# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_TI_Tol
_database_code_depnum_ccdc_archive 'CCDC 2287895'
loop_
_audit_author_name
_audit_author_address
'Lukman O. Alimi'
;KAUST
Saudi Arabia
;
_audit_update_record             
;
2023-08-10 deposited with the CCDC.	2024-01-09 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         'C49 H56 N6'
_chemical_formula_sum            'C49 H56 N6'
_chemical_formula_weight         728.99

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                   11.3748(6)
_cell_length_b                   10.4601(4)
_cell_length_c                   18.2806(9)
_cell_angle_alpha                90
_cell_angle_beta                 100.519(2)
_cell_angle_gamma                90
_cell_volume                     2138.50(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    5840
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      28.26

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_F_000             784
_exptl_transmission_factor_min   0.988
_exptl_transmission_factor_max   0.992
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.087
_exptl_absorpt_coefficient_mu    0.067
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12714
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.253
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.026
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.966
_reflns_number_total             7311
_reflns_number_gt                6571
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.837
_reflns_Friedel_fraction_max     0.936
_reflns_Friedel_fraction_full    0.936

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0395P)²+0.2913P] 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 2631 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -1.7(10)
_chemical_absolute_configuration .
_refine_ls_number_reflns         7311
_refine_ls_number_parameters     497
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_ref         0.0920
_refine_ls_wR_factor_gt          0.0863
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.055
_refine_ls_shift/su_mean         0.001

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 0.7802(2) 0.7792(2) 0.02888(13) 0.0231(5) Uani 1 1 d . . . . .
N6 N 0.4858(2) 0.2071(2) 0.15482(13) 0.0239(5) Uani 1 1 d . . . . .
N5 N 0.5245(2) 0.1347(2) 0.31014(13) 0.0235(5) Uani 1 1 d . . . . .
N3 N 0.9184(2) 0.7979(2) 0.52990(13) 0.0237(5) Uani 1 1 d . . . . .
N4 N 0.8024(2) 0.6001(2) 0.60153(13) 0.0239(5) Uani 1 1 d . . . . .
N2 N 0.8560(2) 0.9785(2) 0.13272(13) 0.0259(6) Uani 1 1 d . . . . .
C25 C 0.5765(2) 0.2805(3) 0.41302(15) 0.0212(6) Uani 1 1 d . . . . .
C40 C 0.5434(3) 0.5796(3) 0.07622(15) 0.0230(6) Uani 1 1 d . . . . .
H40 H 0.480229 0.639791 0.064798 0.028 Uiso 1 1 calc R U . . .
C37 C 0.7262(3) 0.4042(3) 0.10979(16) 0.0255(6) Uani 1 1 d . . . . .
H37 H 0.789349 0.343850 0.120945 0.031 Uiso 1 1 calc R U . . .
C8 C 0.8912(3) 0.8842(3) 0.25530(16) 0.0251(6) Uani 1 1 d . . . . .
C9 C 0.7987(3) 0.9483(3) 0.27997(16) 0.0262(6) Uani 1 1 d . . . . .
H9 H 0.747996 1.003608 0.247111 0.031 Uiso 1 1 calc R U . . .
C36 C 0.6109(3) 0.3684(3) 0.11563(15) 0.0218(6) Uani 1 1 d . . . . .
C22 C 0.7361(2) 0.4301(3) 0.51279(15) 0.0209(6) Uani 1 1 d . . . . .
C27 C 0.7775(3) 0.3337(3) 0.47120(16) 0.0259(7) Uani 1 1 d . . . . .
H27 H 0.860970 0.317932 0.477154 0.031 Uiso 1 1 calc R U . . .
C35 C 0.5868(3) 0.2386(3) 0.14068(15) 0.0234(6) Uani 1 1 d . . . . .
H35 H 0.648897 0.176697 0.146395 0.028 Uiso 1 1 calc R U . . .
C39 C 0.6586(3) 0.6152(3) 0.07041(15) 0.0224(6) Uani 1 1 d . . . . .
C15 C 0.9019(3) 0.8067(3) 0.60700(15) 0.0226(6) Uani 1 1 d . . . . .
H15 H 0.823127 0.847805 0.608800 0.027 Uiso 1 1 calc R U . . .
C21 C 0.8258(3) 0.5098(3) 0.55986(16) 0.0235(6) Uani 1 1 d . . . . .
H21 H 0.907541 0.492511 0.559149 0.028 Uiso 1 1 calc R U . . .
C23 C 0.6133(2) 0.4486(3) 0.50588(15) 0.0220(6) Uani 1 1 d . . . . .
H23 H 0.583351 0.512401 0.534623 0.026 Uiso 1 1 calc R U . . .
C12 C 0.9458(3) 0.7864(3) 0.37638(16) 0.0251(6) Uani 1 1 d . . . . .
H12 H 0.996016 0.730372 0.409106 0.030 Uiso 1 1 calc R U . . .
C26 C 0.6989(3) 0.2606(3) 0.42144(16) 0.0257(6) Uani 1 1 d . . . . .
H26 H 0.728835 0.196549 0.392897 0.031 Uiso 1 1 calc R U . . .
C28 C 0.4909(3) 0.2116(3) 0.35615(16) 0.0220(6) Uani 1 1 d . . . . .
H28 H 0.407685 0.225099 0.353843 0.026 Uiso 1 1 calc R U . . .
C42 C 0.6807(3) 0.7450(3) 0.04449(15) 0.0229(6) Uani 1 1 d . . . . .
H42 H 0.617578 0.805654 0.039245 0.027 Uiso 1 1 calc R U . . .
C14 C 0.8405(3) 0.8486(3) 0.47973(16) 0.0240(6) Uani 1 1 d . . . . .
H14 H 0.770810 0.884707 0.493196 0.029 Uiso 1 1 calc R U . . .
C7 C 0.9146(3) 0.9022(3) 0.17910(16) 0.0263(7) Uani 1 1 d . . . . .
H7 H 0.976975 0.853835 0.164237 0.032 Uiso 1 1 calc R U . . .
C38 C 0.7507(3) 0.5263(3) 0.08800(17) 0.0262(7) Uani 1 1 d . . . . .
H38 H 0.830430 0.549720 0.085006 0.031 Uiso 1 1 calc R U . . .
C48 C 0.4546(3) 0.4993(3) 0.27693(17) 0.0307(7) Uani 1 1 d . . . . .
H48 H 0.476555 0.443820 0.240536 0.037 Uiso 1 1 calc R U . . .
C16 C 1.0031(3) 0.8898(3) 0.64965(16) 0.0271(7) Uani 1 1 d . . . . .
H16A H 1.081010 0.854330 0.642654 0.033 Uiso 1 1 calc R U . . .
H16B H 0.996173 0.977344 0.628786 0.033 Uiso 1 1 calc R U . . .
C29 C 0.4304(3) 0.0775(3) 0.25430(16) 0.0228(6) Uani 1 1 d . . . . .
H29 H 0.355961 0.129939 0.250240 0.027 Uiso 1 1 calc R U . . .
C47 C 0.3388(3) 0.4962(3) 0.29031(17) 0.0319(7) Uani 1 1 d . . . . .
H47 H 0.282417 0.438842 0.263119 0.038 Uiso 1 1 calc R U . . .
C41 C 0.5191(3) 0.4576(3) 0.09840(16) 0.0222(6) Uani 1 1 d . . . . .
H41 H 0.439537 0.434606 0.101911 0.027 Uiso 1 1 calc R U . . .
C11 C 0.8546(3) 0.8531(3) 0.40142(16) 0.0239(6) Uani 1 1 d . . . . .
C34 C 0.4705(3) 0.0756(3) 0.17902(16) 0.0227(6) Uani 1 1 d . . . . .
H34 H 0.548713 0.029591 0.184197 0.027 Uiso 1 1 calc R U . . .
C43 C 0.5393(3) 0.5821(3) 0.31575(17) 0.0320(7) Uani 1 1 d . . . . .
C2 C 0.8190(3) 0.9126(3) -0.07376(16) 0.0256(7) Uani 1 1 d . . . . .
H2A H 0.895793 0.867849 -0.073439 0.031 Uiso 1 1 calc R U . . .
H2B H 0.755942 0.866637 -0.108393 0.031 Uiso 1 1 calc R U . . .
C6 C 0.8863(3) 0.9814(3) 0.05844(15) 0.0239(6) Uani 1 1 d . . . . .
H6 H 0.965136 0.938372 0.059594 0.029 Uiso 1 1 calc R U . . .
C20 C 0.9047(3) 0.6726(3) 0.64087(16) 0.0237(6) Uani 1 1 d . . . . .
H20 H 0.980325 0.628698 0.634509 0.028 Uiso 1 1 calc R U . . .
C13 C 0.9632(3) 0.8016(3) 0.30386(16) 0.0281(7) Uani 1 1 d . . . . .
H13 H 1.024912 0.755210 0.287041 0.034 Uiso 1 1 calc R U . . .
C24 C 0.5347(3) 0.3734(3) 0.45687(15) 0.0230(6) Uani 1 1 d . . . . .
H24 H 0.451016 0.385353 0.453066 0.028 Uiso 1 1 calc R U . . .
C10 C 0.7802(3) 0.9319(3) 0.35189(16) 0.0249(6) Uani 1 1 d . . . . .
H10 H 0.715776 0.975030 0.367810 0.030 Uiso 1 1 calc R U . . .
C19 C 0.8997(3) 0.6804(3) 0.72331(16) 0.0272(7) Uani 1 1 d . . . . .
H19A H 0.904966 0.593219 0.744681 0.033 Uiso 1 1 calc R U . . .
H19B H 0.822137 0.717714 0.729539 0.033 Uiso 1 1 calc R U . . .
C1 C 0.7893(2) 0.9105(2) 0.00450(15) 0.0210(6) Uani 1 1 d . . . . .
H1 H 0.710859 0.954336 0.003505 0.025 Uiso 1 1 calc R U . . .
C5 C 0.8934(3) 1.1193(3) 0.03213(17) 0.0293(7) Uani 1 1 d . . . . .
H5A H 0.816976 1.163195 0.034135 0.035 Uiso 1 1 calc R U . . .
H5B H 0.957716 1.164558 0.066144 0.035 Uiso 1 1 calc R U . . .
C17 C 1.0001(3) 0.8961(3) 0.73252(17) 0.0294(7) Uani 1 1 d . . . . .
H17A H 0.927026 0.941681 0.740222 0.035 Uiso 1 1 calc R U . . .
H17B H 1.070290 0.944466 0.758395 0.035 Uiso 1 1 calc R U . . .
C46 C 0.3046(3) 0.5759(3) 0.34292(18) 0.0339(8) Uani 1 1 d . . . . .
H46 H 0.225031 0.574022 0.352031 0.041 Uiso 1 1 calc R U . . .
C33 C 0.3788(3) 0.0085(3) 0.12046(17) 0.0304(7) Uani 1 1 d . . . . .
H33A H 0.408854 0.005060 0.072969 0.037 Uiso 1 1 calc R U . . .
H33B H 0.303459 0.058135 0.111949 0.037 Uiso 1 1 calc R U . . .
C45 C 0.3882(3) 0.6586(3) 0.38219(19) 0.0371(8) Uani 1 1 d . . . . .
H45 H 0.365935 0.713711 0.418655 0.045 Uiso 1 1 calc R U . . .
C4 C 0.9182(3) 1.1260(3) -0.04660(17) 0.0325(7) Uani 1 1 d . . . . .
H4A H 0.915823 1.216467 -0.062795 0.039 Uiso 1 1 calc R U . . .
H4B H 0.999439 1.092715 -0.047171 0.039 Uiso 1 1 calc R U . . .
C3 C 0.8282(3) 1.0499(3) -0.10078(16) 0.0286(7) Uani 1 1 d . . . . .
H3A H 0.852542 1.049007 -0.150075 0.034 Uiso 1 1 calc R U . . .
H3B H 0.748835 1.091484 -0.106505 0.034 Uiso 1 1 calc R U . . .
C30 C 0.4048(3) -0.0586(3) 0.27793(17) 0.0300(7) Uani 1 1 d . . . . .
H30A H 0.480133 -0.108223 0.286783 0.036 Uiso 1 1 calc R U . . .
H30B H 0.374072 -0.055342 0.325202 0.036 Uiso 1 1 calc R U . . .
C18 C 1.0012(3) 0.7619(3) 0.76528(16) 0.0312(7) Uani 1 1 d . . . . .
H18A H 1.078626 0.720352 0.762995 0.037 Uiso 1 1 calc R U . . .
H18B H 0.993291 0.767765 0.818223 0.037 Uiso 1 1 calc R U . . .
C44 C 0.5037(3) 0.6616(3) 0.36873(18) 0.0355(8) Uani 1 1 d . . . . .
H44 H 0.559941 0.718953 0.396122 0.043 Uiso 1 1 calc R U . . .
C32 C 0.3538(3) -0.1271(3) 0.14446(18) 0.0336(7) Uani 1 1 d . . . . .
H32A H 0.290895 -0.166383 0.106540 0.040 Uiso 1 1 calc R U . . .
H32B H 0.427149 -0.179376 0.148110 0.040 Uiso 1 1 calc R U . . .
C31 C 0.3134(3) -0.1260(3) 0.21886(18) 0.0337(7) Uani 1 1 d . . . . .
H31A H 0.302522 -0.215047 0.234775 0.040 Uiso 1 1 calc R U . . .
H31B H 0.235454 -0.081747 0.213771 0.040 Uiso 1 1 calc R U . . .
C49 C 0.6657(3) 0.5831(4) 0.3018(2) 0.0480(9) Uani 1 1 d . . . . .
H49A H 0.682665 0.666119 0.281203 0.072 Uiso 1 1 calc R U . . .
H49B H 0.675448 0.515268 0.266467 0.072 Uiso 1 1 calc R U . . .
H49C H 0.721161 0.568618 0.348794 0.072 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 C42 1.268(3) . ?
N1 C1 1.453(3) . ?
N6 C35 1.266(4) . ?
N6 C34 1.465(3) . ?
N5 C28 1.272(3) . ?
N5 C29 1.465(4) . ?
N3 C14 1.269(4) . ?
N3 C15 1.458(3) . ?
N4 C21 1.272(4) . ?
N4 C20 1.463(4) . ?
N2 C7 1.263(4) . ?
N2 C6 1.461(3) . ?
C25 C26 1.388(4) . ?
C25 C24 1.397(4) . ?
C25 C28 1.477(4) . ?
C40 C41 1.381(4) . ?
C40 C39 1.385(4) . ?
C40 H40 0.9500 . ?
C37 C38 1.381(4) . ?
C37 C36 1.387(4) . ?
C37 H37 0.9500 . ?
C8 C9 1.389(4) . ?
C8 C13 1.393(4) . ?
C8 C7 1.477(4) . ?
C9 C10 1.380(4) . ?
C9 H9 0.9500 . ?
C36 C41 1.393(4) . ?
C36 C35 1.474(4) . ?
C22 C23 1.394(4) . ?
C22 C27 1.396(4) . ?
C22 C21 1.468(4) . ?
C27 C26 1.383(4) . ?
C27 H27 0.9500 . ?
C35 H35 0.9500 . ?
C39 C38 1.394(4) . ?
C39 C42 1.474(4) . ?
C15 C20 1.531(4) . ?
C15 C16 1.536(4) . ?
C15 H15 1.0000 . ?
C21 H21 0.9500 . ?
C23 C24 1.388(4) . ?
C23 H23 0.9500 . ?
C12 C13 1.385(4) . ?
C12 C11 1.395(4) . ?
C12 H12 0.9500 . ?
C26 H26 0.9500 . ?
C28 H28 0.9500 . ?
C42 H42 0.9500 . ?
C14 C11 1.470(4) . ?
C14 H14 0.9500 . ?
C7 H7 0.9500 . ?
C38 H38 0.9500 . ?
C48 C47 1.382(4) . ?
C48 C43 1.390(4) . ?
C48 H48 0.9500 . ?
C16 C17 1.523(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C29 C34 1.527(4) . ?
C29 C30 1.531(4) . ?
C29 H29 1.0000 . ?
C47 C46 1.381(4) . ?
C47 H47 0.9500 . ?
C41 H41 0.9500 . ?
C11 C10 1.392(4) . ?
C34 C33 1.523(4) . ?
C34 H34 1.0000 . ?
C43 C44 1.392(4) . ?
