# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_1229ts
_database_code_depnum_ccdc_archive 'CCDC 1448495'
_audit_update_record             
;
2016-01-20 deposited with the CCDC.
2016-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C88 H18 F40 N8, 2(C16 H36 N), 2(C2 N)'
_chemical_formula_sum            'C124 H90 F40 N12'
_chemical_formula_weight         2508.07

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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.634(2)
_cell_length_b                   18.391(3)
_cell_length_c                   18.849(3)
_cell_angle_alpha                88.309(13)
_cell_angle_beta                 76.986(6)
_cell_angle_gamma                82.645(11)
_cell_volume                     5571.9(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    3645
_cell_measurement_theta_min      25.26
_cell_measurement_theta_max      68.25

_exptl_crystal_description       Prism
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_F_000             2556
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    1.192
_shelx_estimated_absorpt_T_min   0.900
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.958
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            72753
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         6.575
_diffrn_reflns_theta_max         68.433
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             19776
_reflns_number_gt                13683
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+14.3473P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19776
_refine_ls_number_parameters     1586
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0501
_refine_ls_wR_factor_ref         0.1238
_refine_ls_wR_factor_gt          0.1105
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2540(2) 0.69859(18) 0.29362(16) 0.0212(7) Uani 0.51(3) 1 d . . P A 1
C2 C 0.2530(2) 0.63813(19) 0.34615(17) 0.0270(8) Uani 0.51(3) 1 d . . P A 1
H148 H 0.2374 0.6420 0.3977 0.032 Uiso 0.51(3) 1 calc R U P A 1
C3 C 0.2784(2) 0.57610(19) 0.30709(17) 0.0251(8) Uani 0.51(3) 1 d . . P A 1
H149 H 0.2845 0.5276 0.3257 0.030 Uiso 0.51(3) 1 calc R U P A 1
C4 C 0.2949(2) 0.59774(18) 0.23062(17) 0.0206(7) Uani 0.51(3) 1 d . . P A 1
N1 N 0.27919(17) 0.67158(15) 0.22503(14) 0.0210(6) Uani 0.51(3) 1 d . . P A 1
C1A C 0.2540(2) 0.69859(18) 0.29362(16) 0.0212(7) Uani 0.49(3) 1 d . . P A 2
C2A C 0.2530(2) 0.63813(19) 0.34615(17) 0.0270(8) Uani 0.49(3) 1 d . . P A 2
H150 H 0.2374 0.6420 0.3977 0.032 Uiso 0.49(3) 1 calc R U P A 2
C3A C 0.2784(2) 0.57610(19) 0.30709(17) 0.0251(8) Uani 0.49(3) 1 d . . P A 2
H151 H 0.2845 0.5276 0.3257 0.030 Uiso 0.49(3) 1 calc R U P A 2
C4A C 0.2949(2) 0.59774(18) 0.23062(17) 0.0206(7) Uani 0.49(3) 1 d . . P A 2
N1A N 0.27919(17) 0.67158(15) 0.22503(14) 0.0210(6) Uani 0.49(3) 1 d . . P A 2
H164 H 0.2844 0.6972 0.1844 0.025 Uiso 0.49(3) 1 calc R U P A 2
C5 C 0.3224(2) 0.55641(18) 0.16608(17) 0.0207(7) Uani 1 1 d . . . . .
C6 C 0.3357(2) 0.48044(18) 0.15865(16) 0.0197(7) Uani 1 1 d . . . . .
C7 C 0.3579(2) 0.44316(19) 0.08863(17) 0.0234(8) Uani 1 1 d . . . . .
H7 H 0.3693 0.4654 0.0419 0.028 Uiso 1 1 calc R U . . .
C8 C 0.3589(2) 0.37115(19) 0.10297(17) 0.0226(7) Uani 1 1 d . . . . .
H8 H 0.3709 0.3323 0.0686 0.027 Uiso 1 1 calc R U . . .
C9 C 0.3380(2) 0.36453(18) 0.18250(16) 0.0193(7) Uani 1 1 d . . . . .
N2 N 0.32518(17) 0.43128(15) 0.21457(14) 0.0199(6) Uani 1 1 d . . . . .
C10 C 0.3323(2) 0.29690(18) 0.21919(16) 0.0193(7) Uani 1 1 d . . . . .
C11 C 0.3107(2) 0.28525(18) 0.29502(16) 0.0191(7) Uani 0.51(3) 1 d . . P A 1
C12 C 0.2726(2) 0.33481(19) 0.35560(17) 0.0210(7) Uani 0.51(3) 1 d . . P A 1
H152 H 0.2548 0.3858 0.3526 0.025 Uiso 0.51(3) 1 calc R U P A 1
C13 C 0.2677(2) 0.29406(19) 0.41703(17) 0.0213(7) Uani 0.51(3) 1 d . . P A 1
H153 H 0.2451 0.3105 0.4656 0.026 Uiso 0.51(3) 1 calc R U P A 1
C14 C 0.30412(19) 0.21987(18) 0.39360(16) 0.0193(7) Uani 0.51(3) 1 d . . P A 1
N3 N 0.32651(16) 0.21674(15) 0.31998(13) 0.0187(6) Uani 0.51(3) 1 d . . P A 1
H165 H 0.3474 0.1774 0.2934 0.022 Uiso 0.51(3) 1 calc R U P A 1
C11A C 0.3107(2) 0.28525(18) 0.29502(16) 0.0191(7) Uani 0.49(3) 1 d . . P A 2
C12A C 0.2726(2) 0.33481(19) 0.35560(17) 0.0210(7) Uani 0.49(3) 1 d . . P A 2
H154 H 0.2548 0.3858 0.3526 0.025 Uiso 0.49(3) 1 calc R U P A 2
C13A C 0.2677(2) 0.29406(19) 0.41703(17) 0.0213(7) Uani 0.49(3) 1 d . . P A 2
H155 H 0.2451 0.3105 0.4656 0.026 Uiso 0.49(3) 1 calc R U P A 2
C14A C 0.30412(19) 0.21987(18) 0.39360(16) 0.0193(7) Uani 0.49(3) 1 d . . P A 2
N3A N 0.32651(16) 0.21674(15) 0.31998(13) 0.0187(6) Uani 0.49(3) 1 d . . P A 2
C15 C 0.3178(2) 0.15519(18) 0.43365(16) 0.0195(7) Uani 1 1 d . . . . .
C16 C 0.3132(2) 0.14952(19) 0.50929(16) 0.0203(7) Uani 1 1 d . . . . .
C17 C 0.3200(2) 0.07964(19) 0.54730(17) 0.0220(7) Uani 1 1 d . . . . .
H17 H 0.3277 0.0322 0.5264 0.026 Uiso 1 1 calc R U . . .
C18 C 0.3134(2) 0.09547(18) 0.61742(17) 0.0215(7) Uani 1 1 d . . . . .
H18 H 0.3152 0.0615 0.6561 0.026 Uiso 1 1 calc R U . . .
C19 C 0.3028(2) 0.17514(18) 0.62258(17) 0.0201(7) Uani 1 1 d . . . . .
N4 N 0.30261(17) 0.20682(15) 0.55579(13) 0.0197(6) Uani 1 1 d . . . . .
C20 C 0.2932(2) 0.21312(18) 0.68771(16) 0.0190(7) Uani 1 1 d . . . . .
C21 C 0.2835(2) 0.28954(18) 0.69865(16) 0.0197(7) Uani 0.51(3) 1 d . . P A 1
C22 C 0.2958(2) 0.35112(19) 0.64807(17) 0.0217(7) Uani 0.51(3) 1 d . . P A 1
H156 H 0.3146 0.3485 0.5966 0.026 Uiso 0.51(3) 1 calc R U P A 1
C23 C 0.2752(2) 0.41225(19) 0.68898(17) 0.0230(7) Uani 0.51(3) 1 d . . P A 1
H157 H 0.2771 0.4613 0.6720 0.028 Uiso 0.51(3) 1 calc R U P A 1
C24 C 0.2492(2) 0.38874(18) 0.76446(17) 0.0205(7) Uani 0.51(3) 1 d . . P A 1
N5 N 0.25734(17) 0.31463(15) 0.76774(13) 0.0193(6) Uani 0.51(3) 1 d . . P A 1
C21A C 0.2835(2) 0.28954(18) 0.69865(16) 0.0197(7) Uani 0.49(3) 1 d . . P A 2
C22A C 0.2958(2) 0.35112(19) 0.64807(17) 0.0217(7) Uani 0.49(3) 1 d . . P A 2
H158 H 0.3146 0.3485 0.5966 0.026 Uiso 0.49(3) 1 calc R U P A 2
C23A C 0.2752(2) 0.41225(19) 0.68898(17) 0.0230(7) Uani 0.49(3) 1 d . . P A 2
H159 H 0.2771 0.4613 0.6720 0.028 Uiso 0.49(3) 1 calc R U P A 2
C24A C 0.2492(2) 0.38874(18) 0.76446(17) 0.0205(7) Uani 0.49(3) 1 d . . P A 2
N5A N 0.25734(17) 0.31463(15) 0.76774(13) 0.0193(6) Uani 0.49(3) 1 d . . P A 2
H166 H 0.2474 0.2878 0.8074 0.023 Uiso 0.49(3) 1 calc R U P A 2
C25 C 0.2182(2) 0.42877(18) 0.82928(16) 0.0200(7) Uani 1 1 d . . . . .
C26 C 0.1917(2) 0.50437(18) 0.83706(17) 0.0206(7) Uani 1 1 d . . . . .
C27 C 0.1657(2) 0.54199(19) 0.90688(17) 0.0239(8) Uani 1 1 d . . . . .
H27 H 0.1647 0.5207 0.9536 0.029 Uiso 1 1 calc R U . . .
C28 C 0.1434(2) 0.61249(19) 0.89240(17) 0.0225(7) Uani 1 1 d . . . . .
H28 H 0.1230 0.6510 0.9267 0.027 Uiso 1 1 calc R U . . .
C29 C 0.1567(2) 0.61821(18) 0.81342(16) 0.0193(7) Uani 1 1 d . . . . .
N6 N 0.18572(17) 0.55222(15) 0.78119(14) 0.0204(6) Uani 1 1 d . . . . .
C30 C 0.1409(2) 0.68415(18) 0.77662(17) 0.0209(7) Uani 1 1 d . . . . .
C31 C 0.1522(2) 0.69474(19) 0.70087(17) 0.0222(7) Uani 0.51(3) 1 d . . P A 1
C32 C 0.1790(2) 0.6427(2) 0.64043(18) 0.0264(8) Uani 0.51(3) 1 d . . P A 1
H160 H 0.1929 0.5912 0.6438 0.032 Uiso 0.51(3) 1 calc R U P A 1
C33 C 0.1800(2) 0.6825(2) 0.57862(17) 0.0267(8) Uani 0.51(3) 1 d . . P A 1
H161 H 0.1944 0.6644 0.5301 0.032 Uiso 0.51(3) 1 calc R U P A 1
C34 C 0.1544(2) 0.75864(19) 0.60161(17) 0.0218(7) Uani 0.51(3) 1 d . . P A 1
N7 N 0.13816(17) 0.76303(15) 0.67518(14) 0.0219(6) Uani 0.51(3) 1 d . . P A 1
H167 H 0.1215 0.8032 0.7014 0.026 Uiso 0.51(3) 1 calc R U P A 1
C31A C 0.1522(2) 0.69474(19) 0.70087(17) 0.0222(7) Uani 0.49(3) 1 d . . P A 2
C32A C 0.1790(2) 0.6427(2) 0.64043(18) 0.0264(8) Uani 0.49(3) 1 d . . P A 2
H162 H 0.1929 0.5912 0.6438 0.032 Uiso 0.49(3) 1 calc R U P A 2
C33A C 0.1800(2) 0.6825(2) 0.57862(17) 0.0267(8) Uani 0.49(3) 1 d . . P A 2
H163 H 0.1944 0.6644 0.5301 0.032 Uiso 0.49(3) 1 calc R U P A 2
C34A C 0.1544(2) 0.75864(19) 0.60161(17) 0.0218(7) Uani 0.49(3) 1 d . . P A 2
N7A N 0.13816(17) 0.76303(15) 0.67518(14) 0.0219(6) Uani 0.49(3) 1 d . . P A 2
C35 C 0.1459(2) 0.82381(18) 0.56135(16) 0.0198(7) Uani 1 1 d . . . . .
C36 C 0.1633(2) 0.83323(18) 0.48581(17) 0.0197(7) Uani 1 1 d . . . . .
C37 C 0.1596(2) 0.90444(19) 0.44967(17) 0.0225(7) Uani 1 1 d . . . . .
H37 H 0.1424 0.9511 0.4723 0.027 Uiso 1 1 calc R U . . .
C38 C 0.1851(2) 0.89092(18) 0.37839(17) 0.0218(7) Uani 1 1 d . . . . .
H38 H 0.1898 0.9262 0.3403 0.026 Uiso 1 1 calc R U . . .
C39 C 0.2041(2) 0.81175(18) 0.37037(16) 0.0197(7) Uani 1 1 d . . . . .
N8 N 0.19030(17) 0.77792(15) 0.43654(13) 0.0201(6) Uani 1 1 d . . . . .
