 C3 H3A 110.1 . . ?
C2 C3 H3B 110.1 . . ?
C4 C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?
N12 C92 N11 107.2(5) . . ?
N12 C92 C93 110.5(6) . . ?
N11 C92 C93 111.2(5) . . ?
N12 C92 H92 109.3 . . ?
N11 C92 H92 109.3 . . ?
C93 C92 H92 109.3 . . ?
N8 C58 N7 107.6(5) . . ?
N8 C58 C59 111.2(6) . . ?
N7 C58 C59 109.2(5) . . ?
N8 C58 H58 109.6 . . ?
N7 C58 H58 109.6 . . ?
C59 C58 H58 109.6 . . ?
C18 C23 C22 107.9(6) . . ?
C18 C23 H23A 110.1 . . ?
C22 C23 H23A 110.1 . . ?
C18 C23 H23B 110.1 . . ?
C22 C23 H23B 110.1 . . ?
H23A C23 H23B 108.4 . . ?
C92 C93 C94 112.4(6) . . ?
C92 C93 H93A 109.1 . . ?
C94 C93 H93A 109.1 . . ?
C92 C93 H93B 109.1 . . ?
C94 C93 H93B 109.1 . . ?
H93A C93 H93B 107.9 . . ?
C45 C50 C49 121.0(7) . . ?
C45 C50 H50 119.5 . . ?
C49 C50 H50 119.5 . . ?
C64 C65 C66 118.6(7) . . ?
C64 C65 C68 121.1(7) . . ?
C66 C65 C68 120.3(7) . . ?
C48 C47 C46 121.7(7) . . ?
C48 C47 H47 119.1 . . ?
C46 C47 H47 119.1 . . ?
C81 C80 C79 121.0(7) . . ?
C81 C80 H80 119.5 . . ?
C79 C80 H80 119.5 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C99 C100 C101 121.5(7) . . ?
C99 C100 H100 119.3 . . ?
C101 C100 H100 119.3 . . ?
C49 C48 C47 118.1(6) . . ?
C49 C48 C51 121.7(7) . . ?
C47 C48 C51 120.2(7) . . ?
C101 C96 C97 118.3(6) . . ?
C101 C96 C95 122.3(6) . . ?
C97 C96 C95 119.4(6) . . ?
N9 C68 C65 114.4(6) . . ?
N9 C68 H68A 108.6 . . ?
C65 C68 H68A 108.6 . . ?
N9 C68 H68B 108.6 . . ?
C65 C68 H68B 108.6 . . ?
H68A C68 H68B 107.6 . . ?
N11 C85 C82 113.7(6) . . ?
N11 C85 H85A 108.8 . . ?
C82 C85 H85A 108.8 . . ?
N11 C85 H85B 108.8 . . ?
C82 C85 H85B 108.8 . . ?
H85A C85 H85B 107.7 . . ?
N6 C36 C37 116.5(6) . . ?
N6 C36 C35 102.1(5) . . ?
C37 C36 C35 110.7(6) . . ?
N6 C36 H36 109.1 . . ?
C37 C36 H36 109.1 . . ?
C35 C36 H36 109.1 . . ?
N5 C34 C31 110.0(5) . . ?
N5 C34 H34A 109.7 . . ?
C31 C34 H34A 109.7 . . ?
N5 C34 H34B 109.7 . . ?
C31 C34 H34B 109.7 . . ?
H34A C34 H34B 108.2 . . ?
C48 C49 C50 120.8(7) . . ?
C48 C49 H49 119.6 . . ?
C50 C49 H49 119.6 . . ?
N12 C87 C86 104.8(5) . . ?
N12 C87 C88 118.9(6) . . ?
C86 C87 C88 111.8(6) . . ?
N12 C87 H87 106.9 . . ?
C86 C87 H87 106.9 . . ?
C88 C87 H87 106.9 . . ?
C53 C54 C55 108.0(6) . . ?
C53 C54 H54A 110.1 . . ?
C55 C54 H54A 110.1 . . ?
C53 C54 H54B 110.1 . . ?
C55 C54 H54B 110.1 . . ?
H54A C54 H54B 108.4 . . ?