C43 C49 1.504(4) . ?
C2 C3 1.529(4) . ?
C2 C1 1.529(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C6 C5 1.526(4) . ?
C6 C1 1.531(4) . ?
C6 H6 1.0000 . ?
C20 C19 1.521(4) . ?
C20 H20 1.0000 . ?
C13 H13 0.9500 . ?
C24 H24 0.9500 . ?
C10 H10 0.9500 . ?
C19 C18 1.524(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C1 H1 1.0000 . ?
C5 C4 1.518(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C17 C18 1.525(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C46 C45 1.386(5) . ?
C46 H46 0.9500 . ?
C33 C32 1.526(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C45 C44 1.380(5) . ?
C45 H45 0.9500 . ?
C4 C3 1.514(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C30 C31 1.527(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C44 H44 0.9500 . ?
C32 C31 1.513(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 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
C42 N1 C1 116.9(2) . . ?
C35 N6 C34 117.9(2) . . ?
C28 N5 C29 116.7(2) . . ?
C14 N3 C15 118.4(2) . . ?
C21 N4 C20 116.4(2) . . ?
C7 N2 C6 116.9(2) . . ?
C26 C25 C24 118.7(3) . . ?
C26 C25 C28 121.6(2) . . ?
C24 C25 C28 119.6(3) . . ?
C41 C40 C39 120.9(3) . . ?
C41 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
C38 C37 C36 121.0(3) . . ?
C38 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
C9 C8 C13 118.9(3) . . ?
C9 C8 C7 121.5(3) . . ?
C13 C8 C7 119.6(3) . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C37 C36 C41 118.8(2) . . ?
C37 C36 C35 120.3(3) . . ?
C41 C36 C35 120.9(2) . . ?
C23 C22 C27 118.9(3) . . ?
C23 C22 C21 123.5(2) . . ?
C27 C22 C21 117.5(2) . . ?
C26 C27 C22 121.0(3) . . ?
C26 C27 H27 119.5 . . ?
C22 C27 H27 119.5 . . ?
N6 C35 C36 122.0(3) . . ?
N6 C35 H35 119.0 . . ?
C36 C35 H35 119.0 . . ?
C40 C39 C38 119.0(3) . . ?
C40 C39 C42 119.5(3) . . ?
C38 C39 C42 121.6(2) . . ?
N3 C15 C20 109.6(2) . . ?
N3 C15 C16 108.0(2) . . ?
C20 C15 C16 110.8(2) . . ?
N3 C15 H15 109.5 . . ?
C20 C15 H15 109.5 . . ?
C16 C15 H15 109.5 . . ?
N4 C21 C22 125.0(3) . . ?
N4 C21 H21 117.5 . . ?
C22 C21 H21 117.5 . . ?
C24 C23 C22 119.8(2) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C27 C26 C25 120.3(3) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
N5 C28 C25 122.3(3) . . ?
N5 C28 H28 118.8 . . ?
C25 C28 H28 118.8 . . ?
N1 C42 C39 123.0(3) . . ?
N1 C42 H42 118.5 . . ?
C39 C42 H42 118.5 . . ?
N3 C14 C11 122.0(3) . . ?
N3 C14 H14 119.0 . . ?
C11 C14 H14 119.0 . . ?
N2 C7 C8 123.3(3) . . ?
N2 C7 H7 118.3 . . ?
C8 C7 H7 118.3 . . ?
C37 C38 C39 120.0(3) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C47 C48 C43 121.2(3) . . ?
C47 C48 H48 119.4 . . ?
C43 C48 H48 119.4 . . ?
C17 C16 C15 112.2(2) . . ?
C17 C16 H16A 109.2 . . ?
C15 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
N5 C29 C34 109.4(2) . . ?
N5 C29 C30 109.6(2) . . ?
C34 C29 C30 110.2(2) . . ?
N5 C29 H29 109.2 . . ?
C34 C29 H29 109.2 . . ?
C30 C29 H29 109.2 . . ?
C46 C47 C48 120.5(3) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
C40 C41 C36 120.2(3) . . ?
C40 C41 H41 119.9 . . ?
C36 C41 H41 119.9 . . ?
C10 C11 C12 118.9(3) . . ?
C10 C11 C14 119.4(3) . . ?
C12 C11 C14 121.6(3) . . ?
N6 C34 C33 108.9(2) . . ?
N6 C34 C29 109.3(2) . . ?
C33 C34 C29 111.1(2) . . ?
N6 C34 H34 109.2 . . ?
C33 C34 H34 109.2 . . ?
C29 C34 H34 109.2 . . ?
C48 C43 C44 117.7(3) . . ?
C48 C43 C49 120.9(3) . . ?
C44 C43 C49 121.4(3) . . ?
C3 C2 C1 110.8(2) . . ?
C3 C2 H2A 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
N2 C6 C5 110.3(2) . . ?
N2 C6 C1 108.9(2) . . ?
C5 C6 C1 109.2(2) . . ?
N2 C6 H6 109.5 . . ?
C5 C6 H6 109.5 . . ?
C1 C6 H6 109.5 . . ?
N4 C20 C19 110.1(2) . . ?
N4 C20 C15 108.7(2) . . ?
C19 C20 C15 110.5(2) . . ?
N4 C20 H20 109.2 . . ?
C19 C20 H20 109.2 . . ?
C15 C20 H20 109.2 . . ?
C12 C13 C8 120.8(3) . . ?
C12 C13 H13 119.6 . . ?
C8 C13 H13 119.6 . . ?
C23 C24 C25 121.2(3) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C9 C10 C11 120.8(3) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C20 C19 C18 111.5(2) . . ?
C20 C19 H19A 109.3 . . ?
C18 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
C18 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
N1 C1 C2 109.9(2) . . ?
N1 C1 C6 110.1(2) . . ?
C2 C1 C6 109.8(2) . . ?
N1 C1 H1 109.0 . . ?
C2 C1 H1 109.0 . . ?
C6 C1 H1 109.0 . . ?
C4 C5 C6 111.9(2) . . ?
C4 C5 H5A 109.2 . . ?
C6 C5 H5A 109.2 . . ?
C4 C5 H5B 109.2 . . ?
C6 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C16 C17 C18 110.5(2) . . ?
C16 C17 H17A 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C47 C46 C45 118.9(3) . . ?
C47 C46 H46 120.5 . . ?
C45 C46 H46 120.5 . . ?
C34 C33 C32 111.5(3) . . ?
C34 C33 H33A 109.3 . . ?
C32 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
C32 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
C44 C45 C46 120.5(3) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C3 C4 C5 112.1(2) . . ?
C3 C4 H4A 109.2 . . ?
C5 C4 H4A 109.2 . . ?
C3 C4 H4B 109.2 . . ?
C5 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C4 C3 C2 111.1(3) . . ?
C4 C3 H3A 109.4 . . ?
C2 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
C2 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C31 C30 C29 111.7(3) . . ?
C31 C30 H30A 109.3 . . ?
C29 C30 H30A 109.3 . . ?
C31 C30 H30B 109.3 . . ?
C29 C30 H30B 109.3 . . ?
H30A C30 H30B 107.9 . . ?
C19 C18 C17 111.4(3) . . ?
C19 C18 H18A 109.3 . . ?
C17 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
C45 C44 C43 121.2(3) . . ?
C45 C44 H44 119.4 . . ?
C43 C44 H44 119.4 . . ?
C31 C32 C33 110.8(3) . . ?
C31 C32 H32A 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
C32 C31 C30 111.1(3) . . ?
C32 C31 H31A 109.4 . . ?
C30 C31 H31A 109.4 . . ?
C32 C31 H31B 109.4 . . ?
C30 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C43 C49 H49A 109.5 . . ?
C43 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C43 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?

_refine_diff_density_max         0.153
_refine_diff_density_min         -0.159
_refine_diff_density_rms         0.034



####################################################################### 
# 
# 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_TA_Tol
_database_code_depnum_ccdc_archive 'CCDC 2287896'
loop_
_audit_author_name
_audit_author_address
'Lukman O. Alimi'
;KAUST
Saudi Arabia
;
_audit_update_record             
;
2023-08-10 deposited with the CCDC.	2024-01-09 downloaded from the CCDC.
;
_audit_creation_date             2023-07-23
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '3(C42 H60 N6), 3(C7 H8), 1.2[C7H8]'
_chemical_formula_sum            'C51.80 H71.20 N6'
_chemical_formula_weight         777.94
_chemical_absolute_configuration .
_chemical_melting_point          ?
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'

_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.
;
_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'
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                   8.5912(4)
_cell_length_b                   34.7476(15)
_cell_length_c                   45.4824(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13577.6(10)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    9859
_cell_measurement_temperature    119.99
_cell_measurement_theta_max      72.18
_cell_measurement_theta_min      3.18
_shelx_estimated_absorpt_T_max   0.951
_shelx_estimated_absorpt_T_min   0.863
_exptl_absorpt_coefficient_mu    0.507
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5088
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.985
_exptl_transmission_factor_min   0.976
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            160479
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        66.592
_diffrn_reflns_theta_max         66.592
_diffrn_reflns_theta_min         3.180
_diffrn_ambient_temperature      119.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.797
_reflns_Friedel_fraction_full    0.955
_reflns_Friedel_fraction_max     0.955
_reflns_number_gt                21285
_reflns_number_total             23155
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 
;
 Flack x determined using 8620 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1489
_refine_ls_number_reflns         23155
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0646
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0938P)²+10.5405P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1708
_refine_ls_wR_factor_ref         0.1759
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C43(H43), C76(H76), C20(H20), C1(H1A), C71(H71), C34(H34), C15(H15), C6(H6A),
 C57(H57), C113(H113), C85(H85), C62(H62), C90(H90), C29(H29), C48(H48),
 C118(H118), C99(H99), C104(H104)
2.b Secondary CH2 refined with riding coordinates:
 C63(H63A,H63B), C7(H7A,H7B), C126(H12B,H12C), C75(H75A,H75B), C77(H77A,H77B),
 C14(H14A,H14B), C3(H3A,H3B), C44(H44A,H44B), C21(H21A,H21B), C2(H2A,H2B),
 C5(H5A,H5B), C19(H19A,H19B), C42(H42A,H42B), C56(H56A,H56B), C72(H72A,H72B),
 C16(H16A,H16B), C86(H86A,H86B), C74(H74A,H74B), C70(H70A,H70B), C18(H18A,H18B),
  C33(H33A,H33B), C114(H11A,H11B), C115(H11C,H11D), C4(H4A,H4B), C87(H87A,H87B),
  C91(H91A,H91B), C117(H11E,H11F), C17(H17A,H17B), C88(H88A,H88B), C73(H73A,
 H73B), C45(H45A,H45B), C84(H84A,H84B), C112(H11G,H11H), C116(H11I,H11J),
 C89(H89A,H89B), C58(H58A,H58B), C119(H11K,H11L), C47(H47A,H47B), C105(H10B,
 H10C), C61(H61A,H61B), C46(H46A,H46B), C60(H60A,H60B), C59(H59A,H59B),
 C28(H28A,H28B), C49(H49A,H49B), C32(H32A,H32B), C30(H30A,H30B), C103(H10D,
 H10E), C100(H10F,H10G), C35(H35A,H35B), C31(H31A,H31B), C98(H98A,H98B),
 C101(H10H,H10I), C102(H10J,H10K)
2.c Aromatic/amide H refined with riding coordinates:
 N11(H11), N1(H1), N4(H4), N10(H10), N2(H2), N9(H9), N13(H13A), N3(H3),
 N12(H12), N8(H8), N5(H5), N14(H14), N6(H6), N7(H7), N18(H18), C68(H68),
 N16(H16), N17(H17), C10(H10A), C9(H9A), N15(H15A), C69(H69), C79(H79),
 C12(H12A), C80(H80), C13(H13), C66(H66), C23(H23), C122(H122), C24(H24),
 C82(H82), C121(H121), C65(H65), C83(H83), C124(H124), C125(H125), C38(H38),
 C37(H37), C110(H110), C40(H40), C52(H52), C41(H41), C54(H54), C51(H51),
 C55(H55), C93(H93), C97(H97), C94(H94), C96(H96), C26(H26), C27(H27),
 C111(H111), C135(H135), C107(H107), C139(H139), C108(H108), C136(H136),
 C128(H128), C132(H132), C146(H146), C137(H137), C138(H138), C142(H142),
 C144(H144), C143(H143), C131(H131), C145(H145), C129(H129), C130(H130)
2.d Idealised Me refined as rotating group:
 C140(H14C,H14D,H14E), C147(H14F,H14G,H14H), C133(H13B,H13C,H13D)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
N11 N 0.1647(3) 0.27033(8) 0.34506(6) 0.0193(6) Uani 1 1 d . . . . .
H11 H 0.234593 0.271335 0.330944 0.023 Uiso 1 1 calc R U . . .
N1 N 0.9840(3) 0.23128(8) 0.51030(6) 0.0204(6) Uani 1 1 d . . . . .
H1 H 0.914543 0.229903 0.496119 0.025 Uiso 1 1 calc R U . . .
N4 N 0.6591(3) 0.23155(8) 0.32259(7) 0.0216(6) Uani 1 1 d . . . . .
H4 H 0.731299 0.230030 0.336264 0.026 Uiso 1 1 calc R U . . .
N10 N 0.0172(3) 0.21800(8) 0.30781(6) 0.0201(6) Uani 1 1 d . . . . .
H10 H -0.035301 0.239718 0.308714 0.024 Uiso 1 1 calc R U . . .
N2 N 1.1262(3) 0.28581(9) 0.47384(6) 0.0202(6) Uani 1 1 d . . . . .
H2 H 1.180828 0.264392 0.474369 0.024 Uiso 1 1 calc R U . . .
N9 N 0.6179(4) 0.22138(9) 0.19228(7) 0.0236(7) Uani 1 1 d . . . . .
H9 H 0.672392 0.242804 0.192964 0.028 Uiso 1 1 calc R U . . .
N13 N 0.9826(3) 0.23974(9) 0.17683(6) 0.0218(6) Uani 1 1 d . . . . .
H13A H 0.910344 0.238898 0.163125 0.026 Uiso 1 1 calc R U . . .
N3 N 0.5234(4) 0.28606(9) 0.35965(6) 0.0231(6) Uani 1 1 d . . . . .
H3 H 0.469801 0.264484 0.359441 0.028 Uiso 1 1 calc R U . . .
N12 N 0.4174(4) 0.45674(9) 0.29870(7) 0.0286(7) Uani 1 1 d . . . . .
H12 H 0.485359 0.443211 0.308823 0.034 Uiso 1 1 calc R U . . .
N8 N 0.4836(4) 0.27835(9) 0.15744(7) 0.0245(7) Uani 1 1 d . . . . .
H8 H 0.410917 0.278768 0.171066 0.029 Uiso 1 1 calc R U . . .
N5 N 0.7145(4) 0.04938(9) 0.39634(7) 0.0310(8) Uani 1 1 d . . . . .
H5 H 0.635316 0.062853 0.403022 0.037 Uiso 1 1 calc R U . . .
N14 N 1.1237(4) 0.29583(10) 0.14132(7) 0.0264(7) Uani 1 1 d . . . . .
H14 H 1.176478 0.274125 0.141062 0.032 Uiso 1 1 calc R U . . .
N6 N 0.7410(4) 0.04872(9) 0.45823(7) 0.0302(7) Uani 1 1 d . . . . .
H6 H 0.673278 0.067404 0.460883 0.036 Uiso 1 1 calc R U . . .
N7 N 0.4578(4) 0.45928(10) 0.23522(7) 0.0321(8) Uani 1 1 d . . . . .
H7 H 0.537084 0.445138 0.241020 0.038 Uiso 1 1 calc R U . . .
N18 N 0.9222(4) 0.05745(9) 0.10246(7) 0.0303(8) Uani 1 1 d . . . . .
H18 H 0.991024 0.072822 0.094248 0.036 Uiso 1 1 calc R U . . .
C68 C 0.2484(4) 0.22925(10) 0.25861(8) 0.0206(7) Uani 1 1 d . . . . .
H68 H 0.205489 0.252871 0.265319 0.025 Uiso 1 1 calc R U . . .
N16 N 0.6340(4) 0.24539(11) -0.00239(8) 0.0368(9) Uani 1 1 d . . . . .
H16 H 0.692094 0.243865 0.013495 0.044 Uiso 1 1 calc R U . . .
