# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_ToBr030
_database_code_depnum_ccdc_archive 'CCDC 1907157'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2019-05-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT220_ToBr030             
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        3.3 Ratio
RESPONSE: Possible disorder that was not solved
;
_vrf_PLAT230_ToBr030             
;
PROBLEM: Hirshfeld Test Diff for    C3_1     --B1_1     .        5.7 s.u.
RESPONSE: Possible disorder that was not solved
;
_vrf_PLAT234_ToBr030             
;
PROBLEM: Large Hirshfeld Difference C46_1    --C47_81   .       0.18 Ang.
RESPONSE: Possible disorder that was not solved
;
_vrf_PLAT413_ToBr030             
;
PROBLEM: Short Inter XH3 .. XHn     H38C_1   ..H48A_81  .       2.09 Ang.
RESPONSE: Disorder
;
_vrf_PLAT910_ToBr030             
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).          6 Note
RESPONSE: Reflection possibly affected by beamstop
;
_vrf_PLAT911_ToBr030             
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         28 Report
RESPONSE: Reflection possibly affected by beamstop
;
_vrf_PLAT913_ToBr030             
;
PROBLEM: Missing # of Very Strong Reflections in FCF ....         13 Note
RESPONSE: Reflection possibly affected by beamstop
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H70 B2 F6 N4'
_chemical_formula_sum            'C64 H70 B2 F6 N4'
_chemical_formula_weight         1030.86

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   43.9042(16)
_cell_length_b                   11.6825(5)
_cell_length_c                   26.7007(11)
_cell_angle_alpha                90
_cell_angle_beta                 123.0460(10)
_cell_angle_gamma                90
_cell_volume                     11479.7(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9840
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      26.69


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_F_000             4368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.216
_exptl_crystal_size_min          0.163
_exptl_absorpt_coefficient_mu    0.082
_shelx_estimated_absorpt_T_min   0.979
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6794
_exptl_absorpt_correction_T_max  0.7454
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 -1.00 -1.00 0.0900
1.00 1.00 1.00 0.0810
0.00 -1.00 -1.00 0.0990
0.00 1.00 1.00 0.0880
1.00 -1.00 -1.00 0.1110
-1.00 1.00 1.00 0.1040
-1.00 -1.00 0.00 0.0990
1.00 1.00 0.00 0.0980
0.00 1.00 0.00 0.1020
-1.00 1.00 0.00 0.1060
-1.00 0.00 0.00 0.1260
1.00 -1.00 1.00 0.1170
-1.00 1.00 -1.00 0.1150
0.00 -1.00 1.00 0.1170
0.00 1.00 -1.00 0.1100
-1.00 -1.00 1.00 0.1180
1.00 0.00 1.00 0.0630
-1.00 0.00 -1.00 0.1070
0.00 0.00 -1.00 0.0850
0.00 0.00 1.00 0.0730
-1.00 0.00 1.00 0.0810
1.00 0.00 -1.00 0.0770

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            80349
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.173
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             11273
_reflns_number_gt                9010
_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.
 
 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.
;

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.

The asymmetric unit contained half of a highly disordered disordered and partially occupied benzene molecule 
which could not be modelled in a satisfactory manner and were therefore removed with the Platon programme Squeeze. 
The number of electrons squeezed corresponds to 150 per unit cell, i.e. 3.6 benzene molecules. 

The CF3 group on the alkynyl fragment is twofold disordered in F1, F2, F3 in a 73:27 ratio (RESI 5 and 51 F3). 
ADPs were restrained using SIMU 0.005.
The CF3 group on the aromatic ring attached to the B2C3 ring is threefold disordered in C24, F4, F5, F6 
in a 41:53:6 ratio (RESI 4, 41 and 411 CF3). ADPs were restrained with SIMU 0.002 
and the C20-C24 and F-F distances in all three residues equalized with SADI.
One ethyl group on the intact NHC, C47 C48 (RESI 8 and 81 Eth), is twofold disordered in a 88:12 ratio, 
with ADPs restrained using SIMU 0.003.
Furthermore one Dep group on the ring-expanded NHC is partially twofold disordered C35 + C40 > C44 (RESI 6 and 7 Ar), 
modelled in a 62:38 ratio, the ADPs being restrained with SIMU 0.003. 
The other Dep group has one ethyl substituent, C27 C28 (RESI 2 and 3 Ethyl), 
which is twofold disordered in a 41:59 ratio. 
The ADPs of the carbon atoms of that Dep group, C25 > C31, were restrained with SIMU 0.002 
(elongation due to disorder in the ring which could not be satisfyingly modelled). 
The three most disagreeable reflexions were omitted.
A BUMP restraint had to be applied to prevent short intermolecular H-H distances.,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0553P)²+13.8960P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11273
_refine_ls_number_parameters     865
_refine_ls_number_restraints     258
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1306
_refine_ls_wR_factor_gt          0.1206
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.001
_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
F1_5 F 0.61081(17) 0.1694(9) 0.7698(2) 0.0481(11) Uani 0.73(3) 1 d . U P A 1
F2_5 F 0.6214(2) 0.1106(10) 0.7041(4) 0.0659(17) Uani 0.73(3) 1 d . U P A 1
F3_5 F 0.6306(2) 0.2859(8) 0.7327(4) 0.0487(13) Uani 0.73(3) 1 d . U P A 1
F1_51 F 0.6107(5) 0.135(2) 0.7628(9) 0.053(3) Uani 0.27(3) 1 d . U P A -1
F2_51 F 0.6233(5) 0.124(2) 0.6995(9) 0.038(3) Uani 0.27(3) 1 d . U P A -1
F3_51 F 0.6292(6) 0.283(2) 0.7422(11) 0.049(4) Uani 0.27(3) 1 d . U P A -1
C24_4 C 0.3615(3) 0.9501(9) 0.6145(4) 0.0475(12) Uani 0.41 1 d D U P B 1
F4_4 F 0.3534(2) 0.9186(7) 0.6555(4) 0.0442(10) Uani 0.41 1 d D U P B 1
F5_4 F 0.39339(15) 1.0087(4) 0.6474(2) 0.0521(10) Uani 0.41 1 d D U P B 1
F6_4 F 0.33613(16) 1.0250(5) 0.5774(4) 0.0603(14) Uani 0.41 1 d D U P B 1
C24_41 C 0.3593(3) 0.9510(7) 0.6085(4) 0.0537(10) Uani 0.53 1 d D U P B -1
F4_41 F 0.36100(17) 0.9318(6) 0.6588(4) 0.0602(14) Uani 0.53 1 d D U P B -1
F5_41 F 0.38453(12) 1.0285(3) 0.6224(2) 0.0617(9) Uani 0.53 1 d D U P B -1
F6_41 F 0.32618(12) 1.0044(4) 0.5715(3) 0.0490(9) Uani 0.53 1 d D U P B -1
C24_411 C 0.3610(8) 0.9647(14) 0.6014(11) 0.056(4) Uani 0.06 1 d D U P B -2
F4_411 F 0.3841(8) 0.969(2) 0.6614(10) 0.054(4) Uani 0.06 1 d D U P B -2
F5_411 F 0.3699(7) 1.0488(14) 0.5764(11) 0.051(4) Uani 0.06 1 d D U P B -2
F6_411 F 0.3278(9) 0.988(3) 0.5916(15) 0.060(5) Uani 0.06 1 d D U P B -2
C1_1 C 0.36203(4) 0.33039(16) 0.46467(7) 0.0280(4) Uani 1 1 d . . . . .
H1A_1 H 0.338992 0.312977 0.426451 0.034 Uiso 1 1 calc R U . . .
H1AB_1 H 0.372029 0.258978 0.488076 0.034 Uiso 1 1 calc R U . . .
B1_1 B 0.39092(5) 0.39129(17) 0.45359(7) 0.0250(4) Uani 1 1 d . . . . .
N1_1 N 0.38276(4) 0.38759(13) 0.39005(6) 0.0286(3) Uani 1 1 d . . . . .
B2_1 B 0.35642(4) 0.42516(17) 0.50125(7) 0.0249(4) Uani 1 1 d . . . . .
C2_1 C 0.37288(4) 0.53766(15) 0.50453(7) 0.0262(3) Uani 1 1 d . . . . .
N3_1 N 0.30396(3) 0.33152(13) 0.50579(5) 0.0267(3) Uani 1 1 d . . . . .
C3_1 C 0.39116(4) 0.52240(16) 0.47352(7) 0.0291(4) Uani 1 1 d . . . . .
N4_1 N 0.35077(3) 0.38498(12) 0.59207(5) 0.0254(3) Uani 1 1 d . . . . .
C5_1 C 0.39301(4) 0.48711(17) 0.36997(7) 0.0321(4) Uani 1 1 d . . . . .
H5A_1 H 0.371249 0.534852 0.344233 0.039 Uiso 1 1 calc R U . . .
H5AB_1 H 0.402642 0.461893 0.345787 0.039 Uiso 1 1 calc R U . . .
C6_1 C 0.33597(4) 0.38615(14) 0.53324(6) 0.0237(3) Uani 1 1 d . . . . .
C7_1 C 0.29472(4) 0.29281(16) 0.54857(7) 0.0302(4) Uani 1 1 d . . . . .
H7A_1 H 0.287858 0.210875 0.542712 0.036 Uiso 1 1 calc R U . . .
H7AB_1 H 0.274589 0.338584 0.544787 0.036 Uiso 1 1 calc R U . . .
C8_1 C 0.33004(4) 0.31293(16) 0.60876(7) 0.0295(4) Uani 1 1 d . . . . .
H8A_1 H 0.325602 0.353361 0.636781 0.035 Uiso 1 1 calc R U . . .
H8AB_1 H 0.342797 0.239983 0.627054 0.035 Uiso 1 1 calc R U . . .
C4_1 C 0.42156(5) 0.55807(17) 0.42233(7) 0.0342(4) Uani 1 1 d . . . . .
H4A_1 H 0.443503 0.510816 0.447743 0.041 Uiso 1 1 calc R U . . .
H4AB_1 H 0.428554 0.623816 0.407280 0.041 Uiso 1 1 calc R U . . .
N2_1 N 0.40768(4) 0.60063(13) 0.45848(6) 0.0324(3) Uani 1 1 d . . . . .
C9_1 C 0.43062(4) 0.34483(16) 0.50055(7) 0.0313(4) Uani 1 1 d . . . . .
C10_1 C 0.46124(5) 0.31583(17) 0.53755(7) 0.0340(4) Uani 1 1 d . . . . .
C11_1 C 0.49796(4) 0.28388(17) 0.58254(7) 0.0323(4) Uani 1 1 d . . . . .
C12_1 C 0.51737(5) 0.34359(18) 0.63703(7) 0.0361(4) Uani 1 1 d . . . . .
H12_1 H 0.506022 0.405083 0.644090 0.043 Uiso 1 1 calc R U . . .
C13_1 C 0.55264(5) 0.31419(17) 0.68033(7) 0.0341(4) Uani 1 1 d . . . . .
H13_1 H 0.565366 0.354983 0.717027 0.041 Uiso 1 1 calc R U . . .
C14_1 C 0.56953(4) 0.22508(16) 0.67031(7) 0.0310(4) Uani 1 1 d . . . . .
C15_1 C 0.55114(5) 0.16609(17) 0.61665(8) 0.0374(4) Uani 1 1 d . . . . .
H15_1 H 0.562901 0.105990 0.609538 0.045 Uiso 1 1 calc R U . . .
C16_1 C 0.51560(5) 0.19488(18) 0.57339(8) 0.0376(4) Uani 1 1 d . . . . .
H16_1 H 0.503017 0.153379 0.536899 0.045 Uiso 1 1 calc R U . . .
C17_1 C 0.37013(4) 0.64491(15) 0.53127(7) 0.0273(3) Uani 1 1 d . . . . .
C18_1 C 0.33666(5) 0.69825(16) 0.50825(9) 0.0377(4) Uani 1 1 d . . . . .
H18_1 H 0.315634 0.665802 0.474411 0.045 Uiso 1 1 calc R U . . .
C19_1 C 0.33313(5) 0.79726(17) 0.53325(10) 0.0450(5) Uani 1 1 d . . . . .
H19_1 H 0.309860 0.830791 0.517062 0.054 Uiso 1 1 calc R U . . .
C20_1 C 0.36345(5) 0.84718(16) 0.58169(9) 0.0381(4) Uani 1 1 d D . . . .
C21_1 C 0.39702(5) 0.79607(18) 0.60523(8) 0.0400(4) Uani 1 1 d . . . . .
H21_1 H 0.418086 0.829940 0.638373 0.048 Uiso 1 1 calc R U . . .
C22_1 C 0.40002(5) 0.69593(18) 0.58068(7) 0.0370(4) Uani 1 1 d . . . . .
H22_1 H 0.423199 0.660960 0.598102 0.044 Uiso 1 1 calc R U . . .
C23_1 C 0.60769(5) 0.19609(17) 0.71813(8) 0.0354(4) Uani 1 1 d . U . . .
C45_1 C 0.27599(4) 0.33480(15) 0.44266(7) 0.0267(3) Uani 1 1 d . . . . .
C46_1 C 0.27108(5) 0.23954(16) 0.40751(7) 0.0334(4) Uani 1 1 d . . . . .
C47_8 C 0.29499(11) 0.1343(3) 0.43020(15) 0.0434(8) Uani 0.885(6) 1 d . U P C 1
H47A_8 H 0.312631 0.141682 0.473829 0.052 Uiso 0.885(6) 1 calc R U P C 1
H47B_8 H 0.308904 0.129592 0.411007 0.052 Uiso 0.885(6) 1 calc R U P C 1
C48_8 C 0.27301(7) 0.0232(2) 0.41743(11) 0.0471(7) Uani 0.885(6) 1 d . U P C 1
H48A_8 H 0.289674 -0.042094 0.434297 0.071 Uiso 0.885(6) 1 calc R U P C 1
H48B_8 H 0.256544 0.013024 0.374167 0.071 Uiso 0.885(6) 1 calc R U P C 1
H48C_8 H 0.258827 0.027957 0.435710 0.071 Uiso 0.885(6) 1 calc R U P C 1
C47_81 C 0.2919(9) 0.135(3) 0.4441(13) 0.075(8) Uani 0.115(6) 1 d . U P C -1
H47A_81 H 0.313404 0.157872 0.483243 0.090 Uiso 0.115(6) 1 calc R U P C -1
H47B_81 H 0.276242 0.085233 0.450859 0.090 Uiso 0.115(6) 1 calc R U P C -1
C48_81 C 0.3025(5) 0.0784(18) 0.4105(10) 0.080(8) Uani 0.115(6) 1 d . U P C -1
H48A_81 H 0.326102 0.041771 0.437200 0.120 Uiso 0.115(6) 1 calc R U P C -1
H48B_81 H 0.304450 0.133358 0.384681 0.120 Uiso 0.115(6) 1 calc R U P C -1
H48C_81 H 0.284383 0.019977 0.385828 0.120 Uiso 0.115(6) 1 calc R U P C -1
C49_1 C 0.24239(5) 0.24301(18) 0.34739(8) 0.0390(4) Uani 1 1 d . . . . .
H49_1 H 0.238783 0.180261 0.322075 0.047 Uiso 1 1 calc R U . . .
C50_1 C 0.21934(5) 0.33545(18) 0.32425(7) 0.0371(4) Uani 1 1 d . . . . .
H50_1 H 0.199988 0.335723 0.283346 0.044 Uiso 1 1 calc R U . . .
C51_1 C 0.22412(4) 0.42769(17) 0.36002(7) 0.0315(4) Uani 1 1 d . . . . .
H51_1 H 0.207836 0.490646 0.343570 0.038 Uiso 1 1 calc R U . . .
C52_1 C 0.25255(4) 0.42991(15) 0.42006(7) 0.0262(3) Uani 1 1 d . . . . .
C53_1 C 0.25663(5) 0.53001(16) 0.45911(7) 0.0332(4) Uani 1 1 d . . . . .
H53A_1 H 0.282752 0.539798 0.490285 0.040 Uiso 1 1 calc R U . . .
H53B_1 H 0.244057 0.511170 0.479559 0.040 Uiso 1 1 calc R U . . .
C54_1 C 0.24187(5) 0.64352(17) 0.42654(9) 0.0424(5) Uani 1 1 d . . . . .
H54A_1 H 0.248265 0.704773 0.455754 0.064 Uiso 1 1 calc R U . . .
H54B_1 H 0.215370 0.638746 0.399760 0.064 Uiso 1 1 calc R U . . .
H54C_1 H 0.252462 0.660066 0.403159 0.064 Uiso 1 1 calc R U . . .
C55_1 C 0.38433(4) 0.43828(16) 0.63770(6) 0.0285(4) Uani 1 1 d . . . . .
C56_1 C 0.38191(5) 0.53453(16) 0.66610(7) 0.0332(4) Uani 1 1 d . . . . .
C57_1 C 0.34633(5) 0.58766(17) 0.64988(8) 0.0386(4) Uani 1 1 d . . . . .
H57A_1 H 0.326448 0.552131 0.612506 0.046 Uiso 1 1 calc R U . . .
H57B_1 H 0.346826 0.670232 0.642017 0.046 Uiso 1 1 calc R U . . .
C58_1 C 0.33807(7) 0.5741(2) 0.69826(9) 0.0532(6) Uani 1 1 d . . . . .
H58A_1 H 0.314837 0.611080 0.685168 0.080 Uiso 1 1 calc R U . . .
H58B_1 H 0.357448 0.609929 0.735319 0.080 Uiso 1 1 calc R U . . .
H58C_1 H 0.336613 0.492516 0.705301 0.080 Uiso 1 1 calc R U . . .
C59_1 C 0.41463(6) 0.58394(18) 0.71138(8) 0.0440(5) Uani 1 1 d . . . . .
H59_1 H 0.414105 0.648518 0.732517 0.053 Uiso 1 1 calc R U . . .
C60_1 C 0.44760(5) 0.5399(2) 0.72562(8) 0.0478(6) Uani 1 1 d . . . . .
H60_1 H 0.469511 0.575859 0.755575 0.057 Uiso 1 1 calc R U . . .
C61_1 C 0.44901(5) 0.4448(2) 0.69694(7) 0.0428(5) Uani 1 1 d . . . . .
H61_1 H 0.471978 0.416125 0.707212 0.051 Uiso 1 1 calc R U . . .
C62_1 C 0.41748(4) 0.38903(17) 0.65299(7) 0.0330(4) Uani 1 1 d . . . . .
C63_1 C 0.41946(5) 0.28191(19) 0.62367(8) 0.0395(4) Uani 1 1 d . . . . .
H63A_1 H 0.422080 0.304095 0.590413 0.047 Uiso 1 1 calc R U . . .
H63B_1 H 0.396169 0.240216 0.606164 0.047 Uiso 1 1 calc R U . . .
C64_1 C 0.45032(5) 0.2006(2) 0.66479(10) 0.0514(6) Uani 1 1 d . . . . .
H64A_1 H 0.448278 0.130680 0.642862 0.077 Uiso 1 1 calc R U . . .
H64B_1 H 0.448861 0.181035 0.699119 0.077 Uiso 1 1 calc R U . . .
H64C_1 H 0.473670 0.237708 0.678842 0.077 Uiso 1 1 calc R U . . .
C25_1 C 0.35399(2) 0.32057(10) 0.34272(4) 0.0312(4) Uani 1 1 d G U . . .
C26_1 C 0.36331(2) 0.22182(11) 0.32503(6) 0.0512(5) Uani 1 1 d G U . . .
C29_1 C 0.33631(3) 0.15314(10) 0.28028(6) 0.0539(5) Uani 1 1 d G U . . .
H29_1 H 0.342681 0.085651 0.268193 0.065 Uiso 1 1 calc R U . . .
C30_1 C 0.29998(3) 0.18320(10) 0.25321(5) 0.0403(4) Uani 1 1 d G U . . .
H30_1 H 0.281529 0.136260 0.222628 0.048 Uiso 1 1 calc R U . . .
C31_1 C 0.29066(2) 0.28195(10) 0.27090(5) 0.0332(4) Uani 1 1 d G U . . .
H31_1 H 0.265834 0.302494 0.252399 0.040 Uiso 1 1 calc R U . . .
C32_1 C 0.31766(3) 0.35063(8) 0.31565(5) 0.0274(3) Uani 1 1 d G . . . .
C27_2 C 0.40098(15) 0.1603(5) 0.3650(3) 0.0332(13) Uani 0.410(7) 1 d . . P D 1
H27A_2 H 0.415974 0.197906 0.404446 0.040 Uiso 0.410(7) 1 calc R U P D 1
H27B_2 H 0.397826 0.078544 0.370868 0.040 Uiso 0.410(7) 1 calc R U P D 1
C28_2 C 0.41784(14) 0.1741(5) 0.3283(2) 0.0481(17) Uani 0.410(7) 1 d . . P D 1
H28A_2 H 0.441980 0.138663 0.349591 0.072 Uiso 0.410(7) 1 calc R U P D 1
H28B_2 H 0.420057 0.255683 0.322331 0.072 Uiso 0.410(7) 1 calc R U P D 1
H28C_2 H 0.402337 0.136787 0.289426 0.072 Uiso 0.410(7) 1 calc R U P D 1
C27_3 C 0.40335(9) 0.2047(4) 0.34472(18) 0.0353(10) Uani 0.590(7) 1 d . . P D
-1
H27A_3 H 0.404693 0.169227 0.312292 0.042 Uiso 0.590(7) 1 calc R U P D -1
H27B_3 H 0.416431 0.278705 0.355714 0.042 Uiso 0.590(7) 1 calc R U P D -1
C28_3 C 0.41938(11) 0.1259(3) 0.39841(19) 0.0396(10) Uani 0.590(7) 1 d . . P D
-1
H28A_3 H 0.444754 0.109202 0.412770 0.059 Uiso 0.590(7) 1 calc R U P D -1
H28B_3 H 0.405490 0.054365 0.386933 0.059 Uiso 0.590(7) 1 calc R U P D -1
H28C_3 H 0.418253 0.163207 0.430237 0.059 Uiso 0.590(7) 1 calc R U P D -1
C33_1 C 0.30588(4) 0.45952(16) 0.33132(7) 0.0299(4) Uani 1 1 d . . . . .
H33A_1 H 0.327256 0.494699 0.366904 0.036 Uiso 1 1 calc R U . . .
H33B_1 H 0.288086 0.439966 0.341834 0.036 Uiso 1 1 calc R U . . .
C34_1 C 0.28876(5) 0.54683(18) 0.28033(8) 0.0399(4) Uani 1 1 d . . . . .
H34A_1 H 0.282373 0.616189 0.293269 0.060 Uiso 1 1 calc R U . . .
H34B_1 H 0.266808 0.514059 0.245619 0.060 Uiso 1 1 calc R U . . .
H34C_1 H 0.306158 0.566153 0.269449 0.060 Uiso 1 1 calc R U . . .
C35_1 C 0.41378(6) 0.71588(14) 0.47729(11) 0.0260(10) Uani 0.621(5) 1 d G . P E
1
C36_1 C 0.38833(4) 0.80122(13) 0.44522(6) 0.0353(4) Uani 1 1 d G . . . .
C39_1 C 0.39632(5) 0.91442(12) 0.46402(8) 0.0438(5) Uani 1 1 d G . . . .
H39_1 H 0.378929 0.972739 0.442103 0.053 Uiso 1 1 calc R U . E 1
C40_6 C 0.42977(6) 0.94229(19) 0.51490(10) 0.0443(12) Uani 0.621(5) 1 d G U P E
1
H40_6 H 0.435231 1.019656 0.527759 0.053 Uiso 0.621(5) 1 calc R U P E 1
C41_6 C 0.45522(5) 0.8570(3) 0.54698(10) 0.0412(10) Uani 0.621(5) 1 d G U P E 1
H41_6 H 0.478075 0.876004 0.581753 0.049 Uiso 0.621(5) 1 calc R U P E 1
C42_6 C 0.44722(5) 0.7438(2) 0.52817(12) 0.0351(8) Uani 0.621(5) 1 d G U P E 1
C43_6 C 0.47438(9) 0.6521(3) 0.56798(15) 0.0409(8) Uani 0.621(5) 1 d . U P E 1
H43A_6 H 0.483781 0.670086 0.610246 0.049 Uiso 0.621(5) 1 calc R U P E 1
H43B_6 H 0.461842 0.577273 0.558483 0.049 Uiso 0.621(5) 1 calc R U P E 1
C44_6 C 0.50588(10) 0.6434(4) 0.56015(16) 0.0490(9) Uani 0.621(5) 1 d . U P E 1
H44A_6 H 0.523472 0.587366 0.588513 0.073 Uiso 0.621(5) 1 calc R U P E 1
H44B_6 H 0.517664 0.718288 0.567591 0.073 Uiso 0.621(5) 1 calc R U P E 1
H44C_6 H 0.496954 0.618856 0.519275 0.073 Uiso 0.621(5) 1 calc R U P E 1
C37_1 C 0.35194(5) 0.76499(18) 0.39166(9) 0.0405(4) Uani 1 1 d . . . . .
H37A_1 H 0.341014 0.708608 0.405085 0.049 Uiso 1 1 calc R U . . .
H37B_1 H 0.356129 0.725551 0.363106 0.049 Uiso 1 1 calc R U . . .
C38_1 C 0.32475(6) 0.8603(2) 0.35879(11) 0.0569(6) Uani 1 1 d . . . . .
H38A_1 H 0.302461 0.828488 0.324333 0.085 Uiso 1 1 calc R U . . .
H38B_1 H 0.335095 0.916872 0.345012 0.085 Uiso 1 1 calc R U . . .
H38C_1 H 0.319106 0.897239 0.385746 0.085 Uiso 1 1 calc R U . . .
C35_7 C 0.4183(2) 0.7244(7) 0.4765(4) 0.052(2) Uani 0.379(5) 1 d . U P E -1
C40_7 C 0.4314(2) 0.9485(8) 0.5065(4) 0.0545(18) Uani 0.379(5) 1 d . U P E -1
H40_7 H 0.436374 1.027238 0.516664 0.065 Uiso 0.379(5) 1 calc R U P E -1
C41_7 C 0.4589(2) 0.8715(8) 0.5339(3) 0.0557(18) Uani 0.379(5) 1 d . U P E -1
H41_7 H 0.482354 0.898149 0.563920 0.067 Uiso 0.379(5) 1 calc R U P E -1
C42_7 C 0.4544(2) 0.7561(9) 0.5202(4) 0.0593(18) Uani 0.379(5) 1 d . U P E -1
C43_7 C 0.4845(2) 0.6677(8) 0.5504(3) 0.0634(17) Uani 0.379(5) 1 d . U P E -1
H43A_7 H 0.474063 0.592447 0.531862 0.076 Uiso 0.379(5) 1 calc R U P E -1
H43B_7 H 0.502943 0.686936 0.541371 0.076 Uiso 0.379(5) 1 calc R U P E -1
C44_7 C 0.50332(18) 0.6545(7) 0.6158(3) 0.0699(18) Uani 0.379(5) 1 d . U P E -1
H44A_7 H 0.523395 0.599991 0.630115 0.105 Uiso 0.379(5) 1 calc R U P E -1
H44B_7 H 0.486165 0.625855 0.625562 0.105 Uiso 0.379(5) 1 calc R U P E -1
H44C_7 H 0.512907 0.728760 0.635171 0.105 Uiso 0.379(5) 1 calc R U P E -1


_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
F1_5 C23_1 1.347(7) . ?
F2_5 C23_1 1.319(9) . ?
F3_5 C23_1 1.356(8) . ?
F1_51 C23_1 1.334(17) . ?
F2_51 C23_1 1.34(2) . ?
F3_51 C23_1 1.30(2) . ?
C24_4 F4_41 1.212(17) . ?
C24_4 F5_41 1.295(15) . ?
C24_4 F6_4 1.335(10) . ?
C24_4 F5_4 1.365(10) . ?
C24_4 F4_4 1.372(10) . ?
C24_4 F6_41 1.477(14) . ?
C24_4 C20_1 1.518(10) . ?
F4_4 C24_41 1.465(16) . ?
F5_4 F5_41 0.606(5) . ?
F5_4 C24_41 1.441(13) . ?
F6_4 C24_41 1.245(13) . ?
C24_41 F5_41 1.317(9) . ?
C24_41 F4_41 1.324(9) . ?
C24_41 F6_41 1.384(8) . ?
C24_41 C20_1 1.468(8) . ?
C24_411 F4_411 1.352(15) . ?
C24_411 F5_411 1.358(15) . ?
C24_411 F6_411 1.361(15) . ?
C24_411 C20_1 1.494(16) . ?
C1_1 B2_1 1.582(2) . ?
C1_1 B1_1 1.616(2) . ?
C1_1 H1A_1 0.9900 . ?
C1_1 H1AB_1 0.9900 . ?
B1_1 N1_1 1.532(2) . ?
B1_1 C9_1 1.588(2) . ?
B1_1 C3_1 1.620(3) . ?
N1_1 C25_1 1.4369(15) . ?
N1_1 C5_1 1.451(2) . ?
B2_1 C2_1 1.479(3) . ?
B2_1 C6_1 1.606(2) . ?
C2_1 C3_1 1.444(2) . ?
C2_1 C17_1 1.479(2) . ?
N3_1 C6_1 1.340(2) . ?
N3_1 C45_1 1.4468(19) . ?
N3_1 C7_1 1.476(2) . ?
C3_1 N2_1 1.357(2) . ?
N4_1 C6_1 1.3331(19) . ?
N4_1 C55_1 1.4441(19) . ?
N4_1 C8_1 1.476(2) . ?
C5_1 C4_1 1.517(2) . ?
C5_1 H5A_1 0.9900 . ?
C5_1 H5AB_1 0.9900 . ?
C7_1 C8_1 1.525(2) . ?
C7_1 H7A_1 0.9900 . ?
C7_1 H7AB_1 0.9900 . ?
C8_1 H8A_1 0.9900 . ?
C8_1 H8AB_1 0.9900 . ?
C4_1 N2_1 1.481(2) . ?
C4_1 H4A_1 0.9900 . ?
C4_1 H4AB_1 0.9900 . ?
N2_1 C35_1 1.411(2) . ?
N2_1 C35_7 1.515(9) . ?
C9_1 C10_1 1.204(2) . ?
C10_1 C11_1 1.438(2) . ?
C11_1 C16_1 1.395(3) . ?
C11_1 C12_1 1.406(2) . ?
C12_1 C13_1 1.378(2) . ?
C12_1 H12_1 0.9500 . ?
C13_1 C14_1 1.386(2) . ?
C13_1 H13_1 0.9500 . ?
C14_1 C15_1 1.385(2) . ?
C14_1 C23_1 1.490(2) . ?
C15_1 C16_1 1.385(2) . ?
C15_1 H15_1 0.9500 . ?
C16_1 H16_1 0.9500 . ?
C17_1 C22_1 1.389(2) . ?
C17_1 C18_1 1.393(2) . ?
C18_1 C19_1 1.386(3) . ?
C18_1 H18_1 0.9500 . ?
C19_1 C20_1 1.381(3) . ?
C19_1 H19_1 0.9500 . ?
C20_1 C21_1 1.383(3) . ?
C21_1 C22_1 1.382(3) . ?
C21_1 H21_1 0.9500 . ?
C22_1 H22_1 0.9500 . ?
C45_1 C46_1 1.395(2) . ?
C45_1 C52_1 1.407(2) . ?
C46_1 C49_1 1.400(2) . ?
C46_1 C47_8 1.512(4) . ?
C46_1 C47_81 1.52(4) . ?
C47_8 C48_81 1.000(14) . ?
C47_8 C48_8 1.541(4) . ?
C47_8 H47A_8 0.9900 . ?
C47_8 H47B_8 0.9900 . ?
C48_8 C47_81 1.50(4) . ?
C48_8 C48_81 1.54(3) . ?
C48_8 H48A_8 0.9800 . ?
C48_8 H48B_8 0.9800 . ?
C48_8 H48C_8 0.9800 . ?
C47_81 C48_81 1.38(3) . ?
C47_81 H47A_81 0.9900 . ?
C47_81 H47B_81 0.9900 . ?
C48_81 H48A_81 0.9800 . ?
C48_81 H48B_81 0.9800 . ?
C48_81 H48C_81 0.9800 . ?
C49_1 C50_1 1.375(3) . ?
C49_1 H49_1 0.9500 . ?
C50_1 C51_1 1.378(3) . ?
C50_1 H50_1 0.9500 . ?
C51_1 C52_1 1.395(2) . ?
C51_1 H51_1 0.9500 . ?
C52_1 C53_1 1.511(2) . ?
C53_1 C54_1 1.523(3) . ?
C53_1 H53A_1 0.9900 . ?
C53_1 H53B_1 0.9900 . ?
C54_1 H54A_1 0.9800 . ?
C54_1 H54B_1 0.9800 . ?
C54_1 H54C_1 0.9800 . ?
C55_1 C56_1 1.392(3) . ?
C55_1 C62_1 1.403(2) . ?
C56_1 C59_1 1.401(2) . ?
C56_1 C57_1 1.508(3) . ?
C57_1 C58_1 1.529(3) . ?
C57_1 H57A_1 0.9900 . ?
C57_1 H57B_1 0.9900 . ?
C58_1 H58A_1 0.9800 . ?
C58_1 H58B_1 0.9800 . ?
C58_1 H58C_1 0.9800 . ?
C59_1 C60_1 1.380(3) . ?
C59_1 H59_1 0.9500 . ?
C60_1 C61_1 1.370(3) . ?
C60_1 H60_1 0.9500 . ?
C61_1 C62_1 1.395(2) . ?
C61_1 H61_1 0.9500 . ?
C62_1 C63_1 1.504(3) . ?
C63_1 C64_1 1.524(3) . ?
C63_1 H63A_1 0.9900 . ?
C63_1 H63B_1 0.9900 . ?
C64_1 H64A_1 0.9800 . ?
C64_1 H64B_1 0.9800 . ?
C64_1 H64C_1 0.9800 . ?
C25_1 C26_1 1.3900 . ?
C25_1 C32_1 1.3900 . ?
C26_1 C29_1 1.3900 . ?
C26_1 C27_3 1.549(3) . ?
C26_1 C27_2 1.570(6) . ?
C29_1 C30_1 1.3900 . ?
C29_1 H29_1 0.9500 . ?
C30_1 C31_1 1.3900 . ?
C30_1 H30_1 0.9500 . ?
C31_1 C32_1 1.3900 . ?
C31_1 H31_1 0.9500 . ?
C32_1 C33_1 1.5157(19) . ?
C27_2 C27_3 0.796(5) . ?
C27_2 C28_3 0.908(6) . ?
C27_2 C28_2 1.524(8) . ?
C27_2 H27A_2 0.9900 . ?
C27_2 H27B_2 0.9900 . ?
C28_2 C27_3 1.014(6) . ?
C28_2 C28_3 1.920(6) . ?
C28_2 H28A_2 0.9800 . ?
C28_2 H28B_2 0.9800 . ?
C28_2 H28C_2 0.9800 . ?
C27_3 C28_3 1.515(6) . ?
C27_3 H27A_3 0.9900 . ?
C27_3 H27B_3 0.9900 . ?
C28_3 H28A_3 0.9800 . ?
C28_3 H28B_3 0.9800 . ?
C28_3 H28C_3 0.9800 . ?
C33_1 C34_1 1.531(2) . ?
C33_1 H33A_1 0.9900 . ?
C33_1 H33B_1 0.9900 . ?
C34_1 H34A_1 0.9800 . ?
C34_1 H34B_1 0.9800 . ?
C34_1 H34C_1 0.9800 . ?
C35_1 C36_1 1.3900 . ?
C35_1 C42_6 1.3900 . ?
C35_1 C42_7 1.575(9) . ?
C36_1 C39_1 1.3900 . ?
C36_1 C35_7 1.426(9) . ?
C36_1 C37_1 1.512(2) . ?
C39_1 C40_7 1.384(8) . ?
C39_1 C40_6 1.3900 . ?
C39_1 H39_1 0.9500 . ?
C40_6 C41_7 1.366(11) . ?
C40_6 C41_6 1.3900 . ?
C40_6 H40_6 0.9500 . ?
C41_6 C42_7 1.368(12) . ?
C41_6 C42_6 1.3900 . ?
C41_6 C40_7 1.474(11) . ?
C41_6 H41_6 0.9500 . ?
C42_6 C35_7 1.287(10) . ?
C42_6 C43_6 1.521(4) . ?
C42_6 C41_7 1.558(11) . ?
C42_6 C43_7 1.661(8) . ?
C43_6 C43_7 0.822(9) . ?
C43_6 C44_7 1.215(7) . ?
C43_6 C44_6 1.511(5) . ?
C43_6 C42_7 1.629(9) . ?
C43_6 H43A_6 0.9900 . ?
C43_6 H43B_6 0.9900 . ?
C44_6 C43_7 0.875(8) . ?
C44_6 C44_7 1.556(8) . ?
C44_6 H44A_6 0.9800 . ?
C44_6 H44B_6 0.9800 . ?
C44_6 H44C_6 0.9800 . ?
C37_1 C38_1 1.514(3) . ?
C37_1 H37A_1 0.9900 . ?
C37_1 H37B_1 0.9900 . ?
C38_1 H38A_1 0.9800 . ?
C38_1 H38B_1 0.9800 . ?
C38_1 H38C_1 0.9800 . ?
C35_7 C42_7 1.411(10) . ?
C40_7 C41_7 1.354(11) . ?
C40_7 H40_7 0.9500 . ?
C41_7 C42_7 1.383(11) . ?
C41_7 H41_7 0.9500 . ?
C42_7 C43_7 1.518(11) . ?
C43_7 C44_7 1.477(10) . ?
C43_7 H43A_7 0.9900 . ?
C43_7 H43B_7 0.9900 . ?
C44_7 H44A_7 0.9800 . ?
C44_7 H44B_7 0.9800 . ?
C44_7 H44C_7 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
F4_41 C24_4 F5_41 113.1(8) . . ?
F4_41 C24_4 F6_4 112.9(9) . . ?
F5_41 C24_4 F6_4 85.3(7) . . ?
F4_41 C24_4 F5_4 91.1(7) . . ?
F5_41 C24_4 F5_4 26.2(3) . . ?
F6_4 C24_4 F5_4 107.2(8) . . ?
F4_41 C24_4 F4_4 13.0(5) . . ?
F5_41 C24_4 F4_4 125.4(8) . . ?
F6_4 C24_4 F4_4 107.1(11) . . ?
F5_4 C24_4 F4_4 104.0(8) . . ?
F4_41 C24_4 F6_41 105.4(8) . . ?
F5_41 C24_4 F6_41 102.6(7) . . ?
F6_4 C24_4 F6_41 17.3(4) . . ?
F5_4 C24_4 F6_41 123.9(8) . . ?
F4_4 C24_4 F6_41 96.7(9) . . ?
F4_41 C24_4 C20_1 117.4(8) . . ?
F5_41 C24_4 C20_1 111.6(9) . . ?
F6_4 C24_4 C20_1 112.2(7) . . ?
F5_4 C24_4 C20_1 114.0(8) . . ?
F4_4 C24_4 C20_1 111.7(8) . . ?
F6_41 C24_4 C20_1 105.0(7) . . ?
C24_4 F4_4 C24_41 4.0(8) . . ?
F5_41 F5_4 C24_4 70.5(10) . . ?
F5_41 F5_4 C24_41 66.0(8) . . ?
C24_4 F5_4 C24_41 4.6(8) . . ?
C24_41 F6_4 C24_4 4.5(7) . . ?
F6_4 C24_41 F5_41 88.1(7) . . ?
F6_4 C24_41 F4_41 111.5(9) . . ?
F5_41 C24_41 F4_41 104.8(7) . . ?
F6_4 C24_41 F6_41 18.5(4) . . ?
F5_41 C24_41 F6_41 106.6(6) . . ?
F4_41 C24_41 F6_41 104.7(9) . . ?
F6_4 C24_41 F5_4 107.8(7) . . ?
F5_41 C24_41 F5_4 24.9(3) . . ?
F4_41 C24_41 F5_4 83.4(6) . . ?
F6_41 C24_41 F5_4 125.3(7) . . ?
F6_4 C24_41 F4_4 106.7(7) . . ?
F5_41 C24_41 F4_4 116.7(7) . . ?
F4_41 C24_41 F4_4 12.4(5) . . ?
F6_41 C24_41 F4_4 96.8(7) . . ?
F5_4 C24_41 F4_4 95.8(6) . . ?
F6_4 C24_41 C20_1 121.5(8) . . ?
F5_41 C24_41 C20_1 113.5(7) . . ?
F4_41 C24_41 C20_1 113.6(7) . . ?
F6_41 C24_41 C20_1 112.8(6) . . ?
F5_4 C24_41 C20_1 112.5(7) . . ?
F4_4 C24_41 C20_1 109.3(7) . . ?
C24_4 F4_41 C24_41 3.5(10) . . ?
F5_4 F5_41 C24_4 83.4(10) . . ?
F5_4 F5_41 C24_41 89.1(10) . . ?
C24_4 F5_41 C24_41 5.9(8) . . ?
C24_41 F6_41 C24_4 4.0(7) . . ?
F4_411 C24_411 F5_411 109(2) . . ?
F4_411 C24_411 F6_411 104(2) . . ?
F5_411 C24_411 F6_411 109(2) . . ?
F4_411 C24_411 C20_1 107.5(17) . . ?
F5_411 C24_411 C20_1 113.4(16) . . ?
F6_411 C24_411 C20_1 113(2) . . ?
B2_1 C1_1 B1_1 101.95(14) . . ?
B2_1 C1_1 H1A_1 111.4 . . ?
B1_1 C1_1 H1A_1 111.4 . . ?
B2_1 C1_1 H1AB_1 111.4 . . ?
B1_1 C1_1 H1AB_1 111.4 . . ?
H1A_1 C1_1 H1AB_1 109.2 . . ?
N1_1 B1_1 C9_1 110.98(13) . . ?
N1_1 B1_1 C1_1 117.23(13) . . ?
C9_1 B1_1 C1_1 109.76(14) . . ?
N1_1 B1_1 C3_1 110.26(14) . . ?
C9_1 B1_1 C3_1 104.84(13) . . ?
C1_1 B1_1 C3_1 102.79(13) . . ?
C25_1 N1_1 C5_1 114.38(12) . . ?
C25_1 N1_1 B1_1 123.51(13) . . ?
C5_1 N1_1 B1_1 117.03(14) . . ?
C2_1 B2_1 C1_1 115.00(14) . . ?
C2_1 B2_1 C6_1 128.13(15) . . ?
C1_1 B2_1 C6_1 116.76(15) . . ?
C3_1 C2_1 C17_1 126.76(15) . . ?
C3_1 C2_1 B2_1 105.23(15) . . ?
C17_1 C2_1 B2_1 127.96(14) . . ?
C6_1 N3_1 C45_1 126.53(13) . . ?
C6_1 N3_1 C7_1 111.81(12) . . ?
C45_1 N3_1 C7_1 119.52(12) . . ?
N2_1 C3_1 C2_1 129.83(17) . . ?
N2_1 C3_1 B1_1 116.65(14) . . ?
C2_1 C3_1 B1_1 113.52(15) . . ?
C6_1 N4_1 C55_1 127.38(13) . . ?
C6_1 N4_1 C8_1 112.17(13) . . ?
C55_1 N4_1 C8_1 120.32(12) . . ?
N1_1 C5_1 C4_1 111.36(13) . . ?
N1_1 C5_1 H5A_1 109.4 . . ?
C4_1 C5_1 H5A_1 109.4 . . ?
N1_1 C5_1 H5AB_1 109.4 . . ?
C4_1 C5_1 H5AB_1 109.4 . . ?
H5A_1 C5_1 H5AB_1 108.0 . . ?
N4_1 C6_1 N3_1 109.34(13) . . ?
N4_1 C6_1 B2_1 125.11(13) . . ?
N3_1 C6_1 B2_1 124.61(13) . . ?
N3_1 C7_1 C8_1 102.57(12) . . ?
N3_1 C7_1 H7A_1 111.3 . . ?
C8_1 C7_1 H7A_1 111.3 . . ?
N3_1 C7_1 H7AB_1 111.3 . . ?
C8_1 C7_1 H7AB_1 111.3 . . ?
H7A_1 C7_1 H7AB_1 109.2 . . ?
N4_1 C8_1 C7_1 102.12(12) . . ?
N4_1 C8_1 H8A_1 111.3 . . ?
C7_1 C8_1 H8A_1 111.3 . . ?
N4_1 C8_1 H8AB_1 111.3 . . ?
C7_1 C8_1 H8AB_1 111.3 . . ?
H8A_1 C8_1 H8AB_1 109.2 . . ?
N2_1 C4_1 C5_1 110.93(14) . . ?
N2_1 C4_1 H4A_1 109.5 . . ?
C5_1 C4_1 H4A_1 109.5 . . ?
N2_1 C4_1 H4AB_1 109.5 . . ?
C5_1 C4_1 H4AB_1 109.5 . . ?
H4A_1 C4_1 H4AB_1 108.0 . . ?
C3_1 N2_1 C35_1 124.47(17) . . ?
C3_1 N2_1 C4_1 116.32(15) . . ?
C35_1 N2_1 C4_1 119.14(17) . . ?
C3_1 N2_1 C35_7 132.1(4) . . ?
C35_1 N2_1 C35_7 8.1(4) . . ?
C4_1 N2_1 C35_7 111.3(4) . . ?
C10_1 C9_1 B1_1 176.2(2) . . ?
C9_1 C10_1 C11_1 178.5(2) . . ?
C16_1 C11_1 C12_1 118.01(15) . . ?
C16_1 C11_1 C10_1 121.56(16) . . ?
C12_1 C11_1 C10_1 120.42(16) . . ?
C13_1 C12_1 C11_1 120.94(17) . . ?
C13_1 C12_1 H12_1 119.5 . . ?
C11_1 C12_1 H12_1 119.5 . . ?
C12_1 C13_1 C14_1 119.99(16) . . ?
C12_1 C13_1 H13_1 120.0 . . ?
C14_1 C13_1 H13_1 120.0 . . ?
C15_1 C14_1 C13_1 120.13(15) . . ?
C15_1 C14_1 C23_1 121.48(16) . . ?
C13_1 C14_1 C23_1 118.39(15) . . ?
C16_1 C15_1 C14_1 119.88(17) . . ?
C16_1 C15_1 H15_1 120.1 . . ?
C14_1 C15_1 H15_1 120.1 . . ?
C15_1 C16_1 C11_1 121.04(16) . . ?
C15_1 C16_1 H16_1 119.5 . . ?
C11_1 C16_1 H16_1 119.5 . . ?
C22_1 C17_1 C18_1 116.76(17) . . ?
C22_1 C17_1 C2_1 122.56(15) . . ?
C18_1 C17_1 C2_1 120.67(15) . . ?
C19_1 C18_1 C17_1 121.93(18) . . ?
C19_1 C18_1 H18_1 119.0 . . ?
C17_1 C18_1 H18_1 119.0 . . ?
C20_1 C19_1 C18_1 119.99(18) . . ?
C20_1 C19_1 H19_1 120.0 . . ?
C18_1 C19_1 H19_1 120.0 . . ?
C19_1 C20_1 C21_1 119.16(18) . . ?
C19_1 C20_1 C24_41 119.5(4) . . ?
C21_1 C20_1 C24_41 121.3(4) . . ?
C19_1 C20_1 C24_411 120.0(12) . . ?
C21_1 C20_1 C24_411 119.9(12) . . ?
C19_1 C20_1 C24_4 123.1(5) . . ?
C21_1 C20_1 C24_4 117.5(5) . . ?
C24_41 C20_1 C24_4 4.9(7) . . ?
C22_1 C21_1 C20_1 120.23(18) . . ?
C22_1 C21_1 H21_1 119.9 . . ?
C20_1 C21_1 H21_1 119.9 . . ?
C21_1 C22_1 C17_1 121.91(17) . . ?
C21_1 C22_1 H22_1 119.0 . . ?
C17_1 C22_1 H22_1 119.0 . . ?
F3_51 C23_1 F2_5 114.3(12) . . ?
F3_51 C23_1 F1_51 106.8(12) . . ?
F2_5 C23_1 F1_51 90.4(10) . . ?
F3_51 C23_1 F2_51 107.1(15) . . ?
F2_5 C23_1 F2_51 10.4(12) . . ?
F1_51 C23_1 F2_51 99.9(13) . . ?
F3_51 C23_1 F1_5 92.0(12) . . ?
F2_5 C23_1 F1_5 107.9(4) . . ?
F1_51 C23_1 F1_5 19.1(10) . . ?
F2_51 C23_1 F1_5 116.6(9) . . ?
F3_51 C23_1 F3_5 12.3(16) . . ?
F2_5 C23_1 F3_5 106.6(6) . . ?
F1_51 C23_1 F3_5 117.5(10) . . ?
F2_51 C23_1 F3_5 98.2(10) . . ?
F1_5 C23_1 F3_5 103.9(4) . . ?
F3_51 C23_1 C14_1 115.0(11) . . ?
F2_5 C23_1 C14_1 113.7(4) . . ?
F1_51 C23_1 C14_1 114.0(8) . . ?
F2_51 C23_1 C14_1 112.9(9) . . ?
F1_5 C23_1 C14_1 111.7(3) . . ?
F3_5 C23_1 C14_1 112.4(4) . . ?
C46_1 C45_1 C52_1 122.20(14) . . ?
C46_1 C45_1 N3_1 118.97(15) . . ?
C52_1 C45_1 N3_1 118.57(15) . . ?
C45_1 C46_1 C49_1 117.44(17) . . ?
C45_1 C46_1 C47_8 124.07(18) . . ?
C49_1 C46_1 C47_8 118.48(19) . . ?
C45_1 C46_1 C47_81 113.1(8) . . ?
C49_1 C46_1 C47_81 127.6(10) . . ?
C47_8 C46_1 C47_81 17.3(10) . . ?
C48_81 C47_8 C46_1 132.5(14) . . ?
C48_81 C47_8 C48_8 71.3(15) . . ?
C46_1 C47_8 C48_8 112.4(3) . . ?
C48_81 C47_8 H47A_8 113.9 . . ?
C46_1 C47_8 H47A_8 109.1 . . ?
C48_8 C47_8 H47A_8 109.1 . . ?
C48_81 C47_8 H47B_8 38.6 . . ?
C46_1 C47_8 H47B_8 109.1 . . ?
C48_8 C47_8 H47B_8 109.1 . . ?
H47A_8 C47_8 H47B_8 107.8 . . ?
C47_81 C48_8 C47_8 17.2(12) . . ?
C47_81 C48_8 C48_81 53.9(12) . . ?
C47_8 C48_8 C48_81 37.8(5) . . ?
C47_81 C48_8 H48A_8 112.1 . . ?
C47_8 C48_8 H48A_8 109.5 . . ?
C48_81 C48_8 H48A_8 85.2 . . ?
C47_81 C48_8 H48B_8 121.7 . . ?
C47_8 C48_8 H48B_8 109.5 . . ?
C48_81 C48_8 H48B_8 92.1 . . ?
H48A_8 C48_8 H48B_8 109.5 . . ?
C47_81 C48_8 H48C_8 93.0 . . ?
C47_8 C48_8 H48C_8 109.5 . . ?
C48_81 C48_8 H48C_8 146.8 . . ?
H48A_8 C48_8 H48C_8 109.5 . . ?
H48B_8 C48_8 H48C_8 109.5 . . ?
C48_81 C47_81 C48_8 64.7(16) . . ?
C48_81 C47_81 C46_1 105(3) . . ?
C48_8 C47_81 C46_1 114(2) . . ?
C48_81 C47_81 H47A_81 110.7 . . ?
C48_8 C47_81 H47A_81 134.3 . . ?
C46_1 C47_81 H47A_81 110.7 . . ?
C48_81 C47_81 H47B_81 110.7 . . ?
C48_8 C47_81 H47B_81 46.9 . . ?
C46_1 C47_81 H47B_81 110.7 . . ?
H47A_81 C47_81 H47B_81 108.8 . . ?
C47_8 C48_81 C47_81 12(2) . . ?
C47_8 C48_81 C48_8 70.9(14) . . ?
C47_81 C48_81 C48_8 61(2) . . ?
C47_8 C48_81 H48A_81 115.1 . . ?
C47_81 C48_81 H48A_81 109.5 . . ?
C48_8 C48_81 H48A_81 110.7 . . ?
C47_8 C48_81 H48B_81 97.0 . . ?
C47_81 C48_81 H48B_81 109.5 . . ?
C48_8 C48_81 H48B_81 139.4 . . ?
H48A_81 C48_81 H48B_81 109.5 . . ?
C47_8 C48_81 H48C_81 115.5 . . ?
C47_81 C48_81 H48C_81 109.5 . . ?
C48_8 C48_81 H48C_81 50.6 . . ?
H48A_81 C48_81 H48C_81 109.5 . . ?
H48B_81 C48_81 H48C_81 109.5 . . ?
C50_1 C49_1 C46_1 121.30(17) . . ?
C50_1 C49_1 H49_1 119.3 . . ?
C46_1 C49_1 H49_1 119.3 . . ?
C49_1 C50_1 C51_1 120.41(15) . . ?
C49_1 C50_1 H50_1 119.8 . . ?
C51_1 C50_1 H50_1 119.8 . . ?
C50_1 C51_1 C52_1 120.91(17) . . ?
C50_1 C51_1 H51_1 119.5 . . ?
C52_1 C51_1 H51_1 119.5 . . ?
C51_1 C52_1 C45_1 117.71(16) . . ?
C51_1 C52_1 C53_1 120.16(16) . . ?
C45_1 C52_1 C53_1 122.09(14) . . ?
C52_1 C53_1 C54_1 115.24(14) . . ?
C52_1 C53_1 H53A_1 108.5 . . ?
C54_1 C53_1 H53A_1 108.5 . . ?
C52_1 C53_1 H53B_1 108.5 . . ?
C54_1 C53_1 H53B_1 108.5 . . ?
H53A_1 C53_1 H53B_1 107.5 . . ?
C53_1 C54_1 H54A_1 109.5 . . ?
C53_1 C54_1 H54B_1 109.5 . . ?
H54A_1 C54_1 H54B_1 109.5 . . ?
C53_1 C54_1 H54C_1 109.5 . . ?
H54A_1 C54_1 H54C_1 109.5 . . ?
H54B_1 C54_1 H54C_1 109.5 . . ?
C56_1 C55_1 C62_1 123.22(15) . . ?
C56_1 C55_1 N4_1 117.52(15) . . ?
C62_1 C55_1 N4_1 119.21(16) . . ?
C55_1 C56_1 C59_1 117.12(18) . . ?
C55_1 C56_1 C57_1 123.40(15) . . ?
C59_1 C56_1 C57_1 119.48(18) . . ?
C56_1 C57_1 C58_1 113.62(16) . . ?
C56_1 C57_1 H57A_1 108.8 . . ?
C58_1 C57_1 H57A_1 108.8 . . ?
C56_1 C57_1 H57B_1 108.8 . . ?
C58_1 C57_1 H57B_1 108.8 . . ?
H57A_1 C57_1 H57B_1 107.7 . . ?
C57_1 C58_1 H58A_1 109.5 . . ?
C57_1 C58_1 H58B_1 109.5 . . ?
H58A_1 C58_1 H58B_1 109.5 . . ?
C57_1 C58_1 H58C_1 109.5 . . ?
H58A_1 C58_1 H58C_1 109.5 . . ?
H58B_1 C58_1 H58C_1 109.5 . . ?
C60_1 C59_1 C56_1 120.8(2) . . ?
C60_1 C59_1 H59_1 119.6 . . ?
C56_1 C59_1 H59_1 119.6 . . ?
C61_1 C60_1 C59_1 120.58(17) . . ?
C61_1 C60_1 H60_1 119.7 . . ?
C59_1 C60_1 H60_1 119.7 . . ?
C60_1 C61_1 C62_1 121.49(19) . . ?
C60_1 C61_1 H61_1 119.3 . . ?
C62_1 C61_1 H61_1 119.3 . . ?
C61_1 C62_1 C55_1 116.71(18) . . ?
C61_1 C62_1 C63_1 120.92(17) . . ?
C55_1 C62_1 C63_1 122.37(15) . . ?
C62_1 C63_1 C64_1 115.15(16) . . ?
C62_1 C63_1 H63A_1 108.5 . . ?
C64_1 C63_1 H63A_1 108.5 . . ?
C62_1 C63_1 H63B_1 108.5 . . ?
C64_1 C63_1 H63B_1 108.5 . . ?
H63A_1 C63_1 H63B_1 107.5 . . ?
C63_1 C64_1 H64A_1 109.5 . . ?
C63_1 C64_1 H64B_1 109.5 . . ?
H64A_1 C64_1 H64B_1 109.5 . . ?
C63_1 C64_1 H64C_1 109.5 . . ?
H64A_1 C64_1 H64C_1 109.5 . . ?
H64B_1 C64_1 H64C_1 109.5 . . ?
C26_1 C25_1 C32_1 120.0 . . ?
C26_1 C25_1 N1_1 118.07(9) . . ?
C32_1 C25_1 N1_1 121.92(9) . . ?
C25_1 C26_1 C29_1 120.0 . . ?
C25_1 C26_1 C27_3 118.82(16) . . ?
C29_1 C26_1 C27_3 119.68(15) . . ?
C25_1 C26_1 C27_2 123.04(19) . . ?
C29_1 C26_1 C27_2 114.1(2) . . ?
C27_3 C26_1 C27_2 29.56(19) . . ?
C26_1 C29_1 C30_1 120.0 . . ?
C26_1 C29_1 H29_1 120.0 . . ?
C30_1 C29_1 H29_1 120.0 . . ?
C31_1 C30_1 C29_1 120.0 . . ?
C31_1 C30_1 H30_1 120.0 . . ?
C29_1 C30_1 H30_1 120.0 . . ?
C30_1 C31_1 C32_1 120.0 . . ?
C30_1 C31_1 H31_1 120.0 . . ?
C32_1 C31_1 H31_1 120.0 . . ?
C31_1 C32_1 C25_1 120.0 . . ?
C31_1 C32_1 C33_1 117.53(9) . . ?
C25_1 C32_1 C33_1 122.43(9) . . ?
C27_3 C27_2 C28_3 125.5(8) . . ?
C27_3 C27_2 C28_2 37.4(5) . . ?
C28_3 C27_2 C28_2 101.2(5) . . ?
C27_3 C27_2 C26_1 73.7(5) . . ?
C28_3 C27_2 C26_1 156.0(6) . . ?
C28_2 C27_2 C26_1 102.5(4) . . ?
C27_3 C27_2 H27A_2 100.2 . . ?
C28_3 C27_2 H27A_2 55.3 . . ?
C28_2 C27_2 H27A_2 111.3 . . ?
C26_1 C27_2 H27A_2 111.3 . . ?
C27_3 C27_2 H27B_2 144.8 . . ?
C28_3 C27_2 H27B_2 62.8 . . ?
C28_2 C27_2 H27B_2 111.3 . . ?
C26_1 C27_2 H27B_2 111.3 . . ?
H27A_2 C27_2 H27B_2 109.2 . . ?
C27_3 C28_2 C27_2 28.4(3) . . ?
C27_3 C28_2 C28_3 51.6(4) . . ?
C27_2 C28_2 C28_3 27.6(2) . . ?
C27_3 C28_2 H28A_2 129.3 . . ?
C27_2 C28_2 H28A_2 109.5 . . ?
C28_3 C28_2 H28A_2 81.9 . . ?
C27_3 C28_2 H28B_2 82.5 . . ?
C27_2 C28_2 H28B_2 109.5 . . ?
C28_3 C28_2 H28B_2 119.3 . . ?
H28A_2 C28_2 H28B_2 109.5 . . ?
C27_3 C28_2 H28C_2 112.2 . . ?
C27_2 C28_2 H28C_2 109.5 . . ?
C28_3 C28_2 H28C_2 122.5 . . ?
H28A_2 C28_2 H28C_2 109.5 . . ?
H28B_2 C28_2 H28C_2 109.5 . . ?
C27_2 C27_3 C28_2 114.2(7) . . ?
C27_2 C27_3 C28_3 29.2(5) . . ?
C28_2 C27_3 C28_3 96.8(4) . . ?
C27_2 C27_3 C26_1 76.7(5) . . ?
C28_2 C27_3 C26_1 139.7(4) . . ?
C28_3 C27_3 C26_1 104.8(3) . . ?
C27_2 C27_3 H27A_3 114.5 . . ?
C28_2 C27_3 H27A_3 28.9 . . ?
C28_3 C27_3 H27A_3 110.8 . . ?
C26_1 C27_3 H27A_3 110.8 . . ?
C27_2 C27_3 H27B_3 129.6 . . ?
C28_2 C27_3 H27B_3 92.1 . . ?
C28_3 C27_3 H27B_3 110.8 . . ?
C26_1 C27_3 H27B_3 110.8 . . ?
H27A_3 C27_3 H27B_3 108.9 . . ?
C27_2 C28_3 C27_3 25.3(4) . . ?
C27_2 C28_3 C28_2 51.1(4) . . ?
C27_3 C28_3 C28_2 31.6(2) . . ?
C27_2 C28_3 H28A_3 133.2 . . ?
C27_3 C28_3 H28A_3 109.5 . . ?
C28_2 C28_3 H28A_3 82.4 . . ?
C27_2 C28_3 H28B_3 90.1 . . ?
C27_3 C28_3 H28B_3 109.5 . . ?
C28_2 C28_3 H28B_3 105.1 . . ?
H28A_3 C28_3 H28B_3 109.5 . . ?
C27_2 C28_3 H28C_3 102.5 . . ?
C27_3 C28_3 H28C_3 109.5 . . ?
C28_2 C28_3 H28C_3 136.3 . . ?
H28A_3 C28_3 H28C_3 109.5 . . ?
H28B_3 C28_3 H28C_3 109.5 . . ?
C32_1 C33_1 C34_1 112.93(13) . . ?
C32_1 C33_1 H33A_1 109.0 . . ?
C34_1 C33_1 H33A_1 109.0 . . ?
C32_1 C33_1 H33B_1 109.0 . . ?
C34_1 C33_1 H33B_1 109.0 . . ?
H33A_1 C33_1 H33B_1 107.8 . . ?
C33_1 C34_1 H34A_1 109.5 . . ?
C33_1 C34_1 H34B_1 109.5 . . ?
H34A_1 C34_1 H34B_1 109.5 . . ?
C33_1 C34_1 H34C_1 109.5 . . ?
H34A_1 C34_1 H34C_1 109.5 . . ?
H34B_1 C34_1 H34C_1 109.5 . . ?
C36_1 C35_1 C42_6 120.0 . . ?
C36_1 C35_1 N2_1 122.17(16) . . ?
C42_6 C35_1 N2_1 117.76(16) . . ?
C36_1 C35_1 C42_7 116.4(4) . . ?
C42_6 C35_1 C42_7 17.5(4) . . ?
N2_1 C35_1 C42_7 117.6(4) . . ?
C35_1 C36_1 C39_1 120.0 . . ?
C35_1 C36_1 C35_7 9.3(4) . . ?
C39_1 C36_1 C35_7 114.6(4) . . ?
C35_1 C36_1 C37_1 117.51(13) . . ?
C39_1 C36_1 C37_1 122.45(13) . . ?
C35_7 C36_1 C37_1 122.6(4) . . ?
C40_7 C39_1 C40_6 11.6(5) . . ?
C40_7 C39_1 C36_1 121.3(5) . . ?
C40_6 C39_1 C36_1 120.0 . . ?
C40_7 C39_1 H39_1 117.4 . . ?
C40_6 C39_1 H39_1 120.0 . . ?
C36_1 C39_1 H39_1 120.0 . . ?
C41_7 C40_6 C39_1 119.8(4) . . ?
C41_7 C40_6 C41_6 20.4(4) . . ?
C39_1 C40_6 C41_6 120.0 . . ?
C41_7 C40_6 H40_6 116.2 . . ?
C39_1 C40_6 H40_6 120.0 . . ?
C41_6 C40_6 H40_6 120.0 . . ?
C42_7 C41_6 C42_6 20.3(4) . . ?
C42_7 C41_6 C40_6 120.8(3) . . ?
C42_6 C41_6 C40_6 120.0 . . ?
C42_7 C41_6 C40_7 115.8(5) . . ?
C42_6 C41_6 C40_7 119.2(3) . . ?
C40_6 C41_6 C40_7 10.7(5) . . ?
C42_7 C41_6 H41_6 115.2 . . ?
C42_6 C41_6 H41_6 120.0 . . ?
C40_6 C41_6 H41_6 120.0 . . ?
C40_7 C41_6 H41_6 119.7 . . ?
C35_7 C42_6 C41_6 117.5(4) . . ?
C35_7 C42_6 C35_1 8.9(5) . . ?
C41_6 C42_6 C35_1 120.0 . . ?
C35_7 C42_6 C43_6 124.4(5) . . ?
C41_6 C42_6 C43_6 118.0(2) . . ?
C35_1 C42_6 C43_6 121.7(2) . . ?
C35_7 C42_6 C41_7 110.6(5) . . ?
C41_6 C42_6 C41_7 17.9(3) . . ?
C35_1 C42_6 C41_7 115.8(3) . . ?
C43_6 C42_6 C41_7 121.0(3) . . ?
C35_7 C42_6 C43_7 119.6(5) . . ?
C41_6 C42_6 C43_7 112.0(3) . . ?
C35_1 C42_6 C43_7 122.3(3) . . ?
C43_6 C42_6 C43_7 29.5(3) . . ?
C41_7 C42_6 C43_7 105.7(5) . . ?
C43_7 C43_6 C44_7 90.8(7) . . ?
C43_7 C43_6 C44_6 28.0(6) . . ?
C44_7 C43_6 C44_6 68.6(4) . . ?
C43_7 C43_6 C42_6 84.7(7) . . ?
C44_7 C43_6 C42_6 133.7(5) . . ?
C44_6 C43_6 C42_6 112.3(3) . . ?
C43_7 C43_6 C42_7 67.5(7) . . ?
C44_7 C43_6 C42_7 128.0(6) . . ?
C44_6 C43_6 C42_7 94.9(4) . . ?
C42_6 C43_6 C42_7 17.4(3) . . ?
C43_7 C43_6 H43A_6 125.7 . . ?
C44_7 C43_6 H43A_6 41.4 . . ?
C44_6 C43_6 H43A_6 109.2 . . ?
C42_6 C43_6 H43A_6 109.2 . . ?
C42_7 C43_6 H43A_6 116.5 . . ?
C43_7 C43_6 H43B_6 116.5 . . ?
C44_7 C43_6 H43B_6 113.9 . . ?
C44_6 C43_6 H43B_6 109.2 . . ?
C42_6 C43_6 H43B_6 109.2 . . ?
C42_7 C43_6 H43B_6 118.1 . . ?
H43A_6 C43_6 H43B_6 107.9 . . ?
C43_7 C44_6 C43_6 26.2(7) . . ?
C43_7 C44_6 C44_7 68.3(6) . . ?
C43_6 C44_6 C44_7 46.7(3) . . ?
C43_7 C44_6 H44A_6 135.4 . . ?
C43_6 C44_6 H44A_6 109.5 . . ?
C44_7 C44_6 H44A_6 75.8 . . ?
C43_7 C44_6 H44B_6 97.7 . . ?
C43_6 C44_6 H44B_6 109.5 . . ?
C44_7 C44_6 H44B_6 92.1 . . ?
H44A_6 C44_6 H44B_6 109.5 . . ?
C43_7 C44_6 H44C_6 93.0 . . ?
C43_6 C44_6 H44C_6 109.5 . . ?
C44_7 C44_6 H44C_6 153.5 . . ?
H44A_6 C44_6 H44C_6 109.5 . . ?
H44B_6 C44_6 H44C_6 109.5 . . ?
C36_1 C37_1 C38_1 115.78(18) . . ?
C36_1 C37_1 H37A_1 108.3 . . ?
C38_1 C37_1 H37A_1 108.3 . . ?
C36_1 C37_1 H37B_1 108.3 . . ?
C38_1 C37_1 H37B_1 108.3 . . ?
H37A_1 C37_1 H37B_1 107.4 . . ?
C37_1 C38_1 H38A_1 109.5 . . ?
C37_1 C38_1 H38B_1 109.5 . . ?
H38A_1 C38_1 H38B_1 109.5 . . ?
C37_1 C38_1 H38C_1 109.5 . . ?
H38A_1 C38_1 H38C_1 109.5 . . ?
H38B_1 C38_1 H38C_1 109.5 . . ?
C42_6 C35_7 C42_7 20.1(4) . . ?
C42_6 C35_7 C36_1 125.0(7) . . ?
C42_7 C35_7 C36_1 125.4(7) . . ?
C42_6 C35_7 N2_1 117.5(6) . . ?
C42_7 C35_7 N2_1 121.7(7) . . ?
C36_1 C35_7 N2_1 112.9(6) . . ?
C41_7 C40_7 C39_1 121.1(7) . . ?
C41_7 C40_7 C41_6 19.3(4) . . ?
C39_1 C40_7 C41_6 114.8(7) . . ?
C41_7 C40_7 H40_7 119.4 . . ?
C39_1 C40_7 H40_7 119.5 . . ?
C41_6 C40_7 H40_7 122.2 . . ?
C40_7 C41_7 C40_6 11.8(5) . . ?
C40_7 C41_7 C42_7 123.3(7) . . ?
C40_6 C41_7 C42_7 121.5(6) . . ?
C40_7 C41_7 C42_6 115.9(6) . . ?
C40_6 C41_7 C42_6 110.7(6) . . ?
C42_7 C41_7 C42_6 17.8(4) . . ?
C40_7 C41_7 H41_7 118.4 . . ?
C40_6 C41_7 H41_7 118.7 . . ?
C42_7 C41_7 H41_7 118.4 . . ?
C42_6 C41_7 H41_7 122.9 . . ?
C41_6 C42_7 C41_7 20.4(4) . . ?
C41_6 C42_7 C35_7 110.9(7) . . ?
C41_7 C42_7 C35_7 114.1(7) . . ?
C41_6 C42_7 C43_7 122.7(6) . . ?
C41_7 C42_7 C43_7 124.5(7) . . ?
C35_7 C42_7 C43_7 121.4(8) . . ?
C41_6 C42_7 C35_1 109.6(6) . . ?
C41_7 C42_7 C35_1 115.1(6) . . ?
C35_7 C42_7 C35_1 6.3(4) . . ?
C43_7 C42_7 C35_1 119.7(7) . . ?
C41_6 C42_7 C43_6 112.5(5) . . ?
C41_7 C42_7 C43_6 125.6(6) . . ?
C35_7 C42_7 C43_6 109.5(7) . . ?
C43_7 C42_7 C43_6 30.0(4) . . ?
C35_1 C42_7 C43_6 105.1(6) . . ?
C43_6 C43_7 C44_6 125.8(11) . . ?
C43_6 C43_7 C44_7 55.4(6) . . ?
C44_6 C43_7 C44_7 78.3(6) . . ?
C43_6 C43_7 C42_7 82.5(8) . . ?
C44_6 C43_7 C42_7 149.6(11) . . ?
C44_7 C43_7 C42_7 117.6(7) . . ?
C43_6 C43_7 C42_6 65.8(6) . . ?
C44_6 C43_7 C42_6 165.7(11) . . ?
C44_7 C43_7 C42_6 106.6(6) . . ?
C42_7 C43_7 C42_6 16.9(4) . . ?
C43_6 C43_7 H43A_7 81.0 . . ?
C44_6 C43_7 H43A_7 89.4 . . ?
C44_7 C43_7 H43A_7 107.9 . . ?
C42_7 C43_7 H43A_7 107.9 . . ?
C42_6 C43_7 H43A_7 101.5 . . ?
C43_6 C43_7 H43B_7 163.3 . . ?
C44_6 C43_7 H43B_7 41.9 . . ?
C44_7 C43_7 H43B_7 107.9 . . ?
C42_7 C43_7 H43B_7 107.9 . . ?
C42_6 C43_7 H43B_7 124.7 . . ?
H43A_7 C43_7 H43B_7 107.2 . . ?
C43_6 C44_7 C43_7 33.8(4) . . ?
C43_6 C44_7 C44_6 64.7(4) . . ?
C43_7 C44_7 C44_6 33.4(3) . . ?
C43_6 C44_7 H44A_7 126.7 . . ?
C43_7 C44_7 H44A_7 109.5 . . ?
C44_6 C44_7 H44A_7 78.5 . . ?
C43_6 C44_7 H44B_7 75.9 . . ?
C43_7 C44_7 H44B_7 109.5 . . ?
C44_6 C44_7 H44B_7 133.8 . . ?
H44A_7 C44_7 H44B_7 109.5 . . ?
C43_6 C44_7 H44C_7 118.4 . . ?
C43_7 C44_7 H44C_7 109.5 . . ?
C44_6 C44_7 H44C_7 110.1 . . ?
H44A_7 C44_7 H44C_7 109.5 . . ?
H44B_7 C44_7 H44C_7 109.5 . . ?

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
F4_41 C24_4 F4_4 C24_41 165(10) . . . . ?
F5_41 C24_4 F4_4 C24_41 143(11) . . . . ?
F6_4 C24_4 F4_4 C24_41 46(10) . . . . ?
F5_4 C24_4 F4_4 C24_41 160(10) . . . . ?
F6_41 C24_4 F4_4 C24_41 32(10) . . . . ?
C20_1 C24_4 F4_4 C24_41 -77(10) . . . . ?
F4_41 C24_4 F5_4 F5_41 -148.7(11) . . . . ?
F6_4 C24_4 F5_4 F5_41 -34.3(10) . . . . ?
F4_4 C24_4 F5_4 F5_41 -147.6(12) . . . . ?
F6_41 C24_4 F5_4 F5_41 -39.3(11) . . . . ?
C20_1 C24_4 F5_4 F5_41 90.5(11) . . . . ?
F4_41 C24_4 F5_4 C24_41 -163(10) . . . . ?
F5_41 C24_4 F5_4 C24_41 -15(9) . . . . ?
F6_4 C24_4 F5_4 C24_41 -49(9) . . . . ?
F4_4 C24_4 F5_4 C24_41 -162(10) . . . . ?
F6_41 C24_4 F5_4 C24_41 -54(9) . . . . ?
C20_1 C24_4 F5_4 C24_41 76(9) . . . . ?
F4_41 C24_4 F6_4 C24_41 -143(13) . . . . ?
F5_41 C24_4 F6_4 C24_41 103(13) . . . . ?
F5_4 C24_4 F6_4 C24_41 118(13) . . . . ?
F4_4 C24_4 F6_4 C24_41 -131(13) . . . . ?
F6_41 C24_4 F6_4 C24_41 -76(13) . . . . ?
C20_1 C24_4 F6_4 C24_41 -8(12) . . . . ?
C24_4 F6_4 C24_41 F5_41 -73(13) . . . . ?
C24_4 F6_4 C24_41 F4_41 33(12) . . . . ?
C24_4 F6_4 C24_41 F6_41 104(13) . . . . ?
C24_4 F6_4 C24_41 F5_4 -57(13) . . . . ?
C24_4 F6_4 C24_41 F4_4 45(13) . . . . ?
C24_4 F6_4 C24_41 C20_1 171(14) . . . . ?
F5_41 F5_4 C24_41 F6_4 -39.1(11) . . . . ?
C24_4 F5_4 C24_41 F6_4 126(10) . . . . ?
C24_4 F5_4 C24_41 F5_41 165(9) . . . . ?
F5_41 F5_4 C24_41 F4_41 -149.6(9) . . . . ?
C24_4 F5_4 C24_41 F4_41 15(9) . . . . ?
F5_41 F5_4 C24_41 F6_41 -46.2(12) . . . . ?
C24_4 F5_4 C24_41 F6_41 119(10) . . . . ?
F5_41 F5_4 C24_41 F4_4 -148.7(9) . . . . ?
C24_4 F5_4 C24_41 F4_4 16(9) . . . . ?
F5_41 F5_4 C24_41 C20_1 97.6(10) . . . . ?
C24_4 F5_4 C24_41 C20_1 -98(9) . . . . ?
C24_4 F4_4 C24_41 F6_4 -129(10) . . . . ?
C24_4 F4_4 C24_41 F5_41 -33(10) . . . . ?
C24_4 F4_4 C24_41 F4_41 -15(10) . . . . ?
C24_4 F4_4 C24_41 F6_41 -145(10) . . . . ?
C24_4 F4_4 C24_41 F5_4 -19(10) . . . . ?
C24_4 F4_4 C24_41 C20_1 98(10) . . . . ?
F5_41 C24_4 F4_41 C24_41 141(13) . . . . ?
F6_4 C24_4 F4_41 C24_41 46(12) . . . . ?
F5_4 C24_4 F4_41 C24_41 156(13) . . . . ?
F4_4 C24_4 F4_41 C24_41 -20(13) . . . . ?
F6_41 C24_4 F4_41 C24_41 30(12) . . . . ?
C20_1 C24_4 F4_41 C24_41 -86(13) . . . . ?
F6_4 C24_41 F4_41 C24_4 -130(13) . . . . ?
F5_41 C24_41 F4_41 C24_4 -36(12) . . . . ?
F6_41 C24_41 F4_41 C24_4 -148(13) . . . . ?
F5_4 C24_41 F4_41 C24_4 -23(12) . . . . ?
F4_4 C24_41 F4_41 C24_4 161(13) . . . . ?
C20_1 C24_41 F4_41 C24_4 89(13) . . . . ?
C24_41 F5_4 F5_41 C24_4 1.3(8) . . . . ?
C24_4 F5_4 F5_41 C24_41 -1.3(8) . . . . ?
F4_41 C24_4 F5_41 F5_4 34.4(12) . . . . ?
F6_4 C24_4 F5_41 F5_4 147.3(10) . . . . ?
F4_4 C24_4 F5_41 F5_4 39.6(15) . . . . ?
F6_41 C24_4 F5_41 F5_4 147.4(9) . . . . ?
C20_1 C24_4 F5_41 F5_4 -100.7(10) . . . . ?
F4_41 C24_4 F5_41 C24_41 -158(9) . . . . ?
F6_4 C24_4 F5_41 C24_41 -45(8) . . . . ?
F5_4 C24_4 F5_41 C24_41 168(8) . . . . ?
F4_4 C24_4 F5_41 C24_41 -153(9) . . . . ?
F6_41 C24_4 F5_41 C24_41 -45(8) . . . . ?
C20_1 C24_4 F5_41 C24_41 67(8) . . . . ?
F6_4 C24_41 F5_41 F5_4 143.1(10) . . . . ?
F4_41 C24_41 F5_41 F5_4 31.4(10) . . . . ?
F6_41 C24_41 F5_41 F5_4 142.1(10) . . . . ?
F4_4 C24_41 F5_41 F5_4 35.3(10) . . . . ?
C20_1 C24_41 F5_41 F5_4 -93.2(10) . . . . ?
F6_4 C24_41 F5_41 C24_4 131(8) . . . . ?
F4_41 C24_41 F5_41 C24_4 19(7) . . . . ?
F6_41 C24_41 F5_41 C24_4 130(8) . . . . ?
F5_4 C24_41 F5_41 C24_4 -12(8) . . . . ?
F4_4 C24_41 F5_41 C24_4 23(7) . . . . ?
C20_1 C24_41 F5_41 C24_4 -106(8) . . . . ?
F6_4 C24_41 F6_41 C24_4 -91(13) . . . . ?
F5_41 C24_41 F6_41 C24_4 -88(12) . . . . ?
F4_41 C24_41 F6_41 C24_4 23(12) . . . . ?
F5_4 C24_41 F6_41 C24_4 -70(12) . . . . ?
F4_4 C24_41 F6_41 C24_4 32(12) . . . . ?
C20_1 C24_41 F6_41 C24_4 147(13) . . . . ?
F4_41 C24_4 F6_41 C24_41 -155(13) . . . . ?
F5_41 C24_4 F6_41 C24_41 86(12) . . . . ?
F6_4 C24_4 F6_41 C24_41 87(13) . . . . ?
F5_4 C24_4 F6_41 C24_41 103(13) . . . . ?
F4_4 C24_4 F6_41 C24_41 -145(13) . . . . ?
C20_1 C24_4 F6_41 C24_41 -31(12) . . . . ?
B2_1 C1_1 B1_1 N1_1 -132.52(14) . . . . ?
B2_1 C1_1 B1_1 C9_1 99.70(15) . . . . ?
B2_1 C1_1 B1_1 C3_1 -11.44(14) . . . . ?
C9_1 B1_1 N1_1 C25_1 118.42(16) . . . . ?
C1_1 B1_1 N1_1 C25_1 -8.8(2) . . . . ?
C3_1 B1_1 N1_1 C25_1 -125.86(15) . . . . ?
C9_1 B1_1 N1_1 C5_1 -88.26(18) . . . . ?
C1_1 B1_1 N1_1 C5_1 144.54(15) . . . . ?
C3_1 B1_1 N1_1 C5_1 27.46(18) . . . . ?
B1_1 C1_1 B2_1 C2_1 9.42(17) . . . . ?
B1_1 C1_1 B2_1 C6_1 -167.00(12) . . . . ?
C1_1 B2_1 C2_1 C3_1 -2.45(17) . . . . ?
C6_1 B2_1 C2_1 C3_1 173.49(14) . . . . ?
C1_1 B2_1 C2_1 C17_1 175.09(14) . . . . ?
C6_1 B2_1 C2_1 C17_1 -9.0(3) . . . . ?
C17_1 C2_1 C3_1 N2_1 -4.5(3) . . . . ?
B2_1 C2_1 C3_1 N2_1 173.09(15) . . . . ?
C17_1 C2_1 C3_1 B1_1 176.39(14) . . . . ?
B2_1 C2_1 C3_1 B1_1 -6.03(17) . . . . ?
N1_1 B1_1 C3_1 N2_1 -41.87(18) . . . . ?
C9_1 B1_1 C3_1 N2_1 77.65(16) . . . . ?
C1_1 B1_1 C3_1 N2_1 -167.59(13) . . . . ?
N1_1 B1_1 C3_1 C2_1 137.38(13) . . . . ?
C9_1 B1_1 C3_1 C2_1 -103.11(15) . . . . ?
C1_1 B1_1 C3_1 C2_1 11.65(16) . . . . ?
C25_1 N1_1 C5_1 C4_1 175.96(13) . . . . ?
B1_1 N1_1 C5_1 C4_1 20.2(2) . . . . ?
C55_1 N4_1 C6_1 N3_1 -177.15(16) . . . . ?
C8_1 N4_1 C6_1 N3_1 7.17(19) . . . . ?
C55_1 N4_1 C6_1 B2_1 13.5(3) . . . . ?
C8_1 N4_1 C6_1 B2_1 -162.13(16) . . . . ?
C45_1 N3_1 C6_1 N4_1 165.67(15) . . . . ?
C7_1 N3_1 C6_1 N4_1 2.56(19) . . . . ?
C45_1 N3_1 C6_1 B2_1 -25.0(3) . . . . ?
C7_1 N3_1 C6_1 B2_1 171.93(15) . . . . ?
C2_1 B2_1 C6_1 N4_1 -59.8(2) . . . . ?
C1_1 B2_1 C6_1 N4_1 116.12(18) . . . . ?
C2_1 B2_1 C6_1 N3_1 132.52(18) . . . . ?
C1_1 B2_1 C6_1 N3_1 -51.6(2) . . . . ?
C6_1 N3_1 C7_1 C8_1 -10.46(19) . . . . ?
C45_1 N3_1 C7_1 C8_1 -174.89(15) . . . . ?
C6_1 N4_1 C8_1 C7_1 -13.18(19) . . . . ?
C55_1 N4_1 C8_1 C7_1 170.80(15) . . . . ?
N3_1 C7_1 C8_1 N4_1 13.21(17) . . . . ?
N1_1 C5_1 C4_1 N2_1 -60.91(19) . . . . ?
C2_1 C3_1 N2_1 C35_1 7.7(3) . . . . ?
B1_1 C3_1 N2_1 C35_1 -173.20(15) . . . . ?
C2_1 C3_1 N2_1 C4_1 -175.45(15) . . . . ?
B1_1 C3_1 N2_1 C4_1 3.7(2) . . . . ?
C2_1 C3_1 N2_1 C35_7 11.4(5) . . . . ?
B1_1 C3_1 N2_1 C35_7 -169.5(4) . . . . ?
C5_1 C4_1 N2_1 C3_1 48.0(2) . . . . ?
C5_1 C4_1 N2_1 C35_1 -134.98(17) . . . . ?
C5_1 C4_1 N2_1 C35_7 -137.4(4) . . . . ?
C16_1 C11_1 C12_1 C13_1 -0.7(3) . . . . ?
C10_1 C11_1 C12_1 C13_1 -179.62(18) . . . . ?
C11_1 C12_1 C13_1 C14_1 0.4(3) . . . . ?
C12_1 C13_1 C14_1 C15_1 0.6(3) . . . . ?
C12_1 C13_1 C14_1 C23_1 179.83(18) . . . . ?
C13_1 C14_1 C15_1 C16_1 -1.2(3) . . . . ?
C23_1 C14_1 C15_1 C16_1 179.54(18) . . . . ?
C14_1 C15_1 C16_1 C11_1 0.9(3) . . . . ?
C12_1 C11_1 C16_1 C15_1 0.0(3) . . . . ?
C10_1 C11_1 C16_1 C15_1 178.95(19) . . . . ?
C3_1 C2_1 C17_1 C22_1 -67.6(2) . . . . ?
B2_1 C2_1 C17_1 C22_1 115.35(19) . . . . ?
C3_1 C2_1 C17_1 C18_1 113.88(19) . . . . ?
B2_1 C2_1 C17_1 C18_1 -63.2(2) . . . . ?
C22_1 C17_1 C18_1 C19_1 -0.1(3) . . . . ?
C2_1 C17_1 C18_1 C19_1 178.45(17) . . . . ?
C17_1 C18_1 C19_1 C20_1 1.3(3) . . . . ?
C18_1 C19_1 C20_1 C21_1 -1.0(3) . . . . ?
C18_1 C19_1 C20_1 C24_41 -179.0(5) . . . . ?
C18_1 C19_1 C20_1 C24_411 168.2(10) . . . . ?
C18_1 C19_1 C20_1 C24_4 -175.1(5) . . . . ?
F6_4 C24_41 C20_1 C19_1 -34.9(11) . . . . ?
F5_41 C24_41 C20_1 C19_1 -137.8(5) . . . . ?
F4_41 C24_41 C20_1 C19_1 102.6(7) . . . . ?
F6_41 C24_41 C20_1 C19_1 -16.4(10) . . . . ?
F5_4 C24_41 C20_1 C19_1 -164.8(5) . . . . ?
F4_4 C24_41 C20_1 C19_1 90.0(6) . . . . ?
F6_4 C24_41 C20_1 C21_1 147.2(7) . . . . ?
F5_41 C24_41 C20_1 C21_1 44.3(8) . . . . ?
F4_41 C24_41 C20_1 C21_1 -75.4(9) . . . . ?
F6_41 C24_41 C20_1 C21_1 165.7(5) . . . . ?
F5_4 C24_41 C20_1 C21_1 17.3(9) . . . . ?
F4_4 C24_41 C20_1 C21_1 -87.9(6) . . . . ?
F6_4 C24_41 C20_1 C24_4 -173(11) . . . . ?
F5_41 C24_41 C20_1 C24_4 85(10) . . . . ?
F4_41 C24_41 C20_1 C24_4 -35(10) . . . . ?
F6_41 C24_41 C20_1 C24_4 -154(11) . . . . ?
F5_4 C24_41 C20_1 C24_4 58(10) . . . . ?
F4_4 C24_41 C20_1 C24_4 -48(10) . . . . ?
F4_411 C24_411 C20_1 C19_1 146.9(18) . . . . ?
F5_411 C24_411 C20_1 C19_1 -93(2) . . . . ?
F6_411 C24_411 C20_1 C19_1 32(2) . . . . ?
F4_411 C24_411 C20_1 C21_1 -44(2) . . . . ?
F5_411 C24_411 C20_1 C21_1 77(2) . . . . ?
F6_411 C24_411 C20_1 C21_1 -158.5(18) . . . . ?
F4_41 C24_4 C20_1 C19_1 95.2(8) . . . . ?
F5_41 C24_4 C20_1 C19_1 -131.8(6) . . . . ?
F6_4 C24_4 C20_1 C19_1 -38.0(11) . . . . ?
F5_4 C24_4 C20_1 C19_1 -160.1(5) . . . . ?
F4_4 C24_4 C20_1 C19_1 82.3(9) . . . . ?
F6_41 C24_4 C20_1 C19_1 -21.4(9) . . . . ?
F4_41 C24_4 C20_1 C21_1 -78.9(9) . . . . ?
F5_41 C24_4 C20_1 C21_1 54.1(8) . . . . ?
F6_4 C24_4 C20_1 C21_1 147.9(7) . . . . ?
F5_4 C24_4 C20_1 C21_1 25.8(9) . . . . ?
F4_4 C24_4 C20_1 C21_1 -91.8(10) . . . . ?
F6_41 C24_4 C20_1 C21_1 164.5(5) . . . . ?
F4_41 C24_4 C20_1 C24_41 140(11) . . . . ?
F5_41 C24_4 C20_1 C24_41 -87(10) . . . . ?
F6_4 C24_4 C20_1 C24_41 6(10) . . . . ?
F5_4 C24_4 C20_1 C24_41 -116(11) . . . . ?
F4_4 C24_4 C20_1 C24_41 127(11) . . . . ?
F6_41 C24_4 C20_1 C24_41 23(10) . . . . ?
C19_1 C20_1 C21_1 C22_1 -0.4(3) . . . . ?
C24_41 C20_1 C21_1 C22_1 177.5(5) . . . . ?
C24_411 C20_1 C21_1 C22_1 -169.7(10) . . . . ?
C24_4 C20_1 C21_1 C22_1 173.9(5) . . . . ?
C20_1 C21_1 C22_1 C17_1 1.7(3) . . . . ?
C18_1 C17_1 C22_1 C21_1 -1.4(3) . . . . ?
C2_1 C17_1 C22_1 C21_1 -179.92(17) . . . . ?
C15_1 C14_1 C23_1 F3_51 134.2(16) . . . . ?
C13_1 C14_1 C23_1 F3_51 -45.1(16) . . . . ?
C15_1 C14_1 C23_1 F2_5 -0.3(6) . . . . ?
C13_1 C14_1 C23_1 F2_5 -179.6(6) . . . . ?
C15_1 C14_1 C23_1 F1_51 -102.1(15) . . . . ?
C13_1 C14_1 C23_1 F1_51 78.6(15) . . . . ?
C15_1 C14_1 C23_1 F2_51 11.0(10) . . . . ?
C13_1 C14_1 C23_1 F2_51 -168.3(10) . . . . ?
C15_1 C14_1 C23_1 F1_5 -122.7(5) . . . . ?
C13_1 C14_1 C23_1 F1_5 58.0(5) . . . . ?
C15_1 C14_1 C23_1 F3_5 121.0(5) . . . . ?
C13_1 C14_1 C23_1 F3_5 -58.3(5) . . . . ?
C6_1 N3_1 C45_1 C46_1 105.8(2) . . . . ?
C7_1 N3_1 C45_1 C46_1 -92.3(2) . . . . ?
C6_1 N3_1 C45_1 C52_1 -80.0(2) . . . . ?
C7_1 N3_1 C45_1 C52_1 81.9(2) . . . . ?
C52_1 C45_1 C46_1 C49_1 2.3(3) . . . . ?
N3_1 C45_1 C46_1 C49_1 176.31(16) . . . . ?
C52_1 C45_1 C46_1 C47_8 -178.5(2) . . . . ?
N3_1 C45_1 C46_1 C47_8 -4.4(3) . . . . ?
C52_1 C45_1 C46_1 C47_81 -163.2(16) . . . . ?
N3_1 C45_1 C46_1 C47_81 10.9(16) . . . . ?
C45_1 C46_1 C47_8 C48_81 -149(2) . . . . ?
C49_1 C46_1 C47_8 C48_81 30(2) . . . . ?
C47_81 C46_1 C47_8 C48_81 157(5) . . . . ?
C45_1 C46_1 C47_8 C48_8 126.5(2) . . . . ?
C49_1 C46_1 C47_8 C48_8 -54.2(3) . . . . ?
C47_81 C46_1 C47_8 C48_8 72(5) . . . . ?
C48_81 C47_8 C48_8 C47_81 155(5) . . . . ?
C46_1 C47_8 C48_8 C47_81 -76(5) . . . . ?
C46_1 C47_8 C48_8 C48_81 129.2(14) . . . . ?
C47_8 C48_8 C47_81 C48_81 -19(4) . . . . ?
C47_8 C48_8 C47_81 C46_1 78(5) . . . . ?
C48_81 C48_8 C47_81 C46_1 96(3) . . . . ?
C45_1 C46_1 C47_81 C48_81 -145.5(18) . . . . ?
C49_1 C46_1 C47_81 C48_81 51(3) . . . . ?
C47_8 C46_1 C47_81 C48_81 -13(3) . . . . ?
C45_1 C46_1 C47_81 C48_8 145.8(12) . . . . ?
C49_1 C46_1 C47_81 C48_8 -18(3) . . . . ?
C47_8 C46_1 C47_81 C48_8 -81(4) . . . . ?
C46_1 C47_8 C48_81 C47_81 -143(8) . . . . ?
C48_8 C47_8 C48_81 C47_81 -39(7) . . . . ?
C46_1 C47_8 C48_81 C48_8 -103.7(15) . . . . ?
C48_8 C47_81 C48_81 C47_8 137(8) . . . . ?
C46_1 C47_81 C48_81 C47_8 27(6) . . . . ?
C46_1 C47_81 C48_81 C48_8 -110(2) . . . . ?
C47_81 C48_8 C48_81 C47_8 -8.9(19) . . . . ?
C47_8 C48_8 C48_81 C47_81 8.9(19) . . . . ?
C45_1 C46_1 C49_1 C50_1 -1.7(3) . . . . ?
C47_8 C46_1 C49_1 C50_1 179.0(2) . . . . ?
C47_81 C46_1 C49_1 C50_1 161.3(17) . . . . ?
C46_1 C49_1 C50_1 C51_1 0.3(3) . . . . ?
C49_1 C50_1 C51_1 C52_1 0.7(3) . . . . ?
C50_1 C51_1 C52_1 C45_1 -0.2(2) . . . . ?
C50_1 C51_1 C52_1 C53_1 -177.96(16) . . . . ?
C46_1 C45_1 C52_1 C51_1 -1.4(2) . . . . ?
N3_1 C45_1 C52_1 C51_1 -175.42(14) . . . . ?
C46_1 C45_1 C52_1 C53_1 176.39(16) . . . . ?
N3_1 C45_1 C52_1 C53_1 2.3(2) . . . . ?
C51_1 C52_1 C53_1 C54_1 -28.1(2) . . . . ?
C45_1 C52_1 C53_1 C54_1 154.16(16) . . . . ?
C6_1 N4_1 C55_1 C56_1 108.20(19) . . . . ?
C8_1 N4_1 C55_1 C56_1 -76.4(2) . . . . ?
C6_1 N4_1 C55_1 C62_1 -74.3(2) . . . . ?
C8_1 N4_1 C55_1 C62_1 101.07(18) . . . . ?
C62_1 C55_1 C56_1 C59_1 1.0(2) . . . . ?
N4_1 C55_1 C56_1 C59_1 178.41(14) . . . . ?
C62_1 C55_1 C56_1 C57_1 -179.90(16) . . . . ?
N4_1 C55_1 C56_1 C57_1 -2.5(2) . . . . ?
C55_1 C56_1 C57_1 C58_1 111.4(2) . . . . ?
C59_1 C56_1 C57_1 C58_1 -69.5(2) . . . . ?
C55_1 C56_1 C59_1 C60_1 1.6(3) . . . . ?
C57_1 C56_1 C59_1 C60_1 -177.48(17) . . . . ?
C56_1 C59_1 C60_1 C61_1 -2.0(3) . . . . ?
C59_1 C60_1 C61_1 C62_1 -0.4(3) . . . . ?
C60_1 C61_1 C62_1 C55_1 2.9(3) . . . . ?
C60_1 C61_1 C62_1 C63_1 -177.45(17) . . . . ?
C56_1 C55_1 C62_1 C61_1 -3.2(2) . . . . ?
N4_1 C55_1 C62_1 C61_1 179.41(14) . . . . ?
C56_1 C55_1 C62_1 C63_1 177.14(16) . . . . ?
N4_1 C55_1 C62_1 C63_1 -0.2(2) . . . . ?
C61_1 C62_1 C63_1 C64_1 37.3(2) . . . . ?
C55_1 C62_1 C63_1 C64_1 -143.13(17) . . . . ?
C5_1 N1_1 C25_1 C26_1 99.82(13) . . . . ?
B1_1 N1_1 C25_1 C26_1 -106.23(14) . . . . ?
C5_1 N1_1 C25_1 C32_1 -81.55(15) . . . . ?
B1_1 N1_1 C25_1 C32_1 72.39(17) . . . . ?
C32_1 C25_1 C26_1 C29_1 0.0 . . . . ?
N1_1 C25_1 C26_1 C29_1 178.65(12) . . . . ?
C32_1 C25_1 C26_1 C27_3 166.0(2) . . . . ?
N1_1 C25_1 C26_1 C27_3 -15.4(2) . . . . ?
C32_1 C25_1 C26_1 C27_2 -159.7(3) . . . . ?
N1_1 C25_1 C26_1 C27_2 18.9(3) . . . . ?
C25_1 C26_1 C29_1 C30_1 0.0 . . . . ?
C27_3 C26_1 C29_1 C30_1 -165.9(2) . . . . ?
C27_2 C26_1 C29_1 C30_1 161.5(3) . . . . ?
C26_1 C29_1 C30_1 C31_1 0.0 . . . . ?
C29_1 C30_1 C31_1 C32_1 0.0 . . . . ?
C30_1 C31_1 C32_1 C25_1 0.0 . . . . ?
C30_1 C31_1 C32_1 C33_1 177.71(12) . . . . ?
C26_1 C25_1 C32_1 C31_1 0.0 . . . . ?
N1_1 C25_1 C32_1 C31_1 -178.60(13) . . . . ?
C26_1 C25_1 C32_1 C33_1 -177.59(13) . . . . ?
N1_1 C25_1 C32_1 C33_1 3.81(15) . . . . ?
C25_1 C26_1 C27_2 C27_3 -91.1(5) . . . . ?
C29_1 C26_1 C27_2 C27_3 108.1(4) . . . . ?
C25_1 C26_1 C27_2 C28_3 55.1(15) . . . . ?
C29_1 C26_1 C27_2 C28_3 -105.8(14) . . . . ?
C27_3 C26_1 C27_2 C28_3 146.1(17) . . . . ?
C25_1 C26_1 C27_2 C28_2 -115.2(3) . . . . ?
C29_1 C26_1 C27_2 C28_2 83.9(4) . . . . ?
C27_3 C26_1 C27_2 C28_2 -24.2(4) . . . . ?
C28_3 C27_2 C28_2 C27_3 -135.6(9) . . . . ?
C26_1 C27_2 C28_2 C27_3 40.4(6) . . . . ?
C27_3 C27_2 C28_2 C28_3 135.6(9) . . . . ?
C26_1 C27_2 C28_2 C28_3 176.0(7) . . . . ?
C28_3 C27_2 C27_3 C28_2 57.4(10) . . . . ?
C26_1 C27_2 C27_3 C28_2 -138.8(5) . . . . ?
C28_2 C27_2 C27_3 C28_3 -57.4(10) . . . . ?
C26_1 C27_2 C27_3 C28_3 163.8(8) . . . . ?
C28_3 C27_2 C27_3 C26_1 -163.8(8) . . . . ?
C28_2 C27_2 C27_3 C26_1 138.8(5) . . . . ?
C28_3 C28_2 C27_3 C27_2 -24.4(5) . . . . ?
C27_2 C28_2 C27_3 C28_3 24.4(5) . . . . ?
C27_2 C28_2 C27_3 C26_1 -98.0(10) . . . . ?
C28_3 C28_2 C27_3 C26_1 -122.5(9) . . . . ?
C25_1 C26_1 C27_3 C27_2 106.9(5) . . . . ?
C29_1 C26_1 C27_3 C27_2 -87.0(5) . . . . ?
C25_1 C26_1 C27_3 C28_2 -141.2(8) . . . . ?
C29_1 C26_1 C27_3 C28_2 24.8(9) . . . . ?
C27_2 C26_1 C27_3 C28_2 111.9(10) . . . . ?
C25_1 C26_1 C27_3 C28_3 98.9(3) . . . . ?
C29_1 C26_1 C27_3 C28_3 -95.1(2) . . . . ?
C27_2 C26_1 C27_3 C28_3 -8.1(4) . . . . ?
C28_2 C27_2 C28_3 C27_3 31.4(7) . . . . ?
C26_1 C27_2 C28_3 C27_3 -138.9(19) . . . . ?
C27_3 C27_2 C28_3 C28_2 -31.4(7) . . . . ?
C26_1 C27_2 C28_3 C28_2 -170.3(17) . . . . ?
C28_2 C27_3 C28_3 C27_2 -129.3(10) . . . . ?
C26_1 C27_3 C28_3 C27_2 16.3(8) . . . . ?
C27_2 C27_3 C28_3 C28_2 129.3(10) . . . . ?
C26_1 C27_3 C28_3 C28_2 145.6(5) . . . . ?
C31_1 C32_1 C33_1 C34_1 -65.79(16) . . . . ?
C25_1 C32_1 C33_1 C34_1 111.85(14) . . . . ?
C3_1 N2_1 C35_1 C36_1 -88.7(2) . . . . ?
C4_1 N2_1 C35_1 C36_1 94.5(2) . . . . ?
C35_7 N2_1 C35_1 C36_1 111(3) . . . . ?
C3_1 N2_1 C35_1 C42_6 94.35(19) . . . . ?
C4_1 N2_1 C35_1 C42_6 -82.42(18) . . . . ?
C35_7 N2_1 C35_1 C42_6 -66(3) . . . . ?
C3_1 N2_1 C35_1 C42_7 114.1(4) . . . . ?
C4_1 N2_1 C35_1 C42_7 -62.6(5) . . . . ?
C35_7 N2_1 C35_1 C42_7 -46(3) . . . . ?
C42_6 C35_1 C36_1 C39_1 0.0 . . . . ?
N2_1 C35_1 C36_1 C39_1 -176.9(2) . . . . ?
C42_7 C35_1 C36_1 C39_1 -19.5(4) . . . . ?
C42_6 C35_1 C36_1 C35_7 57(2) . . . . ?
N2_1 C35_1 C36_1 C35_7 -120(3) . . . . ?
C42_7 C35_1 C36_1 C35_7 37(2) . . . . ?
C42_6 C35_1 C36_1 C37_1 -177.73(17) . . . . ?
N2_1 C35_1 C36_1 C37_1 5.4(2) . . . . ?
C42_7 C35_1 C36_1 C37_1 162.8(4) . . . . ?
C35_1 C36_1 C39_1 C40_7 13.4(6) . . . . ?
C35_7 C36_1 C39_1 C40_7 4.8(8) . . . . ?
C37_1 C36_1 C39_1 C40_7 -169.0(6) . . . . ?
C35_1 C36_1 C39_1 C40_6 0.0 . . . . ?
C35_7 C36_1 C39_1 C40_6 -8.6(5) . . . . ?
C37_1 C36_1 C39_1 C40_6 177.62(18) . . . . ?
C40_7 C39_1 C40_6 C41_7 -76(2) . . . . ?
C36_1 C39_1 C40_6 C41_7 23.5(5) . . . . ?
C40_7 C39_1 C40_6 C41_6 -100(2) . . . . ?
C36_1 C39_1 C40_6 C41_6 0.0 . . . . ?
C41_7 C40_6 C41_6 C42_7 -71.7(12) . . . . ?
C39_1 C40_6 C41_6 C42_7 23.6(5) . . . . ?
C41_7 C40_6 C41_6 C42_6 -95.2(11) . . . . ?
C39_1 C40_6 C41_6 C42_6 0.0 . . . . ?
C41_7 C40_6 C41_6 C40_7 -6.7(18) . . . . ?
C39_1 C40_6 C41_6 C40_7 88.6(17) . . . . ?
C42_7 C41_6 C42_6 C35_7 -88.5(11) . . . . ?
C40_6 C41_6 C42_6 C35_7 9.7(5) . . . . ?
C40_7 C41_6 C42_6 C35_7 -2.6(8) . . . . ?
C42_7 C41_6 C42_6 C35_1 -98.2(10) . . . . ?
C40_6 C41_6 C42_6 C35_1 0.0 . . . . ?
C40_7 C41_6 C42_6 C35_1 -12.3(5) . . . . ?
C42_7 C41_6 C42_6 C43_6 87.7(10) . . . . ?
C40_6 C41_6 C42_6 C43_6 -174.1(3) . . . . ?
C40_7 C41_6 C42_6 C43_6 173.6(6) . . . . ?
C42_7 C41_6 C42_6 C41_7 -17.0(14) . . . . ?
C40_6 C41_6 C42_6 C41_7 81.2(11) . . . . ?
C40_7 C41_6 C42_6 C41_7 68.9(11) . . . . ?
C42_7 C41_6 C42_6 C43_7 55.7(10) . . . . ?
C40_6 C41_6 C42_6 C43_7 153.9(4) . . . . ?
C40_7 C41_6 C42_6 C43_7 141.6(7) . . . . ?
C36_1 C35_1 C42_6 C35_7 -76(3) . . . . ?
N2_1 C35_1 C42_6 C35_7 101(3) . . . . ?
C42_7 C35_1 C42_6 C35_7 7(3) . . . . ?
C36_1 C35_1 C42_6 C41_6 0.0 . . . . ?
N2_1 C35_1 C42_6 C41_6 177.0(2) . . . . ?
C42_7 C35_1 C42_6 C41_6 82.9(13) . . . . ?
C36_1 C35_1 C42_6 C43_6 173.9(3) . . . . ?
N2_1 C35_1 C42_6 C43_6 -9.1(3) . . . . ?
C42_7 C35_1 C42_6 C43_6 -103.2(14) . . . . ?
C36_1 C35_1 C42_6 C41_7 -19.7(4) . . . . ?
N2_1 C35_1 C42_6 C41_7 157.3(4) . . . . ?
C42_7 C35_1 C42_6 C41_7 63.1(13) . . . . ?
C36_1 C35_1 C42_6 C43_7 -151.1(5) . . . . ?
N2_1 C35_1 C42_6 C43_7 25.9(5) . . . . ?
C42_7 C35_1 C42_6 C43_7 -68.3(14) . . . . ?
C35_7 C42_6 C43_6 C43_7 90.3(9) . . . . ?
C41_6 C42_6 C43_6 C43_7 -85.5(6) . . . . ?
C35_1 C42_6 C43_6 C43_7 100.5(6) . . . . ?
C41_7 C42_6 C43_6 C43_7 -65.2(8) . . . . ?
C35_7 C42_6 C43_6 C44_7 176.4(8) . . . . ?
C41_6 C42_6 C43_6 C44_7 0.6(7) . . . . ?
C35_1 C42_6 C43_6 C44_7 -173.5(6) . . . . ?
C41_7 C42_6 C43_6 C44_7 20.9(9) . . . . ?
C43_7 C42_6 C43_6 C44_7 86.1(8) . . . . ?
C35_7 C42_6 C43_6 C44_6 95.2(7) . . . . ?
C41_6 C42_6 C43_6 C44_6 -80.6(3) . . . . ?
C35_1 C42_6 C43_6 C44_6 105.4(3) . . . . ?
C41_7 C42_6 C43_6 C44_6 -60.3(6) . . . . ?
C43_7 C42_6 C43_6 C44_6 4.9(6) . . . . ?
C35_7 C42_6 C43_6 C42_7 98.1(15) . . . . ?
C41_6 C42_6 C43_6 C42_7 -77.7(13) . . . . ?
C35_1 C42_6 C43_6 C42_7 108.3(14) . . . . ?
C41_7 C42_6 C43_6 C42_7 -57.4(12) . . . . ?
C43_7 C42_6 C43_6 C42_7 7.8(14) . . . . ?
C44_7 C43_6 C44_6 C43_7 -140.3(14) . . . . ?
C42_6 C43_6 C44_6 C43_7 -10.4(12) . . . . ?
C42_7 C43_6 C44_6 C43_7 -11.3(12) . . . . ?
C43_7 C43_6 C44_6 C44_7 140.3(14) . . . . ?
C42_6 C43_6 C44_6 C44_7 129.9(6) . . . . ?
C42_7 C43_6 C44_6 C44_7 129.0(6) . . . . ?
C35_1 C36_1 C37_1 C38_1 178.76(17) . . . . ?
C39_1 C36_1 C37_1 C38_1 1.1(3) . . . . ?
C35_7 C36_1 C37_1 C38_1 -172.2(5) . . . . ?
C41_6 C42_6 C35_7 C42_7 78.0(13) . . . . ?
C35_1 C42_6 C35_7 C42_7 -173(3) . . . . ?
C43_6 C42_6 C35_7 C42_7 -97.8(14) . . . . ?
C41_7 C42_6 C35_7 C42_7 59.8(12) . . . . ?
C43_7 C42_6 C35_7 C42_7 -63.3(14) . . . . ?
C41_6 C42_6 C35_7 C36_1 -20.4(11) . . . . ?
C35_1 C42_6 C35_7 C36_1 88(3) . . . . ?
C43_6 C42_6 C35_7 C36_1 163.7(5) . . . . ?
C41_7 C42_6 C35_7 C36_1 -38.6(11) . . . . ?
C43_7 C42_6 C35_7 C36_1 -161.7(7) . . . . ?
C41_6 C42_6 C35_7 N2_1 -174.4(4) . . . . ?
C35_1 C42_6 C35_7 N2_1 -66(2) . . . . ?
C43_6 C42_6 C35_7 N2_1 9.7(10) . . . . ?
C41_7 C42_6 C35_7 N2_1 167.4(6) . . . . ?
C43_7 C42_6 C35_7 N2_1 44.2(10) . . . . ?
C35_1 C36_1 C35_7 C42_6 -107(3) . . . . ?
C39_1 C36_1 C35_7 C42_6 19.9(11) . . . . ?
C37_1 C36_1 C35_7 C42_6 -166.3(6) . . . . ?
C35_1 C36_1 C35_7 C42_7 -132(3) . . . . ?
C39_1 C36_1 C35_7 C42_7 -4.8(10) . . . . ?
C37_1 C36_1 C35_7 C42_7 169.0(6) . . . . ?
C35_1 C36_1 C35_7 N2_1 48(2) . . . . ?
C39_1 C36_1 C35_7 N2_1 174.9(3) . . . . ?
C37_1 C36_1 C35_7 N2_1 -11.3(8) . . . . ?
C3_1 N2_1 C35_7 C42_6 78.4(8) . . . . ?
C35_1 N2_1 C35_7 C42_6 100(3) . . . . ?
C4_1 N2_1 C35_7 C42_6 -95.1(7) . . . . ?
C3_1 N2_1 C35_7 C42_7 101.0(8) . . . . ?
C35_1 N2_1 C35_7 C42_7 123(3) . . . . ?
C4_1 N2_1 C35_7 C42_7 -72.4(8) . . . . ?
C3_1 N2_1 C35_7 C36_1 -78.7(7) . . . . ?
C35_1 N2_1 C35_7 C36_1 -57(2) . . . . ?
C4_1 N2_1 C35_7 C36_1 107.9(6) . . . . ?
C40_6 C39_1 C40_7 C41_7 83(2) . . . . ?
C36_1 C39_1 C40_7 C41_7 -4.0(12) . . . . ?
C40_6 C39_1 C40_7 C41_6 63(2) . . . . ?
C36_1 C39_1 C40_7 C41_6 -24.7(10) . . . . ?
C42_7 C41_6 C40_7 C41_7 -66.9(13) . . . . ?
C42_6 C41_6 C40_7 C41_7 -89.6(13) . . . . ?
C40_6 C41_6 C40_7 C41_7 173(2) . . . . ?
C42_7 C41_6 C40_7 C39_1 46.8(11) . . . . ?
C42_6 C41_6 C40_7 C39_1 24.1(10) . . . . ?
C40_6 C41_6 C40_7 C39_1 -73.4(17) . . . . ?
C39_1 C40_7 C41_7 C40_6 -82.6(19) . . . . ?
C41_6 C40_7 C41_7 C40_6 -6.5(18) . . . . ?
C39_1 C40_7 C41_7 C42_7 2.5(14) . . . . ?
C41_6 C40_7 C41_7 C42_7 78.6(14) . . . . ?
C39_1 C40_7 C41_7 C42_6 -16.1(12) . . . . ?
C41_6 C40_7 C41_7 C42_6 60.0(10) . . . . ?
C39_1 C40_6 C41_7 C40_7 76.8(17) . . . . ?
C41_6 C40_6 C41_7 C40_7 173.4(18) . . . . ?
C39_1 C40_6 C41_7 C42_7 -25.5(9) . . . . ?
C41_6 C40_6 C41_7 C42_7 71.1(12) . . . . ?
C39_1 C40_6 C41_7 C42_6 -41.3(7) . . . . ?
C41_6 C40_6 C41_7 C42_6 55.3(9) . . . . ?
C35_7 C42_6 C41_7 C40_7 35.8(9) . . . . ?
C41_6 C42_6 C41_7 C40_7 -80.2(12) . . . . ?
C35_1 C42_6 C41_7 C40_7 27.9(8) . . . . ?
C43_6 C42_6 C41_7 C40_7 -165.6(6) . . . . ?
C43_7 C42_6 C41_7 C40_7 166.7(7) . . . . ?
C35_7 C42_6 C41_7 C40_6 47.4(8) . . . . ?
C41_6 C42_6 C41_7 C40_6 -68.6(11) . . . . ?
C35_1 C42_6 C41_7 C40_6 39.5(7) . . . . ?
C43_6 C42_6 C41_7 C40_6 -154.0(4) . . . . ?
C43_7 C42_6 C41_7 C40_6 178.3(5) . . . . ?
C35_7 C42_6 C41_7 C42_7 -83.2(13) . . . . ?
C41_6 C42_6 C41_7 C42_7 160.8(16) . . . . ?
C35_1 C42_6 C41_7 C42_7 -91.1(12) . . . . ?
C43_6 C42_6 C41_7 C42_7 75.4(11) . . . . ?
C43_7 C42_6 C41_7 C42_7 47.7(11) . . . . ?
C42_6 C41_6 C42_7 C41_7 163.1(13) . . . . ?
C40_6 C41_6 C42_7 C41_7 69.3(10) . . . . ?
C40_7 C41_6 C42_7 C41_7 58.5(11) . . . . ?
C42_6 C41_6 C42_7 C35_7 60.0(10) . . . . ?
C40_6 C41_6 C42_7 C35_7 -33.9(9) . . . . ?
C40_7 C41_6 C42_7 C35_7 -44.7(10) . . . . ?
C42_6 C41_6 C42_7 C43_7 -95.2(13) . . . . ?
C40_6 C41_6 C42_7 C43_7 170.9(6) . . . . ?
C40_7 C41_6 C42_7 C43_7 160.1(8) . . . . ?
C42_6 C41_6 C42_7 C35_1 53.4(8) . . . . ?
C40_6 C41_6 C42_7 C35_1 -40.5(7) . . . . ?
C40_7 C41_6 C42_7 C35_1 -51.3(9) . . . . ?
C42_6 C41_6 C42_7 C43_6 -63.1(9) . . . . ?
C40_6 C41_6 C42_7 C43_6 -157.0(3) . . . . ?
C40_7 C41_6 C42_7 C43_6 -167.8(6) . . . . ?
C40_7 C41_7 C42_7 C41_6 -87.4(13) . . . . ?
C40_6 C41_7 C42_7 C41_6 -73.5(11) . . . . ?
C42_6 C41_7 C42_7 C41_6 -17.1(14) . . . . ?
C40_7 C41_7 C42_7 C35_7 -2.1(13) . . . . ?
C40_6 C41_7 C42_7 C35_7 11.8(11) . . . . ?
C42_6 C41_7 C42_7 C35_7 68.2(11) . . . . ?
C40_7 C41_7 C42_7 C43_7 -179.4(9) . . . . ?
C40_6 C41_7 C42_7 C43_7 -165.6(8) . . . . ?
C42_6 C41_7 C42_7 C43_7 -109.1(15) . . . . ?
C40_7 C41_7 C42_7 C35_1 -8.9(12) . . . . ?
C40_6 C41_7 C42_7 C35_1 4.9(10) . . . . ?
C42_6 C41_7 C42_7 C35_1 61.4(10) . . . . ?
C40_7 C41_7 C42_7 C43_6 -142.6(8) . . . . ?
C40_6 C41_7 C42_7 C43_6 -128.7(8) . . . . ?
C42_6 C41_7 C42_7 C43_6 -72.3(11) . . . . ?
C42_6 C35_7 C42_7 C41_6 -70.7(12) . . . . ?
C36_1 C35_7 C42_7 C41_6 25.3(12) . . . . ?
N2_1 C35_7 C42_7 C41_6 -154.4(6) . . . . ?
C42_6 C35_7 C42_7 C41_7 -92.6(14) . . . . ?
C36_1 C35_7 C42_7 C41_7 3.4(12) . . . . ?
N2_1 C35_7 C42_7 C41_7 -176.3(7) . . . . ?
C42_6 C35_7 C42_7 C43_7 84.9(15) . . . . ?
C36_1 C35_7 C42_7 C43_7 -179.2(7) . . . . ?
N2_1 C35_7 C42_7 C43_7 1.1(12) . . . . ?
C42_6 C35_7 C42_7 C35_1 8(3) . . . . ?
C36_1 C35_7 C42_7 C35_1 104(4) . . . . ?
N2_1 C35_7 C42_7 C35_1 -75(3) . . . . ?
C42_6 C35_7 C42_7 C43_6 54.1(11) . . . . ?
C36_1 C35_7 C42_7 C43_6 150.1(7) . . . . ?
N2_1 C35_7 C42_7 C43_6 -29.6(10) . . . . ?
C36_1 C35_1 C42_7 C41_6 38.5(7) . . . . ?
C42_6 C35_1 C42_7 C41_6 -67.9(12) . . . . ?
N2_1 C35_1 C42_7 C41_6 -163.0(4) . . . . ?
C36_1 C35_1 C42_7 C41_7 17.2(8) . . . . ?
C42_6 C35_1 C42_7 C41_7 -89.2(14) . . . . ?
N2_1 C35_1 C42_7 C41_7 175.7(5) . . . . ?
C36_1 C35_1 C42_7 C35_7 -65(3) . . . . ?
C42_6 C35_1 C42_7 C35_7 -171(3) . . . . ?
N2_1 C35_1 C42_7 C35_7 94(3) . . . . ?
C36_1 C35_1 C42_7 C43_7 -171.8(5) . . . . ?
C42_6 C35_1 C42_7 C43_7 81.8(13) . . . . ?
N2_1 C35_1 C42_7 C43_7 -13.3(9) . . . . ?
C36_1 C35_1 C42_7 C43_6 159.6(3) . . . . ?
C42_6 C35_1 C42_7 C43_6 53.2(11) . . . . ?
N2_1 C35_1 C42_7 C43_6 -41.9(6) . . . . ?
C43_7 C43_6 C42_7 C41_6 -116.8(9) . . . . ?
C44_7 C43_6 C42_7 C41_6 -44.5(9) . . . . ?
C44_6 C43_6 C42_7 C41_6 -111.1(6) . . . . ?
C42_6 C43_6 C42_7 C41_6 71.6(13) . . . . ?
C43_7 C43_6 C42_7 C41_7 -98.7(10) . . . . ?
C44_7 C43_6 C42_7 C41_7 -26.4(11) . . . . ?
C44_6 C43_6 C42_7 C41_7 -93.0(8) . . . . ?
C42_6 C43_6 C42_7 C41_7 89.7(15) . . . . ?
C43_7 C43_6 C42_7 C35_7 119.3(9) . . . . ?
C44_7 C43_6 C42_7 C35_7 -168.3(7) . . . . ?
C44_6 C43_6 C42_7 C35_7 125.0(6) . . . . ?
C42_6 C43_6 C42_7 C35_7 -52.2(12) . . . . ?
C44_7 C43_6 C42_7 C43_7 72.3(8) . . . . ?
C44_6 C43_6 C42_7 C43_7 5.7(6) . . . . ?
C42_6 C43_6 C42_7 C43_7 -171.6(15) . . . . ?
C43_7 C43_6 C42_7 C35_1 124.0(8) . . . . ?
C44_7 C43_6 C42_7 C35_1 -163.7(6) . . . . ?
C44_6 C43_6 C42_7 C35_1 129.7(5) . . . . ?
C42_6 C43_6 C42_7 C35_1 -47.6(10) . . . . ?
C44_7 C43_6 C43_7 C44_6 36.5(12) . . . . ?
C42_6 C43_6 C43_7 C44_6 170.3(11) . . . . ?
C42_7 C43_6 C43_7 C44_6 167.8(13) . . . . ?
C44_6 C43_6 C43_7 C44_7 -36.5(12) . . . . ?
C42_6 C43_6 C43_7 C44_7 133.8(5) . . . . ?
C42_7 C43_6 C43_7 C44_7 131.3(6) . . . . ?
C44_7 C43_6 C43_7 C42_7 -131.3(6) . . . . ?
C44_6 C43_6 C43_7 C42_7 -167.8(13) . . . . ?
C42_6 C43_6 C43_7 C42_7 2.5(5) . . . . ?
C44_7 C43_6 C43_7 C42_6 -133.8(5) . . . . ?
C44_6 C43_6 C43_7 C42_6 -170.3(11) . . . . ?
C42_7 C43_6 C43_7 C42_6 -2.5(5) . . . . ?
C44_7 C44_6 C43_7 C43_6 -30.0(10) . . . . ?
C43_6 C44_6 C43_7 C44_7 30.0(10) . . . . ?
C43_6 C44_6 C43_7 C42_7 156(2) . . . . ?
C44_7 C44_6 C43_7 C42_7 125.6(16) . . . . ?
C43_6 C44_6 C43_7 C42_6 142(4) . . . . ?
C44_7 C44_6 C43_7 C42_6 112(3) . . . . ?
C41_6 C42_7 C43_7 C43_6 78.4(10) . . . . ?
C41_7 C42_7 C43_7 C43_6 102.9(10) . . . . ?
C35_7 C42_7 C43_7 C43_6 -74.2(9) . . . . ?
C35_1 C42_7 C43_7 C43_6 -67.2(8) . . . . ?
C41_6 C42_7 C43_7 C44_6 -81.8(17) . . . . ?
C41_7 C42_7 C43_7 C44_6 -57.3(19) . . . . ?
C35_7 C42_7 C43_7 C44_6 125.5(16) . . . . ?
C35_1 C42_7 C43_7 C44_6 132.6(15) . . . . ?
C43_6 C42_7 C43_7 C44_6 -160.2(19) . . . . ?
C41_6 C42_7 C43_7 C44_7 34.2(13) . . . . ?
C41_7 C42_7 C43_7 C44_7 58.7(13) . . . . ?
C35_7 C42_7 C43_7 C44_7 -118.5(9) . . . . ?
C35_1 C42_7 C43_7 C44_7 -111.4(9) . . . . ?
C43_6 C42_7 C43_7 C44_7 -44.3(6) . . . . ?
C41_6 C42_7 C43_7 C42_6 86.4(15) . . . . ?
C41_7 C42_7 C43_7 C42_6 110.9(17) . . . . ?
C35_7 C42_7 C43_7 C42_6 -66.3(15) . . . . ?
C35_1 C42_7 C43_7 C42_6 -59.2(12) . . . . ?
C43_6 C42_7 C43_7 C42_6 7.9(14) . . . . ?
C35_7 C42_6 C43_7 C43_6 -108.4(7) . . . . ?
C41_6 C42_6 C43_7 C43_6 108.3(6) . . . . ?
C35_1 C42_6 C43_7 C43_6 -98.5(5) . . . . ?
C41_7 C42_6 C43_7 C43_6 126.1(6) . . . . ?
C35_7 C42_6 C43_7 C44_6 105(3) . . . . ?
C41_6 C42_6 C43_7 C44_6 -38(3) . . . . ?
C35_1 C42_6 C43_7 C44_6 115(3) . . . . ?
C43_6 C42_6 C43_7 C44_6 -147(3) . . . . ?
C41_7 C42_6 C43_7 C44_6 -20(3) . . . . ?
C35_7 C42_6 C43_7 C44_7 -146.7(7) . . . . ?
C41_6 C42_6 C43_7 C44_7 70.0(7) . . . . ?
C35_1 C42_6 C43_7 C44_7 -136.8(5) . . . . ?
C43_6 C42_6 C43_7 C44_7 -38.3(5) . . . . ?
C41_7 C42_6 C43_7 C44_7 87.8(7) . . . . ?
C35_7 C42_6 C43_7 C42_7 80.3(15) . . . . ?
C41_6 C42_6 C43_7 C42_7 -63.0(14) . . . . ?
C35_1 C42_6 C43_7 C42_7 90.2(14) . . . . ?
C43_6 C42_6 C43_7 C42_7 -171.4(15) . . . . ?
C41_7 C42_6 C43_7 C42_7 -45.3(13) . . . . ?
C44_6 C43_6 C44_7 C43_7 17.4(7) . . . . ?
C42_6 C43_6 C44_7 C43_7 -83.4(8) . . . . ?
C42_7 C43_6 C44_7 C43_7 -61.7(8) . . . . ?
C43_7 C43_6 C44_7 C44_6 -17.4(7) . . . . ?
C42_6 C43_6 C44_7 C44_6 -100.9(6) . . . . ?
C42_7 C43_6 C44_7 C44_6 -79.1(6) . . . . ?
C44_6 C43_7 C44_7 C43_6 -150.5(12) . . . . ?
C42_7 C43_7 C44_7 C43_6 57.2(8) . . . . ?
C42_6 C43_7 C44_7 C43_6 43.4(6) . . . . ?
C43_6 C43_7 C44_7 C44_6 150.5(12) . . . . ?
C42_7 C43_7 C44_7 C44_6 -152.3(12) . . . . ?
C42_6 C43_7 C44_7 C44_6 -166.1(11) . . . . ?
C43_7 C44_6 C44_7 C43_6 17.6(7) . . . . ?
C43_6 C44_6 C44_7 C43_7 -17.6(8) . . . . ?