C40 C 0.2346(2) 0.77493(18) 0.30339(16) 0.0200(7) Uani 1 1 d . . . . .
C41 C 0.3339(2) 0.60463(18) 0.09954(16) 0.0198(7) Uani 1 1 d . . . . .
C42 C 0.2667(2) 0.63204(19) 0.07141(17) 0.0222(7) Uani 1 1 d . . . . .
C43 C 0.2698(2) 0.68927(19) 0.02199(17) 0.0227(7) Uani 1 1 d . . . . .
C44 C 0.3423(2) 0.71914(18) -0.00146(17) 0.0225(7) Uani 1 1 d . . . . .
C45 C 0.4115(2) 0.69179(19) 0.02389(17) 0.0220(7) Uani 1 1 d . . . . .
C46 C 0.4059(2) 0.63528(19) 0.07392(17) 0.0213(7) Uani 1 1 d . . . . .
F1 F 0.19247(12) 0.60692(11) 0.09623(10) 0.0307(5) Uani 1 1 d . . . . .
F2 F 0.20095(12) 0.71729(12) -0.00042(11) 0.0332(5) Uani 1 1 d . . . . .
F3 F 0.34571(12) 0.77543(11) -0.04835(10) 0.0317(5) Uani 1 1 d . . . . .
F4 F 0.48269(12) 0.72118(11) 0.00233(10) 0.0306(5) Uani 1 1 d . . . . .
F5 F 0.47352(12) 0.61255(12) 0.10037(11) 0.0326(5) Uani 1 1 d . . . . .
C47 C 0.3527(2) 0.22837(18) 0.17454(16) 0.0198(7) Uani 1 1 d . . . . .
C48 C 0.2917(2) 0.18584(19) 0.16844(17) 0.0219(7) Uani 1 1 d . . . . .
C49 C 0.3089(2) 0.12127(18) 0.12927(17) 0.0220(7) Uani 1 1 d . . . . .
C50 C 0.3902(2) 0.09668(18) 0.09575(17) 0.0235(8) Uani 1 1 d . . . . .
C51 C 0.4530(2) 0.13694(19) 0.10172(17) 0.0237(8) Uani 1 1 d . . . . .
C52 C 0.4335(2) 0.20169(18) 0.14074(17) 0.0207(7) Uani 1 1 d . . . . .
F6 F 0.21207(11) 0.20768(11) 0.20189(10) 0.0260(4) Uani 1 1 d . . . . .
F7 F 0.24805(12) 0.08278(11) 0.12331(10) 0.0288(5) Uani 1 1 d . . . . .
F8 F 0.40825(13) 0.03403(11) 0.05856(11) 0.0347(5) Uani 1 1 d . . . . .
F9 F 0.53186(12) 0.11247(11) 0.07051(11) 0.0327(5) Uani 1 1 d . . . . .
F10 F 0.49635(12) 0.23834(11) 0.14751(10) 0.0264(4) Uani 1 1 d . . . . .
C53 C 0.3454(2) 0.08832(18) 0.38796(16) 0.0184(7) Uani 1 1 d . . . . .
C54 C 0.2979(2) 0.06658(18) 0.34247(17) 0.0201(7) Uani 1 1 d . . . . .
C55 C 0.3275(2) 0.01339(18) 0.29035(17) 0.0211(7) Uani 1 1 d . . . . .
C56 C 0.4071(2) -0.02231(19) 0.28364(17) 0.0243(8) Uani 1 1 d . . . . .
C57 C 0.4550(2) -0.00480(19) 0.32954(18) 0.0248(8) Uani 1 1 d . . . . .
C58 C 0.4240(2) 0.04989(19) 0.38063(17) 0.0215(7) Uani 1 1 d . . . . .
F11 F 0.21992(11) 0.09951(11) 0.34737(10) 0.0257(4) Uani 1 1 d . . . . .
F12 F 0.28063(12) -0.00426(11) 0.24586(10) 0.0272(4) Uani 1 1 d . . . . .
F13 F 0.43733(13) -0.07417(11) 0.23290(11) 0.0348(5) Uani 1 1 d . . . . .
F14 F 0.53224(12) -0.04034(11) 0.32342(11) 0.0343(5) Uani 1 1 d . . . . .
F15 F 0.47537(12) 0.06811(11) 0.42139(10) 0.0277(5) Uani 1 1 d . . . . .
C59 C 0.2899(2) 0.16930(18) 0.75666(16) 0.0196(7) Uani 1 1 d . . . . .
C60 C 0.2201(2) 0.13856(19) 0.79091(17) 0.0236(8) Uani 1 1 d . . . . .
C61 C 0.2147(2) 0.1025(2) 0.85718(18) 0.0266(8) Uani 1 1 d . . . . .
C62 C 0.2805(2) 0.0981(2) 0.89072(17) 0.0284(8) Uani 1 1 d . . . . .
C63 C 0.3553(2) 0.16303(19) 0.79166(17) 0.0224(7) Uani 1 1 d . . . . .
C64 C 0.3510(2) 0.12775(19) 0.85805(18) 0.0250(8) Uani 1 1 d . . . . .
F16 F 0.15357(12) 0.14506(11) 0.76061(10) 0.0291(5) Uani 1 1 d . . . . .
F17 F 0.14618(14) 0.07253(13) 0.88828(11) 0.0412(6) Uani 1 1 d . . . . .
F18 F 0.27634(14) 0.06339(12) 0.95459(11) 0.0409(6) Uani 1 1 d . . . . .
F19 F 0.41599(13) 0.12192(12) 0.88996(11) 0.0354(5) Uani 1 1 d . . . . .
F20 F 0.42455(12) 0.19271(11) 0.76174(10) 0.0302(5) Uani 1 1 d . . . . .
C65 C 0.2073(2) 0.38232(18) 0.89677(16) 0.0193(7) Uani 1 1 d . . . . .
C66 C 0.1293(2) 0.37495(18) 0.93943(17) 0.0211(7) Uani 1 1 d . . . . .
C67 C 0.1173(2) 0.3254(2) 0.99650(17) 0.0269(8) Uani 1 1 d . . . . .
C68 C 0.1844(2) 0.28177(19) 1.01189(17) 0.0265(8) Uani 1 1 d . . . . .
C69 C 0.2631(2) 0.28830(19) 0.97165(18) 0.0250(8) Uani 1 1 d . . . . .
C70 C 0.2738(2) 0.33846(19) 0.91546(17) 0.0219(7) Uani 1 1 d . . . . .
F21 F 0.06122(12) 0.41445(11) 0.92422(10) 0.0284(5) Uani 1 1 d . . . . .
F22 F 0.04044(13) 0.31934(13) 1.03604(11) 0.0372(5) Uani 1 1 d . . . . .
F23 F 0.17307(14) 0.23285(12) 1.06612(11) 0.0401(6) Uani 1 1 d . . . . .
F24 F 0.32847(13) 0.24549(11) 0.98696(10) 0.0331(5) Uani 1 1 d . . . . .
F25 F 0.35147(12) 0.34346(11) 0.87809(10) 0.0302(5) Uani 1 1 d . . . . .
C71 C 0.1109(2) 0.75285(18) 0.82098(16) 0.0205(7) Uani 1 1 d . . . . .
C72 C 0.1623(2) 0.78499(19) 0.85556(17) 0.0212(7) Uani 1 1 d . . . . .
C73 C 0.1372(2) 0.85014(19) 0.89397(17) 0.0241(8) Uani 1 1 d . . . . .
C74 C 0.0582(2) 0.88553(19) 0.89680(18) 0.0268(8) Uani 1 1 d . . . . .
C75 C 0.0055(2) 0.8555(2) 0.86299(18) 0.0263(8) Uani 1 1 d . . . . .
C76 C 0.0315(2) 0.78974(19) 0.82645(17) 0.0233(8) Uani 1 1 d . . . . .
F26 F 0.24066(11) 0.75288(11) 0.85119(10) 0.0277(4) Uani 1 1 d . . . . .
F27 F 0.18782(13) 0.87804(12) 0.92870(11) 0.0363(5) Uani 1 1 d . . . . .
F28 F 0.03297(14) 0.94832(11) 0.93375(11) 0.0366(5) Uani 1 1 d . . . . .
F29 F -0.07115(13) 0.88997(12) 0.86567(12) 0.0394(5) Uani 1 1 d . . . . .
F30 F -0.02223(12) 0.76164(11) 0.79501(11) 0.0324(5) Uani 1 1 d . . . . .
C77 C 0.1168(2) 0.89025(18) 0.60916(16) 0.0200(7) Uani 1 1 d . . . . .
C78 C 0.1700(2) 0.91892(19) 0.64398(17) 0.0214(7) Uani 1 1 d . . . . .
C79 C 0.1415(2) 0.96931(19) 0.69982(17) 0.0225(7) Uani 1 1 d . . . . .
C80 C 0.0582(2) 0.99256(19) 0.72155(17) 0.0236(8) Uani 1 1 d . . . . .
C81 C 0.0033(2) 0.96621(19) 0.68725(18) 0.0238(8) Uani 1 1 d . . . . .
C82 C 0.0336(2) 0.91613(19) 0.63125(18) 0.0230(7) Uani 1 1 d . . . . .
F31 F 0.25230(12) 0.89530(11) 0.62616(11) 0.0310(5) Uani 1 1 d . . . . .
F32 F 0.19558(13) 0.99331(11) 0.73415(11) 0.0333(5) Uani 1 1 d . . . . .
F33 F 0.03078(13) 1.04001(12) 0.77682(11) 0.0341(5) Uani 1 1 d . . . . .
F34 F -0.07852(12) 0.98749(12) 0.70891(12) 0.0366(5) Uani 1 1 d . . . . .
F35 F -0.02243(12) 0.88940(12) 0.60080(11) 0.0342(5) Uani 1 1 d . . . . .
C83 C 0.2487(2) 0.81962(18) 0.23471(16) 0.0198(7) Uani 1 1 d . . . . .
C84 C 0.1846(2) 0.85961(18) 0.20995(16) 0.0203(7) Uani 1 1 d . . . . .
C85 C 0.1965(2) 0.89855(18) 0.14513(17) 0.0225(7) Uani 1 1 d . . . . .
C86 C 0.2760(2) 0.89730(18) 0.10273(16) 0.0218(7) Uani 1 1 d . . . . .
C87 C 0.3416(2) 0.85830(19) 0.12546(17) 0.0220(7) Uani 1 1 d . . . . .
C88 C 0.3277(2) 0.82012(18) 0.19054(17) 0.0219(7) Uani 1 1 d . . . . .
F36 F 0.10581(11) 0.85967(11) 0.24902(10) 0.0263(4) Uani 1 1 d . . . . .
F37 F 0.13261(12) 0.93732(11) 0.12416(10) 0.0311(5) Uani 1 1 d . . . . .
F38 F 0.28860(13) 0.93381(11) 0.03960(10) 0.0306(5) Uani 1 1 d . . . . .
F39 F 0.41908(12) 0.85751(12) 0.08513(10) 0.0321(5) Uani 1 1 d . . . . .
F40 F 0.39406(12) 0.78362(11) 0.21072(10) 0.0275(4) Uani 1 1 d . . . . .
N9 N 0.01404(17) 0.35504(17) 0.69900(15) 0.0255(7) Uani 1 1 d . . . . .
C89 C -0.0614(2) 0.4111(2) 0.72449(19) 0.0273(8) Uani 1 1 d . . . . .
H89 H -0.1078 0.3852 0.7512 0.033 Uiso 1 1 calc R U . . .
H89A H -0.0783 0.4342 0.6811 0.033 Uiso 1 1 calc R U . . .
C90 C -0.0495(2) 0.4713(2) 0.7732(2) 0.0326(9) Uani 1 1 d . . . . .
H90 H -0.0521 0.4519 0.8231 0.039 Uiso 1 1 calc R U . . .
H90A H 0.0062 0.4871 0.7548 0.039 Uiso 1 1 calc R U . . .
C91 C -0.1152(3) 0.5365(2) 0.7755(2) 0.0406(10) Uani 1 1 d . . . . .
H91 H -0.1708 0.5196 0.7883 0.049 Uiso 1 1 calc R U . . .
H91A H -0.1084 0.5590 0.7264 0.049 Uiso 1 1 calc R U . . .
C92 C -0.1108(3) 0.5940(2) 0.8298(2) 0.0499(12) Uani 1 1 d . . . . .
H92 H -0.1545 0.6350 0.8291 0.075 Uiso 1 1 calc R U . . .
H92A H -0.1187 0.5725 0.8786 0.075 Uiso 1 1 calc R U . . .
H92B H -0.0563 0.6119 0.8167 0.075 Uiso 1 1 calc R U . . .
C93 C 0.0864(2) 0.3919(2) 0.65610(18) 0.0272(8) Uani 1 1 d . . . . .
H93 H 0.1320 0.3534 0.6349 0.033 Uiso 1 1 calc R U . . .
H93A H 0.1070 0.4209 0.6902 0.033 Uiso 1 1 calc R U . . .
C94 C 0.0666(2) 0.4422(2) 0.59509(19) 0.0296(8) Uani 1 1 d . . . . .
H94 H 0.0324 0.4878 0.6160 0.036 Uiso 1 1 calc R U . . .