N17 N 0.8492(4) 0.05874(10) 0.04138(8) 0.0362(8) Uani 1 1 d . . . . .
H17 H 0.913933 0.075303 0.033335 0.043 Uiso 1 1 calc R U . . .
C10 C 0.7563(4) 0.27632(10) 0.40906(8) 0.0212(7) Uani 1 1 d . . . . .
H10A H 0.709940 0.252556 0.403576 0.025 Uiso 1 1 calc R U . . .
C11 C 0.6842(4) 0.31085(11) 0.40097(7) 0.0232(8) Uani 1 1 d . . . . .
C67 C 0.1729(4) 0.19489(11) 0.26525(7) 0.0215(7) Uani 1 1 d . . . . .
C9 C 0.8928(4) 0.27616(10) 0.42479(8) 0.0215(7) Uani 1 1 d . . . . .
H9A H 0.937423 0.252294 0.430499 0.026 Uiso 1 1 calc R U . . .
N15 N 0.5078(4) 0.30499(12) 0.03126(8) 0.0409(9) Uani 1 1 d . . . . .
H15A H 0.444331 0.285103 0.031209 0.049 Uiso 1 1 calc R U . . .
C43 C 0.4579(5) 0.49271(11) 0.28314(9) 0.0278(8) Uani 1 1 d . . . . .
H43 H 0.574006 0.494600 0.283068 0.033 Uiso 1 1 calc R U . . .
C8 C 0.9675(4) 0.31061(11) 0.43259(7) 0.0209(7) Uani 1 1 d . . . . .
C64 C 0.4529(4) 0.19557(11) 0.23250(7) 0.0216(7) Uani 1 1 d . . . . .
C69 C 0.3849(4) 0.22967(11) 0.24242(8) 0.0215(7) Uani 1 1 d . . . . .
H69 H 0.433168 0.253582 0.237993 0.026 Uiso 1 1 calc R U . . .
C79 C 0.2030(4) 0.37252(11) 0.35768(9) 0.0254(8) Uani 1 1 d . . . . .
H79 H 0.218508 0.371113 0.378329 0.030 Uiso 1 1 calc R U . . .
C12 C 0.7572(5) 0.34498(11) 0.40860(8) 0.0263(8) Uani 1 1 d . . . . .
H12A H 0.711398 0.368815 0.403145 0.032 Uiso 1 1 calc R U . . .
C63 C 0.6089(4) 0.19476(12) 0.21731(8) 0.0261(8) Uani 1 1 d . . . . .
H63A H 0.690931 0.201507 0.231698 0.031 Uiso 1 1 calc R U . . .
H63B H 0.629630 0.168282 0.210284 0.031 Uiso 1 1 calc R U . . .
C80 C 0.2412(5) 0.40631(11) 0.34278(9) 0.0296(9) Uani 1 1 d . . . . .
H80 H 0.282289 0.427577 0.353356 0.036 Uiso 1 1 calc R U . . .
C7 C 1.1220(4) 0.31069(11) 0.44783(8) 0.0240(8) Uani 1 1 d . . . . .
H7A H 1.202978 0.302080 0.433808 0.029 Uiso 1 1 calc R U . . .
H7B H 1.147406 0.337348 0.453813 0.029 Uiso 1 1 calc R U . . .
C76 C 0.1024(4) 0.23416(9) 0.35678(7) 0.0176(7) Uani 1 1 d . . . . .
H76 H -0.009079 0.238412 0.362207 0.021 Uiso 1 1 calc R U . . .
C20 C 0.6008(4) 0.26822(10) 0.31060(7) 0.0190(7) Uani 1 1 d . . . . .
H20 H 0.488295 0.264814 0.305567 0.023 Uiso 1 1 calc R U . . .
C13 C 0.8965(5) 0.34482(11) 0.42411(8) 0.0274(8) Uani 1 1 d . . . . .
H13 H 0.944391 0.368608 0.429029 0.033 Uiso 1 1 calc R U . . .
C66 C 0.2393(5) 0.16083(11) 0.25497(8) 0.0274(8) Uani 1 1 d . . . . .
H66 H 0.189792 0.136965 0.259037 0.033 Uiso 1 1 calc R U . . .
C1 C 1.0431(4) 0.26794(10) 0.52246(8) 0.0204(7) Uani 1 1 d . . . . .
H1A H 1.154884 0.264346 0.527935 0.024 Uiso 1 1 calc R U . . .
C39 C 1.0098(4) 0.16038(10) 0.50960(8) 0.0227(8) Uani 1 1 d . . . . .
C23 C 0.6978(5) 0.13107(11) 0.30985(9) 0.0274(8) Uani 1 1 d . . . . .
H23 H 0.709090 0.132690 0.289112 0.033 Uiso 1 1 calc R U . . .
C71 C 0.1084(4) 0.20363(10) 0.33257(8) 0.0198(7) Uani 1 1 d . . . . .
H71 H 0.218944 0.200832 0.326032 0.024 Uiso 1 1 calc R U . . .
C34 C 0.7019(5) 0.01325(11) 0.44199(9) 0.0293(9) Uani 1 1 d . . . . .
H34 H 0.586164 0.012945 0.439634 0.035 Uiso 1 1 calc R U . . .
C122 C 0.9438(4) 0.13903(11) 0.18958(9) 0.0268(8) Uani 1 1 d . . . . .
H122 H 0.931649 0.141218 0.210278 0.032 Uiso 1 1 calc R U . . .
C126 C 1.0561(4) 0.20573(11) 0.18943(9) 0.0262(8) Uani 1 1 d . . . . .
H12B H 1.027249 0.203747 0.210451 0.031 Uiso 1 1 calc R U . . .
H12C H 1.170586 0.208623 0.188288 0.031 Uiso 1 1 calc R U . . .
C15 C 0.6129(4) 0.29916(10) 0.33425(8) 0.0210(7) Uani 1 1 d . . . . .
H15 H 0.724502 0.301325 0.340265 0.025 Uiso 1 1 calc R U . . .
C24 C 0.7477(5) 0.09809(11) 0.32445(10) 0.0316(9) Uani 1 1 d . . . . .
H24 H 0.792621 0.077580 0.313560 0.038 Uiso 1 1 calc R U . . .
C78 C 0.1427(4) 0.34094(10) 0.34289(8) 0.0209(7) Uani 1 1 d . . . . .
C82 C 0.1618(5) 0.37733(11) 0.29770(9) 0.0269(8) Uani 1 1 d . . . . .
H82 H 0.148739 0.378462 0.276980 0.032 Uiso 1 1 calc R U . . .
C121 C 0.8962(5) 0.10565(11) 0.17542(9) 0.0281(8) Uani 1 1 d . . . . .
H121 H 0.850844 0.085432 0.186566 0.034 Uiso 1 1 calc R U . . .
C75 C 0.1900(4) 0.22156(10) 0.38431(8) 0.0217(7) Uani 1 1 d . . . . .
H75A H 0.180443 0.241696 0.399596 0.026 Uiso 1 1 calc R U . . .
H75B H 0.301830 0.218453 0.379599 0.026 Uiso 1 1 calc R U . . .
C6 C 1.0336(4) 0.29901(10) 0.49888(8) 0.0192(7) Uani 1 1 d . . . . .
H6A H 0.922725 0.301112 0.492381 0.023 Uiso 1 1 calc R U . . .
C77 C 0.0992(4) 0.30463(10) 0.35914(8) 0.0212(7) Uani 1 1 d . . . . .
H77A H 0.137649 0.306272 0.379620 0.025 Uiso 1 1 calc R U . . .
H77B H -0.015603 0.302315 0.359815 0.025 Uiso 1 1 calc R U . . .
C14 C 0.5286(4) 0.31115(12) 0.38549(8) 0.0269(8) Uani 1 1 d . . . . .
H14A H 0.447031 0.302921 0.399526 0.032 Uiso 1 1 calc R U . . .
H14B H 0.504437 0.337821 0.379336 0.032 Uiso 1 1 calc R U . . .
C22 C 0.6320(4) 0.16155(11) 0.32500(8) 0.0250(8) Uani 1 1 d . . . . .
C57 C 0.5437(4) 0.24287(11) 0.14396(8) 0.0235(8) Uani 1 1 d . . . . .
H57 H 0.656382 0.246784 0.139306 0.028 Uiso 1 1 calc R U . . .
C113 C 0.9051(5) 0.02316(11) 0.05571(9) 0.0291(8) Uani 1 1 d . . . . .
H113 H 1.021164 0.023454 0.054017 0.035 Uiso 1 1 calc R U . . .
C3 C 1.0138(5) 0.31745(11) 0.56259(8) 0.0275(8) Uani 1 1 d . . . . .
H3A H 0.953860 0.324499 0.580379 0.033 Uiso 1 1 calc R U . . .
H3B H 1.124539 0.314647 0.568216 0.033 Uiso 1 1 calc R U . . .
C85 C 1.0429(4) 0.27559(10) 0.18964(8) 0.0206(7) Uani 1 1 d . . . . .
H85 H 1.154792 0.271567 0.194850 0.025 Uiso 1 1 calc R U . . .
C44 C 0.3972(5) 0.52765(11) 0.29947(9) 0.0327(9) Uani 1 1 d . . . . .
H44A H 0.433960 0.526859 0.320097 0.039 Uiso 1 1 calc R U . . .
H44B H 0.282027 0.527106 0.299670 0.039 Uiso 1 1 calc R U . . .
C21 C 0.5840(4) 0.19783(11) 0.30930(9) 0.0257(8) Uani 1 1 d . . . . .
H21A H 0.613686 0.196035 0.288315 0.031 Uiso 1 1 calc R U . . .
H21B H 0.469538 0.200753 0.310390 0.031 Uiso 1 1 calc R U . . .
C65 C 0.3755(5) 0.16125(11) 0.23900(8) 0.0266(8) Uani 1 1 d . . . . .
H65 H 0.417947 0.137602 0.232244 0.032 Uiso 1 1 calc R U . . .
C81 C 0.2195(4) 0.40910(11) 0.31252(9) 0.0281(8) Uani 1 1 d . . . . .
C83 C 0.1227(5) 0.34399(11) 0.31260(8) 0.0260(8) Uani 1 1 d . . . . .
H83 H 0.081510 0.322783 0.301960 0.031 Uiso 1 1 calc R U . . .
C62 C 0.5303(4) 0.20990(10) 0.16618(8) 0.0217(7) Uani 1 1 d . . . . .
H62 H 0.418386 0.206923 0.171757 0.026 Uiso 1 1 calc R U . . .
C124 C 1.0288(5) 0.16467(11) 0.14364(9) 0.0284(8) Uani 1 1 d . . . . .
H124 H 1.075413 0.184704 0.132475 0.034 Uiso 1 1 calc R U . . .
C90 C 1.0333(4) 0.30798(11) 0.16686(8) 0.0235(8) Uani 1 1 d . . . . .
H90 H 0.922202 0.310822 0.160701 0.028 Uiso 1 1 calc R U . . .
C125 C 0.9811(5) 0.13101(11) 0.12966(9) 0.0312(9) Uani 1 1 d . . . . .
H125 H 0.995043 0.128470 0.109032 0.037 Uiso 1 1 calc R U . . .
C123 C 1.0090(4) 0.16924(11) 0.17387(8) 0.0256(8) Uani 1 1 d . . . . .
C2 C 0.9527(4) 0.27919(11) 0.55009(8) 0.0244(8) Uani 1 1 d . . . . .
H2A H 0.963677 0.258709 0.565082 0.029 Uiso 1 1 calc R U . . .
H2B H 0.840840 0.281783 0.545265 0.029 Uiso 1 1 calc R U . . .
C5 C 1.0841(5) 0.33837(10) 0.51117(8) 0.0253(8) Uani 1 1 d . . . . .
H5A H 1.197276 0.337822 0.515228 0.030 Uiso 1 1 calc R U . . .
H5B H 1.064844 0.358419 0.496136 0.030 Uiso 1 1 calc R U . . .
C19 C 0.6874(4) 0.27949(11) 0.28265(8) 0.0236(8) Uani 1 1 d . . . . .
H19A H 0.799969 0.281786 0.286969 0.028 Uiso 1 1 calc R U . . .
H19B H 0.673834 0.259089 0.267676 0.028 Uiso 1 1 calc R U . . .
C42 C 1.0531(4) 0.19768(10) 0.52435(8) 0.0241(8) Uani 1 1 d . . . . .
H42A H 1.019226 0.196754 0.545141 0.029 Uiso 1 1 calc R U . . .
H42B H 1.167843 0.200419 0.524149 0.029 Uiso 1 1 calc R U . . .
C56 C 0.5583(5) 0.31288(11) 0.14561(9) 0.0286(8) Uani 1 1 d . . . . .
H56A H 0.527248 0.316176 0.124799 0.034 Uiso 1 1 calc R U . . .
H56B H 0.672698 0.309486 0.146186 0.034 Uiso 1 1 calc R U . . .
C72 C 0.0534(5) 0.16475(10) 0.34456(8) 0.0254(8) Uani 1 1 d . . . . .
H72A H 0.068024 0.144876 0.329213 0.030 Uiso 1 1 calc R U . . .
H72B H -0.059292 0.166323 0.348960 0.030 Uiso 1 1 calc R U . . .
C38 C 0.9630(5) 0.12921(12) 0.52632(9) 0.0308(9) Uani 1 1 d . . . . .
H38 H 0.955709 0.131805 0.547065 0.037 Uiso 1 1 calc R U . . .
C16 C 0.5609(5) 0.33834(10) 0.32190(8) 0.0251(8) Uani 1 1 d . . . . .
H16A H 0.447628 0.337525 0.317906 0.030 Uiso 1 1 calc R U . . .
H16B H 0.579614 0.358485 0.336880 0.030 Uiso 1 1 calc R U . . .
C37 C 0.9266(5) 0.09422(12) 0.51333(10) 0.0352(10) Uani 1 1 d . . . . .
H37 H 0.895717 0.073225 0.525367 0.042 Uiso 1 1 calc R U . . .
C29 C 0.7715(5) 0.01463(11) 0.41089(9) 0.0301(9) Uani 1 1 d . . . . .
H29 H 0.887468 0.016017 0.412416 0.036 Uiso 1 1 calc R U . . .
C53 C 0.5152(5) 0.34863(11) 0.16260(9) 0.0280(8) Uani 1 1 d . . . . .
C86 C 0.9541(5) 0.28576(11) 0.21769(8) 0.0244(8) Uani 1 1 d . . . . .
H86A H 0.965368 0.264625 0.232127 0.029 Uiso 1 1 calc R U . . .
H86B H 0.842090 0.288681 0.213116 0.029 Uiso 1 1 calc R U . . .
C25 C 0.7326(5) 0.09483(12) 0.35469(9) 0.0318(9) Uani 1 1 d . . . . .
C110 C 0.6745(5) 0.13719(13) 0.04112(9) 0.0332(9) Uani 1 1 d . . . . .
H110 H 0.710732 0.136599 0.060846 0.040 Uiso 1 1 calc R U . . .
C48 C 0.4047(5) 0.49402(11) 0.25095(9) 0.0292(9) Uani 1 1 d . . . . .
H48 H 0.288306 0.493828 0.250858 0.035 Uiso 1 1 calc R U . . .
C74 C 0.1258(5) 0.18360(11) 0.39614(8) 0.0267(8) Uani 1 1 d . . . . .
H74A H 0.015095 0.186844 0.401676 0.032 Uiso 1 1 calc R U . . .
H74B H 0.184488 0.175849 0.413908 0.032 Uiso 1 1 calc R U . . .
C40 C 1.0190(5) 0.15568(12) 0.47918(9) 0.0288(8) Uani 1 1 d . . . . .
H40 H 1.052431 0.176529 0.467245 0.035 Uiso 1 1 calc R U . . .
C70 C 0.0188(4) 0.19406(11) 0.28152(8) 0.0246(8) Uani 1 1 d . . . . .
H70A H -0.064485 0.202883 0.268070 0.030 Uiso 1 1 calc R U . . .
H70B H -0.004823 0.167178 0.287172 0.030 Uiso 1 1 calc R U . . .
C52 C 0.4577(5) 0.38047(12) 0.14793(9) 0.0345(9) Uani 1 1 d . . . . .
H52 H 0.449333 0.379912 0.127104 0.041 Uiso 1 1 calc R U . . .
C18 C 0.6276(4) 0.31754(11) 0.27048(8) 0.0243(8) Uani 1 1 d . . . . .