_refine_diff_density_max         0.353
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.040



_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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#######################################################################

data_ToBr037_a
_database_code_depnum_ccdc_archive 'CCDC 1907158'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2019-05-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT340_ToBr037_a           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.00436 Ang.
RESPONSE: Poorly diffracting crystal
;
_vrf_PLAT413_ToBr037_a           
;
PROBLEM: Short Inter XH3 .. XHn     H4AB_1   ..H46C_41  .       2.12 Ang.
RESPONSE: Disorder
;
_vrf_PLAT601_ToBr037_a           
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .         34 Ang**3
RESPONSE: No solvent found
;
_vrf_PLAT723_ToBr037_a           
;
PROBLEM: Torsion Calc      136.00, Rep     133(30) Dev...       3.00 Sigma
RESPONSE: Disorder
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C66 H82 B2 N6, C6 H6'
_chemical_formula_sum            'C72 H88 B2 N6'
_chemical_formula_weight         1059.10

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.9162(6)
_cell_length_b                   20.7562(13)
_cell_length_c                   28.3310(17)
_cell_angle_alpha                88.333(2)
_cell_angle_beta                 82.473(2)
_cell_angle_gamma                76.374(2)
_cell_volume                     6184.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7610
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      21.32


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Oxford Cryostream 700).
;
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_F_000             2288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.399
_exptl_crystal_size_mid          0.242
_exptl_crystal_size_min          0.222
_exptl_absorpt_coefficient_mu    0.066
_shelx_estimated_absorpt_T_min   0.974
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6869
_exptl_absorpt_correction_T_max  0.7454
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 -1.00 1.00 0.0940
-1.00 0.00 -1.00 0.1110
1.00 0.00 1.00 0.0810
-1.00 1.00 1.00 0.1210
1.00 -1.00 -1.00 0.1110
-1.00 0.00 0.00 0.1310
0.00 1.00 0.00 0.0720
0.00 -1.00 0.00 0.1070
-1.00 -1.00 1.00 0.1380
1.00 1.00 -1.00 0.0860
-1.00 0.00 1.00 0.1410
1.00 0.00 -1.00 0.1020
-1.00 1.00 0.00 0.1220
1.00 -1.00 0.00 0.0990
0.00 -1.00 -2.00 0.1190
0.00 1.00 2.00 0.1020
-1.00 -2.00 -1.00 0.1250
1.00 2.00 1.00 0.1120

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            89694
_diffrn_reflns_av_unetI/netI     0.1090
_diffrn_reflns_av_R_equivalents  0.0867
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.450
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             24378
_reflns_number_gt                12415
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.38A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.38A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.

The asymmetric unit contains two distinct molecules of the compound (RESI 1 and 2) and two molecules of benzene.  
RESI 2 shows no disorder. 
In RESI 1, two ethyl groups on the ring-expanded NHC ligand are twofold disordered: 
C35 C35 (RESI 3 and 31) in a 69:31 ratio and C45 C46 (RESI 4 and 41) in a 70:30 ratio. 
SIMU were applied to these disorders. 
Furthermore the intact NHC ligand presents a twofold disorder (RESI 5 and 51) in its central ring (C6, N3, C7, C8) 
and one of the Dep groups (C47 > C56) modelled in a 60:40 ratio 
with a default SIMU restraint and the aryl Dep ring idealized with AFIX 66/65. 
Finally, ADPs of the 4-NMe2-C6H4 residues attached to the central B2C3 rings were restrained with SIMU 
because of a slight rotational disorder which could not be modelled.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0914P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0028(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         24378
_refine_ls_number_parameters     1611
_refine_ls_number_restraints     300
_refine_ls_R_factor_all          0.1542
_refine_ls_R_factor_gt           0.0682
_refine_ls_wR_factor_ref         0.1951
_refine_ls_wR_factor_gt          0.1544
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      1.003
_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
C73 C -0.1062(3) 0.69487(18) 0.68036(12) 0.0498(9) Uani 1 1 d . . . . .
H73 H -0.172140 0.711757 0.661338 0.060 Uiso 1 1 calc R U . . .
C72 C -0.0014(3) 0.72199(18) 0.67732(13) 0.0524(9) Uani 1 1 d . . . . .
H72 H 0.004977 0.757406 0.655839 0.063 Uiso 1 1 calc R U . . .
C71 C 0.0947(3) 0.69812(18) 0.70524(13) 0.0529(10) Uani 1 1 d . . . . .
H71 H 0.166092 0.717309 0.703125 0.064 Uiso 1 1 calc R U . . .
C70 C 0.0860(3) 0.64645(19) 0.73605(12) 0.0539(10) Uani 1 1 d . . . . .
H70 H 0.151725 0.629836 0.755205 0.065 Uiso 1 1 calc R U . . .
C75 C -0.0185(3) 0.61849(18) 0.73925(12) 0.0535(10) Uani 1 1 d . . . . .
H75 H -0.024437 0.582746 0.760474 0.064 Uiso 1 1 calc R U . . .
C74 C -0.1143(3) 0.64310(17) 0.71126(12) 0.0494(9) Uani 1 1 d . . . . .
H74 H -0.185946 0.624104 0.713413 0.059 Uiso 1 1 calc R U . . .
C82 C 0.9061(4) 0.66456(19) 1.20710(12) 0.0548(10) Uani 1 1 d . . . . .
H82 H 0.835188 0.645625 1.206260 0.066 Uiso 1 1 calc R U . . .
C81 C 0.9200(3) 0.71728(19) 1.17816(13) 0.0565(10) Uani 1 1 d . . . . .
H81 H 0.859331 0.734502 1.157079 0.068 Uiso 1 1 calc R U . . .
C80 C 1.0221(4) 0.74510(19) 1.17978(13) 0.0586(10) Uani 1 1 d . . . . .
H80 H 1.031167 0.781927 1.160052 0.070 Uiso 1 1 calc R U . . .
C85 C 1.1113(3) 0.7198(2) 1.20984(13) 0.0590(10) Uani 1 1 d . . . . .
H85 H 1.182008 0.738876 1.210681 0.071 Uiso 1 1 calc R U . . .
C84 C 1.0972(4) 0.6667(2) 1.23874(14) 0.0640(11) Uani 1 1 d . . . . .
H84 H 1.158150 0.649131 1.259617 0.077 Uiso 1 1 calc R U . . .
C83 C 0.9944(4) 0.6391(2) 1.23728(14) 0.0633(11) Uani 1 1 d . . . . .
H83 H 0.984753 0.602491 1.257144 0.076 Uiso 1 1 calc R U . . .
C1_5 C 0.2330(6) 0.8581(3) 0.9363(2) 0.0331(13) Uani 0.603(7) 1 d . U P A 1
H1A_5 H 0.178937 0.900909 0.948867 0.040 Uiso 0.603(7) 1 calc R U P A 1
H1AB_5 H 0.180472 0.825109 0.936695 0.040 Uiso 0.603(7) 1 calc R U P A 1
C2_5 C 0.3011(9) 0.8656(5) 0.8869(4) 0.0294(18) Uani 0.603(7) 1 d . U P A 1
H2A_5 H 0.255737 0.853288 0.861805 0.035 Uiso 0.603(7) 1 calc R U P A 1
H2AB_5 H 0.311972 0.911362 0.881310 0.035 Uiso 0.603(7) 1 calc R U P A 1
C3_5 C 0.4522(13) 0.8091(6) 0.9343(6) 0.028(2) Uani 0.603(7) 1 d . U P A 1
N3_5 N 0.3424(5) 0.8346(3) 0.96313(19) 0.0286(11) Uani 0.603(7) 1 d . U P A 1
C1_51 C 0.2179(9) 0.8261(6) 0.9364(4) 0.039(2) Uani 0.397(7) 1 d . U P A -1
H1A_51 H 0.152090 0.862231 0.953177 0.046 Uiso 0.397(7) 1 calc R U P A -1
H1AB_51 H 0.179471 0.788800 0.930831 0.046 Uiso 0.397(7) 1 calc R U P A -1
C2_51 C 0.2786(16) 0.8504(8) 0.8903(8) 0.040(3) Uani 0.397(7) 1 d . U P A -1
H2A_51 H 0.262413 0.899343 0.889904 0.048 Uiso 0.397(7) 1 calc R U P A -1
H2AB_51 H 0.245571 0.835567 0.862586 0.048 Uiso 0.397(7) 1 calc R U P A -1
C3_51 C 0.435(2) 0.7971(10) 0.9347(10) 0.036(3) Uani 0.397(7) 1 d . U P A -1
N3_51 N 0.3289(8) 0.8042(5) 0.9639(3) 0.0378(18) Uani 0.397(7) 1 d . U P A -1
N4_1 N 0.4230(2) 0.81839(12) 0.88948(8) 0.0339(6) Uani 1 1 d . . . . .
B1_1 B 0.7832(3) 0.77696(16) 0.98229(11) 0.0281(8) Uani 1 1 d . . . . .
N1_1 N 0.8425(2) 0.76354(12) 1.02895(8) 0.0316(6) Uani 1 1 d . . . . .
C1_1 C 0.6349(3) 0.81704(15) 0.98606(10) 0.0361(7) Uani 1 1 d . . . . .
H1A_1 H 0.591452 0.816795 1.018985 0.043 Uiso 1 1 calc R U . . .
H1AB_1 H 0.626560 0.863416 0.975099 0.043 Uiso 1 1 calc R U . . .
B2_1 B 0.5819(3) 0.77544(19) 0.95147(12) 0.0343(8) Uani 1 1 d . . . . .
C3_1 C 0.7805(3) 0.70780(14) 0.95757(9) 0.0275(7) Uani 1 1 d . . . . .
C4_1 C 0.9832(3) 0.66897(15) 0.98603(10) 0.0328(7) Uani 1 1 d . . . . .
H4A_1 H 1.029509 0.698881 0.967337 0.039 Uiso 1 1 calc R U . . .
H4AB_1 H 1.044707 0.626477 0.990333 0.039 Uiso 1 1 calc R U . . .
C5_1 C 0.9282(3) 0.69977(15) 1.03436(10) 0.0357(7) Uani 1 1 d . . . . .
H5A_1 H 0.881905 0.669994 1.053200 0.043 Uiso 1 1 calc R U . . .
H5AB_1 H 0.997985 0.705371 1.051773 0.043 Uiso 1 1 calc R U . . .
N5_1 N 1.1928(3) 0.93737(13) 0.75017(9) 0.0427(7) Uani 1 1 d . . . . .
C9_1 C 0.8648(3) 0.81144(14) 0.94181(10) 0.0303(7) Uani 1 1 d . . . . .
N6_1 N 0.5907(3) 0.51399(13) 0.81159(11) 0.0499(7) Uani 1 1 d . U . . .
C10_1 C 0.9195(3) 0.83466(14) 0.90775(11) 0.0314(7) Uani 1 1 d . . . . .
C11_1 C 0.9852(3) 0.86132(14) 0.86726(10) 0.0294(7) Uani 1 1 d . . . . .
C12_1 C 0.9955(3) 0.92725(14) 0.86591(11) 0.0326(7) Uani 1 1 d . . . . .
H12_1 H 0.955302 0.955649 0.891940 0.039 Uiso 1 1 calc R U . . .
C13_1 C 1.0629(3) 0.95243(14) 0.82764(11) 0.0339(7) Uani 1 1 d . . . . .
H13_1 H 1.068033 0.997457 0.828135 0.041 Uiso 1 1 calc R U . . .
C14_1 C 1.1229(3) 0.91299(15) 0.78862(10) 0.0327(7) Uani 1 1 d . . . . .
C15_1 C 1.1086(3) 0.84729(15) 0.78910(11) 0.0363(8) Uani 1 1 d . . . . .
H15_1 H 1.145734 0.819243 0.762577 0.044 Uiso 1 1 calc R U . . .
C16_1 C 1.0417(3) 0.82303(15) 0.82729(10) 0.0345(7) Uani 1 1 d . . . . .
H16_1 H 1.033957 0.778474 0.826330 0.041 Uiso 1 1 calc R U . . .
C17_1 C 1.2194(3) 1.00193(16) 0.75553(12) 0.0516(10) Uani 1 1 d . . . . .
H17A_1 H 1.264096 1.014304 0.725618 0.077 Uiso 1 1 calc R U . . .
H17B_1 H 1.272607 1.000078 0.781057 0.077 Uiso 1 1 calc R U . . .
H17C_1 H 1.139299 1.034974 0.763518 0.077 Uiso 1 1 calc R U . . .
C18_1 C 1.2954(4) 0.8905(2) 0.72233(13) 0.0716(13) Uani 1 1 d . . . . .
H18A_1 H 1.331831 0.913535 0.695320 0.107 Uiso 1 1 calc R U . . .
H18B_1 H 1.261999 0.855026 0.710518 0.107 Uiso 1 1 calc R U . . .
H18C_1 H 1.361483 0.871424 0.742416 0.107 Uiso 1 1 calc R U . . .
C19_1 C 0.6481(3) 0.65863(14) 0.90507(10) 0.0292(6) Uani 1 1 d . U . . .
C20_1 C 0.5597(3) 0.62091(15) 0.91782(12) 0.0384(7) Uani 1 1 d . U . . .
H20_1 H 0.508826 0.628499 0.947913 0.046 Uiso 1 1 calc R U . . .
C21_1 C 0.5428(3) 0.57267(15) 0.88829(12) 0.0419(8) Uani 1 1 d . U . . .
H21_1 H 0.482892 0.547144 0.898984 0.050 Uiso 1 1 calc R U . . .
C22_1 C 0.6118(3) 0.56073(15) 0.84327(12) 0.0390(7) Uani 1 1 d . U . . .
C23_1 C 0.7012(3) 0.59867(14) 0.82987(11) 0.0340(7) Uani 1 1 d . U . . .
H23_1 H 0.751473 0.591540 0.799632 0.041 Uiso 1 1 calc R U . . .
C24_1 C 0.7173(3) 0.64631(14) 0.86006(10) 0.0288(6) Uani 1 1 d . U . . .
H24_1 H 0.777780 0.671623 0.849687 0.035 Uiso 1 1 calc R U . . .
C25_1 C 0.5510(4) 0.45652(18) 0.83376(15) 0.0785(13) Uani 1 1 d . U . . .
H25A_1 H 0.534386 0.428687 0.809101 0.118 Uiso 1 1 calc R U . . .
H25B_1 H 0.473404 0.471511 0.856059 0.118 Uiso 1 1 calc R U . . .
H25C_1 H 0.618526 0.430798 0.850985 0.118 Uiso 1 1 calc R U . . .
C26_1 C 0.6783(4) 0.4993(2) 0.76845(15) 0.0718(12) Uani 1 1 d . U . . .
H26A_1 H 0.649660 0.469485 0.748459 0.108 Uiso 1 1 calc R U . . .
H26B_1 H 0.763089 0.477971 0.776447 0.108 Uiso 1 1 calc R U . . .
H26C_1 H 0.681661 0.540569 0.751138 0.108 Uiso 1 1 calc R U . . .
C27_1 C 0.7833(3) 0.79603(14) 1.07208(10) 0.0310(7) Uani 1 1 d . . . . .
C28_1 C 0.6810(3) 0.77787(15) 1.10013(10) 0.0340(7) Uani 1 1 d . . . . .
C29_1 C 0.6248(3) 0.81357(16) 1.14119(11) 0.0388(8) Uani 1 1 d . . . . .
H29_1 H 0.554145 0.801862 1.159658 0.047 Uiso 1 1 calc R U . . .
C30_1 C 0.6694(3) 0.86571(15) 1.15575(11) 0.0400(8) Uani 1 1 d . . . . .
H30_1 H 0.630425 0.889285 1.184145 0.048 Uiso 1 1 calc R U . . .
C31_1 C 0.7705(3) 0.88320(15) 1.12883(11) 0.0405(8) Uani 1 1 d . . . . .
H31_1 H 0.801703 0.918838 1.138953 0.049 Uiso 1 1 calc R U . . .
C32_1 C 0.8280(3) 0.84953(14) 1.08692(11) 0.0348(7) Uani 1 1 d . . . . .
C33_1 C 0.6291(3) 0.72068(16) 1.08665(11) 0.0425(8) Uani 1 1 d . . . . .
H33A_1 H 0.670639 0.704662 1.054583 0.051 Uiso 1 1 calc R U . . .
H33B_1 H 0.536953 0.736749 1.084853 0.051 Uiso 1 1 calc R U . . .
C34_1 C 0.6490(4) 0.66296(17) 1.12134(12) 0.0564(10) Uani 1 1 d . . . . .
H34A_1 H 0.611885 0.627999 1.110892 0.085 Uiso 1 1 calc R U . . .
H34B_1 H 0.607652 0.678260 1.153177 0.085 Uiso 1 1 calc R U . . .
H34C_1 H 0.740184 0.645425 1.122308 0.085 Uiso 1 1 calc R U . . .
C37_1 C 0.9095(3) 0.59362(14) 0.93614(10) 0.0289(7) Uani 1 1 d . . . . .
C38_1 C 0.9934(3) 0.58241(15) 0.89413(10) 0.0317(7) Uani 1 1 d . . . . .
C39_1 C 1.0195(3) 0.52053(16) 0.87302(11) 0.0403(8) Uani 1 1 d . . . . .
H39_1 H 1.078052 0.511630 0.844766 0.048 Uiso 1 1 calc R U . . .
C40_1 C 0.9619(3) 0.47141(16) 0.89229(12) 0.0440(8) Uani 1 1 d . . . . .
H40_1 H 0.980008 0.429386 0.877140 0.053 Uiso 1 1 calc R U . . .
C41_1 C 0.8777(3) 0.48379(16) 0.93373(12) 0.0449(9) Uani 1 1 d . . . . .
H41_1 H 0.837487 0.450103 0.946580 0.054 Uiso 1 1 calc R U . . .
C42_1 C 0.8508(3) 0.54469(15) 0.95701(11) 0.0383(8) Uani 1 1 d . . . . .
C43_1 C 1.0523(3) 0.63608(16) 0.87117(11) 0.0378(8) Uani 1 1 d . . . . .
H43A_1 H 1.007307 0.679026 0.886290 0.045 Uiso 1 1 calc R U . . .
H43B_1 H 1.039818 0.639027 0.837115 0.045 Uiso 1 1 calc R U . . .
C44_1 C 1.1942(3) 0.62510(18) 0.87486(12) 0.0499(9) Uani 1 1 d . . . . .
H44A_1 H 1.225520 0.662473 0.860194 0.075 Uiso 1 1 calc R U . . .
H44B_1 H 1.240336 0.583994 0.858310 0.075 Uiso 1 1 calc R U . . .
H44C_1 H 1.207712 0.621786 0.908456 0.075 Uiso 1 1 calc R U . . .
C57_1 C 0.5199(3) 0.81376(14) 0.84928(10) 0.0285(7) Uani 1 1 d . . . . .
C58_1 C 0.6046(3) 0.85537(14) 0.84749(11) 0.0342(7) Uani 1 1 d . . . . .
C59_1 C 0.7033(3) 0.84574(16) 0.81001(11) 0.0408(8) Uani 1 1 d . . . . .
H59_1 H 0.765319 0.871274 0.808781 0.049 Uiso 1 1 calc R U . . .
C60_1 C 0.7128(3) 0.80024(16) 0.77490(11) 0.0404(8) Uani 1 1 d . . . . .
H60_1 H 0.781716 0.793906 0.749960 0.048 Uiso 1 1 calc R U . . .
C61_1 C 0.6214(3) 0.76323(15) 0.77571(10) 0.0338(7) Uani 1 1 d . . . . .
H61_1 H 0.625397 0.733950 0.750103 0.041 Uiso 1 1 calc R U . . .
C62_1 C 0.5252(3) 0.76852(14) 0.81325(10) 0.0280(7) Uani 1 1 d . . . . .
C63_1 C 0.5886(3) 0.91233(15) 0.88092(12) 0.0488(9) Uani 1 1 d . . . . .
H63A_1 H 0.671773 0.912807 0.891120 0.059 Uiso 1 1 calc R U . . .
H63B_1 H 0.529790 0.906709 0.909615 0.059 Uiso 1 1 calc R U . . .
C64_1 C 0.5359(4) 0.97830(16) 0.85671(15) 0.0733(13) Uani 1 1 d . . . . .
H64A_1 H 0.528567 1.014961 0.878729 0.110 Uiso 1 1 calc R U . . .
H64B_1 H 0.451911 0.978562 0.847909 0.110 Uiso 1 1 calc R U . . .
H64C_1 H 0.593548 0.983497 0.828044 0.110 Uiso 1 1 calc R U . . .
C65_1 C 0.4287(3) 0.72591(15) 0.81633(10) 0.0325(7) Uani 1 1 d . . . . .
H65A_1 H 0.445823 0.693360 0.842289 0.039 Uiso 1 1 calc R U . . .
H65B_1 H 0.343033 0.754731 0.825241 0.039 Uiso 1 1 calc R U . . .
C66_1 C 0.4271(3) 0.68853(16) 0.77129(11) 0.0452(9) Uani 1 1 d . . . . .
H66A_1 H 0.357946 0.665347 0.776046 0.068 Uiso 1 1 calc R U . . .
H66B_1 H 0.508395 0.656222 0.763856 0.068 Uiso 1 1 calc R U . . .
H66C_1 H 0.413910 0.719871 0.744854 0.068 Uiso 1 1 calc R U . . .
C2_1 C 0.6683(3) 0.71058(14) 0.93691(10) 0.0281(7) Uani 1 1 d . . . . .
N2_1 N 0.8832(2) 0.65693(11) 0.95948(8) 0.0278(6) Uani 1 1 d . . . . .
B1_2 B 0.7425(3) 0.77206(15) 0.48618(11) 0.0216(7) Uani 1 1 d . . . . .
N1_2 N 0.8025(2) 0.75425(10) 0.53271(8) 0.0234(5) Uani 1 1 d . . . . .
C1_2 C 0.5920(2) 0.80808(13) 0.49058(9) 0.0231(6) Uani 1 1 d . . . . .
H1A_2 H 0.548112 0.802786 0.522817 0.028 Uiso 1 1 calc R U . . .
H1AB_2 H 0.578356 0.855832 0.482746 0.028 Uiso 1 1 calc R U . . .
B2_2 B 0.5470(3) 0.76863(15) 0.45212(11) 0.0232(7) Uani 1 1 d . . . . .
C2_2 C 0.6404(2) 0.70716(13) 0.43460(9) 0.0224(6) Uani 1 1 d . . . . .
N3_2 N 0.3000(2) 0.80783(11) 0.46363(8) 0.0259(5) Uani 1 1 d . . . . .
C3_2 C 0.7491(2) 0.70447(13) 0.45736(9) 0.0226(6) Uani 1 1 d . . . . .
N4_2 N 0.3884(2) 0.81237(11) 0.39005(8) 0.0242(5) Uani 1 1 d . . . . .
C5_2 C 0.8938(3) 0.69213(14) 0.53569(10) 0.0285(7) Uani 1 1 d . . . . .
H5A_2 H 0.851613 0.659465 0.552971 0.034 Uiso 1 1 calc R U . . .
H5AB_2 H 0.961852 0.698409 0.553768 0.034 Uiso 1 1 calc R U . . .
N5_2 N 1.1111(3) 0.96228(13) 0.26101(9) 0.0418(7) Uani 1 1 d . . . . .
C6_2 C 0.4102(2) 0.79520(13) 0.43465(10) 0.0229(6) Uani 1 1 d . . . . .
N6_2 N 0.5977(2) 0.52339(12) 0.29242(9) 0.0385(6) Uani 1 1 d . U . . .
C7_2 C 0.1908(2) 0.83178(15) 0.43656(10) 0.0303(7) Uani 1 1 d . . . . .
H7A_2 H 0.129855 0.870571 0.452252 0.036 Uiso 1 1 calc R U . . .
H7AB_2 H 0.145948 0.796410 0.432623 0.036 Uiso 1 1 calc R U . . .
C8_2 C 0.2557(2) 0.85063(14) 0.38913(10) 0.0307(7) Uani 1 1 d . . . . .
H8A_2 H 0.218346 0.837078 0.362094 0.037 Uiso 1 1 calc R U . . .
H8AB_2 H 0.250383 0.898894 0.387267 0.037 Uiso 1 1 calc R U . . .
C11_2 C 0.9367(2) 0.87111(13) 0.37833(10) 0.0253(6) Uani 1 1 d . . . . .
C10_2 C 0.8750(3) 0.84011(14) 0.41748(10) 0.0283(7) Uani 1 1 d . . . . .
C9_2 C 0.8212(3) 0.81214(13) 0.44891(10) 0.0255(6) Uani 1 1 d . . . . .
C12_2 C 0.9529(2) 0.93576(13) 0.38110(10) 0.0282(7) Uani 1 1 d . . . . .
H12_2 H 0.922686 0.959938 0.409913 0.034 Uiso 1 1 calc R U . . .
C13_2 C 1.0116(3) 0.96556(14) 0.34319(10) 0.0315(7) Uani 1 1 d . . . . .
H13_2 H 1.021581 1.009383 0.346567 0.038 Uiso 1 1 calc R U . . .
C14_2 C 1.0565(3) 0.93199(14) 0.29994(10) 0.0310(7) Uani 1 1 d . . . . .
C15_2 C 1.0404(3) 0.86717(14) 0.29678(10) 0.0309(7) Uani 1 1 d . . . . .
H15_2 H 1.069977 0.843039 0.267909 0.037 Uiso 1 1 calc R U . . .
C16_2 C 0.9824(3) 0.83806(14) 0.33497(10) 0.0292(7) Uani 1 1 d . . . . .
H16_2 H 0.973074 0.794091 0.331728 0.035 Uiso 1 1 calc R U . . .
C17_2 C 1.1472(3) 1.02397(16) 0.26779(12) 0.0500(9) Uani 1 1 d . . . . .
H17A_2 H 1.180217 1.040008 0.236970 0.075 Uiso 1 1 calc R U . . .
H17B_2 H 1.212994 1.016510 0.289096 0.075 Uiso 1 1 calc R U . . .
H17C_2 H 1.072685 1.057072 0.281877 0.075 Uiso 1 1 calc R U . . .
C18_2 C 1.1814(4) 0.92166(19) 0.22211(12) 0.0647(11) Uani 1 1 d . . . . .
H18A_2 H 1.203451 0.949890 0.195563 0.097 Uiso 1 1 calc R U . . .
H18B_2 H 1.129551 0.893300 0.211867 0.097 Uiso 1 1 calc R U . . .
H18C_2 H 1.259300 0.893917 0.232206 0.097 Uiso 1 1 calc R U . . .
C19_2 C 0.6292(2) 0.65871(13) 0.39820(10) 0.0233(6) Uani 1 1 d . U . . .
C20_2 C 0.7036(3) 0.65282(14) 0.35429(10) 0.0275(6) Uani 1 1 d . U . . .
H20_2 H 0.761583 0.680524 0.347418 0.033 Uiso 1 1 calc R U . . .
C21_2 C 0.6964(3) 0.60781(13) 0.31988(10) 0.0288(6) Uani 1 1 d . U . . .
H21_2 H 0.750375 0.604947 0.290462 0.035 Uiso 1 1 calc R U . . .
C22_2 C 0.6111(3) 0.56678(14) 0.32796(10) 0.0307(6) Uani 1 1 d . U . . .
C23_2 C 0.5346(3) 0.57268(14) 0.37182(10) 0.0301(7) Uani 1 1 d . U . . .
H23_2 H 0.475518 0.545563 0.378596 0.036 Uiso 1 1 calc R U . . .
C24_2 C 0.5439(3) 0.61769(13) 0.40564(10) 0.0279(6) Uani 1 1 d . U . . .
H24_2 H 0.489994 0.620721 0.435070 0.034 Uiso 1 1 calc R U . . .
C25_2 C 0.6889(3) 0.51570(17) 0.25018(12) 0.0511(9) Uani 1 1 d . U . . .
H25A_2 H 0.669218 0.485073 0.228192 0.077 Uiso 1 1 calc R U . . .
H25B_2 H 0.774392 0.497912 0.258826 0.077 Uiso 1 1 calc R U . . .
H25C_2 H 0.685012 0.558887 0.234755 0.077 Uiso 1 1 calc R U . . .
C26_2 C 0.5639(4) 0.46236(17) 0.30956(13) 0.0608(11) Uani 1 1 d . U . . .
H26A_2 H 0.559926 0.435119 0.282370 0.091 Uiso 1 1 calc R U . . .
H26B_2 H 0.480776 0.472979 0.329147 0.091 Uiso 1 1 calc R U . . .
H26C_2 H 0.628100 0.437846 0.328713 0.091 Uiso 1 1 calc R U . . .
C27_2 C 0.7498(2) 0.78569(13) 0.57679(9) 0.0242(6) Uani 1 1 d . . . . .
C28_2 C 0.6471(3) 0.76832(14) 0.60511(10) 0.0286(7) Uani 1 1 d . . . . .
C29_2 C 0.5961(3) 0.80255(15) 0.64732(10) 0.0369(8) Uani 1 1 d . . . . .
H29_2 H 0.525328 0.791402 0.666088 0.044 Uiso 1 1 calc R U . . .
C30_2 C 0.6458(3) 0.85212(15) 0.66245(11) 0.0403(8) Uani 1 1 d . . . . .
H30_2 H 0.608911 0.875473 0.691127 0.048 Uiso 1 1 calc R U . . .
C31_2 C 0.7495(3) 0.86763(15) 0.63565(11) 0.0361(8) Uani 1 1 d . . . . .
H31_2 H 0.786160 0.900600 0.646786 0.043 Uiso 1 1 calc R U . . .
C32_2 C 0.8015(3) 0.83599(13) 0.59266(10) 0.0281(7) Uani 1 1 d . . . . .
C33_2 C 0.5920(3) 0.71195(14) 0.59117(11) 0.0353(7) Uani 1 1 d . . . . .
H33A_2 H 0.630258 0.697219 0.558484 0.042 Uiso 1 1 calc R U . . .
H33B_2 H 0.499396 0.728591 0.590814 0.042 Uiso 1 1 calc R U . . .
C34_2 C 0.6148(4) 0.65266(16) 0.62456(12) 0.0544(10) Uani 1 1 d . . . . .
H34A_2 H 0.575675 0.618510 0.614153 0.082 Uiso 1 1 calc R U . . .
H34B_2 H 0.577083 0.666771 0.657014 0.082 Uiso 1 1 calc R U . . .
H34C_2 H 0.706447 0.634578 0.624005 0.082 Uiso 1 1 calc R U . . .
C35_2 C 0.9135(3) 0.85610(14) 0.56350(12) 0.0395(8) Uani 1 1 d . . . . .
H35A_2 H 0.978720 0.857148 0.584485 0.047 Uiso 1 1 calc R U . . .
H35B_2 H 0.951755 0.822235 0.538581 0.047 Uiso 1 1 calc R U . . .
C36_2 C 0.8770(3) 0.92279(16) 0.54018(13) 0.0547(10) Uani 1 1 d . . . . .
H36A_2 H 0.953395 0.934464 0.523604 0.082 Uiso 1 1 calc R U . . .
H36B_2 H 0.835903 0.956299 0.564517 0.082 Uiso 1 1 calc R U . . .
H36C_2 H 0.818036 0.920999 0.517249 0.082 Uiso 1 1 calc R U . . .
C37_2 C 0.8857(3) 0.59337(13) 0.43193(10) 0.0259(6) Uani 1 1 d . . . . .
C38_2 C 0.9746(3) 0.58615(14) 0.39115(10) 0.0287(7) Uani 1 1 d . . . . .
C39_2 C 1.0078(3) 0.52561(15) 0.36766(11) 0.0369(8) Uani 1 1 d . . . . .
H39_2 H 1.068414 0.519598 0.339899 0.044 Uiso 1 1 calc R U . . .
C40_2 C 0.9540(3) 0.47393(15) 0.38406(12) 0.0432(8) Uani 1 1 d . . . . .
H40_2 H 0.978600 0.432540 0.367875 0.052 Uiso 1 1 calc R U . . .
C41_2 C 0.8651(3) 0.48234(15) 0.42367(12) 0.0388(8) Uani 1 1 d . . . . .
H41_2 H 0.827193 0.446783 0.434116 0.047 Uiso 1 1 calc R U . . .
C42_2 C 0.8291(3) 0.54168(13) 0.44893(10) 0.0290(7) Uani 1 1 d . . . . .
C44_2 C 1.1728(3) 0.63250(17) 0.37436(12) 0.0465(9) Uani 1 1 d . . . . .
H44A_2 H 1.201998 0.671285 0.361233 0.070 Uiso 1 1 calc R U . . .
H44B_2 H 1.219489 0.592962 0.356062 0.070 Uiso 1 1 calc R U . . .
H44C_2 H 1.188060 0.626581 0.407713 0.070 Uiso 1 1 calc R U . . .
C43_2 C 1.0308(3) 0.64288(15) 0.37137(11) 0.0351(7) Uani 1 1 d . . . . .
H43A_2 H 0.985098 0.683862 0.388943 0.042 Uiso 1 1 calc R U . . .
H43B_2 H 1.016499 0.649599 0.337605 0.042 Uiso 1 1 calc R U . . .
C45_2 C 0.7322(3) 0.54908(14) 0.49250(11) 0.0339(7) Uani 1 1 d . . . . .
H45A_2 H 0.656784 0.534893 0.484687 0.041 Uiso 1 1 calc R U . . .
H45B_2 H 0.704852 0.596494 0.501586 0.041 Uiso 1 1 calc R U . . .
C46_2 C 0.7810(3) 0.50928(17) 0.53455(12) 0.0498(9) Uani 1 1 d . . . . .
H46A_2 H 0.714163 0.516664 0.561845 0.075 Uiso 1 1 calc R U . . .
H46B_2 H 0.855243 0.523336 0.542770 0.075 Uiso 1 1 calc R U . . .
H46C_2 H 0.805275 0.462062 0.526292 0.075 Uiso 1 1 calc R U . . .
C47_2 C 0.2807(2) 0.80431(14) 0.51488(10) 0.0261(6) Uani 1 1 d . . . . .
C48_2 C 0.2663(2) 0.74510(14) 0.53707(10) 0.0271(7) Uani 1 1 d . . . . .
C49_2 C 0.2388(3) 0.74560(16) 0.58627(11) 0.0369(8) Uani 1 1 d . . . . .
H49_2 H 0.226466 0.706367 0.602339 0.044 Uiso 1 1 calc R U . . .
C50_2 C 0.2292(3) 0.80205(17) 0.61222(11) 0.0423(8) Uani 1 1 d . . . . .
H50_2 H 0.211955 0.801162 0.645950 0.051 Uiso 1 1 calc R U . . .
C51_2 C 0.2443(3) 0.85983(16) 0.58955(11) 0.0387(8) Uani 1 1 d . . . . .
H51_2 H 0.237854 0.898370 0.607885 0.046 Uiso 1 1 calc R U . . .
C52_2 C 0.2690(3) 0.86250(14) 0.54032(10) 0.0300(7) Uani 1 1 d . . . . .
C53_2 C 0.2792(3) 0.68163(14) 0.51039(11) 0.0321(7) Uani 1 1 d . . . . .
H53A_2 H 0.300919 0.689124 0.475954 0.038 Uiso 1 1 calc R U . . .
H53B_2 H 0.196634 0.668806 0.514919 0.038 Uiso 1 1 calc R U . . .
C54_2 C 0.3815(3) 0.62494(15) 0.52714(11) 0.0400(8) Uani 1 1 d . . . . .
H54A_2 H 0.388075 0.584984 0.508471 0.060 Uiso 1 1 calc R U . . .
H54B_2 H 0.358593 0.616114 0.560913 0.060 Uiso 1 1 calc R U . . .
H54C_2 H 0.463431 0.637445 0.522757 0.060 Uiso 1 1 calc R U . . .
C55_2 C 0.2799(3) 0.92716(15) 0.51611(11) 0.0391(8) Uani 1 1 d . . . . .
H55A_2 H 0.193278 0.955006 0.514862 0.047 Uiso 1 1 calc R U . . .
H55B_2 H 0.320208 0.917498 0.482893 0.047 Uiso 1 1 calc R U . . .
C56_2 C 0.3561(3) 0.96700(16) 0.53999(13) 0.0489(9) Uani 1 1 d . . . . .
H56A_2 H 0.362904 1.006461 0.520933 0.073 Uiso 1 1 calc R U . . .
H56B_2 H 0.441365 0.939538 0.542434 0.073 Uiso 1 1 calc R U . . .
H56C_2 H 0.312897 0.980538 0.571924 0.073 Uiso 1 1 calc R U . . .
C57_2 C 0.4862(2) 0.81598(13) 0.35104(9) 0.0236(6) Uani 1 1 d . . . . .
C58_2 C 0.4992(3) 0.77601(13) 0.31111(10) 0.0264(6) Uani 1 1 d . . . . .
C59_2 C 0.5961(3) 0.77890(15) 0.27480(10) 0.0345(7) Uani 1 1 d . . . . .
H59_2 H 0.605492 0.753010 0.246881 0.041 Uiso 1 1 calc R U . . .
C60_2 C 0.6793(3) 0.81898(15) 0.27864(11) 0.0372(8) Uani 1 1 d . . . . .
H60_2 H 0.748791 0.818168 0.254474 0.045 Uiso 1 1 calc R U . . .
C61_2 C 0.6614(3) 0.85992(14) 0.31742(10) 0.0328(7) Uani 1 1 d . . . . .
H61_2 H 0.717642 0.888161 0.319295 0.039 Uiso 1 1 calc R U . . .
C62_2 C 0.5628(3) 0.86086(13) 0.35393(10) 0.0259(6) Uani 1 1 d . . . . .
C63_2 C 0.4115(3) 0.72958(14) 0.30871(10) 0.0328(7) Uani 1 1 d . . . . .
H63A_2 H 0.426214 0.696193 0.334289 0.039 Uiso 1 1 calc R U . . .
H63B_2 H 0.322602 0.755559 0.315394 0.039 Uiso 1 1 calc R U . . .
C64_2 C 0.4264(3) 0.69342(17) 0.26180(11) 0.0484(9) Uani 1 1 d . . . . .
H64A_2 H 0.365521 0.665163 0.263675 0.073 Uiso 1 1 calc R U . . .
H64B_2 H 0.513019 0.665945 0.255273 0.073 Uiso 1 1 calc R U . . .
H64C_2 H 0.410131 0.725787 0.236141 0.073 Uiso 1 1 calc R U . . .
C65_2 C 0.5370(3) 0.91393(13) 0.39170(10) 0.0307(7) Uani 1 1 d . . . . .
H65A_2 H 0.617735 0.916056 0.403210 0.037 Uiso 1 1 calc R U . . .
H65B_2 H 0.479713 0.902448 0.419046 0.037 Uiso 1 1 calc R U . . .
C66_2 C 0.4756(3) 0.98173(15) 0.37204(12) 0.0483(9) Uani 1 1 d . . . . .
H66A_2 H 0.455468 1.014828 0.397595 0.072 Uiso 1 1 calc R U . . .
H66B_2 H 0.397390 0.979188 0.359494 0.072 Uiso 1 1 calc R U . . .
H66C_2 H 0.534784 0.994555 0.346454 0.072 Uiso 1 1 calc R U . . .
C4_2 C 0.9512(2) 0.66599(14) 0.48666(10) 0.0287(7) Uani 1 1 d . . . . .
H4A_2 H 0.996123 0.698059 0.470021 0.034 Uiso 1 1 calc R U . . .
H4AB_2 H 1.014657 0.623750 0.489642 0.034 Uiso 1 1 calc R U . . .
N2_2 N 0.8548(2) 0.65474(11) 0.45789(8) 0.0232(5) Uani 1 1 d . . . . .
C35_3 C 0.9404(16) 0.8667(8) 1.0551(6) 0.049(3) Uani 0.689(7) 1 d . U P B 1
H35A_3 H 1.015719 0.829300 1.055615 0.059 Uiso 0.689(7) 1 calc R U P B 1
H35B_3 H 0.920183 0.871885 1.021940 0.059 Uiso 0.689(7) 1 calc R U P B 1
C36_3 C 0.9730(5) 0.9287(3) 1.06985(19) 0.0521(18) Uani 0.689(7) 1 d . U P B 1
H36A_3 H 1.042674 0.938074 1.047257 0.078 Uiso 0.689(7) 1 calc R U P B 1
H36B_3 H 0.999234 0.922867 1.101783 0.078 Uiso 0.689(7) 1 calc R U P B 1
H36C_3 H 0.898371 0.965883 1.070156 0.078 Uiso 0.689(7) 1 calc R U P B 1
C35_31 C 0.941(4) 0.8725(17) 1.0600(12) 0.044(4) Uani 0.311(7) 1 d . U P B -1
H35A_31 H 0.995259 0.880347 1.083421 0.052 Uiso 0.311(7) 1 calc R U P B -1
H35B_31 H 0.991203 0.835864 1.038945 0.052 Uiso 0.311(7) 1 calc R U P B -1
C36_31 C 0.9100(11) 0.9335(5) 1.0303(4) 0.050(4) Uani 0.311(7) 1 d . U P B -1
H36A_31 H 0.987267 0.939006 1.010362 0.075 Uiso 0.311(7) 1 calc R U P B -1
H36B_31 H 0.876402 0.972223 1.051131 0.075 Uiso 0.311(7) 1 calc R U P B -1
H36C_31 H 0.846246 0.929310 1.009966 0.075 Uiso 0.311(7) 1 calc R U P B -1
C45_4 C 0.7677(8) 0.5619(4) 1.0063(3) 0.0326(17) Uani 0.701(11) 1 d . U P C 1
H45A_4 H 0.823954 0.564877 1.030439 0.039 Uiso 0.701(11) 1 calc R U P C 1
H45B_4 H 0.709203 0.605998 1.004137 0.039 Uiso 0.701(11) 1 calc R U P C 1
C46_4 C 0.6904(7) 0.5117(2) 1.0226(2) 0.048(2) Uani 0.701(11) 1 d . U P C 1
H46A_4 H 0.633083 0.527867 1.051581 0.072 Uiso 0.701(11) 1 calc R U P C 1
H46B_4 H 0.747740 0.469370 1.029292 0.072 Uiso 0.701(11) 1 calc R U P C 1
H46C_4 H 0.640441 0.505261 0.997557 0.072 Uiso 0.701(11) 1 calc R U P C 1
C45_41 C 0.745(2) 0.5507(10) 0.9930(7) 0.044(5) Uani 0.299(11) 1 d . U P C -1
H45A_41 H 0.676312 0.536012 0.980063 0.052 Uiso 0.299(11) 1 calc R U P C -1
H45B_41 H 0.713175 0.597848 1.002284 0.052 Uiso 0.299(11) 1 calc R U P C -1
C46_41 C 0.7795(18) 0.5097(7) 1.0368(5) 0.058(5) Uani 0.299(11) 1 d . U P C -1
H46A_41 H 0.702059 0.510292 1.058836 0.087 Uiso 0.299(11) 1 calc R U P C -1
H46B_41 H 0.837779 0.528521 1.052642 0.087 Uiso 0.299(11) 1 calc R U P C -1
H46C_41 H 0.820572 0.463916 1.027251 0.087 Uiso 0.299(11) 1 calc R U P C -1
C47_5 C 0.3258(4) 0.8331(2) 1.01355(14) 0.0294(12) Uani 0.603(7) 1 d G U P A 1
C48_5 C 0.3354(5) 0.88803(19) 1.03852(16) 0.0386(13) Uani 0.603(7) 1 d G U P A
1
C49_5 C 0.3150(5) 0.8886(2) 1.08799(16) 0.0430(14) Uani 0.603(7) 1 d G U P A 1
H49_5 H 0.321603 0.926075 1.105047 0.052 Uiso 0.603(7) 1 calc R U P A 1
C50_5 C 0.2850(5) 0.8342(2) 1.11250(14) 0.0425(14) Uani 0.603(7) 1 d G U P A 1
H50_5 H 0.271064 0.834549 1.146309 0.051 Uiso 0.603(7) 1 calc R U P A 1
C51_5 C 0.2754(5) 0.7793(2) 1.08754(17) 0.0360(13) Uani 0.603(7) 1 d G U P A 1
H51_5 H 0.254849 0.742140 1.104288 0.043 Uiso 0.603(7) 1 calc R U P A 1
C52_5 C 0.2958(5) 0.7788(2) 1.03807(17) 0.0326(12) Uani 0.603(7) 1 d G U P A 1
C53_5 C 0.3703(6) 0.9479(3) 1.0144(2) 0.0448(15) Uani 0.603(7) 1 d . U P A 1
H53A_5 H 0.400909 0.937072 0.980418 0.054 Uiso 0.603(7) 1 calc R U P A 1
H53B_5 H 0.441595 0.957711 1.028914 0.054 Uiso 0.603(7) 1 calc R U P A 1
C54_5 C 0.2629(6) 1.0096(3) 1.0172(2) 0.0521(17) Uani 0.603(7) 1 d . U P A 1
H54A_5 H 0.290216 1.044622 0.997685 0.078 Uiso 0.603(7) 1 calc R U P A 1
H54B_5 H 0.239929 1.024535 1.050383 0.078 Uiso 0.603(7) 1 calc R U P A 1
H54C_5 H 0.188983 0.999452 1.005453 0.078 Uiso 0.603(7) 1 calc R U P A 1
C55_5 C 0.2833(7) 0.7201(3) 1.0100(3) 0.0452(15) Uani 0.603(7) 1 d . U P A 1
H55A_5 H 0.336929 0.718508 0.978864 0.054 Uiso 0.603(7) 1 calc R U P A 1
H55B_5 H 0.193953 0.727043 1.003743 0.054 Uiso 0.603(7) 1 calc R U P A 1
C56_5 C 0.3210(9) 0.6534(3) 1.0346(3) 0.0573(19) Uani 0.603(7) 1 d . U P A 1
H56A_5 H 0.323953 0.617644 1.012374 0.086 Uiso 0.603(7) 1 calc R U P A 1
H56B_5 H 0.258374 0.651158 1.062388 0.086 Uiso 0.603(7) 1 calc R U P A 1
H56C_5 H 0.404939 0.648586 1.044942 0.086 Uiso 0.603(7) 1 calc R U P A 1
C47_51 C 0.3119(7) 0.8041(4) 1.0147(2) 0.0421(19) Uani 0.397(7) 1 d G U P A -1
C48_51 C 0.3094(7) 0.8612(4) 1.0396(3) 0.050(2) Uani 0.397(7) 1 d G U P A -1
C49_51 C 0.2887(8) 0.8617(4) 1.0891(3) 0.050(2) Uani 0.397(7) 1 d G U P A -1
H49_51 H 0.287016 0.900707 1.106074 0.060 Uiso 0.397(7) 1 calc R U P A -1
C50_51 C 0.2705(8) 0.8050(4) 1.1136(2) 0.051(2) Uani 0.397(7) 1 d G U P A -1
H50_51 H 0.256312 0.805373 1.147433 0.062 Uiso 0.397(7) 1 calc R U P A -1
C51_51 C 0.2730(8) 0.7479(4) 1.0887(3) 0.048(2) Uani 0.397(7) 1 d G U P A -1
H51_51 H 0.260488 0.709229 1.105516 0.058 Uiso 0.397(7) 1 calc R U P A -1
C52_51 C 0.2937(7) 0.7475(4) 1.0393(3) 0.0403(19) Uani 0.397(7) 1 d G U P A -1
C53_51 C 0.3190(10) 0.9233(6) 1.0101(4) 0.061(2) Uani 0.397(7) 1 d . U P A -1
H53A_51 H 0.239013 0.939369 0.995979 0.073 Uiso 0.397(7) 1 calc R U P A -1
H53B_51 H 0.388711 0.910769 0.983528 0.073 Uiso 0.397(7) 1 calc R U P A -1
C54_51 C 0.3433(11) 0.9804(6) 1.0380(4) 0.072(3) Uani 0.397(7) 1 d . U P A -1
H54A_51 H 0.358336 1.015801 1.015953 0.109 Uiso 0.397(7) 1 calc R U P A -1
H54B_51 H 0.417962 0.964131 1.054582 0.109 Uiso 0.397(7) 1 calc R U P A -1
H54C_51 H 0.268964 0.997793 1.061353 0.109 Uiso 0.397(7) 1 calc R U P A -1
C55_51 C 0.2988(9) 0.6835(6) 1.0156(4) 0.045(2) Uani 0.397(7) 1 d . U P A -1
H55A_51 H 0.320455 0.688285 0.980847 0.054 Uiso 0.397(7) 1 calc R U P A -1
H55B_51 H 0.213516 0.673828 1.021226 0.054 Uiso 0.397(7) 1 calc R U P A -1
C56_51 C 0.3972(9) 0.6239(5) 1.0335(3) 0.050(2) Uani 0.397(7) 1 d . U P A -1
H56A_51 H 0.406536 0.585322 1.013091 0.075 Uiso 0.397(7) 1 calc R U P A -1
H56B_51 H 0.367594 0.613301 1.066347 0.075 Uiso 0.397(7) 1 calc R U P A -1
H56C_51 H 0.479442 0.635593 1.032431 0.075 Uiso 0.397(7) 1 calc R U P A -1


_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
C73 C74 1.378(4) . ?
C73 C72 1.382(5) . ?
C73 H73 0.9500 . ?
C72 C71 1.386(5) . ?
C72 H72 0.9500 . ?
C71 C70 1.376(5) . ?
C71 H71 0.9500 . ?
C70 C75 1.389(5) . ?
C70 H70 0.9500 . ?
C75 C74 1.387(5) . ?
C75 H75 0.9500 . ?
C74 H74 0.9500 . ?
C82 C81 1.373(5) . ?
C82 C83 1.375(5) . ?
C82 H82 0.9500 . ?
C81 C80 1.377(5) . ?
C81 H81 0.9500 . ?
C80 C85 1.378(5) . ?
C80 H80 0.9500 . ?
C85 C84 1.380(5) . ?
C85 H85 0.9500 . ?
C84 C83 1.380(5) . ?
C84 H84 0.9500 . ?
C83 H83 0.9500 . ?
C1_5 C1_51 0.720(9) . ?
C1_5 C2_51 1.33(2) . ?
C1_5 N3_5 1.478(7) . ?
C1_5 C2_5 1.518(12) . ?
C1_5 N3_51 1.602(11) . ?
C1_5 H1A_5 0.9900 . ?
C1_5 H1AB_5 0.9900 . ?
C2_5 N4_1 1.464(10) . ?
C2_5 C1_51 1.847(15) . ?
C2_5 H2A_5 0.9900 . ?
C2_5 H2AB_5 0.9900 . ?
C3_5 N4_1 1.346(18) . ?
C3_5 N3_5 1.362(14) . ?
C3_5 N3_51 1.513(18) . ?
C3_5 B2_1 1.557(16) . ?
N3_5 N3_51 0.678(8) . ?
N3_5 C3_51 1.31(3) . ?
N3_5 C47_5 1.417(6) . ?
N3_5 C47_51 1.601(9) . ?
N3_5 C1_51 1.684(11) . ?
C1_51 N3_51 1.498(12) . ?
C1_51 C2_51 1.515(19) . ?
C1_51 H1A_51 0.9900 . ?
C1_51 H1AB_51 0.9900 . ?
C2_51 N4_1 1.557(17) . ?
C2_51 H2A_51 0.9900 . ?
C2_51 H2AB_51 0.9900 . ?
C3_51 N3_51 1.31(2) . ?
C3_51 N4_1 1.36(3) . ?
C3_51 B2_1 1.69(2) . ?
N3_51 C47_51 1.428(10) . ?
N3_51 C47_5 1.540(10) . ?
N4_1 C57_1 1.438(4) . ?
B1_1 N1_1 1.537(4) . ?
B1_1 C9_1 1.615(4) . ?
B1_1 C3_1 1.623(4) . ?
B1_1 C1_1 1.627(4) . ?
N1_1 C27_1 1.415(4) . ?
N1_1 C5_1 1.447(4) . ?
C1_1 B2_1 1.573(4) . ?
C1_1 H1A_1 0.9900 . ?
C1_1 H1AB_1 0.9900 . ?
B2_1 C2_1 1.485(5) . ?
C3_1 N2_1 1.352(3) . ?
C3_1 C2_1 1.413(4) . ?
C4_1 N2_1 1.475(3) . ?
C4_1 C5_1 1.516(4) . ?
C4_1 H4A_1 0.9900 . ?
C4_1 H4AB_1 0.9900 . ?
C5_1 H5A_1 0.9900 . ?
C5_1 H5AB_1 0.9900 . ?
N5_1 C14_1 1.399(4) . ?
N5_1 C17_1 1.452(4) . ?
N5_1 C18_1 1.457(5) . ?
C9_1 C10_1 1.216(4) . ?
N6_1 C22_1 1.418(4) . ?
N6_1 C26_1 1.442(5) . ?
N6_1 C25_1 1.461(4) . ?
C10_1 C11_1 1.439(4) . ?
C11_1 C16_1 1.390(4) . ?
C11_1 C12_1 1.399(4) . ?
C12_1 C13_1 1.389(4) . ?
C12_1 H12_1 0.9500 . ?
C13_1 C14_1 1.390(4) . ?
C13_1 H13_1 0.9500 . ?
C14_1 C15_1 1.408(4) . ?
C15_1 C16_1 1.375(4) . ?
C15_1 H15_1 0.9500 . ?
C16_1 H16_1 0.9500 . ?
C17_1 H17A_1 0.9800 . ?
C17_1 H17B_1 0.9800 . ?
C17_1 H17C_1 0.9800 . ?
C18_1 H18A_1 0.9800 . ?
C18_1 H18B_1 0.9800 . ?
C18_1 H18C_1 0.9800 . ?
C19_1 C20_1 1.387(4) . ?
C19_1 C24_1 1.392(4) . ?
C19_1 C2_1 1.499(4) . ?
C20_1 C21_1 1.383(4) . ?
C20_1 H20_1 0.9500 . ?
C21_1 C22_1 1.391(4) . ?
C21_1 H21_1 0.9500 . ?
C22_1 C23_1 1.402(4) . ?
C23_1 C24_1 1.382(4) . ?
C23_1 H23_1 0.9500 . ?
C24_1 H24_1 0.9500 . ?
C25_1 H25A_1 0.9800 . ?
C25_1 H25B_1 0.9800 . ?
C25_1 H25C_1 0.9800 . ?
C26_1 H26A_1 0.9800 . ?
C26_1 H26B_1 0.9800 . ?
C26_1 H26C_1 0.9800 . ?
C27_1 C28_1 1.403(4) . ?
C27_1 C32_1 1.409(4) . ?
C28_1 C29_1 1.388(4) . ?
C28_1 C33_1 1.508(4) . ?
C29_1 C30_1 1.380(4) . ?
C29_1 H29_1 0.9500 . ?
C30_1 C31_1 1.372(4) . ?
C30_1 H30_1 0.9500 . ?
C31_1 C32_1 1.392(4) . ?
C31_1 H31_1 0.9500 . ?
C32_1 C35_31 1.53(4) . ?
C32_1 C35_3 1.530(18) . ?
C33_1 C34_1 1.521(4) . ?
C33_1 H33A_1 0.9900 . ?
C33_1 H33B_1 0.9900 . ?
C34_1 H34A_1 0.9800 . ?
C34_1 H34B_1 0.9800 . ?
C34_1 H34C_1 0.9800 . ?
C37_1 C38_1 1.393(4) . ?
C37_1 C42_1 1.402(4) . ?
C37_1 N2_1 1.439(3) . ?
C38_1 C39_1 1.384(4) . ?
C38_1 C43_1 1.504(4) . ?
C39_1 C40_1 1.383(4) . ?
C39_1 H39_1 0.9500 . ?
C40_1 C41_1 1.382(4) . ?
C40_1 H40_1 0.9500 . ?
C41_1 C42_1 1.394(4) . ?
C41_1 H41_1 0.9500 . ?
C42_1 C45_41 1.42(2) . ?
C42_1 C45_4 1.562(9) . ?
C43_1 C44_1 1.529(4) . ?
C43_1 H43A_1 0.9900 . ?
C43_1 H43B_1 0.9900 . ?
C44_1 H44A_1 0.9800 . ?
C44_1 H44B_1 0.9800 . ?
C44_1 H44C_1 0.9800 . ?
C57_1 C62_1 1.394(4) . ?
C57_1 C58_1 1.401(4) . ?
C58_1 C59_1 1.393(4) . ?
C58_1 C63_1 1.500(4) . ?
C59_1 C60_1 1.369(4) . ?
C59_1 H59_1 0.9500 . ?
C60_1 C61_1 1.392(4) . ?
C60_1 H60_1 0.9500 . ?
C61_1 C62_1 1.381(4) . ?
C61_1 H61_1 0.9500 . ?
C62_1 C65_1 1.519(4) . ?
C63_1 C64_1 1.534(4) . ?
C63_1 H63A_1 0.9900 . ?
C63_1 H63B_1 0.9900 . ?
C64_1 H64A_1 0.9800 . ?
C64_1 H64B_1 0.9800 . ?
C64_1 H64C_1 0.9800 . ?
C65_1 C66_1 1.517(4) . ?
C65_1 H65A_1 0.9900 . ?
C65_1 H65B_1 0.9900 . ?
C66_1 H66A_1 0.9800 . ?
C66_1 H66B_1 0.9800 . ?
C66_1 H66C_1 0.9800 . ?
B1_2 N1_2 1.545(4) . ?
B1_2 C9_2 1.610(4) . ?
B1_2 C3_2 1.626(4) . ?
B1_2 C1_2 1.627(4) . ?
N1_2 C27_2 1.414(3) . ?
N1_2 C5_2 1.440(3) . ?
C1_2 B2_2 1.575(4) . ?
C1_2 H1A_2 0.9900 . ?
C1_2 H1AB_2 0.9900 . ?
B2_2 C2_2 1.485(4) . ?
B2_2 C6_2 1.602(4) . ?
C2_2 C3_2 1.412(4) . ?
C2_2 C19_2 1.497(4) . ?
N3_2 C6_2 1.340(3) . ?
N3_2 C47_2 1.442(3) . ?
N3_2 C7_2 1.481(3) . ?
C3_2 N2_2 1.357(3) . ?
N4_2 C6_2 1.339(3) . ?
N4_2 C57_2 1.446(3) . ?
N4_2 C8_2 1.483(3) . ?
C5_2 C4_2 1.508(4) . ?
C5_2 H5A_2 0.9900 . ?
C5_2 H5AB_2 0.9900 . ?
N5_2 C14_2 1.390(4) . ?
N5_2 C18_2 1.429(4) . ?
N5_2 C17_2 1.450(4) . ?
N6_2 C22_2 1.414(3) . ?
N6_2 C25_2 1.439(4) . ?
N6_2 C26_2 1.454(4) . ?
C7_2 C8_2 1.520(4) . ?
C7_2 H7A_2 0.9900 . ?
C7_2 H7AB_2 0.9900 . ?
C8_2 H8A_2 0.9900 . ?
C8_2 H8AB_2 0.9900 . ?
C11_2 C16_2 1.398(4) . ?
C11_2 C12_2 1.400(4) . ?
C11_2 C10_2 1.437(4) . ?
C10_2 C9_2 1.212(4) . ?
C12_2 C13_2 1.384(4) . ?
C12_2 H12_2 0.9500 . ?
C13_2 C14_2 1.400(4) . ?
C13_2 H13_2 0.9500 . ?
C14_2 C15_2 1.404(4) . ?
C15_2 C16_2 1.379(4) . ?
C15_2 H15_2 0.9500 . ?
C16_2 H16_2 0.9500 . ?
C17_2 H17A_2 0.9800 . ?
C17_2 H17B_2 0.9800 . ?
C17_2 H17C_2 0.9800 . ?
C18_2 H18A_2 0.9800 . ?
C18_2 H18B_2 0.9800 . ?
C18_2 H18C_2 0.9800 . ?
C19_2 C20_2 1.385(4) . ?
C19_2 C24_2 1.396(4) . ?
C20_2 C21_2 1.391(4) . ?
C20_2 H20_2 0.9500 . ?
C21_2 C22_2 1.397(4) . ?
C21_2 H21_2 0.9500 . ?
C22_2 C23_2 1.395(4) . ?
C23_2 C24_2 1.387(4) . ?
C23_2 H23_2 0.9500 . ?
C24_2 H24_2 0.9500 . ?
C25_2 H25A_2 0.9800 . ?
C25_2 H25B_2 0.9800 . ?
C25_2 H25C_2 0.9800 . ?
C26_2 H26A_2 0.9800 . ?
C26_2 H26B_2 0.9800 . ?
C26_2 H26C_2 0.9800 . ?
C27_2 C28_2 1.403(4) . ?
C27_2 C32_2 1.408(4) . ?
C28_2 C29_2 1.390(4) . ?
C28_2 C33_2 1.519(4) . ?
C29_2 C30_2 1.373(4) . ?
C29_2 H29_2 0.9500 . ?
C30_2 C31_2 1.376(4) . ?
C30_2 H30_2 0.9500 . ?
C31_2 C32_2 1.388(4) . ?
C31_2 H31_2 0.9500 . ?
C32_2 C35_2 1.518(4) . ?
C33_2 C34_2 1.523(4) . ?
C33_2 H33A_2 0.9900 . ?
C33_2 H33B_2 0.9900 . ?
C34_2 H34A_2 0.9800 . ?
C34_2 H34B_2 0.9800 . ?
C34_2 H34C_2 0.9800 . ?
C35_2 C36_2 1.506(4) . ?
C35_2 H35A_2 0.9900 . ?
C35_2 H35B_2 0.9900 . ?
C36_2 H36A_2 0.9800 . ?
C36_2 H36B_2 0.9800 . ?
C36_2 H36C_2 0.9800 . ?
C37_2 C38_2 1.395(4) . ?
C37_2 C42_2 1.403(4) . ?
C37_2 N2_2 1.437(3) . ?
C38_2 C39_2 1.387(4) . ?
C38_2 C43_2 1.513(4) . ?
C39_2 C40_2 1.381(4) . ?
C39_2 H39_2 0.9500 . ?
C40_2 C41_2 1.370(4) . ?
C40_2 H40_2 0.9500 . ?
C41_2 C42_2 1.390(4) . ?
C41_2 H41_2 0.9500 . ?
C42_2 C45_2 1.503(4) . ?
C44_2 C43_2 1.527(4) . ?
C44_2 H44A_2 0.9800 . ?
C44_2 H44B_2 0.9800 . ?
C44_2 H44C_2 0.9800 . ?
C43_2 H43A_2 0.9900 . ?
C43_2 H43B_2 0.9900 . ?
C45_2 C46_2 1.512(4) . ?
C45_2 H45A_2 0.9900 . ?
C45_2 H45B_2 0.9900 . ?
C46_2 H46A_2 0.9800 . ?
C46_2 H46B_2 0.9800 . ?
C46_2 H46C_2 0.9800 . ?
C47_2 C52_2 1.396(4) . ?
C47_2 C48_2 1.397(4) . ?
C48_2 C49_2 1.387(4) . ?
C48_2 C53_2 1.506(4) . ?
C49_2 C50_2 1.377(4) . ?
C49_2 H49_2 0.9500 . ?
C50_2 C51_2 1.378(4) . ?
C50_2 H50_2 0.9500 . ?
C51_2 C52_2 1.387(4) . ?
C51_2 H51_2 0.9500 . ?
C52_2 C55_2 1.512(4) . ?
C53_2 C54_2 1.531(4) . ?
C53_2 H53A_2 0.9900 . ?
C53_2 H53B_2 0.9900 . ?
C54_2 H54A_2 0.9800 . ?
C54_2 H54B_2 0.9800 . ?
C54_2 H54C_2 0.9800 . ?
C55_2 C56_2 1.529(4) . ?
C55_2 H55A_2 0.9900 . ?
C55_2 H55B_2 0.9900 . ?
C56_2 H56A_2 0.9800 . ?
C56_2 H56B_2 0.9800 . ?
C56_2 H56C_2 0.9800 . ?
C57_2 C58_2 1.395(4) . ?
C57_2 C62_2 1.401(4) . ?
C58_2 C59_2 1.386(4) . ?
C58_2 C63_2 1.518(4) . ?
C59_2 C60_2 1.385(4) . ?
C59_2 H59_2 0.9500 . ?
C60_2 C61_2 1.374(4) . ?
C60_2 H60_2 0.9500 . ?
C61_2 C62_2 1.389(4) . ?
C61_2 H61_2 0.9500 . ?
C62_2 C65_2 1.510(4) . ?
C63_2 C64_2 1.517(4) . ?
C63_2 H63A_2 0.9900 . ?
C63_2 H63B_2 0.9900 . ?
C64_2 H64A_2 0.9800 . ?
C64_2 H64B_2 0.9800 . ?
C64_2 H64C_2 0.9800 . ?
C65_2 C66_2 1.532(4) . ?
C65_2 H65A_2 0.9900 . ?
C65_2 H65B_2 0.9900 . ?
C66_2 H66A_2 0.9800 . ?
C66_2 H66B_2 0.9800 . ?
C66_2 H66C_2 0.9800 . ?
C4_2 N2_2 1.476(3) . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4AB_2 0.9900 . ?
C35_3 C36_3 1.499(16) . ?
C35_3 C36_31 1.522(19) . ?
C35_3 H35A_3 0.9900 . ?
C35_3 H35B_3 0.9900 . ?
C36_3 C35_31 1.34(4) . ?
C36_3 C36_31 1.379(12) . ?
C36_3 H36A_3 0.9800 . ?
C36_3 H36B_3 0.9800 . ?
C36_3 H36C_3 0.9800 . ?
C35_31 C36_31 1.49(4) . ?
C35_31 H35A_31 0.9900 . ?
C35_31 H35B_31 0.9900 . ?
C36_31 H36A_31 0.9800 . ?
C36_31 H36B_31 0.9800 . ?
C36_31 H36C_31 0.9800 . ?
C45_4 C45_41 0.559(17) . ?
C45_4 C46_41 1.360(14) . ?
C45_4 C46_4 1.517(10) . ?
C45_4 H45A_4 0.9900 . ?
C45_4 H45B_4 0.9900 . ?
C46_4 C46_41 1.092(16) . ?
C46_4 C45_41 1.33(2) . ?
C46_4 H46A_4 0.9800 . ?
C46_4 H46B_4 0.9800 . ?
C46_4 H46C_4 0.9800 . ?
C45_41 C46_41 1.52(3) . ?
C45_41 H45A_41 0.9900 . ?
C45_41 H45B_41 0.9900 . ?
C46_41 H46A_41 0.9800 . ?
C46_41 H46B_41 0.9800 . ?
C46_41 H46C_41 0.9800 . ?
C47_5 C47_51 0.655(7) . ?
C47_5 C48_51 0.925(10) . ?
C47_5 C48_5 1.3900 . ?
C47_5 C52_5 1.3900 . ?
C47_5 C53_51 1.855(11) . ?
C47_5 C52_51 1.992(7) . ?
C48_5 C48_51 0.680(6) . ?
C48_5 C53_51 1.076(12) . ?
C48_5 C49_5 1.3900 . ?
C48_5 C53_5 1.504(7) . ?
C48_5 C49_51 1.582(10) . ?
C48_5 C54_51 1.939(12) . ?
C48_5 C47_51 1.970(7) . ?
C49_5 C49_51 0.683(7) . ?
C49_5 C50_5 1.3900 . ?
C49_5 C48_51 1.513(10) . ?
C49_5 C50_51 2.000(8) . ?
C49_5 H49_5 0.9500 . ?
C50_5 C50_51 0.659(8) . ?
C50_5 C49_51 0.866(10) . ?
C50_5 C51_5 1.3900 . ?
C50_5 C51_51 1.970(7) . ?
C50_5 H50_5 0.9500 . ?
C51_5 C51_51 0.657(6) . ?
C51_5 C50_51 0.913(9) . ?
C51_5 C52_5 1.3900 . ?
C51_5 C52_51 1.506(10) . ?
C51_5 C49_51 1.752(6) . ?
C51_5 H51_5 0.9500 . ?
C52_5 C52_51 0.656(6) . ?
C52_5 C47_51 0.859(9) . ?
C52_5 C55_5 1.516(7) . ?
C52_5 C51_51 1.568(10) . ?
C52_5 C48_51 1.754(6) . ?
C53_5 C53_51 0.864(9) . ?
C53_5 C54_51 0.934(10) . ?
C53_5 C54_5 1.515(8) . ?
C53_5 H53A_5 0.9900 . ?
C53_5 H53B_5 0.9900 . ?
C54_5 C54_51 1.161(12) . ?
C54_5 C53_51 1.760(12) . ?
C54_5 H54A_5 0.9800 . ?
C54_5 H54B_5 0.9800 . ?
C54_5 H54C_5 0.9800 . ?
C55_5 C55_51 0.754(11) . ?
C55_5 C52_51 1.051(9) . ?
C55_5 C56_5 1.523(8) . ?
C55_5 C47_51 1.854(9) . ?
C55_5 H55A_5 0.9900 . ?
C55_5 H55B_5 0.9900 . ?
C56_5 C55_51 0.826(10) . ?
C56_5 C56_51 0.907(10) . ?
C56_5 C52_51 1.909(9) . ?
C56_5 H56A_5 0.9800 . ?
C56_5 H56B_5 0.9800 . ?
C56_5 H56C_5 0.9800 . ?
C47_51 C48_51 1.3900 . ?
C47_51 C52_51 1.3900 . ?
C48_51 C49_51 1.3900 . ?
C48_51 C53_51 1.532(13) . ?
C49_51 C50_51 1.3900 . ?
C49_51 H49_51 0.9500 . ?
C50_51 C51_51 1.3900 . ?
C50_51 H50_51 0.9500 . ?
C51_51 C52_51 1.3900 . ?
C51_51 H51_51 0.9500 . ?
C52_51 C55_51 1.490(12) . ?
C53_51 C54_51 1.537(14) . ?
C53_51 H53A_51 0.9900 . ?
C53_51 H53B_51 0.9900 . ?
C54_51 H54A_51 0.9800 . ?
C54_51 H54B_51 0.9800 . ?
C54_51 H54C_51 0.9800 . ?
C55_51 C56_51 1.556(13) . ?
C55_51 H55A_51 0.9900 . ?
C55_51 H55B_51 0.9900 . ?
C56_51 H56A_51 0.9800 . ?
C56_51 H56B_51 0.9800 . ?
C56_51 H56C_51 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
C74 C73 C72 119.3(3) . . ?
C74 C73 H73 120.3 . . ?
C72 C73 H73 120.3 . . ?
C73 C72 C71 120.8(3) . . ?
C73 C72 H72 119.6 . . ?
C71 C72 H72 119.6 . . ?
C70 C71 C72 119.6(3) . . ?
C70 C71 H71 120.2 . . ?
C72 C71 H71 120.2 . . ?
C71 C70 C75 120.2(3) . . ?
C71 C70 H70 119.9 . . ?
C75 C70 H70 119.9 . . ?
C74 C75 C70 119.6(3) . . ?
C74 C75 H75 120.2 . . ?
C70 C75 H75 120.2 . . ?
C73 C74 C75 120.5(3) . . ?
C73 C74 H74 119.7 . . ?
C75 C74 H74 119.7 . . ?
C81 C82 C83 120.2(4) . . ?
C81 C82 H82 119.9 . . ?
C83 C82 H82 119.9 . . ?
C82 C81 C80 119.8(4) . . ?
C82 C81 H81 120.1 . . ?
C80 C81 H81 120.1 . . ?
C81 C80 C85 120.4(4) . . ?
C81 C80 H80 119.8 . . ?
C85 C80 H80 119.8 . . ?
C80 C85 C84 119.6(4) . . ?
C80 C85 H85 120.2 . . ?
C84 C85 H85 120.2 . . ?
C83 C84 C85 120.0(4) . . ?
C83 C84 H84 120.0 . . ?
C85 C84 H84 120.0 . . ?
C82 C83 C84 120.0(4) . . ?
C82 C83 H83 120.0 . . ?
C84 C83 H83 120.0 . . ?
C1_51 C1_5 C2_51 89.9(13) . . ?
C1_51 C1_5 N3_5 93.7(12) . . ?
C2_51 C1_5 N3_5 106.5(9) . . ?
C1_51 C1_5 C2_5 105.7(13) . . ?
C2_51 C1_5 C2_5 16.4(9) . . ?
N3_5 C1_5 C2_5 100.6(5) . . ?
C1_51 C1_5 N3_51 68.6(11) . . ?
C2_51 C1_5 N3_51 105.6(10) . . ?
N3_5 C1_5 N3_51 25.0(3) . . ?
C2_5 C1_5 N3_51 107.0(6) . . ?
C1_51 C1_5 H1A_5 129.0 . . ?
C2_51 C1_5 H1A_5 121.2 . . ?
N3_5 C1_5 H1A_5 111.6 . . ?
C2_5 C1_5 H1A_5 111.6 . . ?
N3_51 C1_5 H1A_5 127.4 . . ?
C1_51 C1_5 H1AB_5 21.4 . . ?
C2_51 C1_5 H1AB_5 95.4 . . ?
N3_5 C1_5 H1AB_5 111.6 . . ?
C2_5 C1_5 H1AB_5 111.6 . . ?
N3_51 C1_5 H1AB_5 87.0 . . ?
H1A_5 C1_5 H1AB_5 109.4 . . ?
N4_1 C2_5 C1_5 100.8(7) . . ?
N4_1 C2_5 C1_51 93.3(6) . . ?
C1_5 C2_5 C1_51 22.0(4) . . ?
N4_1 C2_5 H2A_5 111.6 . . ?
C1_5 C2_5 H2A_5 111.6 . . ?
C1_51 C2_5 H2A_5 95.9 . . ?
N4_1 C2_5 H2AB_5 111.6 . . ?
C1_5 C2_5 H2AB_5 111.6 . . ?
C1_51 C2_5 H2AB_5 133.2 . . ?
H2A_5 C2_5 H2AB_5 109.4 . . ?
N4_1 C3_5 N3_5 105.7(10) . . ?
N4_1 C3_5 N3_51 104.5(10) . . ?
N3_5 C3_5 N3_51 26.6(4) . . ?
N4_1 C3_5 B2_1 128.9(11) . . ?
N3_5 C3_5 B2_1 125.4(12) . . ?
N3_51 C3_5 B2_1 120.3(12) . . ?
N3_51 N3_5 C3_51 74.7(12) . . ?
N3_51 N3_5 C3_5 89.2(12) . . ?
C3_51 N3_5 C3_5 14.8(12) . . ?
N3_51 N3_5 C47_5 87.1(11) . . ?
C3_51 N3_5 C47_5 126.6(14) . . ?
C3_5 N3_5 C47_5 126.0(8) . . ?
N3_51 N3_5 C1_5 87.8(11) . . ?
C3_51 N3_5 C1_5 108.2(13) . . ?
C3_5 N3_5 C1_5 112.6(8) . . ?
C47_5 N3_5 C1_5 121.0(4) . . ?
N3_51 N3_5 C47_51 63.1(11) . . ?
C3_51 N3_5 C47_51 115.3(13) . . ?
C3_5 N3_5 C47_51 121.5(7) . . ?
C47_5 N3_5 C47_51 24.1(3) . . ?
C1_5 N3_5 C47_51 116.1(5) . . ?
N3_51 N3_5 C1_51 62.5(10) . . ?
C3_51 N3_5 C1_51 99.2(12) . . ?
C3_5 N3_5 C1_51 109.2(8) . . ?
C47_5 N3_5 C1_51 116.2(5) . . ?
C1_5 N3_5 C1_51 25.2(4) . . ?
C47_51 N3_5 C1_51 101.7(5) . . ?
C1_5 C1_51 N3_51 84.8(11) . . ?
C1_5 C1_51 C2_51 61.8(13) . . ?
N3_51 C1_51 C2_51 102.2(9) . . ?
C1_5 C1_51 N3_5 61.1(9) . . ?
N3_51 C1_51 N3_5 23.7(4) . . ?
C2_51 C1_51 N3_5 89.4(8) . . ?
C1_5 C1_51 C2_5 52.3(10) . . ?
N3_51 C1_51 C2_5 96.6(7) . . ?
C2_51 C1_51 C2_5 10.1(10) . . ?
N3_5 C1_51 C2_5 81.4(6) . . ?
C1_5 C1_51 H1A_51 63.9 . . ?
N3_51 C1_51 H1A_51 111.3 . . ?
C2_51 C1_51 H1A_51 111.3 . . ?
N3_5 C1_51 H1A_51 98.4 . . ?
C2_5 C1_51 H1A_51 106.3 . . ?
C1_5 C1_51 H1AB_51 163.8 . . ?
N3_51 C1_51 H1AB_51 111.3 . . ?
C2_51 C1_51 H1AB_51 111.3 . . ?
N3_5 C1_51 H1AB_51 135.0 . . ?
C2_5 C1_51 H1AB_51 121.4 . . ?
H1A_51 C1_51 H1AB_51 109.2 . . ?
C1_5 C2_51 C1_51 28.4(5) . . ?
C1_5 C2_51 N4_1 105.0(14) . . ?
C1_51 C2_51 N4_1 104.1(11) . . ?
C1_5 C2_51 H2A_51 84.8 . . ?
C1_51 C2_51 H2A_51 110.9 . . ?
N4_1 C2_51 H2A_51 110.9 . . ?
C1_5 C2_51 H2AB_51 132.7 . . ?
C1_51 C2_51 H2AB_51 110.9 . . ?
N4_1 C2_51 H2AB_51 110.9 . . ?
H2A_51 C2_51 H2AB_51 108.9 . . ?
N3_51 C3_51 N3_5 30.0(7) . . ?
N3_51 C3_51 N4_1 116.2(17) . . ?
N3_5 C3_51 N4_1 108.0(17) . . ?
N3_51 C3_51 B2_1 124.7(19) . . ?
N3_5 C3_51 B2_1 119.1(19) . . ?
N4_1 C3_51 B2_1 118.3(16) . . ?
N3_5 N3_51 C3_51 75.3(14) . . ?
N3_5 N3_51 C47_51 91.9(12) . . ?
C3_51 N3_51 C47_51 128.5(12) . . ?
N3_5 N3_51 C1_51 93.8(12) . . ?
C3_51 N3_51 C1_51 109.5(13) . . ?
C47_51 N3_51 C1_51 121.1(7) . . ?
N3_5 N3_51 C3_5 64.2(10) . . ?
C3_51 N3_51 C3_5 11.5(13) . . ?
C47_51 N3_51 C3_5 123.2(10) . . ?
C1_51 N3_51 C3_5 111.6(10) . . ?
N3_5 N3_51 C47_5 66.8(10) . . ?
C3_51 N3_51 C47_5 117.5(11) . . ?
C47_51 N3_51 C47_5 25.1(3) . . ?
C1_51 N3_51 C47_5 120.5(7) . . ?
C3_5 N3_51 C47_5 108.4(8) . . ?
N3_5 N3_51 C1_5 67.2(10) . . ?
C3_51 N3_51 C1_5 101.6(12) . . ?
C47_51 N3_51 C1_5 119.1(7) . . ?
C1_51 N3_51 C1_5 26.6(4) . . ?
C3_5 N3_51 C1_5 98.7(9) . . ?
C47_5 N3_51 C1_5 106.6(6) . . ?
C3_5 N4_1 C3_51 14.8(11) . . ?
C3_5 N4_1 C57_1 121.6(6) . . ?
C3_51 N4_1 C57_1 128.9(10) . . ?
C3_5 N4_1 C2_5 112.6(8) . . ?
C3_51 N4_1 C2_5 111.1(11) . . ?
C57_1 N4_1 C2_5 118.0(5) . . ?
C3_5 N4_1 C2_51 110.0(10) . . ?
C3_51 N4_1 C2_51 104.3(13) . . ?
C57_1 N4_1 C2_51 126.7(8) . . ?
C2_5 N4_1 C2_51 16.6(7) . . ?
N1_1 B1_1 C9_1 113.6(2) . . ?
N1_1 B1_1 C3_1 110.6(2) . . ?
C9_1 B1_1 C3_1 103.2(2) . . ?
N1_1 B1_1 C1_1 117.3(2) . . ?
C9_1 B1_1 C1_1 108.6(2) . . ?
C3_1 B1_1 C1_1 102.1(2) . . ?
C27_1 N1_1 C5_1 115.1(2) . . ?
C27_1 N1_1 B1_1 122.3(2) . . ?
C5_1 N1_1 B1_1 117.8(2) . . ?
B2_1 C1_1 B1_1 101.3(2) . . ?
B2_1 C1_1 H1A_1 111.5 . . ?
B1_1 C1_1 H1A_1 111.5 . . ?
B2_1 C1_1 H1AB_1 111.5 . . ?
B1_1 C1_1 H1AB_1 111.5 . . ?
H1A_1 C1_1 H1AB_1 109.3 . . ?
C2_1 B2_1 C3_5 128.7(6) . . ?
C2_1 B2_1 C1_1 114.6(3) . . ?
C3_5 B2_1 C1_1 116.6(6) . . ?
C2_1 B2_1 C3_51 120.5(8) . . ?
C3_5 B2_1 C3_51 11.4(10) . . ?
C1_1 B2_1 C3_51 124.7(8) . . ?
N2_1 C3_1 C2_1 129.7(3) . . ?
N2_1 C3_1 B1_1 116.8(2) . . ?
C2_1 C3_1 B1_1 113.5(2) . . ?
N2_1 C4_1 C5_1 111.6(2) . . ?
N2_1 C4_1 H4A_1 109.3 . . ?
C5_1 C4_1 H4A_1 109.3 . . ?
N2_1 C4_1 H4AB_1 109.3 . . ?
C5_1 C4_1 H4AB_1 109.3 . . ?
H4A_1 C4_1 H4AB_1 108.0 . . ?
N1_1 C5_1 C4_1 110.4(2) . . ?
N1_1 C5_1 H5A_1 109.6 . . ?
C4_1 C5_1 H5A_1 109.6 . . ?
N1_1 C5_1 H5AB_1 109.6 . . ?
C4_1 C5_1 H5AB_1 109.6 . . ?
H5A_1 C5_1 H5AB_1 108.1 . . ?
C14_1 N5_1 C17_1 117.7(3) . . ?
C14_1 N5_1 C18_1 118.1(3) . . ?
C17_1 N5_1 C18_1 113.8(3) . . ?
C10_1 C9_1 B1_1 172.8(3) . . ?
C22_1 N6_1 C26_1 117.3(3) . . ?
C22_1 N6_1 C25_1 115.8(3) . . ?
C26_1 N6_1 C25_1 114.5(3) . . ?
C9_1 C10_1 C11_1 179.3(3) . . ?
C16_1 C11_1 C12_1 116.3(3) . . ?
C16_1 C11_1 C10_1 121.9(3) . . ?
C12_1 C11_1 C10_1 121.8(3) . . ?
C13_1 C12_1 C11_1 121.9(3) . . ?
C13_1 C12_1 H12_1 119.0 . . ?
C11_1 C12_1 H12_1 119.0 . . ?
C12_1 C13_1 C14_1 121.2(3) . . ?
C12_1 C13_1 H13_1 119.4 . . ?
C14_1 C13_1 H13_1 119.4 . . ?
C13_1 C14_1 N5_1 121.9(3) . . ?
C13_1 C14_1 C15_1 116.9(3) . . ?
N5_1 C14_1 C15_1 121.2(3) . . ?
C16_1 C15_1 C14_1 121.2(3) . . ?
C16_1 C15_1 H15_1 119.4 . . ?
C14_1 C15_1 H15_1 119.4 . . ?
C15_1 C16_1 C11_1 122.4(3) . . ?
C15_1 C16_1 H16_1 118.8 . . ?
C11_1 C16_1 H16_1 118.8 . . ?
N5_1 C17_1 H17A_1 109.5 . . ?
N5_1 C17_1 H17B_1 109.5 . . ?
H17A_1 C17_1 H17B_1 109.5 . . ?
N5_1 C17_1 H17C_1 109.5 . . ?
H17A_1 C17_1 H17C_1 109.5 . . ?
H17B_1 C17_1 H17C_1 109.5 . . ?
N5_1 C18_1 H18A_1 109.5 . . ?
N5_1 C18_1 H18B_1 109.5 . . ?
H18A_1 C18_1 H18B_1 109.5 . . ?
N5_1 C18_1 H18C_1 109.5 . . ?
H18A_1 C18_1 H18C_1 109.5 . . ?
H18B_1 C18_1 H18C_1 109.5 . . ?
C20_1 C19_1 C24_1 116.0(3) . . ?
C20_1 C19_1 C2_1 122.9(3) . . ?
C24_1 C19_1 C2_1 121.1(2) . . ?
C21_1 C20_1 C19_1 122.4(3) . . ?
C21_1 C20_1 H20_1 118.8 . . ?
C19_1 C20_1 H20_1 118.8 . . ?
C20_1 C21_1 C22_1 121.4(3) . . ?
C20_1 C21_1 H21_1 119.3 . . ?
C22_1 C21_1 H21_1 119.3 . . ?
C21_1 C22_1 C23_1 116.8(3) . . ?
C21_1 C22_1 N6_1 122.0(3) . . ?
C23_1 C22_1 N6_1 121.1(3) . . ?
C24_1 C23_1 C22_1 120.9(3) . . ?
C24_1 C23_1 H23_1 119.6 . . ?
C22_1 C23_1 H23_1 119.6 . . ?
C23_1 C24_1 C19_1 122.5(3) . . ?
C23_1 C24_1 H24_1 118.7 . . ?
C19_1 C24_1 H24_1 118.7 . . ?
N6_1 C25_1 H25A_1 109.5 . . ?
N6_1 C25_1 H25B_1 109.5 . . ?
H25A_1 C25_1 H25B_1 109.5 . . ?
N6_1 C25_1 H25C_1 109.5 . . ?
H25A_1 C25_1 H25C_1 109.5 . . ?
H25B_1 C25_1 H25C_1 109.5 . . ?
N6_1 C26_1 H26A_1 109.5 . . ?
N6_1 C26_1 H26B_1 109.5 . . ?
H26A_1 C26_1 H26B_1 109.5 . . ?
N6_1 C26_1 H26C_1 109.5 . . ?
H26A_1 C26_1 H26C_1 109.5 . . ?
H26B_1 C26_1 H26C_1 109.5 . . ?
C28_1 C27_1 C32_1 118.9(3) . . ?
C28_1 C27_1 N1_1 122.8(3) . . ?
C32_1 C27_1 N1_1 118.3(3) . . ?
C29_1 C28_1 C27_1 119.5(3) . . ?
C29_1 C28_1 C33_1 118.8(3) . . ?
C27_1 C28_1 C33_1 121.7(3) . . ?
C30_1 C29_1 C28_1 121.4(3) . . ?
C30_1 C29_1 H29_1 119.3 . . ?
C28_1 C29_1 H29_1 119.3 . . ?
C31_1 C30_1 C29_1 119.4(3) . . ?
C31_1 C30_1 H30_1 120.3 . . ?
C29_1 C30_1 H30_1 120.3 . . ?
C30_1 C31_1 C32_1 121.1(3) . . ?
C30_1 C31_1 H31_1 119.5 . . ?
C32_1 C31_1 H31_1 119.5 . . ?
C31_1 C32_1 C27_1 119.7(3) . . ?
C31_1 C32_1 C35_31 116.8(14) . . ?
C27_1 C32_1 C35_31 123.4(13) . . ?
C31_1 C32_1 C35_3 123.8(6) . . ?
C27_1 C32_1 C35_3 116.5(6) . . ?
C35_31 C32_1 C35_3 7.0(19) . . ?
C28_1 C33_1 C34_1 113.6(3) . . ?
C28_1 C33_1 H33A_1 108.8 . . ?
C34_1 C33_1 H33A_1 108.8 . . ?
C28_1 C33_1 H33B_1 108.8 . . ?
C34_1 C33_1 H33B_1 108.8 . . ?
H33A_1 C33_1 H33B_1 107.7 . . ?
C33_1 C34_1 H34A_1 109.5 . . ?
C33_1 C34_1 H34B_1 109.5 . . ?
H34A_1 C34_1 H34B_1 109.5 . . ?
C33_1 C34_1 H34C_1 109.5 . . ?
H34A_1 C34_1 H34C_1 109.5 . . ?
H34B_1 C34_1 H34C_1 109.5 . . ?
C38_1 C37_1 C42_1 122.1(3) . . ?
C38_1 C37_1 N2_1 119.4(2) . . ?
C42_1 C37_1 N2_1 118.5(3) . . ?
C39_1 C38_1 C37_1 118.2(3) . . ?
C39_1 C38_1 C43_1 120.2(3) . . ?
C37_1 C38_1 C43_1 121.6(3) . . ?
C40_1 C39_1 C38_1 121.2(3) . . ?
C40_1 C39_1 H39_1 119.4 . . ?
C38_1 C39_1 H39_1 119.4 . . ?
C41_1 C40_1 C39_1 119.7(3) . . ?
C41_1 C40_1 H40_1 120.2 . . ?
C39_1 C40_1 H40_1 120.2 . . ?
C40_1 C41_1 C42_1 121.3(3) . . ?
C40_1 C41_1 H41_1 119.3 . . ?
C42_1 C41_1 H41_1 119.3 . . ?
C41_1 C42_1 C37_1 117.5(3) . . ?
C41_1 C42_1 C45_41 111.3(8) . . ?
C37_1 C42_1 C45_41 129.7(9) . . ?
C41_1 C42_1 C45_4 125.7(4) . . ?
C37_1 C42_1 C45_4 116.7(4) . . ?
C45_41 C42_1 C45_4 20.9(8) . . ?
C38_1 C43_1 C44_1 113.8(3) . . ?
C38_1 C43_1 H43A_1 108.8 . . ?
C44_1 C43_1 H43A_1 108.8 . . ?
C38_1 C43_1 H43B_1 108.8 . . ?
C44_1 C43_1 H43B_1 108.8 . . ?
H43A_1 C43_1 H43B_1 107.7 . . ?
C43_1 C44_1 H44A_1 109.5 . . ?
C43_1 C44_1 H44B_1 109.5 . . ?
H44A_1 C44_1 H44B_1 109.5 . . ?
C43_1 C44_1 H44C_1 109.5 . . ?
H44A_1 C44_1 H44C_1 109.5 . . ?
H44B_1 C44_1 H44C_1 109.5 . . ?
C62_1 C57_1 C58_1 122.4(3) . . ?
C62_1 C57_1 N4_1 118.7(2) . . ?
C58_1 C57_1 N4_1 118.9(3) . . ?
C59_1 C58_1 C57_1 117.1(3) . . ?
C59_1 C58_1 C63_1 118.8(3) . . ?
C57_1 C58_1 C63_1 123.9(3) . . ?
C60_1 C59_1 C58_1 121.4(3) . . ?
C60_1 C59_1 H59_1 119.3 . . ?
C58_1 C59_1 H59_1 119.3 . . ?
C59_1 C60_1 C61_1 120.1(3) . . ?
C59_1 C60_1 H60_1 120.0 . . ?
C61_1 C60_1 H60_1 120.0 . . ?
C62_1 C61_1 C60_1 120.9(3) . . ?
C62_1 C61_1 H61_1 119.6 . . ?
C60_1 C61_1 H61_1 119.6 . . ?
C61_1 C62_1 C57_1 117.8(3) . . ?
C61_1 C62_1 C65_1 121.9(3) . . ?
C57_1 C62_1 C65_1 120.3(3) . . ?
C58_1 C63_1 C64_1 110.6(3) . . ?
C58_1 C63_1 H63A_1 109.5 . . ?
C64_1 C63_1 H63A_1 109.5 . . ?
C58_1 C63_1 H63B_1 109.5 . . ?
C64_1 C63_1 H63B_1 109.5 . . ?
H63A_1 C63_1 H63B_1 108.1 . . ?
C63_1 C64_1 H64A_1 109.5 . . ?
C63_1 C64_1 H64B_1 109.5 . . ?
H64A_1 C64_1 H64B_1 109.5 . . ?
C63_1 C64_1 H64C_1 109.5 . . ?
H64A_1 C64_1 H64C_1 109.5 . . ?
H64B_1 C64_1 H64C_1 109.5 . . ?
C66_1 C65_1 C62_1 115.6(2) . . ?
C66_1 C65_1 H65A_1 108.4 . . ?
C62_1 C65_1 H65A_1 108.4 . . ?
C66_1 C65_1 H65B_1 108.4 . . ?
C62_1 C65_1 H65B_1 108.4 . . ?
H65A_1 C65_1 H65B_1 107.4 . . ?
C65_1 C66_1 H66A_1 109.5 . . ?
C65_1 C66_1 H66B_1 109.5 . . ?
H66A_1 C66_1 H66B_1 109.5 . . ?
C65_1 C66_1 H66C_1 109.5 . . ?
H66A_1 C66_1 H66C_1 109.5 . . ?
H66B_1 C66_1 H66C_1 109.5 . . ?
C3_1 C2_1 B2_1 105.9(3) . . ?
C3_1 C2_1 C19_1 125.2(3) . . ?
B2_1 C2_1 C19_1 128.8(3) . . ?
C3_1 N2_1 C37_1 127.3(2) . . ?
C3_1 N2_1 C4_1 116.5(2) . . ?
C37_1 N2_1 C4_1 116.1(2) . . ?
N1_2 B1_2 C9_2 113.2(2) . . ?
N1_2 B1_2 C3_2 109.4(2) . . ?
C9_2 B1_2 C3_2 103.1(2) . . ?
N1_2 B1_2 C1_2 117.9(2) . . ?
C9_2 B1_2 C1_2 109.4(2) . . ?
C3_2 B1_2 C1_2 102.2(2) . . ?
C27_2 N1_2 C5_2 115.3(2) . . ?
C27_2 N1_2 B1_2 123.3(2) . . ?
C5_2 N1_2 B1_2 119.2(2) . . ?
B2_2 C1_2 B1_2 101.0(2) . . ?
B2_2 C1_2 H1A_2 111.6 . . ?
B1_2 C1_2 H1A_2 111.6 . . ?
B2_2 C1_2 H1AB_2 111.6 . . ?
B1_2 C1_2 H1AB_2 111.6 . . ?
H1A_2 C1_2 H1AB_2 109.4 . . ?
C2_2 B2_2 C1_2 114.6(2) . . ?
C2_2 B2_2 C6_2 124.8(2) . . ?
C1_2 B2_2 C6_2 120.6(2) . . ?
C3_2 C2_2 B2_2 106.0(2) . . ?
C3_2 C2_2 C19_2 125.3(2) . . ?
B2_2 C2_2 C19_2 128.6(2) . . ?
C6_2 N3_2 C47_2 128.0(2) . . ?
C6_2 N3_2 C7_2 111.2(2) . . ?
C47_2 N3_2 C7_2 120.6(2) . . ?
N2_2 C3_2 C2_2 129.3(2) . . ?
N2_2 C3_2 B1_2 117.5(2) . . ?
C2_2 C3_2 B1_2 113.1(2) . . ?
C6_2 N4_2 C57_2 124.6(2) . . ?
C6_2 N4_2 C8_2 110.8(2) . . ?
C57_2 N4_2 C8_2 121.0(2) . . ?
N1_2 C5_2 C4_2 110.6(2) . . ?
N1_2 C5_2 H5A_2 109.5 . . ?
C4_2 C5_2 H5A_2 109.5 . . ?
N1_2 C5_2 H5AB_2 109.5 . . ?
C4_2 C5_2 H5AB_2 109.5 . . ?
H5A_2 C5_2 H5AB_2 108.1 . . ?
C14_2 N5_2 C18_2 118.5(3) . . ?
C14_2 N5_2 C17_2 119.3(3) . . ?
C18_2 N5_2 C17_2 116.4(3) . . ?
N4_2 C6_2 N3_2 109.6(2) . . ?
N4_2 C6_2 B2_2 125.9(2) . . ?
N3_2 C6_2 B2_2 124.4(2) . . ?
C22_2 N6_2 C25_2 117.0(2) . . ?
C22_2 N6_2 C26_2 115.7(3) . . ?
C25_2 N6_2 C26_2 114.5(3) . . ?
N3_2 C7_2 C8_2 101.9(2) . . ?
N3_2 C7_2 H7A_2 111.4 . . ?
C8_2 C7_2 H7A_2 111.4 . . ?
N3_2 C7_2 H7AB_2 111.4 . . ?
C8_2 C7_2 H7AB_2 111.4 . . ?
H7A_2 C7_2 H7AB_2 109.2 . . ?
N4_2 C8_2 C7_2 101.8(2) . . ?
N4_2 C8_2 H8A_2 111.4 . . ?
C7_2 C8_2 H8A_2 111.4 . . ?
N4_2 C8_2 H8AB_2 111.4 . . ?
C7_2 C8_2 H8AB_2 111.4 . . ?
H8A_2 C8_2 H8AB_2 109.3 . . ?
C16_2 C11_2 C12_2 116.5(2) . . ?
C16_2 C11_2 C10_2 121.2(2) . . ?
C12_2 C11_2 C10_2 122.3(3) . . ?
C9_2 C10_2 C11_2 176.9(3) . . ?
C10_2 C9_2 B1_2 173.7(3) . . ?
C13_2 C12_2 C11_2 122.1(3) . . ?
C13_2 C12_2 H12_2 119.0 . . ?
C11_2 C12_2 H12_2 119.0 . . ?
C12_2 C13_2 C14_2 120.9(3) . . ?
C12_2 C13_2 H13_2 119.6 . . ?
C14_2 C13_2 H13_2 119.6 . . ?
N5_2 C14_2 C13_2 121.4(3) . . ?
N5_2 C14_2 C15_2 121.1(3) . . ?
C13_2 C14_2 C15_2 117.5(3) . . ?
C16_2 C15_2 C14_2 120.9(3) . . ?
C16_2 C15_2 H15_2 119.5 . . ?
C14_2 C15_2 H15_2 119.5 . . ?
C15_2 C16_2 C11_2 122.2(3) . . ?
C15_2 C16_2 H16_2 118.9 . . ?
C11_2 C16_2 H16_2 118.9 . . ?
N5_2 C17_2 H17A_2 109.5 . . ?
N5_2 C17_2 H17B_2 109.5 . . ?
H17A_2 C17_2 H17B_2 109.5 . . ?
N5_2 C17_2 H17C_2 109.5 . . ?
H17A_2 C17_2 H17C_2 109.5 . . ?
H17B_2 C17_2 H17C_2 109.5 . . ?
N5_2 C18_2 H18A_2 109.5 . . ?
N5_2 C18_2 H18B_2 109.5 . . ?
H18A_2 C18_2 H18B_2 109.5 . . ?
N5_2 C18_2 H18C_2 109.5 . . ?
H18A_2 C18_2 H18C_2 109.5 . . ?
H18B_2 C18_2 H18C_2 109.5 . . ?
C20_2 C19_2 C24_2 115.9(2) . . ?
C20_2 C19_2 C2_2 121.0(2) . . ?
C24_2 C19_2 C2_2 123.1(2) . . ?
C19_2 C20_2 C21_2 122.4(3) . . ?
C19_2 C20_2 H20_2 118.8 . . ?
C21_2 C20_2 H20_2 118.8 . . ?
C20_2 C21_2 C22_2 121.0(3) . . ?
C20_2 C21_2 H21_2 119.5 . . ?
C22_2 C21_2 H21_2 119.5 . . ?
C23_2 C22_2 C21_2 117.3(3) . . ?
C23_2 C22_2 N6_2 121.0(2) . . ?
C21_2 C22_2 N6_2 121.7(3) . . ?
C24_2 C23_2 C22_2 120.7(3) . . ?
C24_2 C23_2 H23_2 119.6 . . ?
C22_2 C23_2 H23_2 119.6 . . ?
C23_2 C24_2 C19_2 122.7(3) . . ?
C23_2 C24_2 H24_2 118.7 . . ?
C19_2 C24_2 H24_2 118.7 . . ?
N6_2 C25_2 H25A_2 109.5 . . ?
N6_2 C25_2 H25B_2 109.5 . . ?
H25A_2 C25_2 H25B_2 109.5 . . ?
N6_2 C25_2 H25C_2 109.5 . . ?
H25A_2 C25_2 H25C_2 109.5 . . ?
H25B_2 C25_2 H25C_2 109.5 . . ?
N6_2 C26_2 H26A_2 109.5 . . ?
N6_2 C26_2 H26B_2 109.5 . . ?
H26A_2 C26_2 H26B_2 109.5 . . ?
N6_2 C26_2 H26C_2 109.5 . . ?
H26A_2 C26_2 H26C_2 109.5 . . ?
H26B_2 C26_2 H26C_2 109.5 . . ?
C28_2 C27_2 C32_2 119.1(3) . . ?
C28_2 C27_2 N1_2 121.9(2) . . ?
C32_2 C27_2 N1_2 119.1(2) . . ?
C29_2 C28_2 C27_2 119.4(3) . . ?
C29_2 C28_2 C33_2 119.2(3) . . ?
C27_2 C28_2 C33_2 121.4(3) . . ?
C30_2 C29_2 C28_2 121.4(3) . . ?
C30_2 C29_2 H29_2 119.3 . . ?
C28_2 C29_2 H29_2 119.3 . . ?
C29_2 C30_2 C31_2 119.4(3) . . ?
C29_2 C30_2 H30_2 120.3 . . ?
C31_2 C30_2 H30_2 120.3 . . ?
C30_2 C31_2 C32_2 121.2(3) . . ?
C30_2 C31_2 H31_2 119.4 . . ?
C32_2 C31_2 H31_2 119.4 . . ?
C31_2 C32_2 C27_2 119.5(3) . . ?
C31_2 C32_2 C35_2 119.5(3) . . ?
C27_2 C32_2 C35_2 121.0(3) . . ?
C28_2 C33_2 C34_2 113.3(3) . . ?
C28_2 C33_2 H33A_2 108.9 . . ?
C34_2 C33_2 H33A_2 108.9 . . ?
C28_2 C33_2 H33B_2 108.9 . . ?
C34_2 C33_2 H33B_2 108.9 . . ?
H33A_2 C33_2 H33B_2 107.7 . . ?
C33_2 C34_2 H34A_2 109.5 . . ?
C33_2 C34_2 H34B_2 109.5 . . ?
H34A_2 C34_2 H34B_2 109.5 . . ?
C33_2 C34_2 H34C_2 109.5 . . ?
H34A_2 C34_2 H34C_2 109.5 . . ?
H34B_2 C34_2 H34C_2 109.5 . . ?
C36_2 C35_2 C32_2 113.0(3) . . ?
C36_2 C35_2 H35A_2 109.0 . . ?
C32_2 C35_2 H35A_2 109.0 . . ?
C36_2 C35_2 H35B_2 109.0 . . ?
C32_2 C35_2 H35B_2 109.0 . . ?
H35A_2 C35_2 H35B_2 107.8 . . ?
C35_2 C36_2 H36A_2 109.5 . . ?
C35_2 C36_2 H36B_2 109.5 . . ?
H36A_2 C36_2 H36B_2 109.5 . . ?
C35_2 C36_2 H36C_2 109.5 . . ?
H36A_2 C36_2 H36C_2 109.5 . . ?
H36B_2 C36_2 H36C_2 109.5 . . ?
C38_2 C37_2 C42_2 121.7(3) . . ?
C38_2 C37_2 N2_2 118.8(2) . . ?
C42_2 C37_2 N2_2 119.4(2) . . ?
C39_2 C38_2 C37_2 118.2(3) . . ?
C39_2 C38_2 C43_2 119.9(3) . . ?
C37_2 C38_2 C43_2 121.8(3) . . ?
C40_2 C39_2 C38_2 120.9(3) . . ?
C40_2 C39_2 H39_2 119.5 . . ?
C38_2 C39_2 H39_2 119.5 . . ?
C41_2 C40_2 C39_2 120.0(3) . . ?
C41_2 C40_2 H40_2 120.0 . . ?
C39_2 C40_2 H40_2 120.0 . . ?
C40_2 C41_2 C42_2 121.6(3) . . ?
C40_2 C41_2 H41_2 119.2 . . ?
C42_2 C41_2 H41_2 119.2 . . ?
C41_2 C42_2 C37_2 117.5(3) . . ?
C41_2 C42_2 C45_2 120.2(3) . . ?
C37_2 C42_2 C45_2 122.2(3) . . ?
C43_2 C44_2 H44A_2 109.5 . . ?
C43_2 C44_2 H44B_2 109.5 . . ?
H44A_2 C44_2 H44B_2 109.5 . . ?
C43_2 C44_2 H44C_2 109.5 . . ?
H44A_2 C44_2 H44C_2 109.5 . . ?
H44B_2 C44_2 H44C_2 109.5 . . ?
C38_2 C43_2 C44_2 114.2(3) . . ?
C38_2 C43_2 H43A_2 108.7 . . ?
C44_2 C43_2 H43A_2 108.7 . . ?
C38_2 C43_2 H43B_2 108.7 . . ?
C44_2 C43_2 H43B_2 108.7 . . ?
H43A_2 C43_2 H43B_2 107.6 . . ?
C42_2 C45_2 C46_2 113.4(2) . . ?
C42_2 C45_2 H45A_2 108.9 . . ?
C46_2 C45_2 H45A_2 108.9 . . ?
C42_2 C45_2 H45B_2 108.9 . . ?
C46_2 C45_2 H45B_2 108.9 . . ?
H45A_2 C45_2 H45B_2 107.7 . . ?
C45_2 C46_2 H46A_2 109.5 . . ?
C45_2 C46_2 H46B_2 109.5 . . ?
H46A_2 C46_2 H46B_2 109.5 . . ?
C45_2 C46_2 H46C_2 109.5 . . ?
H46A_2 C46_2 H46C_2 109.5 . . ?
H46B_2 C46_2 H46C_2 109.5 . . ?
C52_2 C47_2 C48_2 122.5(3) . . ?
C52_2 C47_2 N3_2 117.6(3) . . ?
C48_2 C47_2 N3_2 119.7(2) . . ?
C49_2 C48_2 C47_2 117.5(3) . . ?
C49_2 C48_2 C53_2 119.1(3) . . ?
C47_2 C48_2 C53_2 123.5(3) . . ?
C50_2 C49_2 C48_2 121.1(3) . . ?
C50_2 C49_2 H49_2 119.5 . . ?
C48_2 C49_2 H49_2 119.5 . . ?
C49_2 C50_2 C51_2 120.4(3) . . ?
C49_2 C50_2 H50_2 119.8 . . ?
C51_2 C50_2 H50_2 119.8 . . ?
C50_2 C51_2 C52_2 120.9(3) . . ?
C50_2 C51_2 H51_2 119.5 . . ?
C52_2 C51_2 H51_2 119.5 . . ?
C51_2 C52_2 C47_2 117.6(3) . . ?
C51_2 C52_2 C55_2 120.0(3) . . ?
C47_2 C52_2 C55_2 122.4(3) . . ?
C48_2 C53_2 C54_2 112.1(2) . . ?
C48_2 C53_2 H53A_2 109.2 . . ?
C54_2 C53_2 H53A_2 109.2 . . ?
C48_2 C53_2 H53B_2 109.2 . . ?
C54_2 C53_2 H53B_2 109.2 . . ?
H53A_2 C53_2 H53B_2 107.9 . . ?
C53_2 C54_2 H54A_2 109.5 . . ?
C53_2 C54_2 H54B_2 109.5 . . ?
H54A_2 C54_2 H54B_2 109.5 . . ?
C53_2 C54_2 H54C_2 109.5 . . ?
H54A_2 C54_2 H54C_2 109.5 . . ?
H54B_2 C54_2 H54C_2 109.5 . . ?
C52_2 C55_2 C56_2 115.0(3) . . ?
C52_2 C55_2 H55A_2 108.5 . . ?
C56_2 C55_2 H55A_2 108.5 . . ?
C52_2 C55_2 H55B_2 108.5 . . ?
C56_2 C55_2 H55B_2 108.5 . . ?
H55A_2 C55_2 H55B_2 107.5 . . ?
C55_2 C56_2 H56A_2 109.5 . . ?
C55_2 C56_2 H56B_2 109.5 . . ?
H56A_2 C56_2 H56B_2 109.5 . . ?
C55_2 C56_2 H56C_2 109.5 . . ?
H56A_2 C56_2 H56C_2 109.5 . . ?
H56B_2 C56_2 H56C_2 109.5 . . ?
C58_2 C57_2 C62_2 122.0(2) . . ?
C58_2 C57_2 N4_2 119.0(2) . . ?
C62_2 C57_2 N4_2 119.0(2) . . ?
C59_2 C58_2 C57_2 117.9(2) . . ?
C59_2 C58_2 C63_2 121.7(3) . . ?
C57_2 C58_2 C63_2 120.4(2) . . ?
C60_2 C59_2 C58_2 121.0(3) . . ?
C60_2 C59_2 H59_2 119.5 . . ?
C58_2 C59_2 H59_2 119.5 . . ?
C61_2 C60_2 C59_2 120.0(3) . . ?
C61_2 C60_2 H60_2 120.0 . . ?
C59_2 C60_2 H60_2 120.0 . . ?
C60_2 C61_2 C62_2 121.3(3) . . ?
C60_2 C61_2 H61_2 119.3 . . ?
C62_2 C61_2 H61_2 119.3 . . ?
C61_2 C62_2 C57_2 117.5(3) . . ?
C61_2 C62_2 C65_2 118.4(2) . . ?
C57_2 C62_2 C65_2 123.8(2) . . ?
C64_2 C63_2 C58_2 115.6(2) . . ?
C64_2 C63_2 H63A_2 108.4 . . ?
C58_2 C63_2 H63A_2 108.4 . . ?
C64_2 C63_2 H63B_2 108.4 . . ?
C58_2 C63_2 H63B_2 108.4 . . ?
H63A_2 C63_2 H63B_2 107.4 . . ?
C63_2 C64_2 H64A_2 109.5 . . ?
C63_2 C64_2 H64B_2 109.5 . . ?
H64A_2 C64_2 H64B_2 109.5 . . ?
C63_2 C64_2 H64C_2 109.5 . . ?
H64A_2 C64_2 H64C_2 109.5 . . ?
H64B_2 C64_2 H64C_2 109.5 . . ?
C62_2 C65_2 C66_2 111.0(2) . . ?
C62_2 C65_2 H65A_2 109.4 . . ?
C66_2 C65_2 H65A_2 109.4 . . ?
C62_2 C65_2 H65B_2 109.4 . . ?
C66_2 C65_2 H65B_2 109.4 . . ?
H65A_2 C65_2 H65B_2 108.0 . . ?
C65_2 C66_2 H66A_2 109.5 . . ?
C65_2 C66_2 H66B_2 109.5 . . ?
H66A_2 C66_2 H66B_2 109.5 . . ?
C65_2 C66_2 H66C_2 109.5 . . ?
H66A_2 C66_2 H66C_2 109.5 . . ?
H66B_2 C66_2 H66C_2 109.5 . . ?
N2_2 C4_2 C5_2 112.4(2) . . ?
N2_2 C4_2 H4A_2 109.1 . . ?
C5_2 C4_2 H4A_2 109.1 . . ?
N2_2 C4_2 H4AB_2 109.1 . . ?
C5_2 C4_2 H4AB_2 109.1 . . ?
H4A_2 C4_2 H4AB_2 107.9 . . ?
C3_2 N2_2 C37_2 127.1(2) . . ?
C3_2 N2_2 C4_2 116.5(2) . . ?
C37_2 N2_2 C4_2 116.3(2) . . ?
C36_3 C35_3 C36_31 54.3(7) . . ?
C36_3 C35_3 C32_1 113.5(10) . . ?
C36_31 C35_3 C32_1 114.8(12) . . ?
C36_3 C35_3 H35A_3 108.9 . . ?
C36_31 C35_3 H35A_3 136.3 . . ?
C32_1 C35_3 H35A_3 108.9 . . ?
C36_3 C35_3 H35B_3 108.9 . . ?
C36_31 C35_3 H35B_3 56.9 . . ?
C32_1 C35_3 H35B_3 108.9 . . ?
H35A_3 C35_3 H35B_3 107.7 . . ?
C35_31 C36_3 C36_31 66.6(15) . . ?
C35_31 C36_3 C35_3 4(2) . . ?
C36_31 C36_3 C35_3 63.7(8) . . ?
C35_31 C36_3 H36A_3 113.2 . . ?
C36_31 C36_3 H36A_3 84.2 . . ?
C35_3 C36_3 H36A_3 109.5 . . ?
C35_31 C36_3 H36B_3 106.0 . . ?
C36_31 C36_3 H36B_3 166.4 . . ?
C35_3 C36_3 H36B_3 109.5 . . ?
H36A_3 C36_3 H36B_3 109.5 . . ?
C35_31 C36_3 H36C_3 109.1 . . ?
C36_31 C36_3 H36C_3 64.7 . . ?
C35_3 C36_3 H36C_3 109.5 . . ?
H36A_3 C36_3 H36C_3 109.5 . . ?
H36B_3 C36_3 H36C_3 109.5 . . ?
C36_3 C35_31 C36_31 57.8(15) . . ?
C36_3 C35_31 C32_1 124(3) . . ?
C36_31 C35_31 C32_1 117(2) . . ?
C36_3 C35_31 H35A_31 50.8 . . ?
C36_31 C35_31 H35A_31 108.1 . . ?
C32_1 C35_31 H35A_31 108.1 . . ?
C36_3 C35_31 H35B_31 127.2 . . ?
C36_31 C35_31 H35B_31 108.1 . . ?
C32_1 C35_31 H35B_31 108.1 . . ?
H35A_31 C35_31 H35B_31 107.3 . . ?
C36_3 C36_31 C35_31 55.6(14) . . ?
C36_3 C36_31 C35_3 62.0(8) . . ?
C35_31 C36_31 C35_3 7.0(19) . . ?
C36_3 C36_31 H36A_31 89.5 . . ?
C35_31 C36_31 H36A_31 109.5 . . ?
C35_3 C36_31 H36A_31 108.1 . . ?
C36_3 C36_31 H36B_31 68.6 . . ?
C35_31 C36_31 H36B_31 109.5 . . ?
C35_3 C36_31 H36B_31 116.0 . . ?
H36A_31 C36_31 H36B_31 109.5 . . ?
C36_3 C36_31 H36C_31 159.8 . . ?
C35_31 C36_31 H36C_31 109.5 . . ?
C35_3 C36_31 H36C_31 104.0 . . ?
H36A_31 C36_31 H36C_31 109.5 . . ?
H36B_31 C36_31 H36C_31 109.5 . . ?
C45_41 C45_4 C46_41 96(3) . . ?
C45_41 C45_4 C46_4 60(3) . . ?
C46_41 C45_4 C46_4 44.2(8) . . ?
C45_41 C45_4 C42_1 65(3) . . ?
C46_41 C45_4 C42_1 113.1(8) . . ?
C46_4 C45_4 C42_1 113.5(5) . . ?
C45_41 C45_4 H45A_4 159.2 . . ?
C46_41 C45_4 H45A_4 67.7 . . ?
C46_4 C45_4 H45A_4 108.9 . . ?
C42_1 C45_4 H45A_4 108.9 . . ?
C45_41 C45_4 H45B_4 92.9 . . ?
C46_41 C45_4 H45B_4 136.9 . . ?
C46_4 C45_4 H45B_4 108.9 . . ?
C42_1 C45_4 H45B_4 108.9 . . ?
H45A_4 C45_4 H45B_4 107.7 . . ?
C46_41 C46_4 C45_41 77.0(12) . . ?
C46_41 C46_4 C45_4 60.3(7) . . ?
C45_41 C46_4 C45_4 21.4(8) . . ?
C46_41 C46_4 H46A_4 97.2 . . ?
C45_41 C46_4 H46A_4 123.4 . . ?
C45_4 C46_4 H46A_4 109.5 . . ?
C46_41 C46_4 H46B_4 58.5 . . ?
C45_41 C46_4 H46B_4 113.8 . . ?
C45_4 C46_4 H46B_4 109.5 . . ?
H46A_4 C46_4 H46B_4 109.5 . . ?
C46_41 C46_4 H46C_4 153.3 . . ?
C45_41 C46_4 H46C_4 88.7 . . ?
C45_4 C46_4 H46C_4 109.5 . . ?
H46A_4 C46_4 H46C_4 109.5 . . ?
H46B_4 C46_4 H46C_4 109.5 . . ?
C45_4 C45_41 C46_4 98(3) . . ?
C45_4 C45_41 C42_1 94(3) . . ?
C46_4 C45_41 C42_1 138.6(16) . . ?
C45_4 C45_41 C46_41 63(3) . . ?
C46_4 C45_41 C46_41 44.4(9) . . ?
C42_1 C45_41 C46_41 112.1(17) . . ?
C45_4 C45_41 H45A_41 156.4 . . ?
C46_4 C45_41 H45A_41 66.6 . . ?
C42_1 C45_41 H45A_41 109.2 . . ?
C46_41 C45_41 H45A_41 109.2 . . ?
C45_4 C45_41 H45B_41 59.3 . . ?
C46_4 C45_41 H45B_41 111.1 . . ?
C42_1 C45_41 H45B_41 109.2 . . ?
C46_41 C45_41 H45B_41 109.2 . . ?
H45A_41 C45_41 H45B_41 107.9 . . ?
C46_4 C46_41 C45_4 75.5(10) . . ?
C46_4 C46_41 C45_41 58.6(12) . . ?
C45_4 C46_41 C45_41 21.4(7) . . ?
C46_4 C46_41 H46A_41 60.6 . . ?
C45_4 C46_41 H46A_41 113.4 . . ?
C45_41 C46_41 H46A_41 109.5 . . ?
C46_4 C46_41 H46B_41 154.0 . . ?
C45_4 C46_41 H46B_41 88.7 . . ?
C45_41 C46_41 H46B_41 109.5 . . ?
H46A_41 C46_41 H46B_41 109.5 . . ?
C46_4 C46_41 H46C_41 96.5 . . ?
C45_4 C46_41 H46C_41 123.7 . . ?
C45_41 C46_41 H46C_41 109.5 . . ?
H46A_41 C46_41 H46C_41 109.5 . . ?
H46B_41 C46_41 H46C_41 109.5 . . ?
C47_51 C47_5 C48_51 122.3(12) . . ?
C47_51 C47_5 C48_5 146.8(9) . . ?
C48_51 C47_5 C48_5 25.3(5) . . ?
C47_51 C47_5 C52_5 26.9(9) . . ?
C48_51 C47_5 C52_5 96.4(5) . . ?
C48_5 C47_5 C52_5 120.0 . . ?
C47_51 C47_5 N3_5 93.9(9) . . ?
C48_51 C47_5 N3_5 140.9(6) . . ?
C48_5 C47_5 N3_5 119.1(3) . . ?
C52_5 C47_5 N3_5 120.9(3) . . ?
C47_51 C47_5 N3_51 67.8(8) . . ?
C48_51 C47_5 N3_51 163.3(8) . . ?
C48_5 C47_5 N3_51 145.2(4) . . ?
C52_5 C47_5 N3_51 94.7(4) . . ?
N3_5 C47_5 N3_51 26.1(3) . . ?
C47_51 C47_5 C53_51 164.8(11) . . ?
C48_51 C47_5 C53_51 55.4(5) . . ?
C48_5 C47_5 C53_51 35.2(4) . . ?
C52_5 C47_5 C53_51 150.4(4) . . ?
N3_5 C47_5 C53_51 85.7(4) . . ?
N3_51 C47_5 C53_51 111.0(5) . . ?
C47_51 C47_5 C52_51 19.1(6) . . ?
C48_51 C47_5 C52_51 105.3(7) . . ?
C48_5 C47_5 C52_51 128.4(3) . . ?
C52_5 C47_5 C52_51 9.0(3) . . ?
N3_5 C47_5 C52_51 112.4(4) . . ?
N3_51 C47_5 C52_51 86.4(4) . . ?
C53_51 C47_5 C52_51 159.2(5) . . ?
C48_51 C48_5 C53_51 119.8(12) . . ?
C48_51 C48_5 C47_5 35.6(9) . . ?
C53_51 C48_5 C47_5 96.7(6) . . ?
C48_51 C48_5 C49_5 86.8(9) . . ?
C53_51 C48_5 C49_5 137.4(6) . . ?
C47_5 C48_5 C49_5 120.0 . . ?
C48_51 C48_5 C53_5 153.4(10) . . ?
C53_51 C48_5 C53_5 34.3(5) . . ?
C47_5 C48_5 C53_5 122.8(4) . . ?
C49_5 C48_5 C53_5 117.1(4) . . ?
C48_51 C48_5 C49_51 61.3(8) . . ?
C53_51 C48_5 C49_51 149.3(8) . . ?
C47_5 C48_5 C49_51 95.1(2) . . ?
C49_5 C48_5 C49_51 25.5(2) . . ?
C53_5 C48_5 C49_51 141.9(4) . . ?
C48_51 C48_5 C54_51 158.8(11) . . ?
C53_51 C48_5 C54_51 52.2(7) . . ?
C47_5 C48_5 C54_51 148.6(4) . . ?
C49_5 C48_5 C54_51 90.5(4) . . ?
C53_5 C48_5 C54_51 28.0(4) . . ?
C49_51 C48_5 C54_51 114.2(5) . . ?
C48_51 C48_5 C47_51 25.8(7) . . ?
C53_51 C48_5 C47_51 106.0(7) . . ?
C47_5 C48_5 C47_51 10.5(3) . . ?
C49_5 C48_5 C47_51 109.5(3) . . ?
C53_5 C48_5 C47_51 133.3(5) . . ?
C49_51 C48_5 C47_51 84.6(3) . . ?
C54_51 C48_5 C47_51 158.3(6) . . ?
C49_51 C49_5 C50_5 29.8(9) . . ?
C49_51 C49_5 C48_5 93.2(9) . . ?
C50_5 C49_5 C48_5 120.0 . . ?
C49_51 C49_5 C48_51 66.5(7) . . ?
C50_5 C49_5 C48_51 93.9(3) . . ?
C48_5 C49_5 C48_51 26.7(3) . . ?
C49_51 C49_5 C50_51 22.0(7) . . ?
C50_5 C49_5 C50_51 8.6(3) . . ?
C48_5 C49_5 C50_51 111.4(3) . . ?
C48_51 C49_5 C50_51 85.3(3) . . ?
C49_51 C49_5 H49_5 144.4 . . ?
C50_5 C49_5 H49_5 120.0 . . ?
C48_5 C49_5 H49_5 120.0 . . ?
C48_51 C49_5 H49_5 145.6 . . ?
C50_51 C49_5 H49_5 128.6 . . ?
C50_51 C50_5 C49_51 130.9(13) . . ?
C50_51 C50_5 C49_5 153.0(9) . . ?
C49_51 C50_5 C49_5 23.1(5) . . ?
C50_51 C50_5 C51_5 33.3(9) . . ?
C49_51 C50_5 C51_5 99.3(5) . . ?
C49_5 C50_5 C51_5 120.0 . . ?
C50_51 C50_5 C51_51 23.5(6) . . ?
C49_51 C50_5 C51_51 110.0(7) . . ?
C49_5 C50_5 C51_51 130.3(3) . . ?
C51_5 C50_5 C51_51 10.7(3) . . ?
C50_51 C50_5 H50_5 86.9 . . ?
C49_51 C50_5 H50_5 139.4 . . ?
C49_5 C50_5 H50_5 120.0 . . ?
C51_5 C50_5 H50_5 120.0 . . ?
C51_51 C50_5 H50_5 109.6 . . ?
C51_51 C51_5 C50_51 123.7(13) . . ?
C51_51 C51_5 C52_5 93.0(10) . . ?
C50_51 C51_5 C52_5 143.2(5) . . ?
C51_51 C51_5 C50_5 146.1(10) . . ?
C50_51 C51_5 C50_5 23.3(5) . . ?
C52_5 C51_5 C50_5 120.0 . . ?
C51_51 C51_5 C52_51 67.2(8) . . ?
C50_51 C51_5 C52_51 168.7(7) . . ?
C52_5 C51_5 C52_51 25.8(3) . . ?
C50_5 C51_5 C52_51 145.3(3) . . ?
C51_51 C51_5 C49_51 174.8(13) . . ?
C50_51 C51_5 C49_51 52.0(3) . . ?
C52_5 C51_5 C49_51 91.2(3) . . ?
C50_5 C51_5 C49_51 29.2(3) . . ?
C52_51 C51_5 C49_51 117.0(5) . . ?
C51_51 C51_5 H51_5 28.1 . . ?
C50_51 C51_5 H51_5 96.8 . . ?
C52_5 C51_5 H51_5 120.0 . . ?
C50_5 C51_5 H51_5 120.0 . . ?
C52_51 C51_5 H51_5 94.5 . . ?
C49_51 C51_5 H51_5 148.4 . . ?
C52_51 C52_5 C47_51 132.7(13) . . ?
C52_51 C52_5 C51_5 87.0(9) . . ?
C47_51 C52_5 C51_5 140.1(5) . . ?
C52_51 C52_5 C47_5 151.8(10) . . ?
C47_51 C52_5 C47_5 20.2(5) . . ?
C51_5 C52_5 C47_5 120.0 . . ?
C52_51 C52_5 C55_5 35.3(9) . . ?
C47_51 C52_5 C55_5 98.9(7) . . ?
C51_5 C52_5 C55_5 121.0(3) . . ?
C47_5 C52_5 C55_5 119.0(3) . . ?
C52_51 C52_5 C51_51 62.3(8) . . ?
C47_51 C52_5 C51_51 164.6(7) . . ?
C51_5 C52_5 C51_51 24.7(3) . . ?
C47_5 C52_5 C51_51 144.4(3) . . ?
C55_5 C52_5 C51_51 96.5(4) . . ?
C52_51 C52_5 C48_51 174.5(12) . . ?
C47_51 C52_5 C48_51 51.3(3) . . ?
C51_5 C52_5 C48_51 88.8(3) . . ?
C47_5 C52_5 C48_51 31.6(3) . . ?
C55_5 C52_5 C48_51 149.6(5) . . ?
C51_51 C52_5 C48_51 113.5(5) . . ?
C53_51 C53_5 C54_51 117.4(13) . . ?
C53_51 C53_5 C48_5 44.6(9) . . ?
C54_51 C53_5 C48_5 102.9(10) . . ?
C53_51 C53_5 C54_5 91.2(10) . . ?
C54_51 C53_5 C54_5 50.0(9) . . ?
C48_5 C53_5 C54_5 114.5(5) . . ?
C53_51 C53_5 H53A_5 82.3 . . ?
C54_51 C53_5 H53A_5 147.8 . . ?
C48_5 C53_5 H53A_5 108.6 . . ?
C54_5 C53_5 H53A_5 108.6 . . ?
C53_51 C53_5 H53B_5 152.7 . . ?
C54_51 C53_5 H53B_5 67.2 . . ?
C48_5 C53_5 H53B_5 108.6 . . ?
C54_5 C53_5 H53B_5 108.6 . . ?
H53A_5 C53_5 H53B_5 107.6 . . ?
C54_51 C54_5 C53_5 38.1(6) . . ?
C54_51 C54_5 C53_51 59.4(7) . . ?
C53_5 C54_5 C53_51 29.4(4) . . ?
C54_51 C54_5 H54A_5 111.4 . . ?
C53_5 C54_5 H54A_5 109.5 . . ?
C53_51 C54_5 H54A_5 127.8 . . ?
C54_51 C54_5 H54B_5 73.5 . . ?
C53_5 C54_5 H54B_5 109.5 . . ?
C53_51 C54_5 H54B_5 114.6 . . ?
H54A_5 C54_5 H54B_5 109.5 . . ?
C54_51 C54_5 H54C_5 135.0 . . ?
C53_5 C54_5 H54C_5 109.5 . . ?
C53_51 C54_5 H54C_5 80.9 . . ?
H54A_5 C54_5 H54C_5 109.5 . . ?
H54B_5 C54_5 H54C_5 109.5 . . ?
C55_51 C55_5 C52_51 110.1(14) . . ?
C55_51 C55_5 C52_5 130.5(13) . . ?
C52_51 C55_5 C52_5 21.1(5) . . ?
C55_51 C55_5 C56_5 16.2(11) . . ?
C52_51 C55_5 C56_5 93.9(7) . . ?
C52_5 C55_5 C56_5 114.4(5) . . ?
C55_51 C55_5 C47_51 150.8(14) . . ?
C52_51 C55_5 C47_51 48.0(4) . . ?
C52_5 C55_5 C47_51 27.3(3) . . ?
C56_5 C55_5 C47_51 136.8(6) . . ?
C55_51 C55_5 H55A_5 98.5 . . ?
C52_51 C55_5 H55A_5 123.2 . . ?
C52_5 C55_5 H55A_5 108.7 . . ?
C56_5 C55_5 H55A_5 108.7 . . ?
C47_51 C55_5 H55A_5 84.5 . . ?
C55_51 C55_5 H55B_5 101.1 . . ?
C52_51 C55_5 H55B_5 113.2 . . ?
C52_5 C55_5 H55B_5 108.7 . . ?
C56_5 C55_5 H55B_5 108.7 . . ?
C47_51 C55_5 H55B_5 105.8 . . ?
H55A_5 C55_5 H55B_5 107.6 . . ?
C55_51 C56_5 C56_51 127.8(16) . . ?
C55_51 C56_5 C55_5 14.7(10) . . ?
C56_51 C56_5 C55_5 130.7(11) . . ?
C55_51 C56_5 C52_51 48.1(10) . . ?
C56_51 C56_5 C52_51 125.7(10) . . ?
C55_5 C56_5 C52_51 33.3(4) . . ?
C55_51 C56_5 H56A_5 94.8 . . ?
C56_51 C56_5 H56A_5 70.7 . . ?
C55_5 C56_5 H56A_5 109.5 . . ?
C52_51 C56_5 H56A_5 142.7 . . ?
C55_51 C56_5 H56B_5 115.4 . . ?
C56_51 C56_5 H56B_5 116.8 . . ?
C55_5 C56_5 H56B_5 109.5 . . ?
C52_51 C56_5 H56B_5 92.9 . . ?
H56A_5 C56_5 H56B_5 109.5 . . ?
C55_51 C56_5 H56C_5 117.1 . . ?
C56_51 C56_5 H56C_5 39.5 . . ?
C55_5 C56_5 H56C_5 109.5 . . ?
C52_51 C56_5 H56C_5 89.4 . . ?
H56A_5 C56_5 H56C_5 109.5 . . ?
H56B_5 C56_5 H56C_5 109.5 . . ?
C47_5 C47_51 C52_5 132.9(13) . . ?
C47_5 C47_51 C48_51 34.2(9) . . ?
C52_5 C47_51 C48_51 99.8(5) . . ?
C47_5 C47_51 C52_51 152.1(9) . . ?
C52_5 C47_51 C52_51 20.3(5) . . ?
C48_51 C47_51 C52_51 120.0 . . ?
C47_5 C47_51 N3_51 87.0(9) . . ?
C52_5 C47_51 N3_51 140.0(8) . . ?
C48_51 C47_51 N3_51 120.0(5) . . ?
C52_51 C47_51 N3_51 120.0(5) . . ?
C47_5 C47_51 N3_5 62.0(8) . . ?
C52_5 C47_51 N3_5 165.0(8) . . ?
C48_51 C47_51 N3_5 95.2(4) . . ?
C52_51 C47_51 N3_5 144.8(4) . . ?
N3_51 C47_51 N3_5 25.1(3) . . ?
C47_5 C47_51 C55_5 172.7(11) . . ?
C52_5 C47_51 C55_5 53.9(5) . . ?
C48_51 C47_51 C55_5 153.0(4) . . ?
C52_51 C47_51 C55_5 34.2(4) . . ?
N3_51 C47_51 C55_5 86.1(5) . . ?
N3_5 C47_51 C55_5 111.2(5) . . ?
C47_5 C47_51 C48_5 22.7(6) . . ?
C52_5 C47_51 C48_5 110.3(7) . . ?
C48_51 C47_51 C48_5 12.3(3) . . ?
C52_51 C47_51 C48_5 130.1(3) . . ?
N3_51 C47_51 C48_5 109.7(5) . . ?
N3_5 C47_51 C48_5 84.6(4) . . ?
C55_5 C47_51 C48_5 164.2(5) . . ?
C48_5 C48_51 C47_5 119.1(13) . . ?
C48_5 C48_51 C47_51 141.8(10) . . ?
C47_5 C48_51 C47_51 23.5(5) . . ?
C48_5 C48_51 C49_51 93.3(10) . . ?
C47_5 C48_51 C49_51 142.3(5) . . ?
C47_51 C48_51 C49_51 120.0 . . ?
C48_5 C48_51 C49_5 66.5(8) . . ?
C47_5 C48_51 C49_5 161.1(9) . . ?
C47_51 C48_51 C49_5 144.5(3) . . ?
C49_51 C48_51 C49_5 26.8(3) . . ?
C48_5 C48_51 C53_51 37.6(8) . . ?
C47_5 C48_51 C53_51 94.8(7) . . ?
C47_51 C48_51 C53_51 117.0(6) . . ?
C49_51 C48_51 C53_51 122.8(6) . . ?
C49_5 C48_51 C53_51 98.1(5) . . ?
C48_5 C48_51 C52_5 161.0(12) . . ?
C47_5 C48_51 C52_5 51.9(3) . . ?
C47_51 C48_51 C52_5 28.9(3) . . ?
C49_51 C48_51 C52_5 91.1(3) . . ?
C49_5 C48_51 C52_5 116.4(5) . . ?
C53_51 C48_51 C52_5 145.5(7) . . ?
C49_5 C49_51 C50_5 127.2(14) . . ?
C49_5 C49_51 C50_51 147.4(10) . . ?
C50_5 C49_51 C50_51 21.0(5) . . ?
C49_5 C49_51 C48_51 86.7(10) . . ?
C50_5 C49_51 C48_51 139.4(6) . . ?
C50_51 C49_51 C48_51 120.0 . . ?
C49_5 C49_51 C48_5 61.3(8) . . ?
C50_5 C49_51 C48_5 158.1(10) . . ?
C50_51 C49_51 C48_5 143.3(3) . . ?
C48_51 C49_51 C48_5 25.4(3) . . ?
C49_5 C49_51 C51_5 160.6(12) . . ?
C50_5 C49_51 C51_5 51.5(3) . . ?
C50_51 C49_51 C51_5 31.2(3) . . ?
C48_51 C49_51 C51_5 88.8(3) . . ?
C48_5 C49_51 C51_5 112.9(5) . . ?
C49_5 C49_51 H49_51 38.2 . . ?
C50_5 C49_51 H49_51 100.0 . . ?
C50_51 C49_51 H49_51 120.0 . . ?
C48_51 C49_51 H49_51 120.0 . . ?
C48_5 C49_51 H49_51 95.8 . . ?
C51_5 C49_51 H49_51 151.1 . . ?
C50_5 C50_51 C51_5 123.4(13) . . ?
C50_5 C50_51 C49_51 28.1(9) . . ?
C51_5 C50_51 C49_51 96.9(5) . . ?
C50_5 C50_51 C51_51 145.7(9) . . ?
C51_5 C50_51 C51_51 23.2(5) . . ?
C49_51 C50_51 C51_51 120.0 . . ?
C50_5 C50_51 C49_5 18.4(6) . . ?
C51_5 C50_51 C49_5 105.3(7) . . ?
C49_51 C50_51 C49_5 10.6(3) . . ?
C51_51 C50_51 C49_5 128.0(3) . . ?
C50_5 C50_51 H50_51 93.2 . . ?
C51_5 C50_51 H50_51 143.1 . . ?
C49_51 C50_51 H50_51 120.0 . . ?
C51_51 C50_51 H50_51 120.0 . . ?
C49_5 C50_51 H50_51 111.5 . . ?
C51_5 C51_51 C52_51 86.9(9) . . ?
C51_5 C51_51 C50_51 33.1(9) . . ?
C52_51 C51_51 C50_51 120.0 . . ?
C51_5 C51_51 C52_5 62.3(8) . . ?
C52_51 C51_51 C52_5 24.7(2) . . ?
C50_51 C51_51 C52_5 95.3(2) . . ?
C51_5 C51_51 C50_5 23.2(7) . . ?
C52_51 C51_51 C50_5 109.5(3) . . ?
C50_51 C51_51 C50_5 10.9(3) . . ?
C52_5 C51_51 C50_5 84.9(3) . . ?
C51_5 C51_51 H51_51 153.0 . . ?
C52_51 C51_51 H51_51 120.0 . . ?
C50_51 C51_51 H51_51 120.0 . . ?
C52_5 C51_51 H51_51 144.6 . . ?
C50_5 C51_51 H51_51 130.4 . . ?
C52_5 C52_51 C55_5 123.6(13) . . ?
C52_5 C52_51 C51_51 93.1(9) . . ?
C55_5 C52_51 C51_51 140.7(7) . . ?
C52_5 C52_51 C47_51 27.0(9) . . ?
C55_5 C52_51 C47_51 97.9(7) . . ?
C51_51 C52_51 C47_51 120.0 . . ?
C52_5 C52_51 C55_51 150.6(13) . . ?
C55_5 C52_51 C55_51 28.4(5) . . ?
C51_51 C52_51 C55_51 116.3(6) . . ?
C47_51 C52_51 C55_51 123.7(6) . . ?
C52_5 C52_51 C51_5 67.2(8) . . ?
C55_5 C52_51 C51_5 163.1(9) . . ?
C51_51 C52_51 C51_5 25.9(3) . . ?
C47_51 C52_51 C51_5 94.2(3) . . ?
C55_51 C52_51 C51_5 142.2(7) . . ?
C52_5 C52_51 C56_5 168.1(12) . . ?
C55_5 C52_51 C56_5 52.7(5) . . ?
C51_51 C52_51 C56_5 94.0(4) . . ?
C47_51 C52_51 C56_5 144.0(4) . . ?
C55_51 C52_51 C56_5 24.4(4) . . ?
C51_5 C52_51 C56_5 119.5(6) . . ?
C52_5 C52_51 C47_5 19.3(7) . . ?
C55_5 C52_51 C47_5 106.7(7) . . ?
C51_51 C52_51 C47_5 111.6(3) . . ?
C47_51 C52_51 C47_5 8.9(3) . . ?
C55_51 C52_51 C47_5 131.9(7) . . ?
C51_5 C52_51 C47_5 85.8(3) . . ?
C56_5 C52_51 C47_5 150.4(5) . . ?
C53_5 C53_51 C48_5 101.1(12) . . ?
C53_5 C53_51 C48_51 123.5(13) . . ?
C48_5 C53_51 C48_51 22.7(5) . . ?
C53_5 C53_51 C54_51 32.7(7) . . ?
C48_5 C53_51 C54_51 94.2(9) . . ?
C48_51 C53_51 C54_51 114.8(9) . . ?
C53_5 C53_51 C54_5 59.4(8) . . ?
C48_5 C53_51 C54_5 125.4(8) . . ?
C48_51 C53_51 C54_5 136.8(7) . . ?
C54_51 C53_51 C54_5 40.5(5) . . ?
C53_5 C53_51 C47_5 135.2(12) . . ?
C48_5 C53_51 C47_5 48.1(4) . . ?
C48_51 C53_51 C47_5 29.8(4) . . ?
C54_51 C53_51 C47_5 142.0(10) . . ?
C54_5 C53_51 C47_5 161.0(7) . . ?
C53_5 C53_51 H53A_51 123.8 . . ?
C48_5 C53_51 H53A_51 127.1 . . ?
C48_51 C53_51 H53A_51 108.6 . . ?
C54_51 C53_51 H53A_51 108.6 . . ?
C54_5 C53_51 H53A_51 68.9 . . ?
C47_5 C53_51 H53A_51 100.4 . . ?
C53_5 C53_51 H53B_51 76.2 . . ?
C48_5 C53_51 H53B_51 109.2 . . ?
C48_51 C53_51 H53B_51 108.6 . . ?
C54_51 C53_51 H53B_51 108.6 . . ?
C54_5 C53_51 H53B_51 113.2 . . ?
C47_5 C53_51 H53B_51 84.7 . . ?
H53A_51 C53_51 H53B_51 107.6 . . ?
C53_5 C54_51 C54_5 92.0(12) . . ?
C53_5 C54_51 C53_51 29.9(7) . . ?
C54_5 C54_51 C53_51 80.1(8) . . ?
C53_5 C54_51 C48_5 49.1(7) . . ?
C54_5 C54_51 C48_5 107.3(8) . . ?
C53_51 C54_51 C48_5 33.6(5) . . ?
C53_5 C54_51 H54A_51 92.8 . . ?
C54_5 C54_51 H54A_51 59.6 . . ?
C53_51 C54_51 H54A_51 109.5 . . ?
C48_5 C54_51 H54A_51 141.0 . . ?
C53_5 C54_51 H54B_51 93.4 . . ?
C54_5 C54_51 H54B_51 168.1 . . ?
C53_51 C54_51 H54B_51 109.5 . . ?
C48_5 C54_51 H54B_51 84.2 . . ?
H54A_51 C54_51 H54B_51 109.5 . . ?
C53_5 C54_51 H54C_51 139.4 . . ?
C54_5 C54_51 H54C_51 72.5 . . ?
C53_51 C54_51 H54C_51 109.5 . . ?
C48_5 C54_51 H54C_51 99.0 . . ?
H54A_51 C54_51 H54C_51 109.5 . . ?
H54B_51 C54_51 H54C_51 109.5 . . ?
C55_5 C55_51 C56_5 149(2) . . ?
C55_5 C55_51 C52_51 41.5(10) . . ?
C56_5 C55_51 C52_51 107.6(12) . . ?
C55_5 C55_51 C56_51 146.3(16) . . ?
C56_5 C55_51 C56_51 27.4(8) . . ?
C52_51 C55_51 C56_51 113.5(8) . . ?
C55_5 C55_51 H55A_51 72.5 . . ?
C56_5 C55_51 H55A_51 133.2 . . ?
C52_51 C55_51 H55A_51 108.9 . . ?
C56_51 C55_51 H55A_51 108.9 . . ?
C55_5 C55_51 H55B_51 102.2 . . ?
C56_5 C55_51 H55B_51 86.9 . . ?
C52_51 C55_51 H55B_51 108.9 . . ?
C56_51 C55_51 H55B_51 108.9 . . ?
H55A_51 C55_51 H55B_51 107.7 . . ?
C56_5 C56_51 C55_51 24.8(8) . . ?
C56_5 C56_51 H56A_51 114.5 . . ?
C55_51 C56_51 H56A_51 109.5 . . ?
C56_5 C56_51 H56B_51 85.3 . . ?
C55_51 C56_51 H56B_51 109.5 . . ?
H56A_51 C56_51 H56B_51 109.5 . . ?
C56_5 C56_51 H56C_51 125.1 . . ?
C55_51 C56_51 H56C_51 109.5 . . ?
H56A_51 C56_51 H56C_51 109.5 . . ?
H56B_51 C56_51 H56C_51 109.5 . . ?