H94A H 0.0344 0.4177 0.5668 0.036 Uiso 1 1 calc R U . . .
C95 C 0.1472(2) 0.4608(2) 0.54510(19) 0.0292(8) Uani 1 1 d . . . . .
H95 H 0.1776 0.4872 0.5735 0.035 Uiso 1 1 calc R U . . .
H95A H 0.1826 0.4146 0.5272 0.035 Uiso 1 1 calc R U . . .
C96 C 0.1330(2) 0.5071(2) 0.4808(2) 0.0374(9) Uani 1 1 d . . . . .
H96 H 0.1866 0.5172 0.4507 0.056 Uiso 1 1 calc R U . . .
H96A H 0.1040 0.4808 0.4517 0.056 Uiso 1 1 calc R U . . .
H96B H 0.0990 0.5534 0.4980 0.056 Uiso 1 1 calc R U . . .
C97 C -0.0099(2) 0.2991(2) 0.65246(18) 0.0272(8) Uani 1 1 d . . . . .
H97 H -0.0309 0.3253 0.6124 0.033 Uiso 1 1 calc R U . . .
H97A H -0.0563 0.2756 0.6826 0.033 Uiso 1 1 calc R U . . .
C98 C 0.0591(2) 0.2393(2) 0.61955(19) 0.0298(8) Uani 1 1 d . . . . .
H98 H 0.0876 0.2183 0.6577 0.036 Uiso 1 1 calc R U . . .
H98A H 0.1005 0.2605 0.5812 0.036 Uiso 1 1 calc R U . . .
C99 C 0.0240(2) 0.1788(2) 0.58694(19) 0.0320(9) Uani 1 1 d . . . . .
H99 H -0.0154 0.1561 0.6261 0.038 Uiso 1 1 calc R U . . .
H99A H -0.0074 0.2006 0.5511 0.038 Uiso 1 1 calc R U . . .
C100 C 0.0908(2) 0.1199(2) 0.5499(2) 0.0361(9) Uani 1 1 d . . . . .
H100 H 0.0650 0.0825 0.5299 0.054 Uiso 1 1 calc R U . . .
H101 H 0.1293 0.1417 0.5103 0.054 Uiso 1 1 calc R U . . .
H102 H 0.1213 0.0972 0.5854 0.054 Uiso 1 1 calc R U . . .
C101 C 0.0432(2) 0.3185(2) 0.76380(18) 0.0275(8) Uani 1 1 d . . . . .
H103 H 0.0991 0.2912 0.7459 0.033 Uiso 1 1 calc R U . . .
H104 H 0.0491 0.3574 0.7968 0.033 Uiso 1 1 calc R U . . .
C102 C -0.0126(2) 0.2664(2) 0.80755(18) 0.0296(8) Uani 1 1 d . . . . .
H105 H -0.0072 0.2205 0.7799 0.036 Uiso 1 1 calc R U . . .
H106 H -0.0713 0.2890 0.8165 0.036 Uiso 1 1 calc R U . . .
C103 C 0.0122(3) 0.2493(2) 0.88035(19) 0.0343(9) Uani 1 1 d . . . . .
H107 H 0.0736 0.2396 0.8715 0.041 Uiso 1 1 calc R U . . .
H108 H -0.0061 0.2929 0.9123 0.041 Uiso 1 1 calc R U . . .
C104 C -0.0251(3) 0.1838(2) 0.9192(2) 0.0439(11) Uani 1 1 d . . . . .
H109 H -0.0072 0.1755 0.9652 0.066 Uiso 1 1 calc R U . . .
H110 H -0.0859 0.1935 0.9292 0.066 Uiso 1 1 calc R U . . .
H111 H -0.0062 0.1402 0.8884 0.066 Uiso 1 1 calc R U . . .
N10 N 0.45085(17) 0.69875(16) 0.64162(15) 0.0265(7) Uani 1 1 d . . . . .
C105 C 0.4033(2) 0.6485(2) 0.69667(19) 0.0276(8) Uani 1 1 d . . . . .
H112 H 0.3945 0.6055 0.6703 0.033 Uiso 1 1 calc R U . . .
H113 H 0.3478 0.6751 0.7179 0.033 Uiso 1 1 calc R U . . .
C106 C 0.4440(2) 0.6210(2) 0.75882(19) 0.0298(8) Uani 1 1 d . . . . .
H114 H 0.4945 0.5863 0.7398 0.036 Uiso 1 1 calc R U . . .
H115 H 0.4608 0.6627 0.7816 0.036 Uiso 1 1 calc R U . . .
C107 C 0.3831(2) 0.5829(2) 0.8149(2) 0.0358(9) Uani 1 1 d . . . . .
H116 H 0.3626 0.5444 0.7906 0.043 Uiso 1 1 calc R U . . .
H117 H 0.3347 0.6189 0.8362 0.043 Uiso 1 1 calc R U . . .
C108 C 0.4215(3) 0.5484(2) 0.8756(2) 0.0440(11) Uani 1 1 d . . . . .
H118 H 0.3799 0.5245 0.9104 0.066 Uiso 1 1 calc R U . . .
H119 H 0.4687 0.5119 0.8550 0.066 Uiso 1 1 calc R U . . .
H120 H 0.4408 0.5865 0.9006 0.066 Uiso 1 1 calc R U . . .
C109 C 0.3994(2) 0.7178(2) 0.58527(18) 0.0274(8) Uani 1 1 d . . . . .
H121 H 0.3432 0.7398 0.6107 0.033 Uiso 1 1 calc R U . . .
H122 H 0.3932 0.6718 0.5623 0.033 Uiso 1 1 calc R U . . .
C110 C 0.4338(2) 0.7701(2) 0.52545(19) 0.0330(9) Uani 1 1 d . . . . .
H123 H 0.4251 0.8205 0.5452 0.040 Uiso 1 1 calc R U . . .
H124 H 0.4944 0.7558 0.5079 0.040 Uiso 1 1 calc R U . . .
C111 C 0.3913(3) 0.7686(2) 0.4626(2) 0.0419(10) Uani 1 1 d . . . . .
H125 H 0.3304 0.7768 0.4815 0.050 Uiso 1 1 calc R U . . .
H126 H 0.4054 0.7194 0.4398 0.050 Uiso 1 1 calc R U . . .
C112 C 0.4164(3) 0.8262(3) 0.4050(2) 0.0511(12) Uani 1 1 d . . . . .
H127 H 0.3872 0.8229 0.3657 0.077 Uiso 1 1 calc R U . . .
H128 H 0.4015 0.8751 0.4270 0.077 Uiso 1 1 calc R U . . .
H129 H 0.4765 0.8177 0.3852 0.077 Uiso 1 1 calc R U . . .
C113 C 0.5370(2) 0.6612(2) 0.60653(19) 0.0277(8) Uani 1 1 d . . . . .
H130 H 0.5692 0.6983 0.5784 0.033 Uiso 1 1 calc R U . . .
H131 H 0.5653 0.6432 0.6458 0.033 Uiso 1 1 calc R U . . .
C114 C 0.5400(2) 0.5973(2) 0.5562(2) 0.0297(8) Uani 1 1 d . . . . .
H132 H 0.5295 0.6161 0.5090 0.036 Uiso 1 1 calc R U . . .
H133 H 0.4962 0.5665 0.5781 0.036 Uiso 1 1 calc R U . . .
C115 C 0.6251(2) 0.5514(2) 0.5441(2) 0.0295(8) Uani 1 1 d . . . . .
H134 H 0.6683 0.5825 0.5213 0.035 Uiso 1 1 calc R U . . .
H135 H 0.6360 0.5346 0.5917 0.035 Uiso 1 1 calc R U . . .
C116 C 0.6315(2) 0.4854(2) 0.4960(2) 0.0360(9) Uani 1 1 d . . . . .
H136 H 0.6871 0.4579 0.4899 0.054 Uiso 1 1 calc R U . . .
H137 H 0.5896 0.4539 0.5187 0.054 Uiso 1 1 calc R U . . .
H138 H 0.6220 0.5019 0.4483 0.054 Uiso 1 1 calc R U . . .
C117 C 0.4650(2) 0.7667(2) 0.67777(19) 0.0278(8) Uani 1 1 d . . . . .
H139 H 0.5090 0.7528 0.7052 0.033 Uiso 1 1 calc R U . . .
H140 H 0.4866 0.8015 0.6392 0.033 Uiso 1 1 calc R U . . .
C118 C 0.3904(2) 0.8063(2) 0.7291(2) 0.0300(8) Uani 1 1 d . . . . .
H141 H 0.3765 0.7777 0.7745 0.036 Uiso 1 1 calc R U . . .
H142 H 0.3418 0.8119 0.7063 0.036 Uiso 1 1 calc R U . . .
C119 C 0.4109(2) 0.8819(2) 0.7463(2) 0.0355(9) Uani 1 1 d . . . . .
H143 H 0.4673 0.8765 0.7562 0.043 Uiso 1 1 calc R U . . .
H144 H 0.4115 0.9138 0.7029 0.043 Uiso 1 1 calc R U . . .
C120 C 0.3497(3) 0.9190(2) 0.8108(2) 0.0444(11) Uani 1 1 d . . . . .
H145 H 0.3660 0.9669 0.8190 0.067 Uiso 1 1 calc R U . . .
H146 H 0.2938 0.9258 0.8010 0.067 Uiso 1 1 calc R U . . .
H147 H 0.3497 0.8884 0.8543 0.067 Uiso 1 1 calc R U . . .
N11 N 0.5280(3) 0.5368(2) 0.3360(2) 0.0648(12) Uani 1 1 d . . . . .
C121 C 0.5115(2) 0.5903(2) 0.3076(2) 0.0371(9) Uani 1 1 d . . . . .
C122 C 0.4928(3) 0.6576(2) 0.2700(2) 0.0461(11) Uani 1 1 d . . . . .
N12 N -0.0284(3) 0.6658(2) 0.5338(2) 0.0623(12) Uani 1 1 d . . . . .
C123 C -0.0527(3) 0.6954(2) 0.5879(2) 0.0374(10) Uani 1 1 d . . . . .
C124 C -0.0827(3) 0.7342(2) 0.6564(2) 0.0428(10) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.354(4) . ?
C1 C40 1.408(5) . ?
C1 C2 1.466(5) . ?
C2 C3 1.345(5) . ?
C2 H148 0.9500 . ?
C3 C4 1.459(4) . ?
C3 H149 0.9500 . ?
C4 N1 1.355(4) . ?
C4 C5 1.408(5) . ?
C1A N1A 1.354(4) . ?
C1A C40 1.408(5) . ?
C1A C2A 1.466(5) . ?
C2A C3A 1.345(5) . ?
C2A H150 0.9500 . ?
C3A C4A 1.459(4) . ?
C3A H151 0.9500 . ?
C4A N1A 1.355(4) . ?
C4A C5 1.408(5) . ?
N1A H164 0.8800 . ?
C5 C6 1.393(5) . ?
C5 C41 1.505(4) . ?
C6 N2 1.364(4) . ?
C6 C7 1.455(4) . ?
C7 C8 1.342(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.466(4) . ?
C8 H8 0.9500 . ?
C9 N2 1.355(4) . ?
C9 C10 1.409(5) . ?
C10 C11A 1.410(4) . ?
C10 C11 1.410(4) . ?
C10 C47 1.495(5) . ?
C11 N3 1.347(4) . ?
C11 C12 1.457(5) . ?
C12 C13 1.353(4) . ?
C12 H152 0.9500 . ?
C13 C14 1.458(5) . ?
C13 H153 0.9500 . ?
C14 N3 1.354(4) . ?
C14 C15 1.411(4) . ?
N3 H165 0.8800 . ?
C11A N3A 1.347(4) . ?
C11A C12A 1.457(5) . ?
C12A C13A 1.353(4) . ?
C12A H154 0.9500 . ?
C13A C14A 1.458(5) . ?
C13A H155 0.9500 . ?
C14A N3A 1.354(4) . ?
C14A C15 1.411(4) . ?
C15 C16 1.412(4) . ?
C15 C53 1.485(5) . ?
C16 N4 1.359(4) . ?
C16 C17 1.457(5) . ?
C17 C18 1.339(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.457(5) . ?
C18 H18 0.9500 . ?
C19 N4 1.372(4) . ?
C19 C20 1.398(4) . ?
C20 C21A 1.410(5) . ?
C20 C21 1.410(5) . ?
C20 C59 1.503(4) . ?
C21 N5 1.352(4) . ?
C21 C22 1.463(5) . ?
C22 C23 1.345(5) . ?
C22 H156 0.9500 . ?
C23 C24 1.460(4) . ?
C23 H157 0.9500 . ?
C24 N5 1.353(4) . ?
C24 C25 1.404(5) . ?
C21A N5A 1.352(4) . ?
C21A C22A 1.463(5) . ?
C22A C23A 1.345(5) . ?
C22A H158 0.9500 . ?
C23A C24A 1.460(4) . ?
C23A H159 0.9500 . ?
C24A N5A 1.353(4) . ?
C24A C25 1.404(5) . ?
N5A H166 0.8800 . ?
C25 C26 1.405(5) . ?
C25 C65 1.501(4) . ?