H18A H 0.516436 0.314989 0.265079 0.029 Uiso 1 1 calc R U . . .
H18B H 0.686741 0.324512 0.252580 0.029 Uiso 1 1 calc R U . . .
C92 C 0.9646(5) 0.32409(13) 0.10116(8) 0.0310(9) Uani 1 1 d . . . . .
C33 C 0.7463(6) -0.02408(11) 0.45775(10) 0.0355(10) Uani 1 1 d . . . . .
H33A H 0.860334 -0.024761 0.460812 0.043 Uiso 1 1 calc R U . . .
H33B H 0.695480 -0.024825 0.477283 0.043 Uiso 1 1 calc R U . . .
C114 C 0.8502(5) -0.01369(12) 0.04063(9) 0.0326(9) Uani 1 1 d . . . . .
H11A H 0.877338 -0.012594 0.019490 0.039 Uiso 1 1 calc R U . . .
H11B H 0.735609 -0.015649 0.042251 0.039 Uiso 1 1 calc R U . . .
C41 C 0.9796(5) 0.12075(12) 0.46613(9) 0.0310(9) Uani 1 1 d . . . . .
H41 H 0.983480 0.118324 0.445336 0.037 Uiso 1 1 calc R U . . .
C115 C 0.9251(5) -0.04934(12) 0.05446(9) 0.0363(10) Uani 1 1 d . . . . .
H11C H 0.884464 -0.072793 0.044779 0.044 Uiso 1 1 calc R U . . .
H11D H 1.039158 -0.048513 0.051441 0.044 Uiso 1 1 calc R U . . .
C4 C 0.9973(5) 0.34907(11) 0.53938(9) 0.0303(9) Uani 1 1 d . . . . .
H4A H 1.039531 0.373500 0.547240 0.036 Uiso 1 1 calc R U . . .
H4B H 0.885719 0.353052 0.534883 0.036 Uiso 1 1 calc R U . . .
C87 C 1.0160(5) 0.32323(11) 0.23105(8) 0.0291(8) Uani 1 1 d . . . . .
H87A H 0.956112 0.329571 0.248999 0.035 Uiso 1 1 calc R U . . .
H87B H 1.126514 0.319907 0.236661 0.035 Uiso 1 1 calc R U . . .
C91 C 1.1208(5) 0.32220(13) 0.11603(9) 0.0348(10) Uani 1 1 d . . . . .
H91A H 1.199716 0.313771 0.101538 0.042 Uiso 1 1 calc R U . . .
H91B H 1.149880 0.348321 0.122779 0.042 Uiso 1 1 calc R U . . .
C36 C 0.9345(5) 0.08933(12) 0.48314(10) 0.0328(9) Uani 1 1 d . . . . .
C54 C 0.5294(5) 0.35051(12) 0.19284(9) 0.0357(10) Uani 1 1 d . . . . .
H54 H 0.570160 0.329080 0.203272 0.043 Uiso 1 1 calc R U . . .
C51 C 0.4119(6) 0.41328(12) 0.16313(9) 0.0367(10) Uani 1 1 d . . . . .
H51 H 0.371693 0.434667 0.152573 0.044 Uiso 1 1 calc R U . . .
C55 C 0.4849(6) 0.38332(13) 0.20822(9) 0.0365(10) Uani 1 1 d . . . . .
H55 H 0.495843 0.384067 0.228997 0.044 Uiso 1 1 calc R U . . .
C117 C 0.9406(5) -0.01389(12) 0.10257(9) 0.0325(9) Uani 1 1 d . . . . .
H11E H 1.055461 -0.011854 0.101598 0.039 Uiso 1 1 calc R U . . .
H11F H 0.910577 -0.015096 0.123567 0.039 Uiso 1 1 calc R U . . .
C93 C 0.8863(6) 0.35897(13) 0.09773(9) 0.0377(10) Uani 1 1 d . . . . .
H93 H 0.930819 0.381814 0.105538 0.045 Uiso 1 1 calc R U . . .
C118 C 0.8682(5) 0.02214(11) 0.08864(9) 0.0284(8) Uani 1 1 d . . . . .
H118 H 0.752693 0.020617 0.091048 0.034 Uiso 1 1 calc R U . . .
C17 C 0.6466(5) 0.34904(11) 0.29373(8) 0.0272(8) Uani 1 1 d . . . . .
H17A H 0.758528 0.352720 0.298059 0.033 Uiso 1 1 calc R U . . .
H17B H 0.604938 0.373609 0.286015 0.033 Uiso 1 1 calc R U . . .
C120 C 0.9138(4) 0.10130(11) 0.14528(9) 0.0264(8) Uani 1 1 d . . . . .
C88 C 1.0014(5) 0.35607(12) 0.20885(9) 0.0338(9) Uani 1 1 d . . . . .
H88A H 0.890103 0.360792 0.204521 0.041 Uiso 1 1 calc R U . . .
H88B H 1.045726 0.379888 0.217360 0.041 Uiso 1 1 calc R U . . .
C97 C 0.8937(5) 0.29120(13) 0.09010(8) 0.0321(9) Uani 1 1 d . . . . .
H97 H 0.942287 0.266895 0.092798 0.039 Uiso 1 1 calc R U . . .
C73 C 0.1405(5) 0.15233(11) 0.37247(9) 0.0300(9) Uani 1 1 d . . . . .
H73A H 0.096343 0.127876 0.379896 0.036 Uiso 1 1 calc R U . . .
H73B H 0.251688 0.148002 0.367826 0.036 Uiso 1 1 calc R U . . .
C94 C 0.7453(6) 0.36095(14) 0.08319(9) 0.0389(10) Uani 1 1 d . . . . .
H94 H 0.694510 0.385095 0.081173 0.047 Uiso 1 1 calc R U . . .
C45 C 0.4531(5) 0.56498(11) 0.28492(10) 0.0351(10) Uani 1 1 d . . . . .
H45A H 0.409958 0.587328 0.295683 0.042 Uiso 1 1 calc R U . . .
H45B H 0.568026 0.566399 0.285990 0.042 Uiso 1 1 calc R U . . .
C109 C 0.6442(5) 0.10321(12) 0.02683(9) 0.0334(9) Uani 1 1 d . . . . .
C95 C 0.6770(5) 0.32828(14) 0.07153(9) 0.0365(10) Uani 1 1 d . . . . .
C84 C 0.2550(5) 0.44579(12) 0.29573(11) 0.0359(10) Uani 1 1 d . . . . .
H84A H 0.230317 0.441950 0.274669 0.043 Uiso 1 1 calc R U . . .
H84B H 0.188221 0.466833 0.303223 0.043 Uiso 1 1 calc R U . . .
C112 C 0.6817(5) 0.06503(12) 0.04124(10) 0.0363(10) Uani 1 1 d . . . . .
H11G H 0.641964 0.064928 0.061669 0.044 Uiso 1 1 calc R U . . .
H11H H 0.629828 0.043953 0.030352 0.044 Uiso 1 1 calc R U . . .
C96 C 0.7534(5) 0.29327(13) 0.07521(9) 0.0330(9) Uani 1 1 d . . . . .
H96 H 0.708558 0.270469 0.067394 0.040 Uiso 1 1 calc R U . . .
C106 C 0.5971(5) 0.17464(12) -0.00115(9) 0.0301(9) Uani 1 1 d . . . . .
C26 C 0.6636(5) 0.12483(12) 0.36989(10) 0.0342(9) Uani 1 1 d . . . . .
H26 H 0.650741 0.122947 0.390587 0.041 Uiso 1 1 calc R U . . .
C27 C 0.6127(5) 0.15774(12) 0.35530(9) 0.0307(9) Uani 1 1 d . . . . .
H27 H 0.564188 0.177822 0.366111 0.037 Uiso 1 1 calc R U . . .
C111 C 0.6531(5) 0.17254(12) 0.02722(9) 0.0323(9) Uani 1 1 d . . . . .
H111 H 0.677525 0.195589 0.037460 0.039 Uiso 1 1 calc R U . . .
C116 C 0.8895(6) -0.05093(12) 0.08735(9) 0.0359(10) Uani 1 1 d . . . . .
H11I H 0.776338 -0.054708 0.090282 0.043 Uiso 1 1 calc R U . . .
H11J H 0.944431 -0.073101 0.096253 0.043 Uiso 1 1 calc R U . . .
C89 C 1.0868(5) 0.34619(11) 0.18047(9) 0.0291(9) Uani 1 1 d . . . . .
H89A H 1.199883 0.344733 0.184550 0.035 Uiso 1 1 calc R U . . .
H89B H 1.070014 0.367131 0.166052 0.035 Uiso 1 1 calc R U . . .
C58 C 0.4580(5) 0.23376(12) 0.11534(8) 0.0307(9) Uani 1 1 d . . . . .
H58A H 0.470478 0.255451 0.101424 0.037 Uiso 1 1 calc R U . . .
H58B H 0.345528 0.230556 0.119402 0.037 Uiso 1 1 calc R U . . .
C119 C 0.8530(5) 0.06515(12) 0.13092(9) 0.0338(9) Uani 1 1 d . . . . .
H11K H 0.873504 0.043025 0.144075 0.041 Uiso 1 1 calc R U . . .
H11L H 0.738876 0.067440 0.128540 0.041 Uiso 1 1 calc R U . . .
C134 C 0.8529(5) 0.45807(14) 0.30891(11) 0.0413(11) Uani 1 1 d . . . . .
C99 C 0.6072(5) 0.31413(13) 0.00609(9) 0.0361(10) Uani 1 1 d . . . . .
H99 H 0.717446 0.314540 0.013120 0.043 Uiso 1 1 calc R U . . .
C47 C 0.4580(6) 0.53159(12) 0.23616(10) 0.0365(10) Uani 1 1 d . . . . .
H47A H 0.573115 0.531982 0.235114 0.044 Uiso 1 1 calc R U . . .
H47B H 0.417216 0.532497 0.215821 0.044 Uiso 1 1 calc R U . . .
C105 C 0.5696(5) 0.21190(13) -0.01735(9) 0.0365(10) Uani 1 1 d . . . . .
H10B H 0.616706 0.209992 -0.037169 0.044 Uiso 1 1 calc R U . . .
H10C H 0.456188 0.215628 -0.019903 0.044 Uiso 1 1 calc R U . . .
C50 C 0.4241(5) 0.41522(12) 0.19338(10) 0.0341(9) Uani 1 1 d . . . . .
C61 C 0.5861(5) 0.17212(11) 0.15213(9) 0.0292(8) Uani 1 1 d . . . . .
H61A H 0.699821 0.173640 0.148810 0.035 Uiso 1 1 calc R U . . .
H61B H 0.566422 0.150672 0.165965 0.035 Uiso 1 1 calc R U . . .
C46 C 0.4019(6) 0.56676(12) 0.25289(10) 0.0413(11) Uani 1 1 d . . . . .
H46A H 0.286925 0.568158 0.251904 0.050 Uiso 1 1 calc R U . . .
H46B H 0.444621 0.590282 0.243632 0.050 Uiso 1 1 calc R U . . .
C60 C 0.5053(5) 0.16342(12) 0.12292(9) 0.0357(10) Uani 1 1 d . . . . .
H60A H 0.551336 0.139958 0.114143 0.043 Uiso 1 1 calc R U . . .
H60B H 0.393491 0.158412 0.126505 0.043 Uiso 1 1 calc R U . . .
C59 C 0.5223(5) 0.19689(13) 0.10148(9) 0.0347(10) Uani 1 1 d . . . . .
H59A H 0.464793 0.191111 0.083133 0.042 Uiso 1 1 calc R U . . .
H59B H 0.633420 0.200505 0.096442 0.042 Uiso 1 1 calc R U . . .
C135 C 0.8699(6) 0.49693(15) 0.31519(12) 0.0489(12) Uani 1 1 d . . . . .
H135 H 0.865199 0.505304 0.335050 0.059 Uiso 1 1 calc R U . . .
C107 C 0.5579(5) 0.14026(14) -0.01511(9) 0.0397(10) Uani 1 1 d . . . . .
H107 H 0.514166 0.140856 -0.034291 0.048 Uiso 1 1 calc R U . . .
C139 C 0.8594(5) 0.44701(15) 0.27933(11) 0.0437(11) Uani 1 1 d . . . . .
H139 H 0.846972 0.420624 0.274398 0.052 Uiso 1 1 calc R U . . .
C28 C 0.7993(6) 0.05976(13) 0.37005(10) 0.0392(10) Uani 1 1 d . . . . .
H28A H 0.797933 0.037721 0.356259 0.047 Uiso 1 1 calc R U . . .
H28B H 0.909085 0.064952 0.375318 0.047 Uiso 1 1 calc R U . . .
C49 C 0.3667(6) 0.45087(13) 0.20939(10) 0.0399(10) Uani 1 1 d . . . . .
H49A H 0.370989 0.473156 0.195853 0.048 Uiso 1 1 calc R U . . .
H49B H 0.256746 0.447029 0.215197 0.048 Uiso 1 1 calc R U . . .
C108 C 0.5820(5) 0.10515(13) -0.00125(10) 0.0395(10) Uani 1 1 d . . . . .
H108 H 0.555483 0.082025 -0.011203 0.047 Uiso 1 1 calc R U . . .
C32 C 0.6965(6) -0.05923(12) 0.43988(11) 0.0441(12) Uani 1 1 d . . . . .
H32A H 0.727155 -0.083029 0.450356 0.053 Uiso 1 1 calc R U . . .
H32B H 0.581865 -0.059338 0.437604 0.053 Uiso 1 1 calc R U . . .
C30 C 0.7271(7) -0.02120(12) 0.39362(10) 0.0429(12) Uani 1 1 d . . . . .
H30A H 0.779346 -0.020596 0.374223 0.052 Uiso 1 1 calc R U . . .
H30B H 0.613314 -0.021218 0.390198 0.052 Uiso 1 1 calc R U . . .
C103 C 0.6919(5) 0.28975(14) -0.04352(10) 0.0407(11) Uani 1 1 d . . . . .
H10D H 0.803030 0.290414 -0.037766 0.049 Uiso 1 1 calc R U . . .
H10E H 0.677889 0.268707 -0.057951 0.049 Uiso 1 1 calc R U . . .
C104 C 0.5921(5) 0.28185(13) -0.01648(9) 0.0369(10) Uani 1 1 d . . . . .
H104 H 0.480825 0.280309 -0.022824 0.044 Uiso 1 1 calc R U . . .
C100 C 0.5717(6) 0.35351(14) -0.00775(10) 0.0438(11) Uani 1 1 d . . . . .
H10F H 0.459710 0.354823 -0.012750 0.053 Uiso 1 1 calc R U . . .
H10G H 0.593785 0.373976 0.006813 0.053 Uiso 1 1 calc R U . . .
C35 C 0.8976(6) 0.05066(13) 0.46943(13) 0.0452(12) Uani 1 1 d . . . . .
H35A H 0.971587 0.045706 0.453176 0.054 Uiso 1 1 calc R U . . .
H35B H 0.912191 0.030232 0.484357 0.054 Uiso 1 1 calc R U . . .
C31 C 0.7731(7) -0.05822(12) 0.40983(10) 0.0462(12) Uani 1 1 d . . . . .
H31A H 0.739925 -0.080890 0.398227 0.055 Uiso 1 1 calc R U . . .
H31B H 0.887629 -0.059276 0.412088 0.055 Uiso 1 1 calc R U . . .
C136 C 0.8936(6) 0.52366(17) 0.29320(16) 0.0617(16) Uani 1 1 d . . . . .
H136 H 0.904091 0.550129 0.298060 0.074 Uiso 1 1 calc R U . . .
C98 C 0.5201(5) 0.33093(15) 0.05658(10) 0.0443(12) Uani 1 1 d . . . . .
H98A H 0.437583 0.324486 0.070956 0.053 Uiso 1 1 calc R U . . .
H98B H 0.502833 0.357725 0.049944 0.053 Uiso 1 1 calc R U . . .
C140 C 0.8241(6) 0.43017(15) 0.33325(12) 0.0493(12) Uani 1 1 d . . . . .
H14C H 0.849395 0.442298 0.352110 0.074 Uiso 1 1 calc R U . . .
H14D H 0.889707 0.407388 0.330460 0.074 Uiso 1 1 calc R U . . .
H14E H 0.714338 0.422505 0.333174 0.074 Uiso 1 1 calc R U . . .