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
C74 C73 C72 C71 -0.6(5) . . . . ?
C73 C72 C71 C70 0.6(6) . . . . ?
C72 C71 C70 C75 -0.2(6) . . . . ?
C71 C70 C75 C74 -0.1(6) . . . . ?
C72 C73 C74 C75 0.3(5) . . . . ?
C70 C75 C74 C73 0.1(5) . . . . ?
C83 C82 C81 C80 -0.7(6) . . . . ?
C82 C81 C80 C85 0.8(6) . . . . ?
C81 C80 C85 C84 -0.6(6) . . . . ?
C80 C85 C84 C83 0.2(6) . . . . ?
C81 C82 C83 C84 0.3(6) . . . . ?
C85 C84 C83 C82 -0.1(6) . . . . ?
C1_51 C1_5 C2_5 N4_1 -71.7(12) . . . . ?
C2_51 C1_5 C2_5 N4_1 -87(4) . . . . ?
N3_5 C1_5 C2_5 N4_1 25.2(6) . . . . ?
N3_51 C1_5 C2_5 N4_1 0.2(7) . . . . ?
C2_51 C1_5 C2_5 C1_51 -16(4) . . . . ?
N3_5 C1_5 C2_5 C1_51 96.9(12) . . . . ?
N3_51 C1_5 C2_5 C1_51 71.9(12) . . . . ?
N4_1 C3_5 N3_5 N3_51 91.0(12) . . . . ?
B2_1 C3_5 N3_5 N3_51 -87.9(13) . . . . ?
N4_1 C3_5 N3_5 C3_51 79(7) . . . . ?
N3_51 C3_5 N3_5 C3_51 -12(7) . . . . ?
B2_1 C3_5 N3_5 C3_51 -100(8) . . . . ?
N4_1 C3_5 N3_5 C47_5 176.9(5) . . . . ?
N3_51 C3_5 N3_5 C47_5 85.9(12) . . . . ?
B2_1 C3_5 N3_5 C47_5 -2.0(12) . . . . ?
N4_1 C3_5 N3_5 C1_5 3.8(8) . . . . ?
N3_51 C3_5 N3_5 C1_5 -87.2(11) . . . . ?
B2_1 C3_5 N3_5 C1_5 -175.1(7) . . . . ?
N4_1 C3_5 N3_5 C47_51 148.3(6) . . . . ?
N3_51 C3_5 N3_5 C47_51 57.3(11) . . . . ?
B2_1 C3_5 N3_5 C47_51 -30.6(11) . . . . ?
N4_1 C3_5 N3_5 C1_51 30.6(8) . . . . ?
N3_51 C3_5 N3_5 C1_51 -60.4(11) . . . . ?
B2_1 C3_5 N3_5 C1_51 -148.3(8) . . . . ?
C1_51 C1_5 N3_5 N3_51 -0.9(15) . . . . ?
C2_51 C1_5 N3_5 N3_51 -91.8(13) . . . . ?
C2_5 C1_5 N3_5 N3_51 -107.5(12) . . . . ?
C1_51 C1_5 N3_5 C3_51 72.3(15) . . . . ?
C2_51 C1_5 N3_5 C3_51 -18.7(12) . . . . ?
C2_5 C1_5 N3_5 C3_51 -34.4(11) . . . . ?
N3_51 C1_5 N3_5 C3_51 73.1(13) . . . . ?
C1_51 C1_5 N3_5 C3_5 87.3(13) . . . . ?
C2_51 C1_5 N3_5 C3_5 -3.6(10) . . . . ?
C2_5 C1_5 N3_5 C3_5 -19.3(7) . . . . ?
N3_51 C1_5 N3_5 C3_5 88.2(12) . . . . ?
C1_51 C1_5 N3_5 C47_5 -86.2(13) . . . . ?
C2_51 C1_5 N3_5 C47_5 -177.1(8) . . . . ?
C2_5 C1_5 N3_5 C47_5 167.2(5) . . . . ?
N3_51 C1_5 N3_5 C47_5 -85.3(12) . . . . ?
C1_51 C1_5 N3_5 C47_51 -59.2(13) . . . . ?
C2_51 C1_5 N3_5 C47_51 -150.2(8) . . . . ?
C2_5 C1_5 N3_5 C47_51 -165.9(5) . . . . ?
N3_51 C1_5 N3_5 C47_51 -58.4(10) . . . . ?
C2_51 C1_5 N3_5 C1_51 -90.9(14) . . . . ?
C2_5 C1_5 N3_5 C1_51 -106.7(13) . . . . ?
N3_51 C1_5 N3_5 C1_51 0.9(15) . . . . ?
C2_51 C1_5 C1_51 N3_51 106.9(10) . . . . ?
N3_5 C1_5 C1_51 N3_51 0.4(7) . . . . ?
C2_5 C1_5 C1_51 N3_51 102.5(7) . . . . ?
N3_5 C1_5 C1_51 C2_51 -106.5(10) . . . . ?
C2_5 C1_5 C1_51 C2_51 -4.4(11) . . . . ?
N3_51 C1_5 C1_51 C2_51 -106.9(10) . . . . ?
C2_51 C1_5 C1_51 N3_5 106.5(10) . . . . ?
C2_5 C1_5 C1_51 N3_5 102.1(7) . . . . ?
N3_51 C1_5 C1_51 N3_5 -0.4(7) . . . . ?
C2_51 C1_5 C1_51 C2_5 4.4(11) . . . . ?
N3_5 C1_5 C1_51 C2_5 -102.1(7) . . . . ?
N3_51 C1_5 C1_51 C2_5 -102.5(7) . . . . ?
N3_51 N3_5 C1_51 C1_5 179.0(16) . . . . ?
C3_51 N3_5 C1_51 C1_5 -113.6(15) . . . . ?
C3_5 N3_5 C1_51 C1_5 -102.4(13) . . . . ?
C47_5 N3_5 C1_51 C1_5 107.6(12) . . . . ?
C47_51 N3_5 C1_51 C1_5 128.0(11) . . . . ?
C3_51 N3_5 C1_51 N3_51 67.4(14) . . . . ?
C3_5 N3_5 C1_51 N3_51 78.6(13) . . . . ?
C47_5 N3_5 C1_51 N3_51 -71.4(12) . . . . ?
C1_5 N3_5 C1_51 N3_51 -179.0(16) . . . . ?
C47_51 N3_5 C1_51 N3_51 -51.0(11) . . . . ?
N3_51 N3_5 C1_51 C2_51 -123.3(14) . . . . ?
C3_51 N3_5 C1_51 C2_51 -55.9(13) . . . . ?
C3_5 N3_5 C1_51 C2_51 -44.7(10) . . . . ?
C47_5 N3_5 C1_51 C2_51 165.3(8) . . . . ?
C1_5 N3_5 C1_51 C2_51 57.7(12) . . . . ?
C47_51 N3_5 C1_51 C2_51 -174.3(8) . . . . ?
N3_51 N3_5 C1_51 C2_5 -129.5(12) . . . . ?
C3_51 N3_5 C1_51 C2_5 -62.1(12) . . . . ?
C3_5 N3_5 C1_51 C2_5 -50.9(7) . . . . ?
C47_5 N3_5 C1_51 C2_5 159.1(5) . . . . ?
C1_5 N3_5 C1_51 C2_5 51.5(10) . . . . ?
C47_51 N3_5 C1_51 C2_5 179.5(5) . . . . ?
N4_1 C2_5 C1_51 C1_5 110.9(12) . . . . ?
N4_1 C2_5 C1_51 N3_51 32.7(7) . . . . ?
C1_5 C2_5 C1_51 N3_51 -78.2(11) . . . . ?
N4_1 C2_5 C1_51 C2_51 -92(5) . . . . ?
C1_5 C2_5 C1_51 C2_51 158(5) . . . . ?
N4_1 C2_5 C1_51 N3_5 50.9(6) . . . . ?
C1_5 C2_5 C1_51 N3_5 -60.0(10) . . . . ?
N3_5 C1_5 C2_51 C1_51 93.8(12) . . . . ?
C2_5 C1_5 C2_51 C1_51 165(4) . . . . ?
N3_51 C1_5 C2_51 C1_51 67.7(11) . . . . ?
C1_51 C1_5 C2_51 N4_1 -92.0(13) . . . . ?
N3_5 C1_5 C2_51 N4_1 1.8(10) . . . . ?
C2_5 C1_5 C2_51 N4_1 73(4) . . . . ?
N3_51 C1_5 C2_51 N4_1 -24.3(10) . . . . ?
N3_51 C1_51 C2_51 C1_5 -77.2(12) . . . . ?
N3_5 C1_51 C2_51 C1_5 -57.1(11) . . . . ?
C2_5 C1_51 C2_51 C1_5 -20(5) . . . . ?
C1_5 C1_51 C2_51 N4_1 95.5(15) . . . . ?
N3_51 C1_51 C2_51 N4_1 18.3(11) . . . . ?
N3_5 C1_51 C2_51 N4_1 38.4(9) . . . . ?
C2_5 C1_51 C2_51 N4_1 75(5) . . . . ?
C3_5 N3_5 C3_51 N3_51 168(7) . . . . ?
C47_5 N3_5 C3_51 N3_51 74.5(12) . . . . ?
C1_5 N3_5 C3_51 N3_51 -82.4(11) . . . . ?
C47_51 N3_5 C3_51 N3_51 49.6(10) . . . . ?
C1_51 N3_5 C3_51 N3_51 -58.1(10) . . . . ?
N3_51 N3_5 C3_51 N4_1 111.5(15) . . . . ?
C3_5 N3_5 C3_51 N4_1 -81(7) . . . . ?
C47_5 N3_5 C3_51 N4_1 -174.0(6) . . . . ?
C1_5 N3_5 C3_51 N4_1 29.1(14) . . . . ?
C47_51 N3_5 C3_51 N4_1 161.0(8) . . . . ?
C1_51 N3_5 C3_51 N4_1 53.4(13) . . . . ?
N3_51 N3_5 C3_51 B2_1 -109.9(17) . . . . ?
C3_5 N3_5 C3_51 B2_1 58(6) . . . . ?
C47_5 N3_5 C3_51 B2_1 -35.3(19) . . . . ?
C1_5 N3_5 C3_51 B2_1 167.8(11) . . . . ?
C47_51 N3_5 C3_51 B2_1 -60.3(16) . . . . ?
C1_51 N3_5 C3_51 B2_1 -167.9(12) . . . . ?
C3_5 N3_5 N3_51 C3_51 -3.1(19) . . . . ?
C47_5 N3_5 N3_51 C3_51 -129.2(13) . . . . ?
C1_5 N3_5 N3_51 C3_51 109.6(13) . . . . ?
C47_51 N3_5 N3_51 C3_51 -129.5(13) . . . . ?
C1_51 N3_5 N3_51 C3_51 109.2(13) . . . . ?
C3_51 N3_5 N3_51 C47_51 129.5(13) . . . . ?
C3_5 N3_5 N3_51 C47_51 126.4(8) . . . . ?
C47_5 N3_5 N3_51 C47_51 0.3(6) . . . . ?
C1_5 N3_5 N3_51 C47_51 -120.9(5) . . . . ?
C1_51 N3_5 N3_51 C47_51 -121.4(8) . . . . ?
C3_51 N3_5 N3_51 C1_51 -109.2(13) . . . . ?
C3_5 N3_5 N3_51 C1_51 -112.3(9) . . . . ?
C47_5 N3_5 N3_51 C1_51 121.7(6) . . . . ?
C1_5 N3_5 N3_51 C1_51 0.4(7) . . . . ?
C47_51 N3_5 N3_51 C1_51 121.4(8) . . . . ?
C3_51 N3_5 N3_51 C3_5 3.1(19) . . . . ?
C47_5 N3_5 N3_51 C3_5 -126.1(7) . . . . ?
C1_5 N3_5 N3_51 C3_5 112.7(8) . . . . ?
C47_51 N3_5 N3_51 C3_5 -126.4(8) . . . . ?
C1_51 N3_5 N3_51 C3_5 112.3(9) . . . . ?
C3_51 N3_5 N3_51 C47_5 129.2(13) . . . . ?
C3_5 N3_5 N3_51 C47_5 126.1(7) . . . . ?
C1_5 N3_5 N3_51 C47_5 -121.2(4) . . . . ?
C47_51 N3_5 N3_51 C47_5 -0.3(6) . . . . ?
C1_51 N3_5 N3_51 C47_5 -121.7(6) . . . . ?
C3_51 N3_5 N3_51 C1_5 -109.6(13) . . . . ?
C3_5 N3_5 N3_51 C1_5 -112.7(7) . . . . ?
C47_5 N3_5 N3_51 C1_5 121.2(4) . . . . ?
C47_51 N3_5 N3_51 C1_5 120.9(5) . . . . ?
C1_51 N3_5 N3_51 C1_5 -0.4(7) . . . . ?
N4_1 C3_51 N3_51 N3_5 -80.6(17) . . . . ?
B2_1 C3_51 N3_51 N3_5 89.0(18) . . . . ?
N3_5 C3_51 N3_51 C47_51 -80.5(15) . . . . ?
N4_1 C3_51 N3_51 C47_51 -161.0(11) . . . . ?
B2_1 C3_51 N3_51 C47_51 9(2) . . . . ?
N3_5 C3_51 N3_51 C1_51 88.8(13) . . . . ?
N4_1 C3_51 N3_51 C1_51 8.3(18) . . . . ?
B2_1 C3_51 N3_51 C1_51 177.8(12) . . . . ?
N3_5 C3_51 N3_51 C3_5 -14(8) . . . . ?
N4_1 C3_51 N3_51 C3_5 -95(9) . . . . ?
B2_1 C3_51 N3_51 C3_5 75(9) . . . . ?
N3_5 C3_51 N3_51 C47_5 -53.4(12) . . . . ?
N4_1 C3_51 N3_51 C47_5 -134.0(13) . . . . ?
B2_1 C3_51 N3_51 C47_5 35.6(19) . . . . ?
N3_5 C3_51 N3_51 C1_5 62.4(12) . . . . ?
N4_1 C3_51 N3_51 C1_5 -18.1(16) . . . . ?
B2_1 C3_51 N3_51 C1_5 151.5(13) . . . . ?
C1_5 C1_51 N3_51 N3_5 -0.9(14) . . . . ?
C2_51 C1_51 N3_51 N3_5 58.8(14) . . . . ?
C2_5 C1_51 N3_51 N3_5 50.2(12) . . . . ?
C1_5 C1_51 N3_51 C3_51 -76.6(16) . . . . ?
C2_51 C1_51 N3_51 C3_51 -17.0(13) . . . . ?
N3_5 C1_51 N3_51 C3_51 -75.7(15) . . . . ?
C2_5 C1_51 N3_51 C3_51 -25.5(12) . . . . ?
C1_5 C1_51 N3_51 C47_51 93.6(13) . . . . ?
C2_51 C1_51 N3_51 C47_51 153.3(9) . . . . ?
N3_5 C1_51 N3_51 C47_51 94.5(13) . . . . ?
C2_5 C1_51 N3_51 C47_51 144.7(8) . . . . ?
C1_5 C1_51 N3_51 C3_5 -64.5(13) . . . . ?
C2_51 C1_51 N3_51 C3_5 -4.9(12) . . . . ?
N3_5 C1_51 N3_51 C3_5 -63.7(11) . . . . ?
C2_5 C1_51 N3_51 C3_5 -13.5(9) . . . . ?
C1_5 C1_51 N3_51 C47_5 64.3(13) . . . . ?
C2_51 C1_51 N3_51 C47_5 123.9(9) . . . . ?
N3_5 C1_51 N3_51 C47_5 65.2(10) . . . . ?
C2_5 C1_51 N3_51 C47_5 115.4(8) . . . . ?
C2_51 C1_51 N3_51 C1_5 59.6(13) . . . . ?
N3_5 C1_51 N3_51 C1_5 0.9(14) . . . . ?
C2_5 C1_51 N3_51 C1_5 51.1(10) . . . . ?
N4_1 C3_5 N3_51 N3_5 -96.3(12) . . . . ?
B2_1 C3_5 N3_51 N3_5 109.4(13) . . . . ?
N4_1 C3_5 N3_51 C3_51 69(9) . . . . ?
N3_5 C3_5 N3_51 C3_51 165(9) . . . . ?
B2_1 C3_5 N3_51 C3_51 -86(9) . . . . ?
N4_1 C3_5 N3_51 C47_51 -170.4(7) . . . . ?
N3_5 C3_5 N3_51 C47_51 -74.1(11) . . . . ?
B2_1 C3_5 N3_51 C47_51 35.2(14) . . . . ?
N4_1 C3_5 N3_51 C1_51 -12.8(11) . . . . ?
N3_5 C3_5 N3_51 C1_51 83.5(12) . . . . ?
B2_1 C3_5 N3_51 C1_51 -167.1(8) . . . . ?
N4_1 C3_5 N3_51 C47_5 -147.8(7) . . . . ?
N3_5 C3_5 N3_51 C47_5 -51.5(9) . . . . ?
B2_1 C3_5 N3_51 C47_5 57.9(11) . . . . ?
N4_1 C3_5 N3_51 C1_5 -36.9(9) . . . . ?
N3_5 C3_5 N3_51 C1_5 59.4(9) . . . . ?
B2_1 C3_5 N3_51 C1_5 168.7(8) . . . . ?
C1_51 C1_5 N3_51 N3_5 179.1(16) . . . . ?
C2_51 C1_5 N3_51 N3_5 95.5(13) . . . . ?
C2_5 C1_5 N3_51 N3_5 78.5(12) . . . . ?
C1_51 C1_5 N3_51 C3_51 110.6(16) . . . . ?
C2_51 C1_5 N3_51 C3_51 27.1(12) . . . . ?
N3_5 C1_5 N3_51 C3_51 -68.5(14) . . . . ?
C2_5 C1_5 N3_51 C3_51 10.1(11) . . . . ?
C1_51 C1_5 N3_51 C47_51 -102.1(13) . . . . ?
C2_51 C1_5 N3_51 C47_51 174.4(8) . . . . ?
N3_5 C1_5 N3_51 C47_51 78.9(11) . . . . ?
C2_5 C1_5 N3_51 C47_51 157.4(7) . . . . ?
C2_51 C1_5 N3_51 C1_51 -83.6(13) . . . . ?
N3_5 C1_5 N3_51 C1_51 -179.1(16) . . . . ?
C2_5 C1_5 N3_51 C1_51 -100.6(13) . . . . ?
C1_51 C1_5 N3_51 C3_5 121.9(13) . . . . ?
C2_51 C1_5 N3_51 C3_5 38.4(11) . . . . ?
N3_5 C1_5 N3_51 C3_5 -57.2(10) . . . . ?
C2_5 C1_5 N3_51 C3_5 21.4(9) . . . . ?
C1_51 C1_5 N3_51 C47_5 -125.8(12) . . . . ?
C2_51 C1_5 N3_51 C47_5 150.6(8) . . . . ?
N3_5 C1_5 N3_51 C47_5 55.1(9) . . . . ?
C2_5 C1_5 N3_51 C47_5 133.6(6) . . . . ?
N3_5 C3_5 N4_1 C3_51 -72(6) . . . . ?
N3_51 C3_5 N4_1 C3_51 -45(6) . . . . ?
B2_1 C3_5 N4_1 C3_51 107(6) . . . . ?
N3_5 C3_5 N4_1 C57_1 163.6(4) . . . . ?
N3_51 C3_5 N4_1 C57_1 -168.8(6) . . . . ?
B2_1 C3_5 N4_1 C57_1 -17.5(12) . . . . ?
N3_5 C3_5 N4_1 C2_5 15.0(9) . . . . ?
N3_51 C3_5 N4_1 C2_5 42.6(9) . . . . ?
B2_1 C3_5 N4_1 C2_5 -166.1(8) . . . . ?
N3_5 C3_5 N4_1 C2_51 -2.6(9) . . . . ?
N3_51 C3_5 N4_1 C2_51 25.0(10) . . . . ?
B2_1 C3_5 N4_1 C2_51 176.3(9) . . . . ?
N3_51 C3_51 N4_1 C3_5 119(7) . . . . ?
N3_5 C3_51 N4_1 C3_5 88(6) . . . . ?
B2_1 C3_51 N4_1 C3_5 -51(5) . . . . ?
N3_51 C3_51 N4_1 C57_1 -176.1(8) . . . . ?
N3_5 C3_51 N4_1 C57_1 152.6(8) . . . . ?
B2_1 C3_51 N4_1 C57_1 14(2) . . . . ?
N3_51 C3_51 N4_1 C2_5 20.2(17) . . . . ?
N3_5 C3_51 N4_1 C2_5 -11.0(15) . . . . ?
B2_1 C3_51 N4_1 C2_5 -150.1(11) . . . . ?
N3_51 C3_51 N4_1 C2_51 4.3(18) . . . . ?
N3_5 C3_51 N4_1 C2_51 -26.9(15) . . . . ?
B2_1 C3_51 N4_1 C2_51 -166.0(12) . . . . ?
C1_5 C2_5 N4_1 C3_5 -26.5(8) . . . . ?
C1_51 C2_5 N4_1 C3_5 -47.4(8) . . . . ?
C1_5 C2_5 N4_1 C3_51 -10.6(10) . . . . ?
C1_51 C2_5 N4_1 C3_51 -31.5(10) . . . . ?
C1_5 C2_5 N4_1 C57_1 -176.2(4) . . . . ?
C1_51 C2_5 N4_1 C57_1 162.9(4) . . . . ?
C1_5 C2_5 N4_1 C2_51 58(4) . . . . ?
C1_51 C2_5 N4_1 C2_51 37(4) . . . . ?
C1_5 C2_51 N4_1 C3_5 0.4(11) . . . . ?
C1_51 C2_51 N4_1 C3_5 -28.9(11) . . . . ?
C1_5 C2_51 N4_1 C3_51 14.7(14) . . . . ?
C1_51 C2_51 N4_1 C3_51 -14.6(14) . . . . ?
C1_5 C2_51 N4_1 C57_1 -164.9(5) . . . . ?
C1_51 C2_51 N4_1 C57_1 165.8(6) . . . . ?
C1_5 C2_51 N4_1 C2_5 -102(5) . . . . ?
C1_51 C2_51 N4_1 C2_5 -131(5) . . . . ?
C9_1 B1_1 N1_1 C27_1 114.4(3) . . . . ?
C3_1 B1_1 N1_1 C27_1 -130.1(3) . . . . ?
C1_1 B1_1 N1_1 C27_1 -13.7(4) . . . . ?
C9_1 B1_1 N1_1 C5_1 -91.5(3) . . . . ?
C3_1 B1_1 N1_1 C5_1 24.1(3) . . . . ?
C1_1 B1_1 N1_1 C5_1 140.5(3) . . . . ?
N1_1 B1_1 C1_1 B2_1 -136.0(3) . . . . ?
C9_1 B1_1 C1_1 B2_1 93.6(3) . . . . ?
C3_1 B1_1 C1_1 B2_1 -15.0(3) . . . . ?
N4_1 C3_5 B2_1 C2_1 -48.9(12) . . . . ?
N3_5 C3_5 B2_1 C2_1 129.7(8) . . . . ?
N3_51 C3_5 B2_1 C2_1 98.5(12) . . . . ?
N4_1 C3_5 B2_1 C1_1 126.1(8) . . . . ?
N3_5 C3_5 B2_1 C1_1 -55.2(10) . . . . ?
N3_51 C3_5 B2_1 C1_1 -86.5(9) . . . . ?
N4_1 C3_5 B2_1 C3_51 -96(8) . . . . ?
N3_5 C3_5 B2_1 C3_51 83(8) . . . . ?
N3_51 C3_5 B2_1 C3_51 51(7) . . . . ?
B1_1 C1_1 B2_1 C2_1 12.5(3) . . . . ?
B1_1 C1_1 B2_1 C3_5 -163.3(7) . . . . ?
B1_1 C1_1 B2_1 C3_51 -172.5(11) . . . . ?
N3_51 C3_51 B2_1 C2_1 113.1(16) . . . . ?
N3_5 C3_51 B2_1 C2_1 147.9(11) . . . . ?
N4_1 C3_51 B2_1 C2_1 -77.6(15) . . . . ?
N3_51 C3_51 B2_1 C3_5 -109(9) . . . . ?
N3_5 C3_51 B2_1 C3_5 -74(7) . . . . ?
N4_1 C3_51 B2_1 C3_5 61(7) . . . . ?
N3_51 C3_51 B2_1 C1_1 -61.6(18) . . . . ?
N3_5 C3_51 B2_1 C1_1 -27(2) . . . . ?
N4_1 C3_51 B2_1 C1_1 107.8(15) . . . . ?
N1_1 B1_1 C3_1 N2_1 -39.4(3) . . . . ?
C9_1 B1_1 C3_1 N2_1 82.5(3) . . . . ?
C1_1 B1_1 C3_1 N2_1 -164.8(2) . . . . ?
N1_1 B1_1 C3_1 C2_1 140.7(2) . . . . ?
C9_1 B1_1 C3_1 C2_1 -97.4(3) . . . . ?
C1_1 B1_1 C3_1 C2_1 15.2(3) . . . . ?
C27_1 N1_1 C5_1 C4_1 178.5(2) . . . . ?
B1_1 N1_1 C5_1 C4_1 22.6(3) . . . . ?
N2_1 C4_1 C5_1 N1_1 -61.7(3) . . . . ?
C16_1 C11_1 C12_1 C13_1 -2.5(4) . . . . ?
C10_1 C11_1 C12_1 C13_1 177.5(3) . . . . ?
C11_1 C12_1 C13_1 C14_1 0.3(4) . . . . ?
C12_1 C13_1 C14_1 N5_1 -178.9(3) . . . . ?
C12_1 C13_1 C14_1 C15_1 2.1(4) . . . . ?
C17_1 N5_1 C14_1 C13_1 10.2(4) . . . . ?
C18_1 N5_1 C14_1 C13_1 153.1(3) . . . . ?
C17_1 N5_1 C14_1 C15_1 -170.8(3) . . . . ?
C18_1 N5_1 C14_1 C15_1 -27.9(4) . . . . ?
C13_1 C14_1 C15_1 C16_1 -2.2(4) . . . . ?
N5_1 C14_1 C15_1 C16_1 178.8(3) . . . . ?
C14_1 C15_1 C16_1 C11_1 -0.1(5) . . . . ?
C12_1 C11_1 C16_1 C15_1 2.4(4) . . . . ?
C10_1 C11_1 C16_1 C15_1 -177.6(3) . . . . ?
C24_1 C19_1 C20_1 C21_1 1.6(4) . . . . ?
C2_1 C19_1 C20_1 C21_1 -179.4(3) . . . . ?
C19_1 C20_1 C21_1 C22_1 -2.0(5) . . . . ?
C20_1 C21_1 C22_1 C23_1 1.6(5) . . . . ?
C20_1 C21_1 C22_1 N6_1 -176.5(3) . . . . ?
C26_1 N6_1 C22_1 C21_1 -172.2(3) . . . . ?
C25_1 N6_1 C22_1 C21_1 -32.0(5) . . . . ?
C26_1 N6_1 C22_1 C23_1 9.8(5) . . . . ?
C25_1 N6_1 C22_1 C23_1 149.9(3) . . . . ?
C21_1 C22_1 C23_1 C24_1 -1.1(4) . . . . ?
N6_1 C22_1 C23_1 C24_1 177.0(3) . . . . ?
C22_1 C23_1 C24_1 C19_1 0.9(5) . . . . ?
C20_1 C19_1 C24_1 C23_1 -1.1(4) . . . . ?
C2_1 C19_1 C24_1 C23_1 179.8(3) . . . . ?
C5_1 N1_1 C27_1 C28_1 -77.0(3) . . . . ?
B1_1 N1_1 C27_1 C28_1 77.8(4) . . . . ?
C5_1 N1_1 C27_1 C32_1 104.1(3) . . . . ?
B1_1 N1_1 C27_1 C32_1 -101.1(3) . . . . ?
C32_1 C27_1 C28_1 C29_1 1.2(4) . . . . ?
N1_1 C27_1 C28_1 C29_1 -177.7(3) . . . . ?
C32_1 C27_1 C28_1 C33_1 -179.4(3) . . . . ?
N1_1 C27_1 C28_1 C33_1 1.7(4) . . . . ?
C27_1 C28_1 C29_1 C30_1 -1.6(4) . . . . ?
C33_1 C28_1 C29_1 C30_1 179.0(3) . . . . ?
C28_1 C29_1 C30_1 C31_1 0.7(5) . . . . ?
C29_1 C30_1 C31_1 C32_1 0.5(5) . . . . ?
C30_1 C31_1 C32_1 C27_1 -0.9(5) . . . . ?
C30_1 C31_1 C32_1 C35_31 -179.4(14) . . . . ?
C30_1 C31_1 C32_1 C35_3 179.6(8) . . . . ?
C28_1 C27_1 C32_1 C31_1 0.0(4) . . . . ?
N1_1 C27_1 C32_1 C31_1 179.0(3) . . . . ?
C28_1 C27_1 C32_1 C35_31 178.4(15) . . . . ?
N1_1 C27_1 C32_1 C35_31 -2.6(15) . . . . ?
C28_1 C27_1 C32_1 C35_3 179.5(8) . . . . ?
N1_1 C27_1 C32_1 C35_3 -1.5(8) . . . . ?
C29_1 C28_1 C33_1 C34_1 -66.6(4) . . . . ?
C27_1 C28_1 C33_1 C34_1 114.0(3) . . . . ?
C42_1 C37_1 C38_1 C39_1 -0.6(4) . . . . ?
N2_1 C37_1 C38_1 C39_1 178.5(3) . . . . ?
C42_1 C37_1 C38_1 C43_1 177.8(3) . . . . ?
N2_1 C37_1 C38_1 C43_1 -3.1(4) . . . . ?
C37_1 C38_1 C39_1 C40_1 1.5(5) . . . . ?
C43_1 C38_1 C39_1 C40_1 -176.9(3) . . . . ?
C38_1 C39_1 C40_1 C41_1 -0.8(5) . . . . ?
C39_1 C40_1 C41_1 C42_1 -0.9(5) . . . . ?
C40_1 C41_1 C42_1 C37_1 1.7(5) . . . . ?
C40_1 C41_1 C42_1 C45_41 168.8(10) . . . . ?
C40_1 C41_1 C42_1 C45_4 -173.9(4) . . . . ?
C38_1 C37_1 C42_1 C41_1 -1.0(4) . . . . ?
N2_1 C37_1 C42_1 C41_1 180.0(3) . . . . ?
C38_1 C37_1 C42_1 C45_41 -165.2(11) . . . . ?
N2_1 C37_1 C42_1 C45_41 15.7(12) . . . . ?
C38_1 C37_1 C42_1 C45_4 175.1(4) . . . . ?
N2_1 C37_1 C42_1 C45_4 -4.0(5) . . . . ?
C39_1 C38_1 C43_1 C44_1 -72.6(4) . . . . ?
C37_1 C38_1 C43_1 C44_1 109.0(3) . . . . ?
C3_5 N4_1 C57_1 C62_1 122.8(6) . . . . ?
C3_51 N4_1 C57_1 C62_1 107.1(11) . . . . ?
C2_5 N4_1 C57_1 C62_1 -90.2(5) . . . . ?
C2_51 N4_1 C57_1 C62_1 -73.4(8) . . . . ?
C3_5 N4_1 C57_1 C58_1 -57.9(7) . . . . ?
C3_51 N4_1 C57_1 C58_1 -73.6(11) . . . . ?
C2_5 N4_1 C57_1 C58_1 89.1(5) . . . . ?
C2_51 N4_1 C57_1 C58_1 105.8(8) . . . . ?
C62_1 C57_1 C58_1 C59_1 -5.8(4) . . . . ?
N4_1 C57_1 C58_1 C59_1 174.9(3) . . . . ?
C62_1 C57_1 C58_1 C63_1 169.1(3) . . . . ?
N4_1 C57_1 C58_1 C63_1 -10.2(4) . . . . ?
C57_1 C58_1 C59_1 C60_1 3.8(4) . . . . ?
C63_1 C58_1 C59_1 C60_1 -171.4(3) . . . . ?
C58_1 C59_1 C60_1 C61_1 1.1(5) . . . . ?
C59_1 C60_1 C61_1 C62_1 -4.3(5) . . . . ?
C60_1 C61_1 C62_1 C57_1 2.3(4) . . . . ?
C60_1 C61_1 C62_1 C65_1 -176.5(3) . . . . ?
C58_1 C57_1 C62_1 C61_1 2.9(4) . . . . ?
N4_1 C57_1 C62_1 C61_1 -177.9(2) . . . . ?
C58_1 C57_1 C62_1 C65_1 -178.3(3) . . . . ?
N4_1 C57_1 C62_1 C65_1 0.9(4) . . . . ?
C59_1 C58_1 C63_1 C64_1 72.9(4) . . . . ?
C57_1 C58_1 C63_1 C64_1 -101.9(4) . . . . ?
C61_1 C62_1 C65_1 C66_1 -12.6(4) . . . . ?
C57_1 C62_1 C65_1 C66_1 168.6(3) . . . . ?
N2_1 C3_1 C2_1 B2_1 172.3(3) . . . . ?
B1_1 C3_1 C2_1 B2_1 -7.8(3) . . . . ?
N2_1 C3_1 C2_1 C19_1 -10.4(5) . . . . ?
B1_1 C3_1 C2_1 C19_1 169.5(2) . . . . ?
C3_5 B2_1 C2_1 C3_1 171.7(7) . . . . ?
C1_1 B2_1 C2_1 C3_1 -3.4(3) . . . . ?
C3_51 B2_1 C2_1 C3_1 -178.6(11) . . . . ?
C3_5 B2_1 C2_1 C19_1 -5.5(8) . . . . ?
C1_1 B2_1 C2_1 C19_1 179.4(3) . . . . ?
C3_51 B2_1 C2_1 C19_1 4.2(11) . . . . ?
C20_1 C19_1 C2_1 C3_1 114.3(3) . . . . ?
C24_1 C19_1 C2_1 C3_1 -66.7(4) . . . . ?
C20_1 C19_1 C2_1 B2_1 -69.0(4) . . . . ?
C24_1 C19_1 C2_1 B2_1 110.0(4) . . . . ?
C2_1 C3_1 N2_1 C37_1 7.1(5) . . . . ?
B1_1 C3_1 N2_1 C37_1 -172.8(2) . . . . ?
C2_1 C3_1 N2_1 C4_1 -177.0(3) . . . . ?
B1_1 C3_1 N2_1 C4_1 3.1(3) . . . . ?
C38_1 C37_1 N2_1 C3_1 100.0(3) . . . . ?
C42_1 C37_1 N2_1 C3_1 -80.9(4) . . . . ?
C38_1 C37_1 N2_1 C4_1 -76.0(3) . . . . ?
C42_1 C37_1 N2_1 C4_1 103.1(3) . . . . ?
C5_1 C4_1 N2_1 C3_1 48.2(3) . . . . ?
C5_1 C4_1 N2_1 C37_1 -135.4(3) . . . . ?
C9_2 B1_2 N1_2 C27_2 107.6(3) . . . . ?
C3_2 B1_2 N1_2 C27_2 -138.1(2) . . . . ?
C1_2 B1_2 N1_2 C27_2 -22.0(4) . . . . ?
C9_2 B1_2 N1_2 C5_2 -90.4(3) . . . . ?
C3_2 B1_2 N1_2 C5_2 24.0(3) . . . . ?
C1_2 B1_2 N1_2 C5_2 140.1(2) . . . . ?
N1_2 B1_2 C1_2 B2_2 -136.0(2) . . . . ?
C9_2 B1_2 C1_2 B2_2 92.7(2) . . . . ?
C3_2 B1_2 C1_2 B2_2 -16.1(2) . . . . ?
B1_2 C1_2 B2_2 C2_2 12.9(3) . . . . ?
B1_2 C1_2 B2_2 C6_2 -167.1(2) . . . . ?
C1_2 B2_2 C2_2 C3_2 -2.8(3) . . . . ?
C6_2 B2_2 C2_2 C3_2 177.1(2) . . . . ?
C1_2 B2_2 C2_2 C19_2 -179.5(2) . . . . ?
C6_2 B2_2 C2_2 C19_2 0.5(4) . . . . ?
B2_2 C2_2 C3_2 N2_2 171.4(3) . . . . ?
C19_2 C2_2 C3_2 N2_2 -11.8(4) . . . . ?
B2_2 C2_2 C3_2 B1_2 -9.2(3) . . . . ?
C19_2 C2_2 C3_2 B1_2 167.6(2) . . . . ?
N1_2 B1_2 C3_2 N2_2 -38.0(3) . . . . ?
C9_2 B1_2 C3_2 N2_2 82.8(3) . . . . ?
C1_2 B1_2 C3_2 N2_2 -163.7(2) . . . . ?
N1_2 B1_2 C3_2 C2_2 142.5(2) . . . . ?
C9_2 B1_2 C3_2 C2_2 -96.7(2) . . . . ?
C1_2 B1_2 C3_2 C2_2 16.8(3) . . . . ?
C27_2 N1_2 C5_2 C4_2 -175.4(2) . . . . ?
B1_2 N1_2 C5_2 C4_2 21.1(3) . . . . ?
C57_2 N4_2 C6_2 N3_2 169.3(2) . . . . ?
C8_2 N4_2 C6_2 N3_2 10.6(3) . . . . ?
C57_2 N4_2 C6_2 B2_2 -6.6(4) . . . . ?
C8_2 N4_2 C6_2 B2_2 -165.2(2) . . . . ?
C47_2 N3_2 C6_2 N4_2 -172.0(2) . . . . ?
C7_2 N3_2 C6_2 N4_2 4.1(3) . . . . ?
C47_2 N3_2 C6_2 B2_2 3.8(4) . . . . ?
C7_2 N3_2 C6_2 B2_2 179.9(2) . . . . ?
C2_2 B2_2 C6_2 N4_2 -61.0(4) . . . . ?
C1_2 B2_2 C6_2 N4_2 118.9(3) . . . . ?
C2_2 B2_2 C6_2 N3_2 123.8(3) . . . . ?
C1_2 B2_2 C6_2 N3_2 -56.3(4) . . . . ?
C6_2 N3_2 C7_2 C8_2 -16.1(3) . . . . ?
C47_2 N3_2 C7_2 C8_2 160.3(2) . . . . ?
C6_2 N4_2 C8_2 C7_2 -20.0(3) . . . . ?
C57_2 N4_2 C8_2 C7_2 -179.4(2) . . . . ?
N3_2 C7_2 C8_2 N4_2 20.2(3) . . . . ?
C16_2 C11_2 C12_2 C13_2 -0.4(4) . . . . ?
C10_2 C11_2 C12_2 C13_2 -179.5(3) . . . . ?
C11_2 C12_2 C13_2 C14_2 0.6(4) . . . . ?
C18_2 N5_2 C14_2 C13_2 165.5(3) . . . . ?
C17_2 N5_2 C14_2 C13_2 13.3(4) . . . . ?
C18_2 N5_2 C14_2 C15_2 -16.7(4) . . . . ?
C17_2 N5_2 C14_2 C15_2 -168.9(3) . . . . ?
C12_2 C13_2 C14_2 N5_2 177.4(3) . . . . ?
C12_2 C13_2 C14_2 C15_2 -0.4(4) . . . . ?
N5_2 C14_2 C15_2 C16_2 -177.8(3) . . . . ?
C13_2 C14_2 C15_2 C16_2 0.1(4) . . . . ?
C14_2 C15_2 C16_2 C11_2 0.1(4) . . . . ?
C12_2 C11_2 C16_2 C15_2 0.0(4) . . . . ?
C10_2 C11_2 C16_2 C15_2 179.2(3) . . . . ?
C3_2 C2_2 C19_2 C20_2 -64.9(4) . . . . ?
B2_2 C2_2 C19_2 C20_2 111.1(3) . . . . ?
C3_2 C2_2 C19_2 C24_2 115.9(3) . . . . ?
B2_2 C2_2 C19_2 C24_2 -68.1(4) . . . . ?
C24_2 C19_2 C20_2 C21_2 -1.4(4) . . . . ?
C2_2 C19_2 C20_2 C21_2 179.3(3) . . . . ?
C19_2 C20_2 C21_2 C22_2 1.1(4) . . . . ?
C20_2 C21_2 C22_2 C23_2 -0.4(4) . . . . ?
C20_2 C21_2 C22_2 N6_2 176.5(3) . . . . ?
C25_2 N6_2 C22_2 C23_2 -174.1(3) . . . . ?
C26_2 N6_2 C22_2 C23_2 -34.5(4) . . . . ?
C25_2 N6_2 C22_2 C21_2 9.2(4) . . . . ?
C26_2 N6_2 C22_2 C21_2 148.8(3) . . . . ?
C21_2 C22_2 C23_2 C24_2 0.0(4) . . . . ?
N6_2 C22_2 C23_2 C24_2 -176.8(3) . . . . ?
C22_2 C23_2 C24_2 C19_2 -0.5(4) . . . . ?
C20_2 C19_2 C24_2 C23_2 1.1(4) . . . . ?
C2_2 C19_2 C24_2 C23_2 -179.6(3) . . . . ?
C5_2 N1_2 C27_2 C28_2 -83.0(3) . . . . ?
B1_2 N1_2 C27_2 C28_2 79.7(3) . . . . ?
C5_2 N1_2 C27_2 C32_2 97.2(3) . . . . ?
B1_2 N1_2 C27_2 C32_2 -100.1(3) . . . . ?
C32_2 C27_2 C28_2 C29_2 2.1(4) . . . . ?
N1_2 C27_2 C28_2 C29_2 -177.7(2) . . . . ?
C32_2 C27_2 C28_2 C33_2 -176.6(3) . . . . ?
N1_2 C27_2 C28_2 C33_2 3.6(4) . . . . ?
C27_2 C28_2 C29_2 C30_2 -1.4(4) . . . . ?
C33_2 C28_2 C29_2 C30_2 177.4(3) . . . . ?
C28_2 C29_2 C30_2 C31_2 -1.0(4) . . . . ?
C29_2 C30_2 C31_2 C32_2 2.7(4) . . . . ?
C30_2 C31_2 C32_2 C27_2 -1.9(4) . . . . ?
C30_2 C31_2 C32_2 C35_2 178.1(3) . . . . ?
C28_2 C27_2 C32_2 C31_2 -0.5(4) . . . . ?
N1_2 C27_2 C32_2 C31_2 179.3(2) . . . . ?
C28_2 C27_2 C32_2 C35_2 179.4(3) . . . . ?
N1_2 C27_2 C32_2 C35_2 -0.8(4) . . . . ?
C29_2 C28_2 C33_2 C34_2 -66.5(4) . . . . ?
C27_2 C28_2 C33_2 C34_2 112.3(3) . . . . ?
C31_2 C32_2 C35_2 C36_2 -72.4(4) . . . . ?
C27_2 C32_2 C35_2 C36_2 107.7(3) . . . . ?
C42_2 C37_2 C38_2 C39_2 -0.8(4) . . . . ?
N2_2 C37_2 C38_2 C39_2 177.1(2) . . . . ?
C42_2 C37_2 C38_2 C43_2 176.9(3) . . . . ?
N2_2 C37_2 C38_2 C43_2 -5.2(4) . . . . ?
C37_2 C38_2 C39_2 C40_2 0.3(4) . . . . ?
C43_2 C38_2 C39_2 C40_2 -177.5(3) . . . . ?
C38_2 C39_2 C40_2 C41_2 0.9(5) . . . . ?
C39_2 C40_2 C41_2 C42_2 -1.6(5) . . . . ?
C40_2 C41_2 C42_2 C37_2 1.0(4) . . . . ?
C40_2 C41_2 C42_2 C45_2 -179.4(3) . . . . ?
C38_2 C37_2 C42_2 C41_2 0.2(4) . . . . ?
N2_2 C37_2 C42_2 C41_2 -177.7(2) . . . . ?
C38_2 C37_2 C42_2 C45_2 -179.3(3) . . . . ?
N2_2 C37_2 C42_2 C45_2 2.7(4) . . . . ?
C39_2 C38_2 C43_2 C44_2 -68.9(4) . . . . ?
C37_2 C38_2 C43_2 C44_2 113.4(3) . . . . ?
C41_2 C42_2 C45_2 C46_2 70.7(4) . . . . ?
C37_2 C42_2 C45_2 C46_2 -109.7(3) . . . . ?
C6_2 N3_2 C47_2 C52_2 93.7(3) . . . . ?
C7_2 N3_2 C47_2 C52_2 -82.0(3) . . . . ?
C6_2 N3_2 C47_2 C48_2 -90.4(3) . . . . ?
C7_2 N3_2 C47_2 C48_2 93.8(3) . . . . ?
C52_2 C47_2 C48_2 C49_2 0.2(4) . . . . ?
N3_2 C47_2 C48_2 C49_2 -175.4(2) . . . . ?
C52_2 C47_2 C48_2 C53_2 -179.7(2) . . . . ?
N3_2 C47_2 C48_2 C53_2 4.7(4) . . . . ?
C47_2 C48_2 C49_2 C50_2 -1.5(4) . . . . ?
C53_2 C48_2 C49_2 C50_2 178.4(3) . . . . ?
C48_2 C49_2 C50_2 C51_2 1.2(5) . . . . ?
C49_2 C50_2 C51_2 C52_2 0.3(5) . . . . ?
C50_2 C51_2 C52_2 C47_2 -1.5(4) . . . . ?
C50_2 C51_2 C52_2 C55_2 177.5(3) . . . . ?
C48_2 C47_2 C52_2 C51_2 1.3(4) . . . . ?
N3_2 C47_2 C52_2 C51_2 177.0(2) . . . . ?
C48_2 C47_2 C52_2 C55_2 -177.7(3) . . . . ?
N3_2 C47_2 C52_2 C55_2 -2.0(4) . . . . ?
C49_2 C48_2 C53_2 C54_2 -57.4(3) . . . . ?
C47_2 C48_2 C53_2 C54_2 122.5(3) . . . . ?
C51_2 C52_2 C55_2 C56_2 42.9(4) . . . . ?
C47_2 C52_2 C55_2 C56_2 -138.1(3) . . . . ?
C6_2 N4_2 C57_2 C58_2 120.1(3) . . . . ?
C8_2 N4_2 C57_2 C58_2 -83.3(3) . . . . ?
C6_2 N4_2 C57_2 C62_2 -61.6(4) . . . . ?
C8_2 N4_2 C57_2 C62_2 95.0(3) . . . . ?
C62_2 C57_2 C58_2 C59_2 3.7(4) . . . . ?
N4_2 C57_2 C58_2 C59_2 -178.1(2) . . . . ?
C62_2 C57_2 C58_2 C63_2 -178.1(3) . . . . ?
N4_2 C57_2 C58_2 C63_2 0.2(4) . . . . ?
C57_2 C58_2 C59_2 C60_2 1.6(4) . . . . ?
C63_2 C58_2 C59_2 C60_2 -176.6(3) . . . . ?
C58_2 C59_2 C60_2 C61_2 -4.3(4) . . . . ?
C59_2 C60_2 C61_2 C62_2 1.8(4) . . . . ?
C60_2 C61_2 C62_2 C57_2 3.3(4) . . . . ?
C60_2 C61_2 C62_2 C65_2 -171.1(3) . . . . ?
C58_2 C57_2 C62_2 C61_2 -6.1(4) . . . . ?
N4_2 C57_2 C62_2 C61_2 175.7(2) . . . . ?
C58_2 C57_2 C62_2 C65_2 168.0(3) . . . . ?
N4_2 C57_2 C62_2 C65_2 -10.2(4) . . . . ?
C59_2 C58_2 C63_2 C64_2 -7.3(4) . . . . ?
C57_2 C58_2 C63_2 C64_2 174.5(3) . . . . ?
C61_2 C62_2 C65_2 C66_2 72.7(3) . . . . ?
C57_2 C62_2 C65_2 C66_2 -101.3(3) . . . . ?
N1_2 C5_2 C4_2 N2_2 -59.8(3) . . . . ?
C2_2 C3_2 N2_2 C37_2 4.9(4) . . . . ?
B1_2 C3_2 N2_2 C37_2 -174.4(2) . . . . ?
C2_2 C3_2 N2_2 C4_2 -177.8(3) . . . . ?
B1_2 C3_2 N2_2 C4_2 2.8(3) . . . . ?
C38_2 C37_2 N2_2 C3_2 102.8(3) . . . . ?
C42_2 C37_2 N2_2 C3_2 -79.2(3) . . . . ?
C38_2 C37_2 N2_2 C4_2 -74.4(3) . . . . ?
C42_2 C37_2 N2_2 C4_2 103.5(3) . . . . ?
C5_2 C4_2 N2_2 C3_2 47.5(3) . . . . ?
C5_2 C4_2 N2_2 C37_2 -135.0(2) . . . . ?
C31_1 C32_1 C35_3 C36_3 -7.3(15) . . . . ?
C27_1 C32_1 C35_3 C36_3 173.2(8) . . . . ?
C35_31 C32_1 C35_3 C36_3 -15(14) . . . . ?
C31_1 C32_1 C35_3 C36_31 -67.3(13) . . . . ?
C27_1 C32_1 C35_3 C36_31 113.2(10) . . . . ?
C35_31 C32_1 C35_3 C36_31 -75(15) . . . . ?
C36_31 C35_3 C36_3 C35_31 133(30) . . . . ?
C32_1 C35_3 C36_3 C35_31 29(29) . . . . ?
C32_1 C35_3 C36_3 C36_31 -104.5(13) . . . . ?
C35_3 C36_3 C35_31 C36_31 -45(29) . . . . ?
C36_31 C36_3 C35_31 C32_1 -102(3) . . . . ?
C35_3 C36_3 C35_31 C32_1 -148(31) . . . . ?
C31_1 C32_1 C35_31 C36_3 -11(3) . . . . ?
C27_1 C32_1 C35_31 C36_3 170.3(18) . . . . ?
C35_3 C32_1 C35_31 C36_3 162(18) . . . . ?
C31_1 C32_1 C35_31 C36_31 -79(2) . . . . ?
C27_1 C32_1 C35_31 C36_31 103(2) . . . . ?
C35_3 C32_1 C35_31 C36_31 94(16) . . . . ?
C35_3 C36_3 C36_31 C35_31 3(2) . . . . ?
C35_31 C36_3 C36_31 C35_3 -3(2) . . . . ?
C32_1 C35_31 C36_31 C36_3 115(3) . . . . ?
C36_3 C35_31 C36_31 C35_3 155(19) . . . . ?
C32_1 C35_31 C36_31 C35_3 -90(18) . . . . ?
C32_1 C35_3 C36_31 C36_3 102.1(11) . . . . ?
C36_3 C35_3 C36_31 C35_31 -23(17) . . . . ?
C32_1 C35_3 C36_31 C35_31 79(17) . . . . ?
C41_1 C42_1 C45_4 C45_41 -51(3) . . . . ?
C37_1 C42_1 C45_4 C45_41 133(3) . . . . ?
C41_1 C42_1 C45_4 C46_41 34.5(13) . . . . ?
C37_1 C42_1 C45_4 C46_41 -141.2(11) . . . . ?
C45_41 C42_1 C45_4 C46_41 86(3) . . . . ?
C41_1 C42_1 C45_4 C46_4 -13.8(8) . . . . ?
C37_1 C42_1 C45_4 C46_4 170.5(5) . . . . ?
C45_41 C42_1 C45_4 C46_4 37(3) . . . . ?
C45_41 C45_4 C46_4 C46_41 139(4) . . . . ?
C42_1 C45_4 C46_4 C46_41 99.6(10) . . . . ?
C46_41 C45_4 C46_4 C45_41 -139(4) . . . . ?
C42_1 C45_4 C46_4 C45_41 -39(3) . . . . ?
C46_41 C45_4 C45_41 C46_4 28(2) . . . . ?
C42_1 C45_4 C45_41 C46_4 140(2) . . . . ?
C46_41 C45_4 C45_41 C42_1 -112.8(12) . . . . ?
C46_4 C45_4 C45_41 C42_1 -140(2) . . . . ?
C46_4 C45_4 C45_41 C46_41 -28(2) . . . . ?
C42_1 C45_4 C45_41 C46_41 112.8(12) . . . . ?
C46_41 C46_4 C45_41 C45_4 -36(3) . . . . ?
C46_41 C46_4 C45_41 C42_1 70(2) . . . . ?
C45_4 C46_4 C45_41 C42_1 106(5) . . . . ?
C45_4 C46_4 C45_41 C46_41 36(3) . . . . ?
C41_1 C42_1 C45_41 C45_4 137(3) . . . . ?
C37_1 C42_1 C45_41 C45_4 -58(4) . . . . ?
C41_1 C42_1 C45_41 C46_4 30(3) . . . . ?
C37_1 C42_1 C45_41 C46_4 -165.0(18) . . . . ?
C45_4 C42_1 C45_41 C46_4 -107(5) . . . . ?
C41_1 C42_1 C45_41 C46_41 75.1(16) . . . . ?
C37_1 C42_1 C45_41 C46_41 -119.9(13) . . . . ?
C45_4 C42_1 C45_41 C46_41 -62(3) . . . . ?
C45_41 C46_4 C46_41 C45_4 14.4(11) . . . . ?
C45_4 C46_4 C46_41 C45_41 -14.4(11) . . . . ?
C45_41 C45_4 C46_41 C46_4 -35(3) . . . . ?
C42_1 C45_4 C46_41 C46_4 -100.5(9) . . . . ?
C46_4 C45_4 C46_41 C45_41 35(3) . . . . ?
C42_1 C45_4 C46_41 C45_41 -65(3) . . . . ?
C45_4 C45_41 C46_41 C46_4 139(3) . . . . ?
C42_1 C45_41 C46_41 C46_4 -138.0(16) . . . . ?
C46_4 C45_41 C46_41 C45_4 -139(3) . . . . ?
C42_1 C45_41 C46_41 C45_4 83(3) . . . . ?
N3_51 N3_5 C47_5 C47_51 -0.7(13) . . . . ?
C3_51 N3_5 C47_5 C47_51 -69.2(15) . . . . ?
C3_5 N3_5 C47_5 C47_51 -87.6(11) . . . . ?
C1_5 N3_5 C47_5 C47_51 85.0(11) . . . . ?
C1_51 N3_5 C47_5 C47_51 56.7(11) . . . . ?
N3_51 N3_5 C47_5 C48_51 -159.9(15) . . . . ?
C3_51 N3_5 C47_5 C48_51 131.6(15) . . . . ?
C3_5 N3_5 C47_5 C48_51 113.2(13) . . . . ?
C1_5 N3_5 C47_5 C48_51 -74.2(12) . . . . ?
C47_51 N3_5 C47_5 C48_51 -159(2) . . . . ?
C1_51 N3_5 C47_5 C48_51 -102.5(12) . . . . ?
N3_51 N3_5 C47_5 C48_5 -177.0(10) . . . . ?
C3_51 N3_5 C47_5 C48_5 114.5(11) . . . . ?
C3_5 N3_5 C47_5 C48_5 96.1(7) . . . . ?
C1_5 N3_5 C47_5 C48_5 -91.3(5) . . . . ?
C47_51 N3_5 C47_5 C48_5 -176.3(11) . . . . ?
C1_51 N3_5 C47_5 C48_5 -119.6(5) . . . . ?
N3_51 N3_5 C47_5 C52_5 0.8(11) . . . . ?
C3_51 N3_5 C47_5 C52_5 -67.8(12) . . . . ?
C3_5 N3_5 C47_5 C52_5 -86.2(7) . . . . ?
C1_5 N3_5 C47_5 C52_5 86.4(5) . . . . ?
C47_51 N3_5 C47_5 C52_5 1.4(9) . . . . ?
C1_51 N3_5 C47_5 C52_5 58.1(6) . . . . ?
C3_51 N3_5 C47_5 N3_51 -68.6(13) . . . . ?
C3_5 N3_5 C47_5 N3_51 -86.9(12) . . . . ?
C1_5 N3_5 C47_5 N3_51 85.7(11) . . . . ?
C47_51 N3_5 C47_5 N3_51 0.7(13) . . . . ?
C1_51 N3_5 C47_5 N3_51 57.3(10) . . . . ?
N3_51 N3_5 C47_5 C53_51 -165.4(11) . . . . ?
C3_51 N3_5 C47_5 C53_51 126.0(12) . . . . ?
C3_5 N3_5 C47_5 C53_51 107.7(7) . . . . ?
C1_5 N3_5 C47_5 C53_51 -79.7(6) . . . . ?
C47_51 N3_5 C47_5 C53_51 -164.7(11) . . . . ?
C1_51 N3_5 C47_5 C53_51 -108.1(6) . . . . ?
N3_51 N3_5 C47_5 C52_51 4.2(11) . . . . ?
C3_51 N3_5 C47_5 C52_51 -64.4(12) . . . . ?
C3_5 N3_5 C47_5 C52_51 -82.7(8) . . . . ?
C1_5 N3_5 C47_5 C52_51 89.8(6) . . . . ?
C47_51 N3_5 C47_5 C52_51 4.8(7) . . . . ?
C1_51 N3_5 C47_5 C52_51 61.5(7) . . . . ?
N3_5 N3_51 C47_5 C47_51 179.3(14) . . . . ?
C3_51 N3_51 C47_5 C47_51 -123.0(15) . . . . ?
C1_51 N3_51 C47_5 C47_51 99.0(12) . . . . ?
C3_5 N3_51 C47_5 C47_51 -130.7(12) . . . . ?
C1_5 N3_51 C47_5 C47_51 123.9(11) . . . . ?
N3_5 N3_51 C47_5 C48_51 49(3) . . . . ?
C3_51 N3_51 C47_5 C48_51 107(3) . . . . ?
C47_51 N3_51 C47_5 C48_51 -130(3) . . . . ?
C1_51 N3_51 C47_5 C48_51 -31(3) . . . . ?
C3_5 N3_51 C47_5 C48_51 99(3) . . . . ?
C1_5 N3_51 C47_5 C48_51 -7(3) . . . . ?
N3_5 N3_51 C47_5 C48_5 4.6(15) . . . . ?
C3_51 N3_51 C47_5 C48_5 62.3(14) . . . . ?
C47_51 N3_51 C47_5 C48_5 -174.7(14) . . . . ?
C1_51 N3_51 C47_5 C48_5 -75.6(10) . . . . ?
C3_5 N3_51 C47_5 C48_5 54.7(12) . . . . ?
C1_5 N3_51 C47_5 C48_5 -50.7(10) . . . . ?
N3_5 N3_51 C47_5 C52_5 -179.3(10) . . . . ?
C3_51 N3_51 C47_5 C52_5 -121.7(12) . . . . ?
C47_51 N3_51 C47_5 C52_5 1.4(9) . . . . ?
C1_51 N3_51 C47_5 C52_5 100.4(7) . . . . ?
C3_5 N3_51 C47_5 C52_5 -129.3(8) . . . . ?
C1_5 N3_51 C47_5 C52_5 125.3(5) . . . . ?
C3_51 N3_51 C47_5 N3_5 57.7(14) . . . . ?
C47_51 N3_51 C47_5 N3_5 -179.3(14) . . . . ?
C1_51 N3_51 C47_5 N3_5 -80.2(12) . . . . ?
C3_5 N3_51 C47_5 N3_5 50.0(9) . . . . ?
C1_5 N3_51 C47_5 N3_5 -55.4(9) . . . . ?
N3_5 N3_51 C47_5 C53_51 15.6(12) . . . . ?
C3_51 N3_51 C47_5 C53_51 73.3(13) . . . . ?
C47_51 N3_51 C47_5 C53_51 -163.7(12) . . . . ?
C1_51 N3_51 C47_5 C53_51 -64.6(9) . . . . ?
C3_5 N3_51 C47_5 C53_51 65.7(10) . . . . ?
C1_5 N3_51 C47_5 C53_51 -39.7(7) . . . . ?
N3_5 N3_51 C47_5 C52_51 -176.1(10) . . . . ?
C3_51 N3_51 C47_5 C52_51 -118.5(12) . . . . ?
C47_51 N3_51 C47_5 C52_51 4.6(7) . . . . ?
C1_51 N3_51 C47_5 C52_51 103.6(7) . . . . ?
C3_5 N3_51 C47_5 C52_51 -126.1(8) . . . . ?
C1_5 N3_51 C47_5 C52_51 128.5(5) . . . . ?
C47_51 C47_5 C48_5 C48_51 -18.9(15) . . . . ?
C52_5 C47_5 C48_5 C48_51 -23.4(14) . . . . ?
N3_5 C47_5 C48_5 C48_51 154.3(16) . . . . ?
N3_51 C47_5 C48_5 C48_51 152.0(18) . . . . ?
C53_51 C47_5 C48_5 C48_51 134.0(18) . . . . ?
C52_51 C47_5 C48_5 C48_51 -27.0(15) . . . . ?
C47_51 C47_5 C48_5 C53_51 -153(2) . . . . ?
C48_51 C47_5 C48_5 C53_51 -134.0(18) . . . . ?
C52_5 C47_5 C48_5 C53_51 -157.4(7) . . . . ?
N3_5 C47_5 C48_5 C53_51 20.3(7) . . . . ?
N3_51 C47_5 C48_5 C53_51 18.0(9) . . . . ?
C52_51 C47_5 C48_5 C53_51 -161.0(8) . . . . ?
C47_51 C47_5 C48_5 C49_5 4.5(18) . . . . ?
C48_51 C47_5 C48_5 C49_5 23.4(14) . . . . ?
C52_5 C47_5 C48_5 C49_5 0.0 . . . . ?
N3_5 C47_5 C48_5 C49_5 177.7(4) . . . . ?
N3_51 C47_5 C48_5 C49_5 175.4(8) . . . . ?
C53_51 C47_5 C48_5 C49_5 157.4(7) . . . . ?
C52_51 C47_5 C48_5 C49_5 -3.6(5) . . . . ?
C47_51 C47_5 C48_5 C53_5 -176.9(19) . . . . ?
C48_51 C47_5 C48_5 C53_5 -158.0(17) . . . . ?
C52_5 C47_5 C48_5 C53_5 178.6(5) . . . . ?
N3_5 C47_5 C48_5 C53_5 -3.6(5) . . . . ?
N3_51 C47_5 C48_5 C53_5 -6.0(8) . . . . ?
C53_51 C47_5 C48_5 C53_5 -24.0(6) . . . . ?
C52_51 C47_5 C48_5 C53_5 175.0(6) . . . . ?
C47_51 C47_5 C48_5 C49_51 -1.4(18) . . . . ?
C48_51 C47_5 C48_5 C49_51 17.6(12) . . . . ?
C52_5 C47_5 C48_5 C49_51 -5.8(4) . . . . ?
N3_5 C47_5 C48_5 C49_51 171.9(5) . . . . ?
N3_51 C47_5 C48_5 C49_51 169.6(8) . . . . ?
C53_51 C47_5 C48_5 C49_51 151.6(9) . . . . ?
C52_51 C47_5 C48_5 C49_51 -9.5(7) . . . . ?
C47_51 C47_5 C48_5 C54_51 -161(2) . . . . ?
C48_51 C47_5 C48_5 C54_51 -141.7(19) . . . . ?
C52_5 C47_5 C48_5 C54_51 -165.1(9) . . . . ?
N3_5 C47_5 C48_5 C54_51 12.7(9) . . . . ?
N3_51 C47_5 C48_5 C54_51 10.3(12) . . . . ?
C53_51 C47_5 C48_5 C54_51 -7.6(10) . . . . ?
C52_51 C47_5 C48_5 C54_51 -168.7(9) . . . . ?
C48_51 C47_5 C48_5 C47_51 18.9(15) . . . . ?
C52_5 C47_5 C48_5 C47_51 -4.5(18) . . . . ?
N3_5 C47_5 C48_5 C47_51 173(2) . . . . ?
N3_51 C47_5 C48_5 C47_51 171(2) . . . . ?
C53_51 C47_5 C48_5 C47_51 153(2) . . . . ?
C52_51 C47_5 C48_5 C47_51 -8.1(15) . . . . ?
C48_51 C48_5 C49_5 C49_51 -0.2(8) . . . . ?
C53_51 C48_5 C49_5 C49_51 132.2(15) . . . . ?
C47_5 C48_5 C49_5 C49_51 -13.6(9) . . . . ?
C53_5 C48_5 C49_5 C49_51 167.7(11) . . . . ?
C54_51 C48_5 C49_5 C49_51 158.7(11) . . . . ?
C47_51 C48_5 C49_5 C49_51 -12.7(10) . . . . ?
C48_51 C48_5 C49_5 C50_5 13.4(8) . . . . ?
C53_51 C48_5 C49_5 C50_5 145.8(10) . . . . ?
C47_5 C48_5 C49_5 C50_5 0.0 . . . . ?
C53_5 C48_5 C49_5 C50_5 -178.7(4) . . . . ?
C49_51 C48_5 C49_5 C50_5 13.6(9) . . . . ?
C54_51 C48_5 C49_5 C50_5 172.3(5) . . . . ?
C47_51 C48_5 C49_5 C50_5 0.9(3) . . . . ?
C53_51 C48_5 C49_5 C48_51 132.4(15) . . . . ?
C47_5 C48_5 C49_5 C48_51 -13.4(8) . . . . ?
C53_5 C48_5 C49_5 C48_51 167.9(11) . . . . ?
C49_51 C48_5 C49_5 C48_51 0.2(8) . . . . ?
C54_51 C48_5 C49_5 C48_51 158.9(11) . . . . ?
C47_51 C48_5 C49_5 C48_51 -12.5(7) . . . . ?
C48_51 C48_5 C49_5 C50_51 12.3(9) . . . . ?
C53_51 C48_5 C49_5 C50_51 144.7(10) . . . . ?
C47_5 C48_5 C49_5 C50_51 -1.1(4) . . . . ?
C53_5 C48_5 C49_5 C50_51 -179.7(5) . . . . ?
C49_51 C48_5 C49_5 C50_51 12.5(7) . . . . ?
C54_51 C48_5 C49_5 C50_51 171.2(6) . . . . ?
C47_51 C48_5 C49_5 C50_51 -0.2(6) . . . . ?
C49_51 C49_5 C50_5 C50_51 21.7(18) . . . . ?
C48_5 C49_5 C50_5 C50_51 -7(2) . . . . ?
C48_51 C49_5 C50_5 C50_51 -1(2) . . . . ?
C48_5 C49_5 C50_5 C49_51 -28.2(18) . . . . ?
C48_51 C49_5 C50_5 C49_51 -22.2(16) . . . . ?
C50_51 C49_5 C50_5 C49_51 -21.7(18) . . . . ?
C49_51 C49_5 C50_5 C51_5 28.2(18) . . . . ?
C48_5 C49_5 C50_5 C51_5 0.0 . . . . ?
C48_51 C49_5 C50_5 C51_5 6.0(4) . . . . ?
C50_51 C49_5 C50_5 C51_5 7(2) . . . . ?
C49_51 C49_5 C50_5 C51_51 31.9(17) . . . . ?
C48_5 C49_5 C50_5 C51_51 3.6(5) . . . . ?
C48_51 C49_5 C50_5 C51_51 9.6(7) . . . . ?
C50_51 C49_5 C50_5 C51_51 10(2) . . . . ?
C50_51 C50_5 C51_5 C51_51 -20.4(15) . . . . ?
C49_51 C50_5 C51_5 C51_51 176(2) . . . . ?
C49_5 C50_5 C51_5 C51_51 165(2) . . . . ?
C49_51 C50_5 C51_5 C50_51 -164(3) . . . . ?
C49_5 C50_5 C51_5 C50_51 -175(2) . . . . ?
C51_51 C50_5 C51_5 C50_51 20.4(15) . . . . ?
C50_51 C50_5 C51_5 C52_5 175(2) . . . . ?
C49_51 C50_5 C51_5 C52_5 10.8(7) . . . . ?
C49_5 C50_5 C51_5 C52_5 0.0 . . . . ?
C51_51 C50_5 C51_5 C52_5 -165(2) . . . . ?
C50_51 C50_5 C51_5 C52_51 -179(2) . . . . ?
C49_51 C50_5 C51_5 C52_51 17.4(12) . . . . ?
C49_5 C50_5 C51_5 C52_51 6.6(9) . . . . ?
C51_51 C50_5 C51_5 C52_51 -158(3) . . . . ?
C50_51 C50_5 C51_5 C49_51 164(3) . . . . ?
C49_5 C50_5 C51_5 C49_51 -10.8(7) . . . . ?
C51_51 C50_5 C51_5 C49_51 -176(2) . . . . ?
C51_51 C51_5 C52_5 C52_51 -0.3(8) . . . . ?
C50_51 C51_5 C52_5 C52_51 175(2) . . . . ?
C50_5 C51_5 C52_5 C52_51 171.4(11) . . . . ?
C49_51 C51_5 C52_5 C52_51 176.6(11) . . . . ?
C51_51 C51_5 C52_5 C47_51 -174.6(18) . . . . ?
C50_51 C51_5 C52_5 C47_51 0.7(19) . . . . ?
C50_5 C51_5 C52_5 C47_51 -2.9(11) . . . . ?
C52_51 C51_5 C52_5 C47_51 -174(2) . . . . ?
C49_51 C51_5 C52_5 C47_51 2.4(12) . . . . ?
C51_51 C51_5 C52_5 C47_5 -171.7(12) . . . . ?
C50_51 C51_5 C52_5 C47_5 3.6(13) . . . . ?
C50_5 C51_5 C52_5 C47_5 0.0 . . . . ?
C52_51 C51_5 C52_5 C47_5 -171.4(11) . . . . ?
C49_51 C51_5 C52_5 C47_5 5.3(4) . . . . ?
C51_51 C51_5 C52_5 C55_5 9.5(11) . . . . ?
C50_51 C51_5 C52_5 C55_5 -175.2(14) . . . . ?
C50_5 C51_5 C52_5 C55_5 -178.8(5) . . . . ?
C52_51 C51_5 C52_5 C55_5 9.8(9) . . . . ?
C49_51 C51_5 C52_5 C55_5 -173.5(5) . . . . ?
C50_51 C51_5 C52_5 C51_51 175(2) . . . . ?
C50_5 C51_5 C52_5 C51_51 171.7(12) . . . . ?
C52_51 C51_5 C52_5 C51_51 0.3(8) . . . . ?
C49_51 C51_5 C52_5 C51_51 176.9(13) . . . . ?
C51_51 C51_5 C52_5 C48_51 -176.8(12) . . . . ?
C50_51 C51_5 C52_5 C48_51 -1.6(14) . . . . ?
C50_5 C51_5 C52_5 C48_51 -5.1(3) . . . . ?
C52_51 C51_5 C52_5 C48_51 -176.5(12) . . . . ?
C49_51 C51_5 C52_5 C48_51 0.1(3) . . . . ?
C47_51 C47_5 C52_5 C52_51 23.9(18) . . . . ?
C48_51 C47_5 C52_5 C52_51 -171(3) . . . . ?
C48_5 C47_5 C52_5 C52_51 -162(2) . . . . ?
N3_5 C47_5 C52_5 C52_51 21(2) . . . . ?
N3_51 C47_5 C52_5 C52_51 21(2) . . . . ?
C53_51 C47_5 C52_5 C52_51 172(2) . . . . ?
C48_51 C47_5 C52_5 C47_51 165(3) . . . . ?
C48_5 C47_5 C52_5 C47_51 175(2) . . . . ?
N3_5 C47_5 C52_5 C47_51 -3.1(19) . . . . ?
N3_51 C47_5 C52_5 C47_51 -2.8(19) . . . . ?
C53_51 C47_5 C52_5 C47_51 148(2) . . . . ?
C52_51 C47_5 C52_5 C47_51 -23.9(18) . . . . ?
C47_51 C47_5 C52_5 C51_5 -175(2) . . . . ?
C48_51 C47_5 C52_5 C51_5 -9.8(6) . . . . ?
C48_5 C47_5 C52_5 C51_5 0.0 . . . . ?
N3_5 C47_5 C52_5 C51_5 -177.7(4) . . . . ?
N3_51 C47_5 C52_5 C51_5 -177.4(5) . . . . ?
C53_51 C47_5 C52_5 C51_5 -26.6(8) . . . . ?
C52_51 C47_5 C52_5 C51_5 162(2) . . . . ?
C47_51 C47_5 C52_5 C55_5 4(2) . . . . ?
C48_51 C47_5 C52_5 C55_5 169.0(8) . . . . ?
C48_5 C47_5 C52_5 C55_5 178.8(5) . . . . ?
N3_5 C47_5 C52_5 C55_5 1.1(5) . . . . ?
N3_51 C47_5 C52_5 C55_5 1.4(5) . . . . ?
C53_51 C47_5 C52_5 C55_5 152.2(9) . . . . ?
C52_51 C47_5 C52_5 C55_5 -20(2) . . . . ?
C47_51 C47_5 C52_5 C51_51 179(2) . . . . ?
C48_51 C47_5 C52_5 C51_51 -15.8(11) . . . . ?
C48_5 C47_5 C52_5 C51_51 -6.0(9) . . . . ?
N3_5 C47_5 C52_5 C51_51 176.3(9) . . . . ?
N3_51 C47_5 C52_5 C51_51 176.7(10) . . . . ?
C53_51 C47_5 C52_5 C51_51 -32.6(13) . . . . ?
C52_51 C47_5 C52_5 C51_51 156(3) . . . . ?
C47_51 C47_5 C52_5 C48_51 -165(3) . . . . ?
C48_5 C47_5 C52_5 C48_51 9.8(6) . . . . ?
N3_5 C47_5 C52_5 C48_51 -167.9(9) . . . . ?
N3_51 C47_5 C52_5 C48_51 -167.5(9) . . . . ?
C53_51 C47_5 C52_5 C48_51 -16.7(8) . . . . ?
C52_51 C47_5 C52_5 C48_51 171(2) . . . . ?
C48_51 C48_5 C53_5 C53_51 17(2) . . . . ?
C47_5 C48_5 C53_5 C53_51 45.7(12) . . . . ?
C49_5 C48_5 C53_5 C53_51 -135.7(11) . . . . ?
C49_51 C48_5 C53_5 C53_51 -127.1(14) . . . . ?
C54_51 C48_5 C53_5 C53_51 -116.2(16) . . . . ?
C47_51 C48_5 C53_5 C53_51 44.9(12) . . . . ?
C48_51 C48_5 C53_5 C54_51 133(2) . . . . ?
C53_51 C48_5 C53_5 C54_51 116.2(16) . . . . ?
C47_5 C48_5 C53_5 C54_51 161.9(10) . . . . ?
C49_5 C48_5 C53_5 C54_51 -19.5(12) . . . . ?
C49_51 C48_5 C53_5 C54_51 -10.9(15) . . . . ?
C47_51 C48_5 C53_5 C54_51 161.1(11) . . . . ?
C48_51 C48_5 C53_5 C54_5 81(2) . . . . ?
C53_51 C48_5 C53_5 C54_5 64.5(11) . . . . ?
C47_5 C48_5 C53_5 C54_5 110.2(6) . . . . ?
C49_5 C48_5 C53_5 C54_5 -71.1(7) . . . . ?
C49_51 C48_5 C53_5 C54_5 -62.6(11) . . . . ?
C54_51 C48_5 C53_5 C54_5 -51.6(9) . . . . ?
C47_51 C48_5 C53_5 C54_5 109.5(7) . . . . ?
C53_51 C53_5 C54_5 C54_51 125.7(15) . . . . ?
C48_5 C53_5 C54_5 C54_51 86.3(11) . . . . ?
C54_51 C53_5 C54_5 C53_51 -125.7(15) . . . . ?
C48_5 C53_5 C54_5 C53_51 -39.3(9) . . . . ?
C52_51 C52_5 C55_5 C55_51 -17(2) . . . . ?
C47_51 C52_5 C55_5 C55_51 148.1(17) . . . . ?
C51_5 C52_5 C55_5 C55_51 -34.6(17) . . . . ?
C47_5 C52_5 C55_5 C55_51 146.6(15) . . . . ?
C51_51 C52_5 C55_5 C55_51 -30.6(17) . . . . ?
C48_51 C52_5 C55_5 C55_51 158.1(15) . . . . ?
C47_51 C52_5 C55_5 C52_51 165(2) . . . . ?
C51_5 C52_5 C55_5 C52_51 -17.2(16) . . . . ?
C47_5 C52_5 C55_5 C52_51 164.0(17) . . . . ?
C51_51 C52_5 C55_5 C52_51 -13.2(13) . . . . ?
C48_51 C52_5 C55_5 C52_51 175(2) . . . . ?
C52_51 C52_5 C55_5 C56_5 -15.3(16) . . . . ?
C47_51 C52_5 C55_5 C56_5 150.1(9) . . . . ?
C51_5 C52_5 C55_5 C56_5 -32.5(7) . . . . ?
C47_5 C52_5 C55_5 C56_5 148.7(5) . . . . ?
C51_51 C52_5 C55_5 C56_5 -28.5(7) . . . . ?
C48_51 C52_5 C55_5 C56_5 160.1(9) . . . . ?
C52_51 C52_5 C55_5 C47_51 -165(2) . . . . ?
C51_5 C52_5 C55_5 C47_51 177.3(9) . . . . ?
C47_5 C52_5 C55_5 C47_51 -1.5(7) . . . . ?
C51_51 C52_5 C55_5 C47_51 -178.7(10) . . . . ?
C48_51 C52_5 C55_5 C47_51 10.0(6) . . . . ?
C52_51 C55_5 C56_5 C55_51 -180(4) . . . . ?
C52_5 C55_5 C56_5 C55_51 -174(4) . . . . ?
C47_51 C55_5 C56_5 C55_51 -155(4) . . . . ?
C55_51 C55_5 C56_5 C56_51 85(4) . . . . ?
C52_51 C55_5 C56_5 C56_51 -95.3(15) . . . . ?
C52_5 C55_5 C56_5 C56_51 -89.8(15) . . . . ?
C47_51 C55_5 C56_5 C56_51 -70.4(17) . . . . ?
C55_51 C55_5 C56_5 C52_51 180(4) . . . . ?
C52_5 C55_5 C56_5 C52_51 5.5(6) . . . . ?
C47_51 C55_5 C56_5 C52_51 24.9(5) . . . . ?
C48_51 C47_5 C47_51 C52_5 -18(3) . . . . ?
C48_5 C47_5 C47_51 C52_5 -9(3) . . . . ?
N3_5 C47_5 C47_51 C52_5 177.3(16) . . . . ?
N3_51 C47_5 C47_51 C52_5 177(2) . . . . ?
C53_51 C47_5 C47_51 C52_5 -94(4) . . . . ?
C52_51 C47_5 C47_51 C52_5 11.1(8) . . . . ?
C48_5 C47_5 C47_51 C48_51 9.5(7) . . . . ?
C52_5 C47_5 C47_51 C48_51 18(3) . . . . ?
N3_5 C47_5 C47_51 C48_51 -164.7(15) . . . . ?
N3_51 C47_5 C47_51 C48_51 -165.0(12) . . . . ?
C53_51 C47_5 C47_51 C48_51 -76(4) . . . . ?
C52_51 C47_5 C47_51 C48_51 29(3) . . . . ?
C48_51 C47_5 C47_51 C52_51 -29(3) . . . . ?
C48_5 C47_5 C47_51 C52_51 -20(4) . . . . ?
C52_5 C47_5 C47_51 C52_51 -11.1(8) . . . . ?
N3_5 C47_5 C47_51 C52_51 166.2(19) . . . . ?
N3_51 C47_5 C47_51 C52_51 166(2) . . . . ?
C53_51 C47_5 C47_51 C52_51 -106(4) . . . . ?
C48_51 C47_5 C47_51 N3_51 165.0(12) . . . . ?
C48_5 C47_5 C47_51 N3_51 174.4(14) . . . . ?
C52_5 C47_5 C47_51 N3_51 -177(2) . . . . ?
N3_5 C47_5 C47_51 N3_51 0.3(6) . . . . ?
C53_51 C47_5 C47_51 N3_51 89(4) . . . . ?
C52_51 C47_5 C47_51 N3_51 -166(2) . . . . ?
C48_51 C47_5 C47_51 N3_5 164.7(15) . . . . ?
C48_5 C47_5 C47_51 N3_5 174.1(18) . . . . ?
C52_5 C47_5 C47_51 N3_5 -177.3(16) . . . . ?
N3_51 C47_5 C47_51 N3_5 -0.3(6) . . . . ?
C53_51 C47_5 C47_51 N3_5 88(4) . . . . ?
C52_51 C47_5 C47_51 N3_5 -166.2(19) . . . . ?
C48_51 C47_5 C47_51 C48_5 -9.5(7) . . . . ?
C52_5 C47_5 C47_51 C48_5 9(3) . . . . ?
N3_5 C47_5 C47_51 C48_5 -174.1(18) . . . . ?
N3_51 C47_5 C47_51 C48_5 -174.4(14) . . . . ?
C53_51 C47_5 C47_51 C48_5 -86(4) . . . . ?
C52_51 C47_5 C47_51 C48_5 20(4) . . . . ?
C52_51 C52_5 C47_51 C47_5 -164.9(11) . . . . ?
C51_5 C52_5 C47_51 C47_5 7(3) . . . . ?
C55_5 C52_5 C47_51 C47_5 -176.3(17) . . . . ?
C51_51 C52_5 C47_51 C47_5 -1(5) . . . . ?
C48_51 C52_5 C47_51 C47_5 10.2(17) . . . . ?
C52_51 C52_5 C47_51 C48_51 -175.1(17) . . . . ?
C51_5 C52_5 C47_51 C48_51 -2.9(12) . . . . ?
C47_5 C52_5 C47_51 C48_51 -10.2(17) . . . . ?
C55_5 C52_5 C47_51 C48_51 173.6(4) . . . . ?
C51_51 C52_5 C47_51 C48_51 -11(4) . . . . ?
C51_5 C52_5 C47_51 C52_51 172(3) . . . . ?
C47_5 C52_5 C47_51 C52_51 164.9(11) . . . . ?
C55_5 C52_5 C47_51 C52_51 -11.4(18) . . . . ?
C51_51 C52_5 C47_51 C52_51 164(6) . . . . ?
C48_51 C52_5 C47_51 C52_51 175.1(17) . . . . ?
C52_51 C52_5 C47_51 N3_51 10(3) . . . . ?
C51_5 C52_5 C47_51 N3_51 -177.3(7) . . . . ?
C47_5 C52_5 C47_51 N3_51 175(3) . . . . ?
C55_5 C52_5 C47_51 N3_51 -0.9(16) . . . . ?
C51_51 C52_5 C47_51 N3_51 174(3) . . . . ?
C48_51 C52_5 C47_51 N3_51 -174.5(16) . . . . ?
C52_51 C52_5 C47_51 N3_5 6(5) . . . . ?
C51_5 C52_5 C47_51 N3_5 178(3) . . . . ?
C47_5 C52_5 C47_51 N3_5 171(6) . . . . ?
C55_5 C52_5 C47_51 N3_5 -5(4) . . . . ?
C51_51 C52_5 C47_51 N3_5 169.6(19) . . . . ?
C48_51 C52_5 C47_51 N3_5 -179(100) . . . . ?
C52_51 C52_5 C47_51 C55_5 11.4(17) . . . . ?
C51_5 C52_5 C47_51 C55_5 -176.4(12) . . . . ?
C47_5 C52_5 C47_51 C55_5 176.3(17) . . . . ?
C51_51 C52_5 C47_51 C55_5 175(4) . . . . ?
C48_51 C52_5 C47_51 C55_5 -173.6(4) . . . . ?
C52_51 C52_5 C47_51 C48_5 -168.4(16) . . . . ?
C51_5 C52_5 C47_51 C48_5 3.8(15) . . . . ?
C47_5 C52_5 C47_51 C48_5 -3.5(14) . . . . ?
C55_5 C52_5 C47_51 C48_5 -179.8(5) . . . . ?
C51_51 C52_5 C47_51 C48_5 -5(4) . . . . ?
C48_51 C52_5 C47_51 C48_5 6.7(4) . . . . ?
N3_5 N3_51 C47_51 C47_5 -0.7(13) . . . . ?
C3_51 N3_51 C47_51 C47_5 72.0(17) . . . . ?
C1_51 N3_51 C47_51 C47_5 -96.2(12) . . . . ?
C3_5 N3_51 C47_51 C47_5 59.4(13) . . . . ?
C1_5 N3_51 C47_51 C47_5 -65.5(11) . . . . ?
N3_5 N3_51 C47_51 C52_5 -177.2(16) . . . . ?
C3_51 N3_51 C47_51 C52_5 -104.6(18) . . . . ?
C1_51 N3_51 C47_51 C52_5 87.2(16) . . . . ?
C3_5 N3_51 C47_51 C52_5 -117.2(16) . . . . ?
C47_5 N3_51 C47_51 C52_5 -177(2) . . . . ?
C1_5 N3_51 C47_51 C52_5 117.9(15) . . . . ?
N3_5 N3_51 C47_51 C48_51 9.0(13) . . . . ?
C3_51 N3_51 C47_51 C48_51 81.7(14) . . . . ?
C1_51 N3_51 C47_51 C48_51 -86.5(8) . . . . ?
C3_5 N3_51 C47_51 C48_51 69.1(11) . . . . ?
C47_5 N3_51 C47_51 C48_51 9.7(8) . . . . ?
C1_5 N3_51 C47_51 C48_51 -55.8(8) . . . . ?
N3_5 N3_51 C47_51 C52_51 -173.1(10) . . . . ?
C3_51 N3_51 C47_51 C52_51 -100.5(13) . . . . ?
C1_51 N3_51 C47_51 C52_51 91.4(8) . . . . ?
C3_5 N3_51 C47_51 C52_51 -113.1(9) . . . . ?
C47_5 N3_51 C47_51 C52_51 -172.4(12) . . . . ?
C1_5 N3_51 C47_51 C52_51 122.1(6) . . . . ?
C3_51 N3_51 C47_51 N3_5 72.6(16) . . . . ?
C1_51 N3_51 C47_51 N3_5 -95.6(13) . . . . ?
C3_5 N3_51 C47_51 N3_5 60.0(10) . . . . ?
C47_5 N3_51 C47_51 N3_5 0.7(13) . . . . ?
C1_5 N3_51 C47_51 N3_5 -64.8(10) . . . . ?
N3_5 N3_51 C47_51 C55_5 -178.0(11) . . . . ?
C3_51 N3_51 C47_51 C55_5 -105.4(13) . . . . ?
C1_51 N3_51 C47_51 C55_5 86.5(8) . . . . ?
C3_5 N3_51 C47_51 C55_5 -118.0(9) . . . . ?
C47_5 N3_51 C47_51 C55_5 -177.3(12) . . . . ?
C1_5 N3_51 C47_51 C55_5 117.2(6) . . . . ?
N3_5 N3_51 C47_51 C48_5 1.6(12) . . . . ?
C3_51 N3_51 C47_51 C48_5 74.3(14) . . . . ?
C1_51 N3_51 C47_51 C48_5 -93.9(8) . . . . ?
C3_5 N3_51 C47_51 C48_5 61.7(10) . . . . ?
C47_5 N3_51 C47_51 C48_5 2.3(6) . . . . ?
C1_5 N3_51 C47_51 C48_5 -63.2(8) . . . . ?
N3_51 N3_5 C47_51 C47_5 179.3(15) . . . . ?
C3_51 N3_5 C47_51 C47_5 123.8(14) . . . . ?
C3_5 N3_5 C47_51 C47_5 108.5(11) . . . . ?
C1_5 N3_5 C47_51 C47_5 -108.1(10) . . . . ?
C1_51 N3_5 C47_51 C47_5 -130.1(10) . . . . ?
N3_51 N3_5 C47_51 C52_5 7(4) . . . . ?
C3_51 N3_5 C47_51 C52_5 -49(4) . . . . ?
C3_5 N3_5 C47_51 C52_5 -64(4) . . . . ?
C47_5 N3_5 C47_51 C52_5 -172(5) . . . . ?
C1_5 N3_5 C47_51 C52_5 80(4) . . . . ?
C1_51 N3_5 C47_51 C52_5 58(4) . . . . ?
N3_51 N3_5 C47_51 C48_51 -172.1(11) . . . . ?
C3_51 N3_5 C47_51 C48_51 132.4(11) . . . . ?
C3_5 N3_5 C47_51 C48_51 117.1(7) . . . . ?
C47_5 N3_5 C47_51 C48_51 8.6(9) . . . . ?
C1_5 N3_5 C47_51 C48_51 -99.5(5) . . . . ?
C1_51 N3_5 C47_51 C48_51 -121.5(5) . . . . ?
N3_51 N3_5 C47_51 C52_51 10.4(15) . . . . ?
C3_51 N3_5 C47_51 C52_51 -45.0(15) . . . . ?
C3_5 N3_5 C47_51 C52_51 -60.3(11) . . . . ?
C47_5 N3_5 C47_51 C52_51 -168.8(15) . . . . ?
C1_5 N3_5 C47_51 C52_51 83.1(9) . . . . ?
C1_51 N3_5 C47_51 C52_51 61.1(9) . . . . ?
C3_51 N3_5 C47_51 N3_51 -55.4(13) . . . . ?
C3_5 N3_5 C47_51 N3_51 -70.7(12) . . . . ?
C47_5 N3_5 C47_51 N3_51 -179.3(15) . . . . ?
C1_5 N3_5 C47_51 N3_51 72.7(11) . . . . ?
C1_51 N3_5 C47_51 N3_51 50.7(10) . . . . ?
N3_51 N3_5 C47_51 C55_5 2.2(12) . . . . ?
C3_51 N3_5 C47_51 C55_5 -53.3(13) . . . . ?
C3_5 N3_5 C47_51 C55_5 -68.6(8) . . . . ?
C47_5 N3_5 C47_51 C55_5 -177.1(13) . . . . ?
C1_5 N3_5 C47_51 C55_5 74.8(6) . . . . ?
C1_51 N3_5 C47_51 C55_5 52.8(7) . . . . ?
N3_51 N3_5 C47_51 C48_5 -178.5(11) . . . . ?
C3_51 N3_5 C47_51 C48_5 126.1(11) . . . . ?
C3_5 N3_5 C47_51 C48_5 110.8(7) . . . . ?
C47_5 N3_5 C47_51 C48_5 2.3(7) . . . . ?
C1_5 N3_5 C47_51 C48_5 -105.8(5) . . . . ?
C1_51 N3_5 C47_51 C48_5 -127.8(5) . . . . ?
C55_51 C55_5 C47_51 C52_5 -55(3) . . . . ?
C52_51 C55_5 C47_51 C52_5 -7.0(11) . . . . ?
C56_5 C55_5 C47_51 C52_5 -41.5(12) . . . . ?
C55_51 C55_5 C47_51 C48_51 -70(3) . . . . ?
C52_51 C55_5 C47_51 C48_51 -21.1(15) . . . . ?
C52_5 C55_5 C47_51 C48_51 -14.1(8) . . . . ?
C56_5 C55_5 C47_51 C48_51 -55.6(15) . . . . ?
C55_51 C55_5 C47_51 C52_51 -48(2) . . . . ?
C52_5 C55_5 C47_51 C52_51 7.0(11) . . . . ?
C56_5 C55_5 C47_51 C52_51 -34.5(7) . . . . ?
C55_51 C55_5 C47_51 N3_51 124(3) . . . . ?
C52_51 C55_5 C47_51 N3_51 172.4(7) . . . . ?
C52_5 C55_5 C47_51 N3_51 179.4(10) . . . . ?
C56_5 C55_5 C47_51 N3_51 137.9(9) . . . . ?
C55_51 C55_5 C47_51 N3_5 123(3) . . . . ?
C52_51 C55_5 C47_51 N3_5 171.5(6) . . . . ?
C52_5 C55_5 C47_51 N3_5 178.5(11) . . . . ?
C56_5 C55_5 C47_51 N3_5 137.0(8) . . . . ?
C55_51 C55_5 C47_51 C48_5 -55(4) . . . . ?
C52_51 C55_5 C47_51 C48_5 -6(2) . . . . ?
C52_5 C55_5 C47_51 C48_5 0.7(16) . . . . ?
C56_5 C55_5 C47_51 C48_5 -41(3) . . . . ?
C53_51 C48_5 C48_51 C47_5 55.4(19) . . . . ?
C49_5 C48_5 C48_51 C47_5 -159.8(12) . . . . ?
C53_5 C48_5 C48_51 C47_5 45(3) . . . . ?
C49_51 C48_5 C48_51 C47_5 -159.9(14) . . . . ?
C54_51 C48_5 C48_51 C47_5 117(3) . . . . ?
C47_51 C48_5 C48_51 C47_5 -7.8(6) . . . . ?
C53_51 C48_5 C48_51 C47_51 63.2(19) . . . . ?
C47_5 C48_5 C48_51 C47_51 7.8(6) . . . . ?
C49_5 C48_5 C48_51 C47_51 -152.0(14) . . . . ?
C53_5 C48_5 C48_51 C47_51 53(3) . . . . ?
C49_51 C48_5 C48_51 C47_51 -152.1(14) . . . . ?
C54_51 C48_5 C48_51 C47_51 125(2) . . . . ?
C53_51 C48_5 C48_51 C49_51 -144.7(10) . . . . ?
C47_5 C48_5 C48_51 C49_51 159.9(13) . . . . ?
C49_5 C48_5 C48_51 C49_51 0.1(4) . . . . ?
C53_5 C48_5 C48_51 C49_51 -155(2) . . . . ?
C54_51 C48_5 C48_51 C49_51 -83(3) . . . . ?
C47_51 C48_5 C48_51 C49_51 152.1(14) . . . . ?
C53_51 C48_5 C48_51 C49_5 -144.8(10) . . . . ?
C47_5 C48_5 C48_51 C49_5 159.8(12) . . . . ?
C53_5 C48_5 C48_51 C49_5 -155(2) . . . . ?
C49_51 C48_5 C48_51 C49_5 -0.1(4) . . . . ?
C54_51 C48_5 C48_51 C49_5 -83(3) . . . . ?
C47_51 C48_5 C48_51 C49_5 152.0(14) . . . . ?
C47_5 C48_5 C48_51 C53_51 -55.4(19) . . . . ?
C49_5 C48_5 C48_51 C53_51 144.8(10) . . . . ?
C53_5 C48_5 C48_51 C53_51 -10.6(16) . . . . ?
C49_51 C48_5 C48_51 C53_51 144.7(10) . . . . ?
C54_51 C48_5 C48_51 C53_51 62(3) . . . . ?
C47_51 C48_5 C48_51 C53_51 -63(2) . . . . ?
C53_51 C48_5 C48_51 C52_5 112(3) . . . . ?
C47_5 C48_5 C48_51 C52_5 57(3) . . . . ?
C49_5 C48_5 C48_51 C52_5 -103(4) . . . . ?
C53_5 C48_5 C48_51 C52_5 101(4) . . . . ?
C49_51 C48_5 C48_51 C52_5 -103(4) . . . . ?
C54_51 C48_5 C48_51 C52_5 173.7(16) . . . . ?
C47_51 C48_5 C48_51 C52_5 49(3) . . . . ?
C47_51 C47_5 C48_51 C48_5 167.8(9) . . . . ?
C52_5 C47_5 C48_51 C48_5 159.7(12) . . . . ?
N3_5 C47_5 C48_51 C48_5 -37(2) . . . . ?
N3_51 C47_5 C48_51 C48_5 -69(3) . . . . ?
C53_51 C47_5 C48_51 C48_5 -30.2(12) . . . . ?
C52_51 C47_5 C48_51 C48_5 158.3(12) . . . . ?
C48_5 C47_5 C48_51 C47_51 -167.8(9) . . . . ?
C52_5 C47_5 C48_51 C47_51 -8.1(14) . . . . ?
N3_5 C47_5 C48_51 C47_51 155(2) . . . . ?
N3_51 C47_5 C48_51 C47_51 124(3) . . . . ?
C53_51 C47_5 C48_51 C47_51 161.9(13) . . . . ?
C52_51 C47_5 C48_51 C47_51 -9.5(11) . . . . ?
C47_51 C47_5 C48_51 C49_51 22(2) . . . . ?
C48_5 C47_5 C48_51 C49_51 -146(2) . . . . ?
C52_5 C47_5 C48_51 C49_51 13.8(12) . . . . ?
N3_5 C47_5 C48_51 C49_51 177.1(5) . . . . ?
N3_51 C47_5 C48_51 C49_51 145.4(19) . . . . ?
C53_51 C47_5 C48_51 C49_51 -176.2(14) . . . . ?
C52_51 C47_5 C48_51 C49_51 12.4(14) . . . . ?
C47_51 C47_5 C48_51 C49_5 65(3) . . . . ?
C48_5 C47_5 C48_51 C49_5 -103(3) . . . . ?
C52_5 C47_5 C48_51 C49_5 57(2) . . . . ?
N3_5 C47_5 C48_51 C49_5 -139.5(18) . . . . ?
N3_51 C47_5 C48_51 C49_5 -171.2(14) . . . . ?
C53_51 C47_5 C48_51 C49_5 -133(3) . . . . ?
C52_51 C47_5 C48_51 C49_5 56(2) . . . . ?
C47_51 C47_5 C48_51 C53_51 -161.9(13) . . . . ?
C48_5 C47_5 C48_51 C53_51 30.2(12) . . . . ?
C52_5 C47_5 C48_51 C53_51 -170.0(5) . . . . ?
N3_5 C47_5 C48_51 C53_51 -6.7(13) . . . . ?
N3_51 C47_5 C48_51 C53_51 -38(3) . . . . ?
C52_51 C47_5 C48_51 C53_51 -171.4(6) . . . . ?
C47_51 C47_5 C48_51 C52_5 8.1(14) . . . . ?
C48_5 C47_5 C48_51 C52_5 -159.7(12) . . . . ?
N3_5 C47_5 C48_51 C52_5 163.3(11) . . . . ?
N3_51 C47_5 C48_51 C52_5 132(3) . . . . ?
C53_51 C47_5 C48_51 C52_5 170.0(5) . . . . ?
C52_51 C47_5 C48_51 C52_5 -1.4(4) . . . . ?
C47_5 C47_51 C48_51 C48_5 -17.3(13) . . . . ?
C52_5 C47_51 C48_51 C48_5 149.4(19) . . . . ?
C52_51 C47_51 C48_51 C48_5 147.4(17) . . . . ?
N3_51 C47_51 C48_51 C48_5 -34.7(16) . . . . ?
N3_5 C47_51 C48_51 C48_5 -30.9(15) . . . . ?
C55_5 C47_51 C48_51 C48_5 160.9(19) . . . . ?
C52_5 C47_51 C48_51 C47_5 167(2) . . . . ?
C52_51 C47_51 C48_51 C47_5 164.7(17) . . . . ?
N3_51 C47_51 C48_51 C47_5 -17.4(14) . . . . ?
N3_5 C47_51 C48_51 C47_5 -13.6(13) . . . . ?
C55_5 C47_51 C48_51 C47_5 178(2) . . . . ?
C48_5 C47_51 C48_51 C47_5 17.3(13) . . . . ?
C47_5 C47_51 C48_51 C49_51 -164.7(17) . . . . ?
C52_5 C47_51 C48_51 C49_51 2.0(7) . . . . ?
C52_51 C47_51 C48_51 C49_51 0.0 . . . . ?
N3_51 C47_51 C48_51 C49_51 177.9(7) . . . . ?
N3_5 C47_51 C48_51 C49_51 -178.3(5) . . . . ?
C55_5 C47_51 C48_51 C49_51 13.5(10) . . . . ?
C48_5 C47_51 C48_51 C49_51 -147.4(17) . . . . ?
C47_5 C47_51 C48_51 C49_5 -150(2) . . . . ?
C52_5 C47_51 C48_51 C49_5 17.1(12) . . . . ?
C52_51 C47_51 C48_51 C49_5 15.2(8) . . . . ?
N3_51 C47_51 C48_51 C49_5 -167.0(10) . . . . ?
N3_5 C47_51 C48_51 C49_5 -163.1(10) . . . . ?
C55_5 C47_51 C48_51 C49_5 28.7(15) . . . . ?
C48_5 C47_51 C48_51 C49_5 -132(2) . . . . ?
C47_5 C47_51 C48_51 C53_51 20.3(15) . . . . ?
C52_5 C47_51 C48_51 C53_51 -173.0(10) . . . . ?
C52_51 C47_51 C48_51 C53_51 -175.0(7) . . . . ?
N3_51 C47_51 C48_51 C53_51 2.9(8) . . . . ?
N3_5 C47_51 C48_51 C53_51 6.7(6) . . . . ?
C55_5 C47_51 C48_51 C53_51 -161.5(11) . . . . ?
C48_5 C47_51 C48_51 C53_51 37.6(14) . . . . ?
C47_5 C47_51 C48_51 C52_5 -167(2) . . . . ?
C52_51 C47_51 C48_51 C52_5 -2.0(7) . . . . ?
N3_51 C47_51 C48_51 C52_5 175.9(12) . . . . ?
N3_5 C47_51 C48_51 C52_5 179.7(10) . . . . ?
C55_5 C47_51 C48_51 C52_5 11.5(7) . . . . ?
C48_5 C47_51 C48_51 C52_5 -149.4(19) . . . . ?
C49_51 C49_5 C48_51 C48_5 179.8(8) . . . . ?
C50_5 C49_5 C48_51 C48_5 -168.4(7) . . . . ?
C50_51 C49_5 C48_51 C48_5 -168.5(8) . . . . ?
C49_51 C49_5 C48_51 C47_5 -69(3) . . . . ?
C50_5 C49_5 C48_51 C47_5 -57(2) . . . . ?
C48_5 C49_5 C48_51 C47_5 112(3) . . . . ?
C50_51 C49_5 C48_51 C47_5 -57(2) . . . . ?
C49_51 C49_5 C48_51 C47_51 -30.1(17) . . . . ?
C50_5 C49_5 C48_51 C47_51 -18.3(9) . . . . ?
C48_5 C49_5 C48_51 C47_51 150.1(16) . . . . ?
C50_51 C49_5 C48_51 C47_51 -18.4(10) . . . . ?
C50_5 C49_5 C48_51 C49_51 11.8(9) . . . . ?
C48_5 C49_5 C48_51 C49_51 -179.8(8) . . . . ?
C50_51 C49_5 C48_51 C49_51 11.7(7) . . . . ?
C49_51 C49_5 C48_51 C53_51 159.0(9) . . . . ?
C50_5 C49_5 C48_51 C53_51 170.8(5) . . . . ?
C48_5 C49_5 C48_51 C53_51 -20.8(7) . . . . ?
C50_51 C49_5 C48_51 C53_51 170.7(6) . . . . ?
C49_51 C49_5 C48_51 C52_5 -21.0(13) . . . . ?
C50_5 C49_5 C48_51 C52_5 -9.2(6) . . . . ?
C48_5 C49_5 C48_51 C52_5 159.2(13) . . . . ?
C50_51 C49_5 C48_51 C52_5 -9.3(7) . . . . ?
C47_51 C52_5 C48_51 C48_5 -75(4) . . . . ?
C51_5 C52_5 C48_51 C48_5 103(4) . . . . ?
C47_5 C52_5 C48_51 C48_5 -68(4) . . . . ?
C55_5 C52_5 C48_51 C48_5 -87(4) . . . . ?
C51_51 C52_5 C48_51 C48_5 102(4) . . . . ?
C47_51 C52_5 C48_51 C47_5 -6.7(11) . . . . ?
C51_5 C52_5 C48_51 C47_5 171.5(5) . . . . ?
C55_5 C52_5 C48_51 C47_5 -19.4(13) . . . . ?
C51_51 C52_5 C48_51 C47_5 170.0(7) . . . . ?
C51_5 C52_5 C48_51 C47_51 178.2(8) . . . . ?
C47_5 C52_5 C48_51 C47_51 6.7(11) . . . . ?
C55_5 C52_5 C48_51 C47_51 -12.7(7) . . . . ?
C51_51 C52_5 C48_51 C47_51 176.7(11) . . . . ?
C47_51 C52_5 C48_51 C49_51 -178.3(6) . . . . ?
C51_5 C52_5 C48_51 C49_51 -0.1(4) . . . . ?
C47_5 C52_5 C48_51 C49_51 -171.6(7) . . . . ?
C55_5 C52_5 C48_51 C49_51 169.0(9) . . . . ?
C51_51 C52_5 C48_51 C49_51 -1.6(5) . . . . ?
C47_51 C52_5 C48_51 C49_5 -169.0(8) . . . . ?
C51_5 C52_5 C48_51 C49_5 9.2(6) . . . . ?
C47_5 C52_5 C48_51 C49_5 -162.3(11) . . . . ?
C55_5 C52_5 C48_51 C49_5 178.3(8) . . . . ?
C51_51 C52_5 C48_51 C49_5 7.7(8) . . . . ?
C47_51 C52_5 C48_51 C53_51 11.0(16) . . . . ?
C51_5 C52_5 C48_51 C53_51 -170.8(11) . . . . ?
C47_5 C52_5 C48_51 C53_51 17.7(9) . . . . ?
C55_5 C52_5 C48_51 C53_51 -1.6(18) . . . . ?
C51_51 C52_5 C48_51 C53_51 -172.3(11) . . . . ?
C48_5 C49_5 C49_51 C50_5 155.8(15) . . . . ?
C48_51 C49_5 C49_51 C50_5 155.7(17) . . . . ?
C50_51 C49_5 C49_51 C50_5 8.5(7) . . . . ?
C50_5 C49_5 C49_51 C50_51 -8.5(7) . . . . ?
C48_5 C49_5 C49_51 C50_51 147.3(15) . . . . ?
C48_51 C49_5 C49_51 C50_51 147.2(16) . . . . ?
C50_5 C49_5 C49_51 C48_51 -155.7(17) . . . . ?
C48_5 C49_5 C49_51 C48_51 0.1(4) . . . . ?
C50_51 C49_5 C49_51 C48_51 -147.2(16) . . . . ?
C50_5 C49_5 C49_51 C48_5 -155.8(15) . . . . ?
C48_51 C49_5 C49_51 C48_5 -0.1(4) . . . . ?
C50_51 C49_5 C49_51 C48_5 -147.3(15) . . . . ?
C50_5 C49_5 C49_51 C51_5 -79(4) . . . . ?
C48_5 C49_5 C49_51 C51_5 77(4) . . . . ?
C48_51 C49_5 C49_51 C51_5 77(4) . . . . ?
C50_51 C49_5 C49_51 C51_5 -70(4) . . . . ?
C50_51 C50_5 C49_51 C49_5 -167.2(10) . . . . ?
C51_5 C50_5 C49_51 C49_5 -155.5(15) . . . . ?
C51_51 C50_5 C49_51 C49_5 -154.7(13) . . . . ?
C49_5 C50_5 C49_51 C50_51 167.2(10) . . . . ?
C51_5 C50_5 C49_51 C50_51 11.7(19) . . . . ?
C51_51 C50_5 C49_51 C50_51 12.5(15) . . . . ?
C50_51 C50_5 C49_51 C48_51 -26(3) . . . . ?
C49_5 C50_5 C49_51 C48_51 141(3) . . . . ?
C51_5 C50_5 C49_51 C48_51 -14.7(13) . . . . ?
C51_51 C50_5 C49_51 C48_51 -13.9(16) . . . . ?
C50_51 C50_5 C49_51 C48_5 -62(4) . . . . ?
C49_5 C50_5 C49_51 C48_5 106(4) . . . . ?
C51_5 C50_5 C49_51 C48_5 -50(2) . . . . ?
C51_51 C50_5 C49_51 C48_5 -49(3) . . . . ?
C50_51 C50_5 C49_51 C51_5 -11.7(18) . . . . ?
C49_5 C50_5 C49_51 C51_5 155.5(15) . . . . ?
C51_51 C50_5 C49_51 C51_5 0.8(5) . . . . ?
C48_5 C48_51 C49_51 C49_5 -0.2(7) . . . . ?
C47_5 C48_51 C49_51 C49_5 150.4(17) . . . . ?
C47_51 C48_51 C49_51 C49_5 160.3(11) . . . . ?
C53_51 C48_51 C49_51 C49_5 -25.0(11) . . . . ?
C52_5 C48_51 C49_51 C49_5 161.3(11) . . . . ?
C48_5 C48_51 C49_51 C50_5 -149.9(18) . . . . ?
C47_5 C48_51 C49_51 C50_5 0.7(18) . . . . ?
C47_51 C48_51 C49_51 C50_5 10.6(12) . . . . ?
C49_5 C48_51 C49_51 C50_5 -150(2) . . . . ?
C53_51 C48_51 C49_51 C50_5 -174.7(14) . . . . ?
C52_5 C48_51 C49_51 C50_5 11.6(13) . . . . ?
C48_5 C48_51 C49_51 C50_51 -160.5(11) . . . . ?
C47_5 C48_51 C49_51 C50_51 -9.9(11) . . . . ?
C47_51 C48_51 C49_51 C50_51 0.0 . . . . ?
C49_5 C48_51 C49_51 C50_51 -160.3(11) . . . . ?
C53_51 C48_51 C49_51 C50_51 174.7(7) . . . . ?
C52_5 C48_51 C49_51 C50_51 0.9(3) . . . . ?
C47_5 C48_51 C49_51 C48_5 151(2) . . . . ?
C47_51 C48_51 C49_51 C48_5 160.5(11) . . . . ?
C49_5 C48_51 C49_51 C48_5 0.2(8) . . . . ?
C53_51 C48_51 C49_51 C48_5 -24.8(8) . . . . ?
C52_5 C48_51 C49_51 C48_5 161.5(12) . . . . ?
C48_5 C48_51 C49_51 C51_5 -161.4(11) . . . . ?
C47_5 C48_51 C49_51 C51_5 -10.7(11) . . . . ?
C47_51 C48_51 C49_51 C51_5 -0.8(4) . . . . ?
C49_5 C48_51 C49_51 C51_5 -161.2(13) . . . . ?
C53_51 C48_51 C49_51 C51_5 173.8(7) . . . . ?
C52_5 C48_51 C49_51 C51_5 0.1(3) . . . . ?
C48_51 C48_5 C49_51 C49_5 179.8(9) . . . . ?
C53_51 C48_5 C49_51 C49_5 -79.5(18) . . . . ?
C47_5 C48_5 C49_51 C49_5 168.2(8) . . . . ?
C53_5 C48_5 C49_51 C49_5 -17.9(16) . . . . ?
C54_51 C48_5 C49_51 C49_5 -23.5(13) . . . . ?
C47_51 C48_5 C49_51 C49_5 168.0(9) . . . . ?
C48_51 C48_5 C49_51 C50_5 61(3) . . . . ?
C53_51 C48_5 C49_51 C50_5 162(2) . . . . ?
C47_5 C48_5 C49_51 C50_5 49(2) . . . . ?
C49_5 C48_5 C49_51 C50_5 -119(3) . . . . ?
C53_5 C48_5 C49_51 C50_5 -136.8(19) . . . . ?
C54_51 C48_5 C49_51 C50_5 -142(2) . . . . ?
C47_51 C48_5 C49_51 C50_5 49(2) . . . . ?
C48_51 C48_5 C49_51 C50_51 28.9(16) . . . . ?
C53_51 C48_5 C49_51 C50_51 129.7(13) . . . . ?
C47_5 C48_5 C49_51 C50_51 17.4(9) . . . . ?
C49_5 C48_5 C49_51 C50_51 -150.9(16) . . . . ?
C53_5 C48_5 C49_51 C50_51 -168.7(6) . . . . ?
C54_51 C48_5 C49_51 C50_51 -174.3(7) . . . . ?
C47_51 C48_5 C49_51 C50_51 17.1(9) . . . . ?
C53_51 C48_5 C49_51 C48_51 100.7(18) . . . . ?
C47_5 C48_5 C49_51 C48_51 -11.6(8) . . . . ?
C49_5 C48_5 C49_51 C48_51 -179.8(9) . . . . ?
C53_5 C48_5 C49_51 C48_51 162.4(16) . . . . ?
C54_51 C48_5 C49_51 C48_51 156.8(12) . . . . ?
C47_51 C48_5 C49_51 C48_51 -11.8(6) . . . . ?
C48_51 C48_5 C49_51 C51_5 20.3(12) . . . . ?
C53_51 C48_5 C49_51 C51_5 121.0(13) . . . . ?
C47_5 C48_5 C49_51 C51_5 8.7(6) . . . . ?
C49_5 C48_5 C49_51 C51_5 -159.5(14) . . . . ?
C53_5 C48_5 C49_51 C51_5 -177.3(6) . . . . ?
C54_51 C48_5 C49_51 C51_5 177.1(6) . . . . ?
C47_51 C48_5 C49_51 C51_5 8.5(6) . . . . ?
C50_51 C51_5 C49_51 C49_5 102(4) . . . . ?
C52_5 C51_5 C49_51 C49_5 -77(4) . . . . ?
C50_5 C51_5 C49_51 C49_5 94(4) . . . . ?
C52_51 C51_5 C49_51 C49_5 -75(4) . . . . ?
C50_51 C51_5 C49_51 C50_5 8.1(13) . . . . ?
C52_5 C51_5 C49_51 C50_5 -170.6(6) . . . . ?
C52_51 C51_5 C49_51 C50_5 -169.0(8) . . . . ?
C52_5 C51_5 C49_51 C50_51 -178.7(8) . . . . ?
C50_5 C51_5 C49_51 C50_51 -8.1(13) . . . . ?
C52_51 C51_5 C49_51 C50_51 -177.1(12) . . . . ?
C50_51 C51_5 C49_51 C48_51 178.6(6) . . . . ?
C52_5 C51_5 C49_51 C48_51 -0.1(4) . . . . ?
C50_5 C51_5 C49_51 C48_51 170.5(9) . . . . ?
C52_51 C51_5 C49_51 C48_51 1.5(6) . . . . ?
C50_51 C51_5 C49_51 C48_5 170.0(7) . . . . ?
C52_5 C51_5 C49_51 C48_5 -8.7(6) . . . . ?
C50_5 C51_5 C49_51 C48_5 161.9(12) . . . . ?
C52_51 C51_5 C49_51 C48_5 -7.1(9) . . . . ?
C49_51 C50_5 C50_51 C51_5 21(3) . . . . ?
C49_5 C50_5 C50_51 C51_5 10(4) . . . . ?
C51_51 C50_5 C50_51 C51_5 -9.4(7) . . . . ?
C49_5 C50_5 C50_51 C49_51 -11.0(9) . . . . ?
C51_5 C50_5 C50_51 C49_51 -21(3) . . . . ?
C51_51 C50_5 C50_51 C49_51 -31(4) . . . . ?
C49_51 C50_5 C50_51 C51_51 31(4) . . . . ?
C49_5 C50_5 C50_51 C51_51 20(4) . . . . ?
C51_5 C50_5 C50_51 C51_51 9.4(7) . . . . ?
C49_51 C50_5 C50_51 C49_5 11.0(9) . . . . ?
C51_5 C50_5 C50_51 C49_5 -10(4) . . . . ?
C51_51 C50_5 C50_51 C49_5 -20(4) . . . . ?
C51_51 C51_5 C50_51 C50_5 166.4(10) . . . . ?
C52_5 C51_5 C50_51 C50_5 -8(3) . . . . ?
C52_51 C51_5 C50_51 C50_5 3(7) . . . . ?
C49_51 C51_5 C50_51 C50_5 -10.0(16) . . . . ?
C51_51 C51_5 C50_51 C49_51 176.4(15) . . . . ?
C52_5 C51_5 C50_51 C49_51 2.1(14) . . . . ?
C50_5 C51_5 C50_51 C49_51 10.0(16) . . . . ?
C52_51 C51_5 C50_51 C49_51 13(6) . . . . ?
C52_5 C51_5 C50_51 C51_51 -174(3) . . . . ?
C50_5 C51_5 C50_51 C51_51 -166.4(10) . . . . ?
C52_51 C51_5 C50_51 C51_51 -163(7) . . . . ?
C49_51 C51_5 C50_51 C51_51 -176.4(15) . . . . ?
C51_51 C51_5 C50_51 C49_5 169.8(14) . . . . ?
C52_5 C51_5 C50_51 C49_5 -4.5(17) . . . . ?
C50_5 C51_5 C50_51 C49_5 3.4(13) . . . . ?
C52_51 C51_5 C50_51 C49_5 7(6) . . . . ?
C49_51 C51_5 C50_51 C49_5 -6.6(4) . . . . ?
C49_5 C49_51 C50_51 C50_5 19.2(15) . . . . ?
C48_51 C49_51 C50_51 C50_5 160(2) . . . . ?
C48_5 C49_51 C50_51 C50_5 147(3) . . . . ?
C51_5 C49_51 C50_51 C50_5 162(3) . . . . ?
C49_5 C49_51 C50_51 C51_5 -143(2) . . . . ?
C50_5 C49_51 C50_51 C51_5 -162(3) . . . . ?
C48_51 C49_51 C50_51 C51_5 -1.6(7) . . . . ?
C48_5 C49_51 C50_51 C51_5 -15.5(11) . . . . ?
C49_5 C49_51 C50_51 C51_51 -141(2) . . . . ?
C50_5 C49_51 C50_51 C51_51 -160(2) . . . . ?
C48_51 C49_51 C50_51 C51_51 0.0 . . . . ?
C48_5 C49_51 C50_51 C51_51 -13.9(7) . . . . ?
C51_5 C49_51 C50_51 C51_51 1.6(7) . . . . ?
C50_5 C49_51 C50_51 C49_5 -19.2(15) . . . . ?
C48_51 C49_51 C50_51 C49_5 141(2) . . . . ?
C48_5 C49_51 C50_51 C49_5 127(2) . . . . ?
C51_5 C49_51 C50_51 C49_5 143(2) . . . . ?
C50_51 C51_5 C51_51 C52_51 -176.4(15) . . . . ?
C52_5 C51_5 C51_51 C52_51 0.1(4) . . . . ?
C50_5 C51_5 C51_51 C52_51 -166.9(17) . . . . ?
C52_5 C51_5 C51_51 C50_51 176.6(17) . . . . ?
C50_5 C51_5 C51_51 C50_51 9.6(7) . . . . ?
C52_51 C51_5 C51_51 C50_51 176.4(15) . . . . ?
C50_51 C51_5 C51_51 C52_5 -176.6(17) . . . . ?
C50_5 C51_5 C51_51 C52_5 -167.0(18) . . . . ?
C52_51 C51_5 C51_51 C52_5 -0.1(4) . . . . ?
C50_51 C51_5 C51_51 C50_5 -9.6(7) . . . . ?
C52_5 C51_5 C51_51 C50_5 167.0(18) . . . . ?
C52_51 C51_5 C51_51 C50_5 166.9(17) . . . . ?
C50_5 C50_51 C51_51 C51_5 -20.3(15) . . . . ?
C49_51 C50_51 C51_51 C51_5 -4.1(17) . . . . ?
C49_5 C50_51 C51_51 C51_5 -12.5(17) . . . . ?
C50_5 C50_51 C51_51 C52_51 -16(2) . . . . ?
C51_5 C50_51 C51_51 C52_51 4.1(17) . . . . ?
C49_51 C50_51 C51_51 C52_51 0.0 . . . . ?
C49_5 C50_51 C51_51 C52_51 -8.4(5) . . . . ?
C50_5 C50_51 C51_51 C52_5 -17(2) . . . . ?
C51_5 C50_51 C51_51 C52_5 3.0(15) . . . . ?
C49_51 C50_51 C51_51 C52_5 -1.1(4) . . . . ?
C49_5 C50_51 C51_51 C52_5 -9.5(7) . . . . ?
C51_5 C50_51 C51_51 C50_5 20.3(15) . . . . ?
C49_51 C50_51 C51_51 C50_5 16.2(19) . . . . ?
C49_5 C50_51 C51_51 C50_5 7.8(16) . . . . ?
C52_51 C52_5 C51_51 C51_5 179.7(9) . . . . ?
C47_51 C52_5 C51_51 C51_5 13(4) . . . . ?
C47_5 C52_5 C51_51 C51_5 12.4(18) . . . . ?
C55_5 C52_5 C51_51 C51_5 -171.8(9) . . . . ?
C48_51 C52_5 C51_51 C51_5 3.5(13) . . . . ?
C47_51 C52_5 C51_51 C52_51 -166(5) . . . . ?
C51_5 C52_5 C51_51 C52_51 -179.7(9) . . . . ?
C47_5 C52_5 C51_51 C52_51 -167.2(16) . . . . ?
C55_5 C52_5 C51_51 C52_51 8.6(8) . . . . ?
C48_51 C52_5 C51_51 C52_51 -176.2(13) . . . . ?
C52_51 C52_5 C51_51 C50_51 177.8(8) . . . . ?
C47_51 C52_5 C51_51 C50_51 11(4) . . . . ?
C51_5 C52_5 C51_51 C50_51 -1.9(9) . . . . ?
C47_5 C52_5 C51_51 C50_51 10.6(9) . . . . ?
C55_5 C52_5 C51_51 C50_51 -173.6(4) . . . . ?
C48_51 C52_5 C51_51 C50_51 1.6(5) . . . . ?
C52_51 C52_5 C51_51 C50_5 174.6(9) . . . . ?
C47_51 C52_5 C51_51 C50_5 8(4) . . . . ?
C51_5 C52_5 C51_51 C50_5 -5.1(7) . . . . ?
C47_5 C52_5 C51_51 C50_5 7.3(10) . . . . ?
C55_5 C52_5 C51_51 C50_5 -176.9(4) . . . . ?
C48_51 C52_5 C51_51 C50_5 -1.6(6) . . . . ?
C47_51 C52_5 C52_51 C55_5 -20(3) . . . . ?
C51_5 C52_5 C52_51 C55_5 165.3(13) . . . . ?
C47_5 C52_5 C52_51 C55_5 -31(3) . . . . ?
C51_51 C52_5 C52_51 C55_5 165.1(14) . . . . ?
C47_51 C52_5 C52_51 C51_51 175.1(17) . . . . ?
C51_5 C52_5 C52_51 C51_51 0.1(4) . . . . ?
C47_5 C52_5 C52_51 C51_51 164(2) . . . . ?
C55_5 C52_5 C52_51 C51_51 -165.1(14) . . . . ?
C51_5 C52_5 C52_51 C47_51 -175.0(18) . . . . ?
C47_5 C52_5 C52_51 C47_51 -11.0(8) . . . . ?
C55_5 C52_5 C52_51 C47_51 20(3) . . . . ?
C51_51 C52_5 C52_51 C47_51 -175.1(17) . . . . ?
C47_51 C52_5 C52_51 C55_51 -6(4) . . . . ?
C51_5 C52_5 C52_51 C55_51 179(2) . . . . ?
C47_5 C52_5 C52_51 C55_51 -17(4) . . . . ?
C55_5 C52_5 C52_51 C55_51 13.6(16) . . . . ?
C51_51 C52_5 C52_51 C55_51 179(3) . . . . ?
C47_51 C52_5 C52_51 C51_5 175.0(18) . . . . ?
C47_5 C52_5 C52_51 C51_5 164(2) . . . . ?
C55_5 C52_5 C52_51 C51_5 -165.3(13) . . . . ?
C51_51 C52_5 C52_51 C51_5 -0.1(4) . . . . ?
C47_51 C52_5 C52_51 C56_5 49(7) . . . . ?
C51_5 C52_5 C52_51 C56_5 -126(6) . . . . ?
C47_5 C52_5 C52_51 C56_5 38(8) . . . . ?
C55_5 C52_5 C52_51 C56_5 68(6) . . . . ?
C51_51 C52_5 C52_51 C56_5 -127(6) . . . . ?
C47_51 C52_5 C52_51 C47_5 11.0(8) . . . . ?
C51_5 C52_5 C52_51 C47_5 -164(2) . . . . ?
C55_5 C52_5 C52_51 C47_5 31(3) . . . . ?
C51_51 C52_5 C52_51 C47_5 -164(2) . . . . ?
C55_51 C55_5 C52_51 C52_5 166.0(16) . . . . ?
C56_5 C55_5 C52_51 C52_5 166.0(14) . . . . ?
C47_51 C55_5 C52_51 C52_5 8.9(14) . . . . ?
C55_51 C55_5 C52_51 C51_51 -37.9(19) . . . . ?
C52_5 C55_5 C52_51 C51_51 156(2) . . . . ?
C56_5 C55_5 C52_51 C51_51 -37.8(11) . . . . ?
C47_51 C55_5 C52_51 C51_51 165.1(10) . . . . ?
C55_51 C55_5 C52_51 C47_51 157.1(12) . . . . ?
C52_5 C55_5 C52_51 C47_51 -8.9(14) . . . . ?
C56_5 C55_5 C52_51 C47_51 157.1(5) . . . . ?
C52_5 C55_5 C52_51 C55_51 -166.0(16) . . . . ?
C56_5 C55_5 C52_51 C55_51 0.0(12) . . . . ?
C47_51 C55_5 C52_51 C55_51 -157.1(12) . . . . ?
C55_51 C55_5 C52_51 C51_5 -68(4) . . . . ?
C52_5 C55_5 C52_51 C51_5 126(4) . . . . ?
C56_5 C55_5 C52_51 C51_5 -68(3) . . . . ?
C47_51 C55_5 C52_51 C51_5 135(3) . . . . ?
C55_51 C55_5 C52_51 C56_5 0.0(12) . . . . ?
C52_5 C55_5 C52_51 C56_5 -166.0(14) . . . . ?
C47_51 C55_5 C52_51 C56_5 -157.1(5) . . . . ?
C55_51 C55_5 C52_51 C47_5 155.9(12) . . . . ?
C52_5 C55_5 C52_51 C47_5 -10.1(11) . . . . ?
C56_5 C55_5 C52_51 C47_5 155.9(5) . . . . ?
C47_51 C55_5 C52_51 C47_5 -1.2(4) . . . . ?
C51_5 C51_51 C52_51 C52_5 -0.3(8) . . . . ?
C50_51 C51_51 C52_51 C52_5 -2.5(9) . . . . ?
C50_5 C51_51 C52_51 C52_5 -5.7(9) . . . . ?
C51_5 C51_51 C52_51 C55_5 -160.6(18) . . . . ?
C50_51 C51_51 C52_51 C55_5 -162.8(12) . . . . ?
C52_5 C51_51 C52_51 C55_5 -160.3(19) . . . . ?
C50_5 C51_51 C52_51 C55_5 -166.1(12) . . . . ?
C51_5 C51_51 C52_51 C47_51 2.2(9) . . . . ?
C50_51 C51_51 C52_51 C47_51 0.0 . . . . ?
C52_5 C51_51 C52_51 C47_51 2.5(9) . . . . ?
C50_5 C51_51 C52_51 C47_51 -3.2(4) . . . . ?
C51_5 C51_51 C52_51 C55_51 -179.6(14) . . . . ?
C50_51 C51_51 C52_51 C55_51 178.2(7) . . . . ?
C52_5 C51_51 C52_51 C55_51 -179.3(14) . . . . ?
C50_5 C51_51 C52_51 C55_51 175.0(7) . . . . ?
C50_51 C51_51 C52_51 C51_5 -2.2(10) . . . . ?
C52_5 C51_51 C52_51 C51_5 0.3(8) . . . . ?
C50_5 C51_51 C52_51 C51_5 -5.4(7) . . . . ?
C51_5 C51_51 C52_51 C56_5 170.1(13) . . . . ?
C50_51 C51_51 C52_51 C56_5 167.9(5) . . . . ?
C52_5 C51_51 C52_51 C56_5 170.4(13) . . . . ?
C50_5 C51_51 C52_51 C56_5 164.7(6) . . . . ?
C51_5 C51_51 C52_51 C47_5 5.2(10) . . . . ?
C50_51 C51_51 C52_51 C47_5 3.0(3) . . . . ?
C52_5 C51_51 C52_51 C47_5 5.5(7) . . . . ?
C50_5 C51_51 C52_51 C47_5 -0.2(6) . . . . ?
C47_5 C47_51 C52_51 C52_5 24.0(18) . . . . ?
C48_51 C47_51 C52_51 C52_5 5.6(19) . . . . ?
N3_51 C47_51 C52_51 C52_5 -172(2) . . . . ?
N3_5 C47_51 C52_51 C52_5 -177(2) . . . . ?
C55_5 C47_51 C52_51 C52_5 -164(3) . . . . ?
C48_5 C47_51 C52_51 C52_5 14.2(19) . . . . ?
C47_5 C47_51 C52_51 C55_5 -172(2) . . . . ?
C52_5 C47_51 C52_51 C55_5 164(3) . . . . ?
C48_51 C47_51 C52_51 C55_5 169.1(8) . . . . ?
N3_51 C47_51 C52_51 C55_5 -8.7(8) . . . . ?
N3_5 C47_51 C52_51 C55_5 -13.8(9) . . . . ?
C48_5 C47_51 C52_51 C55_5 177.8(8) . . . . ?
C47_5 C47_51 C52_51 C51_51 18(2) . . . . ?
C52_5 C47_51 C52_51 C51_51 -5.6(19) . . . . ?
C48_51 C47_51 C52_51 C51_51 0.0 . . . . ?
N3_51 C47_51 C52_51 C51_51 -177.9(7) . . . . ?
N3_5 C47_51 C52_51 C51_51 177.1(9) . . . . ?
C55_5 C47_51 C52_51 C51_51 -169.1(8) . . . . ?
C48_5 C47_51 C52_51 C51_51 8.6(5) . . . . ?
C47_5 C47_51 C52_51 C55_51 -160(2) . . . . ?
C52_5 C47_51 C52_51 C55_51 176(2) . . . . ?
C48_51 C47_51 C52_51 C55_51 -178.0(7) . . . . ?
N3_51 C47_51 C52_51 C55_51 4.1(8) . . . . ?
N3_5 C47_51 C52_51 C55_51 -1.0(10) . . . . ?
C55_5 C47_51 C52_51 C55_51 12.9(7) . . . . ?
C48_5 C47_51 C52_51 C55_51 -169.4(8) . . . . ?
C47_5 C47_51 C52_51 C51_5 19(2) . . . . ?
C52_5 C47_51 C52_51 C51_5 -4.6(17) . . . . ?
C48_51 C47_51 C52_51 C51_5 1.0(4) . . . . ?
N3_51 C47_51 C52_51 C51_5 -176.9(7) . . . . ?
N3_5 C47_51 C52_51 C51_5 178.0(9) . . . . ?
C55_5 C47_51 C52_51 C51_5 -168.2(10) . . . . ?
C48_5 C47_51 C52_51 C51_5 9.6(7) . . . . ?
C47_5 C47_51 C52_51 C56_5 -141(2) . . . . ?
C52_5 C47_51 C52_51 C56_5 -165(3) . . . . ?
C48_51 C47_51 C52_51 C56_5 -159.1(9) . . . . ?
N3_51 C47_51 C52_51 C56_5 23.1(10) . . . . ?
N3_5 C47_51 C52_51 C56_5 18.0(12) . . . . ?
C55_5 C47_51 C52_51 C56_5 31.8(7) . . . . ?
C48_5 C47_51 C52_51 C56_5 -150.4(8) . . . . ?
C52_5 C47_51 C52_51 C47_5 -24.0(18) . . . . ?
C48_51 C47_51 C52_51 C47_5 -18(2) . . . . ?
N3_51 C47_51 C52_51 C47_5 164(3) . . . . ?
N3_5 C47_51 C52_51 C47_5 159(3) . . . . ?
C55_5 C47_51 C52_51 C47_5 172(2) . . . . ?
C48_5 C47_51 C52_51 C47_5 -9.8(17) . . . . ?
C51_51 C51_5 C52_51 C52_5 179.7(8) . . . . ?
C50_51 C51_5 C52_51 C52_5 -16(6) . . . . ?
C50_5 C51_5 C52_51 C52_5 -13.2(17) . . . . ?
C49_51 C51_5 C52_51 C52_5 -3.8(13) . . . . ?
C51_51 C51_5 C52_51 C55_5 46(4) . . . . ?
C50_51 C51_5 C52_51 C55_5 -149(4) . . . . ?
C52_5 C51_5 C52_51 C55_5 -133(4) . . . . ?
C50_5 C51_5 C52_51 C55_5 -146(3) . . . . ?
C49_51 C51_5 C52_51 C55_5 -137(3) . . . . ?
C50_51 C51_5 C52_51 C51_51 165(6) . . . . ?
C52_5 C51_5 C52_51 C51_51 -179.7(9) . . . . ?
C50_5 C51_5 C52_51 C51_51 167.1(17) . . . . ?
C49_51 C51_5 C52_51 C51_51 176.5(15) . . . . ?
C51_51 C51_5 C52_51 C47_51 -178.1(8) . . . . ?
C50_51 C51_5 C52_51 C47_51 -13(6) . . . . ?
C52_5 C51_5 C52_51 C47_51 2.3(8) . . . . ?
C50_5 C51_5 C52_51 C47_51 -10.9(10) . . . . ?
C49_51 C51_5 C52_51 C47_51 -1.5(6) . . . . ?
C51_51 C51_5 C52_51 C55_51 1(2) . . . . ?
C50_51 C51_5 C52_51 C55_51 165(5) . . . . ?
C52_5 C51_5 C52_51 C55_51 -179(2) . . . . ?
C50_5 C51_5 C52_51 C55_51 167.7(7) . . . . ?
C49_51 C51_5 C52_51 C55_51 177.1(10) . . . . ?
C51_51 C51_5 C52_51 C56_5 -11.4(14) . . . . ?
C50_51 C51_5 C52_51 C56_5 153(5) . . . . ?
C52_5 C51_5 C52_51 C56_5 169.0(14) . . . . ?
C50_5 C51_5 C52_51 C56_5 155.8(5) . . . . ?
C49_51 C51_5 C52_51 C56_5 165.2(6) . . . . ?
C51_51 C51_5 C52_51 C47_5 -175.1(9) . . . . ?
C50_51 C51_5 C52_51 C47_5 -10(6) . . . . ?
C52_5 C51_5 C52_51 C47_5 5.2(7) . . . . ?
C50_5 C51_5 C52_51 C47_5 -8.0(10) . . . . ?
C49_51 C51_5 C52_51 C47_5 1.4(7) . . . . ?
C54_51 C53_5 C53_51 C48_5 -80.3(16) . . . . ?
C54_5 C53_5 C53_51 C48_5 -124.8(8) . . . . ?
C54_51 C53_5 C53_51 C48_51 -84.2(17) . . . . ?
C48_5 C53_5 C53_51 C48_51 -3.9(6) . . . . ?
C54_5 C53_5 C53_51 C48_51 -128.7(10) . . . . ?
C48_5 C53_5 C53_51 C54_51 80.3(16) . . . . ?
C54_5 C53_5 C53_51 C54_51 -44.5(12) . . . . ?
C54_51 C53_5 C53_51 C54_5 44.5(12) . . . . ?
C48_5 C53_5 C53_51 C54_5 124.8(8) . . . . ?
C54_51 C53_5 C53_51 C47_5 -120.1(16) . . . . ?
C48_5 C53_5 C53_51 C47_5 -39.8(10) . . . . ?
C54_5 C53_5 C53_51 C47_5 -164.5(13) . . . . ?
C48_51 C48_5 C53_51 C53_5 -171.6(12) . . . . ?
C47_5 C48_5 C53_51 C53_5 -142.7(9) . . . . ?
C49_5 C48_5 C53_51 C53_5 66.6(14) . . . . ?
C49_51 C48_5 C53_51 C53_5 105.4(15) . . . . ?
C54_51 C48_5 C53_51 C53_5 32.2(8) . . . . ?
C47_51 C48_5 C53_51 C53_5 -147.7(9) . . . . ?
C47_5 C48_5 C53_51 C48_51 28.8(11) . . . . ?
C49_5 C48_5 C53_51 C48_51 -121.8(17) . . . . ?
C53_5 C48_5 C53_51 C48_51 171.6(12) . . . . ?
C49_51 C48_5 C53_51 C48_51 -83.1(17) . . . . ?
C54_51 C48_5 C53_51 C48_51 -156.2(12) . . . . ?
C47_51 C48_5 C53_51 C48_51 23.9(9) . . . . ?
C48_51 C48_5 C53_51 C54_51 156.2(12) . . . . ?
C47_5 C48_5 C53_51 C54_51 -175.0(6) . . . . ?
C49_5 C48_5 C53_51 C54_51 34.4(13) . . . . ?
C53_5 C48_5 C53_51 C54_51 -32.2(8) . . . . ?
C49_51 C48_5 C53_51 C54_51 73.2(16) . . . . ?
C47_51 C48_5 C53_51 C54_51 -179.9(6) . . . . ?
C48_51 C48_5 C53_51 C54_5 128.2(13) . . . . ?
C47_5 C48_5 C53_51 C54_5 157.1(9) . . . . ?
C49_5 C48_5 C53_51 C54_5 6.4(17) . . . . ?
C53_5 C48_5 C53_51 C54_5 -60.2(10) . . . . ?
C49_51 C48_5 C53_51 C54_5 45(2) . . . . ?
C54_51 C48_5 C53_51 C54_5 -28.0(7) . . . . ?
C47_51 C48_5 C53_51 C54_5 152.1(8) . . . . ?
C48_51 C48_5 C53_51 C47_5 -28.8(11) . . . . ?
C49_5 C48_5 C53_51 C47_5 -150.6(8) . . . . ?
C53_5 C48_5 C53_51 C47_5 142.7(9) . . . . ?
C49_51 C48_5 C53_51 C47_5 -111.9(13) . . . . ?
C54_51 C48_5 C53_51 C47_5 175.0(6) . . . . ?
C47_51 C48_5 C53_51 C47_5 -4.9(4) . . . . ?
C48_5 C48_51 C53_51 C53_5 10.0(15) . . . . ?
C47_5 C48_51 C53_51 C53_5 -123.9(14) . . . . ?
C47_51 C48_51 C53_51 C53_5 -131.8(12) . . . . ?
C49_51 C48_51 C53_51 C53_5 53.3(15) . . . . ?
C49_5 C48_51 C53_51 C53_5 42.2(14) . . . . ?
C52_5 C48_51 C53_51 C53_5 -137.8(12) . . . . ?
C47_5 C48_51 C53_51 C48_5 -133.8(17) . . . . ?
C47_51 C48_51 C53_51 C48_5 -141.8(14) . . . . ?
C49_51 C48_51 C53_51 C48_5 43.4(13) . . . . ?
C49_5 C48_51 C53_51 C48_5 32.3(10) . . . . ?
C52_5 C48_51 C53_51 C48_5 -147.7(19) . . . . ?
C48_5 C48_51 C53_51 C54_51 -26.3(14) . . . . ?
C47_5 C48_51 C53_51 C54_51 -160.1(10) . . . . ?
C47_51 C48_51 C53_51 C54_51 -168.1(8) . . . . ?
C49_51 C48_51 C53_51 C54_51 17.1(12) . . . . ?
C49_5 C48_51 C53_51 C54_51 6.0(10) . . . . ?
C52_5 C48_51 C53_51 C54_51 -174.0(10) . . . . ?
C48_5 C48_51 C53_51 C54_5 -69.3(16) . . . . ?
C47_5 C48_51 C53_51 C54_5 156.9(12) . . . . ?
C47_51 C48_51 C53_51 C54_5 148.9(10) . . . . ?
C49_51 C48_51 C53_51 C54_5 -25.9(14) . . . . ?
C49_5 C48_51 C53_51 C54_5 -37.0(13) . . . . ?
C52_5 C48_51 C53_51 C54_5 143.0(10) . . . . ?
C48_5 C48_51 C53_51 C47_5 133.8(17) . . . . ?
C47_51 C48_51 C53_51 C47_5 -8.0(6) . . . . ?
C49_51 C48_51 C53_51 C47_5 177.2(10) . . . . ?
C49_5 C48_51 C53_51 C47_5 166.1(10) . . . . ?
C52_5 C48_51 C53_51 C47_5 -13.9(7) . . . . ?
C54_51 C54_5 C53_51 C53_5 -35.6(10) . . . . ?
C54_51 C54_5 C53_51 C48_5 46.0(12) . . . . ?
C53_5 C54_5 C53_51 C48_5 81.6(13) . . . . ?
C54_51 C54_5 C53_51 C48_51 72.3(13) . . . . ?
C53_5 C54_5 C53_51 C48_51 107.9(16) . . . . ?
C53_5 C54_5 C53_51 C54_51 35.6(10) . . . . ?
C54_51 C54_5 C53_51 C47_5 109(3) . . . . ?
C53_5 C54_5 C53_51 C47_5 145(3) . . . . ?
C47_51 C47_5 C53_51 C53_5 166(4) . . . . ?
C48_51 C47_5 C53_51 C53_5 79.5(18) . . . . ?
C48_5 C47_5 C53_51 C53_5 57.5(15) . . . . ?
C52_5 C47_5 C53_51 C53_5 99.8(17) . . . . ?
N3_5 C47_5 C53_51 C53_5 -104.8(16) . . . . ?
N3_51 C47_5 C53_51 C53_5 -111.6(16) . . . . ?
C52_51 C47_5 C53_51 C53_5 103(2) . . . . ?
C47_51 C47_5 C53_51 C48_5 108(4) . . . . ?
C48_51 C47_5 C53_51 C48_5 21.9(9) . . . . ?
C52_5 C47_5 C53_51 C48_5 42.3(12) . . . . ?
N3_5 C47_5 C53_51 C48_5 -162.3(6) . . . . ?
N3_51 C47_5 C53_51 C48_5 -169.1(6) . . . . ?
C52_51 C47_5 C53_51 C48_5 45.8(18) . . . . ?
C47_51 C47_5 C53_51 C48_51 86(4) . . . . ?
C48_5 C47_5 C53_51 C48_51 -21.9(9) . . . . ?
C52_5 C47_5 C53_51 C48_51 20.3(10) . . . . ?
N3_5 C47_5 C53_51 C48_51 175.8(8) . . . . ?
N3_51 C47_5 C53_51 C48_51 169.0(9) . . . . ?
C52_51 C47_5 C53_51 C48_51 23.9(15) . . . . ?
C47_51 C47_5 C53_51 C54_51 117(4) . . . . ?
C48_51 C47_5 C53_51 C54_51 30.1(14) . . . . ?
C48_5 C47_5 C53_51 C54_51 8.2(10) . . . . ?
C52_5 C47_5 C53_51 C54_51 50.4(19) . . . . ?
N3_5 C47_5 C53_51 C54_51 -154.1(13) . . . . ?
N3_51 C47_5 C53_51 C54_51 -160.9(13) . . . . ?
C52_51 C47_5 C53_51 C54_51 54(2) . . . . ?
C47_51 C47_5 C53_51 C54_5 31(5) . . . . ?
C48_51 C47_5 C53_51 C54_5 -56(2) . . . . ?
C48_5 C47_5 C53_51 C54_5 -78(2) . . . . ?
C52_5 C47_5 C53_51 C54_5 -35(3) . . . . ?
N3_5 C47_5 C53_51 C54_5 120(2) . . . . ?
N3_51 C47_5 C53_51 C54_5 113(2) . . . . ?
C52_51 C47_5 C53_51 C54_5 -32(4) . . . . ?
C53_51 C53_5 C54_51 C54_5 -66.2(16) . . . . ?
C48_5 C53_5 C54_51 C54_5 -111.4(8) . . . . ?
C48_5 C53_5 C54_51 C53_51 -45.2(12) . . . . ?
C54_5 C53_5 C54_51 C53_51 66.2(16) . . . . ?
C53_51 C53_5 C54_51 C48_5 45.2(12) . . . . ?
C54_5 C53_5 C54_51 C48_5 111.4(8) . . . . ?
C53_51 C54_5 C54_51 C53_5 27.6(7) . . . . ?
C53_5 C54_5 C54_51 C53_51 -27.6(7) . . . . ?
C53_5 C54_5 C54_51 C48_5 -47.5(7) . . . . ?
C53_51 C54_5 C54_51 C48_5 -19.9(5) . . . . ?
C48_5 C53_51 C54_51 C53_5 104.1(17) . . . . ?
C48_51 C53_51 C54_51 C53_5 114.0(18) . . . . ?
C54_5 C53_51 C54_51 C53_5 -111.9(18) . . . . ?
C47_5 C53_51 C54_51 C53_5 98.1(19) . . . . ?
C53_5 C53_51 C54_51 C54_5 111.9(18) . . . . ?
C48_5 C53_51 C54_51 C54_5 -144.0(9) . . . . ?
C48_51 C53_51 C54_51 C54_5 -134.1(9) . . . . ?
C47_5 C53_51 C54_51 C54_5 -150.1(13) . . . . ?
C53_5 C53_51 C54_51 C48_5 -104.1(17) . . . . ?
C48_51 C53_51 C54_51 C48_5 9.9(5) . . . . ?
C54_5 C53_51 C54_51 C48_5 144.0(9) . . . . ?
C47_5 C53_51 C54_51 C48_5 -6.1(7) . . . . ?
C52_51 C55_5 C55_51 C56_5 0(4) . . . . ?
C52_5 C55_5 C55_51 C56_5 7(5) . . . . ?
C47_51 C55_5 C55_51 C56_5 36(6) . . . . ?
C52_5 C55_5 C55_51 C52_51 6.6(8) . . . . ?
C56_5 C55_5 C55_51 C52_51 0(4) . . . . ?
C47_51 C55_5 C55_51 C52_51 36.3(19) . . . . ?
C52_51 C55_5 C55_51 C56_51 -52(3) . . . . ?
C52_5 C55_5 C55_51 C56_51 -46(3) . . . . ?
C56_5 C55_5 C55_51 C56_51 -52(3) . . . . ?
C47_51 C55_5 C55_51 C56_51 -16(5) . . . . ?
C56_51 C56_5 C55_51 C55_5 -107(4) . . . . ?
C52_51 C56_5 C55_51 C55_5 0(3) . . . . ?
C56_51 C56_5 C55_51 C52_51 -107.2(17) . . . . ?
C55_5 C56_5 C55_51 C52_51 0(3) . . . . ?
C55_5 C56_5 C55_51 C56_51 107(4) . . . . ?
C52_51 C56_5 C55_51 C56_51 107.2(17) . . . . ?
C52_5 C52_51 C55_51 C55_5 -24(3) . . . . ?
C51_51 C52_51 C55_51 C55_5 154.3(13) . . . . ?
C47_51 C52_51 C55_51 C55_5 -27.6(15) . . . . ?
C51_5 C52_51 C55_51 C55_5 154.0(18) . . . . ?
C56_5 C52_51 C55_51 C55_5 180(2) . . . . ?
C47_5 C52_51 C55_51 C55_5 -31.8(15) . . . . ?
C52_5 C52_51 C55_51 C56_5 156(3) . . . . ?
C55_5 C52_51 C55_51 C56_5 -180(2) . . . . ?
C51_51 C52_51 C55_51 C56_5 -25.6(14) . . . . ?
C47_51 C52_51 C55_51 C56_5 152.5(11) . . . . ?
C51_5 C52_51 C55_51 C56_5 -26(2) . . . . ?
C47_5 C52_51 C55_51 C56_5 148.3(12) . . . . ?
C52_5 C52_51 C55_51 C56_51 127(3) . . . . ?
C55_5 C52_51 C55_51 C56_51 151.4(19) . . . . ?
C51_51 C52_51 C55_51 C56_51 -54.3(9) . . . . ?
C47_51 C52_51 C55_51 C56_51 123.8(8) . . . . ?
C51_5 C52_51 C55_51 C56_51 -54.6(15) . . . . ?
C56_5 C52_51 C55_51 C56_51 -28.7(9) . . . . ?
C47_5 C52_51 C55_51 C56_51 119.7(10) . . . . ?
C55_5 C56_5 C56_51 C55_51 -18.7(13) . . . . ?
C52_51 C56_5 C56_51 C55_51 -61.0(16) . . . . ?
C55_5 C55_51 C56_51 C56_5 118(3) . . . . ?
C52_51 C55_51 C56_51 C56_5 83.0(19) . . . . ?