C26 N6 1.365(4) . ?
C26 C27 1.455(5) . ?
C27 C28 1.340(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.458(4) . ?
C28 H28 0.9500 . ?
C29 N6 1.355(4) . ?
C29 C30 1.404(4) . ?
C30 C31A 1.409(4) . ?
C30 C31 1.409(4) . ?
C30 C71 1.502(5) . ?
C31 N7 1.344(4) . ?
C31 C32 1.462(5) . ?
C32 C33 1.355(5) . ?
C32 H160 0.9500 . ?
C33 C34 1.460(5) . ?
C33 H161 0.9500 . ?
C34 N7 1.354(4) . ?
C34 C35 1.408(5) . ?
N7 H167 0.8800 . ?
C31A N7A 1.344(4) . ?
C31A C32A 1.462(5) . ?
C32A C33A 1.355(5) . ?
C32A H162 0.9500 . ?
C33A C34A 1.460(5) . ?
C33A H163 0.9500 . ?
C34A N7A 1.354(4) . ?
C34A C35 1.408(5) . ?
C35 C36 1.398(4) . ?
C35 C77 1.502(5) . ?
C36 N8 1.360(4) . ?
C36 C37 1.459(5) . ?
C37 C38 1.335(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.455(5) . ?
C38 H38 0.9500 . ?
C39 N8 1.363(4) . ?
C39 C40 1.408(4) . ?
C40 C83 1.502(4) . ?
C41 C46 1.372(5) . ?
C41 C42 1.376(5) . ?
C42 F1 1.353(4) . ?
C42 C43 1.383(5) . ?
C43 F2 1.345(4) . ?
C43 C44 1.366(5) . ?
C44 F3 1.340(4) . ?
C44 C45 1.377(5) . ?
C45 F4 1.339(4) . ?
C45 C46 1.380(5) . ?
C46 F5 1.345(4) . ?
C47 C52 1.384(5) . ?
C47 C48 1.384(5) . ?
C48 F6 1.348(4) . ?
C48 C49 1.381(5) . ?
C49 F7 1.333(4) . ?
C49 C50 1.381(5) . ?
C50 F8 1.332(4) . ?
C50 C51 1.381(5) . ?
C51 F9 1.337(4) . ?
C51 C52 1.382(5) . ?
C52 F10 1.346(4) . ?
C53 C58 1.384(5) . ?
C53 C54 1.388(5) . ?
C54 F11 1.344(4) . ?
C54 C55 1.371(5) . ?
C55 F12 1.339(4) . ?
C55 C56 1.381(5) . ?
C56 F13 1.338(4) . ?
C56 C57 1.370(5) . ?
C57 F14 1.347(4) . ?
C57 C58 1.380(5) . ?
C58 F15 1.348(4) . ?
C59 C60 1.376(5) . ?
C59 C63 1.386(5) . ?
C60 F16 1.346(4) . ?
C60 C61 1.387(5) . ?
C61 F17 1.337(4) . ?
C61 C62 1.375(5) . ?
C62 F18 1.338(4) . ?
C62 C64 1.368(5) . ?
C63 F20 1.338(4) . ?
C63 C64 1.384(5) . ?
C64 F19 1.341(4) . ?
C65 C66 1.384(5) . ?
C65 C70 1.389(5) . ?
C66 F21 1.348(4) . ?
C66 C67 1.385(5) . ?
C67 F22 1.344(4) . ?
C67 C68 1.370(5) . ?
C68 F23 1.339(4) . ?
C68 C69 1.375(5) . ?
C69 F24 1.339(4) . ?
C69 C70 1.380(5) . ?
C70 F25 1.338(4) . ?
C71 C72 1.382(5) . ?
C71 C76 1.389(5) . ?
C72 F26 1.346(4) . ?
C72 C73 1.386(5) . ?
C73 F27 1.334(4) . ?
C73 C74 1.380(5) . ?
C74 F28 1.336(4) . ?
C74 C75 1.370(5) . ?
C75 F29 1.339(4) . ?
C75 C76 1.381(5) . ?
C76 F30 1.338(4) . ?
C77 C78 1.376(5) . ?
C77 C82 1.379(5) . ?
C78 F31 1.350(4) . ?
C78 C79 1.383(5) . ?
C79 F32 1.344(4) . ?
C79 C80 1.368(5) . ?
C80 F33 1.339(4) . ?
C80 C81 1.373(5) . ?
C81 F34 1.340(4) . ?
C81 C82 1.384(5) . ?
C82 F35 1.347(4) . ?
C83 C84 1.378(5) . ?
C83 C88 1.389(5) . ?
C84 F36 1.351(4) . ?
C84 C85 1.386(4) . ?
C85 F37 1.331(4) . ?
C85 C86 1.381(5) . ?
C86 F38 1.337(3) . ?
C86 C87 1.371(5) . ?
C87 F39 1.339(4) . ?
C87 C88 1.383(4) . ?
C88 F40 1.341(4) . ?
N9 C89 1.516(4) . ?
N9 C93 1.517(4) . ?
N9 C97 1.518(4) . ?
N9 C101 1.521(4) . ?
C89 C90 1.518(5) . ?
C89 H89 0.9900 . ?
C89 H89A 0.9900 . ?
C90 C91 1.510(5) . ?
C90 H90 0.9900 . ?
C90 H90A 0.9900 . ?
C91 C92 1.513(6) . ?
C91 H91 0.9900 . ?
C91 H91A 0.9900 . ?
C92 H92 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C93 C94 1.522(5) . ?
C93 H93 0.9900 . ?
C93 H93A 0.9900 . ?
C94 C95 1.526(5) . ?
C94 H94 0.9900 . ?
C94 H94A 0.9900 . ?
C95 C96 1.506(5) . ?
C95 H95 0.9900 . ?
C95 H95A 0.9900 . ?
C96 H96 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C97 C98 1.519(5) . ?
C97 H97 0.9900 . ?
C97 H97A 0.9900 . ?
C98 C99 1.525(5) . ?
C98 H98 0.9900 . ?
C98 H98A 0.9900 . ?
C99 C100 1.511(5) . ?
C99 H99 0.9900 . ?
C99 H99A 0.9900 . ?
C100 H100 0.9800 . ?
C100 H101 0.9800 . ?
C100 H102 0.9800 . ?
C101 C102 1.515(5) . ?
C101 H103 0.9900 . ?
C101 H104 0.9900 . ?
C102 C103 1.532(5) . ?
C102 H105 0.9900 . ?
C102 H106 0.9900 . ?
C103 C104 1.519(5) . ?
C103 H107 0.9900 . ?
C103 H108 0.9900 . ?
C104 H109 0.9800 . ?
C104 H110 0.9800 . ?
C104 H111 0.9800 . ?
N10 C117 1.510(5) . ?
N10 C109 1.515(4) . ?
N10 C113 1.521(4) . ?
N10 C105 1.522(4) . ?
C105 C106 1.524(5) . ?
C105 H112 0.9900 . ?
C105 H113 0.9900 . ?
C106 C107 1.513(5) . ?
C106 H114 0.9900 . ?
C106 H115 0.9900 . ?
C107 C108 1.518(5) . ?
C107 H116 0.9900 . ?
C107 H117 0.9900 . ?
C108 H118 0.9800 . ?
C108 H119 0.9800 . ?
C108 H120 0.9800 . ?
C109 C110 1.519(5) . ?
C109 H121 0.9900 . ?
C109 H122 0.9900 . ?
C110 C111 1.512(5) . ?
C110 H123 0.9900 . ?
C110 H124 0.9900 . ?
C111 C112 1.522(5) . ?
C111 H125 0.9900 . ?
C111 H126 0.9900 . ?
C112 H127 0.9800 . ?
C112 H128 0.9800 . ?
C112 H129 0.9800 . ?
C113 C114 1.519(5) . ?
C113 H130 0.9900 . ?
C113 H131 0.9900 . ?
C114 C115 1.525(5) . ?
C114 H132 0.9900 . ?
C114 H133 0.9900 . ?
C115 C116 1.514(5) . ?
C115 H134 0.9900 . ?
C115 H135 0.9900 . ?
C116 H136 0.9800 . ?
C116 H137 0.9800 . ?
C116 H138 0.9800 . ?
C117 C118 1.508(5) . ?
C117 H139 0.9900 . ?
C117 H140 0.9900 . ?
C118 C119 1.534(5) . ?
C118 H141 0.9900 . ?
C118 H142 0.9900 . ?
C119 C120 1.515(5) . ?
C119 H143 0.9900 . ?
C119 H144 0.9900 . ?
C120 H145 0.9800 . ?
C120 H146 0.9800 . ?
C120 H147 0.9800 . ?
N11 C121 1.139(5) . ?
C121 C122 1.442(6) . ?
N12 C123 1.135(5) . ?
C123 C124 1.450(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C40 118.8(3) . . ?
N1 C1 C2 109.6(3) . . ?
C40 C1 C2 131.5(3) . . ?
C3 C2 C1 106.6(3) . . ?
C3 C2 H148 126.7 . . ?
C1 C2 H148 126.7 . . ?
C2 C3 C4 106.6(3) . . ?
C2 C3 H149 126.7 . . ?
C4 C3 H149 126.7 . . ?
N1 C4 C5 118.3(3) . . ?
N1 C4 C3 109.9(3) . . ?
C5 C4 C3 131.8(3) . . ?
C1 N1 C4 107.2(3) . . ?
N1A C1A C40 118.8(3) . . ?
N1A C1A C2A 109.6(3) . . ?
C40 C1A C2A 131.5(3) . . ?
C3A C2A C1A 106.6(3) . . ?
C3A C2A H150 126.7 . . ?
C1A C2A H150 126.7 . . ?
C2A C3A C4A 106.6(3) . . ?
C2A C3A H151 126.7 . . ?
C4A C3A H151 126.7 . . ?
N1A C4A C5 118.3(3) . . ?
N1A C4A C3A 109.9(3) . . ?
C5 C4A C3A 131.8(3) . . ?
C1A N1A C4A 107.2(3) . . ?
C1A N1A H164 126.4 . . ?
C4A N1A H164 126.4 . . ?
C6 C5 C4 128.1(3) . . ?
C6 C5 C4A 128.1(3) . . ?
C6 C5 C41 120.1(3) . . ?
C4 C5 C41 111.8(3) . . ?
C4A C5 C41 111.8(3) . . ?
N2 C6 C5 125.4(3) . . ?
N2 C6 C7 111.0(3) . . ?
C5 C6 C7 123.5(3) . . ?
C8 C7 C6 106.6(3) . . ?
C8 C7 H7 126.7 . . ?
C6 C7 H7 126.7 . . ?
C7 C8 C9 106.1(3) . . ?
C7 C8 H8 127.0 . . ?
C9 C8 H8 127.0 . . ?
N2 C9 C10 125.7(3) . . ?
N2 C9 C8 111.0(3) . . ?
C10 C9 C8 123.3(3) . . ?
C9 N2 C6 105.4(3) . . ?
C9 C10 C11A 127.4(3) . . ?
C9 C10 C11 127.4(3) . . ?
C9 C10 C47 118.1(3) . . ?
C11A C10 C47 114.6(3) . . ?
C11 C10 C47 114.6(3) . . ?
N3 C11 C10 117.9(3) . . ?
N3 C11 C12 110.1(3) . . ?
C10 C11 C12 132.0(3) . . ?
C13 C12 C11 106.6(3) . . ?
C13 C12 H152 126.7 . . ?
C11 C12 H152 126.7 . . ?
C12 C13 C14 106.1(3) . . ?
C12 C13 H153 127.0 . . ?
C14 C13 H153 127.0 . . ?
N3 C14 C15 118.5(3) . . ?
N3 C14 C13 110.1(3) . . ?
C15 C14 C13 131.4(3) . . ?
C11 N3 C14 107.1(3) . . ?
C11 N3 H165 126.4 . . ?
C14 N3 H165 126.4 . . ?
N3A C11A C10 117.9(3) . . ?
N3A C11A C12A 110.1(3) . . ?
C10 C11A C12A 132.0(3) . . ?
C13A C12A C11A 106.6(3) . . ?
C13A C12A H154 126.7 . . ?
C11A C12A H154 126.7 . . ?
C12A C13A C14A 106.1(3) . . ?
C12A C13A H155 127.0 . . ?
C14A C13A H155 127.0 . . ?
N3A C14A C15 118.5(3) . . ?
N3A C14A C13A 110.1(3) . . ?
C15 C14A C13A 131.4(3) . . ?
C11A N3A C14A 107.1(3) . . ?
C14A C15 C16 127.0(3) . . ?
C14 C15 C16 127.0(3) . . ?
C14A C15 C53 113.9(3) . . ?
C14 C15 C53 113.9(3) . . ?
C16 C15 C53 119.0(3) . . ?
N4 C16 C15 125.5(3) . . ?
N4 C16 C17 111.3(3) . . ?
C15 C16 C17 123.2(3) . . ?
C18 C17 C16 106.5(3) . . ?
C18 C17 H17 126.7 . . ?
C16 C17 H17 126.7 . . ?
C17 C18 C19 106.4(3) . . ?
C17 C18 H18 126.8 . . ?
C19 C18 H18 126.8 . . ?