C128 C 0.2374(7) -0.0054(2) 0.43209(16) 0.0690(18) Uani 1 1 d . . . . .
H128 H 0.215455 -0.011424 0.412141 0.083 Uiso 1 1 calc R U . . .
C101 C 0.6678(6) 0.36089(15) -0.03545(11) 0.0491(13) Uani 1 1 d . . . . .
H10H H 0.779082 0.363283 -0.030111 0.059 Uiso 1 1 calc R U . . .
H10I H 0.634427 0.385409 -0.044568 0.059 Uiso 1 1 calc R U . . .
C132 C 0.3106(7) 0.0407(3) 0.46943(14) 0.075(2) Uani 1 1 d . . . . .
H132 H 0.334906 0.066094 0.475609 0.090 Uiso 1 1 calc R U . . .
C146 C -0.0973(7) 0.51844(18) 0.18136(14) 0.0627(15) Uani 1 1 d . . . . .
H146 H 0.002588 0.514397 0.189766 0.075 Uiso 1 1 calc R U . . .
C137 C 0.9020(6) 0.51232(17) 0.26457(15) 0.0602(15) Uani 1 1 d . . . . .
H137 H 0.920338 0.530704 0.249508 0.072 Uiso 1 1 calc R U . . .
C138 C 0.8832(6) 0.47311(17) 0.25745(12) 0.0537(13) Uani 1 1 d . . . . .
H138 H 0.887118 0.464944 0.237527 0.064 Uiso 1 1 calc R U . . .
C102 C 0.6475(6) 0.32792(15) -0.05765(10) 0.0475(13) Uani 1 1 d . . . . .
H10J H 0.537846 0.326887 -0.064305 0.057 Uiso 1 1 calc R U . . .
H10K H 0.714094 0.332630 -0.075038 0.057 Uiso 1 1 calc R U . . .
C142 C -0.3131(7) 0.49551(19) 0.15529(14) 0.0653(16) Uani 1 1 d . . . . .
H142 H -0.367647 0.474942 0.146168 0.078 Uiso 1 1 calc R U . . .
C127 C 0.2752(7) 0.0327(2) 0.43929(16) 0.0734(19) Uani 1 1 d . . . . .
C141 C -0.1716(8) 0.48813(19) 0.16785(14) 0.0658(16) Uani 1 1 d . . . . .
C144 C -0.3082(8) 0.56179(18) 0.16989(15) 0.0672(17) Uani 1 1 d . . . . .
H144 H -0.354478 0.586568 0.171018 0.081 Uiso 1 1 calc R U . . .
C143 C -0.3808(8) 0.5321(2) 0.15532(15) 0.0762(19) Uani 1 1 d . . . . .
H143 H -0.476305 0.536479 0.145334 0.091 Uiso 1 1 calc R U . . .
C131 C 0.3088(8) 0.0117(3) 0.48865(17) 0.085(2) Uani 1 1 d . . . . .
H131 H 0.335231 0.016942 0.508532 0.101 Uiso 1 1 calc R U . . .
C145 C -0.1634(9) 0.55432(19) 0.18304(16) 0.0753(19) Uani 1 1 d . . . . .
H145 H -0.110648 0.574328 0.193213 0.090 Uiso 1 1 calc R U . . .
C147 C -0.1020(11) 0.4493(2) 0.16649(17) 0.092(2) Uani 1 1 d . . . . .
H14F H -0.180207 0.430109 0.172066 0.138 Uiso 1 1 calc R U . . .
H14G H -0.013668 0.447877 0.180078 0.138 Uiso 1 1 calc R U . . .
H14H H -0.065988 0.444161 0.146428 0.138 Uiso 1 1 calc R U . . .
C129 C 0.2306(10) -0.0343(2) 0.4525(2) 0.102(3) Uani 1 1 d . . . . .
H129 H 0.199103 -0.059485 0.446860 0.122 Uiso 1 1 calc R U . . .
C130 C 0.2693(9) -0.0267(3) 0.4808(2) 0.109(3) Uani 1 1 d . . . . .
H130 H 0.269940 -0.046589 0.495118 0.131 Uiso 1 1 calc R U . . .
C133 C 0.2835(10) 0.0641(3) 0.4186(2) 0.105(3) Uani 1 1 d . . . . .
H13B H 0.389012 0.065757 0.410565 0.157 Uiso 1 1 calc R U . . .
H13C H 0.257793 0.088262 0.428677 0.157 Uiso 1 1 calc R U . . .
H13D H 0.209180 0.059724 0.402632 0.157 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N11 H11 0.8800 . ?
N11 C76 1.466(4) . ?
N11 C77 1.465(4) . ?
N1 H1 0.8800 . ?
N1 C1 1.479(4) . ?
N1 C42 1.458(5) . ?
N4 H4 0.8800 . ?
N4 C20 1.474(4) . ?
N4 C21 1.468(5) . ?
N10 H10 0.8800 . ?
N10 C71 1.460(5) . ?
N10 C70 1.457(5) . ?
N2 H2 0.8800 . ?
N2 C7 1.466(5) . ?
N2 C6 1.463(4) . ?
N9 H9 0.8800 . ?
N9 C63 1.469(5) . ?
N9 C62 1.461(5) . ?
N13 H13A 0.8800 . ?
N13 C126 1.457(5) . ?
N13 C85 1.470(5) . ?
N3 H3 0.8800 . ?
N3 C15 1.461(5) . ?
N3 C14 1.464(5) . ?
N12 H12 0.8800 . ?
N12 C43 1.478(5) . ?
N12 C84 1.452(5) . ?
N8 H8 0.8800 . ?
N8 C57 1.471(5) . ?
N8 C56 1.463(5) . ?
N5 H5 0.8800 . ?
N5 C29 1.461(5) . ?
N5 C28 1.446(6) . ?
N14 H14 0.8800 . ?
N14 C90 1.460(5) . ?
N14 C91 1.471(5) . ?
N6 H6 0.8800 . ?
N6 C34 1.476(5) . ?
N6 C35 1.441(6) . ?
N7 H7 0.8800 . ?
N7 C48 1.476(5) . ?
N7 C49 1.442(5) . ?
N18 H18 0.8800 . ?
N18 C118 1.455(5) . ?
N18 C119 1.449(5) . ?
C68 H68 0.9500 . ?
C68 C67 1.392(5) . ?
C68 C69 1.385(5) . ?
N16 H16 0.8800 . ?
N16 C105 1.457(6) . ?
N16 C104 1.465(5) . ?
N17 H17 0.8800 . ?
N17 C113 1.478(5) . ?
N17 C112 1.456(6) . ?
C10 H10A 0.9500 . ?
C10 C11 1.399(5) . ?
C10 C9 1.374(5) . ?
C11 C12 1.386(5) . ?
C11 C14 1.511(5) . ?
C67 C66 1.395(5) . ?
C67 C70 1.517(5) . ?
C9 H9A 0.9500 . ?
C9 C8 1.404(5) . ?
N15 H15A 0.8800 . ?
N15 C99 1.463(5) . ?
N15 C98 1.466(6) . ?
C43 H43 1.0000 . ?
C43 C44 1.516(5) . ?
C43 C48 1.534(6) . ?
C8 C7 1.497(5) . ?
C8 C13 1.390(5) . ?
C64 C69 1.396(5) . ?
C64 C63 1.508(5) . ?
C64 C65 1.397(5) . ?
C69 H69 0.9500 . ?
C79 H79 0.9500 . ?
C79 C80 1.395(5) . ?
C79 C78 1.387(5) . ?
C12 H12A 0.9500 . ?
C12 C13 1.389(6) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C80 H80 0.9500 . ?
C80 C81 1.392(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C76 H76 1.0000 . ?
C76 C71 1.530(5) . ?
C76 C75 1.525(5) . ?
C20 H20 1.0000 . ?
C20 C15 1.524(5) . ?
C20 C19 1.525(5) . ?
C13 H13 0.9500 . ?
C66 H66 0.9500 . ?
C66 C65 1.377(6) . ?
C1 H1A 1.0000 . ?
C1 C6 1.524(5) . ?
C1 C2 1.528(5) . ?
C39 C42 1.506(5) . ?
C39 C38 1.383(5) . ?
C39 C40 1.395(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.392(6) . ?
C23 C22 1.384(6) . ?
C71 H71 1.0000 . ?
C71 C72 1.531(5) . ?
C34 H34 1.0000 . ?
C34 C29 1.536(6) . ?
C34 C33 1.531(5) . ?
C122 H122 0.9500 . ?
C122 C121 1.388(6) . ?
C122 C123 1.388(6) . ?
C126 H12B 0.9900 . ?
C126 H12C 0.9900 . ?
C126 C123 1.507(5) . ?
C15 H15 1.0000 . ?
C15 C16 1.539(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(6) . ?
C78 C77 1.509(5) . ?
C78 C83 1.393(5) . ?
C82 H82 0.9500 . ?
C82 C81 1.385(6) . ?
C82 C83 1.383(5) . ?
C121 H121 0.9500 . ?
C121 C120 1.388(6) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C74 1.528(5) . ?
C6 H6A 1.0000 . ?
C6 C5 1.540(5) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C22 C21 1.506(5) . ?
C22 C27 1.394(6) . ?
C57 H57 1.0000 . ?
C57 C62 1.532(5) . ?
C57 C58 1.529(5) . ?
C113 H113 1.0000 . ?
C113 C114 1.527(5) . ?
C113 C118 1.531(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.538(5) . ?
C3 C4 1.530(6) . ?
C85 H85 1.0000 . ?
C85 C90 1.532(5) . ?
C85 C86 1.528(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.533(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C65 H65 0.9500 . ?
C81 C84 1.517(5) . ?
C83 H83 0.9500 . ?
C62 H62 1.0000 . ?
C62 C61 1.536(5) . ?
C124 H124 0.9500 . ?
C124 C125 1.393(5) . ?
C124 C123 1.394(6) . ?
C90 H90 1.0000 . ?
C90 C89 1.535(5) . ?
C125 H125 0.9500 . ?
C125 C120 1.380(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C4 1.530(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C18 1.522(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C53 1.509(5) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.535(5) . ?
C38 H38 0.9500 . ?
C38 C37 1.387(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.524(5) . ?
C37 H37 0.9500 . ?
C37 C36 1.385(6) . ?
C29 H29 1.0000 . ?
C29 C30 1.521(5) . ?
C53 C52 1.383(6) . ?
C53 C54 1.382(6) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C87 1.532(5) . ?
C25 C26 1.384(6) . ?
C25 C28 1.517(6) . ?
C110 H110 0.9500 . ?
C110 C109 1.373(6) . ?
C110 C111 1.394(6) . ?
C48 H48 1.0000 . ?
C48 C47 1.538(5) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C73 1.535(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.393(6) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C52 H52 0.9500 . ?
C52 C51 1.390(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C17 1.530(5) . ?
C92 C91 1.504(6) . ?
C92 C93 1.395(6) . ?
C92 C97 1.389(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C32 1.528(6) . ?
C114 H11A 0.9900 . ?
C114 H11B 0.9900 . ?
C114 C115 1.531(6) . ?
C41 H41 0.9500 . ?
C41 C36 1.393(6) . ?
C115 H11C 0.9900 . ?
C115 H11D 0.9900 . ?
C115 C116 1.528(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.529(6) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C36 C35 1.515(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.391(6) . ?
C51 H51 0.9500 . ?
C51 C50 1.381(6) . ?
C55 H55 0.9500 . ?
C55 C50 1.399(6) . ?
C117 H11E 0.9900 . ?
C117 H11F 0.9900 . ?
C117 C118 1.535(6) . ?
C117 C116 1.526(6) . ?
C93 H93 0.9500 . ?
C93 C94 1.382(7) . ?
C118 H118 1.0000 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C120 C119 1.509(5) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C89 1.524(6) . ?
C97 H97 0.9500 . ?
C97 C96 1.385(6) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C94 H94 0.9500 . ?
C94 C95 1.384(7) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.523(6) . ?
C109 C112 1.514(6) . ?
C109 C108 1.386(6) . ?
C95 C96 1.392(6) . ?
C95 C98 1.513(6) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C112 H11G 0.9900 . ?
C112 H11H 0.9900 . ?
C96 H96 0.9500 . ?
C106 C111 1.379(6) . ?
C106 C105 1.508(6) . ?
C106 C107 1.394(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.392(6) . ?
C27 H27 0.9500 . ?
C111 H111 0.9500 . ?
C116 H11I 0.9900 . ?
C116 H11J 0.9900 . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.531(6) . ?
C119 H11K 0.9900 . ?
C119 H11L 0.9900 . ?
C134 C135 1.388(7) . ?
C134 C139 1.400(7) . ?
C134 C140 1.492(7) . ?
C99 H99 1.0000 . ?
C99 C104 1.526(7) . ?
C99 C100 1.537(6) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C46 1.518(6) . ?
C105 H10B 0.9900 . ?
C105 H10C 0.9900 . ?
C50 C49 1.519(6) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C60 1.529(6) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C59 1.525(6) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C135 H135 0.9500 . ?
C135 C136 1.380(8) . ?
C107 H107 0.9500 . ?
C107 C108 1.389(7) . ?
C139 H139 0.9500 . ?
C139 C138 1.362(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C108 H108 0.9500 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C31 1.518(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.534(6) . ?
C103 H10D 0.9900 . ?
C103 H10E 0.9900 . ?
C103 C104 1.524(6) . ?
C103 C102 1.522(6) . ?
C104 H104 1.0000 . ?
C100 H10F 0.9900 . ?
C100 H10G 0.9900 . ?
C100 C101 1.528(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C136 H136 0.9500 . ?
C136 C137 1.363(9) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C140 H14C 0.9800 . ?
C140 H14D 0.9800 . ?
C140 H14E 0.9800 . ?
C128 H128 0.9500 . ?
C128 C127 1.402(10) . ?
C128 C129 1.369(11) . ?
C101 H10H 0.9900 . ?
C101 H10I 0.9900 . ?
C101 C102 1.537(8) . ?
C132 H132 0.9500 . ?
C132 C127 1.431(9) . ?
C132 C131 1.334(11) . ?
C146 H146 0.9500 . ?
C146 C141 1.376(9) . ?
C146 C145 1.372(9) . ?
C137 H137 0.9500 . ?
C137 C138 1.410(8) . ?
C138 H138 0.9500 . ?
C102 H10J 0.9900 . ?
C102 H10K 0.9900 . ?
C142 H142 0.9500 . ?
C142 C141 1.368(9) . ?
C142 C143 1.399(9) . ?
C127 C133 1.442(10) . ?
C141 C147 1.477(9) . ?
C144 H144 0.9500 . ?
C144 C143 1.375(9) . ?
C144 C145 1.404(10) . ?
C143 H143 0.9500 . ?
C131 H131 0.9500 . ?
C131 C130 1.421(12) . ?
C145 H145 0.9500 . ?
C147 H14F 0.9800 . ?
C147 H14G 0.9800 . ?
C147 H14H 0.9800 . ?
C129 H129 0.9500 . ?
C129 C130 1.357(12) . ?
C130 H130 0.9500 . ?
C133 H13B 0.9800 . ?
C133 H13C 0.9800 . ?
C133 H13D 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
C76 N11 H11 123.3 . . ?
C77 N11 H11 123.3 . . ?
C77 N11 C76 113.5(3) . . ?
C1 N1 H1 123.6 . . ?
C42 N1 H1 123.6 . . ?
C42 N1 C1 112.7(3) . . ?
C20 N4 H4 123.6 . . ?
C21 N4 H4 123.6 . . ?
C21 N4 C20 112.9(3) . . ?
C71 N10 H10 122.2 . . ?
C70 N10 H10 122.2 . . ?
C70 N10 C71 115.6(3) . . ?
C7 N2 H2 122.3 . . ?
C6 N2 H2 122.3 . . ?
C6 N2 C7 115.5(3) . . ?
C63 N9 H9 122.2 . . ?
C62 N9 H9 122.2 . . ?
C62 N9 C63 115.5(3) . . ?
C126 N13 H13A 123.9 . . ?
C126 N13 C85 112.2(3) . . ?
C85 N13 H13A 123.9 . . ?
C15 N3 H3 122.2 . . ?
C15 N3 C14 115.7(3) . . ?
C14 N3 H3 122.2 . . ?
C43 N12 H12 123.1 . . ?
C84 N12 H12 123.1 . . ?