_refine_diff_density_max         0.369
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.058


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_ToBr033
_database_code_depnum_ccdc_archive 'CCDC 1907159'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2019-05-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT220_ToBr033             
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        3.3 Ratio
RESPONSE: Possible disorder that was not solved
;
_vrf_PLAT230_ToBr033             
;
PROBLEM: Hirshfeld Test Diff for    Si2      --C102     .        5.2 s.u.
RESPONSE: Possible disorder that was not solved
;
_vrf_PLAT910_ToBr033             
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         10 Note
RESPONSE: Reflection likely affected by beamstop
;
_vrf_PLAT911_ToBr033             
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        135 Report
RESPONSE: Reflection likely affected by beamstop
;
_vrf_PLAT913_ToBr033             
;
PROBLEM: Missing # of Very Strong Reflections in FCF ....         13 Note
RESPONSE: Reflection likely affected by beamstop
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C53 H72 B2 N4 Si'
_chemical_formula_sum            'C53 H72 B2 N4 Si'
_chemical_formula_weight         814.85

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'
B B 0.0013 0.0007 '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'
Si Si 0.0817 0.0704 '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                   14.3768(5)
_cell_length_b                   17.7360(7)
_cell_length_c                   19.9449(7)
_cell_angle_alpha                94.5010(10)
_cell_angle_beta                 100.3180(10)
_cell_angle_gamma                100.3410(10)
_cell_volume                     4889.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9830
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      26.72

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_F_000             1768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.238
_exptl_crystal_size_mid          0.228
_exptl_crystal_size_min          0.189
_exptl_absorpt_coefficient_mu    0.086
_shelx_estimated_absorpt_T_min   0.980
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6489
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            115284
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.067
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        26.000
_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 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             19111
_reflns_number_gt                14931
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.

The asymmetric unit contains two distinct molecules of the compound, one of them displaying a twofold disorder in the ethyl group C35,C36  modelled in a 78:22 ratio, the ADPs being restrained with SIMU 0.01. 

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0639P)²+2.8543P] 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         19111
_refine_ls_number_parameters     1123
_refine_ls_number_restraints     828
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_ref         0.1359
_refine_ls_wR_factor_gt          0.1236
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.001
_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
C4 C 0.14376(11) 0.22289(9) 0.24181(8) 0.0178(3) Uani 1 1 d . U . . .
C5 C 0.14163(12) 0.29324(10) 0.27796(9) 0.0211(3) Uani 1 1 d . U . . .
C6 C 0.11967(13) 0.29108(11) 0.34324(9) 0.0263(4) Uani 1 1 d . U . . .
H6 H 0.1174 0.3376 0.3694 0.032 Uiso 1 1 calc R U . . .
C9 C 0.12841(12) 0.15223(10) 0.26865(9) 0.0222(3) Uani 1 1 d . U . . .
C8 C 0.10676(13) 0.15315(11) 0.33431(9) 0.0277(4) Uani 1 1 d . U . . .
H8 H 0.0958 0.1063 0.3544 0.033 Uiso 1 1 calc R U . . .
C7 C 0.10115(14) 0.22158(12) 0.37027(9) 0.0303(4) Uani 1 1 d . U . . .
H7 H 0.0843 0.2209 0.4142 0.036 Uiso 1 1 calc R U . . .
C10 C 0.13450(14) 0.07873(10) 0.22768(10) 0.0278(4) Uani 1 1 d . U . . .
H10A H 0.1862 0.0906 0.2011 0.033 Uiso 1 1 calc R U . . .
H10B H 0.0730 0.0609 0.1943 0.033 Uiso 1 1 calc R U . . .
C11 C 0.15413(16) 0.01267(11) 0.26904(11) 0.0381(5) Uani 1 1 d . U . . .
H11A H 0.1602 -0.0312 0.2382 0.057 Uiso 1 1 calc R U . . .
H11B H 0.1007 -0.0029 0.2925 0.057 Uiso 1 1 calc R U . . .
H11C H 0.2142 0.0296 0.3030 0.057 Uiso 1 1 calc R U . . .
C12 C 0.16347(13) 0.36770(10) 0.24627(9) 0.0253(4) Uani 1 1 d . U . . .
H12A H 0.1165 0.3639 0.2027 0.030 Uiso 1 1 calc R U . . .
H12B H 0.2283 0.3725 0.2348 0.030 Uiso 1 1 calc R U . . .
C13 C 0.16078(14) 0.44091(10) 0.29014(10) 0.0308(4) Uani 1 1 d . U . . .
H13A H 0.1754 0.4855 0.2650 0.046 Uiso 1 1 calc R U . . .
H13B H 0.2088 0.4467 0.3328 0.046 Uiso 1 1 calc R U . . .
H13C H 0.0964 0.4378 0.3010 0.046 Uiso 1 1 calc R U . . .
C14 C 0.28405(12) 0.25654(10) 0.03582(8) 0.0213(3) Uani 1 1 d . U . . .
C15 C 0.30642(12) 0.33079(10) 0.01595(8) 0.0221(3) Uani 1 1 d . U . . .
C16 C 0.36557(13) 0.34063(11) -0.03203(9) 0.0267(4) Uani 1 1 d . U . . .
H16 H 0.3831 0.3903 -0.0461 0.032 Uiso 1 1 calc R U . . .
C17 C 0.39924(14) 0.27912(12) -0.05959(10) 0.0315(4) Uani 1 1 d . U . . .
H17 H 0.4381 0.2868 -0.0932 0.038 Uiso 1 1 calc R U . . .
C18 C 0.37684(14) 0.20662(11) -0.03864(10) 0.0300(4) Uani 1 1 d . U . . .
H18 H 0.4015 0.1653 -0.0574 0.036 Uiso 1 1 calc R U . . .
C19 C 0.31817(13) 0.19349(11) 0.00999(9) 0.0250(4) Uani 1 1 d . U . . .
Si1 Si 0.67902(4) 0.11721(3) 0.12823(3) 0.03227(13) Uani 1 1 d . U . . .
C21 C 0.37920(16) 0.07655(12) 0.05362(10) 0.0365(5) Uani 1 1 d . U . . .
H21A H 0.3577 0.0265 0.0693 0.055 Uiso 1 1 calc R U . . .
H21B H 0.4250 0.1102 0.0911 0.055 Uiso 1 1 calc R U . . .
H21C H 0.4107 0.0690 0.0146 0.055 Uiso 1 1 calc R U . . .
C20 C 0.29218(14) 0.11383(11) 0.03163(10) 0.0293(4) Uani 1 1 d . U . . .
H20A H 0.2473 0.0801 -0.0071 0.035 Uiso 1 1 calc R U . . .
H20B H 0.2579 0.1173 0.0702 0.035 Uiso 1 1 calc R U . . .
C22 C 0.26560(14) 0.39604(10) 0.04545(9) 0.0265(4) Uani 1 1 d . U . . .
H22A H 0.2856 0.4017 0.0960 0.032 Uiso 1 1 calc R U . . .
H22B H 0.1943 0.3815 0.0343 0.032 Uiso 1 1 calc R U . . .
C23 C 0.29575(15) 0.47407(11) 0.02043(10) 0.0325(4) Uani 1 1 d . U . . .
H23A H 0.2662 0.5124 0.0425 0.049 Uiso 1 1 calc R U . . .
H23B H 0.2743 0.4699 -0.0294 0.049 Uiso 1 1 calc R U . . .
H23C H 0.3661 0.4900 0.0322 0.049 Uiso 1 1 calc R U . . .
C29 C 0.59039(12) 0.45333(10) 0.27242(9) 0.0223(3) Uani 1 1 d . U . . .
Si2 Si -0.17377(4) 0.79467(3) 0.40272(3) 0.02915(12) Uani 1 1 d . U . . .
C30 C 0.62144(13) 0.47331(11) 0.21257(9) 0.0265(4) Uani 1 1 d . U . . .
C31 C 0.63579(14) 0.55130(11) 0.20197(10) 0.0322(4) Uani 1 1 d . U . . .
H31 H 0.6541 0.5660 0.1607 0.039 Uiso 1 1 calc R U . . .
C32 C 0.62399(14) 0.60708(11) 0.24974(11) 0.0348(5) Uani 1 1 d . U . . .
H32 H 0.6347 0.6597 0.2415 0.042 Uiso 1 1 calc R U . . .
C34 C 0.57826(13) 0.50934(10) 0.32211(10) 0.0260(4) Uani 1 1 d . U . . .
C33 C 0.59657(14) 0.58647(11) 0.30968(11) 0.0326(4) Uani 1 1 d . U . . .
H33 H 0.5900 0.6254 0.3431 0.039 Uiso 1 1 calc R U . . .
C35_3 C 0.5477(5) 0.4897(5) 0.3900(3) 0.0295(10) Uani 0.776(9) 1 d . U P A 1
H35A_3 H 0.5652 0.4402 0.4016 0.035 Uiso 0.776(9) 1 calc R U P A 1
H35B_3 H 0.5824 0.5304 0.4275 0.035 Uiso 0.776(9) 1 calc R U P A 1
C36_3 C 0.4393(3) 0.4837(3) 0.3834(2) 0.0439(10) Uani 0.776(9) 1 d . U P A 1
H36A_3 H 0.4211 0.4731 0.4273 0.066 Uiso 0.776(9) 1 calc R U P A 1
H36B_3 H 0.4051 0.4417 0.3478 0.066 Uiso 0.776(9) 1 calc R U P A 1
H36C_3 H 0.4219 0.5324 0.3709 0.066 Uiso 0.776(9) 1 calc R U P A 1
C35_31 C 0.536(2) 0.4854(18) 0.3766(12) 0.037(3) Uani 0.224(9) 1 d . U P A -1
H35A_31 H 0.5903 0.4834 0.4145 0.044 Uiso 0.224(9) 1 calc R U P A -1
H35B_31 H 0.5021 0.4314 0.3619 0.044 Uiso 0.224(9) 1 calc R U P A -1
C36_31 C 0.4691(11) 0.5241(9) 0.4077(6) 0.042(2) Uani 0.224(9) 1 d . U P A -1
H36A_31 H 0.4379 0.4902 0.4371 0.063 Uiso 0.224(9) 1 calc R U P A -1
H36B_31 H 0.4199 0.5358 0.3713 0.063 Uiso 0.224(9) 1 calc R U P A -1
H36C_31 H 0.5048 0.5722 0.4352 0.063 Uiso 0.224(9) 1 calc R U P A -1
C37 C 0.64235(15) 0.41508(12) 0.16069(10) 0.0330(4) Uani 1 1 d . U . . .
H37A H 0.6446 0.3661 0.1811 0.040 Uiso 1 1 calc R U . . .
H37B H 0.7067 0.4343 0.1504 0.040 Uiso 1 1 calc R U . . .
C38 C 0.56794(16) 0.39906(14) 0.09411(11) 0.0434(5) Uani 1 1 d . U . . .
H38A H 0.5883 0.3646 0.0612 0.065 Uiso 1 1 calc R U . . .
H38B H 0.5622 0.4477 0.0751 0.065 Uiso 1 1 calc R U . . .
H38C H 0.5054 0.3745 0.1031 0.065 Uiso 1 1 calc R U . . .
C39 C 0.49506(12) 0.17131(10) 0.37485(8) 0.0209(3) Uani 1 1 d . U . . .
C40 C 0.41728(13) 0.18389(11) 0.40521(9) 0.0268(4) Uani 1 1 d . U . . .
C41 C 0.37533(14) 0.12723(12) 0.44146(10) 0.0340(4) Uani 1 1 d . U . . .
H41 H 0.3219 0.1349 0.4613 0.041 Uiso 1 1 calc R U . . .
C42 C 0.41037(15) 0.06015(12) 0.44897(10) 0.0353(5) Uani 1 1 d . U . . .
H42 H 0.3810 0.0220 0.4736 0.042 Uiso 1 1 calc R U . . .
C43 C 0.48865(15) 0.04853(11) 0.42041(10) 0.0329(4) Uani 1 1 d . U . . .
H43 H 0.5128 0.0025 0.4263 0.039 Uiso 1 1 calc R U . . .
C44 C 0.53220(13) 0.10298(10) 0.38343(9) 0.0259(4) Uani 1 1 d . U . . .
C45 C 0.61774(15) 0.09240(11) 0.35105(10) 0.0327(4) Uani 1 1 d . U . . .
H45A H 0.6738 0.1328 0.3738 0.039 Uiso 1 1 calc R U . . .
H45B H 0.6025 0.1014 0.3023 0.039 Uiso 1 1 calc R U . . .
C46 C 0.64780(17) 0.01439(12) 0.35411(11) 0.0405(5) Uani 1 1 d . U . . .
H46A H 0.7041 0.0146 0.3327 0.061 Uiso 1 1 calc R U . . .
H46B H 0.5944 -0.0263 0.3295 0.061 Uiso 1 1 calc R U . . .
H46C H 0.6643 0.0047 0.4021 0.061 Uiso 1 1 calc R U . . .
C47 C 0.37663(14) 0.25655(12) 0.39884(10) 0.0324(4) Uani 1 1 d . U . . .
H47A H 0.3057 0.2421 0.3838 0.039 Uiso 1 1 calc R U . . .
H47B H 0.4026 0.2844 0.3629 0.039 Uiso 1 1 calc R U . . .
C48 C 0.40024(17) 0.31070(14) 0.46556(11) 0.0422(5) Uani 1 1 d . U . . .
H48A H 0.3621 0.3512 0.4609 0.063 Uiso 1 1 calc R U . . .
H48B H 0.4690 0.3342 0.4755 0.063 Uiso 1 1 calc R U . . .
H48C H 0.3847 0.2814 0.5031 0.063 Uiso 1 1 calc R U . . .
C49 C 0.63635(17) 0.01269(12) 0.13467(12) 0.0412(5) Uani 1 1 d . U . . .
H49A H 0.6458 0.0037 0.1831 0.062 Uiso 1 1 calc R U . . .
H49B H 0.6731 -0.0180 0.1106 0.062 Uiso 1 1 calc R U . . .
H49C H 0.5677 -0.0024 0.1138 0.062 Uiso 1 1 calc R U . . .
C50 C 0.6558(2) 0.13647(15) 0.03652(12) 0.0511(6) Uani 1 1 d . U . . .
H50A H 0.6784 0.1914 0.0337 0.077 Uiso 1 1 calc R U . . .
H50B H 0.5865 0.1222 0.0175 0.077 Uiso 1 1 calc R U . . .
H50C H 0.6904 0.1059 0.0103 0.077 Uiso 1 1 calc R U . . .
C51 C 0.81197(17) 0.14292(15) 0.16125(15) 0.0558(7) Uani 1 1 d . U . . .
H51A H 0.8355 0.1971 0.1561 0.084 Uiso 1 1 calc R U . . .
H51B H 0.8441 0.1101 0.1351 0.084 Uiso 1 1 calc R U . . .
H51C H 0.8261 0.1351 0.2098 0.084 Uiso 1 1 calc R U . . .
C55 C 0.22758(11) 0.73129(10) 0.45936(8) 0.0189(3) Uani 1 1 d . U . . .
C56 C 0.20367(12) 0.65766(10) 0.48037(8) 0.0201(3) Uani 1 1 d . U . . .
C57 C 0.14200(12) 0.64896(10) 0.52687(9) 0.0236(4) Uani 1 1 d . U . . .
H57 H 0.1236 0.5998 0.5417 0.028 Uiso 1 1 calc R U . . .
C58 C 0.10694(13) 0.71154(11) 0.55188(9) 0.0274(4) Uani 1 1 d . U . . .
H58 H 0.0655 0.7049 0.5840 0.033 Uiso 1 1 calc R U . . .
C59 C 0.13193(13) 0.78344(11) 0.53029(9) 0.0265(4) Uani 1 1 d . U . . .
H59 H 0.1070 0.8255 0.5476 0.032 Uiso 1 1 calc R U . . .
C60 C 0.19336(12) 0.79514(10) 0.48347(8) 0.0220(3) Uani 1 1 d . U . . .
C61 C 0.22450(13) 0.87428(10) 0.46186(9) 0.0255(4) Uani 1 1 d . U . . .
H61A H 0.2806 0.9027 0.4964 0.031 Uiso 1 1 calc R U . . .
H61B H 0.2462 0.8678 0.4177 0.031 Uiso 1 1 calc R U . . .
C62 C 0.14779(17) 0.92309(12) 0.45349(12) 0.0409(5) Uani 1 1 d . U . . .
H62A H 0.1734 0.9720 0.4376 0.061 Uiso 1 1 calc R U . . .
H62B H 0.1290 0.9333 0.4977 0.061 Uiso 1 1 calc R U . . .
H62C H 0.0913 0.8955 0.4198 0.061 Uiso 1 1 calc R U . . .
C63 C 0.24530(13) 0.59168(10) 0.45325(9) 0.0251(4) Uani 1 1 d . U . . .
H63A H 0.3165 0.6071 0.4638 0.030 Uiso 1 1 calc R U . . .
H63B H 0.2247 0.5835 0.4027 0.030 Uiso 1 1 calc R U . . .
C64 C 0.21721(14) 0.51513(11) 0.48134(10) 0.0303(4) Uani 1 1 d . U . . .
H64A H 0.2476 0.4763 0.4608 0.045 Uiso 1 1 calc R U . . .
H64B H 0.1470 0.4981 0.4700 0.045 Uiso 1 1 calc R U . . .
H64C H 0.2390 0.5218 0.5313 0.045 Uiso 1 1 calc R U . . .
C65 C 0.36468(11) 0.76388(10) 0.25293(8) 0.0184(3) Uani 1 1 d . U . . .
C66 C 0.37792(12) 0.83469(10) 0.22545(9) 0.0221(3) Uani 1 1 d . U . . .
C67 C 0.39199(13) 0.83284(11) 0.15793(10) 0.0285(4) Uani 1 1 d . U . . .
H67 H 0.4021 0.8796 0.1376 0.034 Uiso 1 1 calc R U . . .
C68 C 0.39147(14) 0.76381(12) 0.12020(9) 0.0307(4) Uani 1 1 d . U . . .
H68 H 0.4010 0.7638 0.0743 0.037 Uiso 1 1 calc R U . . .
C69 C 0.37718(13) 0.69464(11) 0.14840(9) 0.0271(4) Uani 1 1 d . U . . .
H69 H 0.3764 0.6478 0.1215 0.032 Uiso 1 1 calc R U . . .
C70 C 0.36393(12) 0.69327(10) 0.21604(9) 0.0217(3) Uani 1 1 d . U . . .
C71 C 0.34913(13) 0.61955(10) 0.24974(9) 0.0240(4) Uani 1 1 d . U . . .
H71A H 0.2855 0.6127 0.2634 0.029 Uiso 1 1 calc R U . . .
H71B H 0.3989 0.6258 0.2922 0.029 Uiso 1 1 calc R U . . .
C72 C 0.35347(14) 0.54633(10) 0.20607(10) 0.0291(4) Uani 1 1 d . U . . .
H72A H 0.3462 0.5025 0.2330 0.044 Uiso 1 1 calc R U . . .
H72B H 0.4157 0.5524 0.1915 0.044 Uiso 1 1 calc R U . . .
H72C H 0.3013 0.5370 0.1656 0.044 Uiso 1 1 calc R U . . .
C73 C 0.37472(14) 0.90820(10) 0.26776(10) 0.0265(4) Uani 1 1 d . U . . .
H73A H 0.4272 0.9164 0.3087 0.032 Uiso 1 1 calc R U . . .
H73B H 0.3129 0.9011 0.2840 0.032 Uiso 1 1 calc R U . . .
C74 C 0.38433(16) 0.98106(11) 0.23162(11) 0.0379(5) Uani 1 1 d . U . . .
H74A H 0.3825 1.0253 0.2636 0.057 Uiso 1 1 calc R U . . .
H74B H 0.3310 0.9751 0.1922 0.057 Uiso 1 1 calc R U . . .
H74C H 0.4457 0.9896 0.2158 0.057 Uiso 1 1 calc R U . . .
C80 C -0.07089(12) 0.52603(9) 0.21440(9) 0.0213(3) Uani 1 1 d . U . . .
C81 C -0.10167(12) 0.49908(10) 0.27241(9) 0.0228(4) Uani 1 1 d . U . . .
C82 C -0.11733(13) 0.41966(10) 0.27656(10) 0.0291(4) Uani 1 1 d . U . . .
H82 H -0.1362 0.4005 0.3163 0.035 Uiso 1 1 calc R U . . .
C83 C -0.10598(14) 0.36856(11) 0.22430(11) 0.0352(5) Uani 1 1 d . U . . .
H83 H -0.1172 0.3148 0.2280 0.042 Uiso 1 1 calc R U . . .
C84 C -0.07814(14) 0.39604(11) 0.16626(10) 0.0328(4) Uani 1 1 d . U . . .
H84 H -0.0719 0.3606 0.1299 0.039 Uiso 1 1 calc R U . . .
C85 C -0.05916(13) 0.47489(10) 0.16041(9) 0.0262(4) Uani 1 1 d . U . . .
C86 C -0.02404(14) 0.50307(11) 0.09834(9) 0.0307(4) Uani 1 1 d . U . . .
H86A H -0.0523 0.5482 0.0857 0.037 Uiso 1 1 calc R U . . .
H86B H -0.0464 0.4619 0.0593 0.037 Uiso 1 1 calc R U . . .
C87 C 0.08614(15) 0.52598(13) 0.11117(10) 0.0361(5) Uani 1 1 d . U . . .
H87A H 0.1060 0.5434 0.0695 0.054 Uiso 1 1 calc R U . . .
H87B H 0.1144 0.4813 0.1233 0.054 Uiso 1 1 calc R U . . .
H87C H 0.1084 0.5678 0.1489 0.054 Uiso 1 1 calc R U . . .
C88 C -0.11872(13) 0.55161(10) 0.33030(9) 0.0255(4) Uani 1 1 d . U . . .
H88A H -0.1827 0.5316 0.3408 0.031 Uiso 1 1 calc R U . . .
H88B H -0.1192 0.6036 0.3157 0.031 Uiso 1 1 calc R U . . .
C89 C -0.04119(14) 0.55783(12) 0.39504(10) 0.0319(4) Uani 1 1 d . U . . .
H89A H -0.0577 0.5886 0.4325 0.048 Uiso 1 1 calc R U . . .
H89B H 0.0213 0.5827 0.3862 0.048 Uiso 1 1 calc R U . . .
H89C H -0.0374 0.5061 0.4079 0.048 Uiso 1 1 calc R U . . .
C90 C -0.00363(12) 0.82479(10) 0.13196(8) 0.0205(3) Uani 1 1 d . U . . .
C91 C 0.07497(13) 0.82505(11) 0.09855(9) 0.0245(4) Uani 1 1 d . U . . .
C92 C 0.10525(14) 0.88917(12) 0.06549(9) 0.0312(4) Uani 1 1 d . U . . .
H92 H 0.1598 0.8907 0.0445 0.037 Uiso 1 1 calc R U . . .
C93 C 0.05762(15) 0.95012(11) 0.06274(9) 0.0320(4) Uani 1 1 d . U . . .
H93 H 0.0794 0.9932 0.0402 0.038 Uiso 1 1 calc R U . . .
C94 C -0.02191(14) 0.94825(10) 0.09294(9) 0.0287(4) Uani 1 1 d . U . . .
H94 H -0.0558 0.9896 0.0897 0.034 Uiso 1 1 calc R U . . .
C95 C -0.05343(13) 0.88656(10) 0.12823(9) 0.0237(4) Uani 1 1 d . U . . .
C96 C -0.13900(14) 0.88761(11) 0.16249(9) 0.0301(4) Uani 1 1 d . U . . .
H96A H -0.1635 0.8347 0.1725 0.036 Uiso 1 1 calc R U . . .
H96B H -0.1910 0.9031 0.1301 0.036 Uiso 1 1 calc R U . . .
C97 C -0.11635(17) 0.94185(12) 0.22878(11) 0.0401(5) Uani 1 1 d . U . . .
H97A H -0.1752 0.9409 0.2473 0.060 Uiso 1 1 calc R U . . .
H97B H -0.0917 0.9944 0.2195 0.060 Uiso 1 1 calc R U . . .
H97C H -0.0676 0.9252 0.2622 0.060 Uiso 1 1 calc R U . . .
C98 C 0.12744(13) 0.75817(12) 0.09810(9) 0.0297(4) Uani 1 1 d . U . . .
H98A H 0.1009 0.7203 0.1272 0.036 Uiso 1 1 calc R U . . .
H98B H 0.1965 0.7775 0.1185 0.036 Uiso 1 1 calc R U . . .
C99 C 0.11897(16) 0.71737(13) 0.02624(10) 0.0375(5) Uani 1 1 d . U . . .
H99A H 0.1615 0.6799 0.0283 0.056 Uiso 1 1 calc R U . . .
H99B H 0.1378 0.7555 -0.0043 0.056 Uiso 1 1 calc R U . . .
H99C H 0.0521 0.6906 0.0087 0.056 Uiso 1 1 calc R U . . .
C100 C -0.11402(16) 0.88055(13) 0.46598(11) 0.0412(5) Uani 1 1 d . U . . .
H10C H -0.0517 0.8722 0.4901 0.062 Uiso 1 1 calc R U . . .
H10D H -0.1551 0.8880 0.4992 0.062 Uiso 1 1 calc R U . . .
H10E H -0.1039 0.9265 0.4418 0.062 Uiso 1 1 calc R U . . .
C101 C -0.29503(15) 0.81164(13) 0.36235(12) 0.0393(5) Uani 1 1 d . U . . .
H10F H -0.3302 0.7661 0.3310 0.059 Uiso 1 1 calc R U . . .
H10G H -0.2870 0.8565 0.3367 0.059 Uiso 1 1 calc R U . . .
H10H H -0.3315 0.8212 0.3982 0.059 Uiso 1 1 calc R U . . .
C102 C -0.18700(16) 0.70616(13) 0.44782(11) 0.0382(5) Uani 1 1 d . U . . .
H10I H -0.2216 0.6617 0.4150 0.057 Uiso 1 1 calc R U . . .
H10J H -0.2233 0.7130 0.4842 0.057 Uiso 1 1 calc R U . . .
H10K H -0.1230 0.6974 0.4679 0.057 Uiso 1 1 calc R U . . .
C103 C -0.05236(12) 0.76948(9) 0.29644(8) 0.0207(3) Uani 1 1 d . U . . .
C104 C -0.10180(13) 0.78124(10) 0.33803(9) 0.0268(4) Uani 1 1 d . U . . .
B1_1 B 0.49477(14) 0.23057(11) 0.25915(9) 0.0193(4) Uani 1 1 d . U . . .
C1_1 C 0.38079(12) 0.19099(9) 0.22909(8) 0.0195(3) Uani 1 1 d . U . . .
H1A_1 H 0.3740 0.1457 0.1950 0.023 Uiso 1 1 calc R U . . .
H1AB_1 H 0.3470 0.1753 0.2664 0.023 Uiso 1 1 calc R U . . .
N1_1 N 0.53655(10) 0.22568(8) 0.33516(7) 0.0199(3) Uani 1 1 d . U . . .
B2_1 B 0.34226(13) 0.25979(11) 0.19458(9) 0.0181(4) Uani 1 1 d . U . . .
C2_1 C 0.41146(12) 0.33457(9) 0.21047(8) 0.0197(3) Uani 1 1 d . U . . .
H2_1 H 0.4007 0.3826 0.1960 0.024 Uiso 1 1 calc R U . . .
N3_1 N 0.21602(10) 0.24420(8) 0.08070(7) 0.0200(3) Uani 1 1 d . U . . .
C3_1 C 0.49570(12) 0.32090(9) 0.25088(8) 0.0190(3) Uani 1 1 d . U . . .
N4_1 N 0.15481(10) 0.22247(8) 0.17131(7) 0.0178(3) Uani 1 1 d . U . . .
C4_1 C 0.65093(12) 0.34315(10) 0.32537(9) 0.0226(3) Uani 1 1 d . U . . .
H4A_1 H 0.6984 0.3867 0.3533 0.027 Uiso 1 1 calc R U . . .
H4AB_1 H 0.6845 0.3164 0.2945 0.027 Uiso 1 1 calc R U . . .
C5_1 C 0.61176(12) 0.28723(10) 0.37250(9) 0.0227(4) Uani 1 1 d . U . . .
H5A_1 H 0.6650 0.2650 0.3967 0.027 Uiso 1 1 calc R U . . .
H5AB_1 H 0.5861 0.3157 0.4074 0.027 Uiso 1 1 calc R U . . .
C6_1 C 0.23644(12) 0.24445(9) 0.14870(8) 0.0170(3) Uani 1 1 d . U . . .
C7_1 C 0.11268(12) 0.21457(11) 0.05147(9) 0.0253(4) Uani 1 1 d . U . . .
H7A_1 H 0.1024 0.1635 0.0244 0.030 Uiso 1 1 calc R U . . .
H7AB_1 H 0.0853 0.2508 0.0221 0.030 Uiso 1 1 calc R U . . .
C8_1 C 0.06873(12) 0.20867(11) 0.11579(8) 0.0238(4) Uani 1 1 d . U . . .
H8A_1 H 0.0291 0.2483 0.1206 0.029 Uiso 1 1 calc R U . . .
H8AB_1 H 0.0285 0.1569 0.1150 0.029 Uiso 1 1 calc R U . . .
C10_1 C 0.61372(14) 0.17274(11) 0.17695(10) 0.0309(4) Uani 1 1 d . U . . .
C9_1 C 0.56199(13) 0.19994(10) 0.21051(9) 0.0243(4) Uani 1 1 d . U . . .
N2_1 N 0.57304(10) 0.37328(8) 0.28393(7) 0.0209(3) Uani 1 1 d . U . . .
B1_2 B 0.01283(13) 0.75165(10) 0.24116(9) 0.0180(4) Uani 1 1 d . U . . .
C1_2 C 0.12559(11) 0.79445(9) 0.27106(8) 0.0175(3) Uani 1 1 d . U . . .
H1A_2 H 0.1575 0.8141 0.2341 0.021 Uiso 1 1 calc R U . . .
H1AB_2 H 0.1306 0.8375 0.3071 0.021 Uiso 1 1 calc R U . . .
N1_2 N -0.03458(10) 0.76247(8) 0.16785(7) 0.0209(3) Uani 1 1 d . U . . .
B2_2 B 0.16925(13) 0.72567(10) 0.30145(9) 0.0164(3) Uani 1 1 d . U . . .
C2_2 C 0.10463(11) 0.64882(9) 0.28172(8) 0.0175(3) Uani 1 1 d . U . . .
H2_2 H 0.1189 0.6007 0.2933 0.021 Uiso 1 1 calc R U . . .
N3_2 N 0.29628(9) 0.74234(8) 0.41492(7) 0.0184(3) Uani 1 1 d . U . . .
C3_2 C 0.01851(11) 0.66102(9) 0.24269(8) 0.0171(3) Uani 1 1 d . U . . .
N4_2 N 0.35640(10) 0.76503(8) 0.32400(7) 0.0177(3) Uani 1 1 d . U . . .
C5_2 C -0.10235(12) 0.69915(10) 0.12622(9) 0.0237(4) Uani 1 1 d . U . . .
H5A_2 H -0.0714 0.6768 0.0910 0.028 Uiso 1 1 calc R U . . .
H5AB_2 H -0.1583 0.7185 0.1022 0.028 Uiso 1 1 calc R U . . .
C6_2 C 0.27531(11) 0.74224(9) 0.34706(8) 0.0161(3) Uani 1 1 d . U . . .
C7_2 C 0.39923(12) 0.77497(11) 0.44376(9) 0.0246(4) Uani 1 1 d . U . . .
H7A_2 H 0.4279 0.7416 0.4758 0.030 Uiso 1 1 calc R U . . .
H7AB_2 H 0.4079 0.8275 0.4678 0.030 Uiso 1 1 calc R U . . .
C8_2 C 0.44304(12) 0.77655(10) 0.37922(8) 0.0226(3) Uani 1 1 d . U . . .
H8A_2 H 0.4864 0.8267 0.3790 0.027 Uiso 1 1 calc R U . . .
H8AB_2 H 0.4793 0.7345 0.3750 0.027 Uiso 1 1 calc R U . . .
C4_2 C -0.13734(12) 0.63668(10) 0.16908(9) 0.0221(3) Uani 1 1 d . U . . .
H4A_2 H -0.1733 0.6579 0.2016 0.027 Uiso 1 1 calc R U . . .
H4AB_2 H -0.1820 0.5935 0.1386 0.027 Uiso 1 1 calc R U . . .
N2_2 N -0.05646(10) 0.60751(8) 0.20777(7) 0.0186(3) Uani 1 1 d . 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
C4 C9 1.398(2) . ?
C4 C5 1.399(2) . ?
C4 N4_1 1.4427(19) . ?
C5 C6 1.395(2) . ?
C5 C12 1.515(2) . ?
C6 C7 1.385(3) . ?
C6 H6 0.9500 . ?
C9 C8 1.399(2) . ?
C9 C10 1.508(2) . ?
C8 C7 1.383(3) . ?
C8 H8 0.9500 . ?
C7 H7 0.9500 . ?
C10 C11 1.523(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.518(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C19 1.398(2) . ?
C14 C15 1.404(2) . ?
C14 N3_1 1.440(2) . ?
C15 C16 1.391(2) . ?
C15 C22 1.513(2) . ?
C16 C17 1.385(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.402(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.512(3) . ?
Si1 C10_1 1.818(2) . ?
Si1 C51 1.867(2) . ?
Si1 C49 1.867(2) . ?
Si1 C50 1.869(2) . ?
C21 C20 1.530(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C22 C23 1.524(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C29 C30 1.397(2) . ?
C29 C34 1.403(3) . ?
C29 N2_1 1.441(2) . ?
Si2 C104 1.8197(18) . ?
Si2 C102 1.867(2) . ?
Si2 C100 1.868(2) . ?
Si2 C101 1.871(2) . ?
C30 C31 1.400(3) . ?
C30 C37 1.511(3) . ?
C31 C32 1.373(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.380(3) . ?
C32 H32 0.9500 . ?
C34 C35_31 1.39(3) . ?
C34 C33 1.396(3) . ?
C34 C35_3 1.542(7) . ?
C33 H33 0.9500 . ?
C35_3 C36_31 1.460(13) . ?
C35_3 C36_3 1.525(8) . ?
C35_3 H35A_3 0.9900 . ?
C35_3 H35B_3 0.9900 . ?
C36_3 C36_31 0.833(14) . ?
C36_3 C35_31 1.42(3) . ?
C36_3 H36A_3 0.9800 . ?
C36_3 H36B_3 0.9800 . ?
C36_3 H36C_3 0.9800 . ?
C35_31 C36_31 1.47(3) . ?
C35_31 H35A_31 0.9900 . ?
C35_31 H35B_31 0.9900 . ?
C36_31 H36A_31 0.9800 . ?
C36_31 H36B_31 0.9800 . ?
C36_31 H36C_31 0.9800 . ?
C37 C38 1.520(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.406(2) . ?
C39 N1_1 1.412(2) . ?
C39 C44 1.420(2) . ?
C40 C41 1.396(3) . ?
C40 C47 1.513(3) . ?
C41 C42 1.381(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.389(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.389(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.521(3) . ?
C45 C46 1.524(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.526(3) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C55 C60 1.398(2) . ?
C55 C56 1.405(2) . ?
C55 N3_2 1.439(2) . ?
C56 C57 1.392(2) . ?
C56 C63 1.513(2) . ?
C57 C58 1.392(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.385(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.398(2) . ?
C59 H59 0.9500 . ?
C60 C61 1.515(2) . ?
C61 C62 1.514(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.524(2) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C70 1.399(2) . ?
C65 C66 1.405(2) . ?
C65 N4_2 1.442(2) . ?
C66 C67 1.396(2) . ?
C66 C73 1.509(2) . ?
C67 C68 1.384(3) . ?
C67 H67 0.9500 . ?
C68 C69 1.387(3) . ?
C68 H68 0.9500 . ?
C69 C70 1.397(2) . ?
C69 H69 0.9500 . ?
C70 C71 1.515(2) . ?
C71 C72 1.523(2) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.525(2) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C80 C81 1.399(2) . ?
C80 C85 1.406(2) . ?
C80 N2_2 1.443(2) . ?
C81 C82 1.397(2) . ?
C81 C88 1.508(2) . ?
C82 C83 1.379(3) . ?
C82 H82 0.9500 . ?
C83 C84 1.386(3) . ?
C83 H83 0.9500 . ?
C84 C85 1.394(3) . ?
C84 H84 0.9500 . ?
C85 C86 1.506(3) . ?
C86 C87 1.532(3) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 C89 1.530(3) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 C91 1.410(2) . ?
C90 C95 1.412(2) . ?
C90 N1_2 1.412(2) . ?
C91 C92 1.400(3) . ?
C91 C98 1.516(3) . ?
C92 C93 1.379(3) . ?
C92 H92 0.9500 . ?
C93 C94 1.381(3) . ?
C93 H93 0.9500 . ?
C94 C95 1.398(2) . ?
C94 H94 0.9500 . ?
C95 C96 1.513(3) . ?
C96 C97 1.521(3) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 C99 1.528(3) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10C 0.9800 . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
C101 H10G 0.9800 . ?
C101 H10H 0.9800 . ?
C102 H10I 0.9800 . ?
C102 H10J 0.9800 . ?
C102 H10K 0.9800 . ?
C103 C104 1.214(2) . ?
C103 B1_2 1.617(2) . ?
B1_1 N1_1 1.543(2) . ?
B1_1 C9_1 1.616(2) . ?
B1_1 C3_1 1.621(2) . ?
B1_1 C1_1 1.645(2) . ?
C1_1 B2_1 1.583(2) . ?
C1_1 H1A_1 0.9900 . ?
C1_1 H1AB_1 0.9900 . ?
N1_1 C5_1 1.441(2) . ?
B2_1 C2_1 1.482(2) . ?
B2_1 C6_1 1.594(2) . ?
C2_1 C3_1 1.401(2) . ?
C2_1 H2_1 0.9500 . ?
N3_1 C6_1 1.335(2) . ?
N3_1 C7_1 1.478(2) . ?
C3_1 N2_1 1.343(2) . ?
N4_1 C6_1 1.336(2) . ?
N4_1 C8_1 1.475(2) . ?
C4_1 N2_1 1.475(2) . ?
C4_1 C5_1 1.523(2) . ?
C4_1 H4A_1 0.9900 . ?
C4_1 H4AB_1 0.9900 . ?
C5_1 H5A_1 0.9900 . ?
C5_1 H5AB_1 0.9900 . ?
C7_1 C8_1 1.531(2) . ?
C7_1 H7A_1 0.9900 . ?
C7_1 H7AB_1 0.9900 . ?
C8_1 H8A_1 0.9900 . ?
C8_1 H8AB_1 0.9900 . ?
C10_1 C9_1 1.221(3) . ?
B1_2 N1_2 1.540(2) . ?
B1_2 C3_2 1.626(2) . ?
B1_2 C1_2 1.643(2) . ?
C1_2 B2_2 1.582(2) . ?
C1_2 H1A_2 0.9900 . ?
C1_2 H1AB_2 0.9900 . ?
N1_2 C5_2 1.439(2) . ?
B2_2 C2_2 1.485(2) . ?
B2_2 C6_2 1.593(2) . ?
C2_2 C3_2 1.401(2) . ?
C2_2 H2_2 0.9500 . ?
N3_2 C6_2 1.333(2) . ?
N3_2 C7_2 1.480(2) . ?
C3_2 N2_2 1.344(2) . ?
N4_2 C6_2 1.336(2) . ?
N4_2 C8_2 1.479(2) . ?
C5_2 C4_2 1.521(2) . ?
C5_2 H5A_2 0.9900 . ?
C5_2 H5AB_2 0.9900 . ?
C7_2 C8_2 1.531(2) . ?
C7_2 H7A_2 0.9900 . ?
C7_2 H7AB_2 0.9900 . ?
C8_2 H8A_2 0.9900 . ?
C8_2 H8AB_2 0.9900 . ?
C4_2 N2_2 1.474(2) . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4AB_2 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 C4 C5 123.45(15) . . ?
C9 C4 N4_1 118.16(14) . . ?
C5 C4 N4_1 118.20(14) . . ?
C6 C5 C4 117.24(15) . . ?
C6 C5 C12 122.68(16) . . ?
C4 C5 C12 120.07(14) . . ?
C7 C6 C5 120.52(17) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C4 C9 C8 117.07(16) . . ?
C4 C9 C10 120.77(15) . . ?
C8 C9 C10 122.16(15) . . ?
C7 C8 C9 120.62(16) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C8 C7 C6 121.03(16) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C9 C10 C11 115.80(16) . . ?
C9 C10 H10A 108.3 . . ?
C11 C10 H10A 108.3 . . ?
C9 C10 H10B 108.3 . . ?
C11 C10 H10B 108.3 . . ?
H10A C10 H10B 107.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C5 C12 C13 115.92(15) . . ?
C5 C12 H12A 108.3 . . ?
C13 C12 H12A 108.3 . . ?
C5 C12 H12B 108.3 . . ?
C13 C12 H12B 108.3 . . ?
H12A C12 H12B 107.4 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 123.37(15) . . ?
C19 C14 N3_1 118.89(15) . . ?
C15 C14 N3_1 117.53(15) . . ?
C16 C15 C14 117.16(16) . . ?
C16 C15 C22 122.47(16) . . ?
C14 C15 C22 120.36(15) . . ?
C17 C16 C15 120.98(17) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C18 C17 C16 120.68(17) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 120.80(17) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C14 C19 C18 116.99(16) . . ?
C14 C19 C20 122.39(15) . . ?
C18 C19 C20 120.61(16) . . ?
C10_1 Si1 C51 112.05(10) . . ?
C10_1 Si1 C49 108.36(9) . . ?
C51 Si1 C49 108.87(12) . . ?
C10_1 Si1 C50 109.71(10) . . ?
C51 Si1 C50 107.74(13) . . ?
C49 Si1 C50 110.11(11) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C20 C21 113.78(16) . . ?
C19 C20 H20A 108.8 . . ?
C21 C20 H20A 108.8 . . ?
C19 C20 H20B 108.8 . . ?
C21 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C15 C22 C23 115.49(15) . . ?
C15 C22 H22A 108.4 . . ?
C23 C22 H22A 108.4 . . ?
C15 C22 H22B 108.4 . . ?
C23 C22 H22B 108.4 . . ?
H22A C22 H22B 107.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C30 C29 C34 121.65(16) . . ?
C30 C29 N2_1 118.83(16) . . ?
C34 C29 N2_1 119.50(15) . . ?
C104 Si2 C102 108.05(9) . . ?
C104 Si2 C100 110.77(9) . . ?
C102 Si2 C100 109.66(10) . . ?
C104 Si2 C101 110.73(9) . . ?
C102 Si2 C101 110.32(10) . . ?
C100 Si2 C101 107.32(10) . . ?
C29 C30 C31 117.65(17) . . ?
C29 C30 C37 122.89(16) . . ?
C31 C30 C37 119.44(17) . . ?
C32 C31 C30 121.66(18) . . ?
C32 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
C31 C32 C33 119.79(17) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C35_31 C34 C33 122.5(13) . . ?
C35_31 C34 C29 118.9(13) . . ?
C33 C34 C29 118.07(17) . . ?
C35_31 C34 C35_3 9.5(13) . . ?
C33 C34 C35_3 118.8(3) . . ?
C29 C34 C35_3 123.1(3) . . ?
C32 C33 C34 121.10(19) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 H33 119.4 . . ?
C36_31 C35_3 C36_3 32.3(6) . . ?
C36_31 C35_3 C34 116.0(6) . . ?
C36_3 C35_3 C34 110.3(4) . . ?
C36_31 C35_3 H35A_3 128.6 . . ?
C36_3 C35_3 H35A_3 109.6 . . ?
C34 C35_3 H35A_3 109.6 . . ?
C36_31 C35_3 H35B_3 78.2 . . ?
C36_3 C35_3 H35B_3 109.6 . . ?
C34 C35_3 H35B_3 109.6 . . ?
H35A_3 C35_3 H35B_3 108.1 . . ?
C36_31 C36_3 C35_31 76.9(14) . . ?
C36_31 C36_3 C35_3 69.6(9) . . ?
C35_31 C36_3 C35_3 10.3(11) . . ?
C36_31 C36_3 H36A_3 80.3 . . ?
C35_31 C36_3 H36A_3 118.7 . . ?
C35_3 C36_3 H36A_3 109.5 . . ?
C36_31 C36_3 H36B_3 169.5 . . ?
C35_31 C36_3 H36B_3 100.9 . . ?
C35_3 C36_3 H36B_3 109.5 . . ?
H36A_3 C36_3 H36B_3 109.5 . . ?
C36_31 C36_3 H36C_3 62.3 . . ?
C35_31 C36_3 H36C_3 108.3 . . ?
C35_3 C36_3 H36C_3 109.5 . . ?
H36A_3 C36_3 H36C_3 109.5 . . ?
H36B_3 C36_3 H36C_3 109.5 . . ?
C34 C35_31 C36_3 126.8(19) . . ?
C34 C35_31 C36_31 125(2) . . ?
C36_3 C35_31 C36_31 33.4(9) . . ?
C34 C35_31 H35A_31 106.0 . . ?
C36_3 C35_31 H35A_31 125.3 . . ?
C36_31 C35_31 H35A_31 106.0 . . ?
C34 C35_31 H35B_31 106.0 . . ?
C36_3 C35_31 H35B_31 74.3 . . ?
C36_31 C35_31 H35B_31 106.0 . . ?
H35A_31 C35_31 H35B_31 106.3 . . ?
C36_3 C36_31 C35_3 78.1(9) . . ?
C36_3 C36_31 C35_31 69.7(14) . . ?
C35_3 C36_31 C35_31 11.1(10) . . ?
C36_3 C36_31 H36A_31 72.0 . . ?
C35_3 C36_31 H36A_31 106.6 . . ?
C35_31 C36_31 H36A_31 109.5 . . ?
C36_3 C36_31 H36B_31 69.9 . . ?
C35_3 C36_31 H36B_31 120.1 . . ?
C35_31 C36_31 H36B_31 109.5 . . ?
H36A_31 C36_31 H36B_31 109.5 . . ?
C36_3 C36_31 H36C_31 178.6 . . ?
C35_3 C36_31 H36C_31 101.2 . . ?
C35_31 C36_31 H36C_31 109.5 . . ?
H36A_31 C36_31 H36C_31 109.5 . . ?
H36B_31 C36_31 H36C_31 109.5 . . ?
C30 C37 C38 113.21(18) . . ?
C30 C37 H37A 108.9 . . ?
C38 C37 H37A 108.9 . . ?
C30 C37 H37B 108.9 . . ?
C38 C37 H37B 108.9 . . ?
H37A C37 H37B 107.7 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 N1_1 120.79(15) . . ?
C40 C39 C44 119.98(15) . . ?
N1_1 C39 C44 119.23(15) . . ?
C41 C40 C39 119.13(17) . . ?
C41 C40 C47 118.93(17) . . ?
C39 C40 C47 121.93(16) . . ?
C42 C41 C40 120.97(19) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C41 C42 C43 119.90(17) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 C44 121.16(18) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 H43 119.4 . . ?
C43 C44 C39 118.82(17) . . ?
C43 C44 C45 122.86(17) . . ?
C39 C44 C45 118.32(15) . . ?
C44 C45 C46 116.63(17) . . ?
C44 C45 H45A 108.1 . . ?
C46 C45 H45A 108.1 . . ?
C44 C45 H45B 108.1 . . ?
C46 C45 H45B 108.1 . . ?
H45A C45 H45B 107.3 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C40 C47 C48 113.34(16) . . ?
C40 C47 H47A 108.9 . . ?
C48 C47 H47A 108.9 . . ?
C40 C47 H47B 108.9 . . ?
C48 C47 H47B 108.9 . . ?
H47A C47 H47B 107.7 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si1 C49 H49A 109.5 . . ?
Si1 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
Si1 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si1 C50 H50A 109.5 . . ?
Si1 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
Si1 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si1 C51 H51A 109.5 . . ?
Si1 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
Si1 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C60 C55 C56 123.18(15) . . ?
C60 C55 N3_2 118.67(14) . . ?
C56 C55 N3_2 117.98(14) . . ?
C57 C56 C55 117.43(15) . . ?
C57 C56 C63 122.39(15) . . ?
C55 C56 C63 120.18(14) . . ?
C56 C57 C58 120.68(16) . . ?
C56 C57 H57 119.7 . . ?
C58 C57 H57 119.7 . . ?
C59 C58 C57 120.55(16) . . ?
C59 C58 H58 119.7 . . ?
C57 C58 H58 119.7 . . ?
C58 C59 C60 120.99(17) . . ?
C58 C59 H59 119.5 . . ?
C60 C59 H59 119.5 . . ?
C55 C60 C59 117.17(15) . . ?
C55 C60 C61 121.41(15) . . ?
C59 C60 C61 121.38(16) . . ?
C62 C61 C60 115.22(15) . . ?
C62 C61 H61A 108.5 . . ?
C60 C61 H61A 108.5 . . ?
C62 C61 H61B 108.5 . . ?
C60 C61 H61B 108.5 . . ?
H61A C61 H61B 107.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C56 C63 C64 115.70(15) . . ?
C56 C63 H63A 108.4 . . ?
C64 C63 H63A 108.4 . . ?
C56 C63 H63B 108.4 . . ?
C64 C63 H63B 108.4 . . ?
H63A C63 H63B 107.4 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C70 C65 C66 123.46(15) . . ?
C70 C65 N4_2 118.61(14) . . ?
C66 C65 N4_2 117.84(15) . . ?
C67 C66 C65 116.93(16) . . ?
C67 C66 C73 122.69(15) . . ?
C65 C66 C73 120.37(15) . . ?
C68 C67 C66 120.84(16) . . ?
C68 C67 H67 119.6 . . ?
C66 C67 H67 119.6 . . ?
C67 C68 C69 120.99(16) . . ?
C67 C68 H68 119.5 . . ?
C69 C68 H68 119.5 . . ?
C68 C69 C70 120.55(17) . . ?
C68 C69 H69 119.7 . . ?
C70 C69 H69 119.7 . . ?
C69 C70 C65 117.22(16) . . ?
C69 C70 C71 122.82(16) . . ?
C65 C70 C71 119.96(14) . . ?
C70 C71 C72 115.76(15) . . ?
C70 C71 H71A 108.3 . . ?
C72 C71 H71A 108.3 . . ?
C70 C71 H71B 108.3 . . ?
C72 C71 H71B 108.3 . . ?
H71A C71 H71B 107.4 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C66 C73 C74 116.03(16) . . ?
C66 C73 H73A 108.3 . . ?
C74 C73 H73A 108.3 . . ?
C66 C73 H73B 108.3 . . ?
C74 C73 H73B 108.3 . . ?
H73A C73 H73B 107.4 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C81 C80 C85 121.33(16) . . ?
C81 C80 N2_2 119.45(15) . . ?
C85 C80 N2_2 119.11(15) . . ?
C82 C81 C80 118.12(16) . . ?
C82 C81 C88 118.76(16) . . ?
C80 C81 C88 123.12(15) . . ?
C83 C82 C81 121.43(18) . . ?
C83 C82 H82 119.3 . . ?
C81 C82 H82 119.3 . . ?
C82 C83 C84 119.70(17) . . ?
C82 C83 H83 120.1 . . ?
C84 C83 H83 120.1 . . ?
C83 C84 C85 121.09(18) . . ?
C83 C84 H84 119.5 . . ?
C85 C84 H84 119.5 . . ?
C84 C85 C80 118.27(17) . . ?
C84 C85 C86 119.74(17) . . ?
C80 C85 C86 121.96(16) . . ?
C85 C86 C87 112.01(16) . . ?
C85 C86 H86A 109.2 . . ?
C87 C86 H86A 109.2 . . ?
C85 C86 H86B 109.2 . . ?
C87 C86 H86B 109.2 . . ?
H86A C86 H86B 107.9 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C81 C88 C89 111.90(15) . . ?
C81 C88 H88A 109.2 . . ?
C89 C88 H88A 109.2 . . ?
C81 C88 H88B 109.2 . . ?
C89 C88 H88B 109.2 . . ?
H88A C88 H88B 107.9 . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C91 C90 C95 119.79(15) . . ?
C91 C90 N1_2 120.68(15) . . ?
C95 C90 N1_2 119.51(15) . . ?
C92 C91 C90 118.77(17) . . ?
C92 C91 C98 119.55(17) . . ?
C90 C91 C98 121.68(16) . . ?
C93 C92 C91 121.43(18) . . ?
C93 C92 H92 119.3 . . ?
C91 C92 H92 119.3 . . ?
C92 C93 C94 119.68(17) . . ?
C92 C93 H93 120.2 . . ?
C94 C93 H93 120.2 . . ?
C93 C94 C95 121.11(17) . . ?
C93 C94 H94 119.4 . . ?
C95 C94 H94 119.4 . . ?
C94 C95 C90 119.11(17) . . ?
C94 C95 C96 119.65(16) . . ?
C90 C95 C96 121.23(15) . . ?
C95 C96 C97 113.85(17) . . ?
C95 C96 H96A 108.8 . . ?
C97 C96 H96A 108.8 . . ?
C95 C96 H96B 108.8 . . ?
C97 C96 H96B 108.8 . . ?
H96A C96 H96B 107.7 . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C91 C98 C99 113.16(16) . . ?
C91 C98 H98A 108.9 . . ?
C99 C98 H98A 108.9 . . ?
C91 C98 H98B 108.9 . . ?
C99 C98 H98B 108.9 . . ?
H98A C98 H98B 107.8 . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
Si2 C100 H10C 109.5 . . ?
Si2 C100 H10D 109.5 . . ?
H10C C100 H10D 109.5 . . ?
Si2 C100 H10E 109.5 . . ?
H10C C100 H10E 109.5 . . ?
H10D C100 H10E 109.5 . . ?
Si2 C101 H10F 109.5 . . ?
Si2 C101 H10G 109.5 . . ?
H10F C101 H10G 109.5 . . ?
Si2 C101 H10H 109.5 . . ?
H10F C101 H10H 109.5 . . ?
H10G C101 H10H 109.5 . . ?
Si2 C102 H10I 109.5 . . ?
Si2 C102 H10J 109.5 . . ?
H10I C102 H10J 109.5 . . ?
Si2 C102 H10K 109.5 . . ?
H10I C102 H10K 109.5 . . ?
H10J C102 H10K 109.5 . . ?
C104 C103 B1_2 178.63(17) . . ?
C103 C104 Si2 176.93(16) . . ?
N1_1 B1_1 C9_1 110.41(14) . . ?
N1_1 B1_1 C3_1 107.00(13) . . ?
C9_1 B1_1 C3_1 108.43(13) . . ?
N1_1 B1_1 C1_1 118.05(14) . . ?
C9_1 B1_1 C1_1 110.21(14) . . ?
C3_1 B1_1 C1_1 102.02(13) . . ?
B2_1 C1_1 B1_1 101.31(13) . . ?
B2_1 C1_1 H1A_1 111.5 . . ?
B1_1 C1_1 H1A_1 111.5 . . ?
B2_1 C1_1 H1AB_1 111.5 . . ?
B1_1 C1_1 H1AB_1 111.5 . . ?
H1A_1 C1_1 H1AB_1 109.3 . . ?
C39 N1_1 C5_1 115.91(13) . . ?
C39 N1_1 B1_1 123.96(13) . . ?
C5_1 N1_1 B1_1 119.21(13) . . ?
C2_1 B2_1 C1_1 114.11(15) . . ?
C2_1 B2_1 C6_1 126.41(15) . . ?
C1_1 B2_1 C6_1 119.47(14) . . ?
C3_1 C2_1 B2_1 106.90(14) . . ?
C3_1 C2_1 H2_1 126.6 . . ?
B2_1 C2_1 H2_1 126.6 . . ?
C6_1 N3_1 C14 126.81(14) . . ?
C6_1 N3_1 C7_1 112.44(13) . . ?
C14 N3_1 C7_1 119.83(13) . . ?
N2_1 C3_1 C2_1 127.65(15) . . ?
N2_1 C3_1 B1_1 118.32(14) . . ?
C2_1 C3_1 B1_1 114.00(14) . . ?
C6_1 N4_1 C4 126.96(14) . . ?
C6_1 N4_1 C8_1 112.44(13) . . ?
C4 N4_1 C8_1 119.87(13) . . ?
N2_1 C4_1 C5_1 111.42(13) . . ?
N2_1 C4_1 H4A_1 109.3 . . ?
C5_1 C4_1 H4A_1 109.3 . . ?
N2_1 C4_1 H4AB_1 109.3 . . ?
C5_1 C4_1 H4AB_1 109.3 . . ?
H4A_1 C4_1 H4AB_1 108.0 . . ?
N1_1 C5_1 C4_1 111.89(13) . . ?
N1_1 C5_1 H5A_1 109.2 . . ?
C4_1 C5_1 H5A_1 109.2 . . ?
N1_1 C5_1 H5AB_1 109.2 . . ?
C4_1 C5_1 H5AB_1 109.2 . . ?
H5A_1 C5_1 H5AB_1 107.9 . . ?
N3_1 C6_1 N4_1 109.29(14) . . ?
N3_1 C6_1 B2_1 125.22(14) . . ?
N4_1 C6_1 B2_1 125.19(14) . . ?
N3_1 C7_1 C8_1 102.29(13) . . ?
N3_1 C7_1 H7A_1 111.3 . . ?
C8_1 C7_1 H7A_1 111.3 . . ?
N3_1 C7_1 H7AB_1 111.3 . . ?
C8_1 C7_1 H7AB_1 111.3 . . ?
H7A_1 C7_1 H7AB_1 109.2 . . ?
N4_1 C8_1 C7_1 102.52(13) . . ?
N4_1 C8_1 H8A_1 111.3 . . ?
C7_1 C8_1 H8A_1 111.3 . . ?
N4_1 C8_1 H8AB_1 111.3 . . ?
C7_1 C8_1 H8AB_1 111.3 . . ?
H8A_1 C8_1 H8AB_1 109.2 . . ?
C9_1 C10_1 Si1 170.72(18) . . ?
C10_1 C9_1 B1_1 175.26(18) . . ?
C3_1 N2_1 C29 123.92(14) . . ?
C3_1 N2_1 C4_1 116.50(13) . . ?
C29 N2_1 C4_1 118.79(13) . . ?
N1_2 B1_2 C103 111.98(13) . . ?
N1_2 B1_2 C3_2 107.86(13) . . ?
C103 B1_2 C3_2 105.41(13) . . ?
N1_2 B1_2 C1_2 118.77(13) . . ?
C103 B1_2 C1_2 109.48(13) . . ?
C3_2 B1_2 C1_2 102.03(13) . . ?
B2_2 C1_2 B1_2 101.09(13) . . ?
B2_2 C1_2 H1A_2 111.6 . . ?
B1_2 C1_2 H1A_2 111.6 . . ?
B2_2 C1_2 H1AB_2 111.6 . . ?
B1_2 C1_2 H1AB_2 111.6 . . ?
H1A_2 C1_2 H1AB_2 109.4 . . ?
C90 N1_2 C5_2 114.64(13) . . ?
C90 N1_2 B1_2 124.82(13) . . ?
C5_2 N1_2 B1_2 119.33(13) . . ?
C2_2 B2_2 C1_2 114.20(14) . . ?
C2_2 B2_2 C6_2 125.90(14) . . ?
C1_2 B2_2 C6_2 119.88(14) . . ?
C3_2 C2_2 B2_2 106.80(14) . . ?
C3_2 C2_2 H2_2 126.6 . . ?
B2_2 C2_2 H2_2 126.6 . . ?
C6_2 N3_2 C55 125.90(13) . . ?
C6_2 N3_2 C7_2 112.11(13) . . ?
C55 N3_2 C7_2 120.32(13) . . ?
N2_2 C3_2 C2_2 127.68(15) . . ?
N2_2 C3_2 B1_2 118.68(14) . . ?
C2_2 C3_2 B1_2 113.64(14) . . ?
C6_2 N4_2 C65 125.81(14) . . ?
C6_2 N4_2 C8_2 111.99(13) . . ?
C65 N4_2 C8_2 121.02(13) . . ?
N1_2 C5_2 C4_2 111.63(13) . . ?
N1_2 C5_2 H5A_2 109.3 . . ?
C4_2 C5_2 H5A_2 109.3 . . ?
N1_2 C5_2 H5AB_2 109.3 . . ?
C4_2 C5_2 H5AB_2 109.3 . . ?
H5A_2 C5_2 H5AB_2 108.0 . . ?
N3_2 C6_2 N4_2 109.45(14) . . ?
N3_2 C6_2 B2_2 125.23(13) . . ?
N4_2 C6_2 B2_2 125.06(14) . . ?
N3_2 C7_2 C8_2 101.94(13) . . ?
N3_2 C7_2 H7A_2 111.4 . . ?
C8_2 C7_2 H7A_2 111.4 . . ?
N3_2 C7_2 H7AB_2 111.4 . . ?
C8_2 C7_2 H7AB_2 111.4 . . ?
H7A_2 C7_2 H7AB_2 109.2 . . ?
N4_2 C8_2 C7_2 102.12(13) . . ?
N4_2 C8_2 H8A_2 111.3 . . ?
C7_2 C8_2 H8A_2 111.3 . . ?
N4_2 C8_2 H8AB_2 111.3 . . ?
C7_2 C8_2 H8AB_2 111.3 . . ?
H8A_2 C8_2 H8AB_2 109.2 . . ?
N2_2 C4_2 C5_2 111.61(13) . . ?
N2_2 C4_2 H4A_2 109.3 . . ?
C5_2 C4_2 H4A_2 109.3 . . ?
N2_2 C4_2 H4AB_2 109.3 . . ?
C5_2 C4_2 H4AB_2 109.3 . . ?
H4A_2 C4_2 H4AB_2 108.0 . . ?
C3_2 N2_2 C80 125.22(14) . . ?
C3_2 N2_2 C4_2 116.32(13) . . ?
C80 N2_2 C4_2 117.59(13) . . ?

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
C9 C4 C5 C6 -2.2(3) . . . . ?
N4_1 C4 C5 C6 172.70(15) . . . . ?
C9 C4 C5 C12 177.24(16) . . . . ?
N4_1 C4 C5 C12 -7.8(2) . . . . ?
C4 C5 C6 C7 0.1(3) . . . . ?
C12 C5 C6 C7 -179.36(17) . . . . ?
C5 C4 C9 C8 2.2(3) . . . . ?
N4_1 C4 C9 C8 -172.75(15) . . . . ?
C5 C4 C9 C10 -178.25(16) . . . . ?
N4_1 C4 C9 C10 6.8(2) . . . . ?
C4 C9 C8 C7 0.0(3) . . . . ?
C10 C9 C8 C7 -179.57(18) . . . . ?
C9 C8 C7 C6 -2.0(3) . . . . ?
C5 C6 C7 C8 2.0(3) . . . . ?
C4 C9 C10 C11 157.95(17) . . . . ?
C8 C9 C10 C11 -22.5(3) . . . . ?
C6 C5 C12 C13 0.4(3) . . . . ?
C4 C5 C12 C13 -179.07(16) . . . . ?
C19 C14 C15 C16 0.1(2) . . . . ?
N3_1 C14 C15 C16 -174.55(15) . . . . ?
C19 C14 C15 C22 179.14(16) . . . . ?
N3_1 C14 C15 C22 4.5(2) . . . . ?
C14 C15 C16 C17 1.1(3) . . . . ?
C22 C15 C16 C17 -177.95(17) . . . . ?
C15 C16 C17 C18 -1.7(3) . . . . ?
C16 C17 C18 C19 1.2(3) . . . . ?
C15 C14 C19 C18 -0.6(3) . . . . ?
N3_1 C14 C19 C18 173.96(15) . . . . ?
C15 C14 C19 C20 -179.33(16) . . . . ?
N3_1 C14 C19 C20 -4.8(2) . . . . ?
C17 C18 C19 C14 0.0(3) . . . . ?
C17 C18 C19 C20 178.72(17) . . . . ?
C14 C19 C20 C21 -130.05(18) . . . . ?
C18 C19 C20 C21 51.3(2) . . . . ?
C16 C15 C22 C23 -1.5(2) . . . . ?
C14 C15 C22 C23 179.49(16) . . . . ?
C34 C29 C30 C31 -3.0(3) . . . . ?
N2_1 C29 C30 C31 178.67(15) . . . . ?
C34 C29 C30 C37 175.28(17) . . . . ?
N2_1 C29 C30 C37 -3.0(3) . . . . ?
C29 C30 C31 C32 2.8(3) . . . . ?
C37 C30 C31 C32 -175.61(18) . . . . ?
C30 C31 C32 C33 -0.5(3) . . . . ?
C30 C29 C34 C35_31 172.4(13) . . . . ?
N2_1 C29 C34 C35_31 -9.3(13) . . . . ?
C30 C29 C34 C33 1.1(3) . . . . ?
N2_1 C29 C34 C33 179.39(15) . . . . ?
C30 C29 C34 C35_3 -177.7(3) . . . . ?
N2_1 C29 C34 C35_3 0.6(4) . . . . ?
C31 C32 C33 C34 -1.5(3) . . . . ?
C35_31 C34 C33 C32 -169.7(13) . . . . ?
C29 C34 C33 C32 1.2(3) . . . . ?
C35_3 C34 C33 C32 -179.9(3) . . . . ?
C35_31 C34 C35_3 C36_31 -65(9) . . . . ?
C33 C34 C35_3 C36_31 49.8(10) . . . . ?
C29 C34 C35_3 C36_31 -131.4(9) . . . . ?
C35_31 C34 C35_3 C36_3 -31(9) . . . . ?
C33 C34 C35_3 C36_3 84.5(5) . . . . ?
C29 C34 C35_3 C36_3 -96.7(5) . . . . ?
C34 C35_3 C36_3 C36_31 -106.8(10) . . . . ?
C36_31 C35_3 C36_3 C35_31 134(9) . . . . ?
C34 C35_3 C36_3 C35_31 27(8) . . . . ?
C33 C34 C35_31 C36_3 70(3) . . . . ?
C29 C34 C35_31 C36_3 -101(2) . . . . ?
C35_3 C34 C35_31 C36_3 140(12) . . . . ?
C33 C34 C35_31 C36_31 29(3) . . . . ?
C29 C34 C35_31 C36_31 -142(2) . . . . ?
C35_3 C34 C35_31 C36_31 99(10) . . . . ?
C36_31 C36_3 C35_31 C34 -100(3) . . . . ?
C35_3 C36_3 C35_31 C34 -143(11) . . . . ?
C35_3 C36_3 C35_31 C36_31 -44(8) . . . . ?
C35_31 C36_3 C36_31 C35_3 -7.6(13) . . . . ?
C35_3 C36_3 C36_31 C35_31 7.6(13) . . . . ?
C34 C35_3 C36_31 C36_3 87.2(10) . . . . ?
C36_3 C35_3 C36_31 C35_31 -40(8) . . . . ?
C34 C35_3 C36_31 C35_31 47(8) . . . . ?
C34 C35_31 C36_31 C36_3 105(2) . . . . ?
C34 C35_31 C36_31 C35_3 -117(9) . . . . ?
C36_3 C35_31 C36_31 C35_3 138(8) . . . . ?
C29 C30 C37 C38 108.9(2) . . . . ?
C31 C30 C37 C38 -72.8(2) . . . . ?
N1_1 C39 C40 C41 177.11(16) . . . . ?
C44 C39 C40 C41 -2.3(3) . . . . ?
N1_1 C39 C40 C47 -1.9(3) . . . . ?
C44 C39 C40 C47 178.64(17) . . . . ?
C39 C40 C41 C42 1.3(3) . . . . ?
C47 C40 C41 C42 -179.61(18) . . . . ?
C40 C41 C42 C43 0.2(3) . . . . ?
C41 C42 C43 C44 -0.8(3) . . . . ?
C42 C43 C44 C39 -0.2(3) . . . . ?
C42 C43 C44 C45 -179.73(18) . . . . ?
C40 C39 C44 C43 1.8(3) . . . . ?
N1_1 C39 C44 C43 -177.65(16) . . . . ?
C40 C39 C44 C45 -178.70(16) . . . . ?
N1_1 C39 C44 C45 1.9(2) . . . . ?
C43 C44 C45 C46 6.6(3) . . . . ?
C39 C44 C45 C46 -172.93(17) . . . . ?
C41 C40 C47 C48 72.5(2) . . . . ?
C39 C40 C47 C48 -108.5(2) . . . . ?
C60 C55 C56 C57 0.7(2) . . . . ?
N3_2 C55 C56 C57 175.91(14) . . . . ?
C60 C55 C56 C63 -178.61(16) . . . . ?
N3_2 C55 C56 C63 -3.4(2) . . . . ?
C55 C56 C57 C58 -0.8(2) . . . . ?
C63 C56 C57 C58 178.49(16) . . . . ?
C56 C57 C58 C59 0.8(3) . . . . ?
C57 C58 C59 C60 -0.5(3) . . . . ?
C56 C55 C60 C59 -0.5(2) . . . . ?
N3_2 C55 C60 C59 -175.66(15) . . . . ?
C56 C55 C60 C61 177.25(15) . . . . ?
N3_2 C55 C60 C61 2.1(2) . . . . ?
C58 C59 C60 C55 0.4(3) . . . . ?
C58 C59 C60 C61 -177.37(17) . . . . ?
C55 C60 C61 C62 144.78(18) . . . . ?
C59 C60 C61 C62 -37.6(2) . . . . ?
C57 C56 C63 C64 -1.3(2) . . . . ?
C55 C56 C63 C64 178.00(15) . . . . ?
C70 C65 C66 C67 -0.7(3) . . . . ?
N4_2 C65 C66 C67 175.98(15) . . . . ?
C70 C65 C66 C73 178.07(16) . . . . ?
N4_2 C65 C66 C73 -5.2(2) . . . . ?
C65 C66 C67 C68 0.8(3) . . . . ?
C73 C66 C67 C68 -177.98(17) . . . . ?
C66 C67 C68 C69 -0.1(3) . . . . ?
C67 C68 C69 C70 -0.7(3) . . . . ?
C68 C69 C70 C65 0.7(3) . . . . ?
C68 C69 C70 C71 -179.31(17) . . . . ?
C66 C65 C70 C69 0.0(3) . . . . ?
N4_2 C65 C70 C69 -176.71(15) . . . . ?
C66 C65 C70 C71 -179.98(15) . . . . ?
N4_2 C65 C70 C71 3.3(2) . . . . ?
C69 C70 C71 C72 2.3(3) . . . . ?
C65 C70 C71 C72 -177.70(16) . . . . ?
C67 C66 C73 C74 2.1(3) . . . . ?
C65 C66 C73 C74 -176.69(16) . . . . ?
C85 C80 C81 C82 2.2(3) . . . . ?
N2_2 C80 C81 C82 178.42(15) . . . . ?
C85 C80 C81 C88 -177.68(16) . . . . ?
N2_2 C80 C81 C88 -1.5(2) . . . . ?
C80 C81 C82 C83 -2.0(3) . . . . ?
C88 C81 C82 C83 177.89(17) . . . . ?
C81 C82 C83 C84 0.2(3) . . . . ?
C82 C83 C84 C85 1.5(3) . . . . ?
C83 C84 C85 C80 -1.3(3) . . . . ?
C83 C84 C85 C86 176.79(18) . . . . ?
C81 C80 C85 C84 -0.6(3) . . . . ?
N2_2 C80 C85 C84 -176.81(16) . . . . ?
C81 C80 C85 C86 -178.66(16) . . . . ?
N2_2 C80 C85 C86 5.1(3) . . . . ?
C84 C85 C86 C87 -95.1(2) . . . . ?
C80 C85 C86 C87 82.9(2) . . . . ?
C82 C81 C88 C89 71.6(2) . . . . ?
C80 C81 C88 C89 -108.44(19) . . . . ?
C95 C90 C91 C92 3.6(3) . . . . ?
N1_2 C90 C91 C92 -177.92(15) . . . . ?
C95 C90 C91 C98 -176.87(16) . . . . ?
N1_2 C90 C91 C98 1.7(3) . . . . ?
C90 C91 C92 C93 -2.6(3) . . . . ?
C98 C91 C92 C93 177.85(17) . . . . ?
C91 C92 C93 C94 -0.2(3) . . . . ?
C92 C93 C94 C95 2.0(3) . . . . ?
C93 C94 C95 C90 -1.0(3) . . . . ?
C93 C94 C95 C96 178.16(17) . . . . ?
C91 C90 C95 C94 -1.8(2) . . . . ?
N1_2 C90 C95 C94 179.62(15) . . . . ?
C91 C90 C95 C96 179.04(16) . . . . ?
N1_2 C90 C95 C96 0.5(2) . . . . ?
C94 C95 C96 C97 -75.4(2) . . . . ?
C90 C95 C96 C97 103.7(2) . . . . ?
C92 C91 C98 C99 -63.9(2) . . . . ?
C90 C91 C98 C99 116.55(19) . . . . ?
N1_1 B1_1 C1_1 B2_1 128.72(15) . . . . ?
C9_1 B1_1 C1_1 B2_1 -103.17(15) . . . . ?
C3_1 B1_1 C1_1 B2_1 11.85(15) . . . . ?
C40 C39 N1_1 C5_1 87.01(19) . . . . ?
C44 C39 N1_1 C5_1 -93.55(19) . . . . ?
C40 C39 N1_1 B1_1 -81.9(2) . . . . ?
C44 C39 N1_1 B1_1 97.57(19) . . . . ?
C9_1 B1_1 N1_1 C39 -107.96(18) . . . . ?
C3_1 B1_1 N1_1 C39 134.24(16) . . . . ?
C1_1 B1_1 N1_1 C39 20.1(2) . . . . ?
C9_1 B1_1 N1_1 C5_1 83.50(18) . . . . ?
C3_1 B1_1 N1_1 C5_1 -34.30(19) . . . . ?
C1_1 B1_1 N1_1 C5_1 -148.48(15) . . . . ?
B1_1 C1_1 B2_1 C2_1 -9.68(18) . . . . ?
B1_1 C1_1 B2_1 C6_1 171.36(14) . . . . ?
C1_1 B2_1 C2_1 C3_1 2.44(19) . . . . ?
C6_1 B2_1 C2_1 C3_1 -178.68(15) . . . . ?
C19 C14 N3_1 C6_1 87.1(2) . . . . ?
C15 C14 N3_1 C6_1 -98.0(2) . . . . ?
C19 C14 N3_1 C7_1 -81.0(2) . . . . ?
C15 C14 N3_1 C7_1 93.89(19) . . . . ?
B2_1 C2_1 C3_1 N2_1 -171.31(16) . . . . ?
B2_1 C2_1 C3_1 B1_1 6.56(19) . . . . ?
N1_1 B1_1 C3_1 N2_1 41.22(19) . . . . ?
C9_1 B1_1 C3_1 N2_1 -77.87(18) . . . . ?
C1_1 B1_1 C3_1 N2_1 165.82(14) . . . . ?
N1_1 B1_1 C3_1 C2_1 -136.85(14) . . . . ?
C9_1 B1_1 C3_1 C2_1 104.05(16) . . . . ?
C1_1 B1_1 C3_1 C2_1 -12.26(18) . . . . ?
C9 C4 N4_1 C6_1 -106.34(19) . . . . ?
C5 C4 N4_1 C6_1 78.4(2) . . . . ?
C9 C4 N4_1 C8_1 84.18(19) . . . . ?
C5 C4 N4_1 C8_1 -91.04(19) . . . . ?
C39 N1_1 C5_1 C4_1 -179.34(14) . . . . ?
B1_1 N1_1 C5_1 C4_1 -9.9(2) . . . . ?
N2_1 C4_1 C5_1 N1_1 54.43(19) . . . . ?
C14 N3_1 C6_1 N4_1 -173.19(15) . . . . ?
C7_1 N3_1 C6_1 N4_1 -4.34(19) . . . . ?
C14 N3_1 C6_1 B2_1 0.8(3) . . . . ?
C7_1 N3_1 C6_1 B2_1 169.65(15) . . . . ?
C4 N4_1 C6_1 N3_1 -172.87(14) . . . . ?
C8_1 N4_1 C6_1 N3_1 -2.73(18) . . . . ?
C4 N4_1 C6_1 B2_1 13.1(2) . . . . ?
C8_1 N4_1 C6_1 B2_1 -176.72(15) . . . . ?
C2_1 B2_1 C6_1 N3_1 71.2(2) . . . . ?
C1_1 B2_1 C6_1 N3_1 -109.98(18) . . . . ?
C2_1 B2_1 C6_1 N4_1 -115.76(19) . . . . ?
C1_1 B2_1 C6_1 N4_1 63.1(2) . . . . ?
C6_1 N3_1 C7_1 C8_1 9.02(19) . . . . ?
C14 N3_1 C7_1 C8_1 178.74(14) . . . . ?
C6_1 N4_1 C8_1 C7_1 8.09(18) . . . . ?
C4 N4_1 C8_1 C7_1 179.00(14) . . . . ?
N3_1 C7_1 C8_1 N4_1 -9.53(17) . . . . ?
C2_1 C3_1 N2_1 C29 -12.7(3) . . . . ?
B1_1 C3_1 N2_1 C29 169.48(15) . . . . ?
C2_1 C3_1 N2_1 C4_1 177.67(16) . . . . ?
B1_1 C3_1 N2_1 C4_1 -0.1(2) . . . . ?
C30 C29 N2_1 C3_1 -74.8(2) . . . . ?
C34 C29 N2_1 C3_1 106.9(2) . . . . ?
C30 C29 N2_1 C4_1 94.57(19) . . . . ?
C34 C29 N2_1 C4_1 -83.8(2) . . . . ?
C5_1 C4_1 N2_1 C3_1 -49.5(2) . . . . ?
C5_1 C4_1 N2_1 C29 140.36(15) . . . . ?
N1_2 B1_2 C1_2 B2_2 -132.05(15) . . . . ?
C103 B1_2 C1_2 B2_2 97.62(14) . . . . ?
C3_2 B1_2 C1_2 B2_2 -13.70(15) . . . . ?
C91 C90 N1_2 C5_2 -86.35(19) . . . . ?
C95 C90 N1_2 C5_2 92.18(19) . . . . ?
C91 C90 N1_2 B1_2 80.9(2) . . . . ?
C95 C90 N1_2 B1_2 -100.54(19) . . . . ?
C103 B1_2 N1_2 C90 106.50(18) . . . . ?
C3_2 B1_2 N1_2 C90 -137.97(16) . . . . ?
C1_2 B1_2 N1_2 C90 -22.7(2) . . . . ?
C103 B1_2 N1_2 C5_2 -86.77(18) . . . . ?
C3_2 B1_2 N1_2 C5_2 28.77(19) . . . . ?
C1_2 B1_2 N1_2 C5_2 144.04(15) . . . . ?
B1_2 C1_2 B2_2 C2_2 11.09(17) . . . . ?
B1_2 C1_2 B2_2 C6_2 -170.58(13) . . . . ?
C1_2 B2_2 C2_2 C3_2 -2.64(18) . . . . ?
C6_2 B2_2 C2_2 C3_2 179.15(14) . . . . ?
C60 C55 N3_2 C6_2 -85.3(2) . . . . ?
C56 C55 N3_2 C6_2 99.26(19) . . . . ?
C60 C55 N3_2 C7_2 78.8(2) . . . . ?
C56 C55 N3_2 C7_2 -96.65(18) . . . . ?
B2_2 C2_2 C3_2 N2_2 172.08(15) . . . . ?
B2_2 C2_2 C3_2 B1_2 -7.72(18) . . . . ?
N1_2 B1_2 C3_2 N2_2 -39.68(19) . . . . ?
C103 B1_2 C3_2 N2_2 80.10(17) . . . . ?
C1_2 B1_2 C3_2 N2_2 -165.54(13) . . . . ?
N1_2 B1_2 C3_2 C2_2 140.14(14) . . . . ?
C103 B1_2 C3_2 C2_2 -100.08(15) . . . . ?
C1_2 B1_2 C3_2 C2_2 14.28(17) . . . . ?
C70 C65 N4_2 C6_2 -76.5(2) . . . . ?
C66 C65 N4_2 C6_2 106.61(18) . . . . ?
C70 C65 N4_2 C8_2 90.07(19) . . . . ?
C66 C65 N4_2 C8_2 -86.82(19) . . . . ?
C90 N1_2 C5_2 C4_2 -176.25(14) . . . . ?
B1_2 N1_2 C5_2 C4_2 15.7(2) . . . . ?
C55 N3_2 C6_2 N4_2 171.21(14) . . . . ?
C7_2 N3_2 C6_2 N4_2 6.01(19) . . . . ?
C55 N3_2 C6_2 B2_2 -3.2(2) . . . . ?
C7_2 N3_2 C6_2 B2_2 -168.37(15) . . . . ?
C65 N4_2 C6_2 N3_2 172.40(14) . . . . ?
C8_2 N4_2 C6_2 N3_2 4.80(18) . . . . ?
C65 N4_2 C6_2 B2_2 -13.2(2) . . . . ?
C8_2 N4_2 C6_2 B2_2 179.19(14) . . . . ?
C2_2 B2_2 C6_2 N3_2 -75.9(2) . . . . ?
C1_2 B2_2 C6_2 N3_2 106.01(18) . . . . ?
C2_2 B2_2 C6_2 N4_2 110.60(19) . . . . ?
C1_2 B2_2 C6_2 N4_2 -67.5(2) . . . . ?
C6_2 N3_2 C7_2 C8_2 -13.45(18) . . . . ?
C55 N3_2 C7_2 C8_2 -179.58(14) . . . . ?
C6_2 N4_2 C8_2 C7_2 -12.74(18) . . . . ?
C65 N4_2 C8_2 C7_2 178.98(14) . . . . ?
N3_2 C7_2 C8_2 N4_2 14.60(16) . . . . ?
N1_2 C5_2 C4_2 N2_2 -57.13(19) . . . . ?
C2_2 C3_2 N2_2 C80 12.8(3) . . . . ?
B1_2 C3_2 N2_2 C80 -167.43(14) . . . . ?
C2_2 C3_2 N2_2 C4_2 -178.19(15) . . . . ?
B1_2 C3_2 N2_2 C4_2 1.6(2) . . . . ?
C81 C80 N2_2 C3_2 74.9(2) . . . . ?
C85 C80 N2_2 C3_2 -108.82(19) . . . . ?
C81 C80 N2_2 C4_2 -93.99(18) . . . . ?
C85 C80 N2_2 C4_2 82.3(2) . . . . ?
C5_2 C4_2 N2_2 C3_2 48.13(19) . . . . ?
C5_2 C4_2 N2_2 C80 -141.98(15) . . . . ?

_refine_diff_density_max         0.384
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.046


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_ToBr050_a
_database_code_depnum_ccdc_archive 'CCDC 1907161'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2019-05-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_ToBr050_a           
;
PROBLEM: The value of Rint is greater than 0.12
RESPONSE: Poorly diffracting crystal
;
_vrf_PLAT220_ToBr050_a           
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        3.9 Ratio
RESPONSE: Possible disorder that was not solved
;
_vrf_PLAT222_ToBr050_a           
;
PROBLEM: Non-Solv.  Resd 1  H   Uiso(max)/Uiso(min) Range        4.1 Ratio
RESPONSE: Possible disorder that was not solved
;
_vrf_PLAT341_ToBr050_a           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.00739 Ang.
RESPONSE: Poorly diffracting crystal
;
_vrf_PLAT977_ToBr050_a           
;
PROBLEM: Check Negative Difference Density on H18A_4           -0.36 eA-3
RESPONSE: Possible disorder that was not solved
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C70 H80 B2 Fe2 N4, 0.5(C6 H6)'
_chemical_formula_sum            'C73 H83 B2 Fe2 N4'
_chemical_formula_weight         1149.75

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'
B B 0.0013 0.0007 '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'
Fe Fe 0.3463 0.8444 '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                   13.254(3)
_cell_length_b                   13.786(3)
_cell_length_c                   18.567(4)
_cell_angle_alpha                75.387(7)
_cell_angle_beta                 80.073(8)
_cell_angle_gamma                64.354(6)
_cell_volume                     2951.7(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4961
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      20.60


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Oxford Cryostream 700).
;
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_F_000             1222
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.207
_exptl_crystal_size_mid          0.159
_exptl_crystal_size_min          0.111
_exptl_absorpt_coefficient_mu    0.540
_shelx_estimated_absorpt_T_min   0.897
_shelx_estimated_absorpt_T_max   0.943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6398
_exptl_absorpt_correction_T_max  0.7454
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 0.00 -1.00 0.0510
-1.00 -1.00 0.00 0.1130
1.00 1.00 0.00 0.0260
0.00 1.00 1.00 0.0300
0.00 -1.00 -1.00 0.0610
0.00 -1.00 0.00 0.0800
1.00 -1.00 -1.00 0.0700
1.00 1.00 -1.00 0.0220
0.00 1.00 0.00 0.0210
0.00 1.00 -1.00 0.0170
-1.00 1.00 0.00 0.0520
0.00 -1.00 1.00 0.0930
1.00 -1.00 0.00 0.0760
-1.00 1.00 -1.00 0.0410
1.00 0.00 0.00 0.0620
-1.00 0.00 0.00 0.0700
0.00 0.00 -1.00 0.0230
0.00 0.00 1.00 0.0780
-1.00 0.00 -1.00 0.0570
1.00 0.00 1.00 0.0780
-1.00 -1.00 -1.00 0.0690

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            65261
_diffrn_reflns_av_unetI/netI     0.1034
_diffrn_reflns_av_R_equivalents  0.1275
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.136
_diffrn_reflns_theta_max         26.018
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11628
_reflns_number_gt                7380
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.38A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.38A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.