N4 C19 C20 125.4(3) . . ?
N4 C19 C18 111.0(3) . . ?
C20 C19 C18 123.6(3) . . ?
C16 N4 C19 104.8(3) . . ?
C19 C20 C21A 128.3(3) . . ?
C19 C20 C21 128.3(3) . . ?
C19 C20 C59 118.1(3) . . ?
C21A C20 C59 113.6(3) . . ?
C21 C20 C59 113.6(3) . . ?
N5 C21 C20 117.8(3) . . ?
N5 C21 C22 110.0(3) . . ?
C20 C21 C22 132.2(3) . . ?
C23 C22 C21 106.3(3) . . ?
C23 C22 H156 126.9 . . ?
C21 C22 H156 126.9 . . ?
C22 C23 C24 106.8(3) . . ?
C22 C23 H157 126.6 . . ?
C24 C23 H157 126.6 . . ?
N5 C24 C25 118.7(3) . . ?
N5 C24 C23 109.7(3) . . ?
C25 C24 C23 131.6(3) . . ?
C21 N5 C24 107.2(3) . . ?
N5A C21A C20 117.8(3) . . ?
N5A C21A C22A 110.0(3) . . ?
C20 C21A C22A 132.2(3) . . ?
C23A C22A C21A 106.3(3) . . ?
C23A C22A H158 126.9 . . ?
C21A C22A H158 126.9 . . ?
C22A C23A C24A 106.8(3) . . ?
C22A C23A H159 126.6 . . ?
C24A C23A H159 126.6 . . ?
N5A C24A C25 118.7(3) . . ?
N5A C24A C23A 109.7(3) . . ?
C25 C24A C23A 131.6(3) . . ?
C21A N5A C24A 107.2(3) . . ?
C21A N5A H166 126.4 . . ?
C24A N5A H166 126.4 . . ?
C24A C25 C26 127.9(3) . . ?
C24 C25 C26 127.9(3) . . ?
C24A C25 C65 114.0(3) . . ?
C24 C25 C65 114.0(3) . . ?
C26 C25 C65 118.0(3) . . ?
N6 C26 C25 125.3(3) . . ?
N6 C26 C27 110.8(3) . . ?
C25 C26 C27 123.9(3) . . ?
C28 C27 C26 106.5(3) . . ?
C28 C27 H27 126.7 . . ?
C26 C27 H27 126.7 . . ?
C27 C28 C29 106.2(3) . . ?
C27 C28 H28 126.9 . . ?
C29 C28 H28 126.9 . . ?
N6 C29 C30 125.2(3) . . ?
N6 C29 C28 111.2(3) . . ?
C30 C29 C28 123.5(3) . . ?
C29 N6 C26 105.2(3) . . ?
C29 C30 C31A 127.3(3) . . ?
C29 C30 C31 127.3(3) . . ?
C29 C30 C71 118.2(3) . . ?
C31A C30 C71 114.5(3) . . ?
C31 C30 C71 114.5(3) . . ?
N7 C31 C30 118.9(3) . . ?
N7 C31 C32 110.0(3) . . ?
C30 C31 C32 131.1(3) . . ?
C33 C32 C31 106.5(3) . . ?
C33 C32 H160 126.8 . . ?
C31 C32 H160 126.8 . . ?
C32 C33 C34 106.1(3) . . ?
C32 C33 H161 126.9 . . ?
C34 C33 H161 126.9 . . ?
N7 C34 C35 118.5(3) . . ?
N7 C34 C33 110.0(3) . . ?
C35 C34 C33 131.5(3) . . ?
C31 N7 C34 107.4(3) . . ?
C31 N7 H167 126.3 . . ?
C34 N7 H167 126.3 . . ?
N7A C31A C30 118.9(3) . . ?
N7A C31A C32A 110.0(3) . . ?
C30 C31A C32A 131.1(3) . . ?
C33A C32A C31A 106.5(3) . . ?
C33A C32A H162 126.8 . . ?
C31A C32A H162 126.8 . . ?
C32A C33A C34A 106.1(3) . . ?
C32A C33A H163 126.9 . . ?
C34A C33A H163 126.9 . . ?
N7A C34A C35 118.5(3) . . ?
N7A C34A C33A 110.0(3) . . ?
C35 C34A C33A 131.5(3) . . ?
C31A N7A C34A 107.4(3) . . ?
C36 C35 C34 128.7(3) . . ?
C36 C35 C34A 128.7(3) . . ?
C36 C35 C77 118.7(3) . . ?
C34 C35 C77 112.5(3) . . ?
C34A C35 C77 112.5(3) . . ?
N8 C36 C35 124.7(3) . . ?
N8 C36 C37 111.1(3) . . ?
C35 C36 C37 124.1(3) . . ?
C38 C37 C36 106.2(3) . . ?
C38 C37 H37 126.9 . . ?
C36 C37 H37 126.9 . . ?
C37 C38 C39 106.7(3) . . ?
C37 C38 H38 126.6 . . ?
C39 C38 H38 126.6 . . ?
N8 C39 C40 124.4(3) . . ?
N8 C39 C38 110.9(3) . . ?
C40 C39 C38 124.7(3) . . ?
C36 N8 C39 105.0(3) . . ?
C1A C40 C39 126.2(3) . . ?
C1 C40 C39 126.2(3) . . ?
C1A C40 C83 115.3(3) . . ?
C1 C40 C83 115.3(3) . . ?
C39 C40 C83 118.5(3) . . ?
C46 C41 C42 116.4(3) . . ?
C46 C41 C5 121.9(3) . . ?
C42 C41 C5 120.3(3) . . ?
F1 C42 C41 120.0(3) . . ?
F1 C42 C43 117.5(3) . . ?
C41 C42 C43 122.3(3) . . ?
F2 C43 C44 120.3(3) . . ?
F2 C43 C42 120.1(3) . . ?
C44 C43 C42 119.5(3) . . ?
F3 C44 C43 120.1(3) . . ?
F3 C44 C45 120.1(3) . . ?
C43 C44 C45 119.8(3) . . ?
F4 C45 C44 120.6(3) . . ?
F4 C45 C46 120.3(3) . . ?
C44 C45 C46 119.1(3) . . ?
F5 C46 C41 119.7(3) . . ?
F5 C46 C45 117.5(3) . . ?
C41 C46 C45 122.8(3) . . ?
C52 C47 C48 116.3(3) . . ?
C52 C47 C10 122.3(3) . . ?
C48 C47 C10 121.3(3) . . ?
F6 C48 C49 118.1(3) . . ?
F6 C48 C47 119.3(3) . . ?
C49 C48 C47 122.7(3) . . ?
F7 C49 C48 120.8(3) . . ?
F7 C49 C50 119.9(3) . . ?
C48 C49 C50 119.3(3) . . ?
F8 C50 C51 120.0(3) . . ?
F8 C50 C49 120.3(3) . . ?
C51 C50 C49 119.7(3) . . ?
F9 C51 C50 119.7(3) . . ?
F9 C51 C52 120.8(3) . . ?
C50 C51 C52 119.5(3) . . ?
F10 C52 C51 117.9(3) . . ?
F10 C52 C47 119.5(3) . . ?
C51 C52 C47 122.5(3) . . ?
C58 C53 C54 115.8(3) . . ?
C58 C53 C15 122.3(3) . . ?
C54 C53 C15 121.4(3) . . ?
F11 C54 C55 117.3(3) . . ?
F11 C54 C53 119.8(3) . . ?
C55 C54 C53 122.9(3) . . ?
F12 C55 C54 121.1(3) . . ?
F12 C55 C56 119.6(3) . . ?
C54 C55 C56 119.3(3) . . ?
F13 C56 C57 120.0(3) . . ?
F13 C56 C55 120.3(3) . . ?
C57 C56 C55 119.7(3) . . ?
F14 C57 C56 119.6(3) . . ?
F14 C57 C58 120.8(3) . . ?
C56 C57 C58 119.6(3) . . ?
F15 C58 C57 117.3(3) . . ?
F15 C58 C53 120.1(3) . . ?
C57 C58 C53 122.5(3) . . ?
C60 C59 C63 116.9(3) . . ?
C60 C59 C20 122.1(3) . . ?
C63 C59 C20 120.9(3) . . ?
F16 C60 C59 119.5(3) . . ?
F16 C60 C61 118.3(3) . . ?
C59 C60 C61 122.2(3) . . ?
F17 C61 C62 120.3(3) . . ?
F17 C61 C60 120.4(3) . . ?
C62 C61 C60 119.3(3) . . ?
F18 C62 C64 119.9(3) . . ?
F18 C62 C61 120.0(3) . . ?
C64 C62 C61 120.1(3) . . ?
F20 C63 C64 118.3(3) . . ?
F20 C63 C59 119.8(3) . . ?
C64 C63 C59 121.9(3) . . ?
F19 C64 C62 120.0(3) . . ?
F19 C64 C63 120.3(3) . . ?
C62 C64 C63 119.7(3) . . ?
C66 C65 C70 116.3(3) . . ?
C66 C65 C25 121.7(3) . . ?
C70 C65 C25 121.7(3) . . ?
F21 C66 C65 120.1(3) . . ?
F21 C66 C67 117.5(3) . . ?
C65 C66 C67 122.3(3) . . ?
F22 C67 C68 120.0(3) . . ?
F22 C67 C66 120.5(3) . . ?
C68 C67 C66 119.5(3) . . ?
F23 C68 C67 119.8(3) . . ?
F23 C68 C69 120.2(3) . . ?
C67 C68 C69 120.0(3) . . ?
F24 C69 C68 119.7(3) . . ?
F24 C69 C70 120.7(3) . . ?
C68 C69 C70 119.6(3) . . ?
F25 C70 C69 117.6(3) . . ?
F25 C70 C65 120.1(3) . . ?
C69 C70 C65 122.3(3) . . ?
C72 C71 C76 116.2(3) . . ?
C72 C71 C30 121.7(3) . . ?
C76 C71 C30 122.0(3) . . ?
F26 C72 C71 119.3(3) . . ?
F26 C72 C73 118.0(3) . . ?
C71 C72 C73 122.8(3) . . ?
F27 C73 C74 120.1(3) . . ?
F27 C73 C72 120.9(3) . . ?
C74 C73 C72 119.0(3) . . ?
F28 C74 C75 120.3(3) . . ?
F28 C74 C73 119.8(3) . . ?
C75 C74 C73 120.0(3) . . ?
F29 C75 C74 119.9(3) . . ?
F29 C75 C76 120.3(3) . . ?
C74 C75 C76 119.8(3) . . ?
F30 C76 C75 118.1(3) . . ?
F30 C76 C71 119.7(3) . . ?
C75 C76 C71 122.3(3) . . ?
C78 C77 C82 116.5(3) . . ?
C78 C77 C35 120.8(3) . . ?
C82 C77 C35 121.5(3) . . ?
F31 C78 C77 119.9(3) . . ?
F31 C78 C79 118.1(3) . . ?
C77 C78 C79 121.9(3) . . ?
F32 C79 C80 120.3(3) . . ?
F32 C79 C78 119.6(3) . . ?
C80 C79 C78 120.1(3) . . ?
F33 C80 C79 119.8(3) . . ?
F33 C80 C81 120.5(3) . . ?
C79 C80 C81 119.8(3) . . ?
F34 C81 C80 120.3(3) . . ?
F34 C81 C82 120.6(3) . . ?
C80 C81 C82 119.0(3) . . ?
F35 C82 C77 119.9(3) . . ?
F35 C82 C81 117.3(3) . . ?
C77 C82 C81 122.7(3) . . ?
C84 C83 C88 116.0(3) . . ?
C84 C83 C40 122.6(3) . . ?
C88 C83 C40 121.4(3) . . ?
F36 C84 C83 119.2(3) . . ?
F36 C84 C85 117.7(3) . . ?
C83 C84 C85 123.1(3) . . ?
F37 C85 C86 120.2(3) . . ?
F37 C85 C84 120.8(3) . . ?
C86 C85 C84 119.0(3) . . ?
F38 C86 C87 120.4(3) . . ?
F38 C86 C85 119.8(3) . . ?
C87 C86 C85 119.8(3) . . ?
F39 C87 C86 120.2(3) . . ?
F39 C87 C88 119.9(3) . . ?
C86 C87 C88 119.9(3) . . ?
F40 C88 C87 117.5(3) . . ?
F40 C88 C83 120.2(3) . . ?
C87 C88 C83 122.3(3) . . ?
C89 N9 C93 110.5(3) . . ?
C89 N9 C97 107.9(3) . . ?
C93 N9 C97 110.9(3) . . ?
C89 N9 C101 110.5(3) . . ?
C93 N9 C101 106.0(2) . . ?
C97 N9 C101 111.0(3) . . ?
N9 C89 C90 115.4(3) . . ?
N9 C89 H89 108.4 . . ?
C90 C89 H89 108.4 . . ?
N9 C89 H89A 108.4 . . ?
C90 C89 H89A 108.4 . . ?
H89 C89 H89A 107.5 . . ?
C91 C90 C89 111.4(3) . . ?
C91 C90 H90 109.4 . . ?
C89 C90 H90 109.4 . . ?
C91 C90 H90A 109.4 . . ?
C89 C90 H90A 109.4 . . ?