C9 C8 C7 110.9(6) . . ?
C9 C8 H8A 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 108.0 . . ?
C72 C73 C74 112.2(6) . . ?
C72 C73 H73A 109.2 . . ?
C74 C73 H73A 109.2 . . ?
C72 C73 H73B 109.2 . . ?
C74 C73 H73B 109.2 . . ?
H73A C73 H73B 107.9 . . ?
C33 C32 C31 121.4(6) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
N1 C51 C48 111.3(5) . . ?
N1 C51 H51A 109.4 . . ?
C48 C51 H51A 109.4 . . ?
N1 C51 H51B 109.4 . . ?
C48 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
C84 C79 C80 118.1(6) . . ?
C84 C79 C78 121.9(7) . . ?
C80 C79 C78 120.0(7) . . ?
C84 C83 C82 121.5(8) . . ?
C84 C83 H83 119.3 . . ?
C82 C83 H83 119.3 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C96 C101 C100 120.5(7) . . ?
C96 C101 H101 119.7 . . ?
C100 C101 H101 119.7 . . ?
C97 C98 C99 120.1(7) . . ?
C97 C98 H98 120.0 . . ?
C99 C98 H98 120.0 . . ?
C98 C97 C96 121.5(7) . . ?
C98 C97 H97 119.3 . . ?
C96 C97 H97 119.3 . . ?
C60 C59 C58 113.0(6) . . ?
C60 C59 H59A 109.0 . . ?
C58 C59 H59A 109.0 . . ?
C60 C59 H59B 109.0 . . ?
C58 C59 H59B 109.0 . . ?
H59A C59 H59B 107.8 . . ?
C19 C20 C21 108.3(5) . . ?
C19 C20 H20A 110.0 . . ?
C21 C20 H20A 110.0 . . ?
C19 C20 H20B 110.0 . . ?
C21 C20 H20B 110.0 . . ?
H20A C20 H20B 108.4 . . ?
C11 C16 C15 120.9(7) . . ?
C11 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
N11 C86 C87 101.4(5) . . ?
N11 C86 C91 117.2(6) . . ?
C87 C86 C91 109.8(6) . . ?
N11 C86 H86 109.3 . . ?
C87 C86 H86 109.3 . . ?
C91 C86 H86 109.3 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C77 C76 C75 111.1(6) . . ?
C77 C76 H76A 109.4 . . ?
C75 C76 H76A 109.4 . . ?
C77 C76 H76B 109.4 . . ?
C75 C76 H76B 109.4 . . ?
H76A C76 H76B 108.0 . . ?
C36 C37 C38 107.9(6) . . ?
C36 C37 H37A 110.1 . . ?
C38 C37 H37A 110.1 . . ?
C36 C37 H37B 110.1 . . ?
C38 C37 H37B 110.1 . . ?
H37A C37 H37B 108.4 . . ?
N12 C95 C96 110.8(6) . . ?
N12 C95 H95A 109.5 . . ?
C96 C95 H95A 109.5 . . ?
N12 C95 H95B 109.5 . . ?
C96 C95 H95B 109.5 . . ?
H95A C95 H95B 108.1 . . ?
C22 C21 C20 113.2(6) . . ?
C22 C21 H21A 108.9 . . ?
C20 C21 H21A 108.9 . . ?
C22 C21 H21B 108.9 . . ?
C20 C21 H21B 108.9 . . ?
H21A C21 H21B 107.8 . . ?
N10 C78 C79 112.3(6) . . ?
N10 C78 H78A 109.2 . . ?
C79 C78 H78A 109.2 . . ?
N10 C78 H78B 109.2 . . ?
C79 C78 H78B 109.2 . . ?
H78A C78 H78B 107.9 . . ?
C39 C38 C37 112.9(6) . . ?
C39 C38 H38A 109.0 . . ?
C37 C38 H38A 109.0 . . ?
C39 C38 H38B 109.0 . . ?
C37 C38 H38B 109.0 . . ?
H38A C38 H38B 107.8 . . ?
C79 C84 C83 120.4(7) . . ?
C79 C84 H84 119.8 . . ?
C83 C84 H84 119.8 . . ?
C52 C57 C56 108.2(6) . . ?