The asymmetric unit contains 0.5 benzene molecules positioned on an inversion centre.
The ring-expanded moiety of the molecule displays two disorders. One ethyl substituent (C27 C28) is twofold disordered in C28 refined to a 56:44 ratio. The two protons on C27 were also modelled as disordered using parts 1 and -1. The Dep substituent C11 > C20 (RESI 4 and 5 Dep) was fully disordered over two position refined to a 57:43 ratio. The benzene ring in these residues was modelled with AFIX 66 and the ADPs restrained using SIMU 0.005.  


;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0710P)²+2.8764P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11628
_refine_ls_number_parameters     814
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.1202
_refine_ls_R_factor_gt           0.0672
_refine_ls_wR_factor_ref         0.1773
_refine_ls_wR_factor_gt          0.1544
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.001
_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
B2_1 B 0.3519(4) 0.1756(4) 0.7525(3) 0.0177(10) Uani 1 1 d . . . . .
C2_1 C 0.4299(3) 0.2005(3) 0.6815(2) 0.0215(9) Uani 1 1 d . . . . .
H2A_1 H 0.509738 0.150209 0.687857 0.026 Uiso 1 1 calc R U . . .
H2AB_1 H 0.407307 0.193734 0.635538 0.026 Uiso 1 1 calc R U . . .
N2_1 N 0.4178(3) 0.3820(3) 0.6029(2) 0.0306(9) Uani 1 1 d . . . . .
C3_1 C 0.4098(4) 0.3202(3) 0.6792(2) 0.0221(9) Uani 1 1 d . . . . .
N3_1 N 0.3070(3) -0.0016(2) 0.80195(19) 0.0189(7) Uani 1 1 d . . . . .
C4_1 C 0.3826(4) 0.4984(3) 0.6022(3) 0.0361(12) Uani 1 1 d . . . . .
H4A_1 H 0.395849 0.536723 0.551160 0.043 Uiso 1 1 calc R U . . .
H4AB_1 H 0.427697 0.506420 0.635833 0.043 Uiso 1 1 calc R U . . .
N4_1 N 0.4822(3) -0.0279(3) 0.79473(19) 0.0204(8) Uani 1 1 d . . . . .
C5_1 C 0.2601(4) 0.5498(3) 0.6273(3) 0.0336(12) Uani 1 1 d . . . . .
H5A_1 H 0.242717 0.623251 0.636562 0.040 Uiso 1 1 calc R U . . .
H5AB_1 H 0.215365 0.560580 0.586165 0.040 Uiso 1 1 calc R U . . .
C6_1 C 0.3777(3) 0.0482(3) 0.7841(2) 0.0163(8) Uani 1 1 d . . . . .
C7_1 C 0.3693(3) -0.1226(3) 0.8153(3) 0.0249(10) Uani 1 1 d . . . . .
H7A_1 H 0.373074 -0.151715 0.770884 0.030 Uiso 1 1 calc R U . . .
H7AB_1 H 0.334582 -0.158923 0.858713 0.030 Uiso 1 1 calc R U . . .
C8_1 C 0.4833(4) -0.1378(3) 0.8306(3) 0.0244(10) Uani 1 1 d . . . . .
H8A_1 H 0.492145 -0.154755 0.884815 0.029 Uiso 1 1 calc R U . . .
H8AB_1 H 0.543717 -0.196527 0.807278 0.029 Uiso 1 1 calc R U . . .
C9_1 C 0.4829(4) 0.3233(3) 0.7303(3) 0.0235(10) Uani 1 1 d . . . . .
C10_1 C 0.5351(4) 0.3315(3) 0.7726(3) 0.0262(10) Uani 1 1 d . . . . .
C11_4 C 0.4825(11) 0.3307(11) 0.5422(7) 0.034(3) Uani 0.577(15) 1 d G U P A 1
C12_4 C 0.5980(11) 0.2753(12) 0.5461(7) 0.039(2) Uani 0.577(15) 1 d G U P A 1
C13_4 C 0.6636(8) 0.2209(11) 0.4897(7) 0.047(3) Uani 0.577(15) 1 d G U P A 1
H13_4 H 0.742567 0.183075 0.492378 0.057 Uiso 0.577(15) 1 calc R U P A 1
C14_4 C 0.6136(9) 0.2220(9) 0.4294(6) 0.052(3) Uani 0.577(15) 1 d G U P A 1
H14_4 H 0.658417 0.184785 0.390880 0.063 Uiso 0.577(15) 1 calc R U P A 1
C15_4 C 0.4981(9) 0.2774(9) 0.4255(6) 0.048(3) Uani 0.577(15) 1 d G U P A 1
H15_4 H 0.463888 0.278055 0.384314 0.058 Uiso 0.577(15) 1 calc R U P A 1
C16_4 C 0.4325(8) 0.3317(9) 0.4819(8) 0.046(3) Uani 0.577(15) 1 d G U P A 1
C17_4 C 0.6642(15) 0.2582(10) 0.6014(10) 0.038(3) Uani 0.577(15) 1 d . U P A 1
H17A_4 H 0.653151 0.202397 0.643584 0.046 Uiso 0.577(15) 1 calc R U P A 1
H17B_4 H 0.637748 0.327359 0.619601 0.046 Uiso 0.577(15) 1 calc R U P A 1
C18_4 C 0.7870(10) 0.2212(10) 0.5794(7) 0.041(3) Uani 0.577(15) 1 d . U P A 1
H18A_4 H 0.829531 0.169174 0.621483 0.061 Uiso 0.577(15) 1 calc R U P A 1
H18B_4 H 0.806332 0.284888 0.565800 0.061 Uiso 0.577(15) 1 calc R U P A 1
H18C_4 H 0.805731 0.185332 0.536692 0.061 Uiso 0.577(15) 1 calc R U P A 1
C19_4 C 0.3000(11) 0.3882(10) 0.4780(7) 0.053(3) Uani 0.577(15) 1 d . U P A 1
H19A_4 H 0.275219 0.339635 0.461457 0.063 Uiso 0.577(15) 1 calc R U P A 1
H19B_4 H 0.263523 0.398927 0.528304 0.063 Uiso 0.577(15) 1 calc R U P A 1
C20_4 C 0.2631(10) 0.5031(10) 0.4218(6) 0.062(3) Uani 0.577(15) 1 d . U P A 1
H20A_4 H 0.181862 0.534401 0.417645 0.092 Uiso 0.577(15) 1 calc R U P A 1
H20B_4 H 0.302189 0.492938 0.372635 0.092 Uiso 0.577(15) 1 calc R U P A 1
H20C_4 H 0.282273 0.553113 0.440353 0.092 Uiso 0.577(15) 1 calc R U P A 1
C11_5 C 0.4875(16) 0.3335(16) 0.5412(9) 0.041(4) Uani 0.423(15) 1 d G U P A -1
C12_5 C 0.6015(15) 0.2659(17) 0.5375(9) 0.040(3) Uani 0.423(15) 1 d G U P A -1
C13_5 C 0.6506(10) 0.2164(15) 0.4763(9) 0.035(3) Uani 0.423(15) 1 d G U P A -1
H13_5 H 0.728443 0.170190 0.473702 0.042 Uiso 0.423(15) 1 calc R U P A -1
C14_5 C 0.5858(11) 0.2345(12) 0.4189(7) 0.039(3) Uani 0.423(15) 1 d G U P A -1
H14_5 H 0.619353 0.200677 0.377053 0.046 Uiso 0.423(15) 1 calc R U P A -1
C15_5 C 0.4719(11) 0.3021(12) 0.4226(9) 0.046(3) Uani 0.423(15) 1 d G U P A -1
H15_5 H 0.427564 0.314520 0.383409 0.055 Uiso 0.423(15) 1 calc R U P A -1
C16_5 C 0.4227(11) 0.3517(14) 0.4838(10) 0.047(3) Uani 0.423(15) 1 d G U P A -1
C17_5 C 0.665(2) 0.2856(16) 0.6054(14) 0.048(4) Uani 0.423(15) 1 d . U P A -1
H17A_5 H 0.625439 0.363420 0.610280 0.057 Uiso 0.423(15) 1 calc R U P A -1
H17B_5 H 0.652842 0.240395 0.653811 0.057 Uiso 0.423(15) 1 calc R U P A -1
C18_5 C 0.7892(16) 0.2594(14) 0.5929(10) 0.053(4) Uani 0.423(15) 1 d . U P A -1
H18A_5 H 0.805827 0.307031 0.615852 0.079 Uiso 0.423(15) 1 calc R U P A -1
H18B_5 H 0.810256 0.271719 0.539215 0.079 Uiso 0.423(15) 1 calc R U P A -1
H18C_5 H 0.831872 0.182420 0.615558 0.079 Uiso 0.423(15) 1 calc R U P A -1
C19_5 C 0.3095(14) 0.4300(14) 0.4802(9) 0.050(4) Uani 0.423(15) 1 d . U P A -1
H19A_5 H 0.307019 0.503852 0.476856 0.060 Uiso 0.423(15) 1 calc R U P A -1
H19B_5 H 0.265901 0.412848 0.526731 0.060 Uiso 0.423(15) 1 calc R U P A -1
C20_5 C 0.2572(13) 0.4320(15) 0.4164(8) 0.059(4) Uani 0.423(15) 1 d . U P A -1
H20A_5 H 0.181823 0.491519 0.413821 0.089 Uiso 0.423(15) 1 calc R U P A -1
H20B_5 H 0.251799 0.361663 0.422229 0.089 Uiso 0.423(15) 1 calc R U P A -1
H20C_5 H 0.302765 0.444040 0.370376 0.089 Uiso 0.423(15) 1 calc R U P A -1
C21_1 C 0.1123(4) 0.5491(3) 0.7206(2) 0.0235(10) Uani 1 1 d . . . . .
C22_1 C 0.0221(4) 0.5403(4) 0.6975(3) 0.0314(11) Uani 1 1 d . . . . .
C23_1 C -0.0859(4) 0.6045(4) 0.7218(3) 0.0406(13) Uani 1 1 d . . . . .
H23_1 H -0.147609 0.598736 0.706654 0.049 Uiso 1 1 calc R U . . .
C24_1 C -0.1059(4) 0.6773(4) 0.7680(3) 0.0386(13) Uani 1 1 d . . . . .
H24_1 H -0.180350 0.719463 0.785272 0.046 Uiso 1 1 calc R U . . .
C25_1 C -0.0171(4) 0.6874(3) 0.7881(3) 0.0330(11) Uani 1 1 d . . . . .
H25_1 H -0.030713 0.737480 0.819276 0.040 Uiso 1 1 calc R U . . .
C26_1 C 0.0918(4) 0.6266(3) 0.7643(3) 0.0268(10) Uani 1 1 d . . . . .
C27_1 C 0.0388(5) 0.4640(5) 0.6472(3) 0.0478(14) Uani 1 1 d . . . . .
H27A_1 H 0.005914 0.507256 0.599218 0.057 Uiso 0.565(11) 1 calc R U P B 1
H27B_1 H 0.120108 0.421772 0.636636 0.057 Uiso 0.565(11) 1 calc R U P B 1
H27C_1 H -0.012622 0.426721 0.665808 0.057 Uiso 0.435(11) 1 calc R U P B -1
H27D_1 H 0.116585 0.406863 0.649552 0.057 Uiso 0.435(11) 1 calc R U P B -1
C28A_1 C -0.0141(10) 0.3879(8) 0.6818(6) 0.060(4) Uani 0.565(11) 1 d . . P B 1
H28A_1 H -0.009939 0.344700 0.645888 0.090 Uiso 0.565(11) 1 calc R U P B 1
H28B_1 H -0.092951 0.429559 0.696880 0.090 Uiso 0.565(11) 1 calc R U P B 1
H28C_1 H 0.025039 0.338403 0.725797 0.090 Uiso 0.565(11) 1 calc R U P B 1
C28B_1 C 0.0177(12) 0.5224(14) 0.5648(7) 0.063(5) Uani 0.435(11) 1 d . . P B -1
H28D_1 H 0.035892 0.467598 0.534272 0.094 Uiso 0.435(11) 1 calc R U P B -1
H28E_1 H 0.065254 0.563003 0.546670 0.094 Uiso 0.435(11) 1 calc R U P B -1
H28F_1 H -0.061331 0.573577 0.561167 0.094 Uiso 0.435(11) 1 calc R U P B -1
C29_1 C 0.1854(4) 0.6468(4) 0.7841(3) 0.0343(11) Uani 1 1 d . . . . .
H29A_1 H 0.258158 0.591009 0.768422 0.041 Uiso 1 1 calc R U . . .
H29B_1 H 0.181887 0.637877 0.838953 0.041 Uiso 1 1 calc R U . . .
C30_1 C 0.1802(5) 0.7626(4) 0.7469(3) 0.0419(13) Uani 1 1 d . . . . .
H30A_1 H 0.242254 0.771815 0.762075 0.063 Uiso 1 1 calc R U . . .
H30B_1 H 0.108654 0.818323 0.762632 0.063 Uiso 1 1 calc R U . . .
H30C_1 H 0.186233 0.771128 0.692539 0.063 Uiso 1 1 calc R U . . .
C31_1 C 0.1916(3) 0.0448(3) 0.7841(2) 0.0221(9) Uani 1 1 d . . . . .
C32_1 C 0.1666(4) 0.0856(4) 0.7093(3) 0.0293(11) Uani 1 1 d . . . . .
C33_1 C 0.0531(4) 0.1283(4) 0.6957(3) 0.0425(13) Uani 1 1 d . . . . .
H33_1 H 0.032123 0.156951 0.645771 0.051 Uiso 1 1 calc R U . . .
C34_1 C -0.0284(4) 0.1298(4) 0.7522(3) 0.0395(13) Uani 1 1 d . . . . .
H34_1 H -0.104965 0.162677 0.741455 0.047 Uiso 1 1 calc R U . . .
C35_1 C 0.0001(4) 0.0842(4) 0.8244(3) 0.0342(12) Uani 1 1 d . . . . .
H35_1 H -0.057040 0.084322 0.863066 0.041 Uiso 1 1 calc R U . . .
C36_1 C 0.1118(4) 0.0375(3) 0.8419(3) 0.0241(10) Uani 1 1 d . . . . .
C37_1 C 0.2520(4) 0.0784(4) 0.6442(3) 0.0323(11) Uani 1 1 d . . . . .
H37A_1 H 0.256707 0.021203 0.618895 0.039 Uiso 1 1 calc R U . . .
H37B_1 H 0.326258 0.054762 0.662977 0.039 Uiso 1 1 calc R U . . .
C38_1 C 0.2266(5) 0.1868(4) 0.5866(3) 0.0506(15) Uani 1 1 d . . . . .
H38A_1 H 0.287665 0.176838 0.547192 0.076 Uiso 1 1 calc R U . . .
H38B_1 H 0.219798 0.244505 0.611303 0.076 Uiso 1 1 calc R U . . .
H38C_1 H 0.156025 0.207903 0.564662 0.076 Uiso 1 1 calc R U . . .
C39_1 C 0.1353(4) -0.0206(3) 0.9209(3) 0.0263(10) Uani 1 1 d . . . . .
H39A_1 H 0.084598 0.027886 0.955068 0.032 Uiso 1 1 calc R U . . .
H39B_1 H 0.213522 -0.037199 0.928994 0.032 Uiso 1 1 calc R U . . .
C40_1 C 0.1185(4) -0.1283(4) 0.9390(3) 0.0369(12) Uani 1 1 d . . . . .
H40A_1 H 0.126186 -0.160353 0.992287 0.055 Uiso 1 1 calc R U . . .
H40B_1 H 0.175229 -0.180078 0.909708 0.055 Uiso 1 1 calc R U . . .
H40C_1 H 0.043504 -0.112893 0.926448 0.055 Uiso 1 1 calc R U . . .
C41_1 C 0.5872(3) -0.0177(3) 0.7753(2) 0.0223(9) Uani 1 1 d . . . . .
C42_1 C 0.6246(3) 0.0258(3) 0.8198(2) 0.0234(9) Uani 1 1 d . . . . .
C43_1 C 0.7281(4) 0.0319(4) 0.7976(3) 0.0295(11) Uani 1 1 d . . . . .
H43_1 H 0.755524 0.062943 0.825823 0.035 Uiso 1 1 calc R U . . .
C44_1 C 0.7913(4) -0.0060(4) 0.7356(3) 0.0332(11) Uani 1 1 d . . . . .
H44_1 H 0.861974 -0.001905 0.722054 0.040 Uiso 1 1 calc R U . . .
C45_1 C 0.7533(4) -0.0499(4) 0.6930(3) 0.0318(11) Uani 1 1 d . . . . .
H45_1 H 0.797788 -0.075715 0.650270 0.038 Uiso 1 1 calc R U . . .
C46_1 C 0.6503(3) -0.0566(3) 0.7119(2) 0.0228(9) Uani 1 1 d . . . . .
C47_1 C 0.5544(4) 0.0687(4) 0.8869(2) 0.0279(10) Uani 1 1 d . . . . .
H47A_1 H 0.498764 0.036001 0.903102 0.033 Uiso 1 1 calc R U . . .
H47B_1 H 0.512544 0.149259 0.872527 0.033 Uiso 1 1 calc R U . . .
C48_1 C 0.6229(4) 0.0436(4) 0.9522(3) 0.0331(11) Uani 1 1 d . . . . .
H48A_1 H 0.572460 0.071089 0.994642 0.050 Uiso 1 1 calc R U . . .
H48B_1 H 0.675044 0.079527 0.937639 0.050 Uiso 1 1 calc R U . . .
H48C_1 H 0.665325 -0.035945 0.966478 0.050 Uiso 1 1 calc R U . . .
C49_1 C 0.6101(4) -0.1029(4) 0.6619(3) 0.0336(11) Uani 1 1 d . . . . .
H49A_1 H 0.663430 -0.180110 0.662216 0.040 Uiso 1 1 calc R U . . .
H49B_1 H 0.536304 -0.102906 0.683104 0.040 Uiso 1 1 calc R U . . .
C50_1 C 0.5991(6) -0.0411(5) 0.5827(3) 0.0581(17) Uani 1 1 d . . . . .
H50A_1 H 0.567008 -0.071940 0.555235 0.087 Uiso 1 1 calc R U . . .
H50B_1 H 0.673240 -0.047509 0.559260 0.087 Uiso 1 1 calc R U . . .
H50C_1 H 0.549722 0.036420 0.581708 0.087 Uiso 1 1 calc R U . . .
B1_1 B 0.2868(4) 0.3707(4) 0.7205(3) 0.0209(10) Uani 1 1 d . . . . .
N1_1 N 0.2236(3) 0.4861(3) 0.6954(2) 0.0256(8) Uani 1 1 d . . . . .
C1_1 C 0.2667(3) 0.2756(3) 0.7776(2) 0.0172(9) Uani 1 1 d . . . . .
C1_2 C 0.1876(3) 0.2749(3) 0.8439(2) 0.0185(9) Uani 1 1 d . . . . .
Fe1_2 Fe 0.17926(5) 0.32021(5) 0.94565(3) 0.01884(16) Uani 1 1 d . . . . .
C2_2 C 0.0790(3) 0.3570(3) 0.8617(2) 0.0193(9) Uani 1 1 d . . . . .
H2_2 H 0.042924 0.427572 0.831539 0.023 Uiso 1 1 calc R U . . .
C3_2 C 0.0345(4) 0.3148(3) 0.9320(2) 0.0254(10) Uani 1 1 d . . . . .
H3_2 H -0.036422 0.351854 0.956322 0.030 Uiso 1 1 calc R U . . .
C4_2 C 0.1143(4) 0.2086(3) 0.9591(2) 0.0241(10) Uani 1 1 d . . . . .
H4_2 H 0.106533 0.161251 1.004692 0.029 Uiso 1 1 calc R U . . .
C5_2 C 0.2075(3) 0.1852(3) 0.9067(2) 0.0197(9) Uani 1 1 d . . . . .
H5_2 H 0.274022 0.119402 0.912154 0.024 Uiso 1 1 calc R U . . .
C6_2 C 0.2874(4) 0.3939(3) 0.9325(3) 0.0257(10) Uani 1 1 d . . . . .
H6_2 H 0.326346 0.413031 0.887146 0.031 Uiso 1 1 calc R U . . .
C7_2 C 0.1798(4) 0.4618(3) 0.9611(2) 0.0244(10) Uani 1 1 d . . . . .
H7_2 H 0.134259 0.534595 0.938082 0.029 Uiso 1 1 calc R U . . .
C8_2 C 0.1521(4) 0.4019(3) 1.0303(3) 0.0271(10) Uani 1 1 d . . . . .
H8_2 H 0.085018 0.427718 1.061361 0.032 Uiso 1 1 calc R U . . .
C9_2 C 0.2423(4) 0.2970(4) 1.0444(3) 0.0259(10) Uani 1 1 d . . . . .
H9_2 H 0.246455 0.239851 1.086567 0.031 Uiso 1 1 calc R U . . .
C10_2 C 0.3256(4) 0.2927(4) 0.9840(3) 0.0264(10) Uani 1 1 d . . . . .
H10_2 H 0.395277 0.231947 0.979096 0.032 Uiso 1 1 calc R U . . .
C1_3 C 0.6076(4) 0.3303(3) 0.8224(3) 0.0261(10) Uani 1 1 d . . . . .
Fe1_3 Fe 0.61119(5) 0.45995(5) 0.85427(4) 0.02481(18) Uani 1 1 d . . . . .
C2_3 C 0.5894(4) 0.3194(3) 0.9016(3) 0.0309(11) Uani 1 1 d . . . . .
H2_3 H 0.524971 0.314556 0.931004 0.037 Uiso 1 1 calc R U . . .
C3_3 C 0.6838(4) 0.3172(3) 0.9287(3) 0.0338(12) Uani 1 1 d . . . . .
H3_3 H 0.693938 0.310303 0.979454 0.041 Uiso 1 1 calc R U . . .
C4_3 C 0.7604(4) 0.3270(4) 0.8672(3) 0.0371(12) Uani 1 1 d . . . . .
H4_3 H 0.831121 0.327601 0.869517 0.045 Uiso 1 1 calc R U . . .
C5_3 C 0.7140(4) 0.3357(3) 0.8014(3) 0.0305(11) Uani 1 1 d . . . . .
H5_3 H 0.747810 0.343669 0.752059 0.037 Uiso 1 1 calc R U . . .
C6_3 C 0.5013(4) 0.5998(3) 0.7948(3) 0.0334(12) Uani 1 1 d . . . . .
H6_3 H 0.459903 0.604949 0.755971 0.040 Uiso 1 1 calc R U . . .
C7_3 C 0.4652(4) 0.5900(3) 0.8718(3) 0.0351(12) Uani 1 1 d . . . . .
H7_3 H 0.395868 0.587270 0.893538 0.042 Uiso 1 1 calc R U . . .
C8_3 C 0.5513(5) 0.5851(4) 0.9104(3) 0.0384(13) Uani 1 1 d . . . . .
H8_3 H 0.549777 0.578844 0.962679 0.046 Uiso 1 1 calc R U . . .
C9_3 C 0.6397(4) 0.5910(3) 0.8575(3) 0.0356(12) Uani 1 1 d . . . . .
H9_3 H 0.708336 0.589038 0.867980 0.043 Uiso 1 1 calc R U . . .
C10_3 C 0.6081(4) 0.6006(3) 0.7856(3) 0.0314(11) Uani 1 1 d . . . . .
H10_3 H 0.651654 0.606449 0.739689 0.038 Uiso 1 1 calc R U . . .
C1_9 C -0.0589(5) 1.0217(6) 0.4392(4) 0.0634(18) Uani 1 1 d . . . . .
H1_9 H -0.099666 1.035605 0.397688 0.076 Uiso 1 1 calc R U . . .
C2_9 C -0.0555(5) 0.9362(6) 0.4991(4) 0.0636(19) Uani 1 1 d . . . . .
H2_9 H -0.094160 0.892488 0.498010 0.076 Uiso 1 1 calc R U . . .
C3_9 C 0.0041(5) 0.9138(5) 0.5605(4) 0.0589(17) Uani 1 1 d . . . . .
H3_9 H 0.006607 0.855274 0.601307 0.071 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
B2_1 C1_1 1.479(6) . ?
B2_1 C2_1 1.591(6) . ?
B2_1 C6_1 1.606(6) . ?
C2_1 C3_1 1.543(5) . ?
C2_1 H2A_1 0.9900 . ?
C2_1 H2AB_1 0.9900 . ?
N2_1 C11_4 1.432(9) . ?
N2_1 C11_5 1.449(12) . ?
N2_1 C4_1 1.462(5) . ?
N2_1 C3_1 1.469(5) . ?
C3_1 C9_1 1.490(6) . ?
C3_1 B1_1 1.609(6) . ?
N3_1 C6_1 1.339(5) . ?
N3_1 C31_1 1.442(5) . ?
N3_1 C7_1 1.482(5) . ?
C4_1 C5_1 1.505(6) . ?
C4_1 H4A_1 0.9900 . ?
C4_1 H4AB_1 0.9900 . ?
N4_1 C6_1 1.338(5) . ?
N4_1 C41_1 1.435(5) . ?
N4_1 C8_1 1.487(5) . ?
C5_1 N1_1 1.484(6) . ?
C5_1 H5A_1 0.9900 . ?
C5_1 H5AB_1 0.9900 . ?
C7_1 C8_1 1.500(6) . ?
C7_1 H7A_1 0.9900 . ?
C7_1 H7AB_1 0.9900 . ?
C8_1 H8A_1 0.9900 . ?
C8_1 H8AB_1 0.9900 . ?
C9_1 C10_1 1.185(6) . ?
C10_1 C1_3 1.437(6) . ?
C11_4 C16_5 1.35(3) . ?
C11_4 C12_4 1.3900 . ?
C11_4 C16_4 1.3900 . ?
C11_4 C12_5 1.44(3) . ?
C12_4 C11_5 1.34(3) . ?
C12_4 C17_4 1.37(2) . ?
C12_4 C13_4 1.3900 . ?
C12_4 C17_5 1.60(3) . ?
C12_4 C13_5 1.60(2) . ?
C13_4 C12_5 1.20(2) . ?
C13_4 C14_4 1.3900 . ?
C13_4 C14_5 1.73(2) . ?
C13_4 H13_4 0.9500 . ?
C14_4 C13_5 1.04(2) . ?
C14_4 C15_4 1.3900 . ?
C14_4 C15_5 1.727(17) . ?
C14_4 H14_4 0.9500 . ?
C15_4 C14_5 1.053(18) . ?
C15_4 C16_4 1.3900 . ?
C15_4 C16_5 1.59(2) . ?
C15_4 H15_4 0.9500 . ?
C16_4 C15_5 1.22(3) . ?
C16_4 C11_5 1.43(3) . ?
C16_4 C19_4 1.589(16) . ?
C16_4 C19_5 1.606(17) . ?
C17_4 C18_4 1.495(18) . ?
C17_4 C12_5 1.52(2) . ?
C17_4 C18_5 1.64(3) . ?
C17_4 H17A_4 0.9900 . ?
C17_4 H17B_4 0.9900 . ?
C18_4 C18_5 0.650(19) . ?
C18_4 C17_5 1.53(3) . ?
C18_4 H18A_4 0.9800 . ?
C18_4 H18B_4 0.9800 . ?
C18_4 H18C_4 0.9800 . ?
C19_4 C19_5 0.653(18) . ?
C19_4 C20_5 1.255(17) . ?
C19_4 C16_5 1.49(2) . ?
C19_4 C20_4 1.584(18) . ?
C19_4 H19A_4 0.9900 . ?
C19_4 H19B_4 0.9900 . ?
C20_4 C20_5 1.047(17) . ?
C20_4 C19_5 1.308(17) . ?
C20_4 H20A_4 0.9800 . ?
C20_4 H20B_4 0.9800 . ?
C20_4 H20C_4 0.9800 . ?
C11_5 C12_5 1.3900 . ?
C11_5 C16_5 1.3900 . ?
C12_5 C13_5 1.3900 . ?
C12_5 C17_5 1.77(3) . ?
C13_5 C14_5 1.3900 . ?
C13_5 H13_5 0.9500 . ?
C14_5 C15_5 1.3900 . ?
C14_5 H14_5 0.9500 . ?
C15_5 C16_5 1.3900 . ?
C15_5 H15_5 0.9500 . ?
C16_5 C19_5 1.421(19) . ?
C17_5 C18_5 1.51(3) . ?
C17_5 H17A_5 0.9900 . ?
C17_5 H17B_5 0.9900 . ?
C18_5 H18A_5 0.9800 . ?
C18_5 H18B_5 0.9800 . ?
C18_5 H18C_5 0.9800 . ?
C19_5 C20_5 1.46(3) . ?
C19_5 H19A_5 0.9900 . ?
C19_5 H19B_5 0.9900 . ?
C20_5 H20A_5 0.9800 . ?
C20_5 H20B_5 0.9800 . ?
C20_5 H20C_5 0.9800 . ?
C21_1 C22_1 1.398(6) . ?
C21_1 C26_1 1.409(6) . ?
C21_1 N1_1 1.416(5) . ?
C22_1 C23_1 1.385(7) . ?
C22_1 C27_1 1.501(7) . ?
C23_1 C24_1 1.393(7) . ?
C23_1 H23_1 0.9500 . ?
C24_1 C25_1 1.364(7) . ?
C24_1 H24_1 0.9500 . ?
C25_1 C26_1 1.379(6) . ?
C25_1 H25_1 0.9500 . ?
C26_1 C29_1 1.503(6) . ?
C27_1 C28A_1 1.466(11) . ?
C27_1 C28B_1 1.549(14) . ?
C27_1 H27A_1 0.9900 . ?
C27_1 H27B_1 0.9900 . ?
C27_1 H27C_1 0.9900 . ?
C27_1 H27D_1 0.9900 . ?
C28A_1 H28A_1 0.9800 . ?
C28A_1 H28B_1 0.9800 . ?
C28A_1 H28C_1 0.9800 . ?
C28B_1 H28D_1 0.9800 . ?
C28B_1 H28E_1 0.9800 . ?
C28B_1 H28F_1 0.9800 . ?
C29_1 C30_1 1.548(6) . ?
C29_1 H29A_1 0.9900 . ?
C29_1 H29B_1 0.9900 . ?
C30_1 H30A_1 0.9800 . ?
C30_1 H30B_1 0.9800 . ?
C30_1 H30C_1 0.9800 . ?
C31_1 C36_1 1.387(6) . ?
C31_1 C32_1 1.400(6) . ?
C32_1 C33_1 1.401(6) . ?
C32_1 C37_1 1.498(6) . ?
C33_1 C34_1 1.367(7) . ?
C33_1 H33_1 0.9500 . ?
C34_1 C35_1 1.369(7) . ?
C34_1 H34_1 0.9500 . ?
C35_1 C36_1 1.395(6) . ?
C35_1 H35_1 0.9500 . ?
C36_1 C39_1 1.496(6) . ?
C37_1 C38_1 1.540(7) . ?
C37_1 H37A_1 0.9900 . ?
C37_1 H37B_1 0.9900 . ?
C38_1 H38A_1 0.9800 . ?
C38_1 H38B_1 0.9800 . ?
C38_1 H38C_1 0.9800 . ?
C39_1 C40_1 1.541(6) . ?
C39_1 H39A_1 0.9900 . ?
C39_1 H39B_1 0.9900 . ?
C40_1 H40A_1 0.9800 . ?
C40_1 H40B_1 0.9800 . ?
C40_1 H40C_1 0.9800 . ?
C41_1 C42_1 1.393(6) . ?
C41_1 C46_1 1.400(6) . ?
C42_1 C43_1 1.395(6) . ?
C42_1 C47_1 1.505(6) . ?
C43_1 C44_1 1.376(6) . ?
C43_1 H43_1 0.9500 . ?
C44_1 C45_1 1.373(6) . ?
C44_1 H44_1 0.9500 . ?
C45_1 C46_1 1.387(6) . ?
C45_1 H45_1 0.9500 . ?
C46_1 C49_1 1.523(6) . ?
C47_1 C48_1 1.520(6) . ?
C47_1 H47A_1 0.9900 . ?
C47_1 H47B_1 0.9900 . ?
C48_1 H48A_1 0.9800 . ?
C48_1 H48B_1 0.9800 . ?
C48_1 H48C_1 0.9800 . ?
C49_1 C50_1 1.497(7) . ?
C49_1 H49A_1 0.9900 . ?
C49_1 H49B_1 0.9900 . ?
C50_1 H50A_1 0.9800 . ?
C50_1 H50B_1 0.9800 . ?
C50_1 H50C_1 0.9800 . ?
B1_1 N1_1 1.434(6) . ?
B1_1 C1_1 1.554(6) . ?
C1_1 C1_2 1.474(6) . ?
C1_2 C5_2 1.434(6) . ?
C1_2 C2_2 1.441(5) . ?
C1_2 Fe1_2 2.106(4) . ?
Fe1_2 C4_2 2.012(4) . ?
Fe1_2 C3_2 2.012(4) . ?
Fe1_2 C5_2 2.027(4) . ?
Fe1_2 C10_2 2.029(4) . ?
Fe1_2 C6_2 2.039(4) . ?
Fe1_2 C9_2 2.040(4) . ?
Fe1_2 C2_2 2.046(4) . ?
Fe1_2 C7_2 2.047(4) . ?
Fe1_2 C8_2 2.053(4) . ?
C2_2 C3_2 1.429(6) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.410(6) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.405(6) . ?
C4_2 H4_2 0.9500 . ?
C5_2 H5_2 0.9500 . ?
C6_2 C10_2 1.413(6) . ?
C6_2 C7_2 1.424(6) . ?
C6_2 H6_2 0.9500 . ?
C7_2 C8_2 1.424(6) . ?
C7_2 H7_2 0.9500 . ?
C8_2 C9_2 1.418(6) . ?
C8_2 H8_2 0.9500 . ?
C9_2 C10_2 1.425(6) . ?
C9_2 H9_2 0.9500 . ?
C10_2 H10_2 0.9500 . ?
C1_3 C5_3 1.426(6) . ?
C1_3 C2_3 1.428(7) . ?
C1_3 Fe1_3 2.041(4) . ?
Fe1_3 C9_3 2.017(4) . ?
Fe1_3 C10_3 2.022(4) . ?
Fe1_3 C6_3 2.027(4) . ?
Fe1_3 C5_3 2.030(4) . ?
Fe1_3 C8_3 2.032(4) . ?
Fe1_3 C4_3 2.033(5) . ?
Fe1_3 C7_3 2.035(5) . ?
Fe1_3 C2_3 2.036(4) . ?
Fe1_3 C3_3 2.039(5) . ?
C2_3 C3_3 1.411(6) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.413(7) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.415(7) . ?
C4_3 H4_3 0.9500 . ?
C5_3 H5_3 0.9500 . ?
C6_3 C10_3 1.401(6) . ?
C6_3 C7_3 1.419(7) . ?
C6_3 H6_3 0.9500 . ?
C7_3 C8_3 1.419(7) . ?
C7_3 H7_3 0.9500 . ?
C8_3 C9_3 1.410(7) . ?
C8_3 H8_3 0.9500 . ?
C9_3 C10_3 1.425(6) . ?
C9_3 H9_3 0.9500 . ?
C10_3 H10_3 0.9500 . ?
C1_9 C3_9 1.371(8) 2_576 ?
C1_9 C2_9 1.392(9) . ?
C1_9 H1_9 0.9500 . ?
C2_9 C3_9 1.394(8) . ?
C2_9 H2_9 0.9500 . ?
C3_9 H3_9 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1_1 B2_1 C2_1 113.5(3) . . ?
C1_1 B2_1 C6_1 131.1(4) . . ?
C2_1 B2_1 C6_1 115.4(3) . . ?
C3_1 C2_1 B2_1 102.9(3) . . ?
C3_1 C2_1 H2A_1 111.2 . . ?
B2_1 C2_1 H2A_1 111.2 . . ?
C3_1 C2_1 H2AB_1 111.2 . . ?
B2_1 C2_1 H2AB_1 111.2 . . ?
H2A_1 C2_1 H2AB_1 109.1 . . ?
C11_4 N2_1 C11_5 3.5(16) . . ?
C11_4 N2_1 C4_1 123.2(7) . . ?
C11_5 N2_1 C4_1 120.7(10) . . ?
C11_4 N2_1 C3_1 123.1(7) . . ?
C11_5 N2_1 C3_1 124.5(9) . . ?
C4_1 N2_1 C3_1 111.2(4) . . ?
N2_1 C3_1 C9_1 113.6(3) . . ?
N2_1 C3_1 C2_1 112.9(3) . . ?
C9_1 C3_1 C2_1 110.5(3) . . ?
N2_1 C3_1 B1_1 112.6(4) . . ?
C9_1 C3_1 B1_1 102.6(3) . . ?
C2_1 C3_1 B1_1 103.9(3) . . ?
C6_1 N3_1 C31_1 126.8(3) . . ?
C6_1 N3_1 C7_1 110.9(3) . . ?
C31_1 N3_1 C7_1 118.3(3) . . ?
N2_1 C4_1 C5_1 110.5(4) . . ?
N2_1 C4_1 H4A_1 109.5 . . ?
C5_1 C4_1 H4A_1 109.5 . . ?
N2_1 C4_1 H4AB_1 109.5 . . ?
C5_1 C4_1 H4AB_1 109.5 . . ?
H4A_1 C4_1 H4AB_1 108.1 . . ?
C6_1 N4_1 C41_1 129.6(3) . . ?
C6_1 N4_1 C8_1 111.7(3) . . ?
C41_1 N4_1 C8_1 118.7(3) . . ?
N1_1 C5_1 C4_1 115.2(4) . . ?
N1_1 C5_1 H5A_1 108.5 . . ?
C4_1 C5_1 H5A_1 108.5 . . ?
N1_1 C5_1 H5AB_1 108.5 . . ?
C4_1 C5_1 H5AB_1 108.5 . . ?
H5A_1 C5_1 H5AB_1 107.5 . . ?
N4_1 C6_1 N3_1 108.6(3) . . ?
N4_1 C6_1 B2_1 121.9(3) . . ?
N3_1 C6_1 B2_1 129.5(4) . . ?
N3_1 C7_1 C8_1 102.3(3) . . ?
N3_1 C7_1 H7A_1 111.3 . . ?
C8_1 C7_1 H7A_1 111.3 . . ?
N3_1 C7_1 H7AB_1 111.3 . . ?
C8_1 C7_1 H7AB_1 111.3 . . ?
H7A_1 C7_1 H7AB_1 109.2 . . ?
N4_1 C8_1 C7_1 101.2(3) . . ?
N4_1 C8_1 H8A_1 111.5 . . ?
C7_1 C8_1 H8A_1 111.5 . . ?
N4_1 C8_1 H8AB_1 111.5 . . ?
C7_1 C8_1 H8AB_1 111.5 . . ?
H8A_1 C8_1 H8AB_1 109.4 . . ?
C10_1 C9_1 C3_1 175.6(4) . . ?
C9_1 C10_1 C1_3 173.8(5) . . ?
C16_5 C11_4 C12_4 127.4(8) . . ?
C16_5 C11_4 C16_4 10.6(10) . . ?
C12_4 C11_4 C16_4 120.0 . . ?
C16_5 C11_4 N2_1 114.2(11) . . ?
C12_4 C11_4 N2_1 118.1(9) . . ?
C16_4 C11_4 N2_1 121.9(9) . . ?
C16_5 C11_4 C12_5 119.4(14) . . ?
C12_4 C11_4 C12_5 8.6(9) . . ?
C16_4 C11_4 C12_5 111.6(8) . . ?
N2_1 C11_4 C12_5 126.3(14) . . ?
C11_5 C12_4 C17_4 129.6(14) . . ?
C11_5 C12_4 C11_4 3.0(17) . . ?
C17_4 C12_4 C11_4 130.2(11) . . ?
C11_5 C12_4 C13_4 120.6(10) . . ?
C17_4 C12_4 C13_4 109.7(11) . . ?
C11_4 C12_4 C13_4 120.0 . . ?
C11_5 C12_4 C17_5 122.4(14) . . ?
C17_4 C12_4 C17_5 13.3(10) . . ?
C11_4 C12_4 C17_5 123.6(11) . . ?
C13_4 C12_4 C17_5 115.6(11) . . ?
C11_5 C12_4 C13_5 109.8(15) . . ?
C17_4 C12_4 C13_5 120.5(14) . . ?
C11_4 C12_4 C13_5 109.1(7) . . ?
C13_4 C12_4 C13_5 11.2(8) . . ?
C17_5 C12_4 C13_5 126.8(14) . . ?
C12_5 C13_4 C14_4 116.2(13) . . ?
C12_5 C13_4 C12_4 4.5(16) . . ?
C14_4 C13_4 C12_4 120.0 . . ?
C12_5 C13_4 C14_5 109.1(14) . . ?
C14_4 C13_4 C14_5 7.3(6) . . ?
C12_4 C13_4 C14_5 112.8(6) . . ?
C12_5 C13_4 H13_4 123.7 . . ?
C14_4 C13_4 H13_4 120.0 . . ?
C12_4 C13_4 H13_4 120.0 . . ?
C14_5 C13_4 H13_4 127.2 . . ?
C13_5 C14_4 C13_4 3.7(19) . . ?
C13_5 C14_4 C15_4 120.1(11) . . ?
C13_4 C14_4 C15_4 120.0 . . ?
C13_5 C14_4 C15_5 118.8(14) . . ?
C13_4 C14_4 C15_5 118.3(9) . . ?
C15_4 C14_4 C15_5 5.4(10) . . ?
C13_5 C14_4 H14_4 119.7 . . ?
C13_4 C14_4 H14_4 120.0 . . ?
C15_4 C14_4 H14_4 120.0 . . ?
C15_5 C14_4 H14_4 121.5 . . ?
C14_5 C15_4 C14_4 9.9(11) . . ?
C14_5 C15_4 C16_4 129.7(11) . . ?
C14_4 C15_4 C16_4 120.0 . . ?
C14_5 C15_4 C16_5 130(2) . . ?
C14_4 C15_4 C16_5 121.1(11) . . ?
C16_4 C15_4 C16_5 6.3(12) . . ?
C14_5 C15_4 H15_4 110.3 . . ?
C14_4 C15_4 H15_4 120.0 . . ?
C16_4 C15_4 H15_4 120.0 . . ?
C16_5 C15_4 H15_4 118.5 . . ?
C15_5 C16_4 C15_4 14.4(8) . . ?
C15_5 C16_4 C11_4 132.0(10) . . ?
C15_4 C16_4 C11_4 120.0 . . ?
C15_5 C16_4 C11_5 129.9(17) . . ?
C15_4 C16_4 C11_5 118.4(9) . . ?
C11_4 C16_4 C11_5 3.1(15) . . ?
C15_5 C16_4 C19_4 106.4(14) . . ?
C15_4 C16_4 C19_4 118.6(8) . . ?
C11_4 C16_4 C19_4 121.3(8) . . ?
C11_5 C16_4 C19_4 123.0(10) . . ?
C15_5 C16_4 C19_5 115.4(14) . . ?
C15_4 C16_4 C19_5 129.6(10) . . ?
C11_4 C16_4 C19_5 107.5(10) . . ?
C11_5 C16_4 C19_5 108.2(11) . . ?
C19_4 C16_4 C19_5 23.6(7) . . ?
C12_4 C17_4 C18_4 115.7(13) . . ?
C12_4 C17_4 C12_5 6.4(11) . . ?
C18_4 C17_4 C12_5 110.6(12) . . ?
C12_4 C17_4 C18_5 128.5(16) . . ?
C18_4 C17_4 C18_5 23.3(7) . . ?
C12_5 C17_4 C18_5 125.3(15) . . ?
C12_4 C17_4 H17A_4 108.4 . . ?
C18_4 C17_4 H17A_4 108.4 . . ?
C12_5 C17_4 H17A_4 107.5 . . ?
C18_5 C17_4 H17A_4 114.3 . . ?
C12_4 C17_4 H17B_4 108.4 . . ?
C18_4 C17_4 H17B_4 108.4 . . ?
C12_5 C17_4 H17B_4 114.4 . . ?
C18_5 C17_4 H17B_4 85.3 . . ?
H17A_4 C17_4 H17B_4 107.4 . . ?
C18_5 C18_4 C17_4 91(3) . . ?
C18_5 C18_4 C17_5 76(2) . . ?
C17_4 C18_4 C17_5 15.6(11) . . ?
C18_5 C18_4 H18A_4 86.4 . . ?
C17_4 C18_4 H18A_4 109.5 . . ?
C17_5 C18_4 H18A_4 111.0 . . ?
C18_5 C18_4 H18B_4 37.3 . . ?
C17_4 C18_4 H18B_4 109.5 . . ?
C17_5 C18_4 H18B_4 94.9 . . ?
H18A_4 C18_4 H18B_4 109.5 . . ?
C18_5 C18_4 H18C_4 146.5 . . ?
C17_4 C18_4 H18C_4 109.5 . . ?
C17_5 C18_4 H18C_4 121.3 . . ?
H18A_4 C18_4 H18C_4 109.5 . . ?
H18B_4 C18_4 H18C_4 109.5 . . ?
C19_5 C19_4 C20_5 95(3) . . ?
C19_5 C19_4 C16_5 71(2) . . ?
C20_5 C19_4 C16_5 121.2(14) . . ?
C19_5 C19_4 C20_4 54(2) . . ?
C20_5 C19_4 C20_4 41.3(9) . . ?
C16_5 C19_4 C20_4 105.0(12) . . ?
C19_5 C19_4 C16_4 80(2) . . ?
C20_5 C19_4 C16_4 120.7(12) . . ?
C16_5 C19_4 C16_4 8.9(11) . . ?
C20_4 C19_4 C16_4 110.7(10) . . ?
C19_5 C19_4 H19A_4 163.2 . . ?
C20_5 C19_4 H19A_4 68.5 . . ?
C16_5 C19_4 H19A_4 118.3 . . ?
C20_4 C19_4 H19A_4 109.5 . . ?
C16_4 C19_4 H19A_4 109.5 . . ?
C19_5 C19_4 H19B_4 80.8 . . ?
C20_5 C19_4 H19B_4 127.9 . . ?
C16_5 C19_4 H19B_4 106.2 . . ?
C20_4 C19_4 H19B_4 109.5 . . ?
C16_4 C19_4 H19B_4 109.5 . . ?
H19A_4 C19_4 H19B_4 108.1 . . ?
C20_5 C20_4 C19_5 75.8(15) . . ?
C20_5 C20_4 C19_4 52.2(10) . . ?
C19_5 C20_4 C19_4 23.7(10) . . ?
C20_5 C20_4 H20A_4 82.2 . . ?
C19_5 C20_4 H20A_4 121.4 . . ?
C19_4 C20_4 H20A_4 109.5 . . ?
C20_5 C20_4 H20B_4 78.4 . . ?
C19_5 C20_4 H20B_4 117.8 . . ?
C19_4 C20_4 H20B_4 109.5 . . ?
H20A_4 C20_4 H20B_4 109.5 . . ?
C20_5 C20_4 H20C_4 161.5 . . ?
C19_5 C20_4 H20C_4 85.8 . . ?
C19_4 C20_4 H20C_4 109.5 . . ?
H20A_4 C20_4 H20C_4 109.5 . . ?
H20B_4 C20_4 H20C_4 109.5 . . ?
C12_4 C11_5 C12_5 8.9(10) . . ?
C12_4 C11_5 C16_5 128.6(9) . . ?
C12_5 C11_5 C16_5 120.0 . . ?
C12_4 C11_5 C16_4 120.7(13) . . ?
C12_5 C11_5 C16_4 111.9(6) . . ?
C16_5 C11_5 C16_4 10.3(9) . . ?
C12_4 C11_5 N2_1 120.5(16) . . ?
C12_5 C11_5 N2_1 128.8(12) . . ?
C16_5 C11_5 N2_1 110.8(12) . . ?
C16_4 C11_5 N2_1 117.7(15) . . ?
C13_4 C12_5 C11_5 132.5(9) . . ?
C13_4 C12_5 C13_5 13.4(11) . . ?
C11_5 C12_5 C13_5 120.0 . . ?
C13_4 C12_5 C11_4 131.9(18) . . ?
C11_5 C12_5 C11_4 3.0(15) . . ?
C13_5 C12_5 C11_4 119.1(11) . . ?
C13_4 C12_5 C17_4 112.0(16) . . ?
C11_5 C12_5 C17_4 114.9(11) . . ?
C13_5 C12_5 C17_4 125.0(12) . . ?
C11_4 C12_5 C17_4 115.9(12) . . ?
C13_4 C12_5 C17_5 116.0(19) . . ?
C11_5 C12_5 C17_5 108.8(13) . . ?
C13_5 C12_5 C17_5 129.4(14) . . ?
C11_4 C12_5 C17_5 110.3(13) . . ?
C17_4 C12_5 C17_5 11.5(9) . . ?
C14_4 C13_5 C14_5 8.9(9) . . ?
C14_4 C13_5 C12_5 128.9(9) . . ?
C14_5 C13_5 C12_5 120.0 . . ?
C14_4 C13_5 C12_4 130.4(16) . . ?
C14_5 C13_5 C12_4 121.4(11) . . ?
C12_5 C13_5 C12_4 2.4(14) . . ?
C14_4 C13_5 H13_5 111.1 . . ?
C14_5 C13_5 H13_5 120.0 . . ?
C12_5 C13_5 H13_5 120.0 . . ?
C12_4 C13_5 H13_5 118.5 . . ?
C15_4 C14_5 C13_5 119.2(13) . . ?
C15_4 C14_5 C15_5 6.9(15) . . ?
C13_5 C14_5 C15_5 120.0 . . ?
C15_4 C14_5 C13_4 117.4(15) . . ?
C13_5 C14_5 C13_4 3.7(11) . . ?
C15_5 C14_5 C13_4 117.8(8) . . ?
C15_4 C14_5 H14_5 120.3 . . ?
C13_5 C14_5 H14_5 120.0 . . ?
C15_5 C14_5 H14_5 120.0 . . ?
C13_4 C14_5 H14_5 122.1 . . ?
C16_4 C15_5 C16_5 8.6(13) . . ?
C16_4 C15_5 C14_5 115.9(11) . . ?
C16_5 C15_5 C14_5 120.0 . . ?
C16_4 C15_5 C14_4 108.2(14) . . ?
C16_5 C15_5 C14_4 112.3(7) . . ?
C14_5 C15_5 C14_4 7.7(7) . . ?
C16_4 C15_5 H15_5 123.5 . . ?
C16_5 C15_5 H15_5 120.0 . . ?
C14_5 C15_5 H15_5 120.0 . . ?
C14_4 C15_5 H15_5 127.7 . . ?
C11_4 C16_5 C15_5 121.1(9) . . ?
C11_4 C16_5 C11_5 3.3(17) . . ?
C15_5 C16_5 C11_5 120.0 . . ?
C11_4 C16_5 C19_5 121.6(13) . . ?
C15_5 C16_5 C19_5 117.2(12) . . ?
C11_5 C16_5 C19_5 122.4(12) . . ?
C11_4 C16_5 C19_4 131.9(15) . . ?
C15_5 C16_5 C19_4 103.3(12) . . ?
C11_5 C16_5 C19_4 134.2(12) . . ?
C19_5 C16_5 C19_4 25.7(7) . . ?
C11_4 C16_5 C15_4 109.8(12) . . ?
C15_5 C16_5 C15_4 12.0(7) . . ?
C11_5 C16_5 C15_4 108.9(7) . . ?
C19_5 C16_5 C15_4 128.7(17) . . ?
C19_4 C16_5 C15_4 112.5(16) . . ?
C18_5 C17_5 C18_4 24.7(8) . . ?
C18_5 C17_5 C12_4 122.3(16) . . ?
C18_4 C17_5 C12_4 102.0(14) . . ?
C18_5 C17_5 C12_5 118.0(17) . . ?
C18_4 C17_5 C12_5 97.4(15) . . ?
C12_4 C17_5 C12_5 4.7(10) . . ?
C18_5 C17_5 H17A_5 107.8 . . ?
C18_4 C17_5 H17A_5 130.4 . . ?
C12_4 C17_5 H17A_5 103.8 . . ?
C12_5 C17_5 H17A_5 107.8 . . ?
C18_5 C17_5 H17B_5 107.8 . . ?
C18_4 C17_5 H17B_5 104.6 . . ?
C12_4 C17_5 H17B_5 107.2 . . ?
C12_5 C17_5 H17B_5 107.8 . . ?
H17A_5 C17_5 H17B_5 107.1 . . ?
C18_4 C18_5 C17_5 79(3) . . ?
C18_4 C18_5 C17_4 65(2) . . ?
C17_5 C18_5 C17_4 14.1(9) . . ?
C18_4 C18_5 H18A_5 169.6 . . ?
C17_5 C18_5 H18A_5 109.5 . . ?
C17_4 C18_5 H18A_5 122.8 . . ?
C18_4 C18_5 H18B_5 71.6 . . ?
C17_5 C18_5 H18B_5 109.5 . . ?
C17_4 C18_5 H18B_5 106.0 . . ?
H18A_5 C18_5 H18B_5 109.5 . . ?
C18_4 C18_5 H18C_5 61.3 . . ?
C17_5 C18_5 H18C_5 109.5 . . ?
C17_4 C18_5 H18C_5 98.8 . . ?
H18A_5 C18_5 H18C_5 109.5 . . ?
H18B_5 C18_5 H18C_5 109.5 . . ?
C19_4 C19_5 C20_4 103(3) . . ?
C19_4 C19_5 C16_5 83(2) . . ?
C20_4 C19_5 C16_5 127.0(15) . . ?
C19_4 C19_5 C20_5 59(2) . . ?
C20_4 C19_5 C20_5 44.0(8) . . ?
C16_5 C19_5 C20_5 112.6(14) . . ?
C19_4 C19_5 C16_4 77(2) . . ?
C20_4 C19_5 C16_4 126.9(14) . . ?
C16_5 C19_5 C16_4 6.8(13) . . ?
C20_5 C19_5 C16_4 107.6(14) . . ?
C19_4 C19_5 H19A_5 165.9 . . ?
C20_4 C19_5 H19A_5 65.1 . . ?
C16_5 C19_5 H19A_5 109.1 . . ?
C20_5 C19_5 H19A_5 109.1 . . ?
C16_4 C19_5 H19A_5 115.6 . . ?
C19_4 C19_5 H19B_5 72.6 . . ?
C20_4 C19_5 H19B_5 123.1 . . ?
C16_5 C19_5 H19B_5 109.1 . . ?
C20_5 C19_5 H19B_5 109.1 . . ?
C16_4 C19_5 H19B_5 107.6 . . ?
H19A_5 C19_5 H19B_5 107.8 . . ?
C20_4 C20_5 C19_4 86.5(16) . . ?
C20_4 C20_5 C19_5 60.2(13) . . ?
C19_4 C20_5 C19_5 26.4(8) . . ?
C20_4 C20_5 H20A_5 72.0 . . ?
C19_4 C20_5 H20A_5 119.9 . . ?
C19_5 C20_5 H20A_5 109.5 . . ?
C20_4 C20_5 H20B_5 168.5 . . ?
C19_4 C20_5 H20B_5 83.0 . . ?
C19_5 C20_5 H20B_5 109.5 . . ?
H20A_5 C20_5 H20B_5 109.5 . . ?
C20_4 C20_5 H20C_5 80.0 . . ?
C19_4 C20_5 H20C_5 121.2 . . ?
C19_5 C20_5 H20C_5 109.5 . . ?
H20A_5 C20_5 H20C_5 109.5 . . ?
H20B_5 C20_5 H20C_5 109.5 . . ?
C22_1 C21_1 C26_1 119.8(4) . . ?
C22_1 C21_1 N1_1 120.1(4) . . ?
C26_1 C21_1 N1_1 120.0(4) . . ?
C23_1 C22_1 C21_1 118.7(4) . . ?
C23_1 C22_1 C27_1 119.2(4) . . ?
C21_1 C22_1 C27_1 122.1(4) . . ?
C22_1 C23_1 C24_1 121.4(5) . . ?
C22_1 C23_1 H23_1 119.3 . . ?
C24_1 C23_1 H23_1 119.3 . . ?
C25_1 C24_1 C23_1 119.1(4) . . ?
C25_1 C24_1 H24_1 120.5 . . ?
C23_1 C24_1 H24_1 120.5 . . ?
C24_1 C25_1 C26_1 121.6(4) . . ?
C24_1 C25_1 H25_1 119.2 . . ?
C26_1 C25_1 H25_1 119.2 . . ?
C25_1 C26_1 C21_1 119.2(4) . . ?
C25_1 C26_1 C29_1 119.1(4) . . ?
C21_1 C26_1 C29_1 121.7(4) . . ?
C28A_1 C27_1 C22_1 110.8(6) . . ?
C28A_1 C27_1 C28B_1 117.8(8) . . ?
C22_1 C27_1 C28B_1 113.5(7) . . ?
C28A_1 C27_1 H27A_1 109.5 . . ?
C22_1 C27_1 H27A_1 109.5 . . ?
C28B_1 C27_1 H27A_1 14.0 . . ?
C28A_1 C27_1 H27B_1 109.5 . . ?
C22_1 C27_1 H27B_1 109.5 . . ?
C28B_1 C27_1 H27B_1 94.3 . . ?
H27A_1 C27_1 H27B_1 108.1 . . ?
C28A_1 C27_1 H27C_1 13.2 . . ?
C22_1 C27_1 H27C_1 108.9 . . ?
C28B_1 C27_1 H27C_1 108.9 . . ?
H27A_1 C27_1 H27C_1 98.8 . . ?
H27B_1 C27_1 H27C_1 121.3 . . ?
C28A_1 C27_1 H27D_1 95.1 . . ?
C22_1 C27_1 H27D_1 108.9 . . ?
C28B_1 C27_1 H27D_1 108.9 . . ?
H27A_1 C27_1 H27D_1 122.1 . . ?
H27B_1 C27_1 H27D_1 16.6 . . ?
H27C_1 C27_1 H27D_1 107.7 . . ?
C27_1 C28A_1 H28A_1 109.5 . . ?
C27_1 C28A_1 H28B_1 109.5 . . ?
H28A_1 C28A_1 H28B_1 109.5 . . ?
C27_1 C28A_1 H28C_1 109.5 . . ?
H28A_1 C28A_1 H28C_1 109.5 . . ?
H28B_1 C28A_1 H28C_1 109.5 . . ?
C27_1 C28B_1 H28D_1 109.5 . . ?
C27_1 C28B_1 H28E_1 109.5 . . ?
H28D_1 C28B_1 H28E_1 109.5 . . ?
C27_1 C28B_1 H28F_1 109.5 . . ?
H28D_1 C28B_1 H28F_1 109.5 . . ?
H28E_1 C28B_1 H28F_1 109.5 . . ?
C26_1 C29_1 C30_1 112.8(4) . . ?
C26_1 C29_1 H29A_1 109.0 . . ?
C30_1 C29_1 H29A_1 109.0 . . ?
C26_1 C29_1 H29B_1 109.0 . . ?
C30_1 C29_1 H29B_1 109.0 . . ?
H29A_1 C29_1 H29B_1 107.8 . . ?
C29_1 C30_1 H30A_1 109.5 . . ?
C29_1 C30_1 H30B_1 109.5 . . ?
H30A_1 C30_1 H30B_1 109.5 . . ?
C29_1 C30_1 H30C_1 109.5 . . ?
H30A_1 C30_1 H30C_1 109.5 . . ?
H30B_1 C30_1 H30C_1 109.5 . . ?
C36_1 C31_1 C32_1 123.1(4) . . ?
C36_1 C31_1 N3_1 117.7(4) . . ?
C32_1 C31_1 N3_1 118.9(4) . . ?
C31_1 C32_1 C33_1 116.0(4) . . ?
C31_1 C32_1 C37_1 124.9(4) . . ?
C33_1 C32_1 C37_1 118.8(4) . . ?
C34_1 C33_1 C32_1 121.9(5) . . ?
C34_1 C33_1 H33_1 119.0 . . ?
C32_1 C33_1 H33_1 119.0 . . ?
C33_1 C34_1 C35_1 120.2(5) . . ?
C33_1 C34_1 H34_1 119.9 . . ?
C35_1 C34_1 H34_1 119.9 . . ?
C34_1 C35_1 C36_1 121.0(5) . . ?
C34_1 C35_1 H35_1 119.5 . . ?
C36_1 C35_1 H35_1 119.5 . . ?
C31_1 C36_1 C35_1 117.3(4) . . ?
C31_1 C36_1 C39_1 125.8(4) . . ?
C35_1 C36_1 C39_1 116.8(4) . . ?
C32_1 C37_1 C38_1 114.1(4) . . ?
C32_1 C37_1 H37A_1 108.7 . . ?
C38_1 C37_1 H37A_1 108.7 . . ?
C32_1 C37_1 H37B_1 108.7 . . ?
C38_1 C37_1 H37B_1 108.7 . . ?
H37A_1 C37_1 H37B_1 107.6 . . ?
C37_1 C38_1 H38A_1 109.5 . . ?
C37_1 C38_1 H38B_1 109.5 . . ?
H38A_1 C38_1 H38B_1 109.5 . . ?
C37_1 C38_1 H38C_1 109.5 . . ?
H38A_1 C38_1 H38C_1 109.5 . . ?
H38B_1 C38_1 H38C_1 109.5 . . ?
C36_1 C39_1 C40_1 111.2(4) . . ?
C36_1 C39_1 H39A_1 109.4 . . ?
C40_1 C39_1 H39A_1 109.4 . . ?
C36_1 C39_1 H39B_1 109.4 . . ?
C40_1 C39_1 H39B_1 109.4 . . ?
H39A_1 C39_1 H39B_1 108.0 . . ?
C39_1 C40_1 H40A_1 109.5 . . ?
C39_1 C40_1 H40B_1 109.5 . . ?
H40A_1 C40_1 H40B_1 109.5 . . ?
C39_1 C40_1 H40C_1 109.5 . . ?
H40A_1 C40_1 H40C_1 109.5 . . ?
H40B_1 C40_1 H40C_1 109.5 . . ?
C42_1 C41_1 C46_1 122.5(4) . . ?
C42_1 C41_1 N4_1 120.4(4) . . ?
C46_1 C41_1 N4_1 117.1(4) . . ?
C41_1 C42_1 C43_1 116.9(4) . . ?
C41_1 C42_1 C47_1 121.5(4) . . ?
C43_1 C42_1 C47_1 121.5(4) . . ?
C44_1 C43_1 C42_1 121.3(4) . . ?
C44_1 C43_1 H43_1 119.4 . . ?
C42_1 C43_1 H43_1 119.4 . . ?
C45_1 C44_1 C43_1 120.8(4) . . ?
C45_1 C44_1 H44_1 119.6 . . ?
C43_1 C44_1 H44_1 119.6 . . ?
C44_1 C45_1 C46_1 120.4(4) . . ?
C44_1 C45_1 H45_1 119.8 . . ?
C46_1 C45_1 H45_1 119.8 . . ?
C45_1 C46_1 C41_1 118.1(4) . . ?
C45_1 C46_1 C49_1 118.5(4) . . ?
C41_1 C46_1 C49_1 123.3(4) . . ?
C42_1 C47_1 C48_1 113.3(4) . . ?
C42_1 C47_1 H47A_1 108.9 . . ?
C48_1 C47_1 H47A_1 108.9 . . ?
C42_1 C47_1 H47B_1 108.9 . . ?
C48_1 C47_1 H47B_1 108.9 . . ?
H47A_1 C47_1 H47B_1 107.7 . . ?
C47_1 C48_1 H48A_1 109.5 . . ?
C47_1 C48_1 H48B_1 109.5 . . ?
H48A_1 C48_1 H48B_1 109.5 . . ?
C47_1 C48_1 H48C_1 109.5 . . ?
H48A_1 C48_1 H48C_1 109.5 . . ?
H48B_1 C48_1 H48C_1 109.5 . . ?
C50_1 C49_1 C46_1 114.4(4) . . ?
C50_1 C49_1 H49A_1 108.7 . . ?
C46_1 C49_1 H49A_1 108.7 . . ?
C50_1 C49_1 H49B_1 108.7 . . ?
C46_1 C49_1 H49B_1 108.7 . . ?
H49A_1 C49_1 H49B_1 107.6 . . ?
C49_1 C50_1 H50A_1 109.5 . . ?
C49_1 C50_1 H50B_1 109.5 . . ?
H50A_1 C50_1 H50B_1 109.5 . . ?
C49_1 C50_1 H50C_1 109.5 . . ?
H50A_1 C50_1 H50C_1 109.5 . . ?
H50B_1 C50_1 H50C_1 109.5 . . ?
N1_1 B1_1 C1_1 136.5(4) . . ?
N1_1 B1_1 C3_1 115.4(4) . . ?
C1_1 B1_1 C3_1 108.1(3) . . ?
C21_1 N1_1 B1_1 126.4(4) . . ?
C21_1 N1_1 C5_1 110.4(3) . . ?
B1_1 N1_1 C5_1 122.0(4) . . ?
C1_2 C1_1 B2_1 124.2(4) . . ?
C1_2 C1_1 B1_1 132.0(3) . . ?
B2_1 C1_1 B1_1 103.7(3) . . ?
C5_2 C1_2 C2_2 105.1(3) . . ?
C5_2 C1_2 C1_1 124.3(3) . . ?
C2_2 C1_2 C1_1 130.6(4) . . ?
C5_2 C1_2 Fe1_2 66.8(2) . . ?
C2_2 C1_2 Fe1_2 67.5(2) . . ?
C1_1 C1_2 Fe1_2 129.6(3) . . ?
C4_2 Fe1_2 C3_2 41.01(17) . . ?
C4_2 Fe1_2 C5_2 40.70(16) . . ?
C3_2 Fe1_2 C5_2 68.55(17) . . ?
C4_2 Fe1_2 C10_2 125.68(18) . . ?
C3_2 Fe1_2 C10_2 164.26(18) . . ?
C5_2 Fe1_2 C10_2 106.50(17) . . ?
C4_2 Fe1_2 C6_2 163.42(17) . . ?
C3_2 Fe1_2 C6_2 154.19(18) . . ?
C5_2 Fe1_2 C6_2 126.05(17) . . ?
C10_2 Fe1_2 C6_2 40.65(17) . . ?
C4_2 Fe1_2 C9_2 106.61(18) . . ?
C3_2 Fe1_2 C9_2 126.81(18) . . ?
C5_2 Fe1_2 C9_2 117.82(17) . . ?
C10_2 Fe1_2 C9_2 41.01(17) . . ?
C6_2 Fe1_2 C9_2 68.85(18) . . ?
C4_2 Fe1_2 C2_2 68.93(17) . . ?
C3_2 Fe1_2 C2_2 41.21(17) . . ?
C5_2 Fe1_2 C2_2 68.17(16) . . ?
C10_2 Fe1_2 C2_2 152.43(17) . . ?
C6_2 Fe1_2 C2_2 119.25(17) . . ?
C9_2 Fe1_2 C2_2 165.86(17) . . ?
C4_2 Fe1_2 C7_2 153.96(18) . . ?
C3_2 Fe1_2 C7_2 120.28(17) . . ?
C5_2 Fe1_2 C7_2 164.68(17) . . ?
C10_2 Fe1_2 C7_2 68.30(17) . . ?
C6_2 Fe1_2 C7_2 40.79(16) . . ?
C9_2 Fe1_2 C7_2 68.41(17) . . ?
C2_2 Fe1_2 C7_2 109.34(17) . . ?
C4_2 Fe1_2 C8_2 118.92(18) . . ?
C3_2 Fe1_2 C8_2 108.61(18) . . ?
C5_2 Fe1_2 C8_2 152.51(17) . . ?
C10_2 Fe1_2 C8_2 68.45(17) . . ?
C6_2 Fe1_2 C8_2 68.69(17) . . ?
C9_2 Fe1_2 C8_2 40.54(17) . . ?
C2_2 Fe1_2 C8_2 128.79(17) . . ?
C7_2 Fe1_2 C8_2 40.66(17) . . ?
C4_2 Fe1_2 C1_2 68.82(16) . . ?
C3_2 Fe1_2 C1_2 68.96(16) . . ?
C5_2 Fe1_2 C1_2 40.54(16) . . ?
C10_2 Fe1_2 C1_2 117.68(17) . . ?
C6_2 Fe1_2 C1_2 107.21(17) . . ?
C9_2 Fe1_2 C1_2 151.78(17) . . ?
C2_2 Fe1_2 C1_2 40.59(15) . . ?
C7_2 Fe1_2 C1_2 127.81(17) . . ?
C8_2 Fe1_2 C1_2 166.15(16) . . ?
C3_2 C2_2 C1_2 108.8(4) . . ?
C3_2 C2_2 Fe1_2 68.1(2) . . ?
C1_2 C2_2 Fe1_2 71.9(2) . . ?
C3_2 C2_2 H2_2 125.6 . . ?
C1_2 C2_2 H2_2 125.6 . . ?
Fe1_2 C2_2 H2_2 125.9 . . ?
C4_2 C3_2 C2_2 108.0(4) . . ?
C4_2 C3_2 Fe1_2 69.5(2) . . ?
C2_2 C3_2 Fe1_2 70.7(2) . . ?
C4_2 C3_2 H3_2 126.0 . . ?
C2_2 C3_2 H3_2 126.0 . . ?
Fe1_2 C3_2 H3_2 125.5 . . ?
C5_2 C4_2 C3_2 107.9(4) . . ?
C5_2 C4_2 Fe1_2 70.2(2) . . ?
C3_2 C4_2 Fe1_2 69.5(2) . . ?
C5_2 C4_2 H4_2 126.1 . . ?
C3_2 C4_2 H4_2 126.1 . . ?
Fe1_2 C4_2 H4_2 125.8 . . ?
C4_2 C5_2 C1_2 110.2(4) . . ?
C4_2 C5_2 Fe1_2 69.1(2) . . ?
C1_2 C5_2 Fe1_2 72.7(2) . . ?
C4_2 C5_2 H5_2 124.9 . . ?
C1_2 C5_2 H5_2 124.9 . . ?
Fe1_2 C5_2 H5_2 124.9 . . ?
C10_2 C6_2 C7_2 107.5(4) . . ?
C10_2 C6_2 Fe1_2 69.3(2) . . ?
C7_2 C6_2 Fe1_2 69.9(2) . . ?
C10_2 C6_2 H6_2 126.3 . . ?
C7_2 C6_2 H6_2 126.3 . . ?
Fe1_2 C6_2 H6_2 126.1 . . ?
C6_2 C7_2 C8_2 108.3(4) . . ?
C6_2 C7_2 Fe1_2 69.3(2) . . ?
C8_2 C7_2 Fe1_2 69.9(2) . . ?
C6_2 C7_2 H7_2 125.9 . . ?
C8_2 C7_2 H7_2 125.9 . . ?
Fe1_2 C7_2 H7_2 126.5 . . ?
C9_2 C8_2 C7_2 107.9(4) . . ?
C9_2 C8_2 Fe1_2 69.3(2) . . ?
C7_2 C8_2 Fe1_2 69.4(2) . . ?
C9_2 C8_2 H8_2 126.1 . . ?
C7_2 C8_2 H8_2 126.1 . . ?
Fe1_2 C8_2 H8_2 126.8 . . ?
C8_2 C9_2 C10_2 107.7(4) . . ?
C8_2 C9_2 Fe1_2 70.2(2) . . ?
C10_2 C9_2 Fe1_2 69.1(2) . . ?
C8_2 C9_2 H9_2 126.2 . . ?
C10_2 C9_2 H9_2 126.2 . . ?
Fe1_2 C9_2 H9_2 126.2 . . ?
C6_2 C10_2 C9_2 108.7(4) . . ?
C6_2 C10_2 Fe1_2 70.1(2) . . ?
C9_2 C10_2 Fe1_2 69.9(2) . . ?
C6_2 C10_2 H10_2 125.7 . . ?
C9_2 C10_2 H10_2 125.7 . . ?
Fe1_2 C10_2 H10_2 125.9 . . ?
C5_3 C1_3 C2_3 107.4(4) . . ?
C5_3 C1_3 C10_1 125.6(4) . . ?
C2_3 C1_3 C10_1 127.0(4) . . ?
C5_3 C1_3 Fe1_3 69.1(2) . . ?
C2_3 C1_3 Fe1_3 69.3(2) . . ?
C10_1 C1_3 Fe1_3 128.5(3) . . ?
C9_3 Fe1_3 C10_3 41.33(18) . . ?
C9_3 Fe1_3 C6_3 68.74(19) . . ?
C10_3 Fe1_3 C6_3 40.50(18) . . ?
C9_3 Fe1_3 C5_3 125.5(2) . . ?
C10_3 Fe1_3 C5_3 106.6(2) . . ?
C6_3 Fe1_3 C5_3 119.1(2) . . ?
C9_3 Fe1_3 C8_3 40.8(2) . . ?
C10_3 Fe1_3 C8_3 69.0(2) . . ?
C6_3 Fe1_3 C8_3 68.68(19) . . ?
C5_3 Fe1_3 C8_3 163.3(2) . . ?
C9_3 Fe1_3 C4_3 106.8(2) . . ?
C10_3 Fe1_3 C4_3 118.8(2) . . ?
C6_3 Fe1_3 C4_3 153.4(2) . . ?
C5_3 Fe1_3 C4_3 40.77(18) . . ?
C8_3 Fe1_3 C4_3 126.1(2) . . ?
C9_3 Fe1_3 C7_3 68.8(2) . . ?
C10_3 Fe1_3 C7_3 68.76(19) . . ?
C6_3 Fe1_3 C7_3 40.89(19) . . ?
C5_3 Fe1_3 C7_3 154.1(2) . . ?
C8_3 Fe1_3 C7_3 40.84(19) . . ?
C4_3 Fe1_3 C7_3 164.1(2) . . ?
C9_3 Fe1_3 C2_3 153.5(2) . . ?
C10_3 Fe1_3 C2_3 164.27(19) . . ?
C6_3 Fe1_3 C2_3 127.35(19) . . ?
C5_3 Fe1_3 C2_3 68.89(19) . . ?
C8_3 Fe1_3 C2_3 119.6(2) . . ?
C4_3 Fe1_3 C2_3 68.35(19) . . ?
C7_3 Fe1_3 C2_3 108.31(19) . . ?
C9_3 Fe1_3 C3_3 118.78(19) . . ?
C10_3 Fe1_3 C3_3 153.45(19) . . ?
C6_3 Fe1_3 C3_3 164.8(2) . . ?
C5_3 Fe1_3 C3_3 68.7(2) . . ?
C8_3 Fe1_3 C3_3 107.6(2) . . ?
C4_3 Fe1_3 C3_3 40.61(19) . . ?
C7_3 Fe1_3 C3_3 126.9(2) . . ?
C2_3 Fe1_3 C3_3 40.53(18) . . ?
C9_3 Fe1_3 C1_3 163.7(2) . . ?
C10_3 Fe1_3 C1_3 125.90(19) . . ?
C6_3 Fe1_3 C1_3 107.89(18) . . ?
C5_3 Fe1_3 C1_3 41.01(17) . . ?
C8_3 Fe1_3 C1_3 154.4(2) . . ?
C4_3 Fe1_3 C1_3 68.62(18) . . ?
C7_3 Fe1_3 C1_3 119.83(18) . . ?
C2_3 Fe1_3 C1_3 41.02(18) . . ?
C3_3 Fe1_3 C1_3 68.67(19) . . ?
C3_3 C2_3 C1_3 108.2(4) . . ?
C3_3 C2_3 Fe1_3 69.8(3) . . ?
C1_3 C2_3 Fe1_3 69.7(2) . . ?
C3_3 C2_3 H2_3 125.9 . . ?
C1_3 C2_3 H2_3 125.9 . . ?
Fe1_3 C2_3 H2_3 126.2 . . ?
C2_3 C3_3 C4_3 108.1(5) . . ?
C2_3 C3_3 Fe1_3 69.6(3) . . ?
C4_3 C3_3 Fe1_3 69.5(3) . . ?
C2_3 C3_3 H3_3 126.0 . . ?
C4_3 C3_3 H3_3 126.0 . . ?
Fe1_3 C3_3 H3_3 126.5 . . ?
C3_3 C4_3 C5_3 108.5(4) . . ?
C3_3 C4_3 Fe1_3 69.9(3) . . ?
C5_3 C4_3 Fe1_3 69.5(3) . . ?
C3_3 C4_3 H4_3 125.7 . . ?
C5_3 C4_3 H4_3 125.7 . . ?
Fe1_3 C4_3 H4_3 126.4 . . ?
C4_3 C5_3 C1_3 107.8(4) . . ?
C4_3 C5_3 Fe1_3 69.7(3) . . ?
C1_3 C5_3 Fe1_3 69.9(2) . . ?
C4_3 C5_3 H5_3 126.1 . . ?
C1_3 C5_3 H5_3 126.1 . . ?
Fe1_3 C5_3 H5_3 125.9 . . ?
C10_3 C6_3 C7_3 108.6(4) . . ?
C10_3 C6_3 Fe1_3 69.6(3) . . ?
C7_3 C6_3 Fe1_3 69.9(3) . . ?
C10_3 C6_3 H6_3 125.7 . . ?
C7_3 C6_3 H6_3 125.7 . . ?
Fe1_3 C6_3 H6_3 126.5 . . ?
C6_3 C7_3 C8_3 107.6(4) . . ?
C6_3 C7_3 Fe1_3 69.2(3) . . ?
C8_3 C7_3 Fe1_3 69.5(3) . . ?
C6_3 C7_3 H7_3 126.2 . . ?
C8_3 C7_3 H7_3 126.2 . . ?
Fe1_3 C7_3 H7_3 126.6 . . ?
C9_3 C8_3 C7_3 108.0(4) . . ?
C9_3 C8_3 Fe1_3 69.0(3) . . ?
C7_3 C8_3 Fe1_3 69.7(3) . . ?
C9_3 C8_3 H8_3 126.0 . . ?
C7_3 C8_3 H8_3 126.0 . . ?
Fe1_3 C8_3 H8_3 126.8 . . ?
C8_3 C9_3 C10_3 108.1(4) . . ?
C8_3 C9_3 Fe1_3 70.2(2) . . ?
C10_3 C9_3 Fe1_3 69.5(2) . . ?
C8_3 C9_3 H9_3 126.0 . . ?
C10_3 C9_3 H9_3 126.0 . . ?
Fe1_3 C9_3 H9_3 125.9 . . ?
C6_3 C10_3 C9_3 107.7(4) . . ?
C6_3 C10_3 Fe1_3 69.9(3) . . ?
C9_3 C10_3 Fe1_3 69.1(3) . . ?
C6_3 C10_3 H10_3 126.1 . . ?
C9_3 C10_3 H10_3 126.1 . . ?
Fe1_3 C10_3 H10_3 126.4 . . ?
C3_9 C1_9 C2_9 120.8(6) 2_576 . ?
C3_9 C1_9 H1_9 119.6 2_576 . ?
C2_9 C1_9 H1_9 119.6 . . ?
C1_9 C2_9 C3_9 120.8(6) . . ?
C1_9 C2_9 H2_9 119.6 . . ?
C3_9 C2_9 H2_9 119.6 . . ?
C1_9 C3_9 C2_9 118.5(7) 2_576 . ?
C1_9 C3_9 H3_9 120.8 2_576 . ?
C2_9 C3_9 H3_9 120.8 . . ?

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
C1_1 B2_1 C2_1 C3_1 16.4(5) . . . . ?
C6_1 B2_1 C2_1 C3_1 -164.1(3) . . . . ?
C11_4 N2_1 C3_1 C9_1 101.1(9) . . . . ?
C11_5 N2_1 C3_1 C9_1 97.3(12) . . . . ?
C4_1 N2_1 C3_1 C9_1 -61.4(5) . . . . ?
C11_4 N2_1 C3_1 C2_1 -25.6(9) . . . . ?
C11_5 N2_1 C3_1 C2_1 -29.4(13) . . . . ?
C4_1 N2_1 C3_1 C2_1 171.8(4) . . . . ?
C11_4 N2_1 C3_1 B1_1 -142.9(8) . . . . ?
C11_5 N2_1 C3_1 B1_1 -146.7(12) . . . . ?
C4_1 N2_1 C3_1 B1_1 54.6(5) . . . . ?
B2_1 C2_1 C3_1 N2_1 -147.9(4) . . . . ?
B2_1 C2_1 C3_1 C9_1 83.7(4) . . . . ?
B2_1 C2_1 C3_1 B1_1 -25.7(4) . . . . ?
C11_4 N2_1 C4_1 C5_1 132.7(8) . . . . ?
C11_5 N2_1 C4_1 C5_1 135.5(11) . . . . ?
C3_1 N2_1 C4_1 C5_1 -64.8(5) . . . . ?
N2_1 C4_1 C5_1 N1_1 46.4(6) . . . . ?
C41_1 N4_1 C6_1 N3_1 171.7(4) . . . . ?
C8_1 N4_1 C6_1 N3_1 -6.7(5) . . . . ?
C41_1 N4_1 C6_1 B2_1 -6.7(6) . . . . ?
C8_1 N4_1 C6_1 B2_1 174.9(3) . . . . ?
C31_1 N3_1 C6_1 N4_1 -165.8(4) . . . . ?
C7_1 N3_1 C6_1 N4_1 -8.9(5) . . . . ?
C31_1 N3_1 C6_1 B2_1 12.4(7) . . . . ?
C7_1 N3_1 C6_1 B2_1 169.3(4) . . . . ?
C1_1 B2_1 C6_1 N4_1 -133.7(5) . . . . ?
C2_1 B2_1 C6_1 N4_1 46.9(5) . . . . ?
C1_1 B2_1 C6_1 N3_1 48.3(7) . . . . ?
C2_1 B2_1 C6_1 N3_1 -131.1(4) . . . . ?
C6_1 N3_1 C7_1 C8_1 20.2(5) . . . . ?
C31_1 N3_1 C7_1 C8_1 179.2(4) . . . . ?
C6_1 N4_1 C8_1 C7_1 18.7(4) . . . . ?
C41_1 N4_1 C8_1 C7_1 -159.9(4) . . . . ?
N3_1 C7_1 C8_1 N4_1 -21.6(4) . . . . ?
C11_5 N2_1 C11_4 C16_5 -122(24) . . . . ?
C4_1 N2_1 C11_4 C16_5 -77(2) . . . . ?
C3_1 N2_1 C11_4 C16_5 122.3(17) . . . . ?
C11_5 N2_1 C11_4 C12_4 52(22) . . . . ?
C4_1 N2_1 C11_4 C12_4 96.8(8) . . . . ?
C3_1 N2_1 C11_4 C12_4 -63.7(10) . . . . ?
C11_5 N2_1 C11_4 C16_4 -131(23) . . . . ?
C4_1 N2_1 C11_4 C16_4 -85.6(10) . . . . ?
C3_1 N2_1 C11_4 C16_4 113.9(8) . . . . ?
C11_5 N2_1 C11_4 C12_5 55(22) . . . . ?
C4_1 N2_1 C11_4 C12_5 100(2) . . . . ?
C3_1 N2_1 C11_4 C12_5 -61(3) . . . . ?
C16_5 C11_4 C12_4 C11_5 94(21) . . . . ?
C16_4 C11_4 C12_4 C11_5 103(20) . . . . ?
N2_1 C11_4 C12_4 C11_5 -79(20) . . . . ?
C12_5 C11_4 C12_4 C11_5 117(26) . . . . ?
C16_5 C11_4 C12_4 C17_4 175(3) . . . . ?
C16_4 C11_4 C12_4 C17_4 -175.9(17) . . . . ?
N2_1 C11_4 C12_4 C17_4 1.7(15) . . . . ?
C12_5 C11_4 C12_4 C17_4 -162(12) . . . . ?
C16_5 C11_4 C12_4 C13_4 -9.2(18) . . . . ?
C16_4 C11_4 C12_4 C13_4 0.0 . . . . ?
N2_1 C11_4 C12_4 C13_4 177.6(12) . . . . ?
C12_5 C11_4 C12_4 C13_4 14(10) . . . . ?
C16_5 C11_4 C12_4 C17_5 160(2) . . . . ?
C16_4 C11_4 C12_4 C17_5 169.5(15) . . . . ?
N2_1 C11_4 C12_4 C17_5 -12.9(14) . . . . ?
C12_5 C11_4 C12_4 C17_5 -177(11) . . . . ?
C16_5 C11_4 C12_4 C13_5 -12(2) . . . . ?
C16_4 C11_4 C12_4 C13_5 -2.6(13) . . . . ?
N2_1 C11_4 C12_4 C13_5 175.0(18) . . . . ?
C12_5 C11_4 C12_4 C13_5 11(9) . . . . ?
C11_5 C12_4 C13_4 C12_5 -37(20) . . . . ?
C17_4 C12_4 C13_4 C12_5 143(22) . . . . ?
C11_4 C12_4 C13_4 C12_5 -34(21) . . . . ?
C17_5 C12_4 C13_4 C12_5 156(22) . . . . ?
C13_5 C12_4 C13_4 C12_5 -21(17) . . . . ?
C11_5 C12_4 C13_4 C14_4 -3(2) . . . . ?
C17_4 C12_4 C13_4 C14_4 176.7(14) . . . . ?
C11_4 C12_4 C13_4 C14_4 0.0 . . . . ?
C17_5 C12_4 C13_4 C14_4 -170.3(14) . . . . ?
C13_5 C12_4 C13_4 C14_4 13(6) . . . . ?
C11_5 C12_4 C13_4 C14_5 -2(2) . . . . ?
C17_4 C12_4 C13_4 C14_5 178.0(17) . . . . ?
C11_4 C12_4 C13_4 C14_5 1.3(11) . . . . ?
C17_5 C12_4 C13_4 C14_5 -169.1(17) . . . . ?
C13_5 C12_4 C13_4 C14_5 14(5) . . . . ?
C12_5 C13_4 C14_4 C13_5 -90(18) . . . . ?
C12_4 C13_4 C14_4 C13_5 -93(18) . . . . ?
C14_5 C13_4 C14_4 C13_5 -102(21) . . . . ?
C12_5 C13_4 C14_4 C15_4 3(2) . . . . ?
C12_4 C13_4 C14_4 C15_4 0.0 . . . . ?
C14_5 C13_4 C14_4 C15_4 -9(8) . . . . ?
C12_5 C13_4 C14_4 C15_5 9(3) . . . . ?
C12_4 C13_4 C14_4 C15_5 5.9(11) . . . . ?
C14_5 C13_4 C14_4 C15_5 -3(7) . . . . ?
C13_5 C14_4 C15_4 C14_5 173(11) . . . . ?
C13_4 C14_4 C15_4 C14_5 169(9) . . . . ?
C15_5 C14_4 C15_4 C14_5 96(14) . . . . ?
C13_5 C14_4 C15_4 C16_4 4(2) . . . . ?
C13_4 C14_4 C15_4 C16_4 0.0 . . . . ?
C15_5 C14_4 C15_4 C16_4 -73(10) . . . . ?
C13_5 C14_4 C15_4 C16_5 12(3) . . . . ?
C13_4 C14_4 C15_4 C16_5 7.2(14) . . . . ?
C15_5 C14_4 C15_4 C16_5 -66(9) . . . . ?
C14_5 C15_4 C16_4 C15_5 147(7) . . . . ?
C14_4 C15_4 C16_4 C15_5 149(6) . . . . ?
C16_5 C15_4 C16_4 C15_5 47(9) . . . . ?
C14_5 C15_4 C16_4 C11_4 -3(2) . . . . ?
C14_4 C15_4 C16_4 C11_4 0.0 . . . . ?
C16_5 C15_4 C16_4 C11_4 -102(10) . . . . ?
C14_5 C15_4 C16_4 C11_5 1(3) . . . . ?
C14_4 C15_4 C16_4 C11_5 3.1(18) . . . . ?
C16_5 C15_4 C16_4 C11_5 -99(11) . . . . ?
C14_5 C15_4 C16_4 C19_4 -179(2) . . . . ?
C14_4 C15_4 C16_4 C19_4 -176.4(11) . . . . ?
C16_5 C15_4 C16_4 C19_4 82(10) . . . . ?
C14_5 C15_4 C16_4 C19_5 156(2) . . . . ?
C14_4 C15_4 C16_4 C19_5 158.2(14) . . . . ?
C16_5 C15_4 C16_4 C19_5 56(10) . . . . ?
C16_5 C11_4 C16_4 C15_5 127(8) . . . . ?
C12_4 C11_4 C16_4 C15_5 -9.8(18) . . . . ?
N2_1 C11_4 C16_4 C15_5 173(2) . . . . ?
C12_5 C11_4 C16_4 C15_5 -12(3) . . . . ?
C16_5 C11_4 C16_4 C15_4 137(7) . . . . ?
C12_4 C11_4 C16_4 C15_4 0.0 . . . . ?
N2_1 C11_4 C16_4 C15_4 -177.5(12) . . . . ?
C12_5 C11_4 C16_4 C15_4 -2.2(17) . . . . ?
C16_5 C11_4 C16_4 C11_5 77(21) . . . . ?
C12_4 C11_4 C16_4 C11_5 -60(19) . . . . ?
N2_1 C11_4 C16_4 C11_5 123(19) . . . . ?
C12_5 C11_4 C16_4 C11_5 -62(18) . . . . ?
C16_5 C11_4 C16_4 C19_4 -47(6) . . . . ?
C12_4 C11_4 C16_4 C19_4 176.3(11) . . . . ?
N2_1 C11_4 C16_4 C19_4 -1.2(12) . . . . ?
C12_5 C11_4 C16_4 C19_4 174.1(19) . . . . ?
C16_5 C11_4 C16_4 C19_5 -26(6) . . . . ?
C12_4 C11_4 C16_4 C19_5 -162.6(12) . . . . ?
N2_1 C11_4 C16_4 C19_5 19.9(12) . . . . ?
C12_5 C11_4 C16_4 C19_5 -165(2) . . . . ?
C11_5 C12_4 C17_4 C18_4 -161(2) . . . . ?
C11_4 C12_4 C17_4 C18_4 -164.5(9) . . . . ?
C13_4 C12_4 C17_4 C18_4 19.3(13) . . . . ?
C17_5 C12_4 C17_4 C18_4 -99(7) . . . . ?
C13_5 C12_4 C17_4 C18_4 23(2) . . . . ?
C11_5 C12_4 C17_4 C12_5 161(17) . . . . ?
C11_4 C12_4 C17_4 C12_5 157(15) . . . . ?
C13_4 C12_4 C17_4 C12_5 -19(14) . . . . ?
C17_5 C12_4 C17_4 C12_5 -138(15) . . . . ?
C13_5 C12_4 C17_4 C12_5 -16(13) . . . . ?
C11_5 C12_4 C17_4 C18_5 -138(3) . . . . ?
C11_4 C12_4 C17_4 C18_5 -141.4(13) . . . . ?
C13_4 C12_4 C17_4 C18_5 42.3(17) . . . . ?
C17_5 C12_4 C17_4 C18_5 -76(7) . . . . ?
C13_5 C12_4 C17_4 C18_5 46(3) . . . . ?
C12_4 C17_4 C18_4 C18_5 129(3) . . . . ?
C12_5 C17_4 C18_4 C18_5 134(3) . . . . ?
C12_4 C17_4 C18_4 C17_5 118(6) . . . . ?
C12_5 C17_4 C18_4 C17_5 122(6) . . . . ?
C18_5 C17_4 C18_4 C17_5 -12(6) . . . . ?
C15_5 C16_4 C19_4 C19_5 -116(3) . . . . ?
C15_4 C16_4 C19_4 C19_5 -125(2) . . . . ?
C11_4 C16_4 C19_4 C19_5 59(2) . . . . ?
C11_5 C16_4 C19_4 C19_5 56(3) . . . . ?
C15_5 C16_4 C19_4 C20_5 -27(2) . . . . ?
C15_4 C16_4 C19_4 C20_5 -35(2) . . . . ?
C11_4 C16_4 C19_4 C20_5 148.5(16) . . . . ?
C11_5 C16_4 C19_4 C20_5 145(2) . . . . ?
C19_5 C16_4 C19_4 C20_5 89(3) . . . . ?
C15_5 C16_4 C19_4 C16_5 -123(9) . . . . ?
C15_4 C16_4 C19_4 C16_5 -131(8) . . . . ?
C11_4 C16_4 C19_4 C16_5 52(7) . . . . ?
C11_5 C16_4 C19_4 C16_5 49(7) . . . . ?
C19_5 C16_4 C19_4 C16_5 -7(8) . . . . ?
C15_5 C16_4 C19_4 C20_4 -71.5(18) . . . . ?
C15_4 C16_4 C19_4 C20_4 -79.9(13) . . . . ?
C11_4 C16_4 C19_4 C20_4 103.7(11) . . . . ?
C11_5 C16_4 C19_4 C20_4 101(2) . . . . ?
C19_5 C16_4 C19_4 C20_4 45(2) . . . . ?
C19_5 C19_4 C20_4 C20_5 172(3) . . . . ?
C16_5 C19_4 C20_4 C20_5 120.6(16) . . . . ?
C16_4 C19_4 C20_4 C20_5 113.4(15) . . . . ?
C20_5 C19_4 C20_4 C19_5 -172(3) . . . . ?
C16_5 C19_4 C20_4 C19_5 -52(2) . . . . ?
C16_4 C19_4 C20_4 C19_5 -59(2) . . . . ?
C17_4 C12_4 C11_5 C12_5 -165(13) . . . . ?
C11_4 C12_4 C11_5 C12_5 -64(26) . . . . ?
C13_4 C12_4 C11_5 C12_5 15(10) . . . . ?
C17_5 C12_4 C11_5 C12_5 -179(13) . . . . ?
C13_5 C12_4 C11_5 C12_5 12(9) . . . . ?
C17_4 C12_4 C11_5 C16_5 178.5(10) . . . . ?
C11_4 C12_4 C11_5 C16_5 -80(20) . . . . ?
C13_4 C12_4 C11_5 C16_5 -1(3) . . . . ?
C17_5 C12_4 C11_5 C16_5 164.6(12) . . . . ?
C13_5 C12_4 C11_5 C16_5 -5(4) . . . . ?
C17_4 C12_4 C11_5 C16_4 -173.5(14) . . . . ?
C11_4 C12_4 C11_5 C16_4 -72(19) . . . . ?
C13_4 C12_4 C11_5 C16_4 7(4) . . . . ?
C17_5 C12_4 C11_5 C16_4 172.7(16) . . . . ?
C13_5 C12_4 C11_5 C16_4 3(4) . . . . ?
C17_4 C12_4 C11_5 N2_1 -6(4) . . . . ?
C11_4 C12_4 C11_5 N2_1 96(21) . . . . ?
C13_4 C12_4 C11_5 N2_1 174.4(9) . . . . ?
C17_5 C12_4 C11_5 N2_1 -20(4) . . . . ?
C13_5 C12_4 C11_5 N2_1 171.2(13) . . . . ?
C15_5 C16_4 C11_5 C12_4 -17(5) . . . . ?
C15_4 C16_4 C11_5 C12_4 -6(4) . . . . ?
C11_4 C16_4 C11_5 C12_4 115(21) . . . . ?
C19_4 C16_4 C11_5 C12_4 173.0(17) . . . . ?
C19_5 C16_4 C11_5 C12_4 -167(2) . . . . ?
C15_5 C16_4 C11_5 C12_5 -18(3) . . . . ?
C15_4 C16_4 C11_5 C12_5 -8(2) . . . . ?
C11_4 C16_4 C11_5 C12_5 114(19) . . . . ?
C19_4 C16_4 C11_5 C12_5 171.6(9) . . . . ?
C19_5 C16_4 C11_5 C12_5 -168.0(9) . . . . ?
C15_5 C16_4 C11_5 C16_5 125(9) . . . . ?
C15_4 C16_4 C11_5 C16_5 136(7) . . . . ?
C11_4 C16_4 C11_5 C16_5 -103(21) . . . . ?
C19_4 C16_4 C11_5 C16_5 -45(5) . . . . ?
C19_5 C16_4 C11_5 C16_5 -24(6) . . . . ?
C15_5 C16_4 C11_5 N2_1 175.0(16) . . . . ?
C15_4 C16_4 C11_5 N2_1 -174.6(8) . . . . ?
C11_4 C16_4 C11_5 N2_1 -53(18) . . . . ?
C19_4 C16_4 C11_5 N2_1 5(3) . . . . ?
C19_5 C16_4 C11_5 N2_1 25(3) . . . . ?
C11_4 N2_1 C11_5 C12_4 -123(24) . . . . ?
C4_1 N2_1 C11_5 C12_4 100(2) . . . . ?
C3_1 N2_1 C11_5 C12_4 -57(3) . . . . ?
C11_4 N2_1 C11_5 C12_5 -119(23) . . . . ?
C4_1 N2_1 C11_5 C12_5 104.3(12) . . . . ?
C3_1 N2_1 C11_5 C12_5 -52.6(18) . . . . ?
C11_4 N2_1 C11_5 C16_5 53(22) . . . . ?
C4_1 N2_1 C11_5 C16_5 -83.2(12) . . . . ?
C3_1 N2_1 C11_5 C16_5 120.0(9) . . . . ?
C11_4 N2_1 C11_5 C16_4 45(21) . . . . ?
C4_1 N2_1 C11_5 C16_4 -92(2) . . . . ?
C3_1 N2_1 C11_5 C16_4 111.6(18) . . . . ?
C14_4 C13_4 C12_5 C11_5 -10(3) . . . . ?
C12_4 C13_4 C12_5 C11_5 137(23) . . . . ?
C14_5 C13_4 C12_5 C11_5 -9(4) . . . . ?
C14_4 C13_4 C12_5 C13_5 12(6) . . . . ?
C12_4 C13_4 C12_5 C13_5 160(17) . . . . ?
C14_5 C13_4 C12_5 C13_5 14(5) . . . . ?
C14_4 C13_4 C12_5 C11_4 -6(5) . . . . ?
C12_4 C13_4 C12_5 C11_4 141(24) . . . . ?
C14_5 C13_4 C12_5 C11_4 -5(5) . . . . ?
C14_4 C13_4 C12_5 C17_4 178.9(8) . . . . ?
C12_4 C13_4 C12_5 C17_4 -33(20) . . . . ?
C14_5 C13_4 C12_5 C17_4 -179.5(12) . . . . ?
C14_4 C13_4 C12_5 C17_5 -169.3(10) . . . . ?
C12_4 C13_4 C12_5 C17_5 -22(20) . . . . ?
C14_5 C13_4 C12_5 C17_5 -167.7(14) . . . . ?
C12_4 C11_5 C12_5 C13_4 -159(14) . . . . ?
C16_5 C11_5 C12_5 C13_4 6(2) . . . . ?
C16_4 C11_5 C12_5 C13_4 13(3) . . . . ?
N2_1 C11_5 C12_5 C13_4 178(3) . . . . ?
C12_4 C11_5 C12_5 C13_5 -165(12) . . . . ?
C16_5 C11_5 C12_5 C13_5 0.0 . . . . ?
C16_4 C11_5 C12_5 C13_5 7.0(14) . . . . ?
N2_1 C11_5 C12_5 C13_5 172(2) . . . . ?
C12_4 C11_5 C12_5 C11_4 121(27) . . . . ?
C16_5 C11_5 C12_5 C11_4 -73(20) . . . . ?
C16_4 C11_5 C12_5 C11_4 -66(20) . . . . ?
N2_1 C11_5 C12_5 C11_4 98(21) . . . . ?
C12_4 C11_5 C12_5 C17_4 12(10) . . . . ?
C16_5 C11_5 C12_5 C17_4 176.6(18) . . . . ?
C16_4 C11_5 C12_5 C17_4 -176(2) . . . . ?
N2_1 C11_5 C12_5 C17_4 -11.5(17) . . . . ?
C12_4 C11_5 C12_5 C17_5 1(10) . . . . ?
C16_5 C11_5 C12_5 C17_5 166.0(17) . . . . ?
C16_4 C11_5 C12_5 C17_5 173(2) . . . . ?
N2_1 C11_5 C12_5 C17_5 -22.0(17) . . . . ?
C16_5 C11_4 C12_5 C13_4 -2(6) . . . . ?
C12_4 C11_4 C12_5 C13_4 -161(14) . . . . ?
C16_4 C11_4 C12_5 C13_4 6(5) . . . . ?
N2_1 C11_4 C12_5 C13_4 -179(2) . . . . ?
C16_5 C11_4 C12_5 C11_5 101(21) . . . . ?
C12_4 C11_4 C12_5 C11_5 -58(26) . . . . ?
C16_4 C11_4 C12_5 C11_5 109(21) . . . . ?
N2_1 C11_4 C12_5 C11_5 -76(20) . . . . ?
C16_5 C11_4 C12_5 C13_5 -7(4) . . . . ?
C12_4 C11_4 C12_5 C13_5 -166(12) . . . . ?
C16_4 C11_4 C12_5 C13_5 1(2) . . . . ?
N2_1 C11_4 C12_5 C13_5 176.2(7) . . . . ?
C16_5 C11_4 C12_5 C17_4 172.7(15) . . . . ?
C12_4 C11_4 C12_5 C17_4 14(9) . . . . ?
C16_4 C11_4 C12_5 C17_4 -179.2(10) . . . . ?
N2_1 C11_4 C12_5 C17_4 -4(4) . . . . ?
C16_5 C11_4 C12_5 C17_5 161.8(17) . . . . ?
C12_4 C11_4 C12_5 C17_5 3(9) . . . . ?
C16_4 C11_4 C12_5 C17_5 169.8(10) . . . . ?
N2_1 C11_4 C12_5 C17_5 -15(3) . . . . ?
C12_4 C17_4 C12_5 C13_4 157(16) . . . . ?
C18_4 C17_4 C12_5 C13_4 14(3) . . . . ?
C18_5 C17_4 C12_5 C13_4 35(3) . . . . ?
C12_4 C17_4 C12_5 C11_5 -16(14) . . . . ?
C18_4 C17_4 C12_5 C11_5 -158.7(10) . . . . ?
C18_5 C17_4 C12_5 C11_5 -138.1(12) . . . . ?
C12_4 C17_4 C12_5 C13_5 161(15) . . . . ?
C18_4 C17_4 C12_5 C13_5 17.7(18) . . . . ?
C18_5 C17_4 C12_5 C13_5 38(2) . . . . ?
C12_4 C17_4 C12_5 C11_4 -19(12) . . . . ?
C18_4 C17_4 C12_5 C11_4 -161.8(19) . . . . ?
C18_5 C17_4 C12_5 C11_4 -141(2) . . . . ?
C12_4 C17_4 C12_5 C17_5 44(16) . . . . ?
C18_4 C17_4 C12_5 C17_5 -99(7) . . . . ?
C18_5 C17_4 C12_5 C17_5 -78(7) . . . . ?
C13_4 C14_4 C13_5 C14_5 83(22) . . . . ?
C15_4 C14_4 C13_5 C14_5 -6(9) . . . . ?
C15_5 C14_4 C13_5 C14_5 0(9) . . . . ?
C13_4 C14_4 C13_5 C12_5 83(17) . . . . ?
C15_4 C14_4 C13_5 C12_5 -6(3) . . . . ?
C15_5 C14_4 C13_5 C12_5 0(3) . . . . ?
C13_4 C14_4 C13_5 C12_4 81(17) . . . . ?
C15_4 C14_4 C13_5 C12_4 -9(4) . . . . ?
C15_5 C14_4 C13_5 C12_4 -3(4) . . . . ?
C13_4 C12_5 C13_5 C14_4 -161(9) . . . . ?
C11_5 C12_5 C13_5 C14_4 0(2) . . . . ?
C11_4 C12_5 C13_5 C14_4 3(3) . . . . ?
C17_4 C12_5 C13_5 C14_4 -176(3) . . . . ?
C17_5 C12_5 C13_5 C14_4 -163(3) . . . . ?
C13_4 C12_5 C13_5 C14_5 -161(7) . . . . ?
C11_5 C12_5 C13_5 C14_5 0.0 . . . . ?
C11_4 C12_5 C13_5 C14_5 3.3(18) . . . . ?
C17_4 C12_5 C13_5 C14_5 -176(2) . . . . ?
C17_5 C12_5 C13_5 C14_5 -163(2) . . . . ?
C13_4 C12_5 C13_5 C12_4 -34(25) . . . . ?
C11_5 C12_5 C13_5 C12_4 127(30) . . . . ?
C11_4 C12_5 C13_5 C12_4 130(31) . . . . ?
C17_4 C12_5 C13_5 C12_4 -49(28) . . . . ?
C17_5 C12_5 C13_5 C12_4 -36(28) . . . . ?
C11_5 C12_4 C13_5 C14_4 5(5) . . . . ?
C17_4 C12_4 C13_5 C14_4 -178(2) . . . . ?
C11_4 C12_4 C13_5 C14_4 8(4) . . . . ?
C13_4 C12_4 C13_5 C14_4 -161(9) . . . . ?
C17_5 C12_4 C13_5 C14_4 -164(2) . . . . ?
C11_5 C12_4 C13_5 C14_5 4(3) . . . . ?
C17_4 C12_4 C13_5 C14_5 -178.5(9) . . . . ?
C11_4 C12_4 C13_5 C14_5 7(2) . . . . ?
C13_4 C12_4 C13_5 C14_5 -161(7) . . . . ?
C17_5 C12_4 C13_5 C14_5 -164.4(12) . . . . ?
C11_5 C12_4 C13_5 C12_5 -50(28) . . . . ?
C17_4 C12_4 C13_5 C12_5 127(30) . . . . ?
C11_4 C12_4 C13_5 C12_5 -47(29) . . . . ?
C13_4 C12_4 C13_5 C12_5 145(26) . . . . ?
C17_5 C12_4 C13_5 C12_5 142(30) . . . . ?
C14_4 C15_4 C14_5 C13_5 -5(8) . . . . ?
C16_4 C15_4 C14_5 C13_5 8(3) . . . . ?
C16_5 C15_4 C14_5 C13_5 16(3) . . . . ?
C14_4 C15_4 C14_5 C15_5 -104(13) . . . . ?
C16_4 C15_4 C14_5 C15_5 -91(11) . . . . ?
C16_5 C15_4 C14_5 C15_5 -83(11) . . . . ?
C14_4 C15_4 C14_5 C13_4 -9(7) . . . . ?
C16_4 C15_4 C14_5 C13_4 4(3) . . . . ?
C16_5 C15_4 C14_5 C13_4 12(4) . . . . ?
C14_4 C13_5 C14_5 C15_4 172(12) . . . . ?
C12_5 C13_5 C14_5 C15_4 -7.9(17) . . . . ?
C12_4 C13_5 C14_5 C15_4 -10(3) . . . . ?
C14_4 C13_5 C14_5 C15_5 -180(100) . . . . ?
C12_5 C13_5 C14_5 C15_5 0.0 . . . . ?
C12_4 C13_5 C14_5 C15_5 -2.2(18) . . . . ?
C14_4 C13_5 C14_5 C13_4 -125(23) . . . . ?
C12_5 C13_5 C14_5 C13_4 54(15) . . . . ?
C12_4 C13_5 C14_5 C13_4 52(14) . . . . ?
C12_5 C13_4 C14_5 C15_4 -1(3) . . . . ?
C14_4 C13_4 C14_5 C15_4 168(10) . . . . ?
C12_4 C13_4 C14_5 C15_4 -3(3) . . . . ?
C12_5 C13_4 C14_5 C13_5 -120(17) . . . . ?
C14_4 C13_4 C14_5 C13_5 49(20) . . . . ?
C12_4 C13_4 C14_5 C13_5 -123(15) . . . . ?
C12_5 C13_4 C14_5 C15_5 7(3) . . . . ?
C14_4 C13_4 C14_5 C15_5 176(9) . . . . ?
C12_4 C13_4 C14_5 C15_5 4.5(18) . . . . ?
C15_4 C16_4 C15_5 C16_5 -142(7) . . . . ?
C11_4 C16_4 C15_5 C16_5 -105(10) . . . . ?
C11_5 C16_4 C15_5 C16_5 -102(11) . . . . ?
C19_4 C16_4 C15_5 C16_5 70(9) . . . . ?
C19_5 C16_4 C15_5 C16_5 46(8) . . . . ?
C15_4 C16_4 C15_5 C14_5 -21(5) . . . . ?
C11_4 C16_4 C15_5 C14_5 16(3) . . . . ?
C11_5 C16_4 C15_5 C14_5 19(3) . . . . ?
C19_4 C16_4 C15_5 C14_5 -169.7(7) . . . . ?
C19_5 C16_4 C15_5 C14_5 166.8(9) . . . . ?
C15_4 C16_4 C15_5 C14_4 -22(4) . . . . ?
C11_4 C16_4 C15_5 C14_4 15(3) . . . . ?
C11_5 C16_4 C15_5 C14_4 18(3) . . . . ?
C19_4 C16_4 C15_5 C14_4 -171.0(10) . . . . ?
C19_5 C16_4 C15_5 C14_4 165.6(11) . . . . ?
C15_4 C14_5 C15_5 C16_4 77(11) . . . . ?
C13_5 C14_5 C15_5 C16_4 -8.5(17) . . . . ?
C13_4 C14_5 C15_5 C16_4 -12(2) . . . . ?
C15_4 C14_5 C15_5 C16_5 85(11) . . . . ?
C13_5 C14_5 C15_5 C16_5 0.0 . . . . ?
C13_4 C14_5 C15_5 C16_5 -3.4(14) . . . . ?
C15_4 C14_5 C15_5 C14_4 85(13) . . . . ?
C13_5 C14_5 C15_5 C14_4 0(8) . . . . ?
C13_4 C14_5 C15_5 C14_4 -3(7) . . . . ?
C13_5 C14_4 C15_5 C16_4 -8(3) . . . . ?
C13_4 C14_4 C15_5 C16_4 -12(2) . . . . ?
C15_4 C14_4 C15_5 C16_4 98(10) . . . . ?
C13_5 C14_4 C15_5 C16_5 0(3) . . . . ?
C13_4 C14_4 C15_5 C16_5 -4.2(17) . . . . ?
C15_4 C14_4 C15_5 C16_5 106(10) . . . . ?
C13_5 C14_4 C15_5 C14_5 -180(10) . . . . ?
C13_4 C14_4 C15_5 C14_5 176(8) . . . . ?
C15_4 C14_4 C15_5 C14_5 -74(13) . . . . ?
C12_4 C11_4 C16_5 C15_5 11(3) . . . . ?
C16_4 C11_4 C16_5 C15_5 -38(6) . . . . ?
N2_1 C11_4 C16_5 C15_5 -175.7(6) . . . . ?
C12_5 C11_4 C16_5 C15_5 7(4) . . . . ?
C12_4 C11_4 C16_5 C11_5 -60(16) . . . . ?
C16_4 C11_4 C16_5 C11_5 -108(18) . . . . ?
N2_1 C11_4 C16_5 C11_5 114(17) . . . . ?
C12_5 C11_4 C16_5 C11_5 -64(15) . . . . ?
C12_4 C11_4 C16_5 C19_5 -165.2(11) . . . . ?
C16_4 C11_4 C16_5 C19_5 146(8) . . . . ?
N2_1 C11_4 C16_5 C19_5 8(3) . . . . ?
C12_5 C11_4 C16_5 C19_5 -169.0(18) . . . . ?
C12_4 C11_4 C16_5 C19_4 165.2(11) . . . . ?
C16_4 C11_4 C16_5 C19_4 117(9) . . . . ?
N2_1 C11_4 C16_5 C19_4 -21(3) . . . . ?
C12_5 C11_4 C16_5 C19_4 161.3(16) . . . . ?
C12_4 C11_4 C16_5 C15_4 15(3) . . . . ?
C16_4 C11_4 C16_5 C15_4 -34(5) . . . . ?
N2_1 C11_4 C16_5 C15_4 -171.7(10) . . . . ?
C12_5 C11_4 C16_5 C15_4 11(4) . . . . ?
C16_4 C15_5 C16_5 C11_4 60(8) . . . . ?
C14_5 C15_5 C16_5 C11_4 -4(2) . . . . ?
C14_4 C15_5 C16_5 C11_4 -4(2) . . . . ?
C16_4 C15_5 C16_5 C11_5 63(9) . . . . ?
C14_5 C15_5 C16_5 C11_5 0.0 . . . . ?
C14_4 C15_5 C16_5 C11_5 0.0(11) . . . . ?
C16_4 C15_5 C16_5 C19_5 -124(10) . . . . ?
C14_5 C15_5 C16_5 C19_5 172.5(17) . . . . ?
C14_4 C15_5 C16_5 C19_5 172.5(18) . . . . ?
C16_4 C15_5 C16_5 C19_4 -101(10) . . . . ?
C14_5 C15_5 C16_5 C19_4 -164.3(14) . . . . ?
C14_4 C15_5 C16_5 C19_4 -164.3(16) . . . . ?
C16_4 C15_5 C16_5 C15_4 41(8) . . . . ?
C14_5 C15_5 C16_5 C15_4 -22(5) . . . . ?
C14_4 C15_5 C16_5 C15_4 -23(4) . . . . ?
C12_4 C11_5 C16_5 C11_4 114(18) . . . . ?
C12_5 C11_5 C16_5 C11_4 111(17) . . . . ?
C16_4 C11_5 C16_5 C11_4 72(18) . . . . ?
N2_1 C11_5 C16_5 C11_4 -62(16) . . . . ?
C12_4 C11_5 C16_5 C15_5 3(2) . . . . ?
C12_5 C11_5 C16_5 C15_5 0.0 . . . . ?
C16_4 C11_5 C16_5 C15_5 -39(6) . . . . ?
N2_1 C11_5 C16_5 C15_5 -173.3(17) . . . . ?
C12_4 C11_5 C16_5 C19_5 -169(3) . . . . ?
C12_5 C11_5 C16_5 C19_5 -172.1(18) . . . . ?
C16_4 C11_5 C16_5 C19_5 148(8) . . . . ?
N2_1 C11_5 C16_5 C19_5 14.6(16) . . . . ?
C12_4 C11_5 C16_5 C19_4 161(3) . . . . ?
C12_5 C11_5 C16_5 C19_4 158.4(18) . . . . ?
C16_4 C11_5 C16_5 C19_4 119(8) . . . . ?
N2_1 C11_5 C16_5 C19_4 -14.8(17) . . . . ?
C12_4 C11_5 C16_5 C15_4 8(3) . . . . ?
C12_5 C11_5 C16_5 C15_4 4.8(11) . . . . ?
C16_4 C11_5 C16_5 C15_4 -35(6) . . . . ?
N2_1 C11_5 C16_5 C15_4 -168.5(19) . . . . ?
C19_5 C19_4 C16_5 C11_4 76(3) . . . . ?
C20_5 C19_4 C16_5 C11_4 160(2) . . . . ?
C20_4 C19_4 C16_5 C11_4 118(3) . . . . ?
C16_4 C19_4 C16_5 C11_4 -111(9) . . . . ?
C19_5 C19_4 C16_5 C15_5 -126(2) . . . . ?
C20_5 C19_4 C16_5 C15_5 -43(2) . . . . ?
C20_4 C19_4 C16_5 C15_5 -84.1(12) . . . . ?
C16_4 C19_4 C16_5 C15_5 47(7) . . . . ?
C19_5 C19_4 C16_5 C11_5 73(3) . . . . ?
C20_5 C19_4 C16_5 C11_5 156.6(18) . . . . ?
C20_4 C19_4 C16_5 C11_5 114.9(15) . . . . ?
C16_4 C19_4 C16_5 C11_5 -114(8) . . . . ?
C20_5 C19_4 C16_5 C19_5 84(3) . . . . ?
C20_4 C19_4 C16_5 C19_5 42.1(19) . . . . ?
C16_4 C19_4 C16_5 C19_5 173(8) . . . . ?
C19_5 C19_4 C16_5 C15_4 -134(3) . . . . ?
C20_5 C19_4 C16_5 C15_4 -50(2) . . . . ?
C20_4 C19_4 C16_5 C15_4 -92.1(16) . . . . ?
C16_4 C19_4 C16_5 C15_4 39(7) . . . . ?
C14_5 C15_4 C16_5 C11_4 -18(4) . . . . ?
C14_4 C15_4 C16_5 C11_4 -14(3) . . . . ?
C16_4 C15_4 C16_5 C11_4 68(10) . . . . ?
C14_5 C15_4 C16_5 C15_5 145(8) . . . . ?
C14_4 C15_4 C16_5 C15_5 149(6) . . . . ?
C16_4 C15_4 C16_5 C15_5 -129(10) . . . . ?
C14_5 C15_4 C16_5 C11_5 -15(3) . . . . ?
C14_4 C15_4 C16_5 C11_5 -10.4(18) . . . . ?
C16_4 C15_4 C16_5 C11_5 71(10) . . . . ?
C14_5 C15_4 C16_5 C19_5 162(2) . . . . ?
C14_4 C15_4 C16_5 C19_5 166.3(14) . . . . ?
C16_4 C15_4 C16_5 C19_5 -112(11) . . . . ?
C14_5 C15_4 C16_5 C19_4 -174(2) . . . . ?
C14_4 C15_4 C16_5 C19_4 -170.3(7) . . . . ?
C16_4 C15_4 C16_5 C19_4 -89(11) . . . . ?
C17_4 C18_4 C17_5 C18_5 168(6) . . . . ?
C18_5 C18_4 C17_5 C12_4 147(2) . . . . ?
C17_4 C18_4 C17_5 C12_4 -45(5) . . . . ?
C18_5 C18_4 C17_5 C12_5 148(2) . . . . ?
C17_4 C18_4 C17_5 C12_5 -44(5) . . . . ?
C11_5 C12_4 C17_5 C18_5 -155(2) . . . . ?
C17_4 C12_4 C17_5 C18_5 78(6) . . . . ?
C11_4 C12_4 C17_5 C18_5 -157.9(12) . . . . ?
C13_4 C12_4 C17_5 C18_5 12.0(19) . . . . ?
C13_5 C12_4 C17_5 C18_5 13(3) . . . . ?
C11_5 C12_4 C17_5 C18_4 -170(2) . . . . ?
C17_4 C12_4 C17_5 C18_4 63(6) . . . . ?
C11_4 C12_4 C17_5 C18_4 -173.4(10) . . . . ?
C13_4 C12_4 C17_5 C18_4 -3.4(17) . . . . ?
C13_5 C12_4 C17_5 C18_4 -3(3) . . . . ?
C11_5 C12_4 C17_5 C12_5 178(19) . . . . ?
C17_4 C12_4 C17_5 C12_5 51(18) . . . . ?
C11_4 C12_4 C17_5 C12_5 175(17) . . . . ?
C13_4 C12_4 C17_5 C12_5 -15(16) . . . . ?
C13_5 C12_4 C17_5 C12_5 -14(15) . . . . ?
C13_4 C12_5 C17_5 C18_5 8(3) . . . . ?
C11_5 C12_5 C17_5 C18_5 -155.7(12) . . . . ?
C13_5 C12_5 C17_5 C18_5 9(2) . . . . ?
C11_4 C12_5 C17_5 C18_5 -158.5(18) . . . . ?
C17_4 C12_5 C17_5 C18_5 80(7) . . . . ?
C13_4 C12_5 C17_5 C18_4 -6(3) . . . . ?
C11_5 C12_5 C17_5 C18_4 -170.0(11) . . . . ?
C13_5 C12_5 C17_5 C18_4 -6(2) . . . . ?
C11_4 C12_5 C17_5 C18_4 -172.8(19) . . . . ?
C17_4 C12_5 C17_5 C18_4 66(6) . . . . ?
C13_4 C12_5 C17_5 C12_4 162(19) . . . . ?
C11_5 C12_5 C17_5 C12_4 -2(16) . . . . ?
C13_5 C12_5 C17_5 C12_4 163(18) . . . . ?
C11_4 C12_5 C17_5 C12_4 -4(15) . . . . ?
C17_4 C12_5 C17_5 C12_4 -125(18) . . . . ?
C17_4 C18_4 C18_5 C17_5 -3.2(15) . . . . ?
C17_5 C18_4 C18_5 C17_4 3.2(15) . . . . ?
C12_4 C17_5 C18_5 C18_4 -39(3) . . . . ?
C12_5 C17_5 C18_5 C18_4 -36(3) . . . . ?
C18_4 C17_5 C18_5 C17_4 -12(6) . . . . ?
C12_4 C17_5 C18_5 C17_4 -50(5) . . . . ?
C12_5 C17_5 C18_5 C17_4 -48(5) . . . . ?
C12_4 C17_4 C18_5 C18_4 -63(3) . . . . ?
C12_5 C17_4 C18_5 C18_4 -56(3) . . . . ?
C12_4 C17_4 C18_5 C17_5 104(6) . . . . ?
C18_4 C17_4 C18_5 C17_5 167(6) . . . . ?
C12_5 C17_4 C18_5 C17_5 111(7) . . . . ?
C20_5 C19_4 C19_5 C20_4 5(2) . . . . ?
C16_5 C19_4 C19_5 C20_4 126.5(17) . . . . ?
C16_4 C19_4 C19_5 C20_4 125.4(15) . . . . ?
C20_5 C19_4 C19_5 C16_5 -121.5(13) . . . . ?
C20_4 C19_4 C19_5 C16_5 -126.5(17) . . . . ?
C16_4 C19_4 C19_5 C16_5 -1.1(12) . . . . ?
C16_5 C19_4 C19_5 C20_5 121.5(13) . . . . ?
C20_4 C19_4 C19_5 C20_5 -5(2) . . . . ?
C16_4 C19_4 C19_5 C20_5 120.4(11) . . . . ?
C20_5 C19_4 C19_5 C16_4 -120.4(11) . . . . ?
C16_5 C19_4 C19_5 C16_4 1.1(12) . . . . ?
C20_4 C19_4 C19_5 C16_4 -125.4(15) . . . . ?
C20_5 C20_4 C19_5 C19_4 -6(2) . . . . ?
C20_5 C20_4 C19_5 C16_5 85(2) . . . . ?
C19_4 C20_4 C19_5 C16_5 91(3) . . . . ?
C19_4 C20_4 C19_5 C20_5 6(2) . . . . ?
C20_5 C20_4 C19_5 C16_4 77(2) . . . . ?
C19_4 C20_4 C19_5 C16_4 83(3) . . . . ?
C11_4 C16_5 C19_5 C19_4 -122(3) . . . . ?
C15_5 C16_5 C19_5 C19_4 62(3) . . . . ?
C11_5 C16_5 C19_5 C19_4 -126(2) . . . . ?
C15_4 C16_5 C19_5 C19_4 58(3) . . . . ?
C11_4 C16_5 C19_5 C20_4 137(2) . . . . ?
C15_5 C16_5 C19_5 C20_4 -39(3) . . . . ?
C11_5 C16_5 C19_5 C20_4 133(2) . . . . ?
C19_4 C16_5 C19_5 C20_4 -101(3) . . . . ?
C15_4 C16_5 C19_5 C20_4 -43(3) . . . . ?
C11_4 C16_5 C19_5 C20_5 -174(2) . . . . ?
C15_5 C16_5 C19_5 C20_5 10(2) . . . . ?
C11_5 C16_5 C19_5 C20_5 -178.0(15) . . . . ?
C19_4 C16_5 C19_5 C20_5 -52(2) . . . . ?
C15_4 C16_5 C19_5 C20_5 6(3) . . . . ?
C11_4 C16_5 C19_5 C16_4 -131(12) . . . . ?
C15_5 C16_5 C19_5 C16_4 53(10) . . . . ?
C11_5 C16_5 C19_5 C16_4 -135(11) . . . . ?
C19_4 C16_5 C19_5 C16_4 -9(10) . . . . ?
C15_4 C16_5 C19_5 C16_4 49(9) . . . . ?
C15_5 C16_4 C19_5 C19_4 72(3) . . . . ?
C15_4 C16_4 C19_5 C19_4 70(3) . . . . ?
C11_4 C16_4 C19_5 C19_4 -130(2) . . . . ?
C11_5 C16_4 C19_5 C19_4 -133(3) . . . . ?
C15_5 C16_4 C19_5 C20_4 -24(3) . . . . ?
C15_4 C16_4 C19_5 C20_4 -26(3) . . . . ?
C11_4 C16_4 C19_5 C20_4 134(2) . . . . ?
C11_5 C16_4 C19_5 C20_4 131(2) . . . . ?
C19_4 C16_4 C19_5 C20_4 -96(3) . . . . ?
C15_5 C16_4 C19_5 C16_5 -117(11) . . . . ?
C15_4 C16_4 C19_5 C16_5 -120(11) . . . . ?
C11_4 C16_4 C19_5 C16_5 41(10) . . . . ?
C11_5 C16_4 C19_5 C16_5 38(9) . . . . ?
C19_4 C16_4 C19_5 C16_5 171(10) . . . . ?
C15_5 C16_4 C19_5 C20_5 22(3) . . . . ?
C15_4 C16_4 C19_5 C20_5 19(2) . . . . ?
C11_4 C16_4 C19_5 C20_5 179.5(13) . . . . ?
C11_5 C16_4 C19_5 C20_5 176.2(19) . . . . ?
C19_4 C16_4 C19_5 C20_5 -51(2) . . . . ?
C19_5 C20_4 C20_5 C19_4 3.2(13) . . . . ?
C19_4 C20_4 C20_5 C19_5 -3.2(13) . . . . ?
C19_5 C19_4 C20_5 C20_4 -6(2) . . . . ?
C16_5 C19_4 C20_5 C20_4 -76.6(17) . . . . ?
C16_4 C19_4 C20_5 C20_4 -86.9(16) . . . . ?
C16_5 C19_4 C20_5 C19_5 -70(2) . . . . ?
C20_4 C19_4 C20_5 C19_5 6(2) . . . . ?
C16_4 C19_4 C20_5 C19_5 -81(3) . . . . ?
C19_4 C19_5 C20_5 C20_4 173(3) . . . . ?
C16_5 C19_5 C20_5 C20_4 -120.4(19) . . . . ?
C16_4 C19_5 C20_5 C20_4 -125.3(16) . . . . ?
C20_4 C19_5 C20_5 C19_4 -173(3) . . . . ?
C16_5 C19_5 C20_5 C19_4 67(2) . . . . ?
C16_4 C19_5 C20_5 C19_4 62(2) . . . . ?
C26_1 C21_1 C22_1 C23_1 -3.5(7) . . . . ?
N1_1 C21_1 C22_1 C23_1 -178.8(4) . . . . ?
C26_1 C21_1 C22_1 C27_1 176.4(4) . . . . ?
N1_1 C21_1 C22_1 C27_1 1.1(7) . . . . ?
C21_1 C22_1 C23_1 C24_1 0.4(7) . . . . ?
C27_1 C22_1 C23_1 C24_1 -179.4(5) . . . . ?
C22_1 C23_1 C24_1 C25_1 1.6(7) . . . . ?
C23_1 C24_1 C25_1 C26_1 -0.5(7) . . . . ?
C24_1 C25_1 C26_1 C21_1 -2.5(7) . . . . ?
C24_1 C25_1 C26_1 C29_1 175.9(4) . . . . ?
C22_1 C21_1 C26_1 C25_1 4.5(6) . . . . ?
N1_1 C21_1 C26_1 C25_1 179.8(4) . . . . ?
C22_1 C21_1 C26_1 C29_1 -173.9(4) . . . . ?
N1_1 C21_1 C26_1 C29_1 1.4(6) . . . . ?
C23_1 C22_1 C27_1 C28A_1 -56.7(8) . . . . ?
C21_1 C22_1 C27_1 C28A_1 123.5(7) . . . . ?
C23_1 C22_1 C27_1 C28B_1 78.6(8) . . . . ?
C21_1 C22_1 C27_1 C28B_1 -101.2(8) . . . . ?
C25_1 C26_1 C29_1 C30_1 -65.5(6) . . . . ?
C21_1 C26_1 C29_1 C30_1 112.8(5) . . . . ?
C6_1 N3_1 C31_1 C36_1 -128.7(4) . . . . ?
C7_1 N3_1 C31_1 C36_1 75.9(5) . . . . ?
C6_1 N3_1 C31_1 C32_1 56.9(5) . . . . ?
C7_1 N3_1 C31_1 C32_1 -98.5(5) . . . . ?
C36_1 C31_1 C32_1 C33_1 5.2(6) . . . . ?
N3_1 C31_1 C32_1 C33_1 179.2(4) . . . . ?
C36_1 C31_1 C32_1 C37_1 -169.5(4) . . . . ?
N3_1 C31_1 C32_1 C37_1 4.5(6) . . . . ?
C31_1 C32_1 C33_1 C34_1 0.0(7) . . . . ?
C37_1 C32_1 C33_1 C34_1 175.1(4) . . . . ?
C32_1 C33_1 C34_1 C35_1 -3.2(8) . . . . ?
C33_1 C34_1 C35_1 C36_1 1.4(7) . . . . ?
C32_1 C31_1 C36_1 C35_1 -7.0(6) . . . . ?
N3_1 C31_1 C36_1 C35_1 179.0(3) . . . . ?
C32_1 C31_1 C36_1 C39_1 170.0(4) . . . . ?
N3_1 C31_1 C36_1 C39_1 -4.1(6) . . . . ?
C34_1 C35_1 C36_1 C31_1 3.5(6) . . . . ?
C34_1 C35_1 C36_1 C39_1 -173.7(4) . . . . ?
C31_1 C32_1 C37_1 C38_1 -133.2(5) . . . . ?
C33_1 C32_1 C37_1 C38_1 52.1(6) . . . . ?
C31_1 C36_1 C39_1 C40_1 -106.9(4) . . . . ?
C35_1 C36_1 C39_1 C40_1 70.1(5) . . . . ?
C6_1 N4_1 C41_1 C42_1 79.7(6) . . . . ?
C8_1 N4_1 C41_1 C42_1 -102.0(4) . . . . ?
C6_1 N4_1 C41_1 C46_1 -102.4(5) . . . . ?
C8_1 N4_1 C41_1 C46_1 75.9(5) . . . . ?
C46_1 C41_1 C42_1 C43_1 1.5(6) . . . . ?
N4_1 C41_1 C42_1 C43_1 179.3(4) . . . . ?
C46_1 C41_1 C42_1 C47_1 179.0(4) . . . . ?
N4_1 C41_1 C42_1 C47_1 -3.2(6) . . . . ?
C41_1 C42_1 C43_1 C44_1 -1.6(6) . . . . ?
C47_1 C42_1 C43_1 C44_1 -179.1(4) . . . . ?
C42_1 C43_1 C44_1 C45_1 0.9(7) . . . . ?
C43_1 C44_1 C45_1 C46_1 0.0(7) . . . . ?
C44_1 C45_1 C46_1 C41_1 -0.1(6) . . . . ?
C44_1 C45_1 C46_1 C49_1 178.4(4) . . . . ?
C42_1 C41_1 C46_1 C45_1 -0.7(6) . . . . ?
N4_1 C41_1 C46_1 C45_1 -178.6(4) . . . . ?
C42_1 C41_1 C46_1 C49_1 -179.1(4) . . . . ?
N4_1 C41_1 C46_1 C49_1 3.1(6) . . . . ?
C41_1 C42_1 C47_1 C48_1 142.4(4) . . . . ?
C43_1 C42_1 C47_1 C48_1 -40.2(6) . . . . ?
C45_1 C46_1 C49_1 C50_1 -59.0(6) . . . . ?
C41_1 C46_1 C49_1 C50_1 119.3(5) . . . . ?
N2_1 C3_1 B1_1 N1_1 -27.2(5) . . . . ?
C9_1 C3_1 B1_1 N1_1 95.2(4) . . . . ?
C2_1 C3_1 B1_1 N1_1 -149.7(4) . . . . ?
N2_1 C3_1 B1_1 C1_1 150.8(3) . . . . ?
C9_1 C3_1 B1_1 C1_1 -86.7(4) . . . . ?
C2_1 C3_1 B1_1 C1_1 28.4(4) . . . . ?
C22_1 C21_1 N1_1 B1_1 -74.8(6) . . . . ?
C26_1 C21_1 N1_1 B1_1 109.9(5) . . . . ?
C22_1 C21_1 N1_1 C5_1 93.1(5) . . . . ?
C26_1 C21_1 N1_1 C5_1 -82.2(5) . . . . ?
C1_1 B1_1 N1_1 C21_1 0.1(8) . . . . ?
C3_1 B1_1 N1_1 C21_1 177.4(4) . . . . ?
C1_1 B1_1 N1_1 C5_1 -166.5(5) . . . . ?
C3_1 B1_1 N1_1 C5_1 10.8(6) . . . . ?
C4_1 C5_1 N1_1 C21_1 170.9(4) . . . . ?
C4_1 C5_1 N1_1 B1_1 -20.5(6) . . . . ?
C2_1 B2_1 C1_1 C1_2 -177.1(4) . . . . ?
C6_1 B2_1 C1_1 C1_2 3.4(7) . . . . ?
C2_1 B2_1 C1_1 B1_1 1.2(5) . . . . ?
C6_1 B2_1 C1_1 B1_1 -178.3(4) . . . . ?
N1_1 B1_1 C1_1 C1_2 -22.4(8) . . . . ?
C3_1 B1_1 C1_1 C1_2 160.1(4) . . . . ?
N1_1 B1_1 C1_1 B2_1 159.5(5) . . . . ?
C3_1 B1_1 C1_1 B2_1 -18.0(4) . . . . ?
B2_1 C1_1 C1_2 C5_2 24.8(6) . . . . ?
B1_1 C1_1 C1_2 C5_2 -152.9(4) . . . . ?
B2_1 C1_1 C1_2 C2_2 -155.3(4) . . . . ?
B1_1 C1_1 C1_2 C2_2 27.0(7) . . . . ?
B2_1 C1_1 C1_2 Fe1_2 111.7(4) . . . . ?
B1_1 C1_1 C1_2 Fe1_2 -66.1(6) . . . . ?
C5_2 C1_2 C2_2 C3_2 -2.0(4) . . . . ?
C1_1 C1_2 C2_2 C3_2 178.1(4) . . . . ?
Fe1_2 C1_2 C2_2 C3_2 -58.4(3) . . . . ?
C5_2 C1_2 C2_2 Fe1_2 56.3(3) . . . . ?
C1_1 C1_2 C2_2 Fe1_2 -123.6(4) . . . . ?
C1_2 C2_2 C3_2 C4_2 1.0(4) . . . . ?
Fe1_2 C2_2 C3_2 C4_2 -59.7(3) . . . . ?
C1_2 C2_2 C3_2 Fe1_2 60.7(3) . . . . ?
C2_2 C3_2 C4_2 C5_2 0.4(4) . . . . ?
Fe1_2 C3_2 C4_2 C5_2 -60.0(3) . . . . ?
C2_2 C3_2 C4_2 Fe1_2 60.4(3) . . . . ?
C3_2 C4_2 C5_2 C1_2 -1.7(4) . . . . ?
Fe1_2 C4_2 C5_2 C1_2 -61.3(3) . . . . ?
C3_2 C4_2 C5_2 Fe1_2 59.6(3) . . . . ?
C2_2 C1_2 C5_2 C4_2 2.3(4) . . . . ?
C1_1 C1_2 C5_2 C4_2 -177.8(3) . . . . ?
Fe1_2 C1_2 C5_2 C4_2 59.1(3) . . . . ?
C2_2 C1_2 C5_2 Fe1_2 -56.8(3) . . . . ?
C1_1 C1_2 C5_2 Fe1_2 123.1(4) . . . . ?
C10_2 C6_2 C7_2 C8_2 -0.1(5) . . . . ?
Fe1_2 C6_2 C7_2 C8_2 59.2(3) . . . . ?
C10_2 C6_2 C7_2 Fe1_2 -59.3(3) . . . . ?
C6_2 C7_2 C8_2 C9_2 -0.1(5) . . . . ?
Fe1_2 C7_2 C8_2 C9_2 58.8(3) . . . . ?
C6_2 C7_2 C8_2 Fe1_2 -58.9(3) . . . . ?
C7_2 C8_2 C9_2 C10_2 0.2(5) . . . . ?
Fe1_2 C8_2 C9_2 C10_2 59.1(3) . . . . ?
C7_2 C8_2 C9_2 Fe1_2 -58.9(3) . . . . ?
C7_2 C6_2 C10_2 C9_2 0.2(5) . . . . ?
Fe1_2 C6_2 C10_2 C9_2 -59.5(3) . . . . ?
C7_2 C6_2 C10_2 Fe1_2 59.7(3) . . . . ?
C8_2 C9_2 C10_2 C6_2 -0.3(5) . . . . ?
Fe1_2 C9_2 C10_2 C6_2 59.6(3) . . . . ?
C8_2 C9_2 C10_2 Fe1_2 -59.8(3) . . . . ?
C5_3 C1_3 C2_3 C3_3 -0.5(5) . . . . ?
C10_1 C1_3 C2_3 C3_3 177.3(4) . . . . ?
Fe1_3 C1_3 C2_3 C3_3 -59.4(3) . . . . ?
C5_3 C1_3 C2_3 Fe1_3 58.8(3) . . . . ?
C10_1 C1_3 C2_3 Fe1_3 -123.3(4) . . . . ?
C1_3 C2_3 C3_3 C4_3 0.2(5) . . . . ?
Fe1_3 C2_3 C3_3 C4_3 -59.0(3) . . . . ?
C1_3 C2_3 C3_3 Fe1_3 59.3(3) . . . . ?
C2_3 C3_3 C4_3 C5_3 0.2(5) . . . . ?
Fe1_3 C3_3 C4_3 C5_3 -59.0(3) . . . . ?
C2_3 C3_3 C4_3 Fe1_3 59.1(3) . . . . ?
C3_3 C4_3 C5_3 C1_3 -0.5(5) . . . . ?
Fe1_3 C4_3 C5_3 C1_3 -59.7(3) . . . . ?
C3_3 C4_3 C5_3 Fe1_3 59.2(3) . . . . ?
C2_3 C1_3 C5_3 C4_3 0.6(5) . . . . ?
C10_1 C1_3 C5_3 C4_3 -177.3(4) . . . . ?
Fe1_3 C1_3 C5_3 C4_3 59.6(3) . . . . ?
C2_3 C1_3 C5_3 Fe1_3 -59.0(3) . . . . ?
C10_1 C1_3 C5_3 Fe1_3 123.1(4) . . . . ?
C10_3 C6_3 C7_3 C8_3 0.2(5) . . . . ?
Fe1_3 C6_3 C7_3 C8_3 59.1(3) . . . . ?
C10_3 C6_3 C7_3 Fe1_3 -58.9(3) . . . . ?
C6_3 C7_3 C8_3 C9_3 -0.4(5) . . . . ?
Fe1_3 C7_3 C8_3 C9_3 58.6(3) . . . . ?
C6_3 C7_3 C8_3 Fe1_3 -59.0(3) . . . . ?
C7_3 C8_3 C9_3 C10_3 0.4(5) . . . . ?
Fe1_3 C8_3 C9_3 C10_3 59.4(3) . . . . ?
C7_3 C8_3 C9_3 Fe1_3 -59.0(3) . . . . ?
C7_3 C6_3 C10_3 C9_3 0.1(5) . . . . ?
Fe1_3 C6_3 C10_3 C9_3 -59.0(3) . . . . ?
C7_3 C6_3 C10_3 Fe1_3 59.1(3) . . . . ?
C8_3 C9_3 C10_3 C6_3 -0.3(5) . . . . ?
Fe1_3 C9_3 C10_3 C6_3 59.5(3) . . . . ?
C8_3 C9_3 C10_3 Fe1_3 -59.8(3) . . . . ?
C3_9 C1_9 C2_9 C3_9 -0.2(10) 2_576 . . . ?
C1_9 C2_9 C3_9 C1_9 0.2(10) . . . 2_576 ?