H90 C90 H90A 108.0 . . ?
C90 C91 C92 112.7(3) . . ?
C90 C91 H91 109.0 . . ?
C92 C91 H91 109.0 . . ?
C90 C91 H91A 109.0 . . ?
C92 C91 H91A 109.0 . . ?
H91 C91 H91A 107.8 . . ?
C91 C92 H92 109.5 . . ?
C91 C92 H92A 109.5 . . ?
H92 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
N9 C93 C94 115.1(3) . . ?
N9 C93 H93 108.5 . . ?
C94 C93 H93 108.5 . . ?
N9 C93 H93A 108.5 . . ?
C94 C93 H93A 108.5 . . ?
H93 C93 H93A 107.5 . . ?
C93 C94 C95 109.8(3) . . ?
C93 C94 H94 109.7 . . ?
C95 C94 H94 109.7 . . ?
C93 C94 H94A 109.7 . . ?
C95 C94 H94A 109.7 . . ?
H94 C94 H94A 108.2 . . ?
C96 C95 C94 113.1(3) . . ?
C96 C95 H95 109.0 . . ?
C94 C95 H95 109.0 . . ?
C96 C95 H95A 109.0 . . ?
C94 C95 H95A 109.0 . . ?
H95 C95 H95A 107.8 . . ?
C95 C96 H96 109.5 . . ?
C95 C96 H96A 109.5 . . ?
H96 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
N9 C97 C98 115.7(3) . . ?
N9 C97 H97 108.3 . . ?
C98 C97 H97 108.3 . . ?
N9 C97 H97A 108.3 . . ?
C98 C97 H97A 108.3 . . ?
H97 C97 H97A 107.4 . . ?
C97 C98 C99 110.7(3) . . ?
C97 C98 H98 109.5 . . ?
C99 C98 H98 109.5 . . ?
C97 C98 H98A 109.5 . . ?
C99 C98 H98A 109.5 . . ?
H98 C98 H98A 108.1 . . ?
C100 C99 C98 112.7(3) . . ?
C100 C99 H99 109.1 . . ?
C98 C99 H99 109.1 . . ?
C100 C99 H99A 109.1 . . ?
C98 C99 H99A 109.1 . . ?
H99 C99 H99A 107.8 . . ?
C99 C100 H100 109.5 . . ?
C99 C100 H101 109.5 . . ?
H100 C100 H101 109.5 . . ?
C99 C100 H102 109.5 . . ?
H100 C100 H102 109.5 . . ?
H101 C100 H102 109.5 . . ?
C102 C101 N9 115.8(3) . . ?
C102 C101 H103 108.3 . . ?
N9 C101 H103 108.3 . . ?
C102 C101 H104 108.3 . . ?
N9 C101 H104 108.3 . . ?
H103 C101 H104 107.4 . . ?
C101 C102 C103 109.6(3) . . ?
C101 C102 H105 109.7 . . ?
C103 C102 H105 109.7 . . ?
C101 C102 H106 109.7 . . ?
C103 C102 H106 109.7 . . ?
H105 C102 H106 108.2 . . ?
C104 C103 C102 113.0(3) . . ?
C104 C103 H107 109.0 . . ?
C102 C103 H107 109.0 . . ?
C104 C103 H108 109.0 . . ?
C102 C103 H108 109.0 . . ?
H107 C103 H108 107.8 . . ?
C103 C104 H109 109.5 . . ?
C103 C104 H110 109.5 . . ?
H109 C104 H110 109.5 . . ?
C103 C104 H111 109.5 . . ?
H109 C104 H111 109.5 . . ?
H110 C104 H111 109.5 . . ?
C117 N10 C109 111.4(3) . . ?
C117 N10 C113 105.7(3) . . ?
C109 N10 C113 111.0(3) . . ?
C117 N10 C105 111.3(3) . . ?
C109 N10 C105 106.5(3) . . ?
C113 N10 C105 111.1(3) . . ?
N10 C105 C106 116.1(3) . . ?
N10 C105 H112 108.3 . . ?
C106 C105 H112 108.3 . . ?
N10 C105 H113 108.3 . . ?
C106 C105 H113 108.3 . . ?
H112 C105 H113 107.4 . . ?
C107 C106 C105 109.4(3) . . ?
C107 C106 H114 109.8 . . ?
C105 C106 H114 109.8 . . ?
C107 C106 H115 109.8 . . ?
C105 C106 H115 109.8 . . ?
H114 C106 H115 108.2 . . ?
C106 C107 C108 112.5(3) . . ?
C106 C107 H116 109.1 . . ?
C108 C107 H116 109.1 . . ?
C106 C107 H117 109.1 . . ?
C108 C107 H117 109.1 . . ?
H116 C107 H117 107.8 . . ?
C107 C108 H118 109.5 . . ?
C107 C108 H119 109.5 . . ?
H118 C108 H119 109.5 . . ?
C107 C108 H120 109.5 . . ?
H118 C108 H120 109.5 . . ?
H119 C108 H120 109.5 . . ?
N10 C109 C110 115.8(3) . . ?
N10 C109 H121 108.3 . . ?
C110 C109 H121 108.3 . . ?
N10 C109 H122 108.3 . . ?
C110 C109 H122 108.3 . . ?
H121 C109 H122 107.4 . . ?
C111 C110 C109 110.6(3) . . ?
C111 C110 H123 109.5 . . ?
C109 C110 H123 109.5 . . ?
C111 C110 H124 109.5 . . ?
C109 C110 H124 109.5 . . ?
H123 C110 H124 108.1 . . ?
C110 C111 C112 112.8(4) . . ?
C110 C111 H125 109.0 . . ?
C112 C111 H125 109.0 . . ?
C110 C111 H126 109.0 . . ?
C112 C111 H126 109.0 . . ?
H125 C111 H126 107.8 . . ?
C111 C112 H127 109.5 . . ?
C111 C112 H128 109.5 . . ?
H127 C112 H128 109.5 . . ?
C111 C112 H129 109.5 . . ?
H127 C112 H129 109.5 . . ?
H128 C112 H129 109.5 . . ?
C114 C113 N10 116.2(3) . . ?
C114 C113 H130 108.2 . . ?
N10 C113 H130 108.2 . . ?
C114 C113 H131 108.2 . . ?
N10 C113 H131 108.2 . . ?
H130 C113 H131 107.4 . . ?
C113 C114 C115 109.9(3) . . ?
C113 C114 H132 109.7 . . ?
C115 C114 H132 109.7 . . ?
C113 C114 H133 109.7 . . ?
C115 C114 H133 109.7 . . ?
H132 C114 H133 108.2 . . ?
C116 C115 C114 112.7(3) . . ?
C116 C115 H134 109.1 . . ?
C114 C115 H134 109.1 . . ?
C116 C115 H135 109.1 . . ?
C114 C115 H135 109.1 . . ?
H134 C115 H135 107.8 . . ?
C115 C116 H136 109.5 . . ?
C115 C116 H137 109.5 . . ?
H136 C116 H137 109.5 . . ?
C115 C116 H138 109.5 . . ?
H136 C116 H138 109.5 . . ?
H137 C116 H138 109.5 . . ?
C118 C117 N10 116.3(3) . . ?
C118 C117 H139 108.2 . . ?
N10 C117 H139 108.2 . . ?
C118 C117 H140 108.2 . . ?
N10 C117 H140 108.2 . . ?
H139 C117 H140 107.4 . . ?
C117 C118 C119 108.8(3) . . ?
C117 C118 H141 109.9 . . ?
C119 C118 H141 109.9 . . ?
C117 C118 H142 109.9 . . ?
C119 C118 H142 109.9 . . ?
H141 C118 H142 108.3 . . ?
C120 C119 C118 113.4(3) . . ?
C120 C119 H143 108.9 . . ?
C118 C119 H143 108.9 . . ?
C120 C119 H144 108.9 . . ?
C118 C119 H144 108.9 . . ?
H143 C119 H144 107.7 . . ?
C119 C120 H145 109.5 . . ?
C119 C120 H146 109.5 . . ?
H145 C120 H146 109.5 . . ?
C119 C120 H147 109.5 . . ?
H145 C120 H147 109.5 . . ?
H146 C120 H147 109.5 . . ?
N11 C121 C122 178.3(5) . . ?
N12 C123 C124 179.0(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
N1 C1 C2 C3 0.4(4) . . . . ?
C40 C1 C2 C3 -179.2(4) . . . . ?
C1 C2 C3 C4 -0.2(4) . . . . ?
C2 C3 C4 N1 0.0(4) . . . . ?
C2 C3 C4 C5 -179.8(4) . . . . ?
C40 C1 N1 C4 179.2(3) . . . . ?
C2 C1 N1 C4 -0.4(4) . . . . ?
C5 C4 N1 C1 -179.9(3) . . . . ?
C3 C4 N1 C1 0.3(4) . . . . ?
N1A C1A C2A C3A 0.4(4) . . . . ?
C40 C1A C2A C3A -179.2(4) . . . . ?
C1A C2A C3A C4A -0.2(4) . . . . ?
C2A C3A C4A N1A 0.0(4) . . . . ?
C2A C3A C4A C5 -179.8(4) . . . . ?
C40 C1A N1A C4A 179.2(3) . . . . ?
C2A C1A N1A C4A -0.4(4) . . . . ?
C5 C4A N1A C1A -179.9(3) . . . . ?
C3A C4A N1A C1A 0.3(4) . . . . ?
N1 C4 C5 C6 -174.4(3) . . . . ?
C3 C4 C5 C6 5.4(6) . . . . ?
N1 C4 C5 C41 2.9(4) . . . . ?
C3 C4 C5 C41 -177.3(3) . . . . ?
N1A C4A C5 C6 -174.4(3) . . . . ?
C3A C4A C5 C6 5.4(6) . . . . ?
N1A C4A C5 C41 2.9(4) . . . . ?
C3A C4A C5 C41 -177.3(3) . . . . ?
C4 C5 C6 N2 -1.1(6) . . . . ?
C4A C5 C6 N2 -1.1(6) . . . . ?
C41 C5 C6 N2 -178.1(3) . . . . ?
C4 C5 C6 C7 174.7(3) . . . . ?
C4A C5 C6 C7 174.7(3) . . . . ?
C41 C5 C6 C7 -2.3(5) . . . . ?
N2 C6 C7 C8 1.2(4) . . . . ?
C5 C6 C7 C8 -175.2(3) . . . . ?
C6 C7 C8 C9 -0.5(4) . . . . ?
C7 C8 C9 N2 -0.3(4) . . . . ?
C7 C8 C9 C10 179.6(3) . . . . ?
C10 C9 N2 C6 -178.9(3) . . . . ?
C8 C9 N2 C6 1.0(4) . . . . ?
C5 C6 N2 C9 175.0(3) . . . . ?
C7 C6 N2 C9 -1.3(4) . . . . ?
N2 C9 C10 C11A 1.6(5) . . . . ?
C8 C9 C10 C11A -178.4(3) . . . . ?
N2 C9 C10 C11 1.6(5) . . . . ?
C8 C9 C10 C11 -178.4(3) . . . . ?
N2 C9 C10 C47 -177.0(3) . . . . ?
C8 C9 C10 C47 3.0(5) . . . . ?
C9 C10 C11 N3 -165.5(3) . . . . ?
C47 C10 C11 N3 13.1(4) . . . . ?
C9 C10 C11 C12 14.5(6) . . . . ?
C47 C10 C11 C12 -166.9(3) . . . . ?
N3 C11 C12 C13 1.0(4) . . . . ?
C10 C11 C12 C13 -179.0(3) . . . . ?
C11 C12 C13 C14 0.9(4) . . . . ?
C12 C13 C14 N3 -2.6(4) . . . . ?
C12 C13 C14 C15 178.1(3) . . . . ?
C10 C11 N3 C14 177.4(3) . . . . ?
C12 C11 N3 C14 -2.6(4) . . . . ?
C15 C14 N3 C11 -177.3(3) . . . . ?
C13 C14 N3 C11 3.2(4) . . . . ?
C9 C10 C11A N3A -165.5(3) . . . . ?
C47 C10 C11A N3A 13.1(4) . . . . ?
C9 C10 C11A C12A 14.5(6) . . . . ?
C47 C10 C11A C12A -166.9(3) . . . . ?
N3A C11A C12A C13A 1.0(4) . . . . ?
C10 C11A C12A C13A -179.0(3) . . . . ?
C11A C12A C13A C14A 0.9(4) . . . . ?
C12A C13A C14A N3A -2.6(4) . . . . ?
C12A C13A C14A C15 178.1(3) . . . . ?
C10 C11A N3A C14A 177.4(3) . . . . ?
C12A C11A N3A C14A -2.6(4) . . . . ?
C15 C14A N3A C11A -177.3(3) . . . . ?
C13A C14A N3A C11A 3.2(4) . . . . ?
N3A C14A C15 C16 167.6(3) . . . . ?
C13A C14A C15 C16 -13.2(6) . . . . ?
N3A C14A C15 C53 -7.9(4) . . . . ?
C13A C14A C15 C53 171.4(3) . . . . ?
N3 C14 C15 C16 167.6(3) . . . . ?
C13 C14 C15 C16 -13.2(6) . . . . ?