C84 N12 C43 113.8(3) . . ?
C57 N8 H8 123.8 . . ?
C56 N8 H8 123.8 . . ?
C56 N8 C57 112.3(3) . . ?
C29 N5 H5 122.8 . . ?
C28 N5 H5 122.8 . . ?
C28 N5 C29 114.3(3) . . ?
C90 N14 H14 122.2 . . ?
C90 N14 C91 115.7(3) . . ?
C91 N14 H14 122.2 . . ?
C34 N6 H6 122.3 . . ?
C35 N6 H6 122.3 . . ?
C35 N6 C34 115.4(3) . . ?
C48 N7 H7 123.4 . . ?
C49 N7 H7 123.4 . . ?
C49 N7 C48 113.1(3) . . ?
C118 N18 H18 122.9 . . ?
C119 N18 H18 122.9 . . ?
C119 N18 C118 114.3(3) . . ?
C67 C68 H68 119.4 . . ?
C69 C68 H68 119.4 . . ?
C69 C68 C67 121.3(3) . . ?
C105 N16 H16 123.4 . . ?
C105 N16 C104 113.2(3) . . ?
C104 N16 H16 123.4 . . ?
C113 N17 H17 121.7 . . ?
C112 N17 H17 121.7 . . ?
C112 N17 C113 116.7(3) . . ?
C11 C10 H10A 119.4 . . ?
C9 C10 H10A 119.4 . . ?
C9 C10 C11 121.2(3) . . ?
C10 C11 C14 121.3(3) . . ?
C12 C11 C10 117.9(3) . . ?
C12 C11 C14 120.7(4) . . ?
C68 C67 C66 117.7(3) . . ?
C68 C67 C70 121.9(3) . . ?
C66 C67 C70 120.3(3) . . ?
C10 C9 H9A 119.4 . . ?
C10 C9 C8 121.2(3) . . ?
C8 C9 H9A 119.4 . . ?
C99 N15 H15A 122.0 . . ?
C99 N15 C98 116.0(4) . . ?
C98 N15 H15A 122.0 . . ?
N12 C43 H43 107.0 . . ?
N12 C43 C44 111.2(3) . . ?
N12 C43 C48 114.3(3) . . ?
C44 C43 H43 107.0 . . ?
C44 C43 C48 110.0(3) . . ?
C48 C43 H43 107.0 . . ?
C9 C8 C7 121.6(3) . . ?
C13 C8 C9 117.3(3) . . ?
C13 C8 C7 121.0(3) . . ?
C69 C64 C63 122.4(3) . . ?
C69 C64 C65 117.2(3) . . ?
C65 C64 C63 120.2(3) . . ?
C68 C69 C64 121.1(3) . . ?
C68 C69 H69 119.4 . . ?
C64 C69 H69 119.4 . . ?
C80 C79 H79 119.4 . . ?
C78 C79 H79 119.4 . . ?
C78 C79 C80 121.2(4) . . ?
C11 C12 H12A 119.6 . . ?
C11 C12 C13 120.9(4) . . ?
C13 C12 H12A 119.6 . . ?
N9 C63 C64 113.0(3) . . ?
N9 C63 H63A 109.0 . . ?
N9 C63 H63B 109.0 . . ?
C64 C63 H63A 109.0 . . ?
C64 C63 H63B 109.0 . . ?
H63A C63 H63B 107.8 . . ?
C79 C80 H80 119.7 . . ?
C81 C80 C79 120.5(4) . . ?
C81 C80 H80 119.7 . . ?
N2 C7 C8 113.3(3) . . ?
N2 C7 H7A 108.9 . . ?
N2 C7 H7B 108.9 . . ?
C8 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
N11 C76 H76 108.2 . . ?
N11 C76 C71 108.7(3) . . ?
N11 C76 C75 111.4(3) . . ?
C71 C76 H76 108.2 . . ?
C75 C76 H76 108.2 . . ?
C75 C76 C71 112.0(3) . . ?
N4 C20 H20 108.1 . . ?
N4 C20 C15 109.0(3) . . ?
N4 C20 C19 111.4(3) . . ?
C15 C20 H20 108.1 . . ?
C19 C20 H20 108.1 . . ?
C19 C20 C15 111.9(3) . . ?
C8 C13 H13 119.3 . . ?
C12 C13 C8 121.5(4) . . ?
C12 C13 H13 119.3 . . ?
C67 C66 H66 119.5 . . ?
C65 C66 C67 121.0(4) . . ?
C65 C66 H66 119.5 . . ?
N1 C1 H1A 108.4 . . ?
N1 C1 C6 109.2(3) . . ?
N1 C1 C2 110.7(3) . . ?
C6 C1 H1A 108.4 . . ?
C6 C1 C2 111.7(3) . . ?
C2 C1 H1A 108.4 . . ?
C38 C39 C42 120.1(3) . . ?
C38 C39 C40 118.0(4) . . ?
C40 C39 C42 121.9(3) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.2(4) . . ?
N10 C71 C76 107.4(3) . . ?
N10 C71 H71 108.3 . . ?
N10 C71 C72 114.3(3) . . ?
C76 C71 H71 108.3 . . ?
C76 C71 C72 110.2(3) . . ?
C72 C71 H71 108.3 . . ?
N6 C34 H34 106.8 . . ?
N6 C34 C29 110.3(3) . . ?
N6 C34 C33 114.6(3) . . ?
C29 C34 H34 106.8 . . ?
C33 C34 H34 106.8 . . ?
C33 C34 C29 111.1(3) . . ?
C121 C122 H122 119.6 . . ?
C123 C122 H122 119.6 . . ?
C123 C122 C121 120.8(4) . . ?
N13 C126 H12B 109.1 . . ?
N13 C126 H12C 109.1 . . ?
N13 C126 C123 112.4(3) . . ?
H12B C126 H12C 107.9 . . ?
C123 C126 H12B 109.1 . . ?
C123 C126 H12C 109.1 . . ?
N3 C15 C20 107.6(3) . . ?
N3 C15 H15 108.2 . . ?
N3 C15 C16 114.3(3) . . ?
C20 C15 H15 108.2 . . ?
C20 C15 C16 110.3(3) . . ?
C16 C15 H15 108.2 . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.8(4) . . ?
C25 C24 H24 119.6 . . ?
C79 C78 C77 121.1(3) . . ?
C79 C78 C83 117.7(3) . . ?
C83 C78 C77 121.2(3) . . ?
C81 C82 H82 119.5 . . ?
C83 C82 H82 119.5 . . ?
C83 C82 C81 121.1(4) . . ?
C122 C121 H121 119.4 . . ?
C120 C121 C122 121.2(4) . . ?
C120 C121 H121 119.4 . . ?
C76 C75 H75A 109.4 . . ?
C76 C75 H75B 109.4 . . ?
C76 C75 C74 111.0(3) . . ?
H75A C75 H75B 108.0 . . ?
C74 C75 H75A 109.4 . . ?
C74 C75 H75B 109.4 . . ?
N2 C6 C1 107.2(3) . . ?
N2 C6 H6A 108.1 . . ?
N2 C6 C5 114.1(3) . . ?
C1 C6 H6A 108.1 . . ?
C1 C6 C5 111.0(3) . . ?
C5 C6 H6A 108.1 . . ?
N11 C77 C78 111.8(3) . . ?
N11 C77 H77A 109.3 . . ?
N11 C77 H77B 109.3 . . ?
C78 C77 H77A 109.3 . . ?
C78 C77 H77B 109.3 . . ?
H77A C77 H77B 107.9 . . ?
N3 C14 C11 113.4(3) . . ?
N3 C14 H14A 108.9 . . ?
N3 C14 H14B 108.9 . . ?
C11 C14 H14A 108.9 . . ?
C11 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C23 C22 C21 121.1(4) . . ?
C23 C22 C27 117.9(4) . . ?
C27 C22 C21 121.0(4) . . ?
N8 C57 H57 108.3 . . ?
N8 C57 C62 109.0(3) . . ?
N8 C57 C58 111.0(3) . . ?
C62 C57 H57 108.3 . . ?
C58 C57 H57 108.3 . . ?
C58 C57 C62 111.8(3) . . ?
N17 C113 H113 106.4 . . ?
N17 C113 C114 113.8(3) . . ?
N17 C113 C118 112.5(3) . . ?
C114 C113 H113 106.4 . . ?
C114 C113 C118 110.8(3) . . ?
C118 C113 H113 106.4 . . ?
H3A C3 H3B 108.2 . . ?
C2 C3 H3A 109.8 . . ?
C2 C3 H3B 109.8 . . ?
C4 C3 H3A 109.8 . . ?
C4 C3 H3B 109.8 . . ?
C4 C3 C2 109.5(3) . . ?
N13 C85 H85 108.3 . . ?
N13 C85 C90 109.6(3) . . ?
N13 C85 C86 110.6(3) . . ?
C90 C85 H85 108.3 . . ?
C86 C85 H85 108.3 . . ?
C86 C85 C90 111.6(3) . . ?
C43 C44 H44A 109.4 . . ?
C43 C44 H44B 109.4 . . ?
C43 C44 C45 111.0(3) . . ?
H44A C44 H44B 108.0 . . ?
C45 C44 H44A 109.4 . . ?
C45 C44 H44B 109.4 . . ?
N4 C21 C22 110.7(3) . . ?
N4 C21 H21A 109.5 . . ?
N4 C21 H21B 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C64 C65 H65 119.2 . . ?
C66 C65 C64 121.7(3) . . ?
C66 C65 H65 119.2 . . ?
C80 C81 C84 122.0(4) . . ?
C82 C81 C80 118.2(4) . . ?
C82 C81 C84 119.8(4) . . ?
C78 C83 H83 119.4 . . ?
C82 C83 C78 121.2(4) . . ?
C82 C83 H83 119.4 . . ?
N9 C62 C57 107.0(3) . . ?
N9 C62 H62 108.5 . . ?
N9 C62 C61 114.2(3) . . ?
C57 C62 H62 108.5 . . ?
C57 C62 C61 110.0(3) . . ?
C61 C62 H62 108.5 . . ?
C125 C124 H124 119.7 . . ?
C125 C124 C123 120.6(4) . . ?
C123 C124 H124 119.7 . . ?
N14 C90 C85 107.3(3) . . ?
N14 C90 H90 108.3 . . ?
N14 C90 C89 114.3(3) . . ?
C85 C90 H90 108.3 . . ?
C85 C90 C89 110.3(3) . . ?
C89 C90 H90 108.3 . . ?
C124 C125 H125 119.4 . . ?
C120 C125 C124 121.1(4) . . ?
C120 C125 H125 119.4 . . ?
C122 C123 C126 120.2(4) . . ?
C122 C123 C124 118.1(4) . . ?
C124 C123 C126 121.7(4) . . ?
C1 C2 C3 110.6(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C6 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
C4 C5 C6 112.5(3) . . ?
C4 C5 H5A 109.1 . . ?
C4 C5 H5B 109.1 . . ?
C20 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C18 C19 C20 111.2(3) . . ?
C18 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
N1 C42 C39 113.2(3) . . ?
N1 C42 H42A 108.9 . . ?
N1 C42 H42B 108.9 . . ?
C39 C42 H42A 108.9 . . ?
C39 C42 H42B 108.9 . . ?
H42A C42 H42B 107.8 . . ?
N8 C56 H56A 109.2 . . ?
N8 C56 H56B 109.2 . . ?
N8 C56 C53 112.3(3) . . ?
H56A C56 H56B 107.9 . . ?
C53 C56 H56A 109.2 . . ?
C53 C56 H56B 109.2 . . ?
C71 C72 H72A 109.0 . . ?
C71 C72 H72B 109.0 . . ?
C71 C72 C73 113.1(3) . . ?
H72A C72 H72B 107.8 . . ?
C73 C72 H72A 109.0 . . ?
C73 C72 H72B 109.0 . . ?
C39 C38 H38 119.4 . . ?
C39 C38 C37 121.2(4) . . ?
C37 C38 H38 119.4 . . ?
C15 C16 H16A 109.1 . . ?
C15 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
C17 C16 C15 112.5(3) . . ?
C17 C16 H16A 109.1 . . ?
C17 C16 H16B 109.1 . . ?
C38 C37 H37 119.4 . . ?
C36 C37 C38 121.2(4) . . ?
C36 C37 H37 119.4 . . ?
N5 C29 C34 108.2(3) . . ?
N5 C29 H29 109.0 . . ?
N5 C29 C30 111.0(3) . . ?
C34 C29 H29 109.0 . . ?
C30 C29 C34 110.6(4) . . ?
C30 C29 H29 109.0 . . ?
C52 C53 C56 119.9(4) . . ?
C54 C53 C56 121.8(4) . . ?
C54 C53 C52 118.3(4) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 C87 110.8(3) . . ?
H86A C86 H86B 108.1 . . ?
C87 C86 H86A 109.5 . . ?
C87 C86 H86B 109.5 . . ?
C24 C25 C28 119.2(4) . . ?
C26 C25 C24 118.3(4) . . ?
C26 C25 C28 122.5(4) . . ?
C109 C110 H110 119.4 . . ?
C109 C110 C111 121.2(4) . . ?
C111 C110 H110 119.4 . . ?
N7 C48 C43 110.3(3) . . ?
N7 C48 H48 107.6 . . ?
N7 C48 C47 113.0(3) . . ?
C43 C48 H48 107.6 . . ?
C43 C48 C47 110.7(3) . . ?
C47 C48 H48 107.6 . . ?
C75 C74 H74A 109.8 . . ?
C75 C74 H74B 109.8 . . ?
C75 C74 C73 109.5(3) . . ?
H74A C74 H74B 108.2 . . ?
C73 C74 H74A 109.8 . . ?
C73 C74 H74B 109.8 . . ?
C39 C40 H40 119.6 . . ?
C41 C40 C39 120.7(4) . . ?
C41 C40 H40 119.6 . . ?
N10 C70 C67 113.4(3) . . ?
N10 C70 H70A 108.9 . . ?
N10 C70 H70B 108.9 . . ?
C67 C70 H70A 108.9 . . ?
C67 C70 H70B 108.9 . . ?
H70A C70 H70B 107.7 . . ?
C53 C52 H52 119.4 . . ?
C53 C52 C51 121.1(4) . . ?
C51 C52 H52 119.4 . . ?
C19 C18 H18A 109.8 . . ?
C19 C18 H18B 109.8 . . ?
C19 C18 C17 109.5(3) . . ?
H18A C18 H18B 108.2 . . ?
C17 C18 H18A 109.8 . . ?
C17 C18 H18B 109.8 . . ?
C93 C92 C91 121.2(4) . . ?
C97 C92 C91 121.2(4) . . ?
C97 C92 C93 117.6(4) . . ?
C34 C33 H33A 109.4 . . ?
C34 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C32 C33 C34 111.0(3) . . ?
C32 C33 H33A 109.4 . . ?
C32 C33 H33B 109.4 . . ?
C113 C114 H11A 109.4 . . ?
C113 C114 H11B 109.4 . . ?
C113 C114 C115 111.4(3) . . ?
H11A C114 H11B 108.0 . . ?
C115 C114 H11A 109.4 . . ?
C115 C114 H11B 109.4 . . ?
C40 C41 H41 119.6 . . ?
C40 C41 C36 120.9(4) . . ?
C36 C41 H41 119.6 . . ?
C114 C115 H11C 109.6 . . ?
C114 C115 H11D 109.6 . . ?
H11C C115 H11D 108.1 . . ?
C116 C115 C114 110.3(4) . . ?
C116 C115 H11C 109.6 . . ?
C116 C115 H11D 109.6 . . ?
C3 C4 C5 111.0(3) . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
C5 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C86 C87 H87A 109.6 . . ?
C86 C87 H87B 109.6 . . ?
H87A C87 H87B 108.2 . . ?
C88 C87 C86 110.1(3) . . ?
C88 C87 H87A 109.6 . . ?
C88 C87 H87B 109.6 . . ?
N14 C91 C92 113.2(3) . . ?
N14 C91 H91A 108.9 . . ?
N14 C91 H91B 108.9 . . ?
C92 C91 H91A 108.9 . . ?
C92 C91 H91B 108.9 . . ?
H91A C91 H91B 107.8 . . ?
C37 C36 C41 117.9(4) . . ?
C37 C36 C35 120.4(4) . . ?
C41 C36 C35 121.6(4) . . ?
C53 C54 H54 119.5 . . ?