_refine_diff_density_max         0.867
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.094


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_tobr048_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1907164'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2019-05-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT220_tobr048_a_sq        
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        3.4 Ratio
RESPONSE: Possible disorder that was not solved
;
_vrf_PLAT230_tobr048_a_sq        
;
PROBLEM: Hirshfeld Test Diff for    N1_1     --C5_1     .        5.4 s.u.
RESPONSE: Possible disorder that was not solved
;
_vrf_PLAT723_tobr048_a_sq        
;
PROBLEM: Torsion Calc       54.00, Rep      52(43) Dev...       2.00 Sigma
RESPONSE: Disorder
;
_vrf_PLAT910_tobr048_a_sq        
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         10 Note
RESPONSE: Reflection likely affected by beamstop
;
_vrf_PLAT911_tobr048_a_sq        
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          7 Report
RESPONSE: Reflection likely affected by beamstop
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H72 B2 N4'
_chemical_formula_sum            'C62 H72 B2 N4'
_chemical_formula_weight         894.85

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.9015(13)
_cell_length_b                   23.701(3)
_cell_length_c                   24.120(3)
_cell_angle_alpha                97.712(4)
_cell_angle_beta                 97.821(4)
_cell_angle_gamma                90.381(4)
_cell_volume                     6116.5(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    101(2)
_cell_measurement_reflns_used    9936
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      26.34


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.972
_exptl_crystal_F_000             1928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.297
_exptl_crystal_size_mid          0.246
_exptl_crystal_size_min          0.231
_exptl_absorpt_coefficient_mu    0.056
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6999
_exptl_absorpt_correction_T_max  0.7454
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 1.00 1.00 0.1260
0.00 1.00 -1.00 0.0890
0.00 -1.00 1.00 0.1400
-1.00 1.00 -1.00 0.1060
1.00 -1.00 1.00 0.0990
-1.00 0.00 0.00 0.1280
1.00 1.00 -1.00 0.0810
-1.00 -1.00 1.00 0.1670
-1.00 1.00 0.00 0.1150
1.00 -1.00 0.00 0.0790
-1.00 0.00 1.00 0.1670
1.00 -1.00 -1.00 0.0580
0.00 1.00 0.00 0.1520
0.00 -1.00 0.00 0.0970
0.00 1.00 1.00 0.1700
0.00 0.00 -1.00 0.0250
0.00 0.00 1.00 0.1150

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      101(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            182601
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_av_R_equivalents  0.1010
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.030
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             24104
_reflns_number_gt                14757
_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.
 
 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.
;

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.

The asymmetric unit contained 6 heavily disordered benzene molecules which were removed with the Platon program Squeeze. Overall 255 electrons were removed per unit cell, corresponding to 6 benzene molecules (C6H6 = 42 electrons).
Furthermore, the asymmetric unit contains two structurally distinct molecules (RESI MAIN 1 and 2) of the compound of interest displaying various degrees of disorder.  
In RESI MAIN 1: 
3 ethyl groups are 2-fold disordered in the terminal CH3 group and modelled using separate free variables and PART 1 and -1, namely C32 (ratio = 43:57), C40 (ratio = 31:69) and C50 (ratio = 47:53). In each case the hydrogen atoms of the adjacent CH2 unit (C31, C39 and C49, respectively) were also modelled with the same disorder in PART 1 and -1 to avoid bumping. The ADPS within these ethyl groups were restrained with SIMU 0.005 and the C31 C32 bond lengths equalized with SADI 0.005. 
Furthermore, the entire Dep group C53 > C62 (RESI Dep 30 and 31) is 2-fold disordered and was modelled using a separate free variable and PART 1 and -1 (ratio = 31:69). The ADPs within these two residues were restrained with SIMU 0.005 and the benzene rings with AFIX 66.
In RESI MAIN 2: 
3 ethyl groups are 2-fold disordered in the terminal CH3 group and modelled using separate free variables and PART 1 and -1, namely C40 (ratio = 31:69), C52 (ratio = 75:25) and C60 (ratio = 73:27). In each case the hydrogen atoms of the adjacent CH2 unit (C39, C51 and C59, respectively) were also modelled with the same disorder in PART 1 and -1 to avoid bumping. The ADPS within these ethyl groups were restrained with SIMU 0.005 (0.002 for C51 C52). 
The ethyl group C41 C42 (RESI Eth 40 and 41) was modelled as 2-fold disordered in both atoms using a separate free variable and PART 1 and -1 (ratio = 88:12). The ADPS within the parts were restrained with SIMU 0.005 and the C41 C42 and C34 C41 bond lengths fixed with DFIX 1.51 0.005.,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0947P)²+1.1603P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         24104
_refine_ls_number_parameters     1386
_refine_ls_number_restraints     311
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0632
_refine_ls_wR_factor_ref         0.1967
_refine_ls_wR_factor_gt          0.1719
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.123
_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
B1_1 B 0.32090(19) 0.04288(9) 0.31077(10) 0.0355(5) Uani 1 1 d . . . . .
C1_1 C 0.46102(18) 0.03711(9) 0.34170(9) 0.0407(5) Uani 1 1 d . . . . .
H1A_1 H 0.498939 0.074822 0.357930 0.049 Uiso 1 1 calc R U . . .
H1AB_1 H 0.463458 0.012465 0.371859 0.049 Uiso 1 1 calc R U . . .
N1_1 N 0.25819(15) 0.09950(7) 0.32468(7) 0.0402(4) Uani 1 1 d . . . . .
B2_1 B 0.52725(19) 0.00870(9) 0.29093(10) 0.0376(5) Uani 1 1 d . . . . .
C2_1 C 0.45367(17) 0.00854(8) 0.23420(8) 0.0382(4) Uani 1 1 d . . . . .
N2_1 N 0.24411(14) 0.04987(7) 0.20729(7) 0.0412(4) Uani 1 1 d . . . . .
C3_1 C 0.33842(17) 0.03332(8) 0.24464(8) 0.0370(4) Uani 1 1 d . . . . .
N3_1 N 0.69149(15) -0.07100(7) 0.29340(8) 0.0454(4) Uani 1 1 d . . . . .
C4_1 C 0.13743(19) 0.07545(11) 0.23219(9) 0.0529(6) Uani 1 1 d . . . . .
H4A_1 H 0.089685 0.045142 0.244966 0.064 Uiso 1 1 calc R U . . .
H4AB_1 H 0.082406 0.091931 0.202691 0.064 Uiso 1 1 calc R U . . .
N4_1 N 0.75886(15) 0.01217(8) 0.33655(8) 0.0500(5) Uani 1 1 d . . . . .
C5_1 C 0.1747(2) 0.12082(10) 0.28094(10) 0.0521(6) Uani 1 1 d . . . . .
H5A_1 H 0.215581 0.152926 0.267656 0.063 Uiso 1 1 calc R U . . .
H5AB_1 H 0.099884 0.135332 0.296659 0.063 Uiso 1 1 calc R U . . .
C6_1 C 0.66207(17) -0.01682(8) 0.30556(9) 0.0401(5) Uani 1 1 d . . . . .
C7_1 C 0.8167(2) -0.08280(11) 0.32096(12) 0.0641(7) Uani 1 1 d . . . . .
H7A_1 H 0.867533 -0.101666 0.293185 0.077 Uiso 1 1 calc R U . . .
H7AB_1 H 0.812245 -0.107042 0.351048 0.077 Uiso 1 1 calc R U . . .
C8_1 C 0.8681(2) -0.02394(10) 0.34530(13) 0.0658(7) Uani 1 1 d . . . . .
H8A_1 H 0.900311 -0.022046 0.385934 0.079 Uiso 1 1 calc R U . . .
H8AB_1 H 0.935116 -0.012490 0.324901 0.079 Uiso 1 1 calc R U . . .
C9_1 C 0.24067(19) -0.01151(9) 0.31922(9) 0.0447(5) Uani 1 1 d . . . . .
C10_1 C 0.1894(2) -0.05498(10) 0.32465(10) 0.0524(6) Uani 1 1 d . . . . .
C11_1 C 0.14188(19) -0.10952(10) 0.33353(11) 0.0545(6) Uani 1 1 d . . . . .
C12_1 C 0.1273(2) -0.15529(12) 0.29018(13) 0.0698(7) Uani 1 1 d . . . . .
H12_1 H 0.142221 -0.149980 0.253306 0.084 Uiso 1 1 calc R U . . .
C13_1 C 0.0911(3) -0.20835(13) 0.30073(17) 0.0865(9) Uani 1 1 d . . . . .
H13_1 H 0.082748 -0.239525 0.271178 0.104 Uiso 1 1 calc R U . . .
C14_1 C 0.0672(3) -0.21634(14) 0.35315(19) 0.0967(11) Uani 1 1 d . . . . .
H14_1 H 0.043747 -0.253168 0.360026 0.116 Uiso 1 1 calc R U . . .
C15_1 C 0.0769(3) -0.17161(15) 0.39611(16) 0.0922(10) Uani 1 1 d . . . . .
H15_1 H 0.058086 -0.177180 0.432341 0.111 Uiso 1 1 calc R U . . .
C16_1 C 0.1142(3) -0.11827(12) 0.38628(13) 0.0720(8) Uani 1 1 d . . . . .
H16_1 H 0.120886 -0.087290 0.416018 0.086 Uiso 1 1 calc R U . . .
C17_1 C 0.4837(2) -0.01268(11) 0.17660(10) 0.0524(5) Uani 1 1 d . U . . .
C18_1 C 0.5729(3) 0.01274(14) 0.15172(12) 0.0722(6) Uani 1 1 d . U . . .
H18_1 H 0.622241 0.043608 0.172735 0.087 Uiso 1 1 calc R U . . .
C19_1 C 0.5915(3) -0.00639(15) 0.09596(13) 0.0851(7) Uani 1 1 d . U . . .
H19_1 H 0.652621 0.011842 0.079493 0.102 Uiso 1 1 calc R U . . .
C20_1 C 0.5239(3) -0.05009(16) 0.06582(13) 0.0874(7) Uani 1 1 d . U . . .
H20_1 H 0.536004 -0.062016 0.027798 0.105 Uiso 1 1 calc R U . . .
C21_1 C 0.4379(3) -0.07768(14) 0.08895(12) 0.0809(7) Uani 1 1 d . U . . .
H21_1 H 0.391298 -0.109188 0.067544 0.097 Uiso 1 1 calc R U . . .
C22_1 C 0.4189(2) -0.05920(12) 0.14455(10) 0.0627(5) Uani 1 1 d . U . . .
H22_1 H 0.359939 -0.079023 0.160851 0.075 Uiso 1 1 calc R U . . .
C23_1 C 0.29767(18) 0.13849(8) 0.37399(9) 0.0401(5) Uani 1 1 d . . . . .
C24_1 C 0.3941(2) 0.17814(9) 0.37562(9) 0.0464(5) Uani 1 1 d . . . . .
C25_1 C 0.4300(2) 0.21521(10) 0.42531(11) 0.0615(6) Uani 1 1 d . . . . .
H25_1 H 0.495531 0.242208 0.426692 0.074 Uiso 1 1 calc R U . . .
C26_1 C 0.3723(3) 0.21337(11) 0.47230(11) 0.0682(7) Uani 1 1 d . . . . .
H26_1 H 0.397903 0.238891 0.505823 0.082 Uiso 1 1 calc R U . . .
C27_1 C 0.2775(3) 0.17449(11) 0.47057(11) 0.0653(7) Uani 1 1 d . . . . .
H27_1 H 0.238239 0.173301 0.503240 0.078 Uiso 1 1 calc R U . . .
C28_1 C 0.2378(2) 0.13686(9) 0.42210(10) 0.0500(5) Uani 1 1 d . . . . .
C29_1 C 0.4611(2) 0.18153(11) 0.32535(11) 0.0582(6) Uani 1 1 d . . . . .
H29A_1 H 0.434004 0.148764 0.296151 0.070 Uiso 1 1 calc R U . . .
H29B_1 H 0.551098 0.178241 0.337176 0.070 Uiso 1 1 calc R U . . .
C30_1 C 0.4394(3) 0.23607(12) 0.29948(14) 0.0848(9) Uani 1 1 d . . . . .
H30A_1 H 0.488283 0.236229 0.268291 0.127 Uiso 1 1 calc R U . . .
H30B_1 H 0.464479 0.268830 0.328253 0.127 Uiso 1 1 calc R U . . .
H30C_1 H 0.351254 0.238404 0.285179 0.127 Uiso 1 1 calc R U . . .
C31_1 C 0.1328(3) 0.09464(12) 0.42102(12) 0.0714(7) Uani 1 1 d D U . . .
H31A_1 H 0.059179 0.115978 0.430744 0.086 Uiso 0.430(6) 1 calc R U P A 1
H31B_1 H 0.111988 0.074904 0.381962 0.086 Uiso 0.430(6) 1 calc R U P A 1
H31C_1 H 0.059131 0.107448 0.397698 0.086 Uiso 0.570(6) 1 calc R U P A -1
H31D_1 H 0.155895 0.057527 0.401642 0.086 Uiso 0.570(6) 1 calc R U P A -1
C32A_1 C 0.1567(8) 0.0521(3) 0.4586(3) 0.0819(17) Uani 0.430(6) 1 d D U P A 1
H32A_1 H 0.078604 0.032972 0.462035 0.123 Uiso 0.430(6) 1 calc R U P A 1
H32B_1 H 0.194430 0.070434 0.495955 0.123 Uiso 0.430(6) 1 calc R U P A 1
H32C_1 H 0.213281 0.023967 0.443404 0.123 Uiso 0.430(6) 1 calc R U P A 1
C32B_1 C 0.0965(6) 0.0852(3) 0.4758(2) 0.0854(15) Uani 0.570(6) 1 d D U P A -1
H32D_1 H 0.027783 0.057212 0.469574 0.128 Uiso 0.570(6) 1 calc R U P A -1
H32E_1 H 0.070511 0.121200 0.495277 0.128 Uiso 0.570(6) 1 calc R U P A -1
H32F_1 H 0.167245 0.070911 0.499114 0.128 Uiso 0.570(6) 1 calc R U P A -1
C33_1 C 0.23528(19) 0.04526(10) 0.14681(9) 0.0462(5) Uani 1 1 d . . . . .
C34_1 C 0.1566(2) 0.00301(11) 0.11386(10) 0.0595(6) Uani 1 1 d . . . . .
C35_1 C 0.1453(3) 0.00101(15) 0.05520(12) 0.0788(9) Uani 1 1 d . . . . .
H35_1 H 0.091417 -0.026753 0.031745 0.095 Uiso 1 1 calc R U . . .
C36_1 C 0.2104(3) 0.03832(17) 0.03097(12) 0.0886(10) Uani 1 1 d . . . . .
H36_1 H 0.202593 0.035884 -0.008998 0.106 Uiso 1 1 calc R U . . .
C37_1 C 0.2870(3) 0.07923(15) 0.06428(12) 0.0769(8) Uani 1 1 d . . . . .
H37_1 H 0.331585 0.104909 0.046882 0.092 Uiso 1 1 calc R U . . .
C38_1 C 0.3011(2) 0.08402(11) 0.12277(10) 0.0550(6) Uani 1 1 d . . . . .
C39_1 C 0.0872(3) -0.03903(14) 0.13963(14) 0.0868(9) Uani 1 1 d . U . . .
H39A_1 H 0.123699 -0.038817 0.179557 0.104 Uiso 0.695(6) 1 calc R U P B 1
H39B_1 H 0.095670 -0.077699 0.119404 0.104 Uiso 0.695(6) 1 calc R U P B 1
H39C_1 H 0.006687 -0.023143 0.147615 0.104 Uiso 0.305(6) 1 calc R U P B -1
H39D_1 H 0.135082 -0.046016 0.175879 0.104 Uiso 0.305(6) 1 calc R U P B -1
C40A_1 C -0.0516(5) -0.0251(3) 0.1369(3) 0.122(2) Uani 0.695(6) 1 d . U P B 1
H40A_1 H -0.095003 -0.054463 0.152344 0.182 Uiso 0.695(6) 1 calc R U P B 1
H40B_1 H -0.087365 -0.024049 0.097509 0.182 Uiso 0.695(6) 1 calc R U P B 1
H40C_1 H -0.060531 0.012070 0.159078 0.182 Uiso 0.695(6) 1 calc R U P B 1
C40B_1 C 0.0648(14) -0.0956(5) 0.0999(6) 0.125(4) Uani 0.305(6) 1 d . U P B -1
H40D_1 H 0.083780 -0.127382 0.121442 0.187 Uiso 0.305(6) 1 calc R U P B -1
H40E_1 H 0.118324 -0.096641 0.070259 0.187 Uiso 0.305(6) 1 calc R U P B -1
H40F_1 H -0.022130 -0.098733 0.082542 0.187 Uiso 0.305(6) 1 calc R U P B -1
C41_1 C 0.3824(3) 0.12995(12) 0.16028(12) 0.0692(7) Uani 1 1 d . . . . .
H41A_1 H 0.328241 0.156399 0.180472 0.083 Uiso 1 1 calc R U . . .
H41B_1 H 0.435603 0.111725 0.189088 0.083 Uiso 1 1 calc R U . . .
C42_1 C 0.4646(4) 0.16454(16) 0.13153(16) 0.1096(12) Uani 1 1 d . . . . .
H42A_1 H 0.514685 0.191854 0.159891 0.164 Uiso 1 1 calc R U . . .
H42B_1 H 0.413304 0.185137 0.104669 0.164 Uiso 1 1 calc R U . . .
H42C_1 H 0.519215 0.139129 0.111303 0.164 Uiso 1 1 calc R U . . .
C43_1 C 0.60691(19) -0.11696(8) 0.26647(10) 0.0447(5) Uani 1 1 d . . . . .
C44_1 C 0.5172(2) -0.13574(10) 0.29649(11) 0.0545(6) Uani 1 1 d . . . . .
C45_1 C 0.4375(2) -0.17959(12) 0.26788(16) 0.0756(8) Uani 1 1 d . . . . .
H45_1 H 0.374459 -0.193381 0.286550 0.091 Uiso 1 1 calc R U . . .
C46_1 C 0.4471(3) -0.20347(12) 0.21368(17) 0.0843(10) Uani 1 1 d . . . . .
H46_1 H 0.390418 -0.232899 0.195196 0.101 Uiso 1 1 calc R U . . .
C47_1 C 0.5377(3) -0.18503(11) 0.18642(13) 0.0744(8) Uani 1 1 d . . . . .
H47_1 H 0.544071 -0.202145 0.149020 0.089 Uiso 1 1 calc R U . . .
C48_1 C 0.6210(2) -0.14170(10) 0.21208(10) 0.0555(6) Uani 1 1 d . . . . .
C49_1 C 0.5075(3) -0.11288(12) 0.35654(12) 0.0725(7) Uani 1 1 d . U . . .
H49A_1 H 0.418555 -0.109257 0.360374 0.087 Uiso 0.474(8) 1 calc R U P C 1
H49B_1 H 0.545173 -0.074010 0.364301 0.087 Uiso 0.474(8) 1 calc R U P C 1
H49C_1 H 0.440615 -0.084890 0.357723 0.087 Uiso 0.526(8) 1 calc R U P C -1
H49D_1 H 0.586222 -0.093050 0.374222 0.087 Uiso 0.526(8) 1 calc R U P C -1
C50A_1 C 0.5667(9) -0.1468(3) 0.4022(3) 0.0894(17) Uani 0.474(8) 1 d . U P C 1
H50A_1 H 0.520259 -0.141422 0.434442 0.134 Uiso 0.474(8) 1 calc R U P C 1
H50B_1 H 0.652606 -0.133358 0.414451 0.134 Uiso 0.474(8) 1 calc R U P C 1
H50C_1 H 0.565379 -0.187258 0.386945 0.134 Uiso 0.474(8) 1 calc R U P C 1
C50B_1 C 0.4802(8) -0.1607(3) 0.3896(3) 0.0872(16) Uani 0.526(8) 1 d . U P C -1
H50D_1 H 0.451588 -0.144596 0.425035 0.131 Uiso 0.526(8) 1 calc R U P C -1
H50E_1 H 0.555639 -0.182046 0.397942 0.131 Uiso 0.526(8) 1 calc R U P C -1
H50F_1 H 0.415655 -0.186378 0.367105 0.131 Uiso 0.526(8) 1 calc R U P C -1
C51_1 C 0.7222(3) -0.12442(12) 0.18107(12) 0.0727(7) Uani 1 1 d . . . . .
H51A_1 H 0.761602 -0.088215 0.201013 0.087 Uiso 1 1 calc R U . . .
H51B_1 H 0.686081 -0.117772 0.142634 0.087 Uiso 1 1 calc R U . . .
C52_1 C 0.8206(3) -0.16973(15) 0.17663(15) 0.0947(10) Uani 1 1 d . . . . .
H52A_1 H 0.882965 -0.157752 0.154636 0.142 Uiso 1 1 calc R U . . .
H52B_1 H 0.781558 -0.205916 0.157822 0.142 Uiso 1 1 calc R U . . .
H52C_1 H 0.860394 -0.174626 0.214570 0.142 Uiso 1 1 calc R U . . .
C53_3 C 0.7674(6) 0.07268(15) 0.3573(2) 0.0534(12) Uani 0.688(12) 1 d G U P D 1
C54_3 C 0.8008(6) 0.1102(2) 0.3219(2) 0.0570(11) Uani 0.688(12) 1 d G U P D 1
C55_3 C 0.8237(5) 0.16740(19) 0.3426(3) 0.0744(14) Uani 0.688(12) 1 d G U P D 1
H55_3 H 0.846539 0.193015 0.318445 0.089 Uiso 0.688(12) 1 calc R U P D 1
C56_3 C 0.8133(5) 0.18717(15) 0.3987(3) 0.0835(16) Uani 0.688(12) 1 d G U P D 1
H56_3 H 0.829007 0.226292 0.412788 0.100 Uiso 0.688(12) 1 calc R U P D 1
C57_3 C 0.7800(5) 0.1497(2) 0.4340(2) 0.0786(16) Uani 0.688(12) 1 d G U P D 1
H57_3 H 0.772843 0.163203 0.472314 0.094 Uiso 0.688(12) 1 calc R U P D 1
C58_3 C 0.7570(6) 0.0924(2) 0.4133(2) 0.0655(13) Uani 0.688(12) 1 d G U P D 1
C59_3 C 0.7223(7) 0.0517(3) 0.4516(3) 0.0766(16) Uani 0.688(12) 1 d . U P D 1
H59A_3 H 0.798661 0.041999 0.475259 0.092 Uiso 0.688(12) 1 calc R U P D 1
H59B_3 H 0.688714 0.016180 0.427896 0.092 Uiso 0.688(12) 1 calc R U P D 1
C60_3 C 0.6279(6) 0.0728(4) 0.4906(2) 0.0914(18) Uani 0.688(12) 1 d . U P D 1
H60A_3 H 0.662859 0.070664 0.529879 0.137 Uiso 0.688(12) 1 calc R U P D 1
H60B_3 H 0.552365 0.048896 0.480739 0.137 Uiso 0.688(12) 1 calc R U P D 1
H60C_3 H 0.608060 0.112350 0.486161 0.137 Uiso 0.688(12) 1 calc R U P D 1
C61_3 C 0.8140(7) 0.0897(3) 0.2603(3) 0.0744(15) Uani 0.688(12) 1 d . U P D 1
H61A_3 H 0.890791 0.067686 0.259519 0.089 Uiso 0.688(12) 1 calc R U P D 1
H61B_3 H 0.743753 0.063051 0.244320 0.089 Uiso 0.688(12) 1 calc R U P D 1
C62_3 C 0.8180(6) 0.1336(3) 0.2229(3) 0.0927(17) Uani 0.688(12) 1 d . U P D 1
H62A_3 H 0.736556 0.135636 0.200518 0.139 Uiso 0.688(12) 1 calc R U P D 1
H62B_3 H 0.880114 0.123933 0.197645 0.139 Uiso 0.688(12) 1 calc R U P D 1
H62C_3 H 0.840069 0.170575 0.245790 0.139 Uiso 0.688(12) 1 calc R U P D 1
C53_31 C 0.7676(17) 0.0688(4) 0.3626(7) 0.072(3) Uani 0.312(12) 1 d G U P D -1
C54_31 C 0.7998(16) 0.1141(6) 0.3359(5) 0.077(3) Uani 0.312(12) 1 d G U P D -1
C55_31 C 0.8100(12) 0.1690(5) 0.3652(6) 0.072(3) Uani 0.312(12) 1 d G U P D -1
H55_31 H 0.832040 0.199917 0.346915 0.087 Uiso 0.312(12) 1 calc R U P D -1
C56_31 C 0.7881(10) 0.1786(4) 0.4210(5) 0.074(3) Uani 0.312(12) 1 d G U P D -1
H56_31 H 0.795094 0.216072 0.440992 0.089 Uiso 0.312(12) 1 calc R U P D -1
C57_31 C 0.7559(11) 0.1333(5) 0.4477(5) 0.077(3) Uani 0.312(12) 1 d G U P D -1
H57_31 H 0.740870 0.139816 0.485910 0.092 Uiso 0.312(12) 1 calc R U P D -1
C58_31 C 0.7456(14) 0.0784(4) 0.4185(6) 0.071(2) Uani 0.312(12) 1 d G U P D -1
C59_31 C 0.7144(17) 0.0296(6) 0.4528(8) 0.081(3) Uani 0.312(12) 1 d . U P D -1
H59A_31 H 0.794145 0.016307 0.470715 0.098 Uiso 0.312(12) 1 calc R U P D -1
H59B_31 H 0.676664 -0.002463 0.425086 0.098 Uiso 0.312(12) 1 calc R U P D -1
C60_31 C 0.6277(12) 0.0406(7) 0.5002(6) 0.091(3) Uani 0.312(12) 1 d . U P D -1
H60A_31 H 0.673382 0.033766 0.536484 0.137 Uiso 0.312(12) 1 calc R U P D -1
H60B_31 H 0.555123 0.014810 0.490558 0.137 Uiso 0.312(12) 1 calc R U P D -1
H60C_31 H 0.600770 0.080158 0.503067 0.137 Uiso 0.312(12) 1 calc R U P D -1
C61_31 C 0.814(2) 0.0996(8) 0.2776(9) 0.089(3) Uani 0.312(12) 1 d . U P D -1
H61A_31 H 0.765930 0.063877 0.262978 0.107 Uiso 0.312(12) 1 calc R U P D -1
H61B_31 H 0.902220 0.091501 0.275459 0.107 Uiso 0.312(12) 1 calc R U P D -1
C62_31 C 0.7720(18) 0.1464(6) 0.2350(7) 0.100(3) Uani 0.312(12) 1 d . U P D -1
H62A_31 H 0.681963 0.143798 0.224154 0.151 Uiso 0.312(12) 1 calc R U P D -1
H62B_31 H 0.812957 0.138626 0.201174 0.151 Uiso 0.312(12) 1 calc R U P D -1
H62C_31 H 0.795894 0.184739 0.254268 0.151 Uiso 0.312(12) 1 calc R U P D -1
B1_2 B 0.8557(2) 0.54375(9) 0.31175(10) 0.0371(5) Uani 1 1 d . . . . .
C1_2 C 0.73291(18) 0.53980(9) 0.34226(9) 0.0428(5) Uani 1 1 d . . . . .
H1A_2 H 0.746009 0.515911 0.373115 0.051 Uiso 1 1 calc R U . . .
H1AB_2 H 0.706213 0.577988 0.357342 0.051 Uiso 1 1 calc R U . . .
N1_2 N 0.93162(15) 0.59900(7) 0.32588(7) 0.0399(4) Uani 1 1 d . . . . .
B2_2 B 0.6372(2) 0.51080(10) 0.29115(11) 0.0404(5) Uani 1 1 d . . . . .
C2_2 C 0.67796(17) 0.50876(9) 0.23499(9) 0.0422(5) Uani 1 1 d . . . . .
N2_2 N 0.87636(15) 0.54786(7) 0.20892(7) 0.0419(4) Uani 1 1 d . . . . .
C3_2 C 0.80170(17) 0.53317(8) 0.24598(9) 0.0395(4) Uani 1 1 d . . . . .
N3_2 N 0.42752(16) 0.51559(8) 0.33394(8) 0.0497(5) Uani 1 1 d . . . . .
C4_2 C 0.99862(19) 0.57269(11) 0.23404(9) 0.0529(6) Uani 1 1 d . . . . .
H4A_2 H 1.037674 0.588609 0.204593 0.063 Uiso 1 1 calc R U . . .
H4AB_2 H 1.051892 0.542144 0.247246 0.063 Uiso 1 1 calc R U . . .
N4_2 N 0.47715(15) 0.43068(7) 0.29749(8) 0.0449(4) Uani 1 1 d . . . . .
C5_2 C 0.9925(2) 0.61849(10) 0.28240(10) 0.0532(6) Uani 1 1 d . . . . .
H5A_2 H 1.077578 0.632072 0.298598 0.064 Uiso 1 1 calc R U . . .
H5AB_2 H 0.947269 0.651028 0.268484 0.064 Uiso 1 1 calc R U . . .
C6_2 C 0.50968(18) 0.48579(9) 0.30602(9) 0.0423(5) Uani 1 1 d . . . . .
C7_2 C 0.3223(2) 0.47893(10) 0.34207(12) 0.0603(6) Uani 1 1 d . . . . .
H7A_2 H 0.245246 0.487354 0.318110 0.072 Uiso 1 1 calc R U . . .
H7AB_2 H 0.307942 0.483778 0.382075 0.072 Uiso 1 1 calc R U . . .
C8_2 C 0.3657(2) 0.41956(10) 0.32387(12) 0.0625(7) Uani 1 1 d . . . . .
H8A_2 H 0.386931 0.398769 0.356708 0.075 Uiso 1 1 calc R U . . .
H8AB_2 H 0.301735 0.397333 0.296344 0.075 Uiso 1 1 calc R U . . .
C9_2 C 0.93735(19) 0.48831(9) 0.32135(9) 0.0461(5) Uani 1 1 d . . . . .
C10_2 C 0.9896(2) 0.44395(10) 0.32585(10) 0.0515(5) Uani 1 1 d . . . . .
C11_2 C 1.04415(19) 0.38963(9) 0.33357(11) 0.0502(5) Uani 1 1 d . . . . .
C12_2 C 1.0927(3) 0.37867(12) 0.38706(12) 0.0681(7) Uani 1 1 d . . . . .
H12_2 H 1.094175 0.407795 0.418327 0.082 Uiso 1 1 calc R U . . .
C13_2 C 1.1390(3) 0.32601(14) 0.39554(15) 0.0863(9) Uani 1 1 d . . . . .
H13_2 H 1.172363 0.319117 0.432434 0.104 Uiso 1 1 calc R U . . .
C14_2 C 1.1370(3) 0.28350(13) 0.35060(17) 0.0887(10) Uani 1 1 d . . . . .
H14_2 H 1.167585 0.247059 0.356567 0.106 Uiso 1 1 calc R U . . .
C15_2 C 1.0910(3) 0.29359(12) 0.29757(16) 0.0798(9) Uani 1 1 d . . . . .
H15_2 H 1.090095 0.264247 0.266524 0.096 Uiso 1 1 calc R U . . .
C16_2 C 1.0457(2) 0.34667(12) 0.28885(12) 0.0644(7) Uani 1 1 d . . . . .
H16_2 H 1.015215 0.353611 0.251626 0.077 Uiso 1 1 calc R U . . .
C17_2 C 0.6174(2) 0.48563(11) 0.17769(10) 0.0573(5) Uani 1 1 d . U . . .
C18_2 C 0.5142(3) 0.50993(14) 0.15003(12) 0.0755(6) Uani 1 1 d . U . . .
H18_2 H 0.476167 0.541091 0.169523 0.091 Uiso 1 1 calc R U . . .
C19_2 C 0.4661(3) 0.48953(16) 0.09474(13) 0.0911(7) Uani 1 1 d . U . . .
H19_2 H 0.395810 0.506678 0.076673 0.109 Uiso 1 1 calc R U . . .
C20_2 C 0.5200(3) 0.44462(16) 0.06623(14) 0.0921(7) Uani 1 1 d . U . . .
H20_2 H 0.488120 0.431439 0.028006 0.110 Uiso 1 1 calc R U . . .
C21_2 C 0.6181(3) 0.41877(15) 0.09175(12) 0.0849(7) Uani 1 1 d . U . . .
H21_2 H 0.653762 0.387128 0.071829 0.102 Uiso 1 1 calc R U . . .
C22_2 C 0.6667(3) 0.43890(12) 0.14767(11) 0.0679(6) Uani 1 1 d . U . . .
H22_2 H 0.734843 0.420244 0.165573 0.081 Uiso 1 1 calc R U . . .
C23_2 C 0.92550(18) 0.63976(8) 0.37439(8) 0.0396(4) Uani 1 1 d . . . . .
C24_2 C 1.0161(2) 0.63970(10) 0.42191(9) 0.0504(5) Uani 1 1 d . . . . .
C25_2 C 1.0118(3) 0.68070(11) 0.46846(11) 0.0659(7) Uani 1 1 d . . . . .
H25_2 H 1.073252 0.681201 0.500486 0.079 Uiso 1 1 calc R U . . .
C26_2 C 0.9213(3) 0.72037(12) 0.46938(11) 0.0693(7) Uani 1 1 d . . . . .
H26_2 H 0.919759 0.747877 0.501765 0.083 Uiso 1 1 calc R U . . .
C27_2 C 0.8326(3) 0.72009(10) 0.42314(11) 0.0607(6) Uani 1 1 d . . . . .
H27_2 H 0.769577 0.747535 0.423975 0.073 Uiso 1 1 calc R U . . .
C28_2 C 0.83311(19) 0.68036(9) 0.37487(9) 0.0454(5) Uani 1 1 d . . . . .
C29_2 C 1.1137(2) 0.59503(12) 0.42389(11) 0.0653(7) Uani 1 1 d . . . . .
H29A_2 H 1.195411 0.613603 0.438662 0.078 Uiso 1 1 calc R U . . .
H29B_2 H 1.117878 0.575900 0.385122 0.078 Uiso 1 1 calc R U . . .
C30_2 C 1.0867(3) 0.55109(13) 0.46077(14) 0.0895(9) Uani 1 1 d . . . . .
H30A_2 H 1.152368 0.523043 0.461352 0.134 Uiso 1 1 calc R U . . .
H30B_2 H 1.006993 0.531846 0.445625 0.134 Uiso 1 1 calc R U . . .
H30C_2 H 1.083256 0.569850 0.499266 0.134 Uiso 1 1 calc R U . . .
C31_2 C 0.7339(2) 0.68349(11) 0.32518(11) 0.0585(6) Uani 1 1 d . . . . .
H31A_2 H 0.740448 0.650052 0.296449 0.070 Uiso 1 1 calc R U . . .
H31B_2 H 0.651831 0.680929 0.338055 0.070 Uiso 1 1 calc R U . . .
C32_2 C 0.7400(3) 0.73684(12) 0.29764(14) 0.0846(9) Uani 1 1 d . . . . .
H32A_2 H 0.670686 0.736379 0.267104 0.127 Uiso 1 1 calc R U . . .
H32B_2 H 0.818366 0.738418 0.282134 0.127 Uiso 1 1 calc R U . . .
H32C_2 H 0.735092 0.770330 0.325800 0.127 Uiso 1 1 calc R U . . .
C33_2 C 0.85212(19) 0.54170(10) 0.14802(9) 0.0466(5) Uani 1 1 d . . . . .
C34_2 C 0.7748(2) 0.58017(10) 0.12204(10) 0.0553(6) Uani 1 1 d D . . . .
C35_2 C 0.7577(3) 0.57438(14) 0.06345(12) 0.0754(8) Uani 1 1 d . . . . .
H35_2 H 0.704281 0.599513 0.044773 0.090 Uiso 1 1 calc R U . . .
C36_2 C 0.8163(3) 0.53323(16) 0.03193(12) 0.0844(10) Uani 1 1 d . . . . .
H36_2 H 0.804309 0.530402 -0.008113 0.101 Uiso 1 1 calc R U . . .
C37_2 C 0.8920(3) 0.49623(15) 0.05830(12) 0.0784(9) Uani 1 1 d . . . . .
H37_2 H 0.932036 0.467842 0.036034 0.094 Uiso 1 1 calc R U . . .
C38_2 C 0.9119(2) 0.49902(11) 0.11663(10) 0.0591(6) Uani 1 1 d . . . . .
C39_2 C 0.9933(3) 0.45705(14) 0.14453(14) 0.0878(9) Uani 1 1 d . U . . .
H39A_2 H 0.967393 0.418062 0.126320 0.105 Uiso 0.694(6) 1 calc R U P E 1
H39B_2 H 0.980834 0.459941 0.184699 0.105 Uiso 0.694(6) 1 calc R U P E 1
H39C_2 H 1.077403 0.474280 0.156018 0.105 Uiso 0.306(6) 1 calc R U P E -1
H39D_2 H 0.960383 0.449552 0.179196 0.105 Uiso 0.306(6) 1 calc R U P E -1
C40A_2 C 1.1301(5) 0.4660(3) 0.1414(2) 0.1110(17) Uani 0.694(6) 1 d . U P E 1
H40A_2 H 1.178524 0.440206 0.163815 0.166 Uiso 0.694(6) 1 calc R U P E 1
H40B_2 H 1.155024 0.505531 0.156455 0.166 Uiso 0.694(6) 1 calc R U P E 1
H40C_2 H 1.145056 0.458159 0.102006 0.166 Uiso 0.694(6) 1 calc R U P E 1
C40B_2 C 1.0022(12) 0.4038(5) 0.1091(5) 0.105(3) Uani 0.306(6) 1 d . U P E -1
H40D_2 H 1.010461 0.372832 0.132462 0.157 Uiso 0.306(6) 1 calc R U P E -1
H40E_2 H 1.074902 0.405146 0.089446 0.157 Uiso 0.306(6) 1 calc R U P E -1
H40F_2 H 0.927402 0.397030 0.081358 0.157 Uiso 0.306(6) 1 calc R U P E -1
C41_4 C 0.7164(6) 0.62708(17) 0.1577(2) 0.0705(15) Uani 0.883(7) 1 d D U P F 1
H41A_4 H 0.676043 0.609626 0.185818 0.085 Uiso 0.883(7) 1 calc R U P F 1
H41B_4 H 0.783563 0.652925 0.178773 0.085 Uiso 0.883(7) 1 calc R U P F 1
C42_4 C 0.6224(4) 0.66260(18) 0.12745(17) 0.0993(15) Uani 0.883(7) 1 d D U P F
1
H42A_4 H 0.585963 0.688966 0.155210 0.149 Uiso 0.883(7) 1 calc R U P F 1
H42B_4 H 0.557136 0.637684 0.104550 0.149 Uiso 0.883(7) 1 calc R U P F 1
H42C_4 H 0.662981 0.684300 0.102903 0.149 Uiso 0.883(7) 1 calc R U P F 1
C41_41 C 0.707(5) 0.6238(9) 0.157(2) 0.074(10) Uani 0.117(7) 1 d D U P F -1
H41A_41 H 0.616399 0.616461 0.147223 0.089 Uiso 0.117(7) 1 calc R U P F -1
H41B_41 H 0.729498 0.620245 0.197608 0.089 Uiso 0.117(7) 1 calc R U P F -1
C42_41 C 0.738(3) 0.6834(11) 0.1471(12) 0.078(9) Uani 0.117(7) 1 d D U P F -1
H42A_41 H 0.677382 0.709756 0.161729 0.118 Uiso 0.117(7) 1 calc R U P F -1
H42B_41 H 0.735951 0.684439 0.106552 0.118 Uiso 0.117(7) 1 calc R U P F -1
H42C_41 H 0.821037 0.694754 0.166709 0.118 Uiso 0.117(7) 1 calc R U P F -1
C43_2 C 0.42891(19) 0.57615(9) 0.35448(11) 0.0509(6) Uani 1 1 d . . . . .
C44_2 C 0.4706(2) 0.59396(10) 0.41160(11) 0.0589(6) Uani 1 1 d . . . . .
C45_2 C 0.4584(3) 0.65081(12) 0.43220(14) 0.0761(8) Uani 1 1 d . . . . .
H45_2 H 0.486097 0.663973 0.470867 0.091 Uiso 1 1 calc R U . . .
C46_2 C 0.4072(3) 0.68814(13) 0.39783(16) 0.0854(9) Uani 1 1 d . . . . .
H46_2 H 0.397905 0.726727 0.413053 0.102 Uiso 1 1 calc R U . . .
C47_2 C 0.3684(3) 0.67043(12) 0.34082(15) 0.0750(8) Uani 1 1 d . . . . .
H47_2 H 0.334473 0.697072 0.317199 0.090 Uiso 1 1 calc R U . . .
C48_2 C 0.3792(2) 0.61356(11) 0.31810(12) 0.0616(6) Uani 1 1 d . U . . .
C49_2 C 0.5260(3) 0.55391(13) 0.45124(12) 0.0768(8) Uani 1 1 d . . . . .
H49A_2 H 0.548822 0.518620 0.428476 0.092 Uiso 1 1 calc R U . . .
H49B_2 H 0.461753 0.543433 0.473640 0.092 Uiso 1 1 calc R U . . .
C50_2 C 0.6389(4) 0.57732(17) 0.49151(15) 0.1067(12) Uani 1 1 d . . . . .
H50A_2 H 0.666899 0.549122 0.516388 0.160 Uiso 1 1 calc R U . . .
H50B_2 H 0.617691 0.612371 0.514313 0.160 Uiso 1 1 calc R U . . .
H50C_2 H 0.705191 0.585632 0.469937 0.160 Uiso 1 1 calc R U . . .
C51_2 C 0.3380(3) 0.59253(13) 0.25659(13) 0.0773(6) Uani 1 1 d . U . . .
H51A_2 H 0.402463 0.567129 0.242977 0.093 Uiso 0.745(7) 1 calc R U P G 1
H51B_2 H 0.261772 0.568835 0.254071 0.093 Uiso 0.745(7) 1 calc R U P G 1
H51C_2 H 0.246521 0.588617 0.249301 0.093 Uiso 0.255(7) 1 calc R U P G -1
H51D_2 H 0.373024 0.554762 0.246267 0.093 Uiso 0.255(7) 1 calc R U P G -1
C52A_2 C 0.3127(5) 0.6345(2) 0.2172(2) 0.0842(9) Uani 0.745(7) 1 d . U P G 1
H52A_2 H 0.296641 0.614735 0.178403 0.126 Uiso 0.745(7) 1 calc R U P G 1
H52B_2 H 0.384487 0.660469 0.220829 0.126 Uiso 0.745(7) 1 calc R U P G 1
H52C_2 H 0.239968 0.656240 0.225917 0.126 Uiso 0.745(7) 1 calc R U P G 1
C52B_2 C 0.3865(14) 0.6388(6) 0.2185(6) 0.0821(10) Uani 0.255(7) 1 d . U P G -1
H52D_2 H 0.354988 0.627112 0.178574 0.123 Uiso 0.255(7) 1 calc R U P G -1
H52E_2 H 0.477254 0.640051 0.223594 0.123 Uiso 0.255(7) 1 calc R U P G -1
H52F_2 H 0.356111 0.676574 0.230808 0.123 Uiso 0.255(7) 1 calc R U P G -1
C53_2 C 0.5527(2) 0.38530(9) 0.27664(10) 0.0483(5) Uani 1 1 d . . . . .
C54_2 C 0.5185(2) 0.35782(10) 0.22163(11) 0.0557(6) Uani 1 1 d . . . . .
C55_2 C 0.5962(3) 0.31540(11) 0.20170(13) 0.0718(8) Uani 1 1 d . . . . .
H55_2 H 0.576075 0.296072 0.164374 0.086 Uiso 1 1 calc R U . . .
C56_2 C 0.7007(3) 0.30098(12) 0.23468(16) 0.0789(9) Uani 1 1 d . . . . .
H56_2 H 0.753701 0.273025 0.219628 0.095 Uiso 1 1 calc R U . . .
C57_2 C 0.7289(2) 0.32690(12) 0.28949(15) 0.0729(8) Uani 1 1 d . . . . .
H57_2 H 0.799600 0.315406 0.312438 0.088 Uiso 1 1 calc R U . . .
C58_2 C 0.6559(2) 0.36966(9) 0.31208(11) 0.0539(6) Uani 1 1 d . . . . .
C59_2 C 0.6886(3) 0.39525(12) 0.37301(12) 0.0692(7) Uani 1 1 d . U . . .
H59A_2 H 0.643335 0.431104 0.379406 0.083 Uiso 0.726(12) 1 calc R U P H 1
H59B_2 H 0.778261 0.405033 0.380253 0.083 Uiso 0.726(12) 1 calc R U P H 1
H59C_2 H 0.757657 0.423409 0.376644 0.083 Uiso 0.274(12) 1 calc R U P H -1
H59D_2 H 0.616337 0.415184 0.386366 0.083 Uiso 0.274(12) 1 calc R U P H -1
C60A_2 C 0.6583(7) 0.3561(2) 0.4160(2) 0.0781(14) Uani 0.726(12) 1 d . U P H 1
H60A_2 H 0.683360 0.375390 0.454440 0.117 Uiso 0.726(12) 1 calc R U P H 1
H60B_2 H 0.703420 0.320597 0.410365 0.117 Uiso 0.726(12) 1 calc R U P H 1
H60C_2 H 0.569121 0.347462 0.410315 0.117 Uiso 0.726(12) 1 calc R U P H 1
C60B_2 C 0.7243(18) 0.3509(6) 0.4069(6) 0.078(2) Uani 0.274(12) 1 d . U P H -1
H60D_2 H 0.686971 0.314524 0.387830 0.117 Uiso 0.274(12) 1 calc R U P H -1
H60E_2 H 0.695482 0.359873 0.443792 0.117 Uiso 0.274(12) 1 calc R U P H -1
H60F_2 H 0.814684 0.348288 0.412240 0.117 Uiso 0.274(12) 1 calc R U P H -1
C61_2 C 0.4025(3) 0.37097(12) 0.18500(12) 0.0692(7) Uani 1 1 d . . . . .
H61A_2 H 0.422305 0.375184 0.146891 0.083 Uiso 1 1 calc R U . . .
H61B_2 H 0.370400 0.407644 0.201162 0.083 Uiso 1 1 calc R U . . .
C62_2 C 0.3027(3) 0.32454(14) 0.17990(14) 0.0873(9) Uani 1 1 d . . . . .
H62A_2 H 0.228063 0.335115 0.156413 0.131 Uiso 1 1 calc R U . . .
H62B_2 H 0.282892 0.320168 0.217558 0.131 Uiso 1 1 calc R U . . .
H62C_2 H 0.332793 0.288482 0.162451 0.131 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
B1_1 N1_1 1.528(3) . ?
B1_1 C9_1 1.604(3) . ?
B1_1 C3_1 1.618(3) . ?
B1_1 C1_1 1.621(3) . ?
C1_1 B2_1 1.581(3) . ?
C1_1 H1A_1 0.9900 . ?
C1_1 H1AB_1 0.9900 . ?
N1_1 C23_1 1.419(2) . ?
N1_1 C5_1 1.444(3) . ?
B2_1 C2_1 1.489(3) . ?
B2_1 C6_1 1.606(3) . ?
C2_1 C3_1 1.429(3) . ?
C2_1 C17_1 1.493(3) . ?
N2_1 C3_1 1.368(2) . ?
N2_1 C33_1 1.438(3) . ?
N2_1 C4_1 1.477(3) . ?
N3_1 C6_1 1.330(3) . ?
N3_1 C43_1 1.447(3) . ?
N3_1 C7_1 1.480(3) . ?
C4_1 C5_1 1.493(3) . ?
C4_1 H4A_1 0.9900 . ?
C4_1 H4AB_1 0.9900 . ?
N4_1 C6_1 1.335(3) . ?
N4_1 C53_31 1.400(8) . ?
N4_1 C53_3 1.452(4) . ?
N4_1 C8_1 1.480(3) . ?
C5_1 H5A_1 0.9900 . ?
C5_1 H5AB_1 0.9900 . ?
C7_1 C8_1 1.512(3) . ?
C7_1 H7A_1 0.9900 . ?
C7_1 H7AB_1 0.9900 . ?
C8_1 H8A_1 0.9900 . ?
C8_1 H8AB_1 0.9900 . ?
C9_1 C10_1 1.200(3) . ?
C10_1 C11_1 1.443(3) . ?
C11_1 C16_1 1.388(4) . ?
C11_1 C12_1 1.394(4) . ?
C12_1 C13_1 1.382(4) . ?
C12_1 H12_1 0.9500 . ?
C13_1 C14_1 1.362(5) . ?
C13_1 H13_1 0.9500 . ?
C14_1 C15_1 1.372(5) . ?
C14_1 H14_1 0.9500 . ?
C15_1 C16_1 1.386(4) . ?
C15_1 H15_1 0.9500 . ?
C16_1 H16_1 0.9500 . ?
C17_1 C18_1 1.384(4) . ?
C17_1 C22_1 1.387(4) . ?
C18_1 C19_1 1.403(4) . ?
C18_1 H18_1 0.9500 . ?
C19_1 C20_1 1.337(5) . ?
C19_1 H19_1 0.9500 . ?
C20_1 C21_1 1.360(5) . ?
C20_1 H20_1 0.9500 . ?
C21_1 C22_1 1.397(4) . ?
C21_1 H21_1 0.9500 . ?
C22_1 H22_1 0.9500 . ?
C23_1 C24_1 1.399(3) . ?
C23_1 C28_1 1.412(3) . ?
C24_1 C25_1 1.395(3) . ?
C24_1 C29_1 1.509(3) . ?
C25_1 C26_1 1.375(4) . ?
C25_1 H25_1 0.9500 . ?
C26_1 C27_1 1.373(4) . ?
C26_1 H26_1 0.9500 . ?
C27_1 C28_1 1.388(3) . ?
C27_1 H27_1 0.9500 . ?
C28_1 C31_1 1.510(3) . ?
C29_1 C30_1 1.515(4) . ?
C29_1 H29A_1 0.9900 . ?
C29_1 H29B_1 0.9900 . ?
C30_1 H30A_1 0.9800 . ?
C30_1 H30B_1 0.9800 . ?
C30_1 H30C_1 0.9800 . ?
C31_1 C32A_1 1.447(5) . ?
C31_1 C32B_1 1.475(5) . ?
C31_1 H31A_1 0.9900 . ?
C31_1 H31B_1 0.9900 . ?
C31_1 H31C_1 0.9900 . ?
C31_1 H31D_1 0.9900 . ?
C32A_1 C32B_1 1.101(9) . ?
C32A_1 H32A_1 0.9800 . ?
C32A_1 H32B_1 0.9800 . ?
C32A_1 H32C_1 0.9800 . ?
C32B_1 H32D_1 0.9800 . ?
C32B_1 H32E_1 0.9800 . ?
C32B_1 H32F_1 0.9800 . ?
C33_1 C38_1 1.394(3) . ?
C33_1 C34_1 1.400(3) . ?
C34_1 C35_1 1.398(4) . ?
C34_1 C39_1 1.495(4) . ?
C35_1 C36_1 1.368(5) . ?
C35_1 H35_1 0.9500 . ?
C36_1 C37_1 1.371(5) . ?
C36_1 H36_1 0.9500 . ?
C37_1 C38_1 1.387(3) . ?
C37_1 H37_1 0.9500 . ?
C38_1 C41_1 1.515(4) . ?
C39_1 C40B_1 1.537(11) . ?
C39_1 C40A_1 1.546(6) . ?
C39_1 H39A_1 0.9900 . ?
C39_1 H39B_1 0.9900 . ?
C39_1 H39C_1 0.9900 . ?
C39_1 H39D_1 0.9900 . ?
C40A_1 H40A_1 0.9800 . ?
C40A_1 H40B_1 0.9800 . ?
C40A_1 H40C_1 0.9800 . ?
C40B_1 H40D_1 0.9800 . ?
C40B_1 H40E_1 0.9800 . ?
C40B_1 H40F_1 0.9800 . ?
C41_1 C42_1 1.506(4) . ?
C41_1 H41A_1 0.9900 . ?
C41_1 H41B_1 0.9900 . ?
C42_1 H42A_1 0.9800 . ?
C42_1 H42B_1 0.9800 . ?
C42_1 H42C_1 0.9800 . ?
C43_1 C48_1 1.392(3) . ?
C43_1 C44_1 1.397(3) . ?
C44_1 C45_1 1.394(4) . ?
C44_1 C49_1 1.495(4) . ?
C45_1 C46_1 1.371(4) . ?
C45_1 H45_1 0.9500 . ?
C46_1 C47_1 1.359(5) . ?
C46_1 H46_1 0.9500 . ?
C47_1 C48_1 1.388(4) . ?
C47_1 H47_1 0.9500 . ?
C48_1 C51_1 1.498(4) . ?
C49_1 C50B_1 1.521(7) . ?
C49_1 C50A_1 1.524(7) . ?
C49_1 H49A_1 0.9900 . ?
C49_1 H49B_1 0.9900 . ?
C49_1 H49C_1 0.9900 . ?
C49_1 H49D_1 0.9900 . ?
C50A_1 C50B_1 0.992(9) . ?
C50A_1 H50A_1 0.9800 . ?
C50A_1 H50B_1 0.9800 . ?
C50A_1 H50C_1 0.9800 . ?
C50B_1 H50D_1 0.9800 . ?
C50B_1 H50E_1 0.9800 . ?
C50B_1 H50F_1 0.9800 . ?
C51_1 C52_1 1.527(4) . ?
C51_1 H51A_1 0.9900 . ?
C51_1 H51B_1 0.9900 . ?
C52_1 H52A_1 0.9800 . ?
C52_1 H52B_1 0.9800 . ?
C52_1 H52C_1 0.9800 . ?
C53_3 C54_31 1.24(2) . ?
C53_3 C54_3 1.3900 . ?
C53_3 C58_3 1.3900 . ?
C53_3 C58_31 1.52(2) . ?
C54_3 C61_31 1.09(2) . ?
C54_3 C55_3 1.3900 . ?
C54_3 C61_3 1.527(6) . ?
C54_3 C53_31 1.55(2) . ?
C54_3 C55_31 1.618(14) . ?
C55_3 C55_31 0.580(11) . ?
C55_3 C54_31 1.274(18) . ?
C55_3 C56_3 1.3900 . ?
C55_3 C56_31 1.966(11) . ?
C55_3 H55_3 0.9500 . ?
C56_3 C56_31 0.691(10) . ?
C56_3 C55_31 0.860(12) . ?
C56_3 C57_3 1.3900 . ?
C56_3 C57_31 2.006(10) . ?
C56_3 H56_3 0.9500 . ?
C57_3 C57_31 0.622(9) . ?
C57_3 C56_31 0.799(10) . ?
C57_3 C58_3 1.3900 . ?
C57_3 C58_31 1.709(10) . ?
C57_3 C55_31 1.851(11) . ?
C57_3 H57_3 0.9500 . ?
C58_3 C57_31 1.188(14) . ?
C58_3 C53_31 1.296(17) . ?
C58_3 C59_3 1.502(8) . ?
C58_3 C59_31 1.957(18) . ?
C59_3 C59_31 0.535(15) . ?
C59_3 C58_31 1.135(15) . ?
C59_3 C60_3 1.529(8) . ?
C59_3 C60_31 1.708(19) . ?
C59_3 C57_31 1.981(11) . ?
C59_3 H59A_3 0.9900 . ?
C59_3 H59B_3 0.9900 . ?
C60_3 C60_31 0.826(15) . ?
C60_3 C59_31 1.66(2) . ?
C60_3 H60A_3 0.9800 . ?
C60_3 H60B_3 0.9800 . ?
C60_3 H60C_3 0.9800 . ?
C61_3 C62_3 1.470(9) . ?
C61_3 C62_31 1.594(19) . ?
C61_3 C54_31 1.866(12) . ?
C61_3 H61A_3 0.9900 . ?
C61_3 H61B_3 0.9900 . ?
C62_3 C62_31 0.668(16) . ?
C62_3 C61_31 1.64(2) . ?
C62_3 H62A_3 0.9800 . ?
C62_3 H62B_3 0.9800 . ?
C62_3 H62C_3 0.9800 . ?
C53_31 C54_31 1.3900 . ?
C53_31 C58_31 1.3900 . ?
C54_31 C55_31 1.3900 . ?
C54_31 C61_31 1.43(2) . ?
C55_31 C56_31 1.3900 . ?
C55_31 H55_31 0.9500 . ?
C56_31 C57_31 1.3900 . ?
C56_31 H56_31 0.9500 . ?
C57_31 C58_31 1.3900 . ?
C57_31 H57_31 0.9500 . ?
C58_31 C59_31 1.569(18) . ?
C59_31 C60_31 1.58(2) . ?
C59_31 H59A_31 0.9900 . ?
C59_31 H59B_31 0.9900 . ?
C60_31 H60A_31 0.9800 . ?
C60_31 H60B_31 0.9800 . ?
C60_31 H60C_31 0.9800 . ?
C61_31 C62_31 1.63(3) . ?
C61_31 H61A_31 0.9900 . ?
C61_31 H61B_31 0.9900 . ?
C62_31 H62A_31 0.9800 . ?
C62_31 H62B_31 0.9800 . ?
C62_31 H62C_31 0.9800 . ?
B1_2 N1_2 1.518(3) . ?
B1_2 C3_2 1.601(3) . ?
B1_2 C9_2 1.617(3) . ?
B1_2 C1_2 1.621(3) . ?
C1_2 B2_2 1.579(3) . ?
C1_2 H1A_2 0.9900 . ?
C1_2 H1AB_2 0.9900 . ?
N1_2 C23_2 1.423(2) . ?
N1_2 C5_2 1.439(3) . ?
B2_2 C2_2 1.477(3) . ?
B2_2 C6_2 1.611(3) . ?
C2_2 C3_2 1.441(3) . ?
C2_2 C17_2 1.480(3) . ?
N2_2 C3_2 1.364(2) . ?
N2_2 C33_2 1.444(3) . ?
N2_2 C4_2 1.471(3) . ?
N3_2 C6_2 1.341(3) . ?
N3_2 C43_2 1.454(3) . ?
N3_2 C7_2 1.485(3) . ?
C4_2 C5_2 1.492(3) . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4AB_2 0.9900 . ?
N4_2 C6_2 1.333(3) . ?
N4_2 C53_2 1.438(3) . ?
N4_2 C8_2 1.483(3) . ?
C5_2 H5A_2 0.9900 . ?
C5_2 H5AB_2 0.9900 . ?
C7_2 C8_2 1.516(3) . ?
C7_2 H7A_2 0.9900 . ?
C7_2 H7AB_2 0.9900 . ?
C8_2 H8A_2 0.9900 . ?
C8_2 H8AB_2 0.9900 . ?
C9_2 C10_2 1.210(3) . ?
C10_2 C11_2 1.446(3) . ?
C11_2 C16_2 1.382(3) . ?
C11_2 C12_2 1.385(4) . ?
C12_2 C13_2 1.379(4) . ?
C12_2 H12_2 0.9500 . ?
C13_2 C14_2 1.375(5) . ?
C13_2 H13_2 0.9500 . ?
C14_2 C15_2 1.361(5) . ?
C14_2 H14_2 0.9500 . ?
C15_2 C16_2 1.387(4) . ?
C15_2 H15_2 0.9500 . ?
C16_2 H16_2 0.9500 . ?
C17_2 C22_2 1.392(4) . ?
C17_2 C18_2 1.397(4) . ?
C18_2 C19_2 1.386(4) . ?
C18_2 H18_2 0.9500 . ?
C19_2 C20_2 1.369(5) . ?
C19_2 H19_2 0.9500 . ?
C20_2 C21_2 1.352(5) . ?
C20_2 H20_2 0.9500 . ?
C21_2 C22_2 1.399(4) . ?
C21_2 H21_2 0.9500 . ?
C22_2 H22_2 0.9500 . ?
C23_2 C28_2 1.398(3) . ?
C23_2 C24_2 1.408(3) . ?
C24_2 C25_2 1.389(3) . ?
C24_2 C29_2 1.507(3) . ?
C25_2 C26_2 1.368(4) . ?
C25_2 H25_2 0.9500 . ?
C26_2 C27_2 1.372(4) . ?
C26_2 H26_2 0.9500 . ?
C27_2 C28_2 1.396(3) . ?
C27_2 H27_2 0.9500 . ?
C28_2 C31_2 1.511(3) . ?
C29_2 C30_2 1.509(4) . ?
C29_2 H29A_2 0.9900 . ?
C29_2 H29B_2 0.9900 . ?
C30_2 H30A_2 0.9800 . ?
C30_2 H30B_2 0.9800 . ?
C30_2 H30C_2 0.9800 . ?
C31_2 C32_2 1.510(4) . ?
C31_2 H31A_2 0.9900 . ?
C31_2 H31B_2 0.9900 . ?
C32_2 H32A_2 0.9800 . ?
C32_2 H32B_2 0.9800 . ?
C32_2 H32C_2 0.9800 . ?
C33_2 C34_2 1.398(3) . ?
C33_2 C38_2 1.400(3) . ?
C34_2 C35_2 1.388(3) . ?
C34_2 C41_41 1.510(5) . ?
C34_2 C41_4 1.510(3) . ?
C35_2 C36_2 1.370(4) . ?
C35_2 H35_2 0.9500 . ?
C36_2 C37_2 1.368(5) . ?
C36_2 H36_2 0.9500 . ?
C37_2 C38_2 1.387(4) . ?
C37_2 H37_2 0.9500 . ?
C38_2 C39_2 1.503(4) . ?
C39_2 C40B_2 1.438(10) . ?
C39_2 C40A_2 1.519(6) . ?
C39_2 H39A_2 0.9900 . ?
C39_2 H39B_2 0.9900 . ?
C39_2 H39C_2 0.9900 . ?
C39_2 H39D_2 0.9900 . ?
C40A_2 C40B_2 2.024(14) . ?
C40A_2 H40A_2 0.9800 . ?
C40A_2 H40B_2 0.9800 . ?
C40A_2 H40C_2 0.9800 . ?
C40B_2 H40D_2 0.9800 . ?
C40B_2 H40E_2 0.9800 . ?
C40B_2 H40F_2 0.9800 . ?
C41_4 C42_41 1.42(3) . ?
C41_4 C42_4 1.504(4) . ?
C41_4 H41A_4 0.9900 . ?
C41_4 H41B_4 0.9900 . ?
C42_4 C42_41 1.35(3) . ?
C42_4 C41_41 1.49(5) . ?
C42_4 H42A_4 0.9800 . ?
C42_4 H42B_4 0.9800 . ?
C42_4 H42C_4 0.9800 . ?
C41_41 C42_41 1.509(5) . ?
C41_41 H41A_41 0.9900 . ?
C41_41 H41B_41 0.9900 . ?
C42_41 H42A_41 0.9800 . ?
C42_41 H42B_41 0.9800 . ?
C42_41 H42C_41 0.9800 . ?
C43_2 C48_2 1.391(3) . ?
C43_2 C44_2 1.398(3) . ?
C44_2 C45_2 1.386(4) . ?
C44_2 C49_2 1.508(4) . ?
C45_2 C46_2 1.363(4) . ?
C45_2 H45_2 0.9500 . ?
C46_2 C47_2 1.390(4) . ?
C46_2 H46_2 0.9500 . ?
C47_2 C48_2 1.397(4) . ?
C47_2 H47_2 0.9500 . ?
C48_2 C51_2 1.506(4) . ?
C49_2 C50_2 1.512(4) . ?
C49_2 H49A_2 0.9900 . ?
C49_2 H49B_2 0.9900 . ?
C50_2 H50A_2 0.9800 . ?
C50_2 H50B_2 0.9800 . ?
C50_2 H50C_2 0.9800 . ?
C51_2 C52A_2 1.468(5) . ?
C51_2 C52B_2 1.648(13) . ?
C51_2 H51A_2 0.9900 . ?
C51_2 H51B_2 0.9900 . ?
C51_2 H51C_2 0.9900 . ?
C51_2 H51D_2 0.9900 . ?
C52A_2 C52B_2 0.806(13) . ?
C52A_2 H52A_2 0.9800 . ?
C52A_2 H52B_2 0.9800 . ?
C52A_2 H52C_2 0.9800 . ?
C52B_2 H52D_2 0.9800 . ?
C52B_2 H52E_2 0.9800 . ?
C52B_2 H52F_2 0.9800 . ?
C53_2 C54_2 1.398(3) . ?
C53_2 C58_2 1.401(3) . ?
C54_2 C55_2 1.397(4) . ?
C54_2 C61_2 1.501(4) . ?
C55_2 C56_2 1.371(4) . ?
C55_2 H55_2 0.9500 . ?
C56_2 C57_2 1.374(4) . ?
C56_2 H56_2 0.9500 . ?
C57_2 C58_2 1.392(4) . ?
C57_2 H57_2 0.9500 . ?
C58_2 C59_2 1.507(4) . ?
C59_2 C60B_2 1.440(13) . ?
C59_2 C60A_2 1.546(6) . ?
C59_2 H59A_2 0.9900 . ?
C59_2 H59B_2 0.9900 . ?
C59_2 H59C_2 0.9900 . ?
C59_2 H59D_2 0.9900 . ?
C60A_2 C60B_2 0.785(16) . ?
C60A_2 H60A_2 0.9800 . ?
C60A_2 H60B_2 0.9800 . ?
C60A_2 H60C_2 0.9800 . ?
C60B_2 H60D_2 0.9800 . ?
C60B_2 H60E_2 0.9800 . ?
C60B_2 H60F_2 0.9800 . ?
C61_2 C62_2 1.524(4) . ?
C61_2 H61A_2 0.9900 . ?
C61_2 H61B_2 0.9900 . ?
C62_2 H62A_2 0.9800 . ?
C62_2 H62B_2 0.9800 . ?
C62_2 H62C_2 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
N1_1 B1_1 C9_1 113.62(16) . . ?
N1_1 B1_1 C3_1 109.67(16) . . ?
C9_1 B1_1 C3_1 104.83(16) . . ?
N1_1 B1_1 C1_1 116.89(16) . . ?
C9_1 B1_1 C1_1 108.30(16) . . ?
C3_1 B1_1 C1_1 102.30(15) . . ?
B2_1 C1_1 B1_1 101.59(16) . . ?
B2_1 C1_1 H1A_1 111.5 . . ?
B1_1 C1_1 H1A_1 111.5 . . ?
B2_1 C1_1 H1AB_1 111.5 . . ?
B1_1 C1_1 H1AB_1 111.5 . . ?
H1A_1 C1_1 H1AB_1 109.3 . . ?
C23_1 N1_1 C5_1 116.55(16) . . ?
C23_1 N1_1 B1_1 122.98(16) . . ?
C5_1 N1_1 B1_1 118.94(16) . . ?
C2_1 B2_1 C1_1 114.39(17) . . ?
C2_1 B2_1 C6_1 127.69(18) . . ?
C1_1 B2_1 C6_1 117.92(18) . . ?
C3_1 C2_1 B2_1 105.42(17) . . ?
C3_1 C2_1 C17_1 123.71(18) . . ?
B2_1 C2_1 C17_1 130.86(18) . . ?
C3_1 N2_1 C33_1 128.24(16) . . ?
C3_1 N2_1 C4_1 115.91(16) . . ?
C33_1 N2_1 C4_1 115.85(16) . . ?
N2_1 C3_1 C2_1 129.42(18) . . ?
N2_1 C3_1 B1_1 117.05(16) . . ?
C2_1 C3_1 B1_1 113.53(16) . . ?
C6_1 N3_1 C43_1 125.79(16) . . ?
C6_1 N3_1 C7_1 112.19(17) . . ?
C43_1 N3_1 C7_1 120.92(17) . . ?
N2_1 C4_1 C5_1 113.03(17) . . ?
N2_1 C4_1 H4A_1 109.0 . . ?
C5_1 C4_1 H4A_1 109.0 . . ?
N2_1 C4_1 H4AB_1 109.0 . . ?
C5_1 C4_1 H4AB_1 109.0 . . ?
H4A_1 C4_1 H4AB_1 107.8 . . ?
C6_1 N4_1 C53_31 129.5(8) . . ?
C6_1 N4_1 C53_3 127.4(3) . . ?
C53_31 N4_1 C53_3 6.4(9) . . ?
C6_1 N4_1 C8_1 112.05(17) . . ?
C53_31 N4_1 C8_1 118.3(8) . . ?
C53_3 N4_1 C8_1 120.4(3) . . ?
N1_1 C5_1 C4_1 111.37(18) . . ?
N1_1 C5_1 H5A_1 109.4 . . ?
C4_1 C5_1 H5A_1 109.4 . . ?
N1_1 C5_1 H5AB_1 109.4 . . ?
C4_1 C5_1 H5AB_1 109.4 . . ?
H5A_1 C5_1 H5AB_1 108.0 . . ?
N3_1 C6_1 N4_1 109.43(17) . . ?
N3_1 C6_1 B2_1 125.47(17) . . ?
N4_1 C6_1 B2_1 124.83(18) . . ?
N3_1 C7_1 C8_1 102.69(18) . . ?
N3_1 C7_1 H7A_1 111.2 . . ?
C8_1 C7_1 H7A_1 111.2 . . ?
N3_1 C7_1 H7AB_1 111.2 . . ?
C8_1 C7_1 H7AB_1 111.2 . . ?
H7A_1 C7_1 H7AB_1 109.1 . . ?
N4_1 C8_1 C7_1 102.74(17) . . ?
N4_1 C8_1 H8A_1 111.2 . . ?
C7_1 C8_1 H8A_1 111.2 . . ?
N4_1 C8_1 H8AB_1 111.2 . . ?
C7_1 C8_1 H8AB_1 111.2 . . ?
H8A_1 C8_1 H8AB_1 109.1 . . ?
C10_1 C9_1 B1_1 174.3(2) . . ?
C9_1 C10_1 C11_1 173.3(2) . . ?
C16_1 C11_1 C12_1 118.4(2) . . ?
C16_1 C11_1 C10_1 120.6(2) . . ?
C12_1 C11_1 C10_1 121.0(2) . . ?
C13_1 C12_1 C11_1 120.1(3) . . ?
C13_1 C12_1 H12_1 119.9 . . ?
C11_1 C12_1 H12_1 119.9 . . ?
C14_1 C13_1 C12_1 120.6(3) . . ?
C14_1 C13_1 H13_1 119.7 . . ?
C12_1 C13_1 H13_1 119.7 . . ?
C13_1 C14_1 C15_1 120.5(3) . . ?
C13_1 C14_1 H14_1 119.7 . . ?
C15_1 C14_1 H14_1 119.7 . . ?
C14_1 C15_1 C16_1 119.6(3) . . ?
C14_1 C15_1 H15_1 120.2 . . ?
C16_1 C15_1 H15_1 120.2 . . ?
C15_1 C16_1 C11_1 120.8(3) . . ?
C15_1 C16_1 H16_1 119.6 . . ?
C11_1 C16_1 H16_1 119.6 . . ?
C18_1 C17_1 C22_1 116.6(2) . . ?
C18_1 C17_1 C2_1 123.3(2) . . ?
C22_1 C17_1 C2_1 120.2(2) . . ?
C17_1 C18_1 C19_1 121.0(3) . . ?
C17_1 C18_1 H18_1 119.5 . . ?
C19_1 C18_1 H18_1 119.5 . . ?
C20_1 C19_1 C18_1 120.5(3) . . ?
C20_1 C19_1 H19_1 119.8 . . ?
C18_1 C19_1 H19_1 119.8 . . ?
C19_1 C20_1 C21_1 120.8(3) . . ?
C19_1 C20_1 H20_1 119.6 . . ?
C21_1 C20_1 H20_1 119.6 . . ?
C20_1 C21_1 C22_1 119.3(3) . . ?
C20_1 C21_1 H21_1 120.4 . . ?
C22_1 C21_1 H21_1 120.4 . . ?
C17_1 C22_1 C21_1 121.8(3) . . ?
C17_1 C22_1 H22_1 119.1 . . ?
C21_1 C22_1 H22_1 119.1 . . ?
C24_1 C23_1 C28_1 119.82(19) . . ?
C24_1 C23_1 N1_1 121.31(18) . . ?
C28_1 C23_1 N1_1 118.87(18) . . ?
C25_1 C24_1 C23_1 119.0(2) . . ?
C25_1 C24_1 C29_1 119.2(2) . . ?
C23_1 C24_1 C29_1 121.8(2) . . ?
C26_1 C25_1 C24_1 121.2(2) . . ?
C26_1 C25_1 H25_1 119.4 . . ?
C24_1 C25_1 H25_1 119.4 . . ?
C27_1 C26_1 C25_1 119.7(2) . . ?
C27_1 C26_1 H26_1 120.2 . . ?
C25_1 C26_1 H26_1 120.2 . . ?
C26_1 C27_1 C28_1 121.4(2) . . ?
C26_1 C27_1 H27_1 119.3 . . ?
C28_1 C27_1 H27_1 119.3 . . ?
C27_1 C28_1 C23_1 118.9(2) . . ?
C27_1 C28_1 C31_1 120.5(2) . . ?
C23_1 C28_1 C31_1 120.6(2) . . ?
C24_1 C29_1 C30_1 113.7(2) . . ?
C24_1 C29_1 H29A_1 108.8 . . ?
C30_1 C29_1 H29A_1 108.8 . . ?
C24_1 C29_1 H29B_1 108.8 . . ?
C30_1 C29_1 H29B_1 108.8 . . ?
H29A_1 C29_1 H29B_1 107.7 . . ?
C29_1 C30_1 H30A_1 109.5 . . ?
C29_1 C30_1 H30B_1 109.5 . . ?
H30A_1 C30_1 H30B_1 109.5 . . ?
C29_1 C30_1 H30C_1 109.5 . . ?
H30A_1 C30_1 H30C_1 109.5 . . ?
H30B_1 C30_1 H30C_1 109.5 . . ?
C32A_1 C31_1 C32B_1 44.3(4) . . ?
C32A_1 C31_1 C28_1 115.6(4) . . ?
C32B_1 C31_1 C28_1 117.2(3) . . ?
C32A_1 C31_1 H31A_1 108.4 . . ?
C32B_1 C31_1 H31A_1 66.2 . . ?
C28_1 C31_1 H31A_1 108.4 . . ?
C32A_1 C31_1 H31B_1 108.4 . . ?
C32B_1 C31_1 H31B_1 133.7 . . ?
C28_1 C31_1 H31B_1 108.4 . . ?
H31A_1 C31_1 H31B_1 107.5 . . ?
C32A_1 C31_1 H31C_1 135.7 . . ?
C32B_1 C31_1 H31C_1 108.0 . . ?
C28_1 C31_1 H31C_1 108.0 . . ?
H31A_1 C31_1 H31C_1 47.4 . . ?
H31B_1 C31_1 H31C_1 62.6 . . ?
C32A_1 C31_1 H31D_1 66.9 . . ?
C32B_1 C31_1 H31D_1 108.0 . . ?
C28_1 C31_1 H31D_1 108.0 . . ?
H31A_1 C31_1 H31D_1 141.0 . . ?
H31B_1 C31_1 H31D_1 46.8 . . ?
H31C_1 C31_1 H31D_1 107.2 . . ?
C32B_1 C32A_1 C31_1 69.2(3) . . ?
C32B_1 C32A_1 H32A_1 73.2 . . ?
C31_1 C32A_1 H32A_1 109.5 . . ?
C32B_1 C32A_1 H32B_1 69.2 . . ?
C31_1 C32A_1 H32B_1 109.5 . . ?
H32A_1 C32A_1 H32B_1 109.5 . . ?
C32B_1 C32A_1 H32C_1 177.3 . . ?
C31_1 C32A_1 H32C_1 109.5 . . ?
H32A_1 C32A_1 H32C_1 109.5 . . ?
H32B_1 C32A_1 H32C_1 109.5 . . ?
C32A_1 C32B_1 C31_1 66.5(3) . . ?
C32A_1 C32B_1 H32D_1 89.5 . . ?
C31_1 C32B_1 H32D_1 109.5 . . ?
C32A_1 C32B_1 H32E_1 160.4 . . ?
C31_1 C32B_1 H32E_1 109.5 . . ?
H32D_1 C32B_1 H32E_1 109.5 . . ?
C32A_1 C32B_1 H32F_1 57.6 . . ?
C31_1 C32B_1 H32F_1 109.5 . . ?
H32D_1 C32B_1 H32F_1 109.5 . . ?
H32E_1 C32B_1 H32F_1 109.5 . . ?
C38_1 C33_1 C34_1 122.0(2) . . ?
C38_1 C33_1 N2_1 119.40(19) . . ?
C34_1 C33_1 N2_1 118.5(2) . . ?
C35_1 C34_1 C33_1 117.5(3) . . ?
C35_1 C34_1 C39_1 120.5(3) . . ?
C33_1 C34_1 C39_1 122.0(2) . . ?
C36_1 C35_1 C34_1 121.2(3) . . ?
C36_1 C35_1 H35_1 119.4 . . ?
C34_1 C35_1 H35_1 119.4 . . ?
C35_1 C36_1 C37_1 120.1(3) . . ?
C35_1 C36_1 H36_1 120.0 . . ?
C37_1 C36_1 H36_1 120.0 . . ?
C36_1 C37_1 C38_1 121.6(3) . . ?
C36_1 C37_1 H37_1 119.2 . . ?
C38_1 C37_1 H37_1 119.2 . . ?
C37_1 C38_1 C33_1 117.6(2) . . ?
C37_1 C38_1 C41_1 122.4(2) . . ?
C33_1 C38_1 C41_1 120.0(2) . . ?
C34_1 C39_1 C40B_1 110.9(6) . . ?
C34_1 C39_1 C40A_1 111.6(4) . . ?
C40B_1 C39_1 C40A_1 94.6(6) . . ?
C34_1 C39_1 H39A_1 109.3 . . ?
C40B_1 C39_1 H39A_1 120.2 . . ?
C40A_1 C39_1 H39A_1 109.3 . . ?
C34_1 C39_1 H39B_1 109.3 . . ?
C40B_1 C39_1 H39B_1 15.9 . . ?
C40A_1 C39_1 H39B_1 109.3 . . ?
H39A_1 C39_1 H39B_1 108.0 . . ?
C34_1 C39_1 H39C_1 109.5 . . ?
C40B_1 C39_1 H39C_1 109.5 . . ?
C40A_1 C39_1 H39C_1 15.8 . . ?
H39A_1 C39_1 H39C_1 96.3 . . ?
H39B_1 C39_1 H39C_1 123.3 . . ?
C34_1 C39_1 H39D_1 109.5 . . ?
C40B_1 C39_1 H39D_1 109.5 . . ?
C40A_1 C39_1 H39D_1 119.8 . . ?
H39A_1 C39_1 H39D_1 13.2 . . ?
H39B_1 C39_1 H39D_1 96.0 . . ?
H39C_1 C39_1 H39D_1 108.0 . . ?
C39_1 C40A_1 H40A_1 109.5 . . ?
C39_1 C40A_1 H40B_1 109.5 . . ?
H40A_1 C40A_1 H40B_1 109.5 . . ?
C39_1 C40A_1 H40C_1 109.5 . . ?
H40A_1 C40A_1 H40C_1 109.5 . . ?
H40B_1 C40A_1 H40C_1 109.5 . . ?
C39_1 C40B_1 H40D_1 109.5 . . ?
C39_1 C40B_1 H40E_1 109.5 . . ?
H40D_1 C40B_1 H40E_1 109.5 . . ?
C39_1 C40B_1 H40F_1 109.5 . . ?
H40D_1 C40B_1 H40F_1 109.5 . . ?
H40E_1 C40B_1 H40F_1 109.5 . . ?
C42_1 C41_1 C38_1 116.6(3) . . ?
C42_1 C41_1 H41A_1 108.1 . . ?
C38_1 C41_1 H41A_1 108.1 . . ?
C42_1 C41_1 H41B_1 108.1 . . ?
C38_1 C41_1 H41B_1 108.1 . . ?
H41A_1 C41_1 H41B_1 107.3 . . ?
C41_1 C42_1 H42A_1 109.5 . . ?
C41_1 C42_1 H42B_1 109.5 . . ?
H42A_1 C42_1 H42B_1 109.5 . . ?
C41_1 C42_1 H42C_1 109.5 . . ?
H42A_1 C42_1 H42C_1 109.5 . . ?
H42B_1 C42_1 H42C_1 109.5 . . ?
C48_1 C43_1 C44_1 122.8(2) . . ?
C48_1 C43_1 N3_1 118.2(2) . . ?
C44_1 C43_1 N3_1 118.9(2) . . ?
C45_1 C44_1 C43_1 116.1(2) . . ?
C45_1 C44_1 C49_1 120.4(2) . . ?
C43_1 C44_1 C49_1 123.4(2) . . ?
C46_1 C45_1 C44_1 122.2(3) . . ?
C46_1 C45_1 H45_1 118.9 . . ?
C44_1 C45_1 H45_1 118.9 . . ?
C47_1 C46_1 C45_1 120.0(3) . . ?
C47_1 C46_1 H46_1 120.0 . . ?
C45_1 C46_1 H46_1 120.0 . . ?
C46_1 C47_1 C48_1 121.4(3) . . ?
C46_1 C47_1 H47_1 119.3 . . ?
C48_1 C47_1 H47_1 119.3 . . ?
C47_1 C48_1 C43_1 117.5(3) . . ?
C47_1 C48_1 C51_1 119.3(3) . . ?
C43_1 C48_1 C51_1 123.1(2) . . ?
C44_1 C49_1 C50B_1 110.7(3) . . ?
C44_1 C49_1 C50A_1 117.5(3) . . ?
C50B_1 C49_1 C50A_1 38.0(3) . . ?
C44_1 C49_1 H49A_1 107.9 . . ?
C50B_1 C49_1 H49A_1 75.7 . . ?
C50A_1 C49_1 H49A_1 107.9 . . ?
C44_1 C49_1 H49B_1 107.9 . . ?
C50B_1 C49_1 H49B_1 138.1 . . ?
C50A_1 C49_1 H49B_1 107.9 . . ?
H49A_1 C49_1 H49B_1 107.2 . . ?
C44_1 C49_1 H49C_1 109.5 . . ?
C50B_1 C49_1 H49C_1 109.5 . . ?
C50A_1 C49_1 H49C_1 129.9 . . ?
H49A_1 C49_1 H49C_1 37.6 . . ?
H49B_1 C49_1 H49C_1 71.1 . . ?
C44_1 C49_1 H49D_1 109.5 . . ?
C50B_1 C49_1 H49D_1 109.5 . . ?
C50A_1 C49_1 H49D_1 72.3 . . ?
H49A_1 C49_1 H49D_1 136.8 . . ?
H49B_1 C49_1 H49D_1 40.2 . . ?
H49C_1 C49_1 H49D_1 108.1 . . ?
C50B_1 C50A_1 C49_1 70.8(6) . . ?
C50B_1 C50A_1 H50A_1 70.9 . . ?
C49_1 C50A_1 H50A_1 109.5 . . ?
C50B_1 C50A_1 H50B_1 179.4 . . ?
C49_1 C50A_1 H50B_1 109.5 . . ?
H50A_1 C50A_1 H50B_1 109.5 . . ?
C50B_1 C50A_1 H50C_1 69.9 . . ?
C49_1 C50A_1 H50C_1 109.5 . . ?
H50A_1 C50A_1 H50C_1 109.5 . . ?
H50B_1 C50A_1 H50C_1 109.5 . . ?
C50A_1 C50B_1 C49_1 71.2(6) . . ?
C50A_1 C50B_1 H50D_1 93.6 . . ?
C49_1 C50B_1 H50D_1 109.5 . . ?
C50A_1 C50B_1 H50E_1 50.1 . . ?
C49_1 C50B_1 H50E_1 109.5 . . ?
H50D_1 C50B_1 H50E_1 109.5 . . ?
C50A_1 C50B_1 H50F_1 154.4 . . ?
C49_1 C50B_1 H50F_1 109.5 . . ?
H50D_1 C50B_1 H50F_1 109.5 . . ?
H50E_1 C50B_1 H50F_1 109.5 . . ?
C48_1 C51_1 C52_1 111.9(2) . . ?
C48_1 C51_1 H51A_1 109.2 . . ?
C52_1 C51_1 H51A_1 109.2 . . ?
C48_1 C51_1 H51B_1 109.2 . . ?
C52_1 C51_1 H51B_1 109.2 . . ?
H51A_1 C51_1 H51B_1 107.9 . . ?
C51_1 C52_1 H52A_1 109.5 . . ?
C51_1 C52_1 H52B_1 109.5 . . ?
H52A_1 C52_1 H52B_1 109.5 . . ?
C51_1 C52_1 H52C_1 109.5 . . ?
H52A_1 C52_1 H52C_1 109.5 . . ?
H52B_1 C52_1 H52C_1 109.5 . . ?
C54_31 C53_3 C54_3 13.3(5) . . ?
C54_31 C53_3 C58_3 106.7(5) . . ?
C54_3 C53_3 C58_3 120.0 . . ?
C54_31 C53_3 N4_1 131.6(7) . . ?
C54_3 C53_3 N4_1 118.7(4) . . ?
C58_3 C53_3 N4_1 120.9(4) . . ?
C54_31 C53_3 C58_31 121.6(7) . . ?
C54_3 C53_3 C58_31 134.9(4) . . ?
C58_3 C53_3 C58_31 14.9(4) . . ?
N4_1 C53_3 C58_31 106.2(5) . . ?
C61_31 C54_3 C53_3 126.8(12) . . ?
C61_31 C54_3 C55_3 113.2(12) . . ?
C53_3 C54_3 C55_3 120.0 . . ?
C61_31 C54_3 C61_3 5.6(13) . . ?
C53_3 C54_3 C61_3 121.2(4) . . ?
C55_3 C54_3 C61_3 118.8(4) . . ?
C61_31 C54_3 C53_31 127.6(12) . . ?
C53_3 C54_3 C53_31 1.8(9) . . ?
C55_3 C54_3 C53_31 119.1(4) . . ?
C61_3 C54_3 C53_31 122.1(5) . . ?
C61_31 C54_3 C55_31 133.5(14) . . ?
C53_3 C54_3 C55_31 99.6(4) . . ?
C55_3 C54_3 C55_31 20.5(4) . . ?
C61_3 C54_3 C55_31 139.1(7) . . ?
C53_31 C54_3 C55_31 98.8(7) . . ?
C55_31 C55_3 C54_31 89.0(18) . . ?
C55_31 C55_3 C54_3 102.6(14) . . ?
C54_31 C55_3 C54_3 13.8(7) . . ?
C55_31 C55_3 C56_3 18.4(14) . . ?
C54_31 C55_3 C56_3 106.2(6) . . ?
C54_3 C55_3 C56_3 120.0 . . ?
C55_31 C55_3 C56_31 5.2(13) . . ?
C54_31 C55_3 C56_31 93.5(7) . . ?
C54_3 C55_3 C56_31 107.2(3) . . ?
C56_3 C55_3 C56_31 13.3(3) . . ?
C55_31 C55_3 H55_3 137.0 . . ?
C54_31 C55_3 H55_3 133.8 . . ?
C54_3 C55_3 H55_3 120.0 . . ?
C56_3 C55_3 H55_3 120.0 . . ?
C56_31 C55_3 H55_3 132.7 . . ?
C56_31 C56_3 C55_31 127.0(14) . . ?
C56_31 C56_3 C57_3 22.8(9) . . ?
C55_31 C56_3 C57_3 108.4(9) . . ?
C56_31 C56_3 C55_3 139.2(8) . . ?
C55_31 C56_3 C55_3 12.3(9) . . ?
C57_3 C56_3 C55_3 120.0 . . ?
C56_31 C56_3 C57_31 22.2(7) . . ?
C55_31 C56_3 C57_31 107.5(8) . . ?
C57_3 C56_3 C57_31 3.0(5) . . ?
C55_3 C56_3 C57_31 119.3(4) . . ?
C56_31 C56_3 H56_3 99.5 . . ?
C55_31 C56_3 H56_3 131.4 . . ?
C57_3 C56_3 H56_3 120.0 . . ?
C55_3 C56_3 H56_3 120.0 . . ?
C57_31 C56_3 H56_3 120.6 . . ?
C57_31 C57_3 C56_31 156(2) . . ?
C57_31 C57_3 C56_3 170.2(16) . . ?
C56_31 C57_3 C56_3 19.6(8) . . ?
C57_31 C57_3 C58_3 58.3(13) . . ?
C56_31 C57_3 C58_3 136.7(8) . . ?
C56_3 C57_3 C58_3 120.0 . . ?
C57_31 C57_3 C58_31 49.6(8) . . ?
C56_31 C57_3 C58_31 145.0(12) . . ?
C56_3 C57_3 C58_31 128.7(7) . . ?
C58_3 C57_3 C58_31 8.8(7) . . ?
C57_31 C57_3 C55_31 149.6(13) . . ?
C56_31 C57_3 C55_31 43.9(6) . . ?
C56_3 C57_3 C55_31 26.2(4) . . ?
C58_3 C57_3 C55_31 93.9(4) . . ?
C58_31 C57_3 C55_31 102.6(6) . . ?
C57_31 C57_3 H57_3 62.6 . . ?
C56_31 C57_3 H57_3 102.4 . . ?
C56_3 C57_3 H57_3 120.0 . . ?
C58_3 C57_3 H57_3 120.0 . . ?
C58_31 C57_3 H57_3 111.3 . . ?
C55_31 C57_3 H57_3 146.0 . . ?
C57_31 C58_3 C53_31 151.6(12) . . ?
C57_31 C58_3 C57_3 26.5(5) . . ?
C53_31 C58_3 C57_3 125.6(8) . . ?
C57_31 C58_3 C53_3 145.7(5) . . ?
C53_31 C58_3 C53_3 6.0(8) . . ?
C57_3 C58_3 C53_3 120.0 . . ?
C57_31 C58_3 C59_3 94.2(7) . . ?
C53_31 C58_3 C59_3 114.2(7) . . ?
C57_3 C58_3 C59_3 120.1(3) . . ?
C53_3 C58_3 C59_3 119.9(3) . . ?
C57_31 C58_3 C59_31 103.6(9) . . ?
C53_31 C58_3 C59_31 104.8(8) . . ?
C57_3 C58_3 C59_31 129.5(6) . . ?
C53_3 C58_3 C59_31 110.5(6) . . ?
C59_3 C58_3 C59_31 9.4(6) . . ?
C59_31 C59_3 C58_31 137(3) . . ?
C59_31 C59_3 C58_3 143(3) . . ?
C58_31 C59_3 C58_3 6.6(7) . . ?
C59_31 C59_3 C60_3 95(3) . . ?
C58_31 C59_3 C60_3 119.8(10) . . ?
C58_3 C59_3 C60_3 116.0(5) . . ?
C59_31 C59_3 C60_31 67(3) . . ?
C58_31 C59_3 C60_31 147.7(12) . . ?
C58_3 C59_3 C60_31 144.7(7) . . ?
C60_3 C59_3 C60_31 28.9(5) . . ?
C59_31 C59_3 C57_31 179(3) . . ?
C58_31 C59_3 C57_31 43.1(5) . . ?
C58_3 C59_3 C57_31 36.7(5) . . ?
C60_3 C59_3 C57_31 85.9(5) . . ?
C60_31 C59_3 C57_31 113.7(6) . . ?
C59_31 C59_3 H59A_3 77.7 . . ?
C58_31 C59_3 H59A_3 110.6 . . ?
C58_3 C59_3 H59A_3 108.3 . . ?
C60_3 C59_3 H59A_3 108.3 . . ?
C60_31 C59_3 H59A_3 94.2 . . ?
C57_31 C59_3 H59A_3 101.0 . . ?
C59_31 C59_3 H59B_3 39.0 . . ?
C58_31 C59_3 H59B_3 101.7 . . ?
C58_3 C59_3 H59B_3 108.3 . . ?
C60_3 C59_3 H59B_3 108.3 . . ?
C60_31 C59_3 H59B_3 89.6 . . ?
C57_31 C59_3 H59B_3 141.7 . . ?
H59A_3 C59_3 H59B_3 107.4 . . ?
C60_31 C60_3 C59_3 87.6(13) . . ?
C60_31 C60_3 C59_31 69.6(13) . . ?
C59_3 C60_3 C59_31 18.7(6) . . ?
C60_31 C60_3 H60A_3 64.7 . . ?
C59_3 C60_3 H60A_3 109.5 . . ?
C59_31 C60_3 H60A_3 104.2 . . ?
C60_31 C60_3 H60B_3 60.9 . . ?
C59_3 C60_3 H60B_3 109.5 . . ?
C59_31 C60_3 H60B_3 95.5 . . ?
H60A_3 C60_3 H60B_3 109.5 . . ?
C60_31 C60_3 H60C_3 162.8 . . ?
C59_3 C60_3 H60C_3 109.5 . . ?
C59_31 C60_3 H60C_3 127.3 . . ?
H60A_3 C60_3 H60C_3 109.5 . . ?
H60B_3 C60_3 H60C_3 109.5 . . ?
C62_3 C61_3 C54_3 116.8(5) . . ?
C62_3 C61_3 C62_31 24.8(6) . . ?
C54_3 C61_3 C62_31 97.8(7) . . ?
C62_3 C61_3 C54_31 117.4(7) . . ?
C54_3 C61_3 C54_31 0.8(8) . . ?
C62_31 C61_3 C54_31 98.5(9) . . ?
C62_3 C61_3 H61A_3 108.1 . . ?
C54_3 C61_3 H61A_3 108.1 . . ?
C62_31 C61_3 H61A_3 131.8 . . ?
C54_31 C61_3 H61A_3 107.3 . . ?
C62_3 C61_3 H61B_3 108.1 . . ?
C54_3 C61_3 H61B_3 108.1 . . ?
C62_31 C61_3 H61B_3 102.0 . . ?
C54_31 C61_3 H61B_3 108.3 . . ?
H61A_3 C61_3 H61B_3 107.3 . . ?
C62_31 C62_3 C61_3 88.1(18) . . ?
C62_31 C62_3 C61_31 78(2) . . ?
C61_3 C62_3 C61_31 15.5(7) . . ?
C62_31 C62_3 H62A_3 60.5 . . ?
C61_3 C62_3 H62A_3 109.5 . . ?
C61_31 C62_3 H62A_3 113.0 . . ?
C62_31 C62_3 H62B_3 162.3 . . ?
C61_3 C62_3 H62B_3 109.5 . . ?
C61_31 C62_3 H62B_3 119.7 . . ?
H62A_3 C62_3 H62B_3 109.5 . . ?
C62_31 C62_3 H62C_3 64.8 . . ?
C61_3 C62_3 H62C_3 109.5 . . ?
C61_31 C62_3 H62C_3 94.4 . . ?
H62A_3 C62_3 H62C_3 109.5 . . ?
H62B_3 C62_3 H62C_3 109.5 . . ?
C58_3 C53_31 C54_31 103.5(5) . . ?
C58_3 C53_31 C58_31 16.5(5) . . ?
C54_31 C53_31 C58_31 120.0 . . ?
C58_3 C53_31 N4_1 133.1(14) . . ?
C54_31 C53_31 N4_1 123.3(10) . . ?
C58_31 C53_31 N4_1 116.7(10) . . ?
C58_3 C53_31 C54_3 115.2(8) . . ?
C54_31 C53_31 C54_3 11.7(5) . . ?
C58_31 C53_31 C54_3 131.6(5) . . ?
N4_1 C53_31 C54_3 111.7(9) . . ?
C53_3 C54_31 C55_3 147.0(10) . . ?
C53_3 C54_31 C55_31 122.4(6) . . ?
C55_3 C54_31 C55_31 24.6(5) . . ?
C53_3 C54_31 C53_31 3.1(9) . . ?
C55_3 C54_31 C53_31 144.5(5) . . ?
C55_31 C54_31 C53_31 120.0 . . ?
C53_3 C54_31 C61_31 112.7(11) . . ?
C55_3 C54_31 C61_31 100.3(12) . . ?
C55_31 C54_31 C61_31 124.8(12) . . ?
C53_31 C54_31 C61_31 115.2(12) . . ?
C53_3 C54_31 C61_3 108.3(8) . . ?
C55_3 C54_31 C61_3 104.6(10) . . ?
C55_31 C54_31 C61_3 129.1(9) . . ?
C53_31 C54_31 C61_3 110.8(8) . . ?
C61_31 C54_31 C61_3 4.4(10) . . ?
C55_3 C55_31 C56_3 149(2) . . ?
C55_3 C55_31 C54_31 66.4(18) . . ?
C56_3 C55_31 C54_31 141.6(7) . . ?
C55_3 C55_31 C56_31 172.6(18) . . ?
C56_3 C55_31 C56_31 23.4(6) . . ?
C54_31 C55_31 C56_31 120.0 . . ?
C55_3 C55_31 C54_3 57.0(12) . . ?
C56_3 C55_31 C54_3 151.2(13) . . ?
C54_31 C55_31 C54_3 9.6(7) . . ?
C56_31 C55_31 C54_3 129.5(7) . . ?
C55_3 C55_31 C57_3 162(2) . . ?
C56_3 C55_31 C57_3 45.5(6) . . ?
C54_31 C55_31 C57_3 96.7(3) . . ?
C56_31 C55_31 C57_3 23.5(3) . . ?
C54_3 C55_31 C57_3 106.3(7) . . ?
C55_3 C55_31 H55_31 53.8 . . ?
C56_3 C55_31 H55_31 97.7 . . ?
C54_31 C55_31 H55_31 120.0 . . ?
C56_31 C55_31 H55_31 120.0 . . ?
C54_3 C55_31 H55_31 110.4 . . ?
C57_3 C55_31 H55_31 143.1 . . ?
C56_3 C56_31 C57_3 137.6(17) . . ?
C56_3 C56_31 C57_31 147.0(10) . . ?
C57_3 C56_31 C57_31 10.5(9) . . ?
C56_3 C56_31 C55_31 29.6(10) . . ?
C57_3 C56_31 C55_31 112.6(9) . . ?
C57_31 C56_31 C55_31 120.0 . . ?
C56_3 C56_31 C55_3 27.5(6) . . ?
C57_3 C56_31 C55_3 114.3(9) . . ?
C57_31 C56_31 C55_3 121.8(5) . . ?
C55_31 C56_31 C55_3 2.2(5) . . ?
C56_3 C56_31 H56_31 91.8 . . ?
C57_3 C56_31 H56_31 126.8 . . ?
C57_31 C56_31 H56_31 120.0 . . ?
C55_31 C56_31 H56_31 120.0 . . ?
C55_3 C56_31 H56_31 118.1 . . ?
C57_3 C57_31 C58_3 95.2(15) . . ?
C57_3 C57_31 C56_31 13.5(13) . . ?
C58_3 C57_31 C56_31 104.8(7) . . ?
C57_3 C57_31 C58_31 110.4(11) . . ?
C58_3 C57_31 C58_31 15.3(7) . . ?
C56_31 C57_31 C58_31 120.0 . . ?
C57_3 C57_31 C59_3 143.1(16) . . ?
C58_3 C57_31 C59_3 49.1(4) . . ?
C56_31 C57_31 C59_3 153.9(6) . . ?
C58_31 C57_31 C59_3 33.9(6) . . ?
C57_3 C57_31 C56_3 6.8(11) . . ?
C58_3 C57_31 C56_3 94.4(7) . . ?
C56_31 C57_31 C56_3 10.8(4) . . ?
C58_31 C57_31 C56_3 109.6(3) . . ?
C59_3 C57_31 C56_3 143.3(7) . . ?
C57_3 C57_31 H57_31 128.6 . . ?
C58_3 C57_31 H57_31 135.2 . . ?
C56_31 C57_31 H57_31 120.0 . . ?
C58_31 C57_31 H57_31 120.0 . . ?
C59_3 C57_31 H57_31 86.1 . . ?
C56_3 C57_31 H57_31 130.3 . . ?
C59_3 C58_31 C57_31 102.9(10) . . ?
C59_3 C58_31 C53_31 137.0(10) . . ?
C57_31 C58_31 C53_31 120.0 . . ?
C59_3 C58_31 C53_3 141.2(9) . . ?
C57_31 C58_31 C53_3 115.9(5) . . ?
C53_31 C58_31 C53_3 4.4(6) . . ?
C59_3 C58_31 C59_31 13.5(8) . . ?
C57_31 C58_31 C59_31 116.4(9) . . ?
C53_31 C58_31 C59_31 123.6(9) . . ?
C53_3 C58_31 C59_31 127.7(9) . . ?
C59_3 C58_31 C57_3 122.3(12) . . ?
C57_31 C58_31 C57_3 19.9(4) . . ?
C53_31 C58_31 C57_3 100.4(4) . . ?
C53_3 C58_31 C57_3 96.4(7) . . ?
C59_31 C58_31 C57_3 135.7(11) . . ?
C59_3 C59_31 C58_31 30(2) . . ?
C59_3 C59_31 C60_31 95(3) . . ?
C58_31 C59_31 C60_31 120.8(11) . . ?
C59_3 C59_31 C60_3 66(3) . . ?
C58_31 C59_31 C60_3 91.4(9) . . ?
C60_31 C59_31 C60_3 29.4(6) . . ?
C59_3 C59_31 C58_3 27(2) . . ?
C58_31 C59_31 C58_3 2.7(6) . . ?
C60_31 C59_31 C58_3 119.5(10) . . ?
C60_3 C59_31 C58_3 90.1(7) . . ?
C59_3 C59_31 H59A_31 105.2 . . ?
C58_31 C59_31 H59A_31 107.1 . . ?
C60_31 C59_31 H59A_31 107.1 . . ?
C60_3 C59_31 H59A_31 120.3 . . ?
C58_3 C59_31 H59A_31 105.8 . . ?
C59_3 C59_31 H59B_31 133.1 . . ?
C58_31 C59_31 H59B_31 107.1 . . ?
C60_31 C59_31 H59B_31 107.1 . . ?
C60_3 C59_31 H59B_31 121.2 . . ?
C58_3 C59_31 H59B_31 109.8 . . ?
H59A_31 C59_31 H59B_31 106.8 . . ?
C60_3 C60_31 C59_31 81.0(15) . . ?
C60_3 C60_31 C59_3 63.5(12) . . ?
C59_31 C60_31 C59_3 18.2(5) . . ?
C60_3 C60_31 H60A_31 120.2 . . ?
C59_31 C60_31 H60A_31 109.5 . . ?
C59_3 C60_31 H60A_31 113.0 . . ?
C60_3 C60_31 H60B_31 122.1 . . ?
C59_31 C60_31 H60B_31 109.5 . . ?
C59_3 C60_31 H60B_31 121.7 . . ?
H60A_31 C60_31 H60B_31 109.5 . . ?
C60_3 C60_31 H60C_31 28.5 . . ?
C59_31 C60_31 H60C_31 109.5 . . ?
C59_3 C60_31 H60C_31 91.9 . . ?
H60A_31 C60_31 H60C_31 109.5 . . ?
H60B_31 C60_31 H60C_31 109.5 . . ?
C54_3 C61_31 C54_31 1.4(10) . . ?
C54_3 C61_31 C62_31 117.7(16) . . ?
C54_31 C61_31 C62_31 117.7(14) . . ?
C54_3 C61_31 C62_3 137.3(17) . . ?
C54_31 C61_31 C62_3 136.9(14) . . ?
C62_31 C61_31 C62_3 23.6(6) . . ?
C54_3 C61_31 H61A_31 106.6 . . ?
C54_31 C61_31 H61A_31 107.9 . . ?
C62_31 C61_31 H61A_31 107.9 . . ?
C62_3 C61_31 H61A_31 105.8 . . ?
C54_3 C61_31 H61B_31 109.1 . . ?
C54_31 C61_31 H61B_31 107.9 . . ?
C62_31 C61_31 H61B_31 107.9 . . ?
C62_3 C61_31 H61B_31 86.7 . . ?
H61A_31 C61_31 H61B_31 107.2 . . ?
C62_3 C62_31 C61_3 67.2(16) . . ?
C62_3 C62_31 C61_31 78.6(19) . . ?
C61_3 C62_31 C61_31 16.0(7) . . ?
C62_3 C62_31 H62A_31 131.4 . . ?
C61_3 C62_31 H62A_31 107.9 . . ?
C61_31 C62_31 H62A_31 109.5 . . ?
C62_3 C62_31 H62B_31 32.5 . . ?
C61_3 C62_31 H62B_31 95.9 . . ?
C61_31 C62_31 H62B_31 109.5 . . ?
H62A_31 C62_31 H62B_31 109.5 . . ?
C62_3 C62_31 H62C_31 112.3 . . ?
C61_3 C62_31 H62C_31 123.5 . . ?
C61_31 C62_31 H62C_31 109.5 . . ?
H62A_31 C62_31 H62C_31 109.5 . . ?
H62B_31 C62_31 H62C_31 109.5 . . ?
N1_2 B1_2 C3_2 110.56(16) . . ?
N1_2 B1_2 C9_2 112.85(16) . . ?
C3_2 B1_2 C9_2 104.02(16) . . ?
N1_2 B1_2 C1_2 116.89(17) . . ?
C3_2 B1_2 C1_2 103.01(16) . . ?
C9_2 B1_2 C1_2 108.32(17) . . ?
B2_2 C1_2 B1_2 100.77(16) . . ?
B2_2 C1_2 H1A_2 111.6 . . ?
B1_2 C1_2 H1A_2 111.6 . . ?
B2_2 C1_2 H1AB_2 111.6 . . ?
B1_2 C1_2 H1AB_2 111.6 . . ?
H1A_2 C1_2 H1AB_2 109.4 . . ?
C23_2 N1_2 C5_2 115.49(16) . . ?
C23_2 N1_2 B1_2 124.55(15) . . ?
C5_2 N1_2 B1_2 118.40(16) . . ?
C2_2 B2_2 C1_2 115.16(17) . . ?
C2_2 B2_2 C6_2 127.76(19) . . ?
C1_2 B2_2 C6_2 117.06(18) . . ?
C3_2 C2_2 B2_2 104.99(17) . . ?
C3_2 C2_2 C17_2 123.02(19) . . ?
B2_2 C2_2 C17_2 131.93(18) . . ?
C3_2 N2_2 C33_2 128.65(16) . . ?
C3_2 N2_2 C4_2 115.99(17) . . ?
C33_2 N2_2 C4_2 115.36(16) . . ?
N2_2 C3_2 C2_2 129.43(19) . . ?
N2_2 C3_2 B1_2 117.33(16) . . ?
C2_2 C3_2 B1_2 113.24(17) . . ?
C6_2 N3_2 C43_2 128.90(17) . . ?
C6_2 N3_2 C7_2 111.67(17) . . ?
C43_2 N3_2 C7_2 119.40(17) . . ?
N2_2 C4_2 C5_2 113.09(18) . . ?
N2_2 C4_2 H4A_2 109.0 . . ?
C5_2 C4_2 H4A_2 109.0 . . ?
N2_2 C4_2 H4AB_2 109.0 . . ?
C5_2 C4_2 H4AB_2 109.0 . . ?
H4A_2 C4_2 H4AB_2 107.8 . . ?
C6_2 N4_2 C53_2 125.09(17) . . ?
C6_2 N4_2 C8_2 111.79(18) . . ?
C53_2 N4_2 C8_2 121.83(17) . . ?
N1_2 C5_2 C4_2 112.04(18) . . ?
N1_2 C5_2 H5A_2 109.2 . . ?
C4_2 C5_2 H5A_2 109.2 . . ?
N1_2 C5_2 H5AB_2 109.2 . . ?
C4_2 C5_2 H5AB_2 109.2 . . ?
H5A_2 C5_2 H5AB_2 107.9 . . ?
N4_2 C6_2 N3_2 109.76(17) . . ?
N4_2 C6_2 B2_2 124.14(19) . . ?
N3_2 C6_2 B2_2 125.74(18) . . ?
N3_2 C7_2 C8_2 102.57(17) . . ?
N3_2 C7_2 H7A_2 111.3 . . ?
C8_2 C7_2 H7A_2 111.3 . . ?
N3_2 C7_2 H7AB_2 111.3 . . ?
C8_2 C7_2 H7AB_2 111.3 . . ?
H7A_2 C7_2 H7AB_2 109.2 . . ?
N4_2 C8_2 C7_2 102.94(17) . . ?
N4_2 C8_2 H8A_2 111.2 . . ?
C7_2 C8_2 H8A_2 111.2 . . ?
N4_2 C8_2 H8AB_2 111.2 . . ?
C7_2 C8_2 H8AB_2 111.2 . . ?
H8A_2 C8_2 H8AB_2 109.1 . . ?
C10_2 C9_2 B1_2 174.1(2) . . ?
C9_2 C10_2 C11_2 175.4(2) . . ?
C16_2 C11_2 C12_2 118.1(2) . . ?
C16_2 C11_2 C10_2 121.7(2) . . ?
C12_2 C11_2 C10_2 120.2(2) . . ?
C13_2 C12_2 C11_2 120.9(3) . . ?
C13_2 C12_2 H12_2 119.6 . . ?
C11_2 C12_2 H12_2 119.6 . . ?
C14_2 C13_2 C12_2 120.0(3) . . ?
C14_2 C13_2 H13_2 120.0 . . ?
C12_2 C13_2 H13_2 120.0 . . ?
C15_2 C14_2 C13_2 120.1(3) . . ?
C15_2 C14_2 H14_2 120.0 . . ?
C13_2 C14_2 H14_2 120.0 . . ?
C14_2 C15_2 C16_2 120.0(3) . . ?
C14_2 C15_2 H15_2 120.0 . . ?
C16_2 C15_2 H15_2 120.0 . . ?
C11_2 C16_2 C15_2 120.9(3) . . ?
C11_2 C16_2 H16_2 119.5 . . ?
C15_2 C16_2 H16_2 119.5 . . ?
C22_2 C17_2 C18_2 116.7(2) . . ?
C22_2 C17_2 C2_2 119.9(2) . . ?
C18_2 C17_2 C2_2 123.3(3) . . ?
C19_2 C18_2 C17_2 121.4(3) . . ?
C19_2 C18_2 H18_2 119.3 . . ?
C17_2 C18_2 H18_2 119.3 . . ?
C20_2 C19_2 C18_2 119.8(3) . . ?
C20_2 C19_2 H19_2 120.1 . . ?
C18_2 C19_2 H19_2 120.1 . . ?
C21_2 C20_2 C19_2 120.9(3) . . ?
C21_2 C20_2 H20_2 119.6 . . ?
C19_2 C20_2 H20_2 119.6 . . ?
C20_2 C21_2 C22_2 119.6(3) . . ?
C20_2 C21_2 H21_2 120.2 . . ?
C22_2 C21_2 H21_2 120.2 . . ?
C17_2 C22_2 C21_2 121.5(3) . . ?
C17_2 C22_2 H22_2 119.2 . . ?
C21_2 C22_2 H22_2 119.2 . . ?
C28_2 C23_2 C24_2 119.94(19) . . ?
C28_2 C23_2 N1_2 121.02(18) . . ?
C24_2 C23_2 N1_2 119.02(19) . . ?
C25_2 C24_2 C23_2 118.7(2) . . ?
C25_2 C24_2 C29_2 119.8(2) . . ?
C23_2 C24_2 C29_2 121.4(2) . . ?
C26_2 C25_2 C24_2 121.7(2) . . ?
C26_2 C25_2 H25_2 119.2 . . ?
C24_2 C25_2 H25_2 119.2 . . ?
C25_2 C26_2 C27_2 119.4(2) . . ?
C25_2 C26_2 H26_2 120.3 . . ?
C27_2 C26_2 H26_2 120.3 . . ?
C26_2 C27_2 C28_2 121.5(2) . . ?
C26_2 C27_2 H27_2 119.3 . . ?
C28_2 C27_2 H27_2 119.3 . . ?
C27_2 C28_2 C23_2 118.8(2) . . ?
C27_2 C28_2 C31_2 118.4(2) . . ?
C23_2 C28_2 C31_2 122.87(19) . . ?
C24_2 C29_2 C30_2 111.8(2) . . ?
C24_2 C29_2 H29A_2 109.3 . . ?
C30_2 C29_2 H29A_2 109.3 . . ?
C24_2 C29_2 H29B_2 109.3 . . ?
C30_2 C29_2 H29B_2 109.3 . . ?
H29A_2 C29_2 H29B_2 107.9 . . ?
C29_2 C30_2 H30A_2 109.5 . . ?
C29_2 C30_2 H30B_2 109.5 . . ?
H30A_2 C30_2 H30B_2 109.5 . . ?
C29_2 C30_2 H30C_2 109.5 . . ?
H30A_2 C30_2 H30C_2 109.5 . . ?
H30B_2 C30_2 H30C_2 109.5 . . ?
C32_2 C31_2 C28_2 114.6(2) . . ?
C32_2 C31_2 H31A_2 108.6 . . ?
C28_2 C31_2 H31A_2 108.6 . . ?
C32_2 C31_2 H31B_2 108.6 . . ?
C28_2 C31_2 H31B_2 108.6 . . ?
H31A_2 C31_2 H31B_2 107.6 . . ?
C31_2 C32_2 H32A_2 109.5 . . ?
C31_2 C32_2 H32B_2 109.5 . . ?
H32A_2 C32_2 H32B_2 109.5 . . ?
C31_2 C32_2 H32C_2 109.5 . . ?
H32A_2 C32_2 H32C_2 109.5 . . ?
H32B_2 C32_2 H32C_2 109.5 . . ?
C34_2 C33_2 C38_2 121.8(2) . . ?
C34_2 C33_2 N2_2 119.27(19) . . ?
C38_2 C33_2 N2_2 118.9(2) . . ?
C35_2 C34_2 C33_2 117.7(2) . . ?
C35_2 C34_2 C41_41 122(2) . . ?
C33_2 C34_2 C41_41 120(2) . . ?
C35_2 C34_2 C41_4 122.3(3) . . ?
C33_2 C34_2 C41_4 120.0(3) . . ?
C41_41 C34_2 C41_4 4.9(18) . . ?
C36_2 C35_2 C34_2 121.5(3) . . ?
C36_2 C35_2 H35_2 119.3 . . ?
C34_2 C35_2 H35_2 119.3 . . ?
C37_2 C36_2 C35_2 119.8(3) . . ?
C37_2 C36_2 H36_2 120.1 . . ?
C35_2 C36_2 H36_2 120.1 . . ?
C36_2 C37_2 C38_2 121.8(3) . . ?
C36_2 C37_2 H37_2 119.1 . . ?
C38_2 C37_2 H37_2 119.1 . . ?
C37_2 C38_2 C33_2 117.4(3) . . ?
C37_2 C38_2 C39_2 120.8(3) . . ?
C33_2 C38_2 C39_2 121.8(2) . . ?
C40B_2 C39_2 C38_2 113.8(6) . . ?
C40B_2 C39_2 C40A_2 86.4(6) . . ?
C38_2 C39_2 C40A_2 113.6(4) . . ?
C40B_2 C39_2 H39A_2 23.5 . . ?
C38_2 C39_2 H39A_2 108.9 . . ?
C40A_2 C39_2 H39A_2 108.9 . . ?
C40B_2 C39_2 H39B_2 123.5 . . ?
C38_2 C39_2 H39B_2 108.9 . . ?
C40A_2 C39_2 H39B_2 108.9 . . ?
H39A_2 C39_2 H39B_2 107.7 . . ?
C40B_2 C39_2 H39C_2 108.8 . . ?
C38_2 C39_2 H39C_2 108.8 . . ?
C40A_2 C39_2 H39C_2 23.6 . . ?
H39A_2 C39_2 H39C_2 129.8 . . ?
H39B_2 C39_2 H39C_2 90.0 . . ?
C40B_2 C39_2 H39D_2 108.8 . . ?
C38_2 C39_2 H39D_2 108.8 . . ?
C40A_2 C39_2 H39D_2 123.6 . . ?
H39A_2 C39_2 H39D_2 90.0 . . ?
H39B_2 C39_2 H39D_2 19.3 . . ?
H39C_2 C39_2 H39D_2 107.7 . . ?
C39_2 C40A_2 C40B_2 45.2(4) . . ?
C39_2 C40A_2 H40A_2 109.5 . . ?
C40B_2 C40A_2 H40A_2 91.5 . . ?
C39_2 C40A_2 H40B_2 109.5 . . ?
C40B_2 C40A_2 H40B_2 152.8 . . ?
H40A_2 C40A_2 H40B_2 109.5 . . ?
C39_2 C40A_2 H40C_2 109.5 . . ?
C40B_2 C40A_2 H40C_2 77.8 . . ?
H40A_2 C40A_2 H40C_2 109.5 . . ?
H40B_2 C40A_2 H40C_2 109.5 . . ?
C39_2 C40B_2 C40A_2 48.5(4) . . ?
C39_2 C40B_2 H40D_2 109.5 . . ?
C40A_2 C40B_2 H40D_2 109.5 . . ?
C39_2 C40B_2 H40E_2 109.5 . . ?
C40A_2 C40B_2 H40E_2 63.9 . . ?
H40D_2 C40B_2 H40E_2 109.5 . . ?
C39_2 C40B_2 H40F_2 109.5 . . ?
C40A_2 C40B_2 H40F_2 140.1 . . ?
H40D_2 C40B_2 H40F_2 109.5 . . ?
H40E_2 C40B_2 H40F_2 109.5 . . ?
C42_41 C41_4 C42_4 55.0(12) . . ?
C42_41 C41_4 C34_2 116.5(11) . . ?
C42_4 C41_4 C34_2 117.3(4) . . ?
C42_41 C41_4 H41A_4 135.3 . . ?
C42_4 C41_4 H41A_4 108.0 . . ?
C34_2 C41_4 H41A_4 108.0 . . ?
C42_41 C41_4 H41B_4 55.6 . . ?
C42_4 C41_4 H41B_4 108.0 . . ?
C34_2 C41_4 H41B_4 108.0 . . ?
H41A_4 C41_4 H41B_4 107.2 . . ?
C42_41 C42_4 C41_41 64.0(15) . . ?
C42_41 C42_4 C41_4 59.2(12) . . ?
C41_41 C42_4 C41_4 4.9(17) . . ?
C42_41 C42_4 H42A_4 92.2 . . ?
C41_41 C42_4 H42A_4 109.6 . . ?
C41_4 C42_4 H42A_4 109.5 . . ?
C42_41 C42_4 H42B_4 158.2 . . ?
C41_41 C42_4 H42B_4 105.1 . . ?
C41_4 C42_4 H42B_4 109.5 . . ?
H42A_4 C42_4 H42B_4 109.5 . . ?
C42_41 C42_4 H42C_4 62.9 . . ?
C41_41 C42_4 H42C_4 113.5 . . ?
C41_4 C42_4 H42C_4 109.5 . . ?
H42A_4 C42_4 H42C_4 109.5 . . ?
H42B_4 C42_4 H42C_4 109.5 . . ?
C42_4 C41_41 C42_41 53.6(16) . . ?
C42_4 C41_41 C34_2 118(3) . . ?
C42_41 C41_41 C34_2 111.1(17) . . ?
C42_4 C41_41 H41A_41 56.7 . . ?
C42_41 C41_41 H41A_41 109.4 . . ?
C34_2 C41_41 H41A_41 109.4 . . ?
C42_4 C41_41 H41B_41 132.2 . . ?
C42_41 C41_41 H41B_41 109.4 . . ?
C34_2 C41_41 H41B_41 109.4 . . ?
H41A_41 C41_41 H41B_41 108.0 . . ?
C42_4 C42_41 C41_4 65.8(12) . . ?
C42_4 C42_41 C41_41 62(2) . . ?
C41_4 C42_41 C41_41 3(2) . . ?
C42_4 C42_41 H42A_41 70.5 . . ?
C41_4 C42_41 H42A_41 111.9 . . ?
C41_41 C42_41 H42A_41 109.5 . . ?
C42_4 C42_41 H42B_41 79.1 . . ?
C41_4 C42_41 H42B_41 110.3 . . ?
C41_41 C42_41 H42B_41 109.5 . . ?
H42A_41 C42_41 H42B_41 109.5 . . ?
C42_4 C42_41 H42C_41 170.3 . . ?
C41_4 C42_41 H42C_41 106.1 . . ?
C41_41 C42_41 H42C_41 109.5 . . ?
H42A_41 C42_41 H42C_41 109.5 . . ?
H42B_41 C42_41 H42C_41 109.5 . . ?
C48_2 C43_2 C44_2 122.4(2) . . ?
C48_2 C43_2 N3_2 119.1(2) . . ?
C44_2 C43_2 N3_2 118.3(2) . . ?
C45_2 C44_2 C43_2 117.9(3) . . ?
C45_2 C44_2 C49_2 119.3(3) . . ?
C43_2 C44_2 C49_2 122.8(2) . . ?
C46_2 C45_2 C44_2 121.0(3) . . ?
C46_2 C45_2 H45_2 119.5 . . ?
C44_2 C45_2 H45_2 119.5 . . ?
C45_2 C46_2 C47_2 120.8(3) . . ?
C45_2 C46_2 H46_2 119.6 . . ?
C47_2 C46_2 H46_2 119.6 . . ?
C46_2 C47_2 C48_2 120.2(3) . . ?
C46_2 C47_2 H47_2 119.9 . . ?
C48_2 C47_2 H47_2 119.9 . . ?
C43_2 C48_2 C47_2 117.7(3) . . ?
C43_2 C48_2 C51_2 120.4(2) . . ?
C47_2 C48_2 C51_2 121.9(3) . . ?
C44_2 C49_2 C50_2 115.0(3) . . ?
C44_2 C49_2 H49A_2 108.5 . . ?
C50_2 C49_2 H49A_2 108.5 . . ?
C44_2 C49_2 H49B_2 108.5 . . ?
C50_2 C49_2 H49B_2 108.5 . . ?
H49A_2 C49_2 H49B_2 107.5 . . ?
C49_2 C50_2 H50A_2 109.5 . . ?
C49_2 C50_2 H50B_2 109.5 . . ?
H50A_2 C50_2 H50B_2 109.5 . . ?
C49_2 C50_2 H50C_2 109.5 . . ?
H50A_2 C50_2 H50C_2 109.5 . . ?
H50B_2 C50_2 H50C_2 109.5 . . ?
C52A_2 C51_2 C48_2 118.7(3) . . ?
C52A_2 C51_2 C52B_2 29.3(5) . . ?
C48_2 C51_2 C52B_2 108.6(6) . . ?
C52A_2 C51_2 H51A_2 107.6 . . ?
C48_2 C51_2 H51A_2 107.6 . . ?
C52B_2 C51_2 H51A_2 86.6 . . ?
C52A_2 C51_2 H51B_2 107.6 . . ?
C48_2 C51_2 H51B_2 107.6 . . ?
C52B_2 C51_2 H51B_2 134.8 . . ?
H51A_2 C51_2 H51B_2 107.1 . . ?
C52A_2 C51_2 H51C_2 80.8 . . ?
C48_2 C51_2 H51C_2 110.0 . . ?
C52B_2 C51_2 H51C_2 110.0 . . ?
H51A_2 C51_2 H51C_2 130.5 . . ?
H51B_2 C51_2 H51C_2 30.5 . . ?
C52A_2 C51_2 H51D_2 123.6 . . ?
C48_2 C51_2 H51D_2 110.0 . . ?
C52B_2 C51_2 H51D_2 110.0 . . ?
H51A_2 C51_2 H51D_2 26.6 . . ?
H51B_2 C51_2 H51D_2 81.4 . . ?
H51C_2 C51_2 H51D_2 108.4 . . ?
C52B_2 C52A_2 C51_2 87.9(11) . . ?
C52B_2 C52A_2 H52A_2 97.2 . . ?
C51_2 C52A_2 H52A_2 109.5 . . ?
C52B_2 C52A_2 H52B_2 31.4 . . ?
C51_2 C52A_2 H52B_2 109.5 . . ?
H52A_2 C52A_2 H52B_2 109.5 . . ?
C52B_2 C52A_2 H52C_2 140.0 . . ?
C51_2 C52A_2 H52C_2 109.5 . . ?
H52A_2 C52A_2 H52C_2 109.5 . . ?
H52B_2 C52A_2 H52C_2 109.5 . . ?
C52A_2 C52B_2 C51_2 62.9(10) . . ?
C52A_2 C52B_2 H52D_2 74.3 . . ?
C51_2 C52B_2 H52D_2 109.5 . . ?
C52A_2 C52B_2 H52E_2 172.3 . . ?
C51_2 C52B_2 H52E_2 109.5 . . ?
H52D_2 C52B_2 H52E_2 109.5 . . ?
C52A_2 C52B_2 H52F_2 74.6 . . ?
C51_2 C52B_2 H52F_2 109.5 . . ?
H52D_2 C52B_2 H52F_2 109.5 . . ?
H52E_2 C52B_2 H52F_2 109.5 . . ?
C54_2 C53_2 C58_2 122.5(2) . . ?
C54_2 C53_2 N4_2 118.2(2) . . ?
C58_2 C53_2 N4_2 119.3(2) . . ?
C55_2 C54_2 C53_2 117.0(3) . . ?
C55_2 C54_2 C61_2 120.0(2) . . ?
C53_2 C54_2 C61_2 123.0(2) . . ?
C56_2 C55_2 C54_2 121.6(3) . . ?
C56_2 C55_2 H55_2 119.2 . . ?
C54_2 C55_2 H55_2 119.2 . . ?
C55_2 C56_2 C57_2 120.1(3) . . ?
C55_2 C56_2 H56_2 120.0 . . ?
C57_2 C56_2 H56_2 120.0 . . ?
C56_2 C57_2 C58_2 121.4(3) . . ?
C56_2 C57_2 H57_2 119.3 . . ?
C58_2 C57_2 H57_2 119.3 . . ?
C57_2 C58_2 C53_2 117.3(2) . . ?
C57_2 C58_2 C59_2 119.1(2) . . ?
C53_2 C58_2 C59_2 123.5(2) . . ?
C60B_2 C59_2 C58_2 109.6(6) . . ?
C60B_2 C59_2 C60A_2 30.2(7) . . ?
C58_2 C59_2 C60A_2 114.3(3) . . ?
C60B_2 C59_2 H59A_2 133.9 . . ?
C58_2 C59_2 H59A_2 108.7 . . ?
C60A_2 C59_2 H59A_2 108.7 . . ?
C60B_2 C59_2 H59B_2 83.2 . . ?
C58_2 C59_2 H59B_2 108.7 . . ?
C60A_2 C59_2 H59B_2 108.7 . . ?
H59A_2 C59_2 H59B_2 107.6 . . ?
C60B_2 C59_2 H59C_2 109.7 . . ?
C58_2 C59_2 H59C_2 109.7 . . ?
C60A_2 C59_2 H59C_2 128.6 . . ?
H59A_2 C59_2 H59C_2 79.8 . . ?
H59B_2 C59_2 H59C_2 29.5 . . ?
C60B_2 C59_2 H59D_2 109.7 . . ?
C58_2 C59_2 H59D_2 109.7 . . ?
C60A_2 C59_2 H59D_2 80.6 . . ?
H59A_2 C59_2 H59D_2 31.3 . . ?
H59B_2 C59_2 H59D_2 131.6 . . ?
H59C_2 C59_2 H59D_2 108.2 . . ?
C60B_2 C60A_2 C59_2 67.4(11) . . ?
C60B_2 C60A_2 H60A_2 98.8 . . ?
C59_2 C60A_2 H60A_2 109.5 . . ?
C60B_2 C60A_2 H60B_2 50.4 . . ?
C59_2 C60A_2 H60B_2 109.5 . . ?
H60A_2 C60A_2 H60B_2 109.5 . . ?
C60B_2 C60A_2 H60C_2 150.3 . . ?
C59_2 C60A_2 H60C_2 109.5 . . ?
H60A_2 C60A_2 H60C_2 109.5 . . ?
H60B_2 C60A_2 H60C_2 109.5 . . ?
C60A_2 C60B_2 C59_2 82.4(13) . . ?
C60A_2 C60B_2 H60D_2 83.8 . . ?
C59_2 C60B_2 H60D_2 109.5 . . ?
C60A_2 C60B_2 H60E_2 47.2 . . ?
C59_2 C60B_2 H60E_2 109.5 . . ?
H60D_2 C60B_2 H60E_2 109.5 . . ?
C60A_2 C60B_2 H60F_2 156.7 . . ?
C59_2 C60B_2 H60F_2 109.5 . . ?
H60D_2 C60B_2 H60F_2 109.5 . . ?
H60E_2 C60B_2 H60F_2 109.5 . . ?
C54_2 C61_2 C62_2 112.0(2) . . ?
C54_2 C61_2 H61A_2 109.2 . . ?
C62_2 C61_2 H61A_2 109.2 . . ?
C54_2 C61_2 H61B_2 109.2 . . ?
C62_2 C61_2 H61B_2 109.2 . . ?
H61A_2 C61_2 H61B_2 107.9 . . ?
C61_2 C62_2 H62A_2 109.5 . . ?
C61_2 C62_2 H62B_2 109.5 . . ?
H62A_2 C62_2 H62B_2 109.5 . . ?
C61_2 C62_2 H62C_2 109.5 . . ?
H62A_2 C62_2 H62C_2 109.5 . . ?
H62B_2 C62_2 H62C_2 109.5 . . ?