C52 C57 H57A 110.1 . . ?
C56 C57 H57A 110.1 . . ?
C52 C57 H57B 110.1 . . ?
C56 C57 H57B 110.1 . . ?
H57A C57 H57B 108.4 . . ?
N10 C75 N9 107.8(5) . . ?
N10 C75 C76 108.4(6) . . ?
N9 C75 C76 108.8(6) . . ?
N10 C75 H75 110.6 . . ?
N9 C75 H75 110.6 . . ?
C76 C75 H75 110.6 . . ?
C86 C91 C90 108.4(6) . . ?
C86 C91 H91A 110.0 . . ?
C90 C91 H91A 110.0 . . ?
C86 C91 H91B 110.0 . . ?
C90 C91 H91B 110.0 . . ?
H91A C91 H91B 108.4 . . ?
C23 C22 C21 112.0(6) . . ?
C23 C22 H22A 109.2 . . ?
C21 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
C21 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C62 C67 C66 121.6(8) . . ?
C62 C67 H67 119.2 . . ?
C66 C67 H67 119.2 . . ?
C90 C89 C88 112.3(7) . . ?
C90 C89 H89A 109.1 . . ?
C88 C89 H89A 109.1 . . ?
C90 C89 H89B 109.1 . . ?
C88 C89 H89B 109.1 . . ?
H89A C89 H89B 107.9 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C89 C88 C87 106.9(6) . . ?
C89 C88 H88A 110.3 . . ?
C87 C88 H88A 110.3 . . ?
C89 C88 H88B 110.3 . . ?
C87 C88 H88B 110.3 . . ?
H88A C88 H88B 108.6 . . ?
C56 C55 C54 112.6(6) . . ?
C56 C55 H55A 109.1 . . ?
C54 C55 H55A 109.1 . . ?
C56 C55 H55B 109.1 . . ?
C54 C55 H55B 109.1 . . ?
H55A C55 H55B 107.8 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C65 C66 C67 120.2(8) . . ?
C65 C66 H66 119.9 . . ?
C67 C66 H66 119.9 . . ?
C55 C56 C57 113.3(6) . . ?
C55 C56 H56A 108.9 . . ?
C57 C56 H56A 108.9 . . ?
C55 C56 H56B 108.9 . . ?
C57 C56 H56B 108.9 . . ?
H56A C56 H56B 107.7 . . ?
C89 C90 C91 111.8(7) . . ?
C89 C90 H90A 109.3 . . ?
C91 C90 H90A 109.3 . . ?
C89 C90 H90B 109.3 . . ?
C91 C90 H90B 109.3 . . ?
H90A C90 H90B 107.9 . . ?

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
C51 N1 C1 C2 -84.5(6) . . . . ?
C7 N1 C1 C2 37.9(7) . . . . ?
C51 N1 C1 C6 41.9(8) . . . . ?
C7 N1 C1 C6 164.4(6) . . . . ?
C18 N3 C17 C14 -170.6(5) . . . . ?
C24 N3 C17 C14 74.4(7) . . . . ?
C15 C14 C17 N3 -119.1(7) . . . . ?
C13 C14 C17 N3 60.5(7) . . . . ?
C34 N5 C35 C40 42.2(9) . . . . ?
C41 N5 C35 C40 163.9(6) . . . . ?
C34 N5 C35 C36 -83.4(7) . . . . ?
C41 N5 C35 C36 38.3(7) . . . . ?
C29 C28 C33 C32 0.4(9) . . . . ?
C27 C28 C33 C32 -178.2(6) . . . . ?
C15 C14 C13 C12 0.7(9) . . . . ?
C17 C14 C13 C12 -178.9(6) . . . . ?
C17 N3 C24 N4 97.1(6) . . . . ?
C18 N3 C24 N4 -25.2(6) . . . . ?
C17 N3 C24 C25 -141.8(5) . . . . ?
C18 N3 C24 C25 95.9(6) . . . . ?
C27 N4 C24 N3 -124.3(5) . . . . ?
C19 N4 C24 N3 1.5(7) . . . . ?
C27 N4 C24 C25 114.4(6) . . . . ?