C53 C54 C55 121.0(4) . . ?
C55 C54 H54 119.5 . . ?
C52 C51 H51 119.5 . . ?
C50 C51 C52 120.9(4) . . ?
C50 C51 H51 119.5 . . ?
C54 C55 H55 119.7 . . ?
C54 C55 C50 120.6(4) . . ?
C50 C55 H55 119.7 . . ?
H11E C117 H11F 107.8 . . ?
C118 C117 H11E 109.1 . . ?
C118 C117 H11F 109.1 . . ?
C116 C117 H11E 109.1 . . ?
C116 C117 H11F 109.1 . . ?
C116 C117 C118 112.6(3) . . ?
C92 C93 H93 119.3 . . ?
C94 C93 C92 121.3(4) . . ?
C94 C93 H93 119.3 . . ?
N18 C118 C113 109.7(3) . . ?
N18 C118 C117 112.3(3) . . ?
N18 C118 H118 108.3 . . ?
C113 C118 C117 109.8(3) . . ?
C113 C118 H118 108.3 . . ?
C117 C118 H118 108.3 . . ?
C16 C17 C18 110.8(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C121 C120 C119 118.7(4) . . ?
C125 C120 C121 118.2(4) . . ?
C125 C120 C119 123.0(4) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 108.1 . . ?
C89 C88 C87 110.6(3) . . ?
C89 C88 H88A 109.5 . . ?
C89 C88 H88B 109.5 . . ?
C92 C97 H97 119.5 . . ?
C96 C97 C92 121.1(4) . . ?
C96 C97 H97 119.5 . . ?
C72 C73 H73A 109.7 . . ?
C72 C73 H73B 109.7 . . ?
C74 C73 C72 109.9(3) . . ?
C74 C73 H73A 109.7 . . ?
C74 C73 H73B 109.7 . . ?
H73A C73 H73B 108.2 . . ?
C93 C94 H94 119.5 . . ?
C93 C94 C95 120.9(4) . . ?
C95 C94 H94 119.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 108.0 . . ?
C46 C45 C44 110.9(3) . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
C110 C109 C112 120.6(4) . . ?
C110 C109 C108 117.9(4) . . ?
C108 C109 C112 121.5(4) . . ?
C94 C95 C96 118.1(4) . . ?
C94 C95 C98 120.0(4) . . ?
C96 C95 C98 121.8(5) . . ?
N12 C84 C81 111.5(3) . . ?
N12 C84 H84A 109.3 . . ?
N12 C84 H84B 109.3 . . ?
C81 C84 H84A 109.3 . . ?
C81 C84 H84B 109.3 . . ?
H84A C84 H84B 108.0 . . ?
N17 C112 C109 110.1(4) . . ?
N17 C112 H11G 109.6 . . ?
N17 C112 H11H 109.6 . . ?
C109 C112 H11G 109.6 . . ?
C109 C112 H11H 109.6 . . ?
H11G C112 H11H 108.2 . . ?
C97 C96 C95 121.0(4) . . ?
C97 C96 H96 119.5 . . ?
C95 C96 H96 119.5 . . ?
C111 C106 C105 123.9(4) . . ?
C111 C106 C107 117.7(4) . . ?
C107 C106 C105 118.4(4) . . ?
C25 C26 H26 119.5 . . ?
C25 C26 C27 121.0(4) . . ?
C27 C26 H26 119.5 . . ?
C22 C27 H27 119.6 . . ?
C26 C27 C22 120.8(4) . . ?
C26 C27 H27 119.6 . . ?
C110 C111 H111 119.4 . . ?
C106 C111 C110 121.1(4) . . ?
C106 C111 H111 119.4 . . ?
C115 C116 H11I 109.5 . . ?
C115 C116 H11J 109.5 . . ?
C117 C116 C115 110.9(3) . . ?
C117 C116 H11I 109.5 . . ?
C117 C116 H11J 109.5 . . ?
H11I C116 H11J 108.1 . . ?
C90 C89 H89A 109.0 . . ?
C90 C89 H89B 109.0 . . ?
C88 C89 C90 113.1(3) . . ?
C88 C89 H89A 109.0 . . ?
C88 C89 H89B 109.0 . . ?
H89A C89 H89B 107.8 . . ?
C57 C58 H58A 109.6 . . ?
C57 C58 H58B 109.6 . . ?
C57 C58 C59 110.5(3) . . ?
H58A C58 H58B 108.1 . . ?
C59 C58 H58A 109.6 . . ?
C59 C58 H58B 109.6 . . ?
N18 C119 C120 113.5(3) . . ?
N18 C119 H11K 108.9 . . ?
N18 C119 H11L 108.9 . . ?
C120 C119 H11K 108.9 . . ?
C120 C119 H11L 108.9 . . ?
H11K C119 H11L 107.7 . . ?
C135 C134 C139 117.4(5) . . ?
C135 C134 C140 119.8(5) . . ?
C139 C134 C140 122.8(5) . . ?
N15 C99 H99 107.8 . . ?
N15 C99 C104 108.5(4) . . ?
N15 C99 C100 113.5(4) . . ?
C104 C99 H99 107.8 . . ?
C104 C99 C100 111.2(3) . . ?
C100 C99 H99 107.8 . . ?
C48 C47 H47A 109.3 . . ?
C48 C47 H47B 109.3 . . ?
H47A C47 H47B 107.9 . . ?
C46 C47 C48 111.7(4) . . ?
C46 C47 H47A 109.3 . . ?
C46 C47 H47B 109.3 . . ?
N16 C105 C106 113.5(3) . . ?
N16 C105 H10B 108.9 . . ?
N16 C105 H10C 108.9 . . ?
C106 C105 H10B 108.9 . . ?
C106 C105 H10C 108.9 . . ?
H10B C105 H10C 107.7 . . ?
C51 C50 C55 118.1(4) . . ?
C51 C50 C49 119.5(4) . . ?
C55 C50 C49 122.4(4) . . ?
C62 C61 H61A 109.0 . . ?
C62 C61 H61B 109.0 . . ?
H61A C61 H61B 107.8 . . ?
C60 C61 C62 112.9(3) . . ?
C60 C61 H61A 109.0 . . ?
C60 C61 H61B 109.0 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C47 C46 C45 110.8(4) . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
H46A C46 H46B 108.1 . . ?
C61 C60 H60A 109.4 . . ?
C61 C60 H60B 109.4 . . ?
H60A C60 H60B 108.0 . . ?
C59 C60 C61 111.2(3) . . ?
C59 C60 H60A 109.4 . . ?
C59 C60 H60B 109.4 . . ?
C58 C59 H59A 109.7 . . ?
C58 C59 H59B 109.7 . . ?
C60 C59 C58 109.9(3) . . ?
C60 C59 H59A 109.7 . . ?
C60 C59 H59B 109.7 . . ?
H59A C59 H59B 108.2 . . ?
C134 C135 H135 119.3 . . ?
C136 C135 C134 121.4(5) . . ?
C136 C135 H135 119.3 . . ?
C106 C107 H107 119.7 . . ?
C108 C107 C106 120.7(4) . . ?
C108 C107 H107 119.7 . . ?
C134 C139 H139 119.1 . . ?
C138 C139 C134 121.7(5) . . ?
C138 C139 H139 119.1 . . ?
N5 C28 C25 113.0(4) . . ?
N5 C28 H28A 109.0 . . ?
N5 C28 H28B 109.0 . . ?
C25 C28 H28A 109.0 . . ?
C25 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
N7 C49 C50 112.3(4) . . ?
N7 C49 H49A 109.1 . . ?
N7 C49 H49B 109.1 . . ?
C50 C49 H49A 109.1 . . ?
C50 C49 H49B 109.1 . . ?
H49A C49 H49B 107.9 . . ?
C109 C108 C107 121.2(4) . . ?
C109 C108 H108 119.4 . . ?
C107 C108 H108 119.4 . . ?
C33 C32 H32A 109.7 . . ?
C33 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
C31 C32 C33 109.8(4) . . ?
C31 C32 H32A 109.7 . . ?
C31 C32 H32B 109.7 . . ?
C29 C30 H30A 109.2 . . ?
C29 C30 H30B 109.2 . . ?
C29 C30 C31 111.9(4) . . ?
H30A C30 H30B 107.9 . . ?
C31 C30 H30A 109.2 . . ?
C31 C30 H30B 109.2 . . ?
H10D C103 H10E 108.1 . . ?
C104 C103 H10D 109.5 . . ?
C104 C103 H10E 109.5 . . ?
C102 C103 H10D 109.5 . . ?
C102 C103 H10E 109.5 . . ?
C102 C103 C104 110.9(4) . . ?
N16 C104 C99 108.7(3) . . ?
N16 C104 C103 111.7(4) . . ?
N16 C104 H104 108.3 . . ?
C99 C104 H104 108.3 . . ?
C103 C104 C99 111.3(4) . . ?
C103 C104 H104 108.3 . . ?
C99 C100 H10F 109.1 . . ?
C99 C100 H10G 109.1 . . ?
H10F C100 H10G 107.9 . . ?
C101 C100 C99 112.3(4) . . ?
C101 C100 H10F 109.1 . . ?
C101 C100 H10G 109.1 . . ?
N6 C35 C36 112.5(4) . . ?
N6 C35 H35A 109.1 . . ?
N6 C35 H35B 109.1 . . ?
C36 C35 H35A 109.1 . . ?
C36 C35 H35B 109.1 . . ?
H35A C35 H35B 107.8 . . ?
C32 C31 C30 109.9(4) . . ?
C32 C31 H31A 109.7 . . ?
C32 C31 H31B 109.7 . . ?
C30 C31 H31A 109.7 . . ?
C30 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
C135 C136 H136 119.8 . . ?
C137 C136 C135 120.4(5) . . ?
C137 C136 H136 119.8 . . ?
N15 C98 C95 112.3(4) . . ?
N15 C98 H98A 109.1 . . ?
N15 C98 H98B 109.1 . . ?
C95 C98 H98A 109.1 . . ?
C95 C98 H98B 109.1 . . ?
H98A C98 H98B 107.9 . . ?
C134 C140 H14C 109.5 . . ?
C134 C140 H14D 109.5 . . ?
C134 C140 H14E 109.5 . . ?
H14C C140 H14D 109.5 . . ?
H14C C140 H14E 109.5 . . ?
H14D C140 H14E 109.5 . . ?
C127 C128 H128 118.5 . . ?
C129 C128 H128 118.5 . . ?
C129 C128 C127 123.0(7) . . ?
C100 C101 H10H 109.5 . . ?
C100 C101 H10I 109.5 . . ?
C100 C101 C102 110.8(4) . . ?
H10H C101 H10I 108.1 . . ?
C102 C101 H10H 109.5 . . ?
C102 C101 H10I 109.5 . . ?
C127 C132 H132 120.7 . . ?
C131 C132 H132 120.7 . . ?
C131 C132 C127 118.6(8) . . ?
C141 C146 H146 119.0 . . ?
C145 C146 H146 119.0 . . ?
C145 C146 C141 121.9(6) . . ?
C136 C137 H137 120.2 . . ?
C136 C137 C138 119.6(5) . . ?
C138 C137 H137 120.2 . . ?
C139 C138 C137 119.5(5) . . ?
C139 C138 H138 120.2 . . ?
C137 C138 H138 120.2 . . ?
C103 C102 C101 110.1(4) . . ?
C103 C102 H10J 109.6 . . ?
C103 C102 H10K 109.6 . . ?
C101 C102 H10J 109.6 . . ?
C101 C102 H10K 109.6 . . ?
H10J C102 H10K 108.2 . . ?
C141 C142 H142 118.7 . . ?
C141 C142 C143 122.7(6) . . ?
C143 C142 H142 118.7 . . ?
C128 C127 C132 117.1(7) . . ?
C128 C127 C133 125.1(8) . . ?
C132 C127 C133 117.8(8) . . ?
C146 C141 C147 122.0(7) . . ?
C142 C141 C146 117.1(6) . . ?
C142 C141 C147 120.9(7) . . ?
C143 C144 H144 121.0 . . ?
C143 C144 C145 118.0(6) . . ?
C145 C144 H144 121.0 . . ?
C142 C143 H143 120.2 . . ?
C144 C143 C142 119.6(7) . . ?
C144 C143 H143 120.2 . . ?
C132 C131 H131 118.4 . . ?
C132 C131 C130 123.1(8) . . ?
C130 C131 H131 118.4 . . ?
C146 C145 C144 120.7(7) . . ?
C146 C145 H145 119.7 . . ?
C144 C145 H145 119.7 . . ?
C141 C147 H14F 109.5 . . ?
C141 C147 H14G 109.5 . . ?
C141 C147 H14H 109.5 . . ?
H14F C147 H14G 109.5 . . ?
H14F C147 H14H 109.5 . . ?
H14G C147 H14H 109.5 . . ?
C128 C129 H129 120.4 . . ?
C130 C129 C128 119.3(9) . . ?
C130 C129 H129 120.4 . . ?
C131 C130 H130 120.6 . . ?
C129 C130 C131 118.7(10) . . ?
C129 C130 H130 120.6 . . ?
C127 C133 H13B 109.5 . . ?
C127 C133 H13C 109.5 . . ?
C127 C133 H13D 109.5 . . ?
H13B C133 H13C 109.5 . . ?
H13B C133 H13D 109.5 . . ?
H13C C133 H13D 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
N11 C76 C71 N10 -58.4(3) . . . . ?
N11 C76 C71 C72 176.6(3) . . . . ?
N11 C76 C75 C74 -179.3(3) . . . . ?
N1 C1 C6 N2 -58.5(4) . . . . ?
N1 C1 C6 C5 176.3(3) . . . . ?
N1 C1 C2 C3 -179.7(3) . . . . ?
N4 C20 C15 N3 -57.7(3) . . . . ?
N4 C20 C15 C16 177.0(3) . . . . ?
N4 C20 C19 C18 -179.6(3) . . . . ?
N10 C71 C72 C73 -174.1(3) . . . . ?
N2 C6 C5 C4 -173.4(3) . . . . ?
N9 C62 C61 C60 -173.2(3) . . . . ?
N13 C126 C123 C122 -124.2(4) . . . . ?
N13 C126 C123 C124 55.8(5) . . . . ?
N13 C85 C90 N14 -58.3(4) . . . . ?
N13 C85 C90 C89 176.6(3) . . . . ?
N13 C85 C86 C87 -179.7(3) . . . . ?
N3 C15 C16 C17 -174.4(3) . . . . ?
N12 C43 C44 C45 174.4(3) . . . . ?
N12 C43 C48 N7 -51.7(4) . . . . ?
N12 C43 C48 C47 -177.5(3) . . . . ?
N8 C57 C62 N9 -57.8(4) . . . . ?
N8 C57 C62 C61 177.6(3) . . . . ?
N8 C57 C58 C59 179.7(3) . . . . ?
N8 C56 C53 C52 -127.4(4) . . . . ?
N8 C56 C53 C54 51.7(5) . . . . ?
N5 C29 C30 C31 -175.0(4) . . . . ?
N14 C90 C89 C88 -174.1(3) . . . . ?
N6 C34 C29 N5 -56.2(4) . . . . ?
N6 C34 C29 C30 -178.1(3) . . . . ?
N6 C34 C33 C32 178.0(4) . . . . ?
N7 C48 C47 C46 -179.9(4) . . . . ?
C68 C67 C66 C65 0.5(5) . . . . ?
C68 C67 C70 N10 -48.3(5) . . . . ?
N17 C113 C114 C115 174.2(3) . . . . ?
N17 C113 C118 N18 -51.6(4) . . . . ?
N17 C113 C118 C117 -175.5(3) . . . . ?
C10 C11 C12 C13 -0.8(5) . . . . ?
C10 C11 C14 N3 -51.1(5) . . . . ?
C10 C9 C8 C7 -175.5(3) . . . . ?
C10 C9 C8 C13 0.9(5) . . . . ?
C11 C10 C9 C8 -1.9(5) . . . . ?
C11 C12 C13 C8 -0.1(6) . . . . ?
C67 C68 C69 C64 -0.9(5) . . . . ?
C67 C66 C65 C64 0.1(6) . . . . ?
C9 C10 C11 C12 1.8(5) . . . . ?
C9 C10 C11 C14 -175.8(3) . . . . ?
C9 C8 C7 N2 -50.8(4) . . . . ?
C9 C8 C13 C12 0.1(5) . . . . ?