N3 C14 C15 C53 -7.9(4) . . . . ?
C13 C14 C15 C53 171.4(3) . . . . ?
C14A C15 C16 N4 -6.8(5) . . . . ?
C14 C15 C16 N4 -6.8(5) . . . . ?
C53 C15 C16 N4 168.4(3) . . . . ?
C14A C15 C16 C17 173.6(3) . . . . ?
C14 C15 C16 C17 173.6(3) . . . . ?
C53 C15 C16 C17 -11.2(5) . . . . ?
N4 C16 C17 C18 0.0(4) . . . . ?
C15 C16 C17 C18 179.7(3) . . . . ?
C16 C17 C18 C19 -0.3(4) . . . . ?
C17 C18 C19 N4 0.4(4) . . . . ?
C17 C18 C19 C20 179.7(3) . . . . ?
C15 C16 N4 C19 -179.4(3) . . . . ?
C17 C16 N4 C19 0.2(4) . . . . ?
C20 C19 N4 C16 -179.6(3) . . . . ?
C18 C19 N4 C16 -0.4(4) . . . . ?
N4 C19 C20 C21A -1.5(6) . . . . ?
C18 C19 C20 C21A 179.3(3) . . . . ?
N4 C19 C20 C21 -1.5(6) . . . . ?
C18 C19 C20 C21 179.3(3) . . . . ?
N4 C19 C20 C59 176.4(3) . . . . ?
C18 C19 C20 C59 -2.8(5) . . . . ?
C19 C20 C21 N5 165.9(3) . . . . ?
C59 C20 C21 N5 -12.1(4) . . . . ?
C19 C20 C21 C22 -13.5(6) . . . . ?
C59 C20 C21 C22 168.5(3) . . . . ?
N5 C21 C22 C23 -0.8(4) . . . . ?
C20 C21 C22 C23 178.6(3) . . . . ?
C21 C22 C23 C24 -0.7(4) . . . . ?
C22 C23 C24 N5 2.1(4) . . . . ?
C22 C23 C24 C25 -177.0(3) . . . . ?
C20 C21 N5 C24 -177.4(3) . . . . ?
C22 C21 N5 C24 2.1(4) . . . . ?
C25 C24 N5 C21 176.6(3) . . . . ?
C23 C24 N5 C21 -2.6(4) . . . . ?
C19 C20 C21A N5A 165.9(3) . . . . ?
C59 C20 C21A N5A -12.1(4) . . . . ?
C19 C20 C21A C22A -13.5(6) . . . . ?
C59 C20 C21A C22A 168.5(3) . . . . ?
N5A C21A C22A C23A -0.8(4) . . . . ?
C20 C21A C22A C23A 178.6(3) . . . . ?
C21A C22A C23A C24A -0.7(4) . . . . ?
C22A C23A C24A N5A 2.1(4) . . . . ?
C22A C23A C24A C25 -177.0(3) . . . . ?
C20 C21A N5A C24A -177.4(3) . . . . ?
C22A C21A N5A C24A 2.1(4) . . . . ?
C25 C24A N5A C21A 176.6(3) . . . . ?
C23A C24A N5A C21A -2.6(4) . . . . ?
N5A C24A C25 C26 -168.2(3) . . . . ?
C23A C24A C25 C26 10.8(6) . . . . ?
N5A C24A C25 C65 6.9(4) . . . . ?
C23A C24A C25 C65 -174.1(3) . . . . ?
N5 C24 C25 C26 -168.2(3) . . . . ?
C23 C24 C25 C26 10.8(6) . . . . ?
N5 C24 C25 C65 6.9(4) . . . . ?
C23 C24 C25 C65 -174.1(3) . . . . ?
C24A C25 C26 N6 5.2(6) . . . . ?
C24 C25 C26 N6 5.2(6) . . . . ?
C65 C25 C26 N6 -169.8(3) . . . . ?
C24A C25 C26 C27 -175.7(3) . . . . ?
C24 C25 C26 C27 -175.7(3) . . . . ?
C65 C25 C26 C27 9.4(5) . . . . ?
N6 C26 C27 C28 0.6(4) . . . . ?
C25 C26 C27 C28 -178.7(3) . . . . ?
C26 C27 C28 C29 -0.6(4) . . . . ?
C27 C28 C29 N6 0.5(4) . . . . ?
C27 C28 C29 C30 -179.6(3) . . . . ?
C30 C29 N6 C26 179.9(3) . . . . ?
C28 C29 N6 C26 -0.2(4) . . . . ?
C25 C26 N6 C29 179.0(3) . . . . ?
C27 C26 N6 C29 -0.2(4) . . . . ?
N6 C29 C30 C31A -0.3(6) . . . . ?
C28 C29 C30 C31A 179.7(3) . . . . ?
N6 C29 C30 C31 -0.3(6) . . . . ?
C28 C29 C30 C31 179.7(3) . . . . ?
N6 C29 C30 C71 -178.4(3) . . . . ?
C28 C29 C30 C71 1.7(5) . . . . ?
C29 C30 C31 N7 -176.2(3) . . . . ?
C71 C30 C31 N7 1.9(5) . . . . ?
C29 C30 C31 C32 2.9(6) . . . . ?
C71 C30 C31 C32 -179.0(3) . . . . ?
N7 C31 C32 C33 -0.1(4) . . . . ?
C30 C31 C32 C33 -179.3(4) . . . . ?
C31 C32 C33 C34 0.4(4) . . . . ?
C32 C33 C34 N7 -0.5(4) . . . . ?
C32 C33 C34 C35 178.5(4) . . . . ?
C30 C31 N7 C34 179.1(3) . . . . ?
C32 C31 N7 C34 -0.2(4) . . . . ?
C35 C34 N7 C31 -178.7(3) . . . . ?
C33 C34 N7 C31 0.5(4) . . . . ?
C29 C30 C31A N7A -176.2(3) . . . . ?
C71 C30 C31A N7A 1.9(5) . . . . ?
C29 C30 C31A C32A 2.9(6) . . . . ?
C71 C30 C31A C32A -179.0(3) . . . . ?
N7A C31A C32A C33A -0.1(4) . . . . ?
C30 C31A C32A C33A -179.3(4) . . . . ?
C31A C32A C33A C34A 0.4(4) . . . . ?
C32A C33A C34A N7A -0.5(4) . . . . ?
C32A C33A C34A C35 178.5(4) . . . . ?
C30 C31A N7A C34A 179.1(3) . . . . ?
C32A C31A N7A C34A -0.2(4) . . . . ?
C35 C34A N7A C31A -178.7(3) . . . . ?
C33A C34A N7A C31A 0.5(4) . . . . ?
N7 C34 C35 C36 176.3(3) . . . . ?
C33 C34 C35 C36 -2.7(6) . . . . ?
N7 C34 C35 C77 -1.5(4) . . . . ?
C33 C34 C35 C77 179.6(3) . . . . ?
N7A C34A C35 C36 176.3(3) . . . . ?
C33A C34A C35 C36 -2.7(6) . . . . ?
N7A C34A C35 C77 -1.5(4) . . . . ?
C33A C34A C35 C77 179.6(3) . . . . ?
C34 C35 C36 N8 2.1(6) . . . . ?
C34A C35 C36 N8 2.1(6) . . . . ?
C77 C35 C36 N8 179.7(3) . . . . ?
C34 C35 C36 C37 -174.0(3) . . . . ?
C34A C35 C36 C37 -174.0(3) . . . . ?
C77 C35 C36 C37 3.6(5) . . . . ?
N8 C36 C37 C38 -0.3(4) . . . . ?
C35 C36 C37 C38 176.2(3) . . . . ?
C36 C37 C38 C39 0.3(4) . . . . ?
C37 C38 C39 N8 -0.1(4) . . . . ?
C37 C38 C39 C40 -178.8(3) . . . . ?
C35 C36 N8 C39 -176.3(3) . . . . ?
C37 C36 N8 C39 0.2(4) . . . . ?
C40 C39 N8 C36 178.6(3) . . . . ?
C38 C39 N8 C36 -0.1(4) . . . . ?
N1A C1A C40 C39 177.0(3) . . . . ?
C2A C1A C40 C39 -3.4(6) . . . . ?
N1A C1A C40 C83 -3.3(5) . . . . ?
C2A C1A C40 C83 176.3(3) . . . . ?
N1 C1 C40 C39 177.0(3) . . . . ?
C2 C1 C40 C39 -3.4(6) . . . . ?
N1 C1 C40 C83 -3.3(5) . . . . ?
C2 C1 C40 C83 176.3(3) . . . . ?
N8 C39 C40 C1A 1.2(5) . . . . ?
C38 C39 C40 C1A 179.7(3) . . . . ?
N8 C39 C40 C1 1.2(5) . . . . ?
C38 C39 C40 C1 179.7(3) . . . . ?
N8 C39 C40 C83 -178.5(3) . . . . ?
C38 C39 C40 C83 0.0(5) . . . . ?
C6 C5 C41 C46 -97.9(4) . . . . ?
C4 C5 C41 C46 84.6(4) . . . . ?
C4A C5 C41 C46 84.6(4) . . . . ?
C6 C5 C41 C42 96.0(4) . . . . ?
C4 C5 C41 C42 -81.5(4) . . . . ?
C4A C5 C41 C42 -81.5(4) . . . . ?
C46 C41 C42 F1 -177.1(3) . . . . ?
C5 C41 C42 F1 -10.2(5) . . . . ?
C46 C41 C42 C43 -2.4(5) . . . . ?
C5 C41 C42 C43 164.5(3) . . . . ?
F1 C42 C43 F2 -0.9(5) . . . . ?
C41 C42 C43 F2 -175.7(3) . . . . ?
F1 C42 C43 C44 176.4(3) . . . . ?
C41 C42 C43 C44 1.5(5) . . . . ?
F2 C43 C44 F3 -1.6(5) . . . . ?
C42 C43 C44 F3 -178.8(3) . . . . ?
F2 C43 C44 C45 177.6(3) . . . . ?
C42 C43 C44 C45 0.4(5) . . . . ?
F3 C44 C45 F4 0.3(5) . . . . ?
C43 C44 C45 F4 -179.0(3) . . . . ?
F3 C44 C45 C46 178.0(3) . . . . ?
C43 C44 C45 C46 -1.3(5) . . . . ?
C42 C41 C46 F5 178.3(3) . . . . ?
C5 C41 C46 F5 11.6(5) . . . . ?
C42 C41 C46 C45 1.5(5) . . . . ?
C5 C41 C46 C45 -165.2(3) . . . . ?
F4 C45 C46 F5 1.1(5) . . . . ?
C44 C45 C46 F5 -176.6(3) . . . . ?
F4 C45 C46 C41 178.0(3) . . . . ?
C44 C45 C46 C41 0.3(5) . . . . ?
C9 C10 C47 C52 73.3(4) . . . . ?
C11A C10 C47 C52 -105.5(4) . . . . ?
C11 C10 C47 C52 -105.5(4) . . . . ?
C9 C10 C47 C48 -110.6(3) . . . . ?
C11A C10 C47 C48 70.6(4) . . . . ?
C11 C10 C47 C48 70.6(4) . . . . ?
C52 C47 C48 F6 178.1(3) . . . . ?
C10 C47 C48 F6 1.7(4) . . . . ?
C52 C47 C48 C49 -1.8(4) . . . . ?
C10 C47 C48 C49 -178.2(3) . . . . ?
F6 C48 C49 F7 1.7(4) . . . . ?
C47 C48 C49 F7 -178.4(3) . . . . ?
F6 C48 C49 C50 -178.6(3) . . . . ?
C47 C48 C49 C50 1.3(5) . . . . ?
F7 C49 C50 F8 -1.2(5) . . . . ?
C48 C49 C50 F8 179.1(3) . . . . ?
F7 C49 C50 C51 179.6(3) . . . . ?
C48 C49 C50 C51 -0.1(5) . . . . ?
F8 C50 C51 F9 -0.5(5) . . . . ?
C49 C50 C51 F9 178.7(3) . . . . ?
F8 C50 C51 C52 -179.7(3) . . . . ?
C49 C50 C51 C52 -0.5(5) . . . . ?
F9 C51 C52 F10 -1.3(4) . . . . ?
C50 C51 C52 F10 177.9(3) . . . . ?
F9 C51 C52 C47 -179.2(3) . . . . ?
C50 C51 C52 C47 0.0(5) . . . . ?
C48 C47 C52 F10 -176.7(3) . . . . ?
C10 C47 C52 F10 -0.4(4) . . . . ?
C48 C47 C52 C51 1.2(4) . . . . ?
C10 C47 C52 C51 177.5(3) . . . . ?
C14A C15 C53 C58 113.2(3) . . . . ?
C14 C15 C53 C58 113.2(3) . . . . ?
C16 C15 C53 C58 -62.6(4) . . . . ?
C14A C15 C53 C54 -57.9(4) . . . . ?
C14 C15 C53 C54 -57.9(4) . . . . ?
C16 C15 C53 C54 126.2(3) . . . . ?
C58 C53 C54 F11 178.1(3) . . . . ?
C15 C53 C54 F11 -10.2(5) . . . . ?
C58 C53 C54 C55 -3.6(5) . . . . ?
C15 C53 C54 C55 168.1(3) . . . . ?