C19 N4 C24 C25 -119.9(5) . . . . ?
C34 N5 C41 C42 -136.9(5) . . . . ?
C35 N5 C41 C42 100.3(6) . . . . ?
C34 N5 C41 N6 101.3(6) . . . . ?
C35 N5 C41 N6 -21.4(7) . . . . ?
C36 N6 C41 N5 -3.8(7) . . . . ?
C44 N6 C41 N5 -128.0(6) . . . . ?
C36 N6 C41 C42 -125.5(6) . . . . ?
C44 N6 C41 C42 110.4(6) . . . . ?
C14 C13 C12 C11 0.5(9) . . . . ?
C16 C11 C12 C13 -1.4(10) . . . . ?
C10 C11 C12 C13 -178.6(6) . . . . ?
C53 N8 C61 C62 -168.6(6) . . . . ?
C58 N8 C61 C62 74.9(7) . . . . ?
C17 N3 C18 C19 -81.0(6) . . . . ?
C24 N3 C18 C19 39.7(6) . . . . ?
C17 N3 C18 C23 44.9(8) . . . . ?
C24 N3 C18 C23 165.6(6) . . . . ?
C19 N4 C27 C28 170.9(5) . . . . ?
C24 N4 C27 C28 -67.1(7) . . . . ?
C29 C28 C27 N4 123.0(7) . . . . ?
C33 C28 C27 N4 -58.5(8) . . . . ?
C27 N4 C19 C18 149.0(6) . . . . ?
C24 N4 C19 C18 22.5(6) . . . . ?
C27 N4 C19 C20 -89.2(7) . . . . ?
C24 N4 C19 C20 144.3(6) . . . . ?
N3 C18 C19 N4 -39.3(6) . . . . ?
C23 C18 C19 N4 -171.2(5) . . . . ?
N3 C18 C19 C20 -164.3(5) . . . . ?
C23 C18 C19 C20 63.8(7) . . . . ?
N1 C1 C6 C5 177.8(6) . . . . ?
C2 C1 C6 C5 -58.9(7) . . . . ?
N5 C35 C40 C39 177.2(6) . . . . ?
C36 C35 C40 C39 -60.3(8) . . . . ?
C68 N9 C69 C70 156.3(6) . . . . ?
C75 N9 C69 C70 30.8(7) . . . . ?
C68 N9 C69 C74 -83.3(8) . . . . ?
C75 N9 C69 C74 151.1(7) . . . . ?
N5 C41 C42 C43 64.7(7) . . . . ?
N6 C41 C42 C43 -175.8(6) . . . . ?
C10 N2 C2 C1 154.7(6) . . . . ?
C7 N2 C2 C1 28.9(7) . . . . ?
C10 N2 C2 C3 -83.9(7) . . . . ?
C7 N2 C2 C3 150.2(6) . . . . ?
N1 C1 C2 N2 -42.2(6) . . . . ?
C6 C1 C2 N2 -173.3(5) . . . . ?
N1 C1 C2 C3 -166.8(5) . . . . ?
C6 C1 C2 C3 62.1(7) . . . . ?
C33 C28 C29 C30 0.3(10) . . . . ?
C27 C28 C29 C30 178.8(6) . . . . ?
C31 C30 C29 C28 -1.0(10) . . . . ?
C65 C64 C63 C62 2.2(11) . . . . ?
C52 N7 C102 C99 174.1(5) . . . . ?
C58 N7 C102 C99 -65.5(7) . . . . ?
C2 N2 C10 C11 173.5(6) . . . . ?
C7 N2 C10 C11 -65.5(8) . . . . ?
C16 C11 C10 N2 126.7(7) . . . . ?
C12 C11 C10 N2 -56.1(8) . . . . ?
N7 C102 C99 C100 120.2(7) . . . . ?
N7 C102 C99 C98 -60.1(8) . . . . ?
C78 N10 C70 C69 -84.0(6) . . . . ?
C75 N10 C70 C69 38.2(7) . . . . ?
C78 N10 C70 C71 42.4(8) . . . . ?
C75 N10 C70 C71 164.5(6) . . . . ?
N9 C69 C70 N10 -43.8(6) . . . . ?