N15 C99 C104 N16 -57.1(4) . . . . ?
N15 C99 C104 C103 179.5(3) . . . . ?
N15 C99 C100 C101 -175.3(4) . . . . ?
C43 N12 C84 C81 -179.0(3) . . . . ?
C43 C44 C45 C46 57.8(5) . . . . ?
C43 C48 C47 C46 -55.7(5) . . . . ?
C69 C68 C67 C66 -0.1(5) . . . . ?
C69 C68 C67 C70 -176.6(3) . . . . ?
C69 C64 C63 N9 -52.7(5) . . . . ?
C69 C64 C65 C66 -1.1(5) . . . . ?
C79 C80 C81 C82 -1.0(6) . . . . ?
C79 C80 C81 C84 178.0(4) . . . . ?
C79 C78 C77 N11 -130.9(3) . . . . ?
C79 C78 C83 C82 0.1(6) . . . . ?
C12 C11 C14 N3 131.4(4) . . . . ?
C63 N9 C62 C57 175.2(3) . . . . ?
C63 N9 C62 C61 -62.8(4) . . . . ?
C63 C64 C69 C68 -174.1(3) . . . . ?
C63 C64 C65 C66 174.6(4) . . . . ?
C80 C79 C78 C77 -179.1(3) . . . . ?
C80 C79 C78 C83 0.5(5) . . . . ?
C80 C81 C84 N12 59.9(5) . . . . ?
C7 N2 C6 C1 175.6(3) . . . . ?
C7 N2 C6 C5 -61.1(4) . . . . ?
C7 C8 C13 C12 176.6(3) . . . . ?
C76 N11 C77 C78 -169.4(3) . . . . ?
C76 C71 C72 C73 -53.1(4) . . . . ?
C76 C75 C74 C73 59.1(4) . . . . ?
C20 N4 C21 C22 -172.5(3) . . . . ?
C20 C15 C16 C17 -53.1(4) . . . . ?
C20 C19 C18 C17 58.4(4) . . . . ?
C13 C8 C7 N2 132.9(4) . . . . ?
C66 C67 C70 N10 135.3(4) . . . . ?
C1 N1 C42 C39 -172.6(3) . . . . ?
C1 C6 C5 C4 -52.1(4) . . . . ?
C39 C38 C37 C36 -0.6(7) . . . . ?
C39 C40 C41 C36 -1.9(6) . . . . ?
C23 C24 C25 C26 1.4(6) . . . . ?
C23 C24 C25 C28 -175.4(4) . . . . ?
C23 C22 C21 N4 -124.5(4) . . . . ?
C23 C22 C27 C26 2.4(6) . . . . ?
C71 N10 C70 C67 -71.8(4) . . . . ?
C71 C76 C75 C74 -57.3(4) . . . . ?
C71 C72 C73 C74 56.1(4) . . . . ?
C34 N6 C35 C36 174.3(4) . . . . ?
C34 C29 C30 C31 -54.8(5) . . . . ?
C34 C33 C32 C31 58.8(5) . . . . ?
C122 C121 C120 C125 0.4(6) . . . . ?
C122 C121 C120 C119 -177.1(4) . . . . ?
C126 N13 C85 C90 150.4(3) . . . . ?
C126 N13 C85 C86 -86.2(4) . . . . ?
C15 N3 C14 C11 -71.2(4) . . . . ?
C15 C20 C19 C18 -57.2(4) . . . . ?
C15 C16 C17 C18 55.8(4) . . . . ?
C24 C23 C22 C21 177.5(4) . . . . ?
C24 C23 C22 C27 -2.0(6) . . . . ?
C24 C25 C26 C27 -1.0(7) . . . . ?
C24 C25 C28 N5 -150.2(4) . . . . ?
C78 C79 C80 C81 0.0(6) . . . . ?
C82 C81 C84 N12 -121.0(4) . . . . ?
C121 C122 C123 C126 178.4(3) . . . . ?
C121 C122 C123 C124 -1.6(6) . . . . ?
C121 C120 C119 N18 -160.0(4) . . . . ?
C75 C76 C71 N10 178.1(3) . . . . ?
C75 C76 C71 C72 53.1(4) . . . . ?
C75 C74 C73 C72 -57.8(4) . . . . ?
C6 N2 C7 C8 -69.5(4) . . . . ?
C6 C1 C2 C3 -57.7(4) . . . . ?
C6 C5 C4 C3 54.7(4) . . . . ?
C77 N11 C76 C71 151.5(3) . . . . ?
C77 N11 C76 C75 -84.6(4) . . . . ?
C77 C78 C83 C82 179.6(3) . . . . ?
C14 N3 C15 C20 176.6(3) . . . . ?
C14 N3 C15 C16 -60.6(4) . . . . ?
C14 C11 C12 C13 176.8(3) . . . . ?
C22 C23 C24 C25 0.1(6) . . . . ?
C57 N8 C56 C53 -171.1(3) . . . . ?
C57 C62 C61 C60 -52.8(4) . . . . ?
C57 C58 C59 C60 58.5(4) . . . . ?
C113 N17 C112 C109 177.9(3) . . . . ?
C113 C114 C115 C116 57.1(5) . . . . ?
C85 N13 C126 C123 -173.1(3) . . . . ?
C85 C90 C89 C88 -53.1(4) . . . . ?
C85 C86 C87 C88 58.4(4) . . . . ?
C44 C43 C48 N7 -177.7(3) . . . . ?
C44 C43 C48 C47 56.6(4) . . . . ?
C44 C45 C46 C47 -55.7(5) . . . . ?
C21 N4 C20 C15 150.3(3) . . . . ?
C21 N4 C20 C19 -85.6(4) . . . . ?
C21 C22 C27 C26 -177.1(4) . . . . ?
C65 C64 C69 C68 1.5(5) . . . . ?
C65 C64 C63 N9 131.8(4) . . . . ?
C81 C82 C83 C78 -1.2(6) . . . . ?
C83 C78 C77 N11 49.6(5) . . . . ?
C83 C82 C81 C80 1.6(6) . . . . ?
C83 C82 C81 C84 -177.5(4) . . . . ?
C62 N9 C63 C64 -72.6(4) . . . . ?
C62 C57 C58 C59 -58.3(4) . . . . ?
C62 C61 C60 C59 54.7(5) . . . . ?
C124 C125 C120 C121 -0.6(6) . . . . ?
C124 C125 C120 C119 176.9(4) . . . . ?
C90 N14 C91 C92 -68.8(5) . . . . ?
C90 C85 C86 C87 -57.4(4) . . . . ?
C125 C124 C123 C122 1.5(6) . . . . ?
C125 C124 C123 C126 -178.5(4) . . . . ?
C125 C120 C119 N18 22.6(6) . . . . ?
C123 C122 C121 C120 0.7(6) . . . . ?
C123 C124 C125 C120 -0.4(6) . . . . ?
C2 C1 C6 N2 178.7(3) . . . . ?
C2 C1 C6 C5 53.5(4) . . . . ?
C2 C3 C4 C5 -57.4(4) . . . . ?
C19 C20 C15 N3 178.6(3) . . . . ?
C19 C20 C15 C16 53.3(4) . . . . ?
C19 C18 C17 C16 -57.6(4) . . . . ?
C42 N1 C1 C6 152.2(3) . . . . ?
C42 N1 C1 C2 -84.4(4) . . . . ?
C42 C39 C38 C37 -178.2(4) . . . . ?
C42 C39 C40 C41 179.4(4) . . . . ?
C56 N8 C57 C62 151.0(3) . . . . ?
C56 N8 C57 C58 -85.5(4) . . . . ?
C56 C53 C52 C51 177.7(4) . . . . ?
C56 C53 C54 C55 -178.1(4) . . . . ?
C38 C39 C42 N1 -134.0(4) . . . . ?
C38 C39 C40 C41 1.0(6) . . . . ?
C38 C37 C36 C41 -0.3(6) . . . . ?
C38 C37 C36 C35 178.7(4) . . . . ?
C37 C36 C35 N6 98.4(5) . . . . ?
C29 N5 C28 C25 177.3(4) . . . . ?
C29 C34 C33 C32 -56.1(5) . . . . ?
C29 C30 C31 C32 57.8(6) . . . . ?
C53 C52 C51 C50 0.7(7) . . . . ?
C53 C54 C55 C50 0.2(7) . . . . ?
C86 C85 C90 N14 178.9(3) . . . . ?
C86 C85 C90 C89 53.8(4) . . . . ?
C86 C87 C88 C89 -56.8(4) . . . . ?
C25 C26 C27 C22 -0.9(7) . . . . ?
C110 C109 C112 N17 -73.1(5) . . . . ?
C110 C109 C108 C107 3.0(7) . . . . ?
C48 N7 C49 C50 179.5(4) . . . . ?
C48 C43 C44 C45 -57.9(4) . . . . ?
C48 C47 C46 C45 55.0(5) . . . . ?
C40 C39 C42 N1 47.7(5) . . . . ?
C40 C39 C38 C37 0.2(6) . . . . ?
C40 C41 C36 C37 1.5(6) . . . . ?
C40 C41 C36 C35 -177.5(4) . . . . ?
C70 N10 C71 C76 175.5(3) . . . . ?
C70 N10 C71 C72 -62.0(4) . . . . ?
C70 C67 C66 C65 177.0(3) . . . . ?
C52 C53 C54 C55 1.0(7) . . . . ?
C52 C51 C50 C55 0.4(7) . . . . ?
C52 C51 C50 C49 -177.4(4) . . . . ?
C92 C93 C94 C95 0.0(6) . . . . ?
C92 C97 C96 C95 -1.7(6) . . . . ?
C33 C34 C29 N5 175.5(3) . . . . ?
C33 C34 C29 C30 53.7(5) . . . . ?
C33 C32 C31 C30 -58.8(5) . . . . ?
C114 C113 C118 N18 179.8(3) . . . . ?
C114 C113 C118 C117 55.8(4) . . . . ?
C114 C115 C116 C117 -55.3(5) . . . . ?
C41 C36 C35 N6 -82.6(5) . . . . ?
C4 C3 C2 C1 59.0(4) . . . . ?
C87 C88 C89 C90 55.1(5) . . . . ?
C91 N14 C90 C85 176.3(3) . . . . ?
C91 N14 C90 C89 -61.1(4) . . . . ?
C91 C92 C93 C94 177.8(4) . . . . ?
C91 C92 C97 C96 -176.9(4) . . . . ?
C54 C53 C52 C51 -1.4(7) . . . . ?
C54 C55 C50 C51 -0.9(7) . . . . ?
C54 C55 C50 C49 176.9(4) . . . . ?
C51 C50 C49 N7 -147.1(4) . . . . ?
C55 C50 C49 N7 35.1(6) . . . . ?
C93 C92 C91 N14 123.4(4) . . . . ?
C93 C92 C97 C96 2.5(6) . . . . ?
C93 C94 C95 C96 0.9(6) . . . . ?
C93 C94 C95 C98 178.0(4) . . . . ?
C118 N18 C119 C120 178.4(3) . . . . ?
C118 C113 C114 C115 -57.8(5) . . . . ?
C118 C117 C116 C115 55.4(5) . . . . ?
C97 C92 C91 N14 -57.2(5) . . . . ?
C97 C92 C93 C94 -1.6(6) . . . . ?
C94 C95 C96 C97 0.0(6) . . . . ?
C94 C95 C98 N15 143.8(4) . . . . ?
C109 C110 C111 C106 1.6(7) . . . . ?
C84 N12 C43 C44 75.0(4) . . . . ?
C84 N12 C43 C48 -50.3(5) . . . . ?
C112 N17 C113 C114 63.7(5) . . . . ?
C112 N17 C113 C118 -63.4(5) . . . . ?
C112 C109 C108 C107 -175.5(4) . . . . ?
C96 C95 C98 N15 -39.2(5) . . . . ?
C106 C107 C108 C109 0.6(7) . . . . ?
C26 C25 C28 N5 33.1(6) . . . . ?
C27 C22 C21 N4 54.9(5) . . . . ?
C111 C110 C109 C112 174.5(4) . . . . ?
C111 C110 C109 C108 -4.1(6) . . . . ?
C111 C106 C105 N16 10.5(6) . . . . ?
C111 C106 C107 C108 -3.1(6) . . . . ?
C116 C117 C118 N18 -177.7(3) . . . . ?
C116 C117 C118 C113 -55.3(5) . . . . ?
C58 C57 C62 N9 179.1(3) . . . . ?
C58 C57 C62 C61 54.5(4) . . . . ?
C119 N18 C118 C113 161.9(4) . . . . ?
C119 N18 C118 C117 -75.7(4) . . . . ?
C134 C135 C136 C137 -0.5(8) . . . . ?
C134 C139 C138 C137 0.1(7) . . . . ?
C99 N15 C98 C95 -67.2(5) . . . . ?
C99 C100 C101 C102 54.1(5) . . . . ?
C105 N16 C104 C99 158.0(4) . . . . ?
C105 N16 C104 C103 -78.8(5) . . . . ?
C105 C106 C111 C110 179.3(4) . . . . ?
C105 C106 C107 C108 179.4(4) . . . . ?
C61 C60 C59 C58 -56.6(5) . . . . ?
C135 C134 C139 C138 0.7(7) . . . . ?
C135 C136 C137 C138 1.3(8) . . . . ?
C107 C106 C111 C110 2.0(6) . . . . ?
C107 C106 C105 N16 -172.2(4) . . . . ?
C139 C134 C135 C136 -0.5(7) . . . . ?
C28 N5 C29 C34 165.1(4) . . . . ?
C28 N5 C29 C30 -73.3(5) . . . . ?
C28 C25 C26 C27 175.7(4) . . . . ?
C49 N7 C48 C43 157.5(4) . . . . ?
C49 N7 C48 C47 -78.0(5) . . . . ?
C108 C109 C112 N17 105.4(5) . . . . ?
C104 N16 C105 C106 -173.6(3) . . . . ?
C104 C99 C100 C101 -52.6(5) . . . . ?
C104 C103 C102 C101 58.8(5) . . . . ?
C100 C99 C104 N16 177.5(3) . . . . ?
C100 C99 C104 C103 54.0(5) . . . . ?
C100 C101 C102 C103 -56.8(5) . . . . ?
C35 N6 C34 C29 -77.2(5) . . . . ?
C35 N6 C34 C33 49.1(5) . . . . ?
C136 C137 C138 C139 -1.0(8) . . . . ?
C98 N15 C99 C104 173.8(3) . . . . ?
C98 N15 C99 C100 -62.1(5) . . . . ?
C98 C95 C96 C97 -177.1(4) . . . . ?
C140 C134 C135 C136 -178.7(5) . . . . ?
C140 C134 C139 C138 178.9(5) . . . . ?
C128 C129 C130 C131 2.9(12) . . . . ?
C132 C131 C130 C129 -0.4(12) . . . . ?
C102 C103 C104 N16 -179.5(4) . . . . ?
C102 C103 C104 C99 -57.8(5) . . . . ?
C127 C128 C129 C130 -3.4(11) . . . . ?
C127 C132 C131 C130 -1.7(10) . . . . ?
C141 C146 C145 C144 -2.5(10) . . . . ?
C141 C142 C143 C144 -3.8(10) . . . . ?
C143 C142 C141 C146 1.2(9) . . . . ?
C143 C142 C141 C147 -178.0(6) . . . . ?
C143 C144 C145 C146 -0.1(10) . . . . ?
C131 C132 C127 C128 1.3(9) . . . . ?
C131 C132 C127 C133 -177.7(6) . . . . ?
C145 C146 C141 C142 1.9(9) . . . . ?
C145 C146 C141 C147 -178.8(6) . . . . ?
C145 C144 C143 C142 3.1(10) . . . . ?
C129 C128 C127 C132 1.2(9) . . . . ?
C129 C128 C127 C133 -179.9(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.130 -0.007 0.598 243.8 60.5 '1.2 C7H8'
2 -0.050 0.100 0.259 17.2 1.4 ?
3 -0.130 0.493 0.902 243.8 60.5 '1.2 C7H8'
4 0.050 0.600 0.241 17.2 1.4 ?
5 0.370 0.007 0.098 243.8 60.5 '1.2 C7H8'
6 0.630 0.507 0.402 243.8 60.5 '1.2 C7H8'
7 0.450 0.400 0.741 17.2 1.4 ?
8 0.550 0.900 0.759 17.2 1.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