F11 C54 C55 F12 0.6(5) . . . . ?
C53 C54 C55 F12 -177.7(3) . . . . ?
F11 C54 C55 C56 -179.6(3) . . . . ?
C53 C54 C55 C56 2.1(5) . . . . ?
F12 C55 C56 F13 0.1(5) . . . . ?
C54 C55 C56 F13 -179.7(3) . . . . ?
F12 C55 C56 C57 -179.4(3) . . . . ?
C54 C55 C56 C57 0.8(5) . . . . ?
F13 C56 C57 F14 -0.3(5) . . . . ?
C55 C56 C57 F14 179.2(3) . . . . ?
F13 C56 C57 C58 178.6(3) . . . . ?
C55 C56 C57 C58 -1.9(5) . . . . ?
F14 C57 C58 F15 2.9(5) . . . . ?
C56 C57 C58 F15 -176.0(3) . . . . ?
F14 C57 C58 C53 179.1(3) . . . . ?
C56 C57 C58 C53 0.3(5) . . . . ?
C54 C53 C58 F15 178.6(3) . . . . ?
C15 C53 C58 F15 7.0(5) . . . . ?
C54 C53 C58 C57 2.4(5) . . . . ?
C15 C53 C58 C57 -169.2(3) . . . . ?
C19 C20 C59 C60 -76.3(4) . . . . ?
C21A C20 C59 C60 101.9(4) . . . . ?
C21 C20 C59 C60 101.9(4) . . . . ?
C19 C20 C59 C63 108.9(4) . . . . ?
C21A C20 C59 C63 -72.9(4) . . . . ?
C21 C20 C59 C63 -72.9(4) . . . . ?
C63 C59 C60 F16 177.8(3) . . . . ?
C20 C59 C60 F16 2.8(5) . . . . ?
C63 C59 C60 C61 -0.3(5) . . . . ?
C20 C59 C60 C61 -175.3(3) . . . . ?
F16 C60 C61 F17 2.7(5) . . . . ?
C59 C60 C61 F17 -179.1(3) . . . . ?
F16 C60 C61 C62 -177.1(3) . . . . ?
C59 C60 C61 C62 1.1(5) . . . . ?
F17 C61 C62 F18 0.4(5) . . . . ?
C60 C61 C62 F18 -179.8(3) . . . . ?
F17 C61 C62 C64 178.8(3) . . . . ?
C60 C61 C62 C64 -1.4(5) . . . . ?
C60 C59 C63 F20 -179.0(3) . . . . ?
C20 C59 C63 F20 -3.9(5) . . . . ?
C60 C59 C63 C64 -0.2(5) . . . . ?
C20 C59 C63 C64 174.9(3) . . . . ?
F18 C62 C64 F19 0.1(5) . . . . ?
C61 C62 C64 F19 -178.4(3) . . . . ?
F18 C62 C64 C63 179.4(3) . . . . ?
C61 C62 C64 C63 0.9(5) . . . . ?
F20 C63 C64 F19 -2.0(5) . . . . ?
C59 C63 C64 F19 179.2(3) . . . . ?
F20 C63 C64 C62 178.7(3) . . . . ?
C59 C63 C64 C62 -0.2(5) . . . . ?
C24A C25 C65 C66 -112.8(4) . . . . ?
C24 C25 C65 C66 -112.8(4) . . . . ?
C26 C25 C65 C66 62.9(4) . . . . ?
C24A C25 C65 C70 60.3(4) . . . . ?
C24 C25 C65 C70 60.3(4) . . . . ?
C26 C25 C65 C70 -124.1(3) . . . . ?
C70 C65 C66 F21 -178.8(3) . . . . ?
C25 C65 C66 F21 -5.3(5) . . . . ?
C70 C65 C66 C67 -1.6(5) . . . . ?
C25 C65 C66 C67 171.8(3) . . . . ?
F21 C66 C67 F22 -2.0(5) . . . . ?
C65 C66 C67 F22 -179.2(3) . . . . ?
F21 C66 C67 C68 177.1(3) . . . . ?
C65 C66 C67 C68 0.0(5) . . . . ?
F22 C67 C68 F23 0.4(5) . . . . ?
C66 C67 C68 F23 -178.8(3) . . . . ?
F22 C67 C68 C69 -179.7(3) . . . . ?
C66 C67 C68 C69 1.2(5) . . . . ?
F23 C68 C69 F24 0.0(5) . . . . ?
C67 C68 C69 F24 180.0(3) . . . . ?
F23 C68 C69 C70 179.4(3) . . . . ?
C67 C68 C69 C70 -0.6(5) . . . . ?
F24 C69 C70 F25 -1.2(5) . . . . ?
C68 C69 C70 F25 179.5(3) . . . . ?
F24 C69 C70 C65 178.2(3) . . . . ?
C68 C69 C70 C65 -1.2(5) . . . . ?
C66 C65 C70 F25 -178.4(3) . . . . ?
C25 C65 C70 F25 8.2(5) . . . . ?
C66 C65 C70 C69 2.3(5) . . . . ?
C25 C65 C70 C69 -171.2(3) . . . . ?
C29 C30 C71 C72 70.4(4) . . . . ?
C31A C30 C71 C72 -107.9(4) . . . . ?
C31 C30 C71 C72 -107.9(4) . . . . ?
C29 C30 C71 C76 -113.1(4) . . . . ?
C31A C30 C71 C76 68.6(4) . . . . ?
C31 C30 C71 C76 68.6(4) . . . . ?
C76 C71 C72 F26 -178.7(3) . . . . ?
C30 C71 C72 F26 -1.9(4) . . . . ?
C76 C71 C72 C73 0.2(5) . . . . ?
C30 C71 C72 C73 176.9(3) . . . . ?
F26 C72 C73 F27 -3.5(5) . . . . ?
C71 C72 C73 F27 177.7(3) . . . . ?
F26 C72 C73 C74 177.5(3) . . . . ?
C71 C72 C73 C74 -1.4(5) . . . . ?
F27 C73 C74 F28 0.8(5) . . . . ?
C72 C73 C74 F28 179.8(3) . . . . ?
F27 C73 C74 C75 -177.9(3) . . . . ?
C72 C73 C74 C75 1.1(5) . . . . ?
F28 C74 C75 F29 1.4(5) . . . . ?
C73 C74 C75 F29 -179.9(3) . . . . ?
F28 C74 C75 C76 -178.4(3) . . . . ?
C73 C74 C75 C76 0.3(5) . . . . ?
F29 C75 C76 F30 -0.8(5) . . . . ?
C74 C75 C76 F30 179.1(3) . . . . ?
F29 C75 C76 C71 178.7(3) . . . . ?
C74 C75 C76 C71 -1.5(5) . . . . ?
C72 C71 C76 F30 -179.3(3) . . . . ?
C30 C71 C76 F30 3.9(5) . . . . ?
C72 C71 C76 C75 1.3(5) . . . . ?
C30 C71 C76 C75 -175.5(3) . . . . ?
C36 C35 C77 C78 -103.3(4) . . . . ?
C34 C35 C77 C78 74.7(4) . . . . ?
C34A C35 C77 C78 74.7(4) . . . . ?
C36 C35 C77 C82 89.4(4) . . . . ?
C34 C35 C77 C82 -92.5(4) . . . . ?
C34A C35 C77 C82 -92.5(4) . . . . ?
C82 C77 C78 F31 178.9(3) . . . . ?
C35 C77 C78 F31 11.0(5) . . . . ?
C82 C77 C78 C79 2.0(5) . . . . ?
C35 C77 C78 C79 -165.8(3) . . . . ?
F31 C78 C79 F32 0.3(5) . . . . ?
C77 C78 C79 F32 177.2(3) . . . . ?
F31 C78 C79 C80 -177.5(3) . . . . ?
C77 C78 C79 C80 -0.6(5) . . . . ?
F32 C79 C80 F33 0.7(5) . . . . ?
C78 C79 C80 F33 178.4(3) . . . . ?
F32 C79 C80 C81 -178.3(3) . . . . ?
C78 C79 C80 C81 -0.6(5) . . . . ?
F33 C80 C81 F34 -0.2(5) . . . . ?
C79 C80 C81 F34 178.7(3) . . . . ?
F33 C80 C81 C82 -178.7(3) . . . . ?
C79 C80 C81 C82 0.2(5) . . . . ?
C78 C77 C82 F35 -178.5(3) . . . . ?
C35 C77 C82 F35 -10.8(5) . . . . ?
C78 C77 C82 C81 -2.4(5) . . . . ?
C35 C77 C82 C81 165.3(3) . . . . ?
F34 C81 C82 F35 -1.0(5) . . . . ?
C80 C81 C82 F35 177.5(3) . . . . ?
F34 C81 C82 C77 -177.2(3) . . . . ?
C80 C81 C82 C77 1.3(5) . . . . ?
C1A C40 C83 C84 113.9(4) . . . . ?
C1 C40 C83 C84 113.9(4) . . . . ?
C39 C40 C83 C84 -66.4(4) . . . . ?
C1A C40 C83 C88 -63.1(4) . . . . ?
C1 C40 C83 C88 -63.1(4) . . . . ?
C39 C40 C83 C88 116.7(4) . . . . ?
C88 C83 C84 F36 177.9(3) . . . . ?
C40 C83 C84 F36 0.8(5) . . . . ?
C88 C83 C84 C85 -0.1(5) . . . . ?
C40 C83 C84 C85 -177.2(3) . . . . ?
F36 C84 C85 F37 3.1(5) . . . . ?
C83 C84 C85 F37 -178.9(3) . . . . ?
F36 C84 C85 C86 -177.7(3) . . . . ?
C83 C84 C85 C86 0.4(5) . . . . ?
F37 C85 C86 F38 -1.5(5) . . . . ?
C84 C85 C86 F38 179.2(3) . . . . ?
F37 C85 C86 C87 178.8(3) . . . . ?
C84 C85 C86 C87 -0.5(5) . . . . ?
F38 C86 C87 F39 1.1(5) . . . . ?
C85 C86 C87 F39 -179.2(3) . . . . ?
F38 C86 C87 C88 -179.3(3) . . . . ?
C85 C86 C87 C88 0.3(5) . . . . ?
F39 C87 C88 F40 0.3(5) . . . . ?
C86 C87 C88 F40 -179.2(3) . . . . ?
F39 C87 C88 C83 179.4(3) . . . . ?
C86 C87 C88 C83 -0.1(5) . . . . ?
C84 C83 C88 F40 179.0(3) . . . . ?
C40 C83 C88 F40 -3.8(5) . . . . ?
C84 C83 C88 C87 -0.1(5) . . . . ?
C40 C83 C88 C87 177.1(3) . . . . ?
C93 N9 C89 C90 -59.6(4) . . . . ?
C97 N9 C89 C90 179.1(3) . . . . ?
C101 N9 C89 C90 57.5(4) . . . . ?
N9 C89 C90 C91 161.2(3) . . . . ?
C89 C90 C91 C92 173.7(3) . . . . ?
C89 N9 C93 C94 -50.9(4) . . . . ?
C97 N9 C93 C94 68.7(4) . . . . ?
C101 N9 C93 C94 -170.7(3) . . . . ?
N9 C93 C94 C95 -166.2(3) . . . . ?
C93 C94 C95 C96 176.8(3) . . . . ?
C89 N9 C97 C98 178.1(3) . . . . ?
C93 N9 C97 C98 56.9(4) . . . . ?
C101 N9 C97 C98 -60.7(4) . . . . ?
N9 C97 C98 C99 168.9(3) . . . . ?
C97 C98 C99 C100 176.9(3) . . . . ?
C89 N9 C101 C102 70.9(4) . . . . ?
C93 N9 C101 C102 -169.3(3) . . . . ?
C97 N9 C101 C102 -48.8(4) . . . . ?
N9 C101 C102 C103 -165.9(3) . . . . ?
C101 C102 C103 C104 -165.6(3) . . . . ?
C117 N10 C105 C106 -59.3(4) . . . . ?
C109 N10 C105 C106 179.2(3) . . . . ?
C113 N10 C105 C106 58.2(4) . . . . ?
N10 C105 C106 C107 170.5(3) . . . . ?
C105 C106 C107 C108 175.3(3) . . . . ?
C117 N10 C109 C110 56.6(4) . . . . ?
C113 N10 C109 C110 -60.9(4) . . . . ?
C105 N10 C109 C110 178.1(3) . . . . ?
N10 C109 C110 C111 164.5(3) . . . . ?
C109 C110 C111 C112 173.5(4) . . . . ?
C117 N10 C113 C114 -170.7(3) . . . . ?
C109 N10 C113 C114 -49.8(4) . . . . ?
C105 N10 C113 C114 68.5(4) . . . . ?
N10 C113 C114 C115 -162.8(3) . . . . ?
C113 C114 C115 C116 178.3(3) . . . . ?
C109 N10 C117 C118 71.0(4) . . . . ?
C113 N10 C117 C118 -168.4(3) . . . . ?
C105 N10 C117 C118 -47.7(4) . . . . ?
N10 C117 C118 C119 -166.9(3) . . . . ?
C117 C118 C119 C120 -165.8(3) . . . . ?

_refine_diff_density_max         0.638
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.067