C74 C69 C70 N10 -168.0(5) . . . . ?
N9 C69 C70 C71 -174.5(5) . . . . ?
C74 C69 C70 C71 61.3(7) . . . . ?
C72 C71 C70 N10 177.8(6) . . . . ?
C72 C71 C70 C69 -59.2(7) . . . . ?
C1 N1 C7 N2 -19.4(7) . . . . ?
C51 N1 C7 N2 104.5(6) . . . . ?
C1 N1 C7 C8 98.6(6) . . . . ?
C51 N1 C7 C8 -137.5(6) . . . . ?
C10 N2 C7 N1 -130.8(6) . . . . ?
C2 N2 C7 N1 -6.5(7) . . . . ?
C10 N2 C7 C8 111.0(6) . . . . ?
C2 N2 C7 C8 -124.7(6) . . . . ?
N3 C24 C25 C26 65.6(7) . . . . ?
N4 C24 C25 C26 -175.3(5) . . . . ?
C80 C81 C82 C83 -1.2(10) . . . . ?
C80 C81 C82 C85 -179.4(6) . . . . ?
C102 N7 C52 C53 146.4(6) . . . . ?
C58 N7 C52 C53 21.9(7) . . . . ?
C102 N7 C52 C57 -92.1(7) . . . . ?
C58 N7 C52 C57 143.4(6) . . . . ?
C70 C71 C72 C73 56.2(8) . . . . ?
C47 C46 C45 C50 0.0(10) . . . . ?
C47 C46 C45 C44 -178.6(6) . . . . ?
N9 C69 C74 C73 -171.2(6) . . . . ?
C70 C69 C74 C73 -56.3(7) . . . . ?
C29 C30 C31 C32 1.0(10) . . . . ?
C29 C30 C31 C34 -179.0(6) . . . . ?
C36 N6 C44 C45 175.8(6) . . . . ?
C41 N6 C44 C45 -63.2(8) . . . . ?
C50 C45 C44 N6 119.4(8) . . . . ?
C46 C45 C44 N6 -62.1(9) . . . . ?
C64 C63 C62 C67 -2.8(10) . . . . ?
C64 C63 C62 C61 -178.3(6) . . . . ?
N8 C61 C62 C67 -113.1(8) . . . . ?
N8 C61 C62 C63 62.2(8) . . . . ?
C3 C4 C5 C6 -55.9(9) . . . . ?
C1 C6 C5 C4 55.9(8) . . . . ?
C61 N8 C53 C52 -84.1(7) . . . . ?
C58 N8 C53 C52 37.9(7) . . . . ?
C61 N8 C53 C54 42.0(9) . . . . ?
C58 N8 C53 C54 164.0(6) . . . . ?
N7 C52 C53 N8 -37.8(7) . . . . ?
C57 C52 C53 N8 -163.2(6) . . . . ?
N7 C52 C53 C54 -169.9(6) . . . . ?
C57 C52 C53 C54 64.7(8) . . . . ?
C13 C14 C15 C16 -0.9(10) . . . . ?
C17 C14 C15 C16 178.7(6) . . . . ?
C35 C40 C39 C38 56.2(9) . . . . ?
N2 C2 C3 C4 -172.3(6) . . . . ?
C1 C2 C3 C4 -56.4(7) . . . . ?
C5 C4 C3 C2 53.7(8) . . . . ?
C95 N12 C92 N11 101.6(6) . . . . ?
C87 N12 C92 N11 -22.4(7) . . . . ?
C95 N12 C92 C93 -137.1(6) . . . . ?
C87 N12 C92 C93 98.9(6) . . . . ?
C86 N11 C92 N12 -3.1(7) . . . . ?
C85 N11 C92 N12 -126.9(6) . . . . ?
C86 N11 C92 C93 -124.0(6) . . . . ?
C85 N11 C92 C93 112.2(6) . . . . ?
C53 N8 C58 N7 -23.8(7) . . . . ?
C61 N8 C58 N7 100.2(6) . . . . ?
C53 N8 C58 C59 95.8(6) . . . . ?
C61 N8 C58 C59 -140.2(5) . . . . ?
C52 N7 C58 N8 0.8(7) . . . . ?