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
N1_1 B1_1 C1_1 B2_1 -135.06(18) . . . . ?
C9_1 B1_1 C1_1 B2_1 95.10(18) . . . . ?
C3_1 B1_1 C1_1 B2_1 -15.27(19) . . . . ?
C9_1 B1_1 N1_1 C23_1 107.0(2) . . . . ?
C3_1 B1_1 N1_1 C23_1 -136.12(18) . . . . ?
C1_1 B1_1 N1_1 C23_1 -20.3(3) . . . . ?
C9_1 B1_1 N1_1 C5_1 -87.6(2) . . . . ?
C3_1 B1_1 N1_1 C5_1 29.3(2) . . . . ?
C1_1 B1_1 N1_1 C5_1 145.09(19) . . . . ?
B1_1 C1_1 B2_1 C2_1 12.1(2) . . . . ?
B1_1 C1_1 B2_1 C6_1 -167.25(17) . . . . ?
C1_1 B2_1 C2_1 C3_1 -2.5(2) . . . . ?
C6_1 B2_1 C2_1 C3_1 176.75(19) . . . . ?
C1_1 B2_1 C2_1 C17_1 178.5(2) . . . . ?
C6_1 B2_1 C2_1 C17_1 -2.2(4) . . . . ?
C33_1 N2_1 C3_1 C2_1 1.7(3) . . . . ?
C4_1 N2_1 C3_1 C2_1 -178.7(2) . . . . ?
C33_1 N2_1 C3_1 B1_1 -178.81(19) . . . . ?
C4_1 N2_1 C3_1 B1_1 0.8(3) . . . . ?
B2_1 C2_1 C3_1 N2_1 170.70(19) . . . . ?
C17_1 C2_1 C3_1 N2_1 -10.2(3) . . . . ?
B2_1 C2_1 C3_1 B1_1 -8.8(2) . . . . ?
C17_1 C2_1 C3_1 B1_1 170.21(19) . . . . ?
N1_1 B1_1 C3_1 N2_1 -38.8(2) . . . . ?
C9_1 B1_1 C3_1 N2_1 83.5(2) . . . . ?
C1_1 B1_1 C3_1 N2_1 -163.53(16) . . . . ?
N1_1 B1_1 C3_1 C2_1 140.78(17) . . . . ?
C9_1 B1_1 C3_1 C2_1 -96.89(19) . . . . ?
C1_1 B1_1 C3_1 C2_1 16.1(2) . . . . ?
C3_1 N2_1 C4_1 C5_1 48.7(3) . . . . ?
C33_1 N2_1 C4_1 C5_1 -131.6(2) . . . . ?
C23_1 N1_1 C5_1 C4_1 -178.43(18) . . . . ?
B1_1 N1_1 C5_1 C4_1 15.2(3) . . . . ?
N2_1 C4_1 C5_1 N1_1 -57.0(3) . . . . ?
C43_1 N3_1 C6_1 N4_1 172.1(2) . . . . ?
C7_1 N3_1 C6_1 N4_1 4.1(3) . . . . ?
C43_1 N3_1 C6_1 B2_1 -2.1(3) . . . . ?
C7_1 N3_1 C6_1 B2_1 -170.1(2) . . . . ?
C53_31 N4_1 C6_1 N3_1 -174.3(9) . . . . ?
C53_3 N4_1 C6_1 N3_1 177.9(3) . . . . ?
C8_1 N4_1 C6_1 N3_1 2.5(3) . . . . ?
C53_31 N4_1 C6_1 B2_1 -0.1(10) . . . . ?
C53_3 N4_1 C6_1 B2_1 -7.8(4) . . . . ?
C8_1 N4_1 C6_1 B2_1 176.7(2) . . . . ?
C2_1 B2_1 C6_1 N3_1 -60.1(3) . . . . ?
C1_1 B2_1 C6_1 N3_1 119.1(2) . . . . ?
C2_1 B2_1 C6_1 N4_1 126.6(2) . . . . ?
C1_1 B2_1 C6_1 N4_1 -54.2(3) . . . . ?
C6_1 N3_1 C7_1 C8_1 -8.5(3) . . . . ?
C43_1 N3_1 C7_1 C8_1 -177.2(2) . . . . ?
C6_1 N4_1 C8_1 C7_1 -7.5(3) . . . . ?
C53_31 N4_1 C8_1 C7_1 169.6(8) . . . . ?
C53_3 N4_1 C8_1 C7_1 176.6(3) . . . . ?
N3_1 C7_1 C8_1 N4_1 8.9(3) . . . . ?
C16_1 C11_1 C12_1 C13_1 -2.7(4) . . . . ?
C10_1 C11_1 C12_1 C13_1 174.8(2) . . . . ?
C11_1 C12_1 C13_1 C14_1 1.2(5) . . . . ?
C12_1 C13_1 C14_1 C15_1 1.0(5) . . . . ?
C13_1 C14_1 C15_1 C16_1 -1.6(5) . . . . ?
C14_1 C15_1 C16_1 C11_1 0.0(5) . . . . ?
C12_1 C11_1 C16_1 C15_1 2.1(4) . . . . ?
C10_1 C11_1 C16_1 C15_1 -175.4(3) . . . . ?
C3_1 C2_1 C17_1 C18_1 112.4(3) . . . . ?
B2_1 C2_1 C17_1 C18_1 -68.8(3) . . . . ?
C3_1 C2_1 C17_1 C22_1 -65.9(3) . . . . ?
B2_1 C2_1 C17_1 C22_1 112.9(3) . . . . ?
C22_1 C17_1 C18_1 C19_1 2.9(4) . . . . ?
C2_1 C17_1 C18_1 C19_1 -175.4(2) . . . . ?
C17_1 C18_1 C19_1 C20_1 -0.6(5) . . . . ?
C18_1 C19_1 C20_1 C21_1 -1.6(5) . . . . ?
C19_1 C20_1 C21_1 C22_1 1.2(5) . . . . ?
C18_1 C17_1 C22_1 C21_1 -3.2(4) . . . . ?
C2_1 C17_1 C22_1 C21_1 175.2(2) . . . . ?
C20_1 C21_1 C22_1 C17_1 1.2(4) . . . . ?
C5_1 N1_1 C23_1 C24_1 -81.3(2) . . . . ?
B1_1 N1_1 C23_1 C24_1 84.5(2) . . . . ?
C5_1 N1_1 C23_1 C28_1 98.7(2) . . . . ?
B1_1 N1_1 C23_1 C28_1 -95.5(2) . . . . ?
C28_1 C23_1 C24_1 C25_1 0.5(3) . . . . ?
N1_1 C23_1 C24_1 C25_1 -179.5(2) . . . . ?
C28_1 C23_1 C24_1 C29_1 179.9(2) . . . . ?
N1_1 C23_1 C24_1 C29_1 -0.1(3) . . . . ?
C23_1 C24_1 C25_1 C26_1 -0.1(4) . . . . ?
C29_1 C24_1 C25_1 C26_1 -179.5(2) . . . . ?
C24_1 C25_1 C26_1 C27_1 -0.1(4) . . . . ?
C25_1 C26_1 C27_1 C28_1 -0.3(4) . . . . ?
C26_1 C27_1 C28_1 C23_1 0.8(4) . . . . ?
C26_1 C27_1 C28_1 C31_1 -179.7(3) . . . . ?
C24_1 C23_1 C28_1 C27_1 -0.9(3) . . . . ?
N1_1 C23_1 C28_1 C27_1 179.1(2) . . . . ?
C24_1 C23_1 C28_1 C31_1 179.6(2) . . . . ?
N1_1 C23_1 C28_1 C31_1 -0.4(3) . . . . ?
C25_1 C24_1 C29_1 C30_1 -67.5(3) . . . . ?
C23_1 C24_1 C29_1 C30_1 113.0(3) . . . . ?
C27_1 C28_1 C31_1 C32A_1 -64.6(5) . . . . ?
C23_1 C28_1 C31_1 C32A_1 115.0(5) . . . . ?
C27_1 C28_1 C31_1 C32B_1 -14.9(5) . . . . ?
C23_1 C28_1 C31_1 C32B_1 164.7(4) . . . . ?
C28_1 C31_1 C32A_1 C32B_1 103.6(5) . . . . ?
C28_1 C31_1 C32B_1 C32A_1 -99.6(6) . . . . ?
C3_1 N2_1 C33_1 C38_1 -77.6(3) . . . . ?
C4_1 N2_1 C33_1 C38_1 102.8(2) . . . . ?
C3_1 N2_1 C33_1 C34_1 104.9(2) . . . . ?
C4_1 N2_1 C33_1 C34_1 -74.8(3) . . . . ?
C38_1 C33_1 C34_1 C35_1 -0.3(4) . . . . ?
N2_1 C33_1 C34_1 C35_1 177.2(2) . . . . ?
C38_1 C33_1 C34_1 C39_1 179.2(2) . . . . ?
N2_1 C33_1 C34_1 C39_1 -3.3(3) . . . . ?
C33_1 C34_1 C35_1 C36_1 1.1(4) . . . . ?
C39_1 C34_1 C35_1 C36_1 -178.4(3) . . . . ?
C34_1 C35_1 C36_1 C37_1 -1.1(5) . . . . ?
C35_1 C36_1 C37_1 C38_1 0.1(5) . . . . ?
C36_1 C37_1 C38_1 C33_1 0.7(4) . . . . ?
C36_1 C37_1 C38_1 C41_1 -178.2(3) . . . . ?
C34_1 C33_1 C38_1 C37_1 -0.6(3) . . . . ?
N2_1 C33_1 C38_1 C37_1 -178.0(2) . . . . ?
C34_1 C33_1 C38_1 C41_1 178.4(2) . . . . ?
N2_1 C33_1 C38_1 C41_1 0.9(3) . . . . ?
C35_1 C34_1 C39_1 C40B_1 28.8(8) . . . . ?
C33_1 C34_1 C39_1 C40B_1 -150.8(7) . . . . ?
C35_1 C34_1 C39_1 C40A_1 -75.4(4) . . . . ?
C33_1 C34_1 C39_1 C40A_1 105.1(3) . . . . ?
C37_1 C38_1 C41_1 C42_1 -9.9(4) . . . . ?
C33_1 C38_1 C41_1 C42_1 171.3(3) . . . . ?
C6_1 N3_1 C43_1 C48_1 111.8(2) . . . . ?
C7_1 N3_1 C43_1 C48_1 -81.1(3) . . . . ?
C6_1 N3_1 C43_1 C44_1 -70.0(3) . . . . ?
C7_1 N3_1 C43_1 C44_1 97.1(3) . . . . ?
C48_1 C43_1 C44_1 C45_1 -2.8(3) . . . . ?
N3_1 C43_1 C44_1 C45_1 179.1(2) . . . . ?
C48_1 C43_1 C44_1 C49_1 174.8(2) . . . . ?
N3_1 C43_1 C44_1 C49_1 -3.3(3) . . . . ?
C43_1 C44_1 C45_1 C46_1 0.7(4) . . . . ?
C49_1 C44_1 C45_1 C46_1 -176.9(3) . . . . ?
C44_1 C45_1 C46_1 C47_1 1.0(4) . . . . ?
C45_1 C46_1 C47_1 C48_1 -0.7(4) . . . . ?
C46_1 C47_1 C48_1 C43_1 -1.3(4) . . . . ?
C46_1 C47_1 C48_1 C51_1 177.7(3) . . . . ?
C44_1 C43_1 C48_1 C47_1 3.1(3) . . . . ?
N3_1 C43_1 C48_1 C47_1 -178.8(2) . . . . ?
C44_1 C43_1 C48_1 C51_1 -175.8(2) . . . . ?
N3_1 C43_1 C48_1 C51_1 2.3(3) . . . . ?
C45_1 C44_1 C49_1 C50B_1 38.9(5) . . . . ?
C43_1 C44_1 C49_1 C50B_1 -138.6(4) . . . . ?
C45_1 C44_1 C49_1 C50A_1 80.0(6) . . . . ?
C43_1 C44_1 C49_1 C50A_1 -97.4(5) . . . . ?
C44_1 C49_1 C50A_1 C50B_1 -88.9(7) . . . . ?
C44_1 C49_1 C50B_1 C50A_1 108.6(7) . . . . ?
C47_1 C48_1 C51_1 C52_1 -71.1(3) . . . . ?
C43_1 C48_1 C51_1 C52_1 107.8(3) . . . . ?
C6_1 N4_1 C53_3 C54_31 -88.5(17) . . . . ?
C53_31 N4_1 C53_3 C54_31 159(11) . . . . ?
C8_1 N4_1 C53_3 C54_31 86.7(17) . . . . ?
C6_1 N4_1 C53_3 C54_3 -84.9(4) . . . . ?
C53_31 N4_1 C53_3 C54_3 163(9) . . . . ?
C8_1 N4_1 C53_3 C54_3 90.3(4) . . . . ?
C6_1 N4_1 C53_3 C58_3 102.6(4) . . . . ?
C53_31 N4_1 C53_3 C58_3 -10(9) . . . . ?
C8_1 N4_1 C53_3 C58_3 -82.2(4) . . . . ?
C6_1 N4_1 C53_3 C58_31 99.9(9) . . . . ?
C53_31 N4_1 C53_3 C58_31 -12(8) . . . . ?
C8_1 N4_1 C53_3 C58_31 -85.0(10) . . . . ?
C54_31 C53_3 C54_3 C61_31 174(6) . . . . ?
C58_3 C53_3 C54_3 C61_31 178.6(17) . . . . ?
N4_1 C53_3 C54_3 C61_31 6.0(16) . . . . ?
C58_31 C53_3 C54_3 C61_31 180(2) . . . . ?
C54_31 C53_3 C54_3 C55_3 -4(5) . . . . ?
C58_3 C53_3 C54_3 C55_3 0.0 . . . . ?
N4_1 C53_3 C54_3 C55_3 -172.6(5) . . . . ?
C58_31 C53_3 C54_3 C55_3 1.0(12) . . . . ?
C54_31 C53_3 C54_3 C61_3 175(5) . . . . ?
C58_3 C53_3 C54_3 C61_3 179.5(5) . . . . ?
N4_1 C53_3 C54_3 C61_3 7.0(5) . . . . ?
C58_31 C53_3 C54_3 C61_3 -179.4(14) . . . . ?
C54_31 C53_3 C54_3 C53_31 56(17) . . . . ?
C58_3 C53_3 C54_3 C53_31 61(19) . . . . ?
N4_1 C53_3 C54_3 C53_31 -112(19) . . . . ?
C58_31 C53_3 C54_3 C53_31 62(18) . . . . ?
C54_31 C53_3 C54_3 C55_31 -7(4) . . . . ?
C58_3 C53_3 C54_3 C55_31 -2.2(6) . . . . ?
N4_1 C53_3 C54_3 C55_31 -174.8(9) . . . . ?
C58_31 C53_3 C54_3 C55_31 -1.2(14) . . . . ?
C61_31 C54_3 C55_3 C55_31 175(3) . . . . ?
C53_3 C54_3 C55_3 C55_31 -6.3(18) . . . . ?
C61_3 C54_3 C55_3 C55_31 174(2) . . . . ?
C53_31 C54_3 C55_3 C55_31 -8.2(18) . . . . ?
C61_31 C54_3 C55_3 C54_31 -175(5) . . . . ?
C53_3 C54_3 C55_3 C54_31 4(4) . . . . ?
C61_3 C54_3 C55_3 C54_31 -175(5) . . . . ?
C53_31 C54_3 C55_3 C54_31 2(3) . . . . ?
C55_31 C54_3 C55_3 C54_31 10(3) . . . . ?
C61_31 C54_3 C55_3 C56_3 -178.8(15) . . . . ?
C53_3 C54_3 C55_3 C56_3 0.0 . . . . ?
C61_3 C54_3 C55_3 C56_3 -179.5(5) . . . . ?
C53_31 C54_3 C55_3 C56_3 -1.8(11) . . . . ?
C55_31 C54_3 C55_3 C56_3 6.3(18) . . . . ?
C61_31 C54_3 C55_3 C56_31 177.4(15) . . . . ?
C53_3 C54_3 C55_3 C56_31 -3.8(5) . . . . ?
C61_3 C54_3 C55_3 C56_31 176.6(6) . . . . ?
C53_31 C54_3 C55_3 C56_31 -5.6(12) . . . . ?
C55_31 C54_3 C55_3 C56_31 2.5(15) . . . . ?
C55_31 C55_3 C56_3 C56_31 4(5) . . . . ?
C54_31 C55_3 C56_3 C56_31 -17(2) . . . . ?
C54_3 C55_3 C56_3 C56_31 -16.1(19) . . . . ?
C54_31 C55_3 C56_3 C55_31 -21(5) . . . . ?
C54_3 C55_3 C56_3 C55_31 -20(6) . . . . ?
C56_31 C55_3 C56_3 C55_31 -4(5) . . . . ?
C55_31 C55_3 C56_3 C57_3 20(6) . . . . ?
C54_31 C55_3 C56_3 C57_3 -1.0(11) . . . . ?
C54_3 C55_3 C56_3 C57_3 0.0 . . . . ?
C56_31 C55_3 C56_3 C57_3 16.1(19) . . . . ?
C55_31 C55_3 C56_3 C57_31 17(6) . . . . ?
C54_31 C55_3 C56_3 C57_31 -4.4(12) . . . . ?
C54_3 C55_3 C56_3 C57_31 -3.4(6) . . . . ?
C56_31 C55_3 C56_3 C57_31 12.7(16) . . . . ?
C55_31 C56_3 C57_3 C56_31 -148(4) . . . . ?
C55_3 C56_3 C57_3 C56_31 -152(3) . . . . ?
C57_31 C56_3 C57_3 C56_31 -75(8) . . . . ?
C56_31 C56_3 C57_3 C58_3 152(3) . . . . ?
C55_31 C56_3 C57_3 C58_3 4.4(12) . . . . ?
C55_3 C56_3 C57_3 C58_3 0.0 . . . . ?
C57_31 C56_3 C57_3 C58_3 77(8) . . . . ?
C56_31 C56_3 C57_3 C58_31 151(3) . . . . ?
C55_31 C56_3 C57_3 C58_31 3.5(16) . . . . ?
C55_3 C56_3 C57_3 C58_31 -0.8(10) . . . . ?
C57_31 C56_3 C57_3 C58_31 77(8) . . . . ?
C56_31 C56_3 C57_3 C55_31 148(4) . . . . ?
C55_3 C56_3 C57_3 C55_31 -4.4(12) . . . . ?
C57_31 C56_3 C57_3 C55_31 73(8) . . . . ?
C56_31 C57_3 C58_3 C57_31 -155(3) . . . . ?
C56_3 C57_3 C58_3 C57_31 -168.7(18) . . . . ?
C58_31 C57_3 C58_3 C57_31 7(4) . . . . ?
C55_31 C57_3 C58_3 C57_31 -166.8(19) . . . . ?
C57_31 C57_3 C58_3 C53_31 171(3) . . . . ?
C56_31 C57_3 C58_3 C53_31 16(2) . . . . ?
C56_3 C57_3 C58_3 C53_31 2.4(14) . . . . ?
C58_31 C57_3 C58_3 C53_31 178(6) . . . . ?
C55_31 C57_3 C58_3 C53_31 4.3(13) . . . . ?
C57_31 C57_3 C58_3 C53_3 168.7(18) . . . . ?
C56_31 C57_3 C58_3 C53_3 13.2(15) . . . . ?
C56_3 C57_3 C58_3 C53_3 0.0 . . . . ?
C58_31 C57_3 C58_3 C53_3 176(5) . . . . ?
C55_31 C57_3 C58_3 C53_3 1.9(5) . . . . ?
C57_31 C57_3 C58_3 C59_3 -12.0(16) . . . . ?
C56_31 C57_3 C58_3 C59_3 -167.5(15) . . . . ?
C56_3 C57_3 C58_3 C59_3 179.3(5) . . . . ?
C58_31 C57_3 C58_3 C59_3 -5(5) . . . . ?
C55_31 C57_3 C58_3 C59_3 -178.7(7) . . . . ?
C57_31 C57_3 C58_3 C59_31 -13.6(16) . . . . ?
C56_31 C57_3 C58_3 C59_31 -169.1(17) . . . . ?
C56_3 C57_3 C58_3 C59_31 177.7(9) . . . . ?
C58_31 C57_3 C58_3 C59_31 -7(5) . . . . ?
C55_31 C57_3 C58_3 C59_31 179.6(10) . . . . ?
C54_31 C53_3 C58_3 C57_31 10.0(18) . . . . ?
C54_3 C53_3 C58_3 C57_31 8.9(14) . . . . ?
N4_1 C53_3 C58_3 C57_31 -178.7(16) . . . . ?
C58_31 C53_3 C58_3 C57_31 -168(4) . . . . ?
C54_31 C53_3 C58_3 C53_31 -160(11) . . . . ?
C54_3 C53_3 C58_3 C53_31 -161(11) . . . . ?
N4_1 C53_3 C58_3 C53_31 11(10) . . . . ?
C58_31 C53_3 C58_3 C53_31 22(8) . . . . ?
C54_31 C53_3 C58_3 C57_3 1.1(11) . . . . ?
C54_3 C53_3 C58_3 C57_3 0.0 . . . . ?
N4_1 C53_3 C58_3 C57_3 172.4(5) . . . . ?
C58_31 C53_3 C58_3 C57_3 -177(3) . . . . ?
C54_31 C53_3 C58_3 C59_3 -178.3(13) . . . . ?
C54_3 C53_3 C58_3 C59_3 -179.3(5) . . . . ?
N4_1 C53_3 C58_3 C59_3 -6.9(5) . . . . ?
C58_31 C53_3 C58_3 C59_3 4(3) . . . . ?
C54_31 C53_3 C58_3 C59_31 -177.1(15) . . . . ?
C54_3 C53_3 C58_3 C59_31 -178.1(7) . . . . ?
N4_1 C53_3 C58_3 C59_31 -5.7(7) . . . . ?
C58_31 C53_3 C58_3 C59_31 5(3) . . . . ?
C57_31 C58_3 C59_3 C59_31 -178(5) . . . . ?
C53_31 C58_3 C59_3 C59_31 5(5) . . . . ?
C57_3 C58_3 C59_3 C59_31 -172(5) . . . . ?
C53_3 C58_3 C59_3 C59_31 7(5) . . . . ?
C57_31 C58_3 C59_3 C58_31 165(10) . . . . ?
C53_31 C58_3 C59_3 C58_31 -13(8) . . . . ?
C57_3 C58_3 C59_3 C58_31 170(9) . . . . ?
C53_3 C58_3 C59_3 C58_31 -11(9) . . . . ?
C59_31 C58_3 C59_3 C58_31 -18(9) . . . . ?
C57_31 C58_3 C59_3 C60_3 38.1(9) . . . . ?
C53_31 C58_3 C59_3 C60_3 -139.3(13) . . . . ?
C57_3 C58_3 C59_3 C60_3 43.4(6) . . . . ?
C53_3 C58_3 C59_3 C60_3 -137.2(4) . . . . ?
C59_31 C58_3 C59_3 C60_3 -144(5) . . . . ?
C57_31 C58_3 C59_3 C60_31 43.1(14) . . . . ?
C53_31 C58_3 C59_3 C60_31 -134.2(16) . . . . ?
C57_3 C58_3 C59_3 C60_31 48.5(12) . . . . ?
C53_3 C58_3 C59_3 C60_31 -132.2(10) . . . . ?
C59_31 C58_3 C59_3 C60_31 -139(5) . . . . ?
C53_31 C58_3 C59_3 C57_31 -177.4(18) . . . . ?
C57_3 C58_3 C59_3 C57_31 5.3(7) . . . . ?
C53_3 C58_3 C59_3 C57_31 -175.4(10) . . . . ?
C59_31 C58_3 C59_3 C57_31 178(5) . . . . ?
C59_31 C59_3 C60_3 C60_31 15(3) . . . . ?
C58_31 C59_3 C60_3 C60_31 167.9(16) . . . . ?
C58_3 C59_3 C60_3 C60_31 174.0(12) . . . . ?
C57_31 C59_3 C60_3 C60_31 -164.3(13) . . . . ?
C58_31 C59_3 C60_3 C59_31 153(3) . . . . ?
C58_3 C59_3 C60_3 C59_31 159(3) . . . . ?
C60_31 C59_3 C60_3 C59_31 -15(3) . . . . ?
C57_31 C59_3 C60_3 C59_31 -179(3) . . . . ?
C61_31 C54_3 C61_3 C62_3 -23(15) . . . . ?
C53_3 C54_3 C61_3 C62_3 164.9(5) . . . . ?
C55_3 C54_3 C61_3 C62_3 -15.6(8) . . . . ?
C53_31 C54_3 C61_3 C62_3 166.8(12) . . . . ?
C55_31 C54_3 C61_3 C62_3 -12.5(15) . . . . ?
C61_31 C54_3 C61_3 C62_31 -40(15) . . . . ?
C53_3 C54_3 C61_3 C62_31 148.1(8) . . . . ?
C55_3 C54_3 C61_3 C62_31 -32.3(9) . . . . ?
C53_31 C54_3 C61_3 C62_31 150.0(14) . . . . ?
C55_31 C54_3 C61_3 C62_31 -29.2(15) . . . . ?
C61_31 C54_3 C61_3 C54_31 108(52) . . . . ?
C53_3 C54_3 C61_3 C54_31 -64(49) . . . . ?
C55_3 C54_3 C61_3 C54_31 115(49) . . . . ?
C53_31 C54_3 C61_3 C54_31 -62(49) . . . . ?
C55_31 C54_3 C61_3 C54_31 118(50) . . . . ?
C54_3 C61_3 C62_3 C62_31 -42.9(19) . . . . ?
C54_31 C61_3 C62_3 C62_31 -44(2) . . . . ?
C54_3 C61_3 C62_3 C61_31 5(4) . . . . ?
C62_31 C61_3 C62_3 C61_31 48(4) . . . . ?
C54_31 C61_3 C62_3 C61_31 5(4) . . . . ?
C57_31 C58_3 C53_31 C54_31 6(4) . . . . ?
C57_3 C58_3 C53_31 C54_31 -2.7(15) . . . . ?
C53_3 C58_3 C53_31 C54_31 17(10) . . . . ?
C59_3 C58_3 C53_31 C54_31 -179.9(5) . . . . ?
C59_31 C58_3 C53_31 C54_31 -179.0(7) . . . . ?
C57_31 C58_3 C53_31 C58_31 -170(6) . . . . ?
C57_3 C58_3 C53_31 C58_31 -179(4) . . . . ?
C53_3 C58_3 C53_31 C58_31 -159(8) . . . . ?
C59_3 C58_3 C53_31 C58_31 4(3) . . . . ?
C59_31 C58_3 C53_31 C58_31 5(3) . . . . ?
C57_31 C58_3 C53_31 N4_1 -178.0(17) . . . . ?
C57_3 C58_3 C53_31 N4_1 173.6(12) . . . . ?
C53_3 C58_3 C53_31 N4_1 -166(12) . . . . ?
C59_3 C58_3 C53_31 N4_1 -4(3) . . . . ?
C59_31 C58_3 C53_31 N4_1 -3(3) . . . . ?
C57_31 C58_3 C53_31 C54_3 4(5) . . . . ?
C57_3 C58_3 C53_31 C54_3 -4(2) . . . . ?
C53_3 C58_3 C53_31 C54_3 16(9) . . . . ?
C59_3 C58_3 C53_31 C54_3 178.8(9) . . . . ?
C59_31 C58_3 C53_31 C54_3 179.7(11) . . . . ?
C6_1 N4_1 C53_31 C58_3 95(2) . . . . ?
C53_3 N4_1 C53_31 C58_3 168(11) . . . . ?
C8_1 N4_1 C53_31 C58_3 -81(2) . . . . ?
C6_1 N4_1 C53_31 C54_31 -88.9(11) . . . . ?
C53_3 N4_1 C53_31 C54_31 -16(8) . . . . ?
C8_1 N4_1 C53_31 C54_31 94.4(10) . . . . ?
C6_1 N4_1 C53_31 C58_31 92.9(10) . . . . ?
C53_3 N4_1 C53_31 C58_31 165(10) . . . . ?
C8_1 N4_1 C53_31 C58_31 -83.7(9) . . . . ?
C6_1 N4_1 C53_31 C54_3 -87.0(14) . . . . ?
C53_3 N4_1 C53_31 C54_3 -14(8) . . . . ?
C8_1 N4_1 C53_31 C54_3 96.4(13) . . . . ?
C61_31 C54_3 C53_31 C58_3 -179.8(17) . . . . ?
C53_3 C54_3 C53_31 C58_3 -116(20) . . . . ?
C55_3 C54_3 C53_31 C58_3 4(2) . . . . ?
C61_3 C54_3 C53_31 C58_3 -178.6(10) . . . . ?
C55_31 C54_3 C53_31 C58_3 1(2) . . . . ?
C61_31 C54_3 C53_31 C54_31 174(6) . . . . ?
C53_3 C54_3 C53_31 C54_31 -123(17) . . . . ?
C55_3 C54_3 C53_31 C54_31 -2(4) . . . . ?
C61_3 C54_3 C53_31 C54_31 175(5) . . . . ?
C55_31 C54_3 C53_31 C54_31 -5(4) . . . . ?
C61_31 C54_3 C53_31 C58_31 -177.8(16) . . . . ?
C53_3 C54_3 C53_31 C58_31 -114(20) . . . . ?
C55_3 C54_3 C53_31 C58_31 5.8(19) . . . . ?
C61_3 C54_3 C53_31 C58_31 -176.6(7) . . . . ?
C55_31 C54_3 C53_31 C58_31 2.9(19) . . . . ?
C61_31 C54_3 C53_31 N4_1 2(3) . . . . ?
C53_3 C54_3 C53_31 N4_1 66(18) . . . . ?
C55_3 C54_3 C53_31 N4_1 -174.4(6) . . . . ?
C61_3 C54_3 C53_31 N4_1 3(2) . . . . ?
C55_31 C54_3 C53_31 N4_1 -177.3(9) . . . . ?
C54_3 C53_3 C54_31 C55_3 172(8) . . . . ?
C58_3 C53_3 C54_31 C55_3 -4(4) . . . . ?
N4_1 C53_3 C54_31 C55_3 -174(2) . . . . ?
C58_31 C53_3 C54_31 C55_3 -3(5) . . . . ?
C54_3 C53_3 C54_31 C55_31 171(6) . . . . ?
C58_3 C53_3 C54_31 C55_31 -5.1(16) . . . . ?
N4_1 C53_3 C54_31 C55_31 -175.1(4) . . . . ?
C58_31 C53_3 C54_31 C55_31 -5(3) . . . . ?
C54_3 C53_3 C54_31 C53_31 -147(15) . . . . ?
C58_3 C53_3 C54_31 C53_31 37(18) . . . . ?
N4_1 C53_3 C54_31 C53_31 -133(19) . . . . ?
C58_31 C53_3 C54_31 C53_31 37(17) . . . . ?
C54_3 C53_3 C54_31 C61_31 -4(4) . . . . ?
C58_3 C53_3 C54_31 C61_31 -179.9(12) . . . . ?
N4_1 C53_3 C54_31 C61_31 10(3) . . . . ?
C58_31 C53_3 C54_31 C61_31 -179.3(13) . . . . ?
C54_3 C53_3 C54_31 C61_3 -4(4) . . . . ?
C58_3 C53_3 C54_31 C61_3 -179.6(6) . . . . ?
N4_1 C53_3 C54_31 C61_3 10(2) . . . . ?
C58_31 C53_3 C54_31 C61_3 -179.1(9) . . . . ?
C55_31 C55_3 C54_31 C53_3 -3(5) . . . . ?
C54_3 C55_3 C54_31 C53_3 -173(8) . . . . ?
C56_3 C55_3 C54_31 C53_3 4(4) . . . . ?
C56_31 C55_3 C54_31 C53_3 0(4) . . . . ?
C54_3 C55_3 C54_31 C55_31 -170(3) . . . . ?
C56_3 C55_3 C54_31 C55_31 6.5(15) . . . . ?
C56_31 C55_3 C54_31 C55_31 2.6(14) . . . . ?
C55_31 C55_3 C54_31 C53_31 -6(3) . . . . ?
C54_3 C55_3 C54_31 C53_31 -176(6) . . . . ?
C56_3 C55_3 C54_31 C53_31 0(2) . . . . ?
C56_31 C55_3 C54_31 C53_31 -4(2) . . . . ?
C55_31 C55_3 C54_31 C61_31 173.6(16) . . . . ?
C54_3 C55_3 C54_31 C61_31 4(4) . . . . ?
C56_3 C55_3 C54_31 C61_31 -179.9(10) . . . . ?
C56_31 C55_3 C54_31 C61_31 176.2(12) . . . . ?
C55_31 C55_3 C54_31 C61_3 173.2(13) . . . . ?
C54_3 C55_3 C54_31 C61_3 3(3) . . . . ?
C56_3 C55_3 C54_31 C61_3 179.7(5) . . . . ?
C56_31 C55_3 C54_31 C61_3 175.8(8) . . . . ?
C58_3 C53_31 C54_31 C53_3 -141(19) . . . . ?
C58_31 C53_31 C54_31 C53_3 -139(18) . . . . ?
N4_1 C53_31 C54_31 C53_3 43(17) . . . . ?
C54_3 C53_31 C54_31 C53_3 34(15) . . . . ?
C58_3 C53_31 C54_31 C55_3 1.7(18) . . . . ?
C58_31 C53_31 C54_31 C55_3 3.0(17) . . . . ?
N4_1 C53_31 C54_31 C55_3 -175(2) . . . . ?
C54_3 C53_31 C54_31 C55_3 176(6) . . . . ?
C58_3 C53_31 C54_31 C55_31 -1.3(9) . . . . ?
C58_31 C53_31 C54_31 C55_31 0.0 . . . . ?
N4_1 C53_31 C54_31 C55_31 -178.1(15) . . . . ?
C54_3 C53_31 C54_31 C55_31 173(5) . . . . ?
C58_3 C53_31 C54_31 C61_31 -178.2(19) . . . . ?
C58_31 C53_31 C54_31 C61_31 -176.9(15) . . . . ?
N4_1 C53_31 C54_31 C61_31 5.0(14) . . . . ?
C54_3 C53_31 C54_31 C61_31 -4(4) . . . . ?
C58_3 C53_31 C54_31 C61_3 -177.8(16) . . . . ?
C58_31 C53_31 C54_31 C61_3 -176.5(11) . . . . ?
N4_1 C53_31 C54_31 C61_3 5.4(10) . . . . ?
C54_3 C53_31 C54_31 C61_3 -4(4) . . . . ?
C62_3 C61_3 C54_31 C53_3 163.8(11) . . . . ?
C54_3 C61_3 C54_31 C53_3 114(50) . . . . ?
C62_31 C61_3 C54_31 C53_3 146.8(14) . . . . ?
C62_3 C61_3 C54_31 C55_3 -14.0(16) . . . . ?
C54_3 C61_3 C54_31 C55_3 -64(49) . . . . ?
C62_31 C61_3 C54_31 C55_3 -30.9(15) . . . . ?
C62_3 C61_3 C54_31 C55_31 -10.3(15) . . . . ?
C54_3 C61_3 C54_31 C55_31 -60(49) . . . . ?
C62_31 C61_3 C54_31 C55_31 -27.3(14) . . . . ?
C62_3 C61_3 C54_31 C53_31 165.8(7) . . . . ?
C54_3 C61_3 C54_31 C53_31 116(49) . . . . ?
C62_31 C61_3 C54_31 C53_31 148.8(9) . . . . ?
C62_3 C61_3 C54_31 C61_31 -19(14) . . . . ?
C54_3 C61_3 C54_31 C61_31 -69(51) . . . . ?
C62_31 C61_3 C54_31 C61_31 -36(15) . . . . ?
C54_31 C55_3 C55_31 C56_3 160(5) . . . . ?
C54_3 C55_3 C55_31 C56_3 162(5) . . . . ?
C56_31 C55_3 C55_31 C56_3 10(12) . . . . ?
C54_3 C55_3 C55_31 C54_31 2.5(8) . . . . ?
C56_3 C55_3 C55_31 C54_31 -160(5) . . . . ?
C56_31 C55_3 C55_31 C54_31 -150(16) . . . . ?
C54_31 C55_3 C55_31 C54_3 -2.5(8) . . . . ?
C56_3 C55_3 C55_31 C54_3 -162(5) . . . . ?
C56_31 C55_3 C55_31 C54_3 -153(17) . . . . ?
C54_31 C55_3 C55_31 C57_3 25(7) . . . . ?
C54_3 C55_3 C55_31 C57_3 27(7) . . . . ?
C56_3 C55_3 C55_31 C57_3 -135(11) . . . . ?
C56_31 C55_3 C55_31 C57_3 -126(22) . . . . ?
C56_31 C56_3 C55_31 C55_3 -177(4) . . . . ?
C57_3 C56_3 C55_31 C55_3 -162(5) . . . . ?
C57_31 C56_3 C55_31 C55_3 -165(5) . . . . ?
C56_31 C56_3 C55_31 C54_31 -27(4) . . . . ?
C57_3 C56_3 C55_31 C54_31 -12(2) . . . . ?
C55_3 C56_3 C55_31 C54_31 150(7) . . . . ?
C57_31 C56_3 C55_31 C54_31 -15(2) . . . . ?
C57_3 C56_3 C55_31 C56_31 15.0(19) . . . . ?
C55_3 C56_3 C55_31 C56_31 177(4) . . . . ?
C57_31 C56_3 C55_31 C56_31 11.9(17) . . . . ?
C56_31 C56_3 C55_31 C54_3 -29(5) . . . . ?
C57_3 C56_3 C55_31 C54_3 -14(4) . . . . ?
C55_3 C56_3 C55_31 C54_3 148(9) . . . . ?
C57_31 C56_3 C55_31 C54_3 -17(4) . . . . ?
C56_31 C56_3 C55_31 C57_3 -15.0(19) . . . . ?
C55_3 C56_3 C55_31 C57_3 162(5) . . . . ?
C57_31 C56_3 C55_31 C57_3 -3.0(5) . . . . ?
C53_3 C54_31 C55_31 C55_3 178(3) . . . . ?
C53_31 C54_31 C55_31 C55_3 176(2) . . . . ?
C61_31 C54_31 C55_31 C55_3 -7.6(19) . . . . ?
C61_3 C54_31 C55_31 C55_3 -8.5(16) . . . . ?
C53_3 C54_31 C55_31 C56_3 15(2) . . . . ?
C55_3 C54_31 C55_31 C56_3 -164(4) . . . . ?
C53_31 C54_31 C55_31 C56_3 12.2(17) . . . . ?
C61_31 C54_31 C55_31 C56_3 -171(3) . . . . ?
C61_3 C54_31 C55_31 C56_3 -172(2) . . . . ?
C53_3 C54_31 C55_31 C56_31 2.4(14) . . . . ?
C55_3 C54_31 C55_31 C56_31 -176(2) . . . . ?
C53_31 C54_31 C55_31 C56_31 0.0 . . . . ?
C61_31 C54_31 C55_31 C56_31 176.6(16) . . . . ?
C61_3 C54_31 C55_31 C56_31 175.8(13) . . . . ?
C53_3 C54_31 C55_31 C54_3 -169(7) . . . . ?
C55_3 C54_31 C55_31 C54_3 13(4) . . . . ?
C53_31 C54_31 C55_31 C54_3 -172(5) . . . . ?
C61_31 C54_31 C55_31 C54_3 5(4) . . . . ?
C61_3 C54_31 C55_31 C54_3 4(4) . . . . ?
C53_3 C54_31 C55_31 C57_3 5.8(14) . . . . ?
C55_3 C54_31 C55_31 C57_3 -172(2) . . . . ?
C53_31 C54_31 C55_31 C57_3 3.3(4) . . . . ?
C61_31 C54_31 C55_31 C57_3 179.9(17) . . . . ?
C61_3 C54_31 C55_31 C57_3 179.1(13) . . . . ?
C61_31 C54_3 C55_31 C55_3 -6(3) . . . . ?
C53_3 C54_3 C55_31 C55_3 174.4(16) . . . . ?
C61_3 C54_3 C55_31 C55_3 -8(3) . . . . ?
C53_31 C54_3 C55_31 C55_3 172.8(16) . . . . ?
C61_31 C54_3 C55_31 C56_3 -168(3) . . . . ?
C53_3 C54_3 C55_31 C56_3 13(4) . . . . ?
C55_3 C54_3 C55_31 C56_3 -161(5) . . . . ?
C61_3 C54_3 C55_31 C56_3 -169(2) . . . . ?
C53_31 C54_3 C55_31 C56_3 11(4) . . . . ?
C61_31 C54_3 C55_31 C54_31 -173(7) . . . . ?
C53_3 C54_3 C55_31 C54_31 8(5) . . . . ?
C55_3 C54_3 C55_31 C54_31 -166(4) . . . . ?
C61_3 C54_3 C55_31 C54_31 -174(6) . . . . ?
C53_31 C54_3 C55_31 C54_31 6(4) . . . . ?
C61_31 C54_3 C55_31 C56_31 177.9(17) . . . . ?
C53_3 C54_3 C55_31 C56_31 -1.2(12) . . . . ?
C55_3 C54_3 C55_31 C56_31 -176(3) . . . . ?
C61_3 C54_3 C55_31 C56_31 176.5(6) . . . . ?
C53_31 C54_3 C55_31 C56_31 -2.8(19) . . . . ?
C61_31 C54_3 C55_31 C57_3 -177.9(18) . . . . ?
C53_3 C54_3 C55_31 C57_3 3.0(8) . . . . ?
C55_3 C54_3 C55_31 C57_3 -171(2) . . . . ?
C61_3 C54_3 C55_31 C57_3 -179.3(6) . . . . ?
C53_31 C54_3 C55_31 C57_3 1.4(15) . . . . ?
C57_31 C57_3 C55_31 C55_3 -49(8) . . . . ?
C56_31 C57_3 C55_31 C55_3 165(6) . . . . ?
C56_3 C57_3 C55_31 C55_3 150(8) . . . . ?
C58_3 C57_3 C55_31 C55_3 -26(7) . . . . ?
C58_31 C57_3 C55_31 C55_3 -27(7) . . . . ?
C57_31 C57_3 C55_31 C56_3 161(3) . . . . ?
C56_31 C57_3 C55_31 C56_3 15.0(19) . . . . ?
C58_3 C57_3 C55_31 C56_3 -176.2(11) . . . . ?
C58_31 C57_3 C55_31 C56_3 -177.2(13) . . . . ?
C57_31 C57_3 C55_31 C54_31 -26(3) . . . . ?
C56_31 C57_3 C55_31 C54_31 -172.7(9) . . . . ?
C56_3 C57_3 C55_31 C54_31 172.3(13) . . . . ?
C58_3 C57_3 C55_31 C54_31 -3.9(6) . . . . ?
C58_31 C57_3 C55_31 C54_31 -4.8(6) . . . . ?
C57_31 C57_3 C55_31 C56_31 146(4) . . . . ?
C56_3 C57_3 C55_31 C56_31 -15.0(19) . . . . ?
C58_3 C57_3 C55_31 C56_31 168.9(12) . . . . ?
C58_31 C57_3 C55_31 C56_31 167.9(15) . . . . ?
C57_31 C57_3 C55_31 C54_3 -26(4) . . . . ?
C56_31 C57_3 C55_31 C54_3 -171.9(12) . . . . ?
C56_3 C57_3 C55_31 C54_3 173.2(19) . . . . ?
C58_3 C57_3 C55_31 C54_3 -3.0(8) . . . . ?
C58_31 C57_3 C55_31 C54_3 -4.0(12) . . . . ?
C55_31 C56_3 C56_31 C57_3 39(5) . . . . ?
C55_3 C56_3 C56_31 C57_3 38(4) . . . . ?
C57_31 C56_3 C56_31 C57_3 7.8(11) . . . . ?
C55_31 C56_3 C56_31 C57_31 32(4) . . . . ?
C57_3 C56_3 C56_31 C57_31 -7.8(11) . . . . ?
C55_3 C56_3 C56_31 C57_31 31(4) . . . . ?
C57_3 C56_3 C56_31 C55_31 -39(5) . . . . ?
C55_3 C56_3 C56_31 C55_31 -1.0(12) . . . . ?
C57_31 C56_3 C56_31 C55_31 -32(4) . . . . ?
C55_31 C56_3 C56_31 C55_3 1.0(12) . . . . ?
C57_3 C56_3 C56_31 C55_3 -38(4) . . . . ?
C57_31 C56_3 C56_31 C55_3 -31(4) . . . . ?
C57_31 C57_3 C56_31 C56_3 -156(3) . . . . ?
C58_3 C57_3 C56_31 C56_3 -36(4) . . . . ?
C58_31 C57_3 C56_31 C56_3 -41(4) . . . . ?
C55_31 C57_3 C56_31 C56_3 -20(2) . . . . ?
C56_3 C57_3 C56_31 C57_31 156(3) . . . . ?
C58_3 C57_3 C56_31 C57_31 120(6) . . . . ?
C58_31 C57_3 C56_31 C57_31 115(6) . . . . ?
C55_31 C57_3 C56_31 C57_31 136(4) . . . . ?
C57_31 C57_3 C56_31 C55_31 -136(4) . . . . ?
C56_3 C57_3 C56_31 C55_31 20(2) . . . . ?
C58_3 C57_3 C56_31 C55_31 -16.3(18) . . . . ?
C58_31 C57_3 C56_31 C55_31 -21(3) . . . . ?
C57_31 C57_3 C56_31 C55_3 -138(4) . . . . ?
C56_3 C57_3 C56_31 C55_3 18.3(19) . . . . ?
C58_3 C57_3 C56_31 C55_3 -18(2) . . . . ?
C58_31 C57_3 C56_31 C55_3 -22(3) . . . . ?
C55_31 C57_3 C56_31 C55_3 -1.5(7) . . . . ?
C54_31 C55_31 C56_31 C56_3 161(3) . . . . ?
C54_3 C55_31 C56_31 C56_3 163(3) . . . . ?
C57_3 C55_31 C56_31 C56_3 152(3) . . . . ?
C56_3 C55_31 C56_31 C57_3 -152(3) . . . . ?
C54_31 C55_31 C56_31 C57_3 8.4(10) . . . . ?
C54_3 C55_31 C56_31 C57_3 10.2(15) . . . . ?
C56_3 C55_31 C56_31 C57_31 -161(3) . . . . ?
C54_31 C55_31 C56_31 C57_31 0.0 . . . . ?
C54_3 C55_31 C56_31 C57_31 1.8(12) . . . . ?
C57_3 C55_31 C56_31 C57_31 -8.4(10) . . . . ?
C56_3 C55_31 C56_31 C55_3 -13(15) . . . . ?
C54_31 C55_31 C56_31 C55_3 148(17) . . . . ?
C54_3 C55_31 C56_31 C55_3 150(18) . . . . ?
C57_3 C55_31 C56_31 C55_3 140(17) . . . . ?
C56_31 C57_3 C57_31 C58_3 136(4) . . . . ?
C58_31 C57_3 C57_31 C58_3 -1.4(8) . . . . ?
C55_31 C57_3 C57_31 C58_3 27(4) . . . . ?
C58_3 C57_3 C57_31 C56_31 -136(4) . . . . ?
C58_31 C57_3 C57_31 C56_31 -137(4) . . . . ?
C55_31 C57_3 C57_31 C56_31 -109(7) . . . . ?
C56_31 C57_3 C57_31 C58_31 137(4) . . . . ?
C58_3 C57_3 C57_31 C58_31 1.4(8) . . . . ?
C55_31 C57_3 C57_31 C58_31 28(4) . . . . ?
C56_31 C57_3 C57_31 C59_3 149(3) . . . . ?
C58_3 C57_3 C57_31 C59_3 13.1(17) . . . . ?
C58_31 C57_3 C57_31 C59_3 12(2) . . . . ?
C55_31 C57_3 C57_31 C59_3 40(5) . . . . ?
C56_31 C57_3 C57_31 C56_3 53(7) . . . . ?
C58_3 C57_3 C57_31 C56_3 -83(8) . . . . ?
C58_31 C57_3 C57_31 C56_3 -85(8) . . . . ?
C55_31 C57_3 C57_31 C56_3 -56(7) . . . . ?
C53_31 C58_3 C57_31 C57_3 -15(4) . . . . ?
C53_3 C58_3 C57_31 C57_3 -18(3) . . . . ?
C59_3 C58_3 C57_31 C57_3 169.6(14) . . . . ?
C59_31 C58_3 C57_31 C57_3 169.2(13) . . . . ?
C53_31 C58_3 C57_31 C56_31 -6(4) . . . . ?
C57_3 C58_3 C57_31 C56_31 9.7(12) . . . . ?
C53_3 C58_3 C57_31 C56_31 -7.8(18) . . . . ?
C59_3 C58_3 C57_31 C56_31 179.4(5) . . . . ?
C59_31 C58_3 C57_31 C56_31 179.0(6) . . . . ?
C53_31 C58_3 C57_31 C58_31 170(7) . . . . ?
C57_3 C58_3 C57_31 C58_31 -175(3) . . . . ?
C53_3 C58_3 C57_31 C58_31 167(5) . . . . ?
C59_3 C58_3 C57_31 C58_31 -5(4) . . . . ?
C59_31 C58_3 C57_31 C58_31 -6(3) . . . . ?
C53_31 C58_3 C57_31 C59_3 175(3) . . . . ?
C57_3 C58_3 C57_31 C59_3 -169.6(14) . . . . ?
C53_3 C58_3 C57_31 C59_3 172.8(15) . . . . ?
C59_31 C58_3 C57_31 C59_3 -0.4(8) . . . . ?
C53_31 C58_3 C57_31 C56_3 -9(4) . . . . ?
C57_3 C58_3 C57_31 C56_3 6.8(11) . . . . ?
C53_3 C58_3 C57_31 C56_3 -10.7(17) . . . . ?
C59_3 C58_3 C57_31 C56_3 176.4(5) . . . . ?
C59_31 C58_3 C57_31 C56_3 176.0(6) . . . . ?
C56_3 C56_31 C57_31 C57_3 30(4) . . . . ?
C55_31 C56_31 C57_31 C57_3 47(5) . . . . ?
C55_3 C56_31 C57_31 C57_3 46(5) . . . . ?
C56_3 C56_31 C57_31 C58_3 -16(3) . . . . ?
C57_3 C56_31 C57_31 C58_3 -46(4) . . . . ?
C55_31 C56_31 C57_31 C58_3 1.4(10) . . . . ?
C55_3 C56_31 C57_31 C58_3 0.1(12) . . . . ?
C56_3 C56_31 C57_31 C58_31 -17(2) . . . . ?
C57_3 C56_31 C57_31 C58_31 -47(5) . . . . ?
C55_31 C56_31 C57_31 C58_31 0.0 . . . . ?
C55_3 C56_31 C57_31 C58_31 -1.3(7) . . . . ?
C56_3 C56_31 C57_31 C59_3 -15(3) . . . . ?
C57_3 C56_31 C57_31 C59_3 -45(4) . . . . ?
C55_31 C56_31 C57_31 C59_3 2.5(17) . . . . ?
C55_3 C56_31 C57_31 C59_3 1(2) . . . . ?
C57_3 C56_31 C57_31 C56_3 -30(4) . . . . ?
C55_31 C56_31 C57_31 C56_3 17(2) . . . . ?
C55_3 C56_31 C57_31 C56_3 16.0(19) . . . . ?
C59_31 C59_3 C58_31 C57_31 -178(4) . . . . ?
C58_3 C59_3 C58_31 C57_31 -13(9) . . . . ?
C60_3 C59_3 C58_31 C57_31 42.9(12) . . . . ?
C60_31 C59_3 C58_31 C57_31 54(2) . . . . ?
C59_31 C59_3 C58_31 C53_31 -1(5) . . . . ?
C58_3 C59_3 C58_31 C53_31 164(10) . . . . ?
C60_3 C59_3 C58_31 C53_31 -139.6(10) . . . . ?
C60_31 C59_3 C58_31 C53_31 -128.6(15) . . . . ?
C57_31 C59_3 C58_31 C53_31 177.5(17) . . . . ?
C59_31 C59_3 C58_31 C53_3 2(6) . . . . ?
C58_3 C59_3 C58_31 C53_3 166(12) . . . . ?
C60_3 C59_3 C58_31 C53_3 -137(2) . . . . ?
C60_31 C59_3 C58_31 C53_3 -126(2) . . . . ?
C57_31 C59_3 C58_31 C53_3 180(3) . . . . ?
C58_3 C59_3 C58_31 C59_31 165(8) . . . . ?
C60_3 C59_3 C58_31 C59_31 -139(5) . . . . ?
C60_31 C59_3 C58_31 C59_31 -128(6) . . . . ?
C57_31 C59_3 C58_31 C59_31 178(4) . . . . ?
C59_31 C59_3 C58_31 C57_3 -173(4) . . . . ?
C58_3 C59_3 C58_31 C57_3 -8(8) . . . . ?
C60_3 C59_3 C58_31 C57_3 48.0(19) . . . . ?
C60_31 C59_3 C58_31 C57_3 59(3) . . . . ?
C57_31 C59_3 C58_31 C57_3 5.0(9) . . . . ?
C57_3 C57_31 C58_31 C59_3 167(2) . . . . ?
C58_3 C57_31 C58_31 C59_3 173(5) . . . . ?
C56_31 C57_31 C58_31 C59_3 178.0(13) . . . . ?
C56_3 C57_31 C58_31 C59_3 174.6(13) . . . . ?
C57_3 C57_31 C58_31 C53_31 -10.6(14) . . . . ?
C58_3 C57_31 C58_31 C53_31 -5(4) . . . . ?
C56_31 C57_31 C58_31 C53_31 0.0 . . . . ?
C59_3 C57_31 C58_31 C53_31 -178.0(13) . . . . ?
C56_3 C57_31 C58_31 C53_31 -3.4(5) . . . . ?
C57_3 C57_31 C58_31 C53_3 -12.5(15) . . . . ?
C58_3 C57_31 C58_31 C53_3 -7(3) . . . . ?
C56_31 C57_31 C58_31 C53_3 -1.9(11) . . . . ?
C59_3 C57_31 C58_31 C53_3 -180(2) . . . . ?
C56_3 C57_31 C58_31 C53_3 -5.3(12) . . . . ?
C57_3 C57_31 C58_31 C59_31 167(2) . . . . ?
C58_3 C57_31 C58_31 C59_31 172(4) . . . . ?
C56_31 C57_31 C58_31 C59_31 177.5(12) . . . . ?
C59_3 C57_31 C58_31 C59_31 -0.5(11) . . . . ?
C56_3 C57_31 C58_31 C59_31 174.1(11) . . . . ?
C58_3 C57_31 C58_31 C57_3 5(3) . . . . ?
C56_31 C57_31 C58_31 C57_3 10.6(14) . . . . ?
C59_3 C57_31 C58_31 C57_3 -167(2) . . . . ?
C56_3 C57_31 C58_31 C57_3 7.2(12) . . . . ?
C58_3 C53_31 C58_31 C59_3 -173(5) . . . . ?
C54_31 C53_31 C58_31 C59_3 -177.1(19) . . . . ?
N4_1 C53_31 C58_31 C59_3 1.1(14) . . . . ?
C54_3 C53_31 C58_31 C59_3 -179(2) . . . . ?
C58_3 C53_31 C58_31 C57_31 5(3) . . . . ?
C54_31 C53_31 C58_31 C57_31 0.0 . . . . ?
N4_1 C53_31 C58_31 C57_31 178.2(14) . . . . ?
C54_3 C53_31 C58_31 C57_31 -1.9(13) . . . . ?
C58_3 C53_31 C58_31 C53_3 27(9) . . . . ?
C54_31 C53_31 C58_31 C53_3 22(12) . . . . ?
N4_1 C53_31 C58_31 C53_3 -160(13) . . . . ?
C54_3 C53_31 C58_31 C53_3 20(11) . . . . ?
C58_3 C53_31 C58_31 C59_31 -173(4) . . . . ?
C54_31 C53_31 C58_31 C59_31 -177.3(13) . . . . ?
N4_1 C53_31 C58_31 C59_31 1.0(13) . . . . ?
C54_3 C53_31 C58_31 C59_31 -179.2(19) . . . . ?
C58_3 C53_31 C58_31 C57_3 1(3) . . . . ?
C54_31 C53_31 C58_31 C57_3 -3.7(5) . . . . ?
N4_1 C53_31 C58_31 C57_3 174.6(15) . . . . ?
C54_3 C53_31 C58_31 C57_3 -5.6(13) . . . . ?
C54_31 C53_3 C58_31 C59_3 -175.5(17) . . . . ?
C54_3 C53_3 C58_31 C59_3 -177.0(16) . . . . ?
C58_3 C53_3 C58_31 C59_3 -174(6) . . . . ?
N4_1 C53_3 C58_31 C59_3 -3(3) . . . . ?
C54_31 C53_3 C58_31 C57_31 4(2) . . . . ?
C54_3 C53_3 C58_31 C57_31 2.8(18) . . . . ?
C58_3 C53_3 C58_31 C57_31 6(2) . . . . ?
N4_1 C53_3 C58_31 C57_31 176.9(5) . . . . ?
C54_31 C53_3 C58_31 C53_31 -154(13) . . . . ?
C54_3 C53_3 C58_31 C53_31 -156(13) . . . . ?
C58_3 C53_3 C58_31 C53_31 -152(10) . . . . ?
N4_1 C53_3 C58_31 C53_31 18(11) . . . . ?
C54_31 C53_3 C58_31 C59_31 -175.0(13) . . . . ?
C54_3 C53_3 C58_31 C59_31 -176.5(9) . . . . ?
C58_3 C53_3 C58_31 C59_31 -173(4) . . . . ?
N4_1 C53_3 C58_31 C59_31 -2.3(19) . . . . ?
C54_31 C53_3 C58_31 C57_3 0(2) . . . . ?
C54_3 C53_3 C58_31 C57_3 -1.5(17) . . . . ?
C58_3 C53_3 C58_31 C57_3 2(2) . . . . ?
N4_1 C53_3 C58_31 C57_3 172.7(4) . . . . ?
C57_31 C57_3 C58_31 C59_3 -15(3) . . . . ?
C56_31 C57_3 C58_31 C59_3 -165.7(18) . . . . ?
C56_3 C57_3 C58_31 C59_3 178.0(9) . . . . ?
C58_3 C57_3 C58_31 C59_3 173(6) . . . . ?
C55_31 C57_3 C58_31 C59_3 179.6(14) . . . . ?
C56_31 C57_3 C58_31 C57_31 -151(4) . . . . ?
C56_3 C57_3 C58_31 C57_31 -167(2) . . . . ?
C58_3 C57_3 C58_31 C57_31 -172(4) . . . . ?
C55_31 C57_3 C58_31 C57_31 -165.8(18) . . . . ?
C57_31 C57_3 C58_31 C53_31 170.7(12) . . . . ?
C56_31 C57_3 C58_31 C53_31 20(2) . . . . ?
C56_3 C57_3 C58_31 C53_31 3.3(10) . . . . ?
C58_3 C57_3 C58_31 C53_31 -1(5) . . . . ?
C55_31 C57_3 C58_31 C53_31 4.9(6) . . . . ?
C57_31 C57_3 C58_31 C53_3 168.7(14) . . . . ?
C56_31 C57_3 C58_31 C53_3 18(3) . . . . ?
C56_3 C57_3 C58_31 C53_3 1.3(16) . . . . ?
C58_3 C57_3 C58_31 C53_3 -3(4) . . . . ?
C55_31 C57_3 C58_31 C53_3 2.9(13) . . . . ?
C57_31 C57_3 C58_31 C59_31 -17(3) . . . . ?
C56_31 C57_3 C58_31 C59_31 -168(2) . . . . ?
C56_3 C57_3 C58_31 C59_31 175.7(12) . . . . ?
C58_3 C57_3 C58_31 C59_31 171(6) . . . . ?
C55_31 C57_3 C58_31 C59_31 177.3(15) . . . . ?
C58_3 C59_3 C59_31 C58_31 -2.9(15) . . . . ?
C60_3 C59_3 C59_31 C58_31 145(4) . . . . ?
C60_31 C59_3 C59_31 C58_31 153(3) . . . . ?
C58_31 C59_3 C59_31 C60_31 -153(3) . . . . ?
C58_3 C59_3 C59_31 C60_31 -156(3) . . . . ?
C60_3 C59_3 C59_31 C60_31 -7.6(13) . . . . ?
C58_31 C59_3 C59_31 C60_3 -145(4) . . . . ?
C58_3 C59_3 C59_31 C60_3 -148(4) . . . . ?
C60_31 C59_3 C59_31 C60_3 7.6(13) . . . . ?
C58_31 C59_3 C59_31 C58_3 2.9(15) . . . . ?
C60_3 C59_3 C59_31 C58_3 148(4) . . . . ?
C60_31 C59_3 C59_31 C58_3 156(3) . . . . ?
C57_31 C58_31 C59_31 C59_3 2(5) . . . . ?
C53_31 C58_31 C59_31 C59_3 180(4) . . . . ?
C53_3 C58_31 C59_31 C59_3 -179(5) . . . . ?
C57_3 C58_31 C59_31 C59_3 9(5) . . . . ?
C59_3 C58_31 C59_31 C60_31 32(4) . . . . ?
C57_31 C58_31 C59_31 C60_31 34.2(16) . . . . ?
C53_31 C58_31 C59_31 C60_31 -148.4(10) . . . . ?
C53_3 C58_31 C59_31 C60_31 -146.6(15) . . . . ?
C57_3 C58_31 C59_31 C60_31 41(2) . . . . ?
C59_3 C58_31 C59_31 C60_3 32(4) . . . . ?
C57_31 C58_31 C59_31 C60_3 33.7(11) . . . . ?
C53_31 C58_31 C59_31 C60_3 -148.9(8) . . . . ?
C53_3 C58_31 C59_31 C60_3 -147.0(15) . . . . ?
C57_3 C58_31 C59_31 C60_3 40.1(18) . . . . ?
C59_3 C58_31 C59_31 C58_3 -30(15) . . . . ?
C57_31 C58_31 C59_31 C58_3 -28(15) . . . . ?
C53_31 C58_31 C59_31 C58_3 150(16) . . . . ?
C53_3 C58_31 C59_31 C58_3 151(17) . . . . ?
C57_3 C58_31 C59_31 C58_3 -21(14) . . . . ?
C60_31 C60_3 C59_31 C59_3 -164(3) . . . . ?
C60_31 C60_3 C59_31 C58_31 179.2(14) . . . . ?
C59_3 C60_3 C59_31 C58_31 -16(2) . . . . ?
C59_3 C60_3 C59_31 C60_31 164(3) . . . . ?
C60_31 C60_3 C59_31 C58_3 -178.5(12) . . . . ?
C59_3 C60_3 C59_31 C58_3 -14(2) . . . . ?
C59_3 C60_3 C60_31 C59_31 -4.9(8) . . . . ?
C59_31 C60_3 C60_31 C59_3 4.9(8) . . . . ?
C59_3 C59_31 C60_31 C60_3 14(3) . . . . ?
C58_31 C59_31 C60_31 C60_3 -1.0(16) . . . . ?
C58_3 C59_31 C60_31 C60_3 1.8(14) . . . . ?
C58_31 C59_31 C60_31 C59_3 -15.2(19) . . . . ?
C60_3 C59_31 C60_31 C59_3 -14(3) . . . . ?
C58_3 C59_31 C60_31 C59_3 -12.5(18) . . . . ?
C59_31 C59_3 C60_31 C60_3 -164(3) . . . . ?
C58_31 C59_3 C60_31 C60_3 -20(2) . . . . ?
C58_3 C59_3 C60_31 C60_3 -9.4(18) . . . . ?
C57_31 C59_3 C60_31 C60_3 17.2(14) . . . . ?
C58_31 C59_3 C60_31 C59_31 144(4) . . . . ?
C58_3 C59_3 C60_31 C59_31 155(3) . . . . ?
C60_3 C59_3 C60_31 C59_31 164(3) . . . . ?
C57_31 C59_3 C60_31 C59_31 -179(3) . . . . ?
C53_3 C54_3 C61_31 C54_31 -126(43) . . . . ?
C55_3 C54_3 C61_31 C54_31 52(43) . . . . ?
C61_3 C54_3 C61_31 C54_31 -134(40) . . . . ?
C53_31 C54_3 C61_31 C54_31 -124(44) . . . . ?
C55_31 C54_3 C61_31 C54_31 55(42) . . . . ?
C53_3 C54_3 C61_31 C62_31 144.2(11) . . . . ?
C55_3 C54_3 C61_31 C62_31 -37(2) . . . . ?
C61_3 C54_3 C61_31 C62_31 136(16) . . . . ?
C53_31 C54_3 C61_31 C62_31 146.2(16) . . . . ?
C55_31 C54_3 C61_31 C62_31 -35(3) . . . . ?
C53_3 C54_3 C61_31 C62_3 161.0(17) . . . . ?
C55_3 C54_3 C61_31 C62_3 -20(3) . . . . ?
C61_3 C54_3 C61_31 C62_3 153(17) . . . . ?
C53_31 C54_3 C61_31 C62_3 163.0(18) . . . . ?
C55_31 C54_3 C61_31 C62_3 -18(4) . . . . ?
C53_3 C54_31 C61_31 C54_3 52(42) . . . . ?
C55_3 C54_31 C61_31 C54_3 -126(44) . . . . ?
C55_31 C54_31 C61_31 C54_3 -123(43) . . . . ?
C53_31 C54_31 C61_31 C54_3 54(43) . . . . ?
C61_3 C54_31 C61_31 C54_3 49(43) . . . . ?
C53_3 C54_31 C61_31 C62_31 143.0(18) . . . . ?
C55_3 C54_31 C61_31 C62_31 -35(2) . . . . ?
C55_31 C54_31 C61_31 C62_31 -32(2) . . . . ?
C53_31 C54_31 C61_31 C62_31 145.1(13) . . . . ?
C61_3 C54_31 C61_31 C62_31 140(16) . . . . ?
C53_3 C54_31 C61_31 C62_3 160(2) . . . . ?
C55_3 C54_31 C61_31 C62_3 -17(3) . . . . ?
C55_31 C54_31 C61_31 C62_3 -14(3) . . . . ?
C53_31 C54_31 C61_31 C62_3 162.6(18) . . . . ?
C61_3 C54_31 C61_31 C62_3 157(17) . . . . ?
C62_31 C62_3 C61_31 C54_3 -40(3) . . . . ?
C61_3 C62_3 C61_31 C54_3 -170(7) . . . . ?
C62_31 C62_3 C61_31 C54_31 -42(3) . . . . ?
C61_3 C62_3 C61_31 C54_31 -172(6) . . . . ?
C61_3 C62_3 C61_31 C62_31 -130(4) . . . . ?
C61_31 C62_3 C62_31 C61_3 -11.8(9) . . . . ?
C61_3 C62_3 C62_31 C61_31 11.8(9) . . . . ?
C54_3 C61_3 C62_31 C62_3 142.2(17) . . . . ?
C54_31 C61_3 C62_31 C62_3 141.7(17) . . . . ?
C62_3 C61_3 C62_31 C61_31 -133(4) . . . . ?
C54_3 C61_3 C62_31 C61_31 9(4) . . . . ?
C54_31 C61_3 C62_31 C61_31 8(3) . . . . ?
C54_3 C61_31 C62_31 C62_3 151(2) . . . . ?
C54_31 C61_31 C62_31 C62_3 149(2) . . . . ?
C54_3 C61_31 C62_31 C61_3 -166(5) . . . . ?
C54_31 C61_31 C62_31 C61_3 -168(5) . . . . ?
C62_3 C61_31 C62_31 C61_3 43(4) . . . . ?
N1_2 B1_2 C1_2 B2_2 136.87(18) . . . . ?
C3_2 B1_2 C1_2 B2_2 15.45(19) . . . . ?
C9_2 B1_2 C1_2 B2_2 -94.33(19) . . . . ?
C3_2 B1_2 N1_2 C23_2 136.63(19) . . . . ?
C9_2 B1_2 N1_2 C23_2 -107.3(2) . . . . ?
C1_2 B1_2 N1_2 C23_2 19.3(3) . . . . ?
C3_2 B1_2 N1_2 C5_2 -28.5(2) . . . . ?
C9_2 B1_2 N1_2 C5_2 87.6(2) . . . . ?
C1_2 B1_2 N1_2 C5_2 -145.8(2) . . . . ?
B1_2 C1_2 B2_2 C2_2 -12.2(2) . . . . ?
B1_2 C1_2 B2_2 C6_2 166.39(18) . . . . ?
C1_2 B2_2 C2_2 C3_2 2.6(2) . . . . ?
C6_2 B2_2 C2_2 C3_2 -175.8(2) . . . . ?
C1_2 B2_2 C2_2 C17_2 179.8(2) . . . . ?
C6_2 B2_2 C2_2 C17_2 1.4(4) . . . . ?
C33_2 N2_2 C3_2 C2_2 -1.5(4) . . . . ?
C4_2 N2_2 C3_2 C2_2 179.3(2) . . . . ?
C33_2 N2_2 C3_2 B1_2 178.41(19) . . . . ?
C4_2 N2_2 C3_2 B1_2 -0.8(3) . . . . ?
B2_2 C2_2 C3_2 N2_2 -171.2(2) . . . . ?
C17_2 C2_2 C3_2 N2_2 11.3(4) . . . . ?
B2_2 C2_2 C3_2 B1_2 8.9(2) . . . . ?
C17_2 C2_2 C3_2 B1_2 -168.6(2) . . . . ?
N1_2 B1_2 C3_2 N2_2 38.2(2) . . . . ?
C9_2 B1_2 C3_2 N2_2 -83.2(2) . . . . ?
C1_2 B1_2 C3_2 N2_2 163.81(17) . . . . ?
N1_2 B1_2 C3_2 C2_2 -141.91(17) . . . . ?
C9_2 B1_2 C3_2 C2_2 96.69(19) . . . . ?
C1_2 B1_2 C3_2 C2_2 -16.3(2) . . . . ?
C3_2 N2_2 C4_2 C5_2 -47.5(3) . . . . ?
C33_2 N2_2 C4_2 C5_2 133.2(2) . . . . ?
C23_2 N1_2 C5_2 C4_2 178.09(18) . . . . ?
B1_2 N1_2 C5_2 C4_2 -15.5(3) . . . . ?
N2_2 C4_2 C5_2 N1_2 56.1(3) . . . . ?
C53_2 N4_2 C6_2 N3_2 -170.1(2) . . . . ?
C8_2 N4_2 C6_2 N3_2 -3.0(3) . . . . ?
C53_2 N4_2 C6_2 B2_2 3.3(3) . . . . ?
C8_2 N4_2 C6_2 B2_2 170.5(2) . . . . ?
C43_2 N3_2 C6_2 N4_2 176.8(2) . . . . ?
C7_2 N3_2 C6_2 N4_2 -4.8(3) . . . . ?
C43_2 N3_2 C6_2 B2_2 3.5(4) . . . . ?
C7_2 N3_2 C6_2 B2_2 -178.1(2) . . . . ?
C2_2 B2_2 C6_2 N4_2 63.6(3) . . . . ?
C1_2 B2_2 C6_2 N4_2 -114.8(2) . . . . ?
C2_2 B2_2 C6_2 N3_2 -124.0(3) . . . . ?
C1_2 B2_2 C6_2 N3_2 57.6(3) . . . . ?
C6_2 N3_2 C7_2 C8_2 10.0(3) . . . . ?
C43_2 N3_2 C7_2 C8_2 -171.4(2) . . . . ?
C6_2 N4_2 C8_2 C7_2 9.0(3) . . . . ?
C53_2 N4_2 C8_2 C7_2 176.6(2) . . . . ?
N3_2 C7_2 C8_2 N4_2 -10.7(3) . . . . ?
C16_2 C11_2 C12_2 C13_2 -1.2(4) . . . . ?
C10_2 C11_2 C12_2 C13_2 176.5(3) . . . . ?
C11_2 C12_2 C13_2 C14_2 -0.2(5) . . . . ?
C12_2 C13_2 C14_2 C15_2 1.1(5) . . . . ?
C13_2 C14_2 C15_2 C16_2 -0.4(5) . . . . ?
C12_2 C11_2 C16_2 C15_2 2.0(4) . . . . ?
C10_2 C11_2 C16_2 C15_2 -175.7(2) . . . . ?
C14_2 C15_2 C16_2 C11_2 -1.2(4) . . . . ?
C3_2 C2_2 C17_2 C22_2 63.3(3) . . . . ?
B2_2 C2_2 C17_2 C22_2 -113.5(3) . . . . ?
C3_2 C2_2 C17_2 C18_2 -113.7(3) . . . . ?
B2_2 C2_2 C17_2 C18_2 69.5(3) . . . . ?
C22_2 C17_2 C18_2 C19_2 -2.1(4) . . . . ?
C2_2 C17_2 C18_2 C19_2 175.0(2) . . . . ?
C17_2 C18_2 C19_2 C20_2 0.0(5) . . . . ?
C18_2 C19_2 C20_2 C21_2 1.7(5) . . . . ?
C19_2 C20_2 C21_2 C22_2 -1.3(5) . . . . ?
C18_2 C17_2 C22_2 C21_2 2.5(4) . . . . ?
C2_2 C17_2 C22_2 C21_2 -174.7(2) . . . . ?
C20_2 C21_2 C22_2 C17_2 -0.9(4) . . . . ?
C5_2 N1_2 C23_2 C28_2 82.7(2) . . . . ?
B1_2 N1_2 C23_2 C28_2 -82.8(3) . . . . ?
C5_2 N1_2 C23_2 C24_2 -95.8(2) . . . . ?
B1_2 N1_2 C23_2 C24_2 98.7(2) . . . . ?
C28_2 C23_2 C24_2 C25_2 -0.4(3) . . . . ?
N1_2 C23_2 C24_2 C25_2 178.1(2) . . . . ?
C28_2 C23_2 C24_2 C29_2 177.3(2) . . . . ?
N1_2 C23_2 C24_2 C29_2 -4.3(3) . . . . ?
C23_2 C24_2 C25_2 C26_2 0.8(4) . . . . ?
C29_2 C24_2 C25_2 C26_2 -176.9(3) . . . . ?
C24_2 C25_2 C26_2 C27_2 -0.4(4) . . . . ?
C25_2 C26_2 C27_2 C28_2 -0.4(4) . . . . ?
C26_2 C27_2 C28_2 C23_2 0.8(4) . . . . ?
C26_2 C27_2 C28_2 C31_2 -178.8(2) . . . . ?
C24_2 C23_2 C28_2 C27_2 -0.3(3) . . . . ?
N1_2 C23_2 C28_2 C27_2 -178.77(19) . . . . ?
C24_2 C23_2 C28_2 C31_2 179.2(2) . . . . ?
N1_2 C23_2 C28_2 C31_2 0.8(3) . . . . ?
C25_2 C24_2 C29_2 C30_2 73.5(3) . . . . ?
C23_2 C24_2 C29_2 C30_2 -104.2(3) . . . . ?
C27_2 C28_2 C31_2 C32_2 65.2(3) . . . . ?
C23_2 C28_2 C31_2 C32_2 -114.4(3) . . . . ?
C3_2 N2_2 C33_2 C34_2 77.2(3) . . . . ?
C4_2 N2_2 C33_2 C34_2 -103.7(2) . . . . ?
C3_2 N2_2 C33_2 C38_2 -106.1(3) . . . . ?
C4_2 N2_2 C33_2 C38_2 73.1(3) . . . . ?
C38_2 C33_2 C34_2 C35_2 0.7(3) . . . . ?
N2_2 C33_2 C34_2 C35_2 177.4(2) . . . . ?
C38_2 C33_2 C34_2 C41_41 177.0(18) . . . . ?
N2_2 C33_2 C34_2 C41_41 -6.4(19) . . . . ?
C38_2 C33_2 C34_2 C41_4 -177.4(3) . . . . ?
N2_2 C33_2 C34_2 C41_4 -0.7(4) . . . . ?
C33_2 C34_2 C35_2 C36_2 -1.3(4) . . . . ?
C41_41 C34_2 C35_2 C36_2 -177.5(18) . . . . ?
C41_4 C34_2 C35_2 C36_2 176.8(4) . . . . ?
C34_2 C35_2 C36_2 C37_2 1.0(5) . . . . ?
C35_2 C36_2 C37_2 C38_2 -0.1(5) . . . . ?
C36_2 C37_2 C38_2 C33_2 -0.5(4) . . . . ?
C36_2 C37_2 C38_2 C39_2 178.6(3) . . . . ?
C34_2 C33_2 C38_2 C37_2 0.2(3) . . . . ?
N2_2 C33_2 C38_2 C37_2 -176.5(2) . . . . ?
C34_2 C33_2 C38_2 C39_2 -178.9(2) . . . . ?
N2_2 C33_2 C38_2 C39_2 4.4(3) . . . . ?
C37_2 C38_2 C39_2 C40B_2 -25.0(7) . . . . ?
C33_2 C38_2 C39_2 C40B_2 154.0(7) . . . . ?
C37_2 C38_2 C39_2 C40A_2 71.7(4) . . . . ?
C33_2 C38_2 C39_2 C40A_2 -109.3(3) . . . . ?
C38_2 C39_2 C40A_2 C40B_2 -114.4(6) . . . . ?
C38_2 C39_2 C40B_2 C40A_2 114.2(5) . . . . ?
C35_2 C34_2 C41_4 C42_41 -53.2(15) . . . . ?
C33_2 C34_2 C41_4 C42_41 124.8(14) . . . . ?
C41_41 C34_2 C41_4 C42_41 -140(25) . . . . ?
C35_2 C34_2 C41_4 C42_4 9.1(6) . . . . ?
C33_2 C34_2 C41_4 C42_4 -172.9(3) . . . . ?
C41_41 C34_2 C41_4 C42_4 -77(25) . . . . ?
C34_2 C41_4 C42_4 C42_41 -104.6(14) . . . . ?
C42_41 C41_4 C42_4 C41_41 -174(13) . . . . ?
C34_2 C41_4 C42_4 C41_41 82(13) . . . . ?
C41_4 C42_4 C41_41 C42_41 6(13) . . . . ?
C42_41 C42_4 C41_41 C34_2 -96(3) . . . . ?
C41_4 C42_4 C41_41 C34_2 -90(11) . . . . ?
C35_2 C34_2 C41_41 C42_4 -2(4) . . . . ?
C33_2 C34_2 C41_41 C42_4 -178.1(17) . . . . ?
C41_4 C34_2 C41_41 C42_4 95(24) . . . . ?
C35_2 C34_2 C41_41 C42_41 -61(4) . . . . ?
C33_2 C34_2 C41_41 C42_41 123(3) . . . . ?
C41_4 C34_2 C41_41 C42_41 36(22) . . . . ?
C41_41 C42_4 C42_41 C41_4 0.6(11) . . . . ?
C41_4 C42_4 C42_41 C41_41 -0.6(11) . . . . ?
C34_2 C41_4 C42_41 C42_4 106.0(9) . . . . ?
C42_4 C41_4 C42_41 C41_41 9(22) . . . . ?
C34_2 C41_4 C42_41 C41_41 115(22) . . . . ?
C34_2 C41_41 C42_41 C42_4 110(4) . . . . ?
C42_4 C41_41 C42_41 C41_4 -171(22) . . . . ?
C34_2 C41_41 C42_41 C41_4 -61(19) . . . . ?
C6_2 N3_2 C43_2 C48_2 85.7(3) . . . . ?
C7_2 N3_2 C43_2 C48_2 -92.6(3) . . . . ?
C6_2 N3_2 C43_2 C44_2 -99.8(3) . . . . ?
C7_2 N3_2 C43_2 C44_2 81.9(3) . . . . ?
C48_2 C43_2 C44_2 C45_2 1.6(3) . . . . ?
N3_2 C43_2 C44_2 C45_2 -172.8(2) . . . . ?
C48_2 C43_2 C44_2 C49_2 -179.3(2) . . . . ?
N3_2 C43_2 C44_2 C49_2 6.3(3) . . . . ?
C43_2 C44_2 C45_2 C46_2 0.0(4) . . . . ?
C49_2 C44_2 C45_2 C46_2 -179.1(3) . . . . ?
C44_2 C45_2 C46_2 C47_2 -1.5(5) . . . . ?
C45_2 C46_2 C47_2 C48_2 1.3(5) . . . . ?
C44_2 C43_2 C48_2 C47_2 -1.8(3) . . . . ?
N3_2 C43_2 C48_2 C47_2 172.5(2) . . . . ?
C44_2 C43_2 C48_2 C51_2 178.7(2) . . . . ?
N3_2 C43_2 C48_2 C51_2 -6.9(3) . . . . ?
C46_2 C47_2 C48_2 C43_2 0.3(4) . . . . ?
C46_2 C47_2 C48_2 C51_2 179.8(3) . . . . ?
C45_2 C44_2 C49_2 C50_2 -43.0(4) . . . . ?
C43_2 C44_2 C49_2 C50_2 137.9(3) . . . . ?
C43_2 C48_2 C51_2 C52A_2 -166.4(3) . . . . ?
C47_2 C48_2 C51_2 C52A_2 14.2(4) . . . . ?
C43_2 C48_2 C51_2 C52B_2 -136.3(6) . . . . ?
C47_2 C48_2 C51_2 C52B_2 44.3(6) . . . . ?
C48_2 C51_2 C52A_2 C52B_2 76.4(12) . . . . ?
C48_2 C51_2 C52B_2 C52A_2 -115.9(11) . . . . ?
C6_2 N4_2 C53_2 C54_2 -108.3(2) . . . . ?
C8_2 N4_2 C53_2 C54_2 85.8(3) . . . . ?
C6_2 N4_2 C53_2 C58_2 72.8(3) . . . . ?
C8_2 N4_2 C53_2 C58_2 -93.1(3) . . . . ?
C58_2 C53_2 C54_2 C55_2 -3.5(3) . . . . ?
N4_2 C53_2 C54_2 C55_2 177.60(19) . . . . ?
C58_2 C53_2 C54_2 C61_2 174.8(2) . . . . ?
N4_2 C53_2 C54_2 C61_2 -4.1(3) . . . . ?
C53_2 C54_2 C55_2 C56_2 0.6(4) . . . . ?
C61_2 C54_2 C55_2 C56_2 -177.8(2) . . . . ?
C54_2 C55_2 C56_2 C57_2 2.5(4) . . . . ?
C55_2 C56_2 C57_2 C58_2 -2.7(4) . . . . ?
C56_2 C57_2 C58_2 C53_2 -0.2(4) . . . . ?
C56_2 C57_2 C58_2 C59_2 178.0(2) . . . . ?
C54_2 C53_2 C58_2 C57_2 3.3(3) . . . . ?
N4_2 C53_2 C58_2 C57_2 -177.79(19) . . . . ?
C54_2 C53_2 C58_2 C59_2 -174.7(2) . . . . ?
N4_2 C53_2 C58_2 C59_2 4.2(3) . . . . ?
C57_2 C58_2 C59_2 C60B_2 -41.3(9) . . . . ?
C53_2 C58_2 C59_2 C60B_2 136.7(9) . . . . ?
C57_2 C58_2 C59_2 C60A_2 -73.6(4) . . . . ?
C53_2 C58_2 C59_2 C60A_2 104.5(4) . . . . ?
C58_2 C59_2 C60A_2 C60B_2 87.4(13) . . . . ?
C58_2 C59_2 C60B_2 C60A_2 -104.9(12) . . . . ?
C55_2 C54_2 C61_2 C62_2 73.1(3) . . . . ?
C53_2 C54_2 C61_2 C62_2 -105.2(3) . . . . ?

_refine_diff_density_max         0.279
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.039



_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_ToBr035_a
_database_code_depnum_ccdc_archive 'CCDC 1907163'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2019-05-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT220_ToBr035_a           
;
PROBLEM: Non-Solvent  Resd 2  C   Ueq(max)/Ueq(min) Range        3.4 Ratio
RESPONSE: Possible disorder that was not solved
;
_vrf_PLAT911_ToBr035_a           
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          4 Report
RESPONSE: Reflection likely affected by beamstop
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H70 B2 Fe N4, C6 H6'
_chemical_formula_sum            'C64 H76 B2 Fe N4'
_chemical_formula_weight         978.76

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'
B B 0.0013 0.0007 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   39.5261(17)
_cell_length_b                   12.8542(6)
_cell_length_c                   22.1018(9)
_cell_angle_alpha                90
_cell_angle_beta                 105.9140(10)
_cell_angle_gamma                90
_cell_volume                     10799.0(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9833
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      25.60


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_F_000             4192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.144
_exptl_absorpt_coefficient_mu    0.323
_shelx_estimated_absorpt_T_min   0.915
_shelx_estimated_absorpt_T_max   0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6718
_exptl_absorpt_correction_T_max  0.7454
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 1.00 0.00 0.1050
-1.00 1.00 1.00 0.1460
0.00 -1.00 1.00 0.0990
0.00 -1.00 0.00 0.0760
0.00 1.00 0.00 0.0990
-1.00 -1.00 1.00 0.1130
-1.00 -1.00 -1.00 0.1140
1.00 1.00 1.00 0.1280
0.00 0.00 -1.00 0.1490
0.00 0.00 1.00 0.1250
1.00 0.00 -1.00 0.1200
-1.00 0.00 1.00 0.1280
-1.00 0.00 0.00 0.0720
-1.00 0.00 -1.00 0.1480
1.00 0.00 0.00 0.0590

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            171281
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_av_R_equivalents  0.0943
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.843
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             21255
_reflns_number_gt                14355
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.

The asymmetric unit contains two distinct molecules of the title compound (RESI 1 and 2) and two benzene molecules.

RESI 1 presents a twofold disorder in one ethyl substituent, C27 C28 (RESI 3 and 31) modelled in a 61:39 ratio and with ADP SIMU 0.01 restraints.

RESI 2 also presents a twofold disorder in one ethyl substituent, C21 C22 (RESI 4 and 41) modelled in a 82:18 ratio and with ADP SIMU 0.01 restraints.

The benzene molecule C70 > C75 was modelled with an idealized ring using AFIX 66/65. 