C102 N7 C58 N8 -122.5(6) . . . . ?
C52 N7 C58 C59 -120.0(6) . . . . ?
C102 N7 C58 C59 116.6(6) . . . . ?
N3 C18 C23 C22 176.0(6) . . . . ?
C19 C18 C23 C22 -60.7(8) . . . . ?
N12 C92 C93 C94 65.4(7) . . . . ?
N11 C92 C93 C94 -175.7(6) . . . . ?
C46 C45 C50 C49 -0.7(11) . . . . ?
C44 C45 C50 C49 177.9(6) . . . . ?
C63 C64 C65 C66 -0.9(11) . . . . ?
C63 C64 C65 C68 -179.3(6) . . . . ?
C45 C46 C47 C48 -0.2(10) . . . . ?
C82 C81 C80 C79 0.2(10) . . . . ?
C98 C99 C100 C101 -1.9(11) . . . . ?
C102 C99 C100 C101 177.8(6) . . . . ?
C46 C47 C48 C49 1.3(10) . . . . ?
C46 C47 C48 C51 -178.5(6) . . . . ?
C69 N9 C68 C65 170.7(6) . . . . ?
C75 N9 C68 C65 -68.8(8) . . . . ?
C64 C65 C68 N9 -57.8(9) . . . . ?
C66 C65 C68 N9 123.8(8) . . . . ?
C86 N11 C85 C82 174.6(6) . . . . ?
C92 N11 C85 C82 -64.1(8) . . . . ?
C81 C82 C85 N11 -54.9(8) . . . . ?
C83 C82 C85 N11 126.9(7) . . . . ?
C44 N6 C36 C37 -87.7(8) . . . . ?
C41 N6 C36 C37 147.5(6) . . . . ?
C44 N6 C36 C35 151.5(6) . . . . ?
C41 N6 C36 C35 26.7(7) . . . . ?
N5 C35 C36 N6 -41.2(7) . . . . ?
C40 C35 C36 N6 -172.0(6) . . . . ?
N5 C35 C36 C37 -165.9(6) . . . . ?
C40 C35 C36 C37 63.3(8) . . . . ?
C35 N5 C34 C31 -168.0(5) . . . . ?
C41 N5 C34 C31 76.2(7) . . . . ?
C30 C31 C34 N5 -109.2(7) . . . . ?
C32 C31 C34 N5 70.8(8) . . . . ?
C47 C48 C49 C50 -2.0(11) . . . . ?
C51 C48 C49 C50 177.7(7) . . . . ?
C45 C50 C49 C48 1.8(12) . . . . ?
C95 N12 C87 C86 -82.9(7) . . . . ?
C92 N12 C87 C86 39.6(7) . . . . ?
C95 N12 C87 C88 42.9(9) . . . . ?
C92 N12 C87 C88 165.3(6) . . . . ?
N8 C53 C54 C55 176.0(7) . . . . ?
C52 C53 C54 C55 -60.2(8) . . . . ?
N1 C7 C8 C9 69.3(8) . . . . ?
N2 C7 C8 C9 -173.7(6) . . . . ?
C71 C72 C73 C74 -55.8(8) . . . . ?
C69 C74 C73 C72 54.1(8) . . . . ?
C28 C33 C32 C31 -0.3(10) . . . . ?
C30 C31 C32 C33 -0.3(10) . . . . ?
C34 C31 C32 C33 179.6(6) . . . . ?
C1 N1 C51 C48 -168.2(6) . . . . ?
C7 N1 C51 C48 75.1(7) . . . . ?
C49 C48 C51 N1 -109.5(8) . . . . ?
C47 C48 C51 N1 70.3(8) . . . . ?
C81 C80 C79 C84 1.3(10) . . . . ?
C81 C80 C79 C78 -178.3(6) . . . . ?
C81 C82 C83 C84 0.7(11) . . . . ?
C85 C82 C83 C84 178.9(7) . . . . ?
C97 C96 C101 C100 -0.9(10) . . . . ?
C95 C96 C101 C100 -180.0(6) . . . . ?
C99 C100 C101 C96 1.7(11) . . . . ?
C100 C99 C98 C97 1.3(10) . . . . ?
C102 C99 C98 C97 -178.4(6) . . . . ?
C99 C98 C97 C96 -0.6(10) . . . . ?
C101 C96 C97 C98 0.3(10) . . . . ?
C95 C96 C97 C98 179.5(6) . . . . ?
N8 C58 C59 C60 65.5(7) . . . . ?
N7 C58 C59 C60 -175.9(6) . . . . ?
N4 C19 C20 C21 -174.2(6) . . . . ?
C18 C19 C20 C21 -57.0(8) . . . . ?
C12 C11 C16 C15 1.1(10) . . . . ?
C10 C11 C16 C15 178.4(6) . . . . ?
C14 C15 C16 C11 0.0(11) . . . . ?
C85 N11 C86 C87 152.1(6) . . . . ?
C92 N11 C86 C87 26.7(7) . . . . ?
C85 N11 C86 C91 -88.4(8) . . . . ?
C92 N11 C86 C91 146.3(7) . . . . ?
N12 C87 C86 N11 -41.8(7) . . . . ?
C88 C87 C86 N11 -171.8(6) . . . . ?
N12 C87 C86 C91 -166.5(6) . . . . ?
C88 C87 C86 C91 63.5(8) . . . . ?
N6 C36 C37 C38 -173.4(6) . . . . ?
C35 C36 C37 C38 -57.3(8) . . . . ?
C87 N12 C95 C96 -165.4(6) . . . . ?
C92 N12 C95 C96 78.3(7) . . . . ?
C101 C96 C95 N12 -114.4(8) . . . . ?
C97 C96 C95 N12 66.5(8) . . . . ?
C19 C20 C21 C22 52.0(9) . . . . ?
C70 N10 C78 C79 -173.6(6) . . . . ?
C75 N10 C78 C79 70.7(8) . . . . ?
C84 C79 C78 N10 -111.6(8) . . . . ?
C80 C79 C78 N10 68.0(8) . . . . ?
C40 C39 C38 C37 -55.6(10) . . . . ?
C36 C37 C38 C39 54.2(9) . . . . ?
C80 C79 C84 C83 -1.7(11) . . . . ?
C78 C79 C84 C83 177.8(7) . . . . ?
C82 C83 C84 C79 0.8(12) . . . . ?
N7 C52 C57 C56 -175.4(6) . . . . ?
C53 C52 C57 C56 -58.2(8) . . . . ?
C78 N10 C75 N9 104.5(7) . . . . ?
C70 N10 C75 N9 -18.5(7) . . . . ?
C78 N10 C75 C76 -137.9(6) . . . . ?
C70 N10 C75 C76 99.1(6) . . . . ?
C68 N9 C75 N10 -132.1(6) . . . . ?
C69 N9 C75 N10 -8.3(8) . . . . ?
C68 N9 C75 C76 110.6(7) . . . . ?
C69 N9 C75 C76 -125.6(6) . . . . ?
C77 C76 C75 N10 69.8(8) . . . . ?
C77 C76 C75 N9 -173.3(6) . . . . ?
N11 C86 C91 C90 -173.2(7) . . . . ?
C87 C86 C91 C90 -58.2(9) . . . . ?
C18 C23 C22 C21 55.3(8) . . . . ?
C20 C21 C22 C23 -53.0(9) . . . . ?
C63 C62 C67 C66 2.1(11) . . . . ?
C61 C62 C67 C66 177.5(7) . . . . ?
C90 C89 C88 C87 56.1(10) . . . . ?
N12 C87 C88 C89 177.5(7) . . . . ?
C86 C87 C88 C89 -60.2(8) . . . . ?
C53 C54 C55 C56 53.9(9) . . . . ?
C64 C65 C66 C67 0.2(11) . . . . ?
C68 C65 C66 C67 178.6(7) . . . . ?
C62 C67 C66 C65 -0.9(12) . . . . ?
C54 C55 C56 C57 -51.8(9) . . . . ?
C52 C57 C56 C55 52.2(9) . . . . ?
C88 C89 C90 C91 -55.7(11) . . . . ?
C86 C91 C90 C89 55.1(10) . . . . ?

_refine_diff_density_max         0.367
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.046