;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0264P)²+16.9800P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21255
_refine_ls_number_parameters     1323
_refine_ls_number_restraints     996
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0573
_refine_ls_wR_factor_ref         0.1302
_refine_ls_wR_factor_gt          0.1075
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_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
Fe1_1 Fe 0.15751(2) 0.71184(3) 0.42359(2) 0.02387(10) Uani 1 1 d . . . . .
N1_1 N 0.11310(6) 0.33204(18) 0.24317(11) 0.0235(5) Uani 1 1 d . U . . .
N2_1 N 0.07466(6) 0.45379(18) 0.25625(11) 0.0222(5) Uani 1 1 d . U . . .
N3_1 N 0.08841(6) 0.37443(18) 0.51102(11) 0.0243(5) Uani 1 1 d . U . . .
N4_1 N 0.14044(6) 0.30943(19) 0.55448(11) 0.0261(5) Uani 1 1 d . U . . .
C1_1 C 0.14723(7) 0.3075(2) 0.39828(13) 0.0253(6) Uani 1 1 d . U . . .
H1A_1 H 0.1366 0.2372 0.3913 0.030 Uiso 1 1 calc R U . . .
H1AB_1 H 0.1729 0.3077 0.4038 0.030 Uiso 1 1 calc R U . . .
C2_1 C 0.12926(7) 0.4809(2) 0.40657(13) 0.0222(6) Uani 1 1 d . U . . .
C3_1 C 0.10381(7) 0.3898(2) 0.28366(13) 0.0225(6) Uani 1 1 d . U . . .
C4_1 C 0.05474(7) 0.5026(2) 0.29095(14) 0.0242(6) Uani 1 1 d . U . . .
H4_1 H 0.0612 0.4902 0.3350 0.029 Uiso 1 1 calc R U . . .
C5_1 C 0.02766(7) 0.5648(2) 0.26806(15) 0.0287(7) Uani 1 1 d . U . . .
H5A_1 H 0.0203 0.5795 0.2243 0.034 Uiso 1 1 calc R U . . .
H5B_1 H 0.0155 0.5949 0.2954 0.034 Uiso 1 1 calc R U . . .
C6_1 C 0.12004(7) 0.3536(2) 0.50277(13) 0.0232(6) Uani 1 1 d . U . . .
C7_1 C 0.08563(8) 0.3364(3) 0.57280(14) 0.0304(7) Uani 1 1 d . U . . .
H7A_1 H 0.0697 0.2758 0.5678 0.037 Uiso 1 1 calc R U . . .
H7AB_1 H 0.0771 0.3919 0.5960 0.037 Uiso 1 1 calc R U . . .
C8_1 C 0.12342(8) 0.3059(2) 0.60616(14) 0.0300(7) Uani 1 1 d . U . . .
H8A_1 H 0.1344 0.3561 0.6398 0.036 Uiso 1 1 calc R U . . .
H8AB_1 H 0.1246 0.2352 0.6244 0.036 Uiso 1 1 calc R U . . .
C9_1 C 0.12244(7) 0.5893(2) 0.41782(13) 0.0234(6) Uani 1 1 d . U . . .
C10_1 C 0.10832(7) 0.6694(2) 0.37270(14) 0.0261(6) Uani 1 1 d . U . . .
H10_1 H 0.1008 0.6601 0.3284 0.031 Uiso 1 1 calc R U . . .
C11_1 C 0.10727(7) 0.7646(2) 0.40464(15) 0.0285(7) Uani 1 1 d . U . . .
H11_1 H 0.0988 0.8292 0.3855 0.034 Uiso 1 1 calc R U . . .
C12_1 C 0.12114(7) 0.7463(2) 0.47017(15) 0.0282(7) Uani 1 1 d . U . . .
H12_1 H 0.1235 0.7964 0.5027 0.034 Uiso 1 1 calc R U . . .
C13_1 C 0.13090(7) 0.6392(2) 0.47837(14) 0.0257(6) Uani 1 1 d . U . . .
H13_1 H 0.1413 0.6063 0.5175 0.031 Uiso 1 1 calc R U . . .
C14_1 C 0.20999(7) 0.6926(2) 0.46531(15) 0.0314(7) Uani 1 1 d . U . . .
H14_1 H 0.2202 0.6565 0.5035 0.038 Uiso 1 1 calc R U . . .
C15_1 C 0.20061(8) 0.6488(3) 0.40435(15) 0.0324(7) Uani 1 1 d . U . . .
H15_1 H 0.2034 0.5779 0.3945 0.039 Uiso 1 1 calc R U . . .
C16_1 C 0.18634(8) 0.7280(3) 0.36058(15) 0.0347(7) Uani 1 1 d . U . . .
H16_1 H 0.1779 0.7197 0.3163 0.042 Uiso 1 1 calc R U . . .
C17_1 C 0.18680(8) 0.8226(3) 0.39450(15) 0.0336(7) Uani 1 1 d . U . . .
H17_1 H 0.1787 0.8885 0.3769 0.040 Uiso 1 1 calc R U . . .
C18_1 C 0.20151(7) 0.8005(2) 0.45941(15) 0.0319(7) Uani 1 1 d . U . . .
H18_1 H 0.2051 0.8491 0.4929 0.038 Uiso 1 1 calc R U . . .
C19_1 C 0.14168(7) 0.2623(2) 0.25668(13) 0.0254(6) Uani 1 1 d . U . . .
C20_1 C 0.17273(8) 0.2923(2) 0.24235(14) 0.0290(7) Uani 1 1 d . U . . .
C21_1 C 0.17798(8) 0.4028(2) 0.22310(15) 0.0348(7) Uani 1 1 d . U . . .
H21A_1 H 0.1552 0.4305 0.1972 0.042 Uiso 1 1 calc R U . . .
H21B_1 H 0.1947 0.4026 0.1969 0.042 Uiso 1 1 calc R U . . .
C22_1 C 0.19205(9) 0.4741(3) 0.27937(16) 0.0388(8) Uani 1 1 d . U . . .
H22A_1 H 0.1955 0.5441 0.2646 0.058 Uiso 1 1 calc R U . . .
H22B_1 H 0.2146 0.4471 0.3052 0.058 Uiso 1 1 calc R U . . .
H22C_1 H 0.1752 0.4769 0.3046 0.058 Uiso 1 1 calc R U . . .
C23_1 C 0.19848(8) 0.2182(3) 0.24368(16) 0.0381(8) Uani 1 1 d . U . . .
H23_1 H 0.2193 0.2376 0.2328 0.046 Uiso 1 1 calc R U . . .
C24_1 C 0.19425(9) 0.1165(3) 0.26060(17) 0.0424(9) Uani 1 1 d . U . . .
H24_1 H 0.2124 0.0670 0.2628 0.051 Uiso 1 1 calc R U . . .
C25_1 C 0.16361(8) 0.0872(3) 0.27423(15) 0.0349(7) Uani 1 1 d . U . . .
H25_1 H 0.1608 0.0171 0.2855 0.042 Uiso 1 1 calc R U . . .
C26_1 C 0.13673(8) 0.1585(2) 0.27174(14) 0.0298(7) Uani 1 1 d . U . . .
C27_3 C 0.1049(3) 0.1222(10) 0.2895(4) 0.0352(19) Uani 0.611(7) 1 d . U P A 1
H27A_3 H 0.0935 0.1821 0.3043 0.042 Uiso 0.611(7) 1 calc R U P A 1
H27B_3 H 0.1119 0.0715 0.3244 0.042 Uiso 0.611(7) 1 calc R U P A 1
C28_3 C 0.07883(15) 0.0714(5) 0.2331(3) 0.0416(15) Uani 0.611(7) 1 d . U P A 1
H28A_3 H 0.0582 0.0468 0.2455 0.062 Uiso 0.611(7) 1 calc R U P A 1
H28B_3 H 0.0902 0.0123 0.2185 0.062 Uiso 0.611(7) 1 calc R U P A 1
H28C_3 H 0.0714 0.1224 0.1990 0.062 Uiso 0.611(7) 1 calc R U P A 1
C27_31 C 0.0989(5) 0.1255(17) 0.2716(7) 0.035(2) Uani 0.389(7) 1 d . U P A -1
H27A_31 H 0.0930 0.1609 0.3071 0.042 Uiso 0.389(7) 1 calc R U P A -1
H27B_31 H 0.0825 0.1516 0.2323 0.042 Uiso 0.389(7) 1 calc R U P A -1
C28_31 C 0.0924(2) 0.0114(7) 0.2765(5) 0.044(2) Uani 0.389(7) 1 d . U P A -1
H28D_31 H 0.0674 -0.0004 0.2719 0.066 Uiso 0.389(7) 1 calc R U P A -1
H28E_31 H 0.1062 -0.0143 0.3176 0.066 Uiso 0.389(7) 1 calc R U P A -1
H28F_31 H 0.0994 -0.0257 0.2431 0.066 Uiso 0.389(7) 1 calc R U P A -1
C29_31 C 0.06360(7) 0.4631(2) 0.18831(13) 0.0241(6) Uani 1 1 d . U . . .
C30_31 C 0.07936(8) 0.5393(2) 0.15990(14) 0.0279(7) Uani 1 1 d . U . . .
C31_31 C 0.10645(8) 0.6148(2) 0.19768(15) 0.0311(7) Uani 1 1 d . U . . .
H31A_31 H 0.1262 0.6202 0.1783 0.037 Uiso 1 1 calc R U . . .
H31B_31 H 0.1159 0.5876 0.2409 0.037 Uiso 1 1 calc R U . . .
C32_31 C 0.09075(8) 0.7231(2) 0.20058(16) 0.0356(8) Uani 1 1 d . U . . .
H32A_31 H 0.1088 0.7691 0.2262 0.053 Uiso 1 1 calc R U . . .
H32B_31 H 0.0711 0.7179 0.2194 0.053 Uiso 1 1 calc R U . . .
H32C_31 H 0.0823 0.7515 0.1579 0.053 Uiso 1 1 calc R U . . .
C33_31 C 0.06908(8) 0.5454(3) 0.09437(15) 0.0338(7) Uani 1 1 d . U . . .
H33_31 H 0.0797 0.5957 0.0740 0.041 Uiso 1 1 calc R U . . .
C34_31 C 0.04371(9) 0.4798(3) 0.05843(15) 0.0379(8) Uani 1 1 d . U . . .
H34_31 H 0.0369 0.4855 0.0139 0.045 Uiso 1 1 calc R U . . .
C35_31 C 0.02823(8) 0.4060(3) 0.08770(14) 0.0334(7) Uani 1 1 d . U . . .
H35_31 H 0.0107 0.3613 0.0628 0.040 Uiso 1 1 calc R U . . .
C36_31 C 0.03785(7) 0.3958(2) 0.15312(14) 0.0284(7) Uani 1 1 d . U . . .
C37_31 C 0.02015(8) 0.3146(2) 0.18294(15) 0.0327(7) Uani 1 1 d . U . . .
H37A_31 H 0.0339 0.3051 0.2273 0.039 Uiso 1 1 calc R U . . .
H37B_31 H 0.0202 0.2475 0.1609 0.039 Uiso 1 1 calc R U . . .
C38_31 C -0.01771(8) 0.3427(3) 0.18092(17) 0.0403(8) Uani 1 1 d . U . . .
H38A_31 H -0.0283 0.2857 0.1988 0.060 Uiso 1 1 calc R U . . .
H38B_31 H -0.0313 0.3544 0.1372 0.060 Uiso 1 1 calc R U . . .
H38C_31 H -0.0178 0.4062 0.2054 0.060 Uiso 1 1 calc R U . . .
C39_31 C 0.05661(7) 0.3907(2) 0.46127(14) 0.0263(6) Uani 1 1 d . U . . .
C40_31 C 0.03900(8) 0.4857(2) 0.45846(14) 0.0291(7) Uani 1 1 d . U . . .
C41_31 C 0.05377(8) 0.5711(2) 0.50533(16) 0.0331(7) Uani 1 1 d . U . . .
H41A_31 H 0.0791 0.5793 0.5082 0.040 Uiso 1 1 calc R U . . .
H41B_31 H 0.0520 0.5485 0.5472 0.040 Uiso 1 1 calc R U . . .
C42_31 C 0.03616(9) 0.6767(3) 0.49075(18) 0.0444(9) Uani 1 1 d . U . . .
H42A_31 H 0.0486 0.7275 0.5221 0.067 Uiso 1 1 calc R U . . .
H42B_31 H 0.0116 0.6715 0.4920 0.067 Uiso 1 1 calc R U . . .
H42C_31 H 0.0369 0.6992 0.4488 0.067 Uiso 1 1 calc R U . . .
C43_31 C 0.00727(8) 0.4967(3) 0.41162(15) 0.0356(8) Uani 1 1 d . U . . .
H43_31 H -0.0052 0.5606 0.4077 0.043 Uiso 1 1 calc R U . . .
C44_31 C -0.00617(8) 0.4158(3) 0.37084(15) 0.0383(8) Uani 1 1 d . U . . .
H44_31 H -0.0278 0.4249 0.3393 0.046 Uiso 1 1 calc R U . . .
C45_31 C 0.01136(8) 0.3223(3) 0.37546(15) 0.0358(8) Uani 1 1 d . U . . .
H45_31 H 0.0016 0.2675 0.3472 0.043 Uiso 1 1 calc R U . . .
C46_31 C 0.04320(8) 0.3071(2) 0.42091(14) 0.0301(7) Uani 1 1 d . U . . .
C47_31 C 0.06261(8) 0.2046(2) 0.42805(15) 0.0339(7) Uani 1 1 d . U . . .
H47A_31 H 0.0688 0.1843 0.4730 0.041 Uiso 1 1 calc R U . . .
H47B_31 H 0.0849 0.2154 0.4167 0.041 Uiso 1 1 calc R U . . .
C48_31 C 0.04297(9) 0.1142(3) 0.38898(16) 0.0412(8) Uani 1 1 d . U . . .
H48A_31 H 0.0573 0.0511 0.3986 0.062 Uiso 1 1 calc R U . . .
H48B_31 H 0.0384 0.1306 0.3441 0.062 Uiso 1 1 calc R U . . .
H48C_31 H 0.0206 0.1030 0.3991 0.062 Uiso 1 1 calc R U . . .
C49_31 C 0.17584(8) 0.2704(2) 0.56411(13) 0.0266(6) Uani 1 1 d . U . . .
C50_31 C 0.20415(8) 0.3401(2) 0.57973(14) 0.0287(7) Uani 1 1 d . U . . .
C51_31 C 0.19801(8) 0.4559(2) 0.58149(15) 0.0313(7) Uani 1 1 d . U . . .
H51A_31 H 0.1806 0.4685 0.6054 0.038 Uiso 1 1 calc R U . . .
H51B_31 H 0.1875 0.4803 0.5379 0.038 Uiso 1 1 calc R U . . .
C52_31 C 0.23050(8) 0.5213(3) 0.61049(15) 0.0376(8) Uani 1 1 d . U . . .
H52A_31 H 0.2238 0.5947 0.6103 0.056 Uiso 1 1 calc R U . . .
H52B_31 H 0.2475 0.5127 0.5860 0.056 Uiso 1 1 calc R U . . .
H52C_31 H 0.2411 0.4987 0.6539 0.056 Uiso 1 1 calc R U . . .
C53_31 C 0.23780(8) 0.2988(3) 0.59245(15) 0.0346(7) Uani 1 1 d . U . . .
H53_31 H 0.2575 0.3441 0.6032 0.042 Uiso 1 1 calc R U . . .
C54_31 C 0.24313(9) 0.1923(3) 0.58978(16) 0.0396(8) Uani 1 1 d . U . . .
H54_31 H 0.2664 0.1655 0.5984 0.048 Uiso 1 1 calc R U . . .
C55_31 C 0.21486(9) 0.1258(3) 0.57469(15) 0.0392(8) Uani 1 1 d . U . . .
H55_31 H 0.2188 0.0531 0.5732 0.047 Uiso 1 1 calc R U . . .
C56_31 C 0.18037(9) 0.1629(2) 0.56151(14) 0.0316(7) Uani 1 1 d . U . . .
C57_31 C 0.15005(9) 0.0868(3) 0.54502(16) 0.0420(8) Uani 1 1 d . U . . .
H57A_31 H 0.1282 0.1236 0.5458 0.050 Uiso 1 1 calc R U . . .
H57B_31 H 0.1543 0.0315 0.5774 0.050 Uiso 1 1 calc R U . . .
C58_31 C 0.14493(11) 0.0367(3) 0.48065(17) 0.0529(10) Uani 1 1 d . U . . .
H58A_31 H 0.1248 -0.0110 0.4723 0.079 Uiso 1 1 calc R U . . .
H58B_31 H 0.1662 -0.0020 0.4800 0.079 Uiso 1 1 calc R U . . .
H58C_31 H 0.1405 0.0909 0.4482 0.079 Uiso 1 1 calc R U . . .
B1_31 B 0.12521(8) 0.3999(3) 0.35640(15) 0.0221(7) Uani 1 1 d . U . . .
B2_31 B 0.13327(8) 0.3820(3) 0.44302(15) 0.0233(7) Uani 1 1 d . U . . .
C60 C 0.23206(10) 0.7451(3) 0.21724(17) 0.0458(9) Uani 1 1 d . U . . .
H60 H 0.2551 0.7327 0.2435 0.055 Uiso 1 1 calc R U . . .
C61 C 0.21913(9) 0.6865(3) 0.16364(17) 0.0440(9) Uani 1 1 d . U . . .
H61 H 0.2333 0.6339 0.1529 0.053 Uiso 1 1 calc R U . . .
C62 C 0.18571(9) 0.7041(3) 0.12568(16) 0.0403(8) Uani 1 1 d . U . . .
H62 H 0.1768 0.6633 0.0889 0.048 Uiso 1 1 calc R U . . .
C63 C 0.16497(9) 0.7811(3) 0.14091(16) 0.0368(8) Uani 1 1 d . U . . .
H63 H 0.1419 0.7934 0.1147 0.044 Uiso 1 1 calc R U . . .
C64 C 0.17808(10) 0.8398(3) 0.19440(17) 0.0432(8) Uani 1 1 d . U . . .
H64 H 0.1640 0.8930 0.2050 0.052 Uiso 1 1 calc R U . . .
C65 C 0.21153(10) 0.8216(3) 0.23274(17) 0.0449(9) Uani 1 1 d . U . . .
H65 H 0.2204 0.8619 0.2698 0.054 Uiso 1 1 calc R U . . .
C70 C 0.31792(7) 0.64651(15) 0.36234(14) 0.0657(12) Uani 1 1 d G U . . .
H70 H 0.3224 0.5766 0.3530 0.079 Uiso 1 1 calc R U . . .
C71 C 0.34241(6) 0.7237(2) 0.36158(14) 0.0646(12) Uani 1 1 d G U . . .
H71 H 0.3637 0.7066 0.3517 0.077 Uiso 1 1 calc R U . . .
C72 C 0.33579(6) 0.82605(18) 0.37523(14) 0.0567(10) Uani 1 1 d G U . . .
H72 H 0.3525 0.8788 0.3747 0.068 Uiso 1 1 calc R U . . .
C73 C 0.30468(7) 0.85112(17) 0.38964(14) 0.0636(12) Uani 1 1 d G U . . .
H73 H 0.3002 0.9210 0.3990 0.076 Uiso 1 1 calc R U . . .
C74 C 0.28019(5) 0.7739(2) 0.39040(13) 0.0622(11) Uani 1 1 d G U . . .
H74 H 0.2589 0.7910 0.4003 0.075 Uiso 1 1 calc R U . . .
C75 C 0.28681(6) 0.67158(19) 0.37675(13) 0.0612(11) Uani 1 1 d G U . . .
H75 H 0.2701 0.6188 0.3773 0.073 Uiso 1 1 calc R U . . .
N1_2 N 0.39018(6) 0.23767(19) 0.77844(11) 0.0260(5) Uani 1 1 d . U . . .
N2_2 N 0.42905(6) 0.12113(18) 0.75915(11) 0.0231(5) Uani 1 1 d . U . . .
N3_2 N 0.34943(7) 0.2622(2) 0.46631(11) 0.0303(6) Uani 1 1 d . U . . .
N4_2 N 0.39994(6) 0.1816(2) 0.49340(11) 0.0282(6) Uani 1 1 d . U . . .
C1_2 C 0.35494(8) 0.2702(2) 0.62465(13) 0.0275(7) Uani 1 1 d . U . . .
H1A_2 H 0.3299 0.2789 0.6233 0.033 Uiso 1 1 calc R U . . .
H1AB_2 H 0.3680 0.3368 0.6292 0.033 Uiso 1 1 calc R U . . .
C2_2 C 0.36677(7) 0.0922(2) 0.61527(14) 0.0251(6) Uani 1 1 d . U . . .
C3_2 C 0.39876(7) 0.1822(2) 0.73607(13) 0.0231(6) Uani 1 1 d . U . . .
C4_2 C 0.44631(7) 0.0741(2) 0.71924(14) 0.0249(6) Uani 1 1 d . U . . .
H4_2 H 0.4359 0.0808 0.6753 0.030 Uiso 1 1 calc R U . . .
C5_2 C 0.47605(7) 0.0206(2) 0.73762(15) 0.0302(7) Uani 1 1 d . U . . .
H5A_2 H 0.4873 0.0121 0.7812 0.036 Uiso 1 1 calc R U . . .
H5B_2 H 0.4861 -0.0091 0.7072 0.036 Uiso 1 1 calc R U . . .
C6_2 C 0.37194(7) 0.2108(2) 0.51225(13) 0.0252(6) Uani 1 1 d . U . . .
C7_2 C 0.36289(9) 0.2770(3) 0.41091(15) 0.0383(8) Uani 1 1 d . U . . .
H7A_2 H 0.3674 0.3515 0.4047 0.046 Uiso 1 1 calc R U . . .
H7B_2 H 0.3461 0.2497 0.3723 0.046 Uiso 1 1 calc R U . . .
C8_2 C 0.39688(8) 0.2150(3) 0.42749(13) 0.0307(7) Uani 1 1 d . U . . .
H8A_2 H 0.3953 0.1543 0.3993 0.037 Uiso 1 1 calc R U . . .
H8B_2 H 0.4171 0.2588 0.4252 0.037 Uiso 1 1 calc R U . . .
C9_2 C 0.37117(7) -0.0178(2) 0.60491(14) 0.0270(6) Uani 1 1 d . U . . .
C10_2 C 0.35923(8) -0.0705(2) 0.54576(15) 0.0302(7) Uani 1 1 d . U . . .
H10_2 H 0.3477 -0.0384 0.5069 0.036 Uiso 1 1 calc R U . . .
C11_2 C 0.36727(8) -0.1787(2) 0.55415(16) 0.0329(7) Uani 1 1 d . U . . .
H11_2 H 0.3622 -0.2306 0.5224 0.040 Uiso 1 1 calc R U . . .
C12_2 C 0.38421(8) -0.1939(2) 0.61860(15) 0.0318(7) Uani 1 1 d . U . . .
H12_2 H 0.3928 -0.2584 0.6377 0.038 Uiso 1 1 calc R U . . .
C13_2 C 0.38631(7) -0.0972(2) 0.64995(15) 0.0297(7) Uani 1 1 d . U . . .
H13_2 H 0.3962 -0.0865 0.6938 0.036 Uiso 1 1 calc R U . . .
C14_2 C 0.29492(8) -0.0642(3) 0.63184(16) 0.0369(8) Uani 1 1 d . U . . .
H14_2 H 0.2934 0.0077 0.6408 0.044 Uiso 1 1 calc R U . . .
C15_2 C 0.28258(8) -0.1107(3) 0.57227(17) 0.0406(8) Uani 1 1 d . U . . .
H15_2 H 0.2714 -0.0758 0.5341 0.049 Uiso 1 1 calc R U . . .
C16_2 C 0.28964(8) -0.2180(3) 0.57913(19) 0.0460(9) Uani 1 1 d . U . . .
H16_2 H 0.2841 -0.2683 0.5464 0.055 Uiso 1 1 calc R U . . .
C17_2 C 0.30633(9) -0.2375(3) 0.6426(2) 0.0474(9) Uani 1 1 d . U . . .
H17_2 H 0.3140 -0.3035 0.6604 0.057 Uiso 1 1 calc R U . . .
C18_2 C 0.30982(9) -0.1417(3) 0.67592(17) 0.0422(8) Uani 1 1 d . U . . .
H18_2 H 0.3202 -0.1319 0.7197 0.051 Uiso 1 1 calc R U . . .
C19_2 C 0.36048(7) 0.3043(2) 0.76442(13) 0.0249(6) Uani 1 1 d . U . . .
C20_2 C 0.36696(8) 0.4121(2) 0.76514(15) 0.0319(7) Uani 1 1 d . U . . .
C21_4 C 0.4035(2) 0.4480(6) 0.7666(2) 0.0368(14) Uani 0.824(6) 1 d . U P B 1
H21A_4 H 0.4097 0.4180 0.7298 0.044 Uiso 0.824(6) 1 calc R U P B 1
H21B_4 H 0.4202 0.4193 0.8049 0.044 Uiso 0.824(6) 1 calc R U P B 1
C22_4 C 0.40863(12) 0.5652(3) 0.7661(2) 0.0464(12) Uani 0.824(6) 1 d . U P B 1
H22A_4 H 0.4329 0.5806 0.7661 0.070 Uiso 0.824(6) 1 calc R U P B 1
H22B_4 H 0.4039 0.5957 0.8037 0.070 Uiso 0.824(6) 1 calc R U P B 1
H22C_4 H 0.3924 0.5948 0.7284 0.070 Uiso 0.824(6) 1 calc R U P B 1
C21_41 C 0.4053(10) 0.457(3) 0.7863(14) 0.036(3) Uani 0.176(6) 1 d . U P B -1
H21A_41 H 0.4053 0.5229 0.8099 0.044 Uiso 0.176(6) 1 calc R U P B -1
H21B_41 H 0.4210 0.4072 0.8148 0.044 Uiso 0.176(6) 1 calc R U P B -1
C22_41 C 0.4189(5) 0.4777(15) 0.7319(9) 0.038(3) Uani 0.176(6) 1 d . U P B -1
H22A_41 H 0.4419 0.5120 0.7460 0.057 Uiso 0.176(6) 1 calc R U P B -1
H22B_41 H 0.4025 0.5229 0.7020 0.057 Uiso 0.176(6) 1 calc R U P B -1
H22C_41 H 0.4215 0.4118 0.7113 0.057 Uiso 0.176(6) 1 calc R U P B -1
C23_2 C 0.33895(8) 0.4800(3) 0.76040(15) 0.0374(8) Uani 1 1 d . U . . .
H23_2 H 0.3429 0.5529 0.7603 0.045 Uiso 1 1 calc R U . . .
C24_2 C 0.30548(8) 0.4429(3) 0.75576(16) 0.0393(8) Uani 1 1 d . U . . .
H24_2 H 0.2867 0.4901 0.7535 0.047 Uiso 1 1 calc R U . . .
C25_2 C 0.29951(8) 0.3366(3) 0.75450(15) 0.0357(8) Uani 1 1 d . U . . .
H25_2 H 0.2764 0.3118 0.7509 0.043 Uiso 1 1 calc R U . . .
C26_2 C 0.32651(8) 0.2655(2) 0.75841(14) 0.0280(7) Uani 1 1 d . U . . .
C27_2 C 0.32053(7) 0.1496(2) 0.75625(14) 0.0299(7) Uani 1 1 d . U . . .
H27A_2 H 0.3394 0.1173 0.7899 0.036 Uiso 1 1 calc R U . . .
H27B_2 H 0.3230 0.1234 0.7155 0.036 Uiso 1 1 calc R U . . .
C28_2 C 0.28532(8) 0.1127(3) 0.76376(17) 0.0392(8) Uani 1 1 d . U . . .
H28A_2 H 0.2847 0.0365 0.7634 0.059 Uiso 1 1 calc R U . . .
H28B_2 H 0.2663 0.1395 0.7289 0.059 Uiso 1 1 calc R U . . .
H28C_2 H 0.2823 0.1383 0.8037 0.059 Uiso 1 1 calc R U . . .
C29_2 C 0.44589(7) 0.1200(2) 0.82612(13) 0.0240(6) Uani 1 1 d . U . . .
C30_2 C 0.43513(7) 0.0455(2) 0.86316(14) 0.0276(7) Uani 1 1 d . U . . .
C31_2 C 0.40759(8) -0.0349(2) 0.83554(16) 0.0324(7) Uani 1 1 d . U . . .
H31A_2 H 0.3923 -0.0090 0.7950 0.039 Uiso 1 1 calc R U . . .
H31B_2 H 0.3927 -0.0461 0.8644 0.039 Uiso 1 1 calc R U . . .
C32_2 C 0.42422(9) -0.1389(2) 0.82460(16) 0.0382(8) Uani 1 1 d . U . . .
H32A_2 H 0.4057 -0.1873 0.8031 0.057 Uiso 1 1 calc R U . . .
H32B_2 H 0.4372 -0.1684 0.8652 0.057 Uiso 1 1 calc R U . . .
H32C_2 H 0.4404 -0.1271 0.7986 0.057 Uiso 1 1 calc R U . . .
C33_2 C 0.45200(8) 0.0442(3) 0.92755(14) 0.0334(7) Uani 1 1 d . U . . .
H33_2 H 0.4451 -0.0057 0.9536 0.040 Uiso 1 1 calc R U . . .
C34_2 C 0.47847(8) 0.1140(3) 0.95419(15) 0.0370(8) Uani 1 1 d . U . . .
H34_2 H 0.4895 0.1123 0.9981 0.044 Uiso 1 1 calc R U . . .
C35_2 C 0.48875(8) 0.1860(3) 0.91659(15) 0.0334(7) Uani 1 1 d . U . . .
H35_2 H 0.5071 0.2334 0.9351 0.040 Uiso 1 1 calc R U . . .
C36_2 C 0.47278(7) 0.1909(2) 0.85193(14) 0.0270(7) Uani 1 1 d . U . . .
C37_2 C 0.48537(8) 0.2698(2) 0.81245(15) 0.0330(7) Uani 1 1 d . U . . .
H37A_2 H 0.4841 0.3401 0.8299 0.040 Uiso 1 1 calc R U . . .
H37B_2 H 0.4696 0.2685 0.7691 0.040 Uiso 1 1 calc R U . . .
C38_2 C 0.52310(8) 0.2489(3) 0.81022(18) 0.0440(9) Uani 1 1 d . U . . .
H38A_2 H 0.5303 0.3028 0.7850 0.066 Uiso 1 1 calc R U . . .
H38B_2 H 0.5243 0.1806 0.7912 0.066 Uiso 1 1 calc R U . . .
H38C_2 H 0.5388 0.2498 0.8530 0.066 Uiso 1 1 calc R U . . .
C39_2 C 0.31644(9) 0.3090(3) 0.46772(15) 0.0349(7) Uani 1 1 d . U . . .
C40_2 C 0.28585(9) 0.2503(3) 0.44914(16) 0.0412(8) Uani 1 1 d . U . . .
C41_2 C 0.28692(9) 0.1354(3) 0.43481(19) 0.0505(9) Uani 1 1 d . U . . .
H41A_2 H 0.2960 0.1271 0.3975 0.061 Uiso 1 1 calc R U . . .
H41B_2 H 0.3039 0.1012 0.4707 0.061 Uiso 1 1 calc R U . . .
C42_2 C 0.25225(11) 0.0796(3) 0.4224(2) 0.0669(12) Uani 1 1 d . U . . .
H42A_2 H 0.2556 0.0057 0.4149 0.100 Uiso 1 1 calc R U . . .
H42B_2 H 0.2356 0.1098 0.3853 0.100 Uiso 1 1 calc R U . . .
H42C_2 H 0.2429 0.0871 0.4590 0.100 Uiso 1 1 calc R U . . .
C43_2 C 0.25403(10) 0.3002(3) 0.44580(17) 0.0497(9) Uani 1 1 d . U . . .
H43_2 H 0.2326 0.2621 0.4330 0.060 Uiso 1 1 calc R U . . .
C44_2 C 0.25331(11) 0.4042(3) 0.46090(18) 0.0533(9) Uani 1 1 d . U . . .
H44_2 H 0.2315 0.4375 0.4579 0.064 Uiso 1 1 calc R U . . .
C45_2 C 0.28401(11) 0.4596(3) 0.48024(17) 0.0521(9) Uani 1 1 d . U . . .
H45_2 H 0.2830 0.5308 0.4913 0.063 Uiso 1 1 calc R U . . .
C46_2 C 0.31673(10) 0.4145(3) 0.48414(16) 0.0442(8) Uani 1 1 d . U . . .
C47_2 C 0.35021(11) 0.4750(3) 0.50577(19) 0.0563(10) Uani 1 1 d . U . . .
H47A_2 H 0.3532 0.5172 0.4702 0.068 Uiso 1 1 calc R U . . .
H47B_2 H 0.3701 0.4255 0.5177 0.068 Uiso 1 1 calc R U . . .
C48_2 C 0.35187(14) 0.5475(3) 0.5618(2) 0.0780(14) Uani 1 1 d . U . . .
H48A_2 H 0.3756 0.5768 0.5769 0.117 Uiso 1 1 calc R U . . .
H48B_2 H 0.3463 0.5080 0.5957 0.117 Uiso 1 1 calc R U . . .
H48C_2 H 0.3348 0.6040 0.5484 0.117 Uiso 1 1 calc R U . . .
C49_2 C 0.43350(8) 0.1465(3) 0.53255(15) 0.0381(6) Uani 1 1 d . U . . .
C50_2 C 0.44576(8) 0.0483(3) 0.52201(16) 0.0407(6) Uani 1 1 d . U . . .
C51_2 C 0.42426(9) -0.0227(3) 0.47187(16) 0.0418(7) Uani 1 1 d . U . . .
H51A_2 H 0.4274 -0.0005 0.4308 0.050 Uiso 1 1 calc R U . . .
H51B_2 H 0.3991 -0.0131 0.4699 0.050 Uiso 1 1 calc R U . . .
C52_2 C 0.43292(9) -0.1391(3) 0.48046(18) 0.0486(9) Uani 1 1 d . U . . .
H52A_2 H 0.4157 -0.1790 0.4486 0.073 Uiso 1 1 calc R U . . .
H52B_2 H 0.4321 -0.1610 0.5225 0.073 Uiso 1 1 calc R U . . .
H52C_2 H 0.4565 -0.1516 0.4758 0.073 Uiso 1 1 calc R U . . .
C53_2 C 0.47931(9) 0.0182(3) 0.55799(16) 0.0465(7) Uani 1 1 d . U . . .
H53_2 H 0.4882 -0.0486 0.5523 0.056 Uiso 1 1 calc R U . . .
C54_2 C 0.49908(9) 0.0855(3) 0.60122(17) 0.0497(7) Uani 1 1 d . U . . .
H54_2 H 0.5217 0.0640 0.6256 0.060 Uiso 1 1 calc R U . . .
C55_2 C 0.48753(9) 0.1827(3) 0.61080(16) 0.0472(7) Uani 1 1 d . U . . .
H55_2 H 0.5023 0.2277 0.6408 0.057 Uiso 1 1 calc R U . . .
C56_2 C 0.45383(9) 0.2166(3) 0.57636(15) 0.0428(6) Uani 1 1 d . U . . .
C57_2 C 0.43984(9) 0.3223(3) 0.58366(16) 0.0466(7) Uani 1 1 d . U . . .
H57A_2 H 0.4191 0.3141 0.6003 0.056 Uiso 1 1 calc R U . . .
H57B_2 H 0.4315 0.3541 0.5414 0.056 Uiso 1 1 calc R U . . .
C58_2 C 0.46536(11) 0.3985(3) 0.62637(18) 0.0604(10) Uani 1 1 d . U . . .
H58A_2 H 0.4538 0.4662 0.6257 0.091 Uiso 1 1 calc R U . . .
H58B_2 H 0.4863 0.4066 0.6112 0.091 Uiso 1 1 calc R U . . .
H58C_2 H 0.4723 0.3715 0.6695 0.091 Uiso 1 1 calc R U . . .
B1_2 B 0.37499(8) 0.1745(3) 0.66479(16) 0.0247(7) Uani 1 1 d . U . . .
B2_2 B 0.36340(9) 0.1879(3) 0.57723(16) 0.0267(7) Uani 1 1 d . U . . .
Fe1_2 Fe 0.33526(2) -0.13446(3) 0.60751(2) 0.02640(11) 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
Fe1_1 C11_1 2.031(3) . ?
Fe1_1 C12_1 2.034(3) . ?
Fe1_1 C15_1 2.034(3) . ?
Fe1_1 C13_1 2.035(3) . ?
Fe1_1 C10_1 2.036(3) . ?
Fe1_1 C16_1 2.037(3) . ?
Fe1_1 C14_1 2.041(3) . ?
Fe1_1 C17_1 2.047(3) . ?
Fe1_1 C18_1 2.048(3) . ?
Fe1_1 C9_1 2.079(3) . ?
N1_1 C3_1 1.291(4) . ?
N1_1 C19_1 1.409(3) . ?
N2_1 C4_1 1.390(3) . ?
N2_1 C3_1 1.410(3) . ?
N2_1 C29_31 1.449(3) . ?
N3_1 C6_1 1.339(3) . ?
N3_1 C39_31 1.441(4) . ?
N3_1 C7_1 1.482(4) . ?
N4_1 C6_1 1.332(4) . ?
N4_1 C49_31 1.446(4) . ?
N4_1 C8_1 1.476(4) . ?
C1_1 B2_31 1.581(4) . ?
C1_1 B1_31 1.607(4) . ?
C1_1 H1A_1 0.9900 . ?
C1_1 H1AB_1 0.9900 . ?
C2_1 C9_1 1.454(4) . ?
C2_1 B2_31 1.490(4) . ?
C2_1 B1_31 1.497(4) . ?
C3_1 B1_31 1.603(4) . ?
C4_1 C5_1 1.321(4) . ?
C4_1 H4_1 0.9500 . ?
C5_1 H5A_1 0.9500 . ?
C5_1 H5B_1 0.9500 . ?
C6_1 B2_31 1.591(4) . ?
C7_1 C8_1 1.525(4) . ?
C7_1 H7A_1 0.9900 . ?
C7_1 H7AB_1 0.9900 . ?
C8_1 H8A_1 0.9900 . ?
C8_1 H8AB_1 0.9900 . ?
C9_1 C10_1 1.435(4) . ?
C9_1 C13_1 1.438(4) . ?
C10_1 C11_1 1.420(4) . ?
C10_1 H10_1 0.9500 . ?
C11_1 C12_1 1.421(4) . ?
C11_1 H11_1 0.9500 . ?
C12_1 C13_1 1.428(4) . ?
C12_1 H12_1 0.9500 . ?
C13_1 H13_1 0.9500 . ?
C14_1 C15_1 1.413(4) . ?
C14_1 C18_1 1.425(4) . ?
C14_1 H14_1 0.9500 . ?
C15_1 C16_1 1.411(4) . ?
C15_1 H15_1 0.9500 . ?
C16_1 C17_1 1.426(4) . ?
C16_1 H16_1 0.9500 . ?
C17_1 C18_1 1.421(4) . ?
C17_1 H17_1 0.9500 . ?
C18_1 H18_1 0.9500 . ?
C19_1 C26_1 1.401(4) . ?
C19_1 C20_1 1.403(4) . ?
C20_1 C23_1 1.388(4) . ?
C20_1 C21_1 1.514(4) . ?
C21_1 C22_1 1.522(4) . ?
C21_1 H21A_1 0.9900 . ?
C21_1 H21B_1 0.9900 . ?
C22_1 H22A_1 0.9800 . ?
C22_1 H22B_1 0.9800 . ?
C22_1 H22C_1 0.9800 . ?
C23_1 C24_1 1.382(5) . ?
C23_1 H23_1 0.9500 . ?
C24_1 C25_1 1.378(5) . ?
C24_1 H24_1 0.9500 . ?
C25_1 C26_1 1.393(4) . ?
C25_1 H25_1 0.9500 . ?
C26_1 C27_3 1.493(13) . ?
C26_1 C27_31 1.55(2) . ?
C27_3 C28_31 1.509(15) . ?
C27_3 C28_3 1.530(11) . ?
C27_3 H27A_3 0.9900 . ?
C27_3 H27B_3 0.9900 . ?
C28_3 C27_31 1.212(18) . ?
C28_3 C28_31 1.232(10) . ?
C28_3 H28A_3 0.9800 . ?
C28_3 H28B_3 0.9800 . ?
C28_3 H28C_3 0.9800 . ?
C27_31 C28_31 1.50(2) . ?
C27_31 H27A_31 0.9900 . ?
C27_31 H27B_31 0.9900 . ?
C28_31 H28D_31 0.9800 . ?
C28_31 H28E_31 0.9800 . ?
C28_31 H28F_31 0.9800 . ?
C29_31 C30_31 1.398(4) . ?
C29_31 C36_31 1.399(4) . ?
C30_31 C33_31 1.395(4) . ?
C30_31 C31_31 1.515(4) . ?
C31_31 C32_31 1.533(4) . ?
C31_31 H31A_31 0.9900 . ?
C31_31 H31B_31 0.9900 . ?
C32_31 H32A_31 0.9800 . ?
C32_31 H32B_31 0.9800 . ?
C32_31 H32C_31 0.9800 . ?
C33_31 C34_31 1.382(5) . ?
C33_31 H33_31 0.9500 . ?
C34_31 C35_31 1.382(5) . ?
C34_31 H34_31 0.9500 . ?
C35_31 C36_31 1.397(4) . ?
C35_31 H35_31 0.9500 . ?
C36_31 C37_31 1.505(4) . ?
C37_31 C38_31 1.528(4) . ?
C37_31 H37A_31 0.9900 . ?
C37_31 H37B_31 0.9900 . ?
C38_31 H38A_31 0.9800 . ?
C38_31 H38B_31 0.9800 . ?
C38_31 H38C_31 0.9800 . ?
C39_31 C40_31 1.398(4) . ?
C39_31 C46_31 1.405(4) . ?
C40_31 C43_31 1.397(4) . ?
C40_31 C41_31 1.512(4) . ?
C41_31 C42_31 1.520(4) . ?
C41_31 H41A_31 0.9900 . ?
C41_31 H41B_31 0.9900 . ?
C42_31 H42A_31 0.9800 . ?
C42_31 H42B_31 0.9800 . ?
C42_31 H42C_31 0.9800 . ?
C43_31 C44_31 1.383(5) . ?
C43_31 H43_31 0.9500 . ?
C44_31 C45_31 1.377(5) . ?
C44_31 H44_31 0.9500 . ?
C45_31 C46_31 1.392(4) . ?
C45_31 H45_31 0.9500 . ?
C46_31 C47_31 1.510(4) . ?
C47_31 C48_31 1.527(4) . ?
C47_31 H47A_31 0.9900 . ?
C47_31 H47B_31 0.9900 . ?
C48_31 H48A_31 0.9800 . ?
C48_31 H48B_31 0.9800 . ?
C48_31 H48C_31 0.9800 . ?
C49_31 C56_31 1.396(4) . ?
C49_31 C50_31 1.401(4) . ?
C50_31 C53_31 1.387(4) . ?
C50_31 C51_31 1.511(4) . ?
C51_31 C52_31 1.522(4) . ?
C51_31 H51A_31 0.9900 . ?
C51_31 H51B_31 0.9900 . ?
C52_31 H52A_31 0.9800 . ?
C52_31 H52B_31 0.9800 . ?
C52_31 H52C_31 0.9800 . ?
C53_31 C54_31 1.388(4) . ?
C53_31 H53_31 0.9500 . ?
C54_31 C55_31 1.373(5) . ?
C54_31 H54_31 0.9500 . ?
C55_31 C56_31 1.397(4) . ?
C55_31 H55_31 0.9500 . ?
C56_31 C57_31 1.512(5) . ?
C57_31 C58_31 1.524(5) . ?
C57_31 H57A_31 0.9900 . ?
C57_31 H57B_31 0.9900 . ?
C58_31 H58A_31 0.9800 . ?
C58_31 H58B_31 0.9800 . ?
C58_31 H58C_31 0.9800 . ?
B1_31 B2_31 1.867(5) . ?
C60 C65 1.377(5) . ?
C60 C61 1.378(5) . ?
C60 H60 0.9500 . ?
C61 C62 1.376(5) . ?
C61 H61 0.9500 . ?
C62 C63 1.384(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.378(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.381(5) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C70 C71 1.3900 . ?
C70 C75 1.3900 . ?
C70 H70 0.9500 . ?
C71 C72 1.3900 . ?
C71 H71 0.9500 . ?
C72 C73 1.3900 . ?
C72 H72 0.9500 . ?
C73 C74 1.3900 . ?
C73 H73 0.9500 . ?
C74 C75 1.3900 . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
N1_2 C3_2 1.294(4) . ?
N1_2 C19_2 1.417(3) . ?
N2_2 C4_2 1.393(4) . ?
N2_2 C3_2 1.405(3) . ?
N2_2 C29_2 1.447(4) . ?
N3_2 C6_2 1.328(4) . ?
N3_2 C39_2 1.444(4) . ?
N3_2 C7_2 1.475(4) . ?
N4_2 C6_2 1.338(4) . ?
N4_2 C49_2 1.443(4) . ?
N4_2 C8_2 1.491(4) . ?
C1_2 B2_2 1.588(4) . ?
C1_2 B1_2 1.595(4) . ?
C1_2 H1A_2 0.9900 . ?
C1_2 H1AB_2 0.9900 . ?
C2_2 C9_2 1.451(4) . ?
C2_2 B2_2 1.475(4) . ?
C2_2 B1_2 1.492(4) . ?
C3_2 B1_2 1.601(4) . ?
C4_2 C5_2 1.325(4) . ?
C4_2 H4_2 0.9500 . ?
C5_2 H5A_2 0.9500 . ?
C5_2 H5B_2 0.9500 . ?
C6_2 B2_2 1.591(4) . ?
C7_2 C8_2 1.518(4) . ?
C7_2 H7A_2 0.9900 . ?
C7_2 H7B_2 0.9900 . ?
C8_2 H8A_2 0.9900 . ?
C8_2 H8B_2 0.9900 . ?
C9_2 C10_2 1.432(4) . ?
C9_2 C13_2 1.437(4) . ?
C9_2 Fe1_2 2.076(3) . ?
C10_2 C11_2 1.427(4) . ?
C10_2 Fe1_2 2.036(3) . ?
C10_2 H10_2 0.9500 . ?
C11_2 C12_2 1.412(4) . ?
C11_2 Fe1_2 2.033(3) . ?
C11_2 H11_2 0.9500 . ?
C12_2 C13_2 1.414(4) . ?
C12_2 Fe1_2 2.032(3) . ?
C12_2 H12_2 0.9500 . ?
C13_2 Fe1_2 2.035(3) . ?
C13_2 H13_2 0.9500 . ?
C14_2 C18_2 1.405(5) . ?
C14_2 C15_2 1.406(5) . ?
C14_2 Fe1_2 2.029(3) . ?
C14_2 H14_2 0.9500 . ?
C15_2 C16_2 1.407(5) . ?
C15_2 Fe1_2 2.036(3) . ?
C15_2 H15_2 0.9500 . ?
C16_2 C17_2 1.400(5) . ?
C16_2 Fe1_2 2.044(3) . ?
C16_2 H16_2 0.9500 . ?
C17_2 C18_2 1.421(5) . ?
C17_2 Fe1_2 2.037(3) . ?
C17_2 H17_2 0.9500 . ?
C18_2 Fe1_2 2.035(3) . ?
C18_2 H18_2 0.9500 . ?
C19_2 C26_2 1.405(4) . ?
C19_2 C20_2 1.408(4) . ?
C20_2 C23_2 1.391(4) . ?
C20_2 C21_4 1.508(8) . ?
C20_2 C21_41 1.57(4) . ?
C21_4 C22_41 1.17(2) . ?
C21_4 C22_4 1.521(8) . ?
C21_4 H21A_4 0.9900 . ?
C21_4 H21B_4 0.9900 . ?
C22_4 C21_41 1.47(4) . ?
C22_4 C22_41 1.47(2) . ?
C22_4 H22A_4 0.9800 . ?
C22_4 H22B_4 0.9800 . ?
C22_4 H22C_4 0.9800 . ?
C21_41 C22_41 1.47(4) . ?
C21_41 H21A_41 0.9900 . ?
C21_41 H21B_41 0.9900 . ?
C22_41 H22A_41 0.9800 . ?
C22_41 H22B_41 0.9800 . ?
C22_41 H22C_41 0.9800 . ?
C23_2 C24_2 1.383(5) . ?
C23_2 H23_2 0.9500 . ?
C24_2 C25_2 1.385(5) . ?
C24_2 H24_2 0.9500 . ?
C25_2 C26_2 1.390(4) . ?
C25_2 H25_2 0.9500 . ?
C26_2 C27_2 1.506(4) . ?
C27_2 C28_2 1.522(4) . ?
C27_2 H27A_2 0.9900 . ?
C27_2 H27B_2 0.9900 . ?
C28_2 H28A_2 0.9800 . ?
C28_2 H28B_2 0.9800 . ?
C28_2 H28C_2 0.9800 . ?
C29_2 C36_2 1.398(4) . ?
C29_2 C30_2 1.399(4) . ?
C30_2 C33_2 1.396(4) . ?
C30_2 C31_2 1.504(4) . ?
C31_2 C32_2 1.537(4) . ?
C31_2 H31A_2 0.9900 . ?
C31_2 H31B_2 0.9900 . ?
C32_2 H32A_2 0.9800 . ?
C32_2 H32B_2 0.9800 . ?
C32_2 H32C_2 0.9800 . ?
C33_2 C34_2 1.381(5) . ?
C33_2 H33_2 0.9500 . ?
C34_2 C35_2 1.378(5) . ?
C34_2 H34_2 0.9500 . ?
C35_2 C36_2 1.396(4) . ?
C35_2 H35_2 0.9500 . ?
C36_2 C37_2 1.508(4) . ?
C37_2 C38_2 1.529(4) . ?
C37_2 H37A_2 0.9900 . ?
C37_2 H37B_2 0.9900 . ?
C38_2 H38A_2 0.9800 . ?
C38_2 H38B_2 0.9800 . ?
C38_2 H38C_2 0.9800 . ?
C39_2 C40_2 1.388(5) . ?
C39_2 C46_2 1.402(5) . ?
C40_2 C43_2 1.395(5) . ?
C40_2 C41_2 1.514(5) . ?
C41_2 C42_2 1.504(5) . ?
C41_2 H41A_2 0.9900 . ?
C41_2 H41B_2 0.9900 . ?
C42_2 H42A_2 0.9800 . ?
C42_2 H42B_2 0.9800 . ?
C42_2 H42C_2 0.9800 . ?
C43_2 C44_2 1.381(5) . ?
C43_2 H43_2 0.9500 . ?
C44_2 C45_2 1.371(6) . ?
C44_2 H44_2 0.9500 . ?
C45_2 C46_2 1.399(5) . ?
C45_2 H45_2 0.9500 . ?
C46_2 C47_2 1.496(5) . ?
C47_2 C48_2 1.537(5) . ?
C47_2 H47A_2 0.9900 . ?
C47_2 H47B_2 0.9900 . ?
C48_2 H48A_2 0.9800 . ?
C48_2 H48B_2 0.9800 . ?
C48_2 H48C_2 0.9800 . ?
C49_2 C50_2 1.395(5) . ?
C49_2 C56_2 1.403(5) . ?
C50_2 C53_2 1.401(4) . ?
C50_2 C51_2 1.505(5) . ?
C51_2 C52_2 1.535(5) . ?
C51_2 H51A_2 0.9900 . ?
C51_2 H51B_2 0.9900 . ?
C52_2 H52A_2 0.9800 . ?
C52_2 H52B_2 0.9800 . ?
C52_2 H52C_2 0.9800 . ?
C53_2 C54_2 1.365(5) . ?
C53_2 H53_2 0.9500 . ?
C54_2 C55_2 1.366(5) . ?
C54_2 H54_2 0.9500 . ?
C55_2 C56_2 1.410(5) . ?
C55_2 H55_2 0.9500 . ?
C56_2 C57_2 1.493(5) . ?
C57_2 C58_2 1.531(5) . ?
C57_2 H57A_2 0.9900 . ?
C57_2 H57B_2 0.9900 . ?
C58_2 H58A_2 0.9800 . ?
C58_2 H58B_2 0.9800 . ?
C58_2 H58C_2 0.9800 . ?
B1_2 B2_2 1.870(5) . ?

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
C11_1 Fe1_1 C12_1 40.92(12) . . ?
C11_1 Fe1_1 C15_1 156.61(13) . . ?
C12_1 Fe1_1 C15_1 160.33(13) . . ?
C11_1 Fe1_1 C13_1 68.91(12) . . ?
C12_1 Fe1_1 C13_1 41.09(11) . . ?
C15_1 Fe1_1 C13_1 122.74(12) . . ?
C11_1 Fe1_1 C10_1 40.87(11) . . ?
C12_1 Fe1_1 C10_1 68.74(12) . . ?
C15_1 Fe1_1 C10_1 120.36(12) . . ?
C13_1 Fe1_1 C10_1 68.56(12) . . ?
C11_1 Fe1_1 C16_1 121.57(13) . . ?
C12_1 Fe1_1 C16_1 158.33(13) . . ?
C15_1 Fe1_1 C16_1 40.57(12) . . ?
C13_1 Fe1_1 C16_1 158.53(12) . . ?
C10_1 Fe1_1 C16_1 106.15(12) . . ?
C11_1 Fe1_1 C14_1 161.63(13) . . ?
C12_1 Fe1_1 C14_1 124.73(13) . . ?
C15_1 Fe1_1 C14_1 40.57(12) . . ?
C13_1 Fe1_1 C14_1 107.62(12) . . ?
C10_1 Fe1_1 C14_1 156.28(12) . . ?
C16_1 Fe1_1 C14_1 68.39(13) . . ?
C11_1 Fe1_1 C17_1 107.95(12) . . ?
C12_1 Fe1_1 C17_1 123.14(13) . . ?
C15_1 Fe1_1 C17_1 68.48(13) . . ?
C13_1 Fe1_1 C17_1 159.23(12) . . ?
C10_1 Fe1_1 C17_1 123.36(12) . . ?
C16_1 Fe1_1 C17_1 40.87(13) . . ?
C14_1 Fe1_1 C17_1 68.53(13) . . ?
C11_1 Fe1_1 C18_1 124.92(12) . . ?
C12_1 Fe1_1 C18_1 109.04(12) . . ?
C15_1 Fe1_1 C18_1 68.38(13) . . ?
C13_1 Fe1_1 C18_1 123.21(12) . . ?
C10_1 Fe1_1 C18_1 160.71(12) . . ?
C16_1 Fe1_1 C18_1 68.46(13) . . ?
C14_1 Fe1_1 C18_1 40.79(12) . . ?
C17_1 Fe1_1 C18_1 40.61(12) . . ?
C11_1 Fe1_1 C9_1 69.05(11) . . ?
C12_1 Fe1_1 C9_1 69.15(11) . . ?
C15_1 Fe1_1 C9_1 105.54(12) . . ?
C13_1 Fe1_1 C9_1 40.91(11) . . ?
C10_1 Fe1_1 C9_1 40.81(11) . . ?
C16_1 Fe1_1 C9_1 121.60(12) . . ?
C14_1 Fe1_1 C9_1 120.92(12) . . ?
C17_1 Fe1_1 C9_1 158.90(12) . . ?
C18_1 Fe1_1 C9_1 157.90(12) . . ?
C3_1 N1_1 C19_1 125.7(2) . . ?
C4_1 N2_1 C3_1 123.1(2) . . ?
C4_1 N2_1 C29_31 118.6(2) . . ?
C3_1 N2_1 C29_31 118.2(2) . . ?
C6_1 N3_1 C39_31 125.2(2) . . ?
C6_1 N3_1 C7_1 111.5(2) . . ?
C39_31 N3_1 C7_1 118.8(2) . . ?
C6_1 N4_1 C49_31 127.4(2) . . ?
C6_1 N4_1 C8_1 112.3(2) . . ?
C49_31 N4_1 C8_1 120.2(2) . . ?
B2_31 C1_1 B1_31 71.7(2) . . ?
B2_31 C1_1 H1A_1 116.4 . . ?
B1_31 C1_1 H1A_1 116.4 . . ?
B2_31 C1_1 H1AB_1 116.4 . . ?
B1_31 C1_1 H1AB_1 116.4 . . ?
H1A_1 C1_1 H1AB_1 113.4 . . ?
C9_1 C2_1 B2_31 136.3(3) . . ?
C9_1 C2_1 B1_31 143.7(3) . . ?
B2_31 C2_1 B1_31 77.4(2) . . ?
N1_1 C3_1 N2_1 113.1(2) . . ?
N1_1 C3_1 B1_31 124.7(2) . . ?
N2_1 C3_1 B1_31 121.8(2) . . ?
C5_1 C4_1 N2_1 125.7(3) . . ?
C5_1 C4_1 H4_1 117.1 . . ?
N2_1 C4_1 H4_1 117.1 . . ?
C4_1 C5_1 H5A_1 120.0 . . ?
C4_1 C5_1 H5B_1 120.0 . . ?
H5A_1 C5_1 H5B_1 120.0 . . ?
N4_1 C6_1 N3_1 109.7(2) . . ?
N4_1 C6_1 B2_31 123.4(2) . . ?
N3_1 C6_1 B2_31 126.8(2) . . ?
N3_1 C7_1 C8_1 102.7(2) . . ?
N3_1 C7_1 H7A_1 111.2 . . ?
C8_1 C7_1 H7A_1 111.2 . . ?
N3_1 C7_1 H7AB_1 111.2 . . ?
C8_1 C7_1 H7AB_1 111.2 . . ?
H7A_1 C7_1 H7AB_1 109.1 . . ?
N4_1 C8_1 C7_1 102.2(2) . . ?
N4_1 C8_1 H8A_1 111.3 . . ?
C7_1 C8_1 H8A_1 111.3 . . ?
N4_1 C8_1 H8AB_1 111.3 . . ?
C7_1 C8_1 H8AB_1 111.3 . . ?
H8A_1 C8_1 H8AB_1 109.2 . . ?
C10_1 C9_1 C13_1 105.9(2) . . ?
C10_1 C9_1 C2_1 128.6(3) . . ?
C13_1 C9_1 C2_1 125.5(3) . . ?
C10_1 C9_1 Fe1_1 67.98(16) . . ?
C13_1 C9_1 Fe1_1 67.91(16) . . ?
C2_1 C9_1 Fe1_1 125.8(2) . . ?
C11_1 C10_1 C9_1 109.4(3) . . ?
C11_1 C10_1 Fe1_1 69.38(16) . . ?
C9_1 C10_1 Fe1_1 71.21(16) . . ?
C11_1 C10_1 H10_1 125.3 . . ?
C9_1 C10_1 H10_1 125.3 . . ?
Fe1_1 C10_1 H10_1 125.7 . . ?
C10_1 C11_1 C12_1 108.0(3) . . ?
C10_1 C11_1 Fe1_1 69.75(16) . . ?
C12_1 C11_1 Fe1_1 69.66(16) . . ?
C10_1 C11_1 H11_1 126.0 . . ?
C12_1 C11_1 H11_1 126.0 . . ?
Fe1_1 C11_1 H11_1 126.1 . . ?
C11_1 C12_1 C13_1 107.7(3) . . ?
C11_1 C12_1 Fe1_1 69.43(17) . . ?
C13_1 C12_1 Fe1_1 69.51(17) . . ?
C11_1 C12_1 H12_1 126.1 . . ?
C13_1 C12_1 H12_1 126.1 . . ?
Fe1_1 C12_1 H12_1 126.5 . . ?
C12_1 C13_1 C9_1 109.0(3) . . ?
C12_1 C13_1 Fe1_1 69.41(17) . . ?
C9_1 C13_1 Fe1_1 71.17(16) . . ?
C12_1 C13_1 H13_1 125.5 . . ?
C9_1 C13_1 H13_1 125.5 . . ?
Fe1_1 C13_1 H13_1 125.5 . . ?
C15_1 C14_1 C18_1 107.9(3) . . ?
C15_1 C14_1 Fe1_1 69.44(17) . . ?
C18_1 C14_1 Fe1_1 69.89(17) . . ?
C15_1 C14_1 H14_1 126.1 . . ?
C18_1 C14_1 H14_1 126.1 . . ?
Fe1_1 C14_1 H14_1 126.2 . . ?
C16_1 C15_1 C14_1 108.5(3) . . ?
C16_1 C15_1 Fe1_1 69.85(18) . . ?
C14_1 C15_1 Fe1_1 69.99(17) . . ?
C16_1 C15_1 H15_1 125.7 . . ?
C14_1 C15_1 H15_1 125.7 . . ?
Fe1_1 C15_1 H15_1 126.0 . . ?
C15_1 C16_1 C17_1 108.0(3) . . ?
C15_1 C16_1 Fe1_1 69.59(18) . . ?
C17_1 C16_1 Fe1_1 69.91(18) . . ?
C15_1 C16_1 H16_1 126.0 . . ?
C17_1 C16_1 H16_1 126.0 . . ?
Fe1_1 C16_1 H16_1 126.1 . . ?
C18_1 C17_1 C16_1 107.7(3) . . ?
C18_1 C17_1 Fe1_1 69.77(17) . . ?
C16_1 C17_1 Fe1_1 69.21(18) . . ?
C18_1 C17_1 H17_1 126.2 . . ?
C16_1 C17_1 H17_1 126.2 . . ?
Fe1_1 C17_1 H17_1 126.4 . . ?
C17_1 C18_1 C14_1 107.9(3) . . ?
C17_1 C18_1 Fe1_1 69.63(17) . . ?
C14_1 C18_1 Fe1_1 69.33(17) . . ?
C17_1 C18_1 H18_1 126.0 . . ?
C14_1 C18_1 H18_1 126.0 . . ?
Fe1_1 C18_1 H18_1 126.6 . . ?
C26_1 C19_1 C20_1 120.2(3) . . ?
C26_1 C19_1 N1_1 120.0(3) . . ?
C20_1 C19_1 N1_1 118.5(3) . . ?
C23_1 C20_1 C19_1 119.2(3) . . ?
C23_1 C20_1 C21_1 119.6(3) . . ?
C19_1 C20_1 C21_1 121.2(3) . . ?
C20_1 C21_1 C22_1 112.5(3) . . ?
C20_1 C21_1 H21A_1 109.1 . . ?
C22_1 C21_1 H21A_1 109.1 . . ?
C20_1 C21_1 H21B_1 109.1 . . ?
C22_1 C21_1 H21B_1 109.1 . . ?
H21A_1 C21_1 H21B_1 107.8 . . ?
C21_1 C22_1 H22A_1 109.5 . . ?
C21_1 C22_1 H22B_1 109.5 . . ?
H22A_1 C22_1 H22B_1 109.5 . . ?
C21_1 C22_1 H22C_1 109.5 . . ?
H22A_1 C22_1 H22C_1 109.5 . . ?
H22B_1 C22_1 H22C_1 109.5 . . ?
C24_1 C23_1 C20_1 120.8(3) . . ?
C24_1 C23_1 H23_1 119.6 . . ?
C20_1 C23_1 H23_1 119.6 . . ?
C25_1 C24_1 C23_1 119.8(3) . . ?
C25_1 C24_1 H24_1 120.1 . . ?
C23_1 C24_1 H24_1 120.1 . . ?
C24_1 C25_1 C26_1 121.2(3) . . ?
C24_1 C25_1 H25_1 119.4 . . ?
C26_1 C25_1 H25_1 119.4 . . ?
C25_1 C26_1 C19_1 118.8(3) . . ?
C25_1 C26_1 C27_3 118.2(6) . . ?
C19_1 C26_1 C27_3 122.9(6) . . ?
C25_1 C26_1 C27_31 122.9(8) . . ?
C19_1 C26_1 C27_31 117.2(8) . . ?
C27_3 C26_1 C27_31 15.1(7) . . ?
C26_1 C27_3 C28_31 119.9(9) . . ?
C26_1 C27_3 C28_3 110.2(7) . . ?
C28_31 C27_3 C28_3 47.9(5) . . ?
C26_1 C27_3 H27A_3 109.6 . . ?
C28_31 C27_3 H27A_3 130.0 . . ?
C28_3 C27_3 H27A_3 109.6 . . ?
C26_1 C27_3 H27B_3 109.6 . . ?
C28_31 C27_3 H27B_3 62.2 . . ?
C28_3 C27_3 H27B_3 109.6 . . ?
H27A_3 C27_3 H27B_3 108.1 . . ?
C27_31 C28_3 C28_31 75.5(11) . . ?
C27_31 C28_3 C27_3 10.5(13) . . ?
C28_31 C28_3 C27_3 65.2(7) . . ?
C27_31 C28_3 H28A_3 115.0 . . ?
C28_31 C28_3 H28A_3 78.4 . . ?
C27_3 C28_3 H28A_3 109.5 . . ?
C27_31 C28_3 H28B_3 113.9 . . ?
C28_31 C28_3 H28B_3 68.3 . . ?
C27_3 C28_3 H28B_3 109.5 . . ?
H28A_3 C28_3 H28B_3 109.5 . . ?
C27_31 C28_3 H28C_3 99.0 . . ?
C28_31 C28_3 H28C_3 171.9 . . ?
C27_3 C28_3 H28C_3 109.5 . . ?
H28A_3 C28_3 H28C_3 109.5 . . ?
H28B_3 C28_3 H28C_3 109.5 . . ?
C28_3 C27_31 C28_31 52.8(9) . . ?
C28_3 C27_31 C26_1 127.1(15) . . ?
C28_31 C27_31 C26_1 116.9(14) . . ?
C28_3 C27_31 H27A_31 124.7 . . ?
C28_31 C27_31 H27A_31 108.1 . . ?
C26_1 C27_31 H27A_31 108.1 . . ?
C28_3 C27_31 H27B_31 55.4 . . ?
C28_31 C27_31 H27B_31 108.1 . . ?
C26_1 C27_31 H27B_31 108.1 . . ?
H27A_31 C27_31 H27B_31 107.3 . . ?
C28_3 C28_31 C27_31 51.6(7) . . ?
C28_3 C28_31 C27_3 67.0(6) . . ?
C27_31 C28_31 C27_3 15.4(7) . . ?
C28_3 C28_31 H28D_31 78.7 . . ?
C27_31 C28_31 H28D_31 109.5 . . ?
C27_3 C28_31 H28D_31 115.7 . . ?
C28_3 C28_31 H28E_31 160.9 . . ?
C27_31 C28_31 H28E_31 109.5 . . ?
C27_3 C28_31 H28E_31 94.1 . . ?
H28D_31 C28_31 H28E_31 109.5 . . ?
C28_3 C28_31 H28F_31 82.6 . . ?
C27_31 C28_31 H28F_31 109.5 . . ?
C27_3 C28_31 H28F_31 117.4 . . ?
H28D_31 C28_31 H28F_31 109.5 . . ?
H28E_31 C28_31 H28F_31 109.5 . . ?
C30_31 C29_31 C36_31 122.0(3) . . ?
C30_31 C29_31 N2_1 118.6(3) . . ?
C36_31 C29_31 N2_1 119.5(3) . . ?
C33_31 C30_31 C29_31 117.8(3) . . ?
C33_31 C30_31 C31_31 119.8(3) . . ?
C29_31 C30_31 C31_31 122.4(3) . . ?
C30_31 C31_31 C32_31 111.8(2) . . ?
C30_31 C31_31 H31A_31 109.3 . . ?
C32_31 C31_31 H31A_31 109.3 . . ?
C30_31 C31_31 H31B_31 109.3 . . ?
C32_31 C31_31 H31B_31 109.3 . . ?
H31A_31 C31_31 H31B_31 107.9 . . ?
C31_31 C32_31 H32A_31 109.5 . . ?
C31_31 C32_31 H32B_31 109.5 . . ?
H32A_31 C32_31 H32B_31 109.5 . . ?
C31_31 C32_31 H32C_31 109.5 . . ?
H32A_31 C32_31 H32C_31 109.5 . . ?
H32B_31 C32_31 H32C_31 109.5 . . ?
C34_31 C33_31 C30_31 121.4(3) . . ?
C34_31 C33_31 H33_31 119.3 . . ?
C30_31 C33_31 H33_31 119.3 . . ?
C33_31 C34_31 C35_31 119.6(3) . . ?
C33_31 C34_31 H34_31 120.2 . . ?
C35_31 C34_31 H34_31 120.2 . . ?
C34_31 C35_31 C36_31 121.3(3) . . ?
C34_31 C35_31 H35_31 119.4 . . ?
C36_31 C35_31 H35_31 119.4 . . ?
C35_31 C36_31 C29_31 117.9(3) . . ?
C35_31 C36_31 C37_31 119.4(3) . . ?
C29_31 C36_31 C37_31 122.7(3) . . ?
C36_31 C37_31 C38_31 113.1(3) . . ?
C36_31 C37_31 H37A_31 109.0 . . ?
C38_31 C37_31 H37A_31 109.0 . . ?
C36_31 C37_31 H37B_31 109.0 . . ?
C38_31 C37_31 H37B_31 109.0 . . ?
H37A_31 C37_31 H37B_31 107.8 . . ?
C37_31 C38_31 H38A_31 109.5 . . ?
C37_31 C38_31 H38B_31 109.5 . . ?
H38A_31 C38_31 H38B_31 109.5 . . ?
C37_31 C38_31 H38C_31 109.5 . . ?
H38A_31 C38_31 H38C_31 109.5 . . ?
H38B_31 C38_31 H38C_31 109.5 . . ?
C40_31 C39_31 C46_31 122.9(3) . . ?
C40_31 C39_31 N3_1 118.7(3) . . ?
C46_31 C39_31 N3_1 118.1(3) . . ?
C43_31 C40_31 C39_31 117.1(3) . . ?
C43_31 C40_31 C41_31 122.2(3) . . ?
C39_31 C40_31 C41_31 120.6(3) . . ?
C40_31 C41_31 C42_31 115.8(3) . . ?
C40_31 C41_31 H41A_31 108.3 . . ?
C42_31 C41_31 H41A_31 108.3 . . ?
C40_31 C41_31 H41B_31 108.3 . . ?
C42_31 C41_31 H41B_31 108.3 . . ?
H41A_31 C41_31 H41B_31 107.4 . . ?
C41_31 C42_31 H42A_31 109.5 . . ?
C41_31 C42_31 H42B_31 109.5 . . ?
H42A_31 C42_31 H42B_31 109.5 . . ?
C41_31 C42_31 H42C_31 109.5 . . ?
H42A_31 C42_31 H42C_31 109.5 . . ?
H42B_31 C42_31 H42C_31 109.5 . . ?
C44_31 C43_31 C40_31 120.9(3) . . ?
C44_31 C43_31 H43_31 119.6 . . ?
C40_31 C43_31 H43_31 119.6 . . ?
C45_31 C44_31 C43_31 120.8(3) . . ?
C45_31 C44_31 H44_31 119.6 . . ?
C43_31 C44_31 H44_31 119.6 . . ?
C44_31 C45_31 C46_31 120.9(3) . . ?
C44_31 C45_31 H45_31 119.6 . . ?
C46_31 C45_31 H45_31 119.6 . . ?
C45_31 C46_31 C39_31 117.3(3) . . ?
C45_31 C46_31 C47_31 122.1(3) . . ?
C39_31 C46_31 C47_31 120.6(3) . . ?
C46_31 C47_31 C48_31 116.1(3) . . ?
C46_31 C47_31 H47A_31 108.3 . . ?
C48_31 C47_31 H47A_31 108.3 . . ?
C46_31 C47_31 H47B_31 108.3 . . ?
C48_31 C47_31 H47B_31 108.3 . . ?
H47A_31 C47_31 H47B_31 107.4 . . ?
C47_31 C48_31 H48A_31 109.5 . . ?
C47_31 C48_31 H48B_31 109.5 . . ?
H48A_31 C48_31 H48B_31 109.5 . . ?
C47_31 C48_31 H48C_31 109.5 . . ?
H48A_31 C48_31 H48C_31 109.5 . . ?
H48B_31 C48_31 H48C_31 109.5 . . ?
C56_31 C49_31 C50_31 122.7(3) . . ?
C56_31 C49_31 N4_1 117.9(3) . . ?
C50_31 C49_31 N4_1 119.3(3) . . ?
C53_31 C50_31 C49_31 117.5(3) . . ?
C53_31 C50_31 C51_31 121.6(3) . . ?
C49_31 C50_31 C51_31 120.9(3) . . ?
C50_31 C51_31 C52_31 115.7(3) . . ?
C50_31 C51_31 H51A_31 108.4 . . ?
C52_31 C51_31 H51A_31 108.4 . . ?
C50_31 C51_31 H51B_31 108.4 . . ?
C52_31 C51_31 H51B_31 108.4 . . ?
H51A_31 C51_31 H51B_31 107.4 . . ?
C51_31 C52_31 H52A_31 109.5 . . ?
C51_31 C52_31 H52B_31 109.5 . . ?
H52A_31 C52_31 H52B_31 109.5 . . ?
C51_31 C52_31 H52C_31 109.5 . . ?
H52A_31 C52_31 H52C_31 109.5 . . ?
H52B_31 C52_31 H52C_31 109.5 . . ?
C50_31 C53_31 C54_31 121.1(3) . . ?
C50_31 C53_31 H53_31 119.4 . . ?
C54_31 C53_31 H53_31 119.4 . . ?
C55_31 C54_31 C53_31 120.1(3) . . ?
C55_31 C54_31 H54_31 120.0 . . ?
C53_31 C54_31 H54_31 120.0 . . ?
C54_31 C55_31 C56_31 121.4(3) . . ?
C54_31 C55_31 H55_31 119.3 . . ?
C56_31 C55_31 H55_31 119.3 . . ?
C49_31 C56_31 C55_31 117.2(3) . . ?
C49_31 C56_31 C57_31 123.2(3) . . ?
C55_31 C56_31 C57_31 119.6(3) . . ?
C56_31 C57_31 C58_31 113.1(3) . . ?
C56_31 C57_31 H57A_31 109.0 . . ?
C58_31 C57_31 H57A_31 109.0 . . ?
C56_31 C57_31 H57B_31 109.0 . . ?
C58_31 C57_31 H57B_31 109.0 . . ?
H57A_31 C57_31 H57B_31 107.8 . . ?
C57_31 C58_31 H58A_31 109.5 . . ?
C57_31 C58_31 H58B_31 109.5 . . ?
H58A_31 C58_31 H58B_31 109.5 . . ?
C57_31 C58_31 H58C_31 109.5 . . ?
H58A_31 C58_31 H58C_31 109.5 . . ?
H58B_31 C58_31 H58C_31 109.5 . . ?
C2_1 B1_31 C3_1 135.9(3) . . ?
C2_1 B1_31 C1_1 99.0(2) . . ?
C3_1 B1_31 C1_1 124.8(3) . . ?
C2_1 B1_31 B2_31 51.14(18) . . ?
C3_1 B1_31 B2_31 155.9(2) . . ?
C1_1 B1_31 B2_31 53.50(17) . . ?
C2_1 B2_31 C1_1 100.5(2) . . ?
C2_1 B2_31 C6_1 129.4(3) . . ?
C1_1 B2_31 C6_1 129.1(3) . . ?
C2_1 B2_31 B1_31 51.51(18) . . ?
C1_1 B2_31 B1_31 54.81(17) . . ?
C6_1 B2_31 B1_31 151.3(2) . . ?
C65 C60 C61 120.0(3) . . ?
C65 C60 H60 120.0 . . ?
C61 C60 H60 120.0 . . ?
C62 C61 C60 120.1(3) . . ?
C62 C61 H61 119.9 . . ?
C60 C61 H61 119.9 . . ?
C61 C62 C63 120.2(3) . . ?
C61 C62 H62 119.9 . . ?
C63 C62 H62 119.9 . . ?
C64 C63 C62 119.4(3) . . ?
C64 C63 H63 120.3 . . ?
C62 C63 H63 120.3 . . ?
C63 C64 C65 120.4(3) . . ?
C63 C64 H64 119.8 . . ?
C65 C64 H64 119.8 . . ?
C60 C65 C64 119.9(3) . . ?
C60 C65 H65 120.1 . . ?
C64 C65 H65 120.1 . . ?
C71 C70 C75 120.0 . . ?
C71 C70 H70 120.0 . . ?
C75 C70 H70 120.0 . . ?
C72 C71 C70 120.0 . . ?
C72 C71 H71 120.0 . . ?
C70 C71 H71 120.0 . . ?
C73 C72 C71 120.0 . . ?
C73 C72 H72 120.0 . . ?
C71 C72 H72 120.0 . . ?
C74 C73 C72 120.0 . . ?
C74 C73 H73 120.0 . . ?
C72 C73 H73 120.0 . . ?
C73 C74 C75 120.0 . . ?
C73 C74 H74 120.0 . . ?
C75 C74 H74 120.0 . . ?
C74 C75 C70 120.0 . . ?
C74 C75 H75 120.0 . . ?
C70 C75 H75 120.0 . . ?
C3_2 N1_2 C19_2 122.7(2) . . ?
C4_2 N2_2 C3_2 122.0(2) . . ?
C4_2 N2_2 C29_2 118.4(2) . . ?
C3_2 N2_2 C29_2 119.0(2) . . ?
C6_2 N3_2 C39_2 127.6(3) . . ?
C6_2 N3_2 C7_2 112.3(2) . . ?
C39_2 N3_2 C7_2 119.8(2) . . ?
C6_2 N4_2 C49_2 127.1(3) . . ?
C6_2 N4_2 C8_2 111.8(2) . . ?
C49_2 N4_2 C8_2 119.4(2) . . ?
B2_2 C1_2 B1_2 72.0(2) . . ?
B2_2 C1_2 H1A_2 116.4 . . ?
B1_2 C1_2 H1A_2 116.4 . . ?
B2_2 C1_2 H1AB_2 116.4 . . ?
B1_2 C1_2 H1AB_2 116.4 . . ?
H1A_2 C1_2 H1AB_2 113.4 . . ?
C9_2 C2_2 B2_2 136.0(3) . . ?
C9_2 C2_2 B1_2 142.7(3) . . ?
B2_2 C2_2 B1_2 78.1(2) . . ?
N1_2 C3_2 N2_2 114.3(2) . . ?
N1_2 C3_2 B1_2 123.2(3) . . ?
N2_2 C3_2 B1_2 122.3(2) . . ?
C5_2 C4_2 N2_2 125.3(3) . . ?
C5_2 C4_2 H4_2 117.3 . . ?
N2_2 C4_2 H4_2 117.3 . . ?
C4_2 C5_2 H5A_2 120.0 . . ?
C4_2 C5_2 H5B_2 120.0 . . ?
H5A_2 C5_2 H5B_2 120.0 . . ?
N3_2 C6_2 N4_2 109.8(3) . . ?
N3_2 C6_2 B2_2 121.2(3) . . ?
N4_2 C6_2 B2_2 128.9(3) . . ?
N3_2 C7_2 C8_2 103.2(2) . . ?
N3_2 C7_2 H7A_2 111.1 . . ?
C8_2 C7_2 H7A_2 111.1 . . ?
N3_2 C7_2 H7B_2 111.1 . . ?
C8_2 C7_2 H7B_2 111.1 . . ?
H7A_2 C7_2 H7B_2 109.1 . . ?
N4_2 C8_2 C7_2 102.5(2) . . ?
N4_2 C8_2 H8A_2 111.3 . . ?
C7_2 C8_2 H8A_2 111.3 . . ?
N4_2 C8_2 H8B_2 111.3 . . ?
C7_2 C8_2 H8B_2 111.3 . . ?
H8A_2 C8_2 H8B_2 109.2 . . ?
C10_2 C9_2 C13_2 105.5(3) . . ?
C10_2 C9_2 C2_2 125.5(3) . . ?
C13_2 C9_2 C2_2 128.9(3) . . ?
C10_2 C9_2 Fe1_2 68.11(17) . . ?
C13_2 C9_2 Fe1_2 68.03(16) . . ?
C2_2 C9_2 Fe1_2 125.9(2) . . ?
C11_2 C10_2 C9_2 109.6(3) . . ?
C11_2 C10_2 Fe1_2 69.38(18) . . ?
C9_2 C10_2 Fe1_2 71.13(17) . . ?
C11_2 C10_2 H10_2 125.2 . . ?
C9_2 C10_2 H10_2 125.2 . . ?
Fe1_2 C10_2 H10_2 125.9 . . ?
C12_2 C11_2 C10_2 107.1(3) . . ?
C12_2 C11_2 Fe1_2 69.64(18) . . ?
C10_2 C11_2 Fe1_2 69.58(18) . . ?
C12_2 C11_2 H11_2 126.5 . . ?
C10_2 C11_2 H11_2 126.5 . . ?
Fe1_2 C11_2 H11_2 125.9 . . ?
C11_2 C12_2 C13_2 108.7(3) . . ?
C11_2 C12_2 Fe1_2 69.72(17) . . ?
C13_2 C12_2 Fe1_2 69.78(17) . . ?
C11_2 C12_2 H12_2 125.7 . . ?
C13_2 C12_2 H12_2 125.7 . . ?
Fe1_2 C12_2 H12_2 126.4 . . ?
C12_2 C13_2 C9_2 109.1(3) . . ?
C12_2 C13_2 Fe1_2 69.52(17) . . ?
C9_2 C13_2 Fe1_2 71.08(16) . . ?
C12_2 C13_2 H13_2 125.4 . . ?
C9_2 C13_2 H13_2 125.4 . . ?
Fe1_2 C13_2 H13_2 125.5 . . ?
C18_2 C14_2 C15_2 108.7(3) . . ?
C18_2 C14_2 Fe1_2 69.99(19) . . ?
C15_2 C14_2 Fe1_2 70.04(19) . . ?
C18_2 C14_2 H14_2 125.7 . . ?
C15_2 C14_2 H14_2 125.7 . . ?
Fe1_2 C14_2 H14_2 125.9 . . ?
C14_2 C15_2 C16_2 107.9(3) . . ?
C14_2 C15_2 Fe1_2 69.50(18) . . ?
C16_2 C15_2 Fe1_2 70.11(19) . . ?
C14_2 C15_2 H15_2 126.0 . . ?
C16_2 C15_2 H15_2 126.0 . . ?
Fe1_2 C15_2 H15_2 125.9 . . ?
C17_2 C16_2 C15_2 108.0(3) . . ?
C17_2 C16_2 Fe1_2 69.68(19) . . ?
C15_2 C16_2 Fe1_2 69.55(19) . . ?
C17_2 C16_2 H16_2 126.0 . . ?
C15_2 C16_2 H16_2 126.0 . . ?
Fe1_2 C16_2 H16_2 126.3 . . ?
C16_2 C17_2 C18_2 108.4(3) . . ?
C16_2 C17_2 Fe1_2 70.2(2) . . ?
C18_2 C17_2 Fe1_2 69.48(19) . . ?
C16_2 C17_2 H17_2 125.8 . . ?
C18_2 C17_2 H17_2 125.8 . . ?
Fe1_2 C17_2 H17_2 126.1 . . ?
C14_2 C18_2 C17_2 107.0(3) . . ?
C14_2 C18_2 Fe1_2 69.6(2) . . ?
C17_2 C18_2 Fe1_2 69.7(2) . . ?
C14_2 C18_2 H18_2 126.5 . . ?
C17_2 C18_2 H18_2 126.5 . . ?
Fe1_2 C18_2 H18_2 125.9 . . ?
C26_2 C19_2 C20_2 121.1(3) . . ?
C26_2 C19_2 N1_2 121.3(3) . . ?
C20_2 C19_2 N1_2 117.1(3) . . ?
C23_2 C20_2 C19_2 118.5(3) . . ?
C23_2 C20_2 C21_4 123.2(4) . . ?
C19_2 C20_2 C21_4 118.1(4) . . ?
C23_2 C20_2 C21_41 118.3(16) . . ?
C19_2 C20_2 C21_41 121.7(16) . . ?
C21_4 C20_2 C21_41 16.2(12) . . ?
C22_41 C21_4 C20_2 139.1(11) . . ?
C22_41 C21_4 C22_4 64.9(10) . . ?
C20_2 C21_4 C22_4 115.6(5) . . ?
C22_41 C21_4 H21A_4 45.2 . . ?
C20_2 C21_4 H21A_4 108.4 . . ?
C22_4 C21_4 H21A_4 108.4 . . ?
C22_41 C21_4 H21B_4 109.7 . . ?
C20_2 C21_4 H21B_4 108.4 . . ?
C22_4 C21_4 H21B_4 108.4 . . ?
H21A_4 C21_4 H21B_4 107.5 . . ?
C21_41 C22_4 C22_41 59.8(15) . . ?
C21_41 C22_4 C21_4 16.7(12) . . ?
C22_41 C22_4 C21_4 45.9(8) . . ?
C21_41 C22_4 H22A_4 111.0 . . ?
C22_41 C22_4 H22A_4 75.3 . . ?
C21_4 C22_4 H22A_4 109.5 . . ?
C21_41 C22_4 H22B_4 93.8 . . ?
C22_41 C22_4 H22B_4 152.0 . . ?
C21_4 C22_4 H22B_4 109.5 . . ?
H22A_4 C22_4 H22B_4 109.5 . . ?
C21_41 C22_4 H22C_4 122.1 . . ?
C22_41 C22_4 H22C_4 93.9 . . ?
C21_4 C22_4 H22C_4 109.5 . . ?
H22A_4 C22_4 H22C_4 109.5 . . ?
H22B_4 C22_4 H22C_4 109.5 . . ?
C22_41 C21_41 C22_4 60.1(17) . . ?
C22_41 C21_41 C20_2 111(2) . . ?
C22_4 C21_41 C20_2 115(3) . . ?
C22_41 C21_41 H21A_41 109.4 . . ?
C22_4 C21_41 H21A_41 51.0 . . ?
C20_2 C21_41 H21A_41 109.4 . . ?
C22_41 C21_41 H21B_41 109.4 . . ?
C22_4 C21_41 H21B_41 135.5 . . ?
C20_2 C21_41 H21B_41 109.4 . . ?
H21A_41 C21_41 H21B_41 108.0 . . ?
C21_4 C22_41 C21_41 13.9(16) . . ?
C21_4 C22_41 C22_4 69.2(11) . . ?
C21_41 C22_41 C22_4 60.1(18) . . ?
C21_4 C22_41 H22A_41 122.8 . . ?
C21_41 C22_41 H22A_41 109.5 . . ?
C22_4 C22_41 H22A_41 81.6 . . ?
C21_4 C22_41 H22B_41 105.5 . . ?
C21_41 C22_41 H22B_41 109.5 . . ?
C22_4 C22_41 H22B_41 70.7 . . ?
H22A_41 C22_41 H22B_41 109.5 . . ?
C21_4 C22_41 H22C_41 99.3 . . ?
C21_41 C22_41 H22C_41 109.5 . . ?
C22_4 C22_41 H22C_41 167.5 . . ?
H22A_41 C22_41 H22C_41 109.5 . . ?
H22B_41 C22_41 H22C_41 109.5 . . ?
C24_2 C23_2 C20_2 121.0(3) . . ?
C24_2 C23_2 H23_2 119.5 . . ?
C20_2 C23_2 H23_2 119.5 . . ?
C23_2 C24_2 C25_2 119.7(3) . . ?
C23_2 C24_2 H24_2 120.1 . . ?
C25_2 C24_2 H24_2 120.1 . . ?
C24_2 C25_2 C26_2 121.6(3) . . ?
C24_2 C25_2 H25_2 119.2 . . ?
C26_2 C25_2 H25_2 119.2 . . ?
C25_2 C26_2 C19_2 118.0(3) . . ?
C25_2 C26_2 C27_2 122.5(3) . . ?
C19_2 C26_2 C27_2 119.5(3) . . ?
C26_2 C27_2 C28_2 116.4(3) . . ?
C26_2 C27_2 H27A_2 108.2 . . ?
C28_2 C27_2 H27A_2 108.2 . . ?
C26_2 C27_2 H27B_2 108.2 . . ?
C28_2 C27_2 H27B_2 108.2 . . ?
H27A_2 C27_2 H27B_2 107.3 . . ?
C27_2 C28_2 H28A_2 109.5 . . ?
C27_2 C28_2 H28B_2 109.5 . . ?
H28A_2 C28_2 H28B_2 109.5 . . ?
C27_2 C28_2 H28C_2 109.5 . . ?
H28A_2 C28_2 H28C_2 109.5 . . ?
H28B_2 C28_2 H28C_2 109.5 . . ?
C36_2 C29_2 C30_2 121.8(3) . . ?
C36_2 C29_2 N2_2 119.7(3) . . ?
C30_2 C29_2 N2_2 118.5(3) . . ?
C33_2 C30_2 C29_2 117.9(3) . . ?
C33_2 C30_2 C31_2 119.7(3) . . ?
C29_2 C30_2 C31_2 122.3(3) . . ?
C30_2 C31_2 C32_2 111.6(3) . . ?
C30_2 C31_2 H31A_2 109.3 . . ?
C32_2 C31_2 H31A_2 109.3 . . ?
C30_2 C31_2 H31B_2 109.3 . . ?
C32_2 C31_2 H31B_2 109.3 . . ?
H31A_2 C31_2 H31B_2 108.0 . . ?
C31_2 C32_2 H32A_2 109.5 . . ?
C31_2 C32_2 H32B_2 109.5 . . ?
H32A_2 C32_2 H32B_2 109.5 . . ?
C31_2 C32_2 H32C_2 109.5 . . ?
H32A_2 C32_2 H32C_2 109.5 . . ?
H32B_2 C32_2 H32C_2 109.5 . . ?
C34_2 C33_2 C30_2 121.4(3) . . ?
C34_2 C33_2 H33_2 119.3 . . ?
C30_2 C33_2 H33_2 119.3 . . ?
C35_2 C34_2 C33_2 119.6(3) . . ?
C35_2 C34_2 H34_2 120.2 . . ?
C33_2 C34_2 H34_2 120.2 . . ?
C34_2 C35_2 C36_2 121.5(3) . . ?
C34_2 C35_2 H35_2 119.3 . . ?
C36_2 C35_2 H35_2 119.3 . . ?
C35_2 C36_2 C29_2 117.9(3) . . ?
C35_2 C36_2 C37_2 119.6(3) . . ?
C29_2 C36_2 C37_2 122.5(3) . . ?
C36_2 C37_2 C38_2 112.3(3) . . ?
C36_2 C37_2 H37A_2 109.1 . . ?
C38_2 C37_2 H37A_2 109.1 . . ?
C36_2 C37_2 H37B_2 109.1 . . ?
C38_2 C37_2 H37B_2 109.1 . . ?
H37A_2 C37_2 H37B_2 107.9 . . ?
C37_2 C38_2 H38A_2 109.5 . . ?
C37_2 C38_2 H38B_2 109.5 . . ?
H38A_2 C38_2 H38B_2 109.5 . . ?
C37_2 C38_2 H38C_2 109.5 . . ?
H38A_2 C38_2 H38C_2 109.5 . . ?
H38B_2 C38_2 H38C_2 109.5 . . ?
C40_2 C39_2 C46_2 123.1(3) . . ?
C40_2 C39_2 N3_2 119.0(3) . . ?
C46_2 C39_2 N3_2 117.7(3) . . ?
C39_2 C40_2 C43_2 117.7(3) . . ?
C39_2 C40_2 C41_2 121.3(3) . . ?
C43_2 C40_2 C41_2 120.9(3) . . ?
C42_2 C41_2 C40_2 115.3(3) . . ?
C42_2 C41_2 H41A_2 108.5 . . ?
C40_2 C41_2 H41A_2 108.5 . . ?
C42_2 C41_2 H41B_2 108.5 . . ?
C40_2 C41_2 H41B_2 108.5 . . ?
H41A_2 C41_2 H41B_2 107.5 . . ?
C41_2 C42_2 H42A_2 109.5 . . ?
C41_2 C42_2 H42B_2 109.5 . . ?
H42A_2 C42_2 H42B_2 109.5 . . ?
C41_2 C42_2 H42C_2 109.5 . . ?
H42A_2 C42_2 H42C_2 109.5 . . ?
H42B_2 C42_2 H42C_2 109.5 . . ?
C44_2 C43_2 C40_2 120.6(4) . . ?
C44_2 C43_2 H43_2 119.7 . . ?
C40_2 C43_2 H43_2 119.7 . . ?
C45_2 C44_2 C43_2 120.3(4) . . ?
C45_2 C44_2 H44_2 119.9 . . ?
C43_2 C44_2 H44_2 119.9 . . ?
C44_2 C45_2 C46_2 121.9(4) . . ?
C44_2 C45_2 H45_2 119.1 . . ?
C46_2 C45_2 H45_2 119.1 . . ?
C45_2 C46_2 C39_2 116.3(4) . . ?
C45_2 C46_2 C47_2 121.7(3) . . ?
C39_2 C46_2 C47_2 121.9(3) . . ?
C46_2 C47_2 C48_2 114.3(4) . . ?
C46_2 C47_2 H47A_2 108.7 . . ?
C48_2 C47_2 H47A_2 108.7 . . ?
C46_2 C47_2 H47B_2 108.7 . . ?
C48_2 C47_2 H47B_2 108.7 . . ?
H47A_2 C47_2 H47B_2 107.6 . . ?
C47_2 C48_2 H48A_2 109.5 . . ?
C47_2 C48_2 H48B_2 109.5 . . ?
H48A_2 C48_2 H48B_2 109.5 . . ?
C47_2 C48_2 H48C_2 109.5 . . ?
H48A_2 C48_2 H48C_2 109.5 . . ?
H48B_2 C48_2 H48C_2 109.5 . . ?
C50_2 C49_2 C56_2 122.5(3) . . ?
C50_2 C49_2 N4_2 119.2(3) . . ?
C56_2 C49_2 N4_2 118.2(3) . . ?
C49_2 C50_2 C53_2 118.2(3) . . ?
C49_2 C50_2 C51_2 121.3(3) . . ?
C53_2 C50_2 C51_2 120.4(3) . . ?
C50_2 C51_2 C52_2 116.0(3) . . ?
C50_2 C51_2 H51A_2 108.3 . . ?
C52_2 C51_2 H51A_2 108.3 . . ?
C50_2 C51_2 H51B_2 108.3 . . ?
C52_2 C51_2 H51B_2 108.3 . . ?
H51A_2 C51_2 H51B_2 107.4 . . ?
C51_2 C52_2 H52A_2 109.5 . . ?
C51_2 C52_2 H52B_2 109.5 . . ?
H52A_2 C52_2 H52B_2 109.5 . . ?
C51_2 C52_2 H52C_2 109.5 . . ?
H52A_2 C52_2 H52C_2 109.5 . . ?
H52B_2 C52_2 H52C_2 109.5 . . ?
C54_2 C53_2 C50_2 119.6(4) . . ?
C54_2 C53_2 H53_2 120.2 . . ?
C50_2 C53_2 H53_2 120.2 . . ?
C53_2 C54_2 C55_2 122.4(4) . . ?
C53_2 C54_2 H54_2 118.8 . . ?
C55_2 C54_2 H54_2 118.8 . . ?
C54_2 C55_2 C56_2 120.4(4) . . ?
C54_2 C55_2 H55_2 119.8 . . ?
C56_2 C55_2 H55_2 119.8 . . ?
C49_2 C56_2 C55_2 116.9(4) . . ?
C49_2 C56_2 C57_2 120.0(3) . . ?
C55_2 C56_2 C57_2 123.1(3) . . ?
C56_2 C57_2 C58_2 116.6(3) . . ?
C56_2 C57_2 H57A_2 108.1 . . ?
C58_2 C57_2 H57A_2 108.1 . . ?
C56_2 C57_2 H57B_2 108.1 . . ?
C58_2 C57_2 H57B_2 108.1 . . ?
H57A_2 C57_2 H57B_2 107.3 . . ?
C57_2 C58_2 H58A_2 109.5 . . ?
C57_2 C58_2 H58B_2 109.5 . . ?
H58A_2 C58_2 H58B_2 109.5 . . ?
C57_2 C58_2 H58C_2 109.5 . . ?
H58A_2 C58_2 H58C_2 109.5 . . ?
H58B_2 C58_2 H58C_2 109.5 . . ?
C2_2 B1_2 C1_2 99.4(2) . . ?
C2_2 B1_2 C3_2 135.8(3) . . ?
C1_2 B1_2 C3_2 124.6(3) . . ?
C2_2 B1_2 B2_2 50.53(18) . . ?
C1_2 B1_2 B2_2 53.85(18) . . ?
C3_2 B1_2 B2_2 157.5(3) . . ?
C2_2 B2_2 C1_2 100.5(3) . . ?
C2_2 B2_2 C6_2 131.3(3) . . ?
C1_2 B2_2 C6_2 127.4(3) . . ?
C2_2 B2_2 B1_2 51.34(19) . . ?
C1_2 B2_2 B1_2 54.20(18) . . ?
C6_2 B2_2 B1_2 154.0(3) . . ?
C14_2 Fe1_2 C12_2 157.97(13) . . ?
C14_2 Fe1_2 C11_2 159.63(13) . . ?
C12_2 Fe1_2 C11_2 40.64(12) . . ?
C14_2 Fe1_2 C18_2 40.45(13) . . ?
C12_2 Fe1_2 C18_2 122.78(14) . . ?
C11_2 Fe1_2 C18_2 158.64(14) . . ?
C14_2 Fe1_2 C13_2 121.67(13) . . ?
C12_2 Fe1_2 C13_2 40.70(12) . . ?
C11_2 Fe1_2 C13_2 68.71(13) . . ?
C18_2 Fe1_2 C13_2 107.32(14) . . ?
C14_2 Fe1_2 C10_2 122.82(13) . . ?
C12_2 Fe1_2 C10_2 68.28(13) . . ?
C11_2 Fe1_2 C10_2 41.05(12) . . ?
C18_2 Fe1_2 C10_2 158.80(14) . . ?
C13_2 Fe1_2 C10_2 68.24(12) . . ?
C14_2 Fe1_2 C15_2 40.46(13) . . ?
C12_2 Fe1_2 C15_2 160.51(13) . . ?
C11_2 Fe1_2 C15_2 123.64(14) . . ?
C18_2 Fe1_2 C15_2 68.24(14) . . ?
C13_2 Fe1_2 C15_2 157.16(13) . . ?
C10_2 Fe1_2 C15_2 107.35(14) . . ?
C14_2 Fe1_2 C17_2 67.94(14) . . ?
C12_2 Fe1_2 C17_2 108.96(13) . . ?
C11_2 Fe1_2 C17_2 122.89(14) . . ?
C18_2 Fe1_2 C17_2 40.86(14) . . ?
C13_2 Fe1_2 C17_2 124.49(14) . . ?
C10_2 Fe1_2 C17_2 158.56(15) . . ?
C15_2 Fe1_2 C17_2 67.75(14) . . ?
C14_2 Fe1_2 C16_2 67.91(14) . . ?
C12_2 Fe1_2 C16_2 124.77(14) . . ?
C11_2 Fe1_2 C16_2 108.20(14) . . ?
C18_2 Fe1_2 C16_2 68.28(15) . . ?
C13_2 Fe1_2 C16_2 160.86(14) . . ?
C10_2 Fe1_2 C16_2 122.68(14) . . ?
C15_2 Fe1_2 C16_2 40.34(14) . . ?
C17_2 Fe1_2 C16_2 40.13(15) . . ?
C14_2 Fe1_2 C9_2 106.19(13) . . ?
C12_2 Fe1_2 C9_2 68.85(12) . . ?
C11_2 Fe1_2 C9_2 69.31(12) . . ?
C18_2 Fe1_2 C9_2 122.31(13) . . ?
C13_2 Fe1_2 C9_2 40.89(11) . . ?
C10_2 Fe1_2 C9_2 40.76(11) . . ?
C15_2 Fe1_2 C9_2 121.09(13) . . ?
C17_2 Fe1_2 C9_2 159.94(14) . . ?
C16_2 Fe1_2 C9_2 157.39(14) . . ?

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
C19_1 N1_1 C3_1 N2_1 178.6(2) . . . . ?
C19_1 N1_1 C3_1 B1_31 5.5(4) . . . . ?
C4_1 N2_1 C3_1 N1_1 163.7(2) . . . . ?
C29_31 N2_1 C3_1 N1_1 -12.0(4) . . . . ?
C4_1 N2_1 C3_1 B1_31 -23.1(4) . . . . ?
C29_31 N2_1 C3_1 B1_31 161.3(2) . . . . ?
C3_1 N2_1 C4_1 C5_1 178.6(3) . . . . ?
C29_31 N2_1 C4_1 C5_1 -5.7(4) . . . . ?
C49_31 N4_1 C6_1 N3_1 176.8(3) . . . . ?
C8_1 N4_1 C6_1 N3_1 -5.2(3) . . . . ?
C49_31 N4_1 C6_1 B2_31 -6.7(5) . . . . ?
C8_1 N4_1 C6_1 B2_31 171.4(3) . . . . ?
C39_31 N3_1 C6_1 N4_1 -159.3(3) . . . . ?
C7_1 N3_1 C6_1 N4_1 -3.4(3) . . . . ?
C39_31 N3_1 C6_1 B2_31 24.3(4) . . . . ?
C7_1 N3_1 C6_1 B2_31 -179.8(3) . . . . ?
C6_1 N3_1 C7_1 C8_1 9.9(3) . . . . ?
C39_31 N3_1 C7_1 C8_1 167.5(2) . . . . ?
C6_1 N4_1 C8_1 C7_1 11.0(3) . . . . ?
C49_31 N4_1 C8_1 C7_1 -170.8(3) . . . . ?
N3_1 C7_1 C8_1 N4_1 -11.7(3) . . . . ?
B2_31 C2_1 C9_1 C10_1 -157.8(3) . . . . ?
B1_31 C2_1 C9_1 C10_1 -5.1(6) . . . . ?
B2_31 C2_1 C9_1 C13_1 26.3(5) . . . . ?
B1_31 C2_1 C9_1 C13_1 179.0(3) . . . . ?
B2_31 C2_1 C9_1 Fe1_1 113.1(3) . . . . ?
B1_31 C2_1 C9_1 Fe1_1 -94.2(4) . . . . ?
C13_1 C9_1 C10_1 C11_1 -1.5(3) . . . . ?
C2_1 C9_1 C10_1 C11_1 -178.0(3) . . . . ?
Fe1_1 C9_1 C10_1 C11_1 -59.1(2) . . . . ?
C13_1 C9_1 C10_1 Fe1_1 57.54(19) . . . . ?
C2_1 C9_1 C10_1 Fe1_1 -119.0(3) . . . . ?
C9_1 C10_1 C11_1 C12_1 0.8(3) . . . . ?
Fe1_1 C10_1 C11_1 C12_1 -59.4(2) . . . . ?
C9_1 C10_1 C11_1 Fe1_1 60.2(2) . . . . ?
C10_1 C11_1 C12_1 C13_1 0.3(3) . . . . ?
Fe1_1 C11_1 C12_1 C13_1 -59.2(2) . . . . ?
C10_1 C11_1 C12_1 Fe1_1 59.5(2) . . . . ?
C11_1 C12_1 C13_1 C9_1 -1.2(3) . . . . ?
Fe1_1 C12_1 C13_1 C9_1 -60.4(2) . . . . ?
C11_1 C12_1 C13_1 Fe1_1 59.1(2) . . . . ?
C10_1 C9_1 C13_1 C12_1 1.7(3) . . . . ?
C2_1 C9_1 C13_1 C12_1 178.4(3) . . . . ?
Fe1_1 C9_1 C13_1 C12_1 59.3(2) . . . . ?
C10_1 C9_1 C13_1 Fe1_1 -57.59(19) . . . . ?
C2_1 C9_1 C13_1 Fe1_1 119.1(3) . . . . ?
C18_1 C14_1 C15_1 C16_1 -0.1(3) . . . . ?
Fe1_1 C14_1 C15_1 C16_1 59.4(2) . . . . ?
C18_1 C14_1 C15_1 Fe1_1 -59.5(2) . . . . ?
C14_1 C15_1 C16_1 C17_1 0.0(3) . . . . ?
Fe1_1 C15_1 C16_1 C17_1 59.6(2) . . . . ?
C14_1 C15_1 C16_1 Fe1_1 -59.5(2) . . . . ?
C15_1 C16_1 C17_1 C18_1 0.0(3) . . . . ?
Fe1_1 C16_1 C17_1 C18_1 59.4(2) . . . . ?
C15_1 C16_1 C17_1 Fe1_1 -59.4(2) . . . . ?
C16_1 C17_1 C18_1 C14_1 -0.1(3) . . . . ?
Fe1_1 C17_1 C18_1 C14_1 58.9(2) . . . . ?
C16_1 C17_1 C18_1 Fe1_1 -59.1(2) . . . . ?
C15_1 C14_1 C18_1 C17_1 0.1(3) . . . . ?
Fe1_1 C14_1 C18_1 C17_1 -59.1(2) . . . . ?
C15_1 C14_1 C18_1 Fe1_1 59.3(2) . . . . ?
C3_1 N1_1 C19_1 C26_1 90.5(4) . . . . ?
C3_1 N1_1 C19_1 C20_1 -102.4(3) . . . . ?
C26_1 C19_1 C20_1 C23_1 -0.4(4) . . . . ?
N1_1 C19_1 C20_1 C23_1 -167.5(3) . . . . ?
C26_1 C19_1 C20_1 C21_1 177.2(3) . . . . ?
N1_1 C19_1 C20_1 C21_1 10.1(4) . . . . ?
C23_1 C20_1 C21_1 C22_1 -97.5(3) . . . . ?
C19_1 C20_1 C21_1 C22_1 84.9(4) . . . . ?
C19_1 C20_1 C23_1 C24_1 -1.8(5) . . . . ?
C21_1 C20_1 C23_1 C24_1 -179.5(3) . . . . ?
C20_1 C23_1 C24_1 C25_1 2.3(5) . . . . ?
C23_1 C24_1 C25_1 C26_1 -0.5(5) . . . . ?
C24_1 C25_1 C26_1 C19_1 -1.7(5) . . . . ?
C24_1 C25_1 C26_1 C27_3 -177.6(5) . . . . ?
C24_1 C25_1 C26_1 C27_31 165.7(7) . . . . ?
C20_1 C19_1 C26_1 C25_1 2.1(4) . . . . ?
N1_1 C19_1 C26_1 C25_1 169.1(3) . . . . ?
C20_1 C19_1 C26_1 C27_3 177.9(5) . . . . ?
N1_1 C19_1 C26_1 C27_3 -15.2(6) . . . . ?
C20_1 C19_1 C26_1 C27_31 -166.0(7) . . . . ?
N1_1 C19_1 C26_1 C27_31 0.9(8) . . . . ?
C25_1 C26_1 C27_3 C28_31 -32.4(9) . . . . ?
C19_1 C26_1 C27_3 C28_31 151.8(7) . . . . ?
C27_31 C26_1 C27_3 C28_31 80(5) . . . . ?
C25_1 C26_1 C27_3 C28_3 -84.6(8) . . . . ?
C19_1 C26_1 C27_3 C28_3 99.6(8) . . . . ?
C27_31 C26_1 C27_3 C28_3 28(4) . . . . ?
C26_1 C27_3 C28_3 C27_31 -58(7) . . . . ?
C28_31 C27_3 C28_3 C27_31 -170(8) . . . . ?
C26_1 C27_3 C28_3 C28_31 112.5(10) . . . . ?
C27_3 C28_3 C27_31 C28_31 9(7) . . . . ?
C28_31 C28_3 C27_31 C26_1 97.9(18) . . . . ?
C27_3 C28_3 C27_31 C26_1 107(8) . . . . ?
C25_1 C26_1 C27_31 C28_3 -60.3(19) . . . . ?
C19_1 C26_1 C27_31 C28_3 107.3(18) . . . . ?
C27_3 C26_1 C27_31 C28_3 -137(6) . . . . ?
C25_1 C26_1 C27_31 C28_31 2.0(15) . . . . ?
C19_1 C26_1 C27_31 C28_31 169.5(8) . . . . ?
C27_3 C26_1 C27_31 C28_31 -74(5) . . . . ?
C27_3 C28_3 C28_31 C27_31 -1.9(15) . . . . ?
C27_31 C28_3 C28_31 C27_3 1.9(15) . . . . ?
C26_1 C27_31 C28_31 C28_3 -117.7(14) . . . . ?
C28_3 C27_31 C28_31 C27_3 -174(5) . . . . ?
C26_1 C27_31 C28_31 C27_3 69(4) . . . . ?
C26_1 C27_3 C28_31 C28_3 -91.0(8) . . . . ?
C26_1 C27_3 C28_31 C27_31 -86(5) . . . . ?
C28_3 C27_3 C28_31 C27_31 5(4) . . . . ?
C4_1 N2_1 C29_31 C30_31 96.8(3) . . . . ?
C3_1 N2_1 C29_31 C30_31 -87.3(3) . . . . ?
C4_1 N2_1 C29_31 C36_31 -83.6(3) . . . . ?
C3_1 N2_1 C29_31 C36_31 92.2(3) . . . . ?
C36_31 C29_31 C30_31 C33_31 -1.2(4) . . . . ?
N2_1 C29_31 C30_31 C33_31 178.4(2) . . . . ?
C36_31 C29_31 C30_31 C31_31 178.1(3) . . . . ?
N2_1 C29_31 C30_31 C31_31 -2.4(4) . . . . ?
C33_31 C30_31 C31_31 C32_31 75.8(4) . . . . ?
C29_31 C30_31 C31_31 C32_31 -103.5(3) . . . . ?
C29_31 C30_31 C33_31 C34_31 1.2(4) . . . . ?
C31_31 C30_31 C33_31 C34_31 -178.1(3) . . . . ?
C30_31 C33_31 C34_31 C35_31 -0.4(5) . . . . ?
C33_31 C34_31 C35_31 C36_31 -0.3(5) . . . . ?
C34_31 C35_31 C36_31 C29_31 0.3(4) . . . . ?
C34_31 C35_31 C36_31 C37_31 179.7(3) . . . . ?
C30_31 C29_31 C36_31 C35_31 0.5(4) . . . . ?
N2_1 C29_31 C36_31 C35_31 -179.1(2) . . . . ?
C30_31 C29_31 C36_31 C37_31 -178.9(3) . . . . ?
N2_1 C29_31 C36_31 C37_31 1.6(4) . . . . ?
C35_31 C36_31 C37_31 C38_31 -73.2(4) . . . . ?
C29_31 C36_31 C37_31 C38_31 106.2(3) . . . . ?
C6_1 N3_1 C39_31 C40_31 -120.5(3) . . . . ?
C7_1 N3_1 C39_31 C40_31 85.2(3) . . . . ?
C6_1 N3_1 C39_31 C46_31 64.7(4) . . . . ?
C7_1 N3_1 C39_31 C46_31 -89.6(3) . . . . ?
C46_31 C39_31 C40_31 C43_31 -2.1(4) . . . . ?
N3_1 C39_31 C40_31 C43_31 -176.7(3) . . . . ?
C46_31 C39_31 C40_31 C41_31 176.8(3) . . . . ?
N3_1 C39_31 C40_31 C41_31 2.2(4) . . . . ?
C43_31 C40_31 C41_31 C42_31 -11.8(4) . . . . ?
C39_31 C40_31 C41_31 C42_31 169.4(3) . . . . ?
C39_31 C40_31 C43_31 C44_31 1.2(4) . . . . ?
C41_31 C40_31 C43_31 C44_31 -177.7(3) . . . . ?
C40_31 C43_31 C44_31 C45_31 0.1(5) . . . . ?
C43_31 C44_31 C45_31 C46_31 -0.6(5) . . . . ?
C44_31 C45_31 C46_31 C39_31 -0.3(5) . . . . ?
C44_31 C45_31 C46_31 C47_31 178.6(3) . . . . ?
C40_31 C39_31 C46_31 C45_31 1.7(4) . . . . ?
N3_1 C39_31 C46_31 C45_31 176.3(3) . . . . ?
C40_31 C39_31 C46_31 C47_31 -177.2(3) . . . . ?
N3_1 C39_31 C46_31 C47_31 -2.7(4) . . . . ?
C45_31 C46_31 C47_31 C48_31 -8.3(4) . . . . ?
C39_31 C46_31 C47_31 C48_31 170.6(3) . . . . ?
C6_1 N4_1 C49_31 C56_31 -102.9(3) . . . . ?
C8_1 N4_1 C49_31 C56_31 79.2(3) . . . . ?
C6_1 N4_1 C49_31 C50_31 81.4(4) . . . . ?
C8_1 N4_1 C49_31 C50_31 -96.5(3) . . . . ?
C56_31 C49_31 C50_31 C53_31 0.5(4) . . . . ?
N4_1 C49_31 C50_31 C53_31 176.0(3) . . . . ?
C56_31 C49_31 C50_31 C51_31 179.5(3) . . . . ?
N4_1 C49_31 C50_31 C51_31 -5.0(4) . . . . ?
C53_31 C50_31 C51_31 C52_31 -11.8(4) . . . . ?
C49_31 C50_31 C51_31 C52_31 169.2(3) . . . . ?
C49_31 C50_31 C53_31 C54_31 0.0(5) . . . . ?
C51_31 C50_31 C53_31 C54_31 -179.0(3) . . . . ?
C50_31 C53_31 C54_31 C55_31 -0.4(5) . . . . ?
C53_31 C54_31 C55_31 C56_31 0.3(5) . . . . ?
C50_31 C49_31 C56_31 C55_31 -0.6(4) . . . . ?
N4_1 C49_31 C56_31 C55_31 -176.2(3) . . . . ?
C50_31 C49_31 C56_31 C57_31 179.7(3) . . . . ?
N4_1 C49_31 C56_31 C57_31 4.1(4) . . . . ?
C54_31 C55_31 C56_31 C49_31 0.2(5) . . . . ?
C54_31 C55_31 C56_31 C57_31 179.9(3) . . . . ?
C49_31 C56_31 C57_31 C58_31 109.4(4) . . . . ?
C55_31 C56_31 C57_31 C58_31 -70.2(4) . . . . ?
C9_1 C2_1 B1_31 C3_1 -12.5(7) . . . . ?
B2_31 C2_1 B1_31 C3_1 148.6(4) . . . . ?
C9_1 C2_1 B1_31 C1_1 173.2(4) . . . . ?
B2_31 C2_1 B1_31 C1_1 -25.7(2) . . . . ?
C9_1 C2_1 B1_31 B2_31 -161.1(5) . . . . ?
N1_1 C3_1 B1_31 C2_1 153.3(3) . . . . ?
N2_1 C3_1 B1_31 C2_1 -19.1(5) . . . . ?
N1_1 C3_1 B1_31 C1_1 -33.5(4) . . . . ?
N2_1 C3_1 B1_31 C1_1 154.0(3) . . . . ?
N1_1 C3_1 B1_31 B2_31 -110.9(6) . . . . ?
N2_1 C3_1 B1_31 B2_31 76.7(7) . . . . ?
B2_31 C1_1 B1_31 C2_1 24.9(2) . . . . ?
B2_31 C1_1 B1_31 C3_1 -150.3(3) . . . . ?
C9_1 C2_1 B2_31 C1_1 -169.8(3) . . . . ?
B1_31 C2_1 B2_31 C1_1 26.3(2) . . . . ?
C9_1 C2_1 B2_31 C6_1 21.0(5) . . . . ?
B1_31 C2_1 B2_31 C6_1 -142.9(3) . . . . ?
C9_1 C2_1 B2_31 B1_31 163.9(4) . . . . ?
B1_31 C1_1 B2_31 C2_1 -25.1(2) . . . . ?
B1_31 C1_1 B2_31 C6_1 144.1(3) . . . . ?
N4_1 C6_1 B2_31 C2_1 -131.6(3) . . . . ?
N3_1 C6_1 B2_31 C2_1 44.4(5) . . . . ?
N4_1 C6_1 B2_31 C1_1 62.2(4) . . . . ?
N3_1 C6_1 B2_31 C1_1 -121.8(3) . . . . ?
N4_1 C6_1 B2_31 B1_31 148.7(5) . . . . ?
N3_1 C6_1 B2_31 B1_31 -35.4(7) . . . . ?
C3_1 B1_31 B2_31 C2_1 -117.3(7) . . . . ?
C1_1 B1_31 B2_31 C2_1 147.7(3) . . . . ?
C2_1 B1_31 B2_31 C1_1 -147.7(3) . . . . ?
C3_1 B1_31 B2_31 C1_1 94.9(6) . . . . ?
C2_1 B1_31 B2_31 C6_1 103.6(6) . . . . ?
C3_1 B1_31 B2_31 C6_1 -13.7(10) . . . . ?
C1_1 B1_31 B2_31 C6_1 -108.6(6) . . . . ?
C65 C60 C61 C62 -0.2(5) . . . . ?
C60 C61 C62 C63 0.4(5) . . . . ?
C61 C62 C63 C64 -0.1(5) . . . . ?
C62 C63 C64 C65 -0.4(5) . . . . ?
C61 C60 C65 C64 -0.3(5) . . . . ?
C63 C64 C65 C60 0.6(5) . . . . ?
C75 C70 C71 C72 0.0 . . . . ?
C70 C71 C72 C73 0.0 . . . . ?
C71 C72 C73 C74 0.0 . . . . ?
C72 C73 C74 C75 0.0 . . . . ?
C73 C74 C75 C70 0.0 . . . . ?
C71 C70 C75 C74 0.0 . . . . ?
C19_2 N1_2 C3_2 N2_2 180.0(2) . . . . ?
C19_2 N1_2 C3_2 B1_2 -5.9(4) . . . . ?
C4_2 N2_2 C3_2 N1_2 -166.2(3) . . . . ?
C29_2 N2_2 C3_2 N1_2 4.1(4) . . . . ?
C4_2 N2_2 C3_2 B1_2 19.6(4) . . . . ?
C29_2 N2_2 C3_2 B1_2 -170.1(3) . . . . ?
C3_2 N2_2 C4_2 C5_2 175.8(3) . . . . ?
C29_2 N2_2 C4_2 C5_2 5.4(4) . . . . ?
C39_2 N3_2 C6_2 N4_2 -178.4(3) . . . . ?
C7_2 N3_2 C6_2 N4_2 -3.5(4) . . . . ?
C39_2 N3_2 C6_2 B2_2 3.8(5) . . . . ?
C7_2 N3_2 C6_2 B2_2 178.6(3) . . . . ?
C49_2 N4_2 C6_2 N3_2 164.3(3) . . . . ?
C8_2 N4_2 C6_2 N3_2 -0.4(3) . . . . ?
C49_2 N4_2 C6_2 B2_2 -18.1(5) . . . . ?
C8_2 N4_2 C6_2 B2_2 177.2(3) . . . . ?
C6_2 N3_2 C7_2 C8_2 5.8(4) . . . . ?
C39_2 N3_2 C7_2 C8_2 -178.9(3) . . . . ?
C6_2 N4_2 C8_2 C7_2 3.9(3) . . . . ?
C49_2 N4_2 C8_2 C7_2 -162.2(3) . . . . ?
N3_2 C7_2 C8_2 N4_2 -5.4(3) . . . . ?
B2_2 C2_2 C9_2 C10_2 -28.0(5) . . . . ?
B1_2 C2_2 C9_2 C10_2 -178.3(4) . . . . ?
B2_2 C2_2 C9_2 C13_2 155.2(3) . . . . ?
B1_2 C2_2 C9_2 C13_2 4.9(6) . . . . ?
B2_2 C2_2 C9_2 Fe1_2 -115.3(4) . . . . ?
B1_2 C2_2 C9_2 Fe1_2 94.4(5) . . . . ?
C13_2 C9_2 C10_2 C11_2 -0.8(3) . . . . ?
C2_2 C9_2 C10_2 C11_2 -178.2(3) . . . . ?
Fe1_2 C9_2 C10_2 C11_2 -58.9(2) . . . . ?
C13_2 C9_2 C10_2 Fe1_2 58.0(2) . . . . ?
C2_2 C9_2 C10_2 Fe1_2 -119.4(3) . . . . ?
C9_2 C10_2 C11_2 C12_2 0.1(3) . . . . ?
Fe1_2 C10_2 C11_2 C12_2 -59.8(2) . . . . ?
C9_2 C10_2 C11_2 Fe1_2 59.9(2) . . . . ?
C10_2 C11_2 C12_2 C13_2 0.7(3) . . . . ?
Fe1_2 C11_2 C12_2 C13_2 -59.1(2) . . . . ?
C10_2 C11_2 C12_2 Fe1_2 59.8(2) . . . . ?
C11_2 C12_2 C13_2 C9_2 -1.2(3) . . . . ?
Fe1_2 C12_2 C13_2 C9_2 -60.3(2) . . . . ?
C11_2 C12_2 C13_2 Fe1_2 59.1(2) . . . . ?
C10_2 C9_2 C13_2 C12_2 1.2(3) . . . . ?
C2_2 C9_2 C13_2 C12_2 178.5(3) . . . . ?
Fe1_2 C9_2 C13_2 C12_2 59.3(2) . . . . ?
C10_2 C9_2 C13_2 Fe1_2 -58.1(2) . . . . ?
C2_2 C9_2 C13_2 Fe1_2 119.2(3) . . . . ?
C18_2 C14_2 C15_2 C16_2 0.3(4) . . . . ?
Fe1_2 C14_2 C15_2 C16_2 59.8(2) . . . . ?
C18_2 C14_2 C15_2 Fe1_2 -59.5(2) . . . . ?
C14_2 C15_2 C16_2 C17_2 -0.1(4) . . . . ?
Fe1_2 C15_2 C16_2 C17_2 59.3(2) . . . . ?
C14_2 C15_2 C16_2 Fe1_2 -59.4(2) . . . . ?
C15_2 C16_2 C17_2 C18_2 -0.1(4) . . . . ?
Fe1_2 C16_2 C17_2 C18_2 59.1(2) . . . . ?
C15_2 C16_2 C17_2 Fe1_2 -59.2(2) . . . . ?
C15_2 C14_2 C18_2 C17_2 -0.3(4) . . . . ?
Fe1_2 C14_2 C18_2 C17_2 -59.9(2) . . . . ?
C15_2 C14_2 C18_2 Fe1_2 59.6(2) . . . . ?
C16_2 C17_2 C18_2 C14_2 0.2(4) . . . . ?
Fe1_2 C17_2 C18_2 C14_2 59.8(2) . . . . ?
C16_2 C17_2 C18_2 Fe1_2 -59.6(2) . . . . ?
C3_2 N1_2 C19_2 C26_2 81.1(4) . . . . ?
C3_2 N1_2 C19_2 C20_2 -107.2(3) . . . . ?
C26_2 C19_2 C20_2 C23_2 0.6(4) . . . . ?
N1_2 C19_2 C20_2 C23_2 -171.1(3) . . . . ?
C26_2 C19_2 C20_2 C21_4 -175.3(3) . . . . ?
N1_2 C19_2 C20_2 C21_4 13.0(4) . . . . ?
C26_2 C19_2 C20_2 C21_41 166.5(13) . . . . ?
N1_2 C19_2 C20_2 C21_41 -5.2(14) . . . . ?
C23_2 C20_2 C21_4 C22_41 -77.3(18) . . . . ?
C19_2 C20_2 C21_4 C22_41 98.4(18) . . . . ?
C21_41 C20_2 C21_4 C22_41 -154(7) . . . . ?
C23_2 C20_2 C21_4 C22_4 3.2(6) . . . . ?
C19_2 C20_2 C21_4 C22_4 178.9(4) . . . . ?
C21_41 C20_2 C21_4 C22_4 -74(6) . . . . ?
C22_41 C21_4 C22_4 C21_41 -142(7) . . . . ?
C20_2 C21_4 C22_4 C21_41 83(6) . . . . ?
C20_2 C21_4 C22_4 C22_41 -134.5(12) . . . . ?
C21_4 C22_4 C21_41 C22_41 30(5) . . . . ?
C22_41 C22_4 C21_41 C20_2 -101(2) . . . . ?
C21_4 C22_4 C21_41 C20_2 -71(5) . . . . ?
C23_2 C20_2 C21_41 C22_41 -98(2) . . . . ?
C19_2 C20_2 C21_41 C22_41 96(3) . . . . ?
C21_4 C20_2 C21_41 C22_41 14(4) . . . . ?
C23_2 C20_2 C21_41 C22_4 -32(2) . . . . ?
C19_2 C20_2 C21_41 C22_4 161.8(14) . . . . ?
C21_4 C20_2 C21_41 C22_4 80(6) . . . . ?
C20_2 C21_4 C22_41 C21_41 148(9) . . . . ?
C22_4 C21_4 C22_41 C21_41 47(8) . . . . ?
C20_2 C21_4 C22_41 C22_4 100.8(15) . . . . ?
C22_4 C21_41 C22_41 C21_4 -128(9) . . . . ?
C20_2 C21_41 C22_41 C21_4 -21(6) . . . . ?
C20_2 C21_41 C22_41 C22_4 107(3) . . . . ?
C21_41 C22_4 C22_41 C21_4 11.7(19) . . . . ?
C21_4 C22_4 C22_41 C21_41 -11.7(19) . . . . ?
C19_2 C20_2 C23_2 C24_2 0.7(5) . . . . ?
C21_4 C20_2 C23_2 C24_2 176.4(4) . . . . ?
C21_41 C20_2 C23_2 C24_2 -165.6(13) . . . . ?
C20_2 C23_2 C24_2 C25_2 -1.3(5) . . . . ?
C23_2 C24_2 C25_2 C26_2 0.6(5) . . . . ?
C24_2 C25_2 C26_2 C19_2 0.7(5) . . . . ?
C24_2 C25_2 C26_2 C27_2 -179.2(3) . . . . ?
C20_2 C19_2 C26_2 C25_2 -1.3(4) . . . . ?
N1_2 C19_2 C26_2 C25_2 170.1(3) . . . . ?
C20_2 C19_2 C26_2 C27_2 178.5(3) . . . . ?
N1_2 C19_2 C26_2 C27_2 -10.1(4) . . . . ?
C25_2 C26_2 C27_2 C28_2 -12.8(4) . . . . ?
C19_2 C26_2 C27_2 C28_2 167.4(3) . . . . ?
C4_2 N2_2 C29_2 C36_2 79.2(3) . . . . ?
C3_2 N2_2 C29_2 C36_2 -91.5(3) . . . . ?
C4_2 N2_2 C29_2 C30_2 -99.4(3) . . . . ?
C3_2 N2_2 C29_2 C30_2 89.9(3) . . . . ?
C36_2 C29_2 C30_2 C33_2 0.4(4) . . . . ?
N2_2 C29_2 C30_2 C33_2 179.0(2) . . . . ?
C36_2 C29_2 C30_2 C31_2 -176.7(3) . . . . ?
N2_2 C29_2 C30_2 C31_2 1.9(4) . . . . ?
C33_2 C30_2 C31_2 C32_2 -80.2(4) . . . . ?
C29_2 C30_2 C31_2 C32_2 96.9(3) . . . . ?
C29_2 C30_2 C33_2 C34_2 0.0(4) . . . . ?
C31_2 C30_2 C33_2 C34_2 177.2(3) . . . . ?
C30_2 C33_2 C34_2 C35_2 -0.5(5) . . . . ?
C33_2 C34_2 C35_2 C36_2 0.6(5) . . . . ?
C34_2 C35_2 C36_2 C29_2 -0.1(4) . . . . ?
C34_2 C35_2 C36_2 C37_2 -178.9(3) . . . . ?
C30_2 C29_2 C36_2 C35_2 -0.4(4) . . . . ?
N2_2 C29_2 C36_2 C35_2 -178.9(3) . . . . ?
C30_2 C29_2 C36_2 C37_2 178.3(3) . . . . ?
N2_2 C29_2 C36_2 C37_2 -0.2(4) . . . . ?
C35_2 C36_2 C37_2 C38_2 65.5(4) . . . . ?
C29_2 C36_2 C37_2 C38_2 -113.2(3) . . . . ?
C6_2 N3_2 C39_2 C40_2 -90.5(4) . . . . ?
C7_2 N3_2 C39_2 C40_2 95.0(4) . . . . ?
C6_2 N3_2 C39_2 C46_2 93.5(4) . . . . ?
C7_2 N3_2 C39_2 C46_2 -81.0(4) . . . . ?
C46_2 C39_2 C40_2 C43_2 1.2(5) . . . . ?
N3_2 C39_2 C40_2 C43_2 -174.6(3) . . . . ?
C46_2 C39_2 C40_2 C41_2 -177.1(3) . . . . ?
N3_2 C39_2 C40_2 C41_2 7.2(5) . . . . ?
C39_2 C40_2 C41_2 C42_2 173.4(3) . . . . ?
C43_2 C40_2 C41_2 C42_2 -4.8(5) . . . . ?
C39_2 C40_2 C43_2 C44_2 -0.3(5) . . . . ?
C41_2 C40_2 C43_2 C44_2 177.9(3) . . . . ?
C40_2 C43_2 C44_2 C45_2 -0.9(6) . . . . ?
C43_2 C44_2 C45_2 C46_2 1.4(6) . . . . ?
C44_2 C45_2 C46_2 C39_2 -0.6(5) . . . . ?
C44_2 C45_2 C46_2 C47_2 -179.5(4) . . . . ?
C40_2 C39_2 C46_2 C45_2 -0.7(5) . . . . ?
N3_2 C39_2 C46_2 C45_2 175.1(3) . . . . ?
C40_2 C39_2 C46_2 C47_2 178.2(3) . . . . ?
N3_2 C39_2 C46_2 C47_2 -6.0(5) . . . . ?
C45_2 C46_2 C47_2 C48_2 41.1(5) . . . . ?
C39_2 C46_2 C47_2 C48_2 -137.8(4) . . . . ?
C6_2 N4_2 C49_2 C50_2 121.7(3) . . . . ?
C8_2 N4_2 C49_2 C50_2 -74.5(4) . . . . ?
C6_2 N4_2 C49_2 C56_2 -63.5(4) . . . . ?
C8_2 N4_2 C49_2 C56_2 100.2(3) . . . . ?
C56_2 C49_2 C50_2 C53_2 1.7(5) . . . . ?
N4_2 C49_2 C50_2 C53_2 176.2(3) . . . . ?
C56_2 C49_2 C50_2 C51_2 -176.1(3) . . . . ?
N4_2 C49_2 C50_2 C51_2 -1.7(5) . . . . ?
C49_2 C50_2 C51_2 C52_2 -157.6(3) . . . . ?
C53_2 C50_2 C51_2 C52_2 24.6(5) . . . . ?
C49_2 C50_2 C53_2 C54_2 -0.9(5) . . . . ?
C51_2 C50_2 C53_2 C54_2 177.0(3) . . . . ?
C50_2 C53_2 C54_2 C55_2 -0.5(5) . . . . ?
C53_2 C54_2 C55_2 C56_2 1.2(5) . . . . ?
C50_2 C49_2 C56_2 C55_2 -1.1(5) . . . . ?
N4_2 C49_2 C56_2 C55_2 -175.6(3) . . . . ?
C50_2 C49_2 C56_2 C57_2 177.5(3) . . . . ?
N4_2 C49_2 C56_2 C57_2 2.9(5) . . . . ?
C54_2 C55_2 C56_2 C49_2 -0.4(5) . . . . ?
C54_2 C55_2 C56_2 C57_2 -178.9(3) . . . . ?
C49_2 C56_2 C57_2 C58_2 -172.6(3) . . . . ?
C55_2 C56_2 C57_2 C58_2 5.8(5) . . . . ?
C9_2 C2_2 B1_2 C1_2 -176.3(4) . . . . ?
B2_2 C2_2 B1_2 C1_2 24.3(2) . . . . ?
C9_2 C2_2 B1_2 C3_2 9.0(7) . . . . ?
B2_2 C2_2 B1_2 C3_2 -150.4(4) . . . . ?
C9_2 C2_2 B1_2 B2_2 159.4(5) . . . . ?
B2_2 C1_2 B1_2 C2_2 -23.1(2) . . . . ?
B2_2 C1_2 B1_2 C3_2 152.4(3) . . . . ?
N1_2 C3_2 B1_2 C2_2 -145.6(3) . . . . ?
N2_2 C3_2 B1_2 C2_2 28.1(5) . . . . ?
N1_2 C3_2 B1_2 C1_2 40.8(4) . . . . ?
N2_2 C3_2 B1_2 C1_2 -145.5(3) . . . . ?
N1_2 C3_2 B1_2 B2_2 118.7(7) . . . . ?
N2_2 C3_2 B1_2 B2_2 -67.6(8) . . . . ?
C9_2 C2_2 B2_2 C1_2 173.4(3) . . . . ?
B1_2 C2_2 B2_2 C1_2 -24.5(2) . . . . ?
C9_2 C2_2 B2_2 C6_2 -16.1(6) . . . . ?
B1_2 C2_2 B2_2 C6_2 146.0(4) . . . . ?
C9_2 C2_2 B2_2 B1_2 -162.1(4) . . . . ?
B1_2 C1_2 B2_2 C2_2 23.5(2) . . . . ?
B1_2 C1_2 B2_2 C6_2 -147.5(3) . . . . ?
N3_2 C6_2 B2_2 C2_2 133.9(3) . . . . ?
N4_2 C6_2 B2_2 C2_2 -43.5(5) . . . . ?
N3_2 C6_2 B2_2 C1_2 -57.9(4) . . . . ?
N4_2 C6_2 B2_2 C1_2 124.7(3) . . . . ?
N3_2 C6_2 B2_2 B1_2 -141.5(5) . . . . ?
N4_2 C6_2 B2_2 B1_2 41.1(8) . . . . ?
C1_2 B1_2 B2_2 C2_2 -149.9(3) . . . . ?
C3_2 B1_2 B2_2 C2_2 116.0(7) . . . . ?
C2_2 B1_2 B2_2 C1_2 149.9(3) . . . . ?
C3_2 B1_2 B2_2 C1_2 -94.1(7) . . . . ?
C2_2 B1_2 B2_2 C6_2 -106.8(6) . . . . ?
C1_2 B1_2 B2_2 C6_2 103.3(6) . . . . ?
C3_2 B1_2 B2_2 C6_2 9.2(12) . . . . ?

_refine_diff_density_max         0.568
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.062


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_ToBr024
_database_code_depnum_ccdc_archive 'CCDC 1907162'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2019-05-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT413_ToBr024             
;
PROBLEM: Short Inter XH3 .. XHn     H45      ..H40A_11  .       2.05 Ang.
RESPONSE: Disorder
;
_vrf_PLAT911_ToBr024             
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         10 Report
RESPONSE: Reflection possibly affected by beamstop
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H70 B2 N4'
_chemical_formula_sum            'C60 H70 B2 N4'
_chemical_formula_weight         868.82

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'
B B 0.0013 0.0007 '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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   11.5634(5)
_cell_length_b                   22.8149(8)
_cell_length_c                   18.8309(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.871(2)
_cell_angle_gamma                90
_cell_volume                     4894.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9157
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      26.70


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_F_000             1872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.401
_exptl_crystal_size_mid          0.374
_exptl_crystal_size_min          0.256
_exptl_absorpt_coefficient_mu    0.067
_shelx_estimated_absorpt_T_min   0.973
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7082
_exptl_absorpt_correction_T_max  0.7454
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 0.00 0.1010
1.00 0.00 0.00 0.1440
-1.00 1.00 0.00 0.1320
1.00 1.00 -1.00 0.1670
-1.00 -1.00 1.00 0.1440
1.00 0.00 -1.00 0.1620
-1.00 0.00 1.00 0.1390
-1.00 1.00 1.00 0.1420
1.00 -1.00 -1.00 0.2110
0.00 1.00 -1.00 0.2080
0.00 -1.00 1.00 0.1600
0.00 0.00 -1.00 0.1740
0.00 1.00 1.00 0.1470
0.00 0.00 1.00 0.1140
0.00 -1.00 -1.00 0.1520
0.00 1.00 0.00 0.1870
0.00 -1.00 0.00 0.1600
-1.00 -1.00 -1.00 0.1150
1.00 1.00 1.00 0.1580
1.00 0.00 1.00 0.1180
-1.00 0.00 -1.00 0.1330
-1.00 1.00 -1.00 0.1580
1.00 1.00 0.00 0.1750
-1.00 -1.00 0.00 0.1260

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            99835
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.096
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9636
_reflns_number_gt                7840
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.

The compound presents one twofold disordered ethyl group in C39 C40 modelled in a 77:23 ratio without further restraints. The two most disagreeable reflexions were omitted.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0509P)²+2.7812P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9636
_refine_ls_number_parameters     618
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1246
_refine_ls_wR_factor_gt          0.1135
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.79954(12) 0.49653(5) 0.71735(7) 0.0262(3) Uani 1 1 d . . . . .
N2 N 0.84571(12) 0.57811(5) 0.60360(7) 0.0265(3) Uani 1 1 d . . . . .
N3 N 0.55237(12) 0.69817(6) 0.81444(7) 0.0282(3) Uani 1 1 d . . . . .
N4 N 0.71372(12) 0.74471(6) 0.80316(7) 0.0278(3) Uani 1 1 d . . . . .
C1 C 0.64289(14) 0.57634(7) 0.75123(8) 0.0265(3) Uani 1 1 d . . . . .
H1 H 0.5608 0.5685 0.7263 0.032 Uiso 1 1 calc R U . . .
C2 C 0.72518(14) 0.64728(6) 0.66547(8) 0.0252(3) Uani 1 1 d . . . . .
C3 C 0.73631(14) 0.58501(6) 0.63505(8) 0.0252(3) Uani 1 1 d . . . . .
C4 C 0.93491(14) 0.54053(7) 0.64408(9) 0.0293(3) Uani 1 1 d . . . . .
H4A H 0.9753 0.5621 0.6869 0.035 Uiso 1 1 calc R U . . .
H4AB H 0.9941 0.5309 0.6136 0.035 Uiso 1 1 calc R U . . .
C5 C 0.88432(15) 0.48390(7) 0.66866(9) 0.0310(4) Uani 1 1 d . . . . .
H5A H 0.8445 0.4619 0.6261 0.037 Uiso 1 1 calc R U . . .
H5AB H 0.9487 0.4592 0.6941 0.037 Uiso 1 1 calc R U . . .
C6 C 0.64782(14) 0.69719(6) 0.78138(8) 0.0247(3) Uani 1 1 d . . . . .
C7 C 0.54597(16) 0.75350(7) 0.85446(10) 0.0357(4) Uani 1 1 d . . . . .
H7A H 0.5219 0.7464 0.9017 0.043 Uiso 1 1 calc R U . . .
H7AB H 0.4908 0.7816 0.8265 0.043 Uiso 1 1 calc R U . . .
C8 C 0.67099(16) 0.77518(7) 0.86336(9) 0.0337(4) Uani 1 1 d . . . . .
H8A H 0.6742 0.8183 0.8581 0.040 Uiso 1 1 calc R U . . .
H8AB H 0.7167 0.7636 0.9106 0.040 Uiso 1 1 calc R U . . .
C9 C 0.65233(14) 0.55605(6) 0.82842(8) 0.0257(3) Uani 1 1 d . . . . .
C10 C 0.58240(15) 0.51016(7) 0.84681(9) 0.0301(3) Uani 1 1 d . . . . .
H10 H 0.5254 0.4930 0.8104 0.036 Uiso 1 1 calc R U . . .
C11 C 0.59443(16) 0.48921(7) 0.91671(9) 0.0350(4) Uani 1 1 d . . . . .
H11 H 0.5462 0.4579 0.9275 0.042 Uiso 1 1 calc R U . . .
C12 C 0.67613(17) 0.51352(8) 0.97107(9) 0.0364(4) Uani 1 1 d . . . . .
H12 H 0.6848 0.4990 1.0190 0.044 Uiso 1 1 calc R U . . .
C13 C 0.74500(16) 0.55942(7) 0.95425(9) 0.0355(4) Uani 1 1 d . . . . .
H13 H 0.8011 0.5768 0.9909 0.043 Uiso 1 1 calc R U . . .
C14 C 0.73245(15) 0.58004(7) 0.88415(9) 0.0310(4) Uani 1 1 d . . . . .
H14 H 0.7803 0.6117 0.8739 0.037 Uiso 1 1 calc R U . . .
C15 C 0.76611(14) 0.69688(6) 0.62469(8) 0.0249(3) Uani 1 1 d . . . . .
C16 C 0.88679(15) 0.70465(7) 0.62449(9) 0.0292(3) Uani 1 1 d . . . . .
H16 H 0.9413 0.6786 0.6518 0.035 Uiso 1 1 calc R U . . .
C17 C 0.92826(16) 0.74899(7) 0.58580(9) 0.0350(4) Uani 1 1 d . . . . .
H17 H 1.0102 0.7529 0.5865 0.042 Uiso 1 1 calc R U . . .
C18 C 0.85101(17) 0.78785(8) 0.54597(9) 0.0373(4) Uani 1 1 d . . . . .
H18 H 0.8796 0.8183 0.5192 0.045 Uiso 1 1 calc R U . . .
C19 C 0.73205(17) 0.78197(7) 0.54557(9) 0.0364(4) Uani 1 1 d . . . . .
H19 H 0.6786 0.8089 0.5192 0.044 Uiso 1 1 calc R U . . .
C20 C 0.69013(15) 0.73651(7) 0.58390(8) 0.0302(3) Uani 1 1 d . . . . .
H20 H 0.6079 0.7325 0.5822 0.036 Uiso 1 1 calc R U . . .
C21 C 0.81600(15) 0.57235(7) 0.52820(8) 0.0294(4) Uani 1 1 d . . . . .
C22 C 0.69579(16) 0.56464(7) 0.50601(9) 0.0325(4) Uani 1 1 d . . . . .
C23 C 0.63643(15) 0.56349(7) 0.57158(9) 0.0323(4) Uani 1 1 d . . . . .
H23 H 0.6199 0.5215 0.5813 0.039 Uiso 1 1 calc R U . . .
C24 C 0.51986(16) 0.59587(9) 0.56165(10) 0.0397(4) Uani 1 1 d . . . . .
H24A H 0.4636 0.5764 0.5243 0.060 Uiso 1 1 calc R U . . .
H24B H 0.5313 0.6364 0.5472 0.060 Uiso 1 1 calc R U . . .
H24C H 0.4895 0.5957 0.6072 0.060 Uiso 1 1 calc R U . . .
C25 C 0.64791(18) 0.55687(8) 0.43430(10) 0.0409(4) Uani 1 1 d . . . . .
H25 H 0.5661 0.5504 0.4199 0.049 Uiso 1 1 calc R U . . .
C26 C 0.72232(19) 0.55869(9) 0.38343(10) 0.0456(5) Uani 1 1 d . . . . .
H26 H 0.6918 0.5521 0.3339 0.055 Uiso 1 1 calc R U . . .
C27 C 0.84002(18) 0.57007(8) 0.40495(10) 0.0412(4) Uani 1 1 d . . . . .
H27 H 0.8885 0.5727 0.3692 0.049 Uiso 1 1 calc R U . . .
C28 C 0.89190(16) 0.57798(7) 0.47787(9) 0.0342(4) Uani 1 1 d . . . . .
C29 C 1.01840(17) 0.59576(8) 0.49991(10) 0.0407(4) Uani 1 1 d . . . . .
H29A H 1.0692 0.5615 0.4957 0.049 Uiso 1 1 calc R U . . .
H29B H 1.0318 0.6080 0.5511 0.049 Uiso 1 1 calc R U . . .
C30 C 1.0535(2) 0.64588(9) 0.45400(12) 0.0507(5) Uani 1 1 d . . . . .
H30A H 1.1353 0.6569 0.4717 0.076 Uiso 1 1 calc R U . . .
H30B H 1.0024 0.6797 0.4571 0.076 Uiso 1 1 calc R U . . .
H30C H 1.0454 0.6331 0.4037 0.076 Uiso 1 1 calc R U . . .
C31 C 0.79955(14) 0.45446(6) 0.77446(9) 0.0267(3) Uani 1 1 d . . . . .
C32 C 0.88603(16) 0.45833(7) 0.83578(9) 0.0328(4) Uani 1 1 d . . . . .
C33 C 0.88654(17) 0.41701(7) 0.89057(9) 0.0359(4) Uani 1 1 d . . . . .
H33 H 0.9451 0.4190 0.9326 0.043 Uiso 1 1 calc R U . . .
C34 C 0.80262(16) 0.37312(7) 0.88431(9) 0.0348(4) Uani 1 1 d . . . . .
H34 H 0.8038 0.3451 0.9218 0.042 Uiso 1 1 calc R U . . .
C35 C 0.71760(16) 0.37021(7) 0.82355(10) 0.0347(4) Uani 1 1 d . . . . .
H35 H 0.6599 0.3402 0.8198 0.042 Uiso 1 1 calc R U . . .
C36 C 0.71427(15) 0.41040(7) 0.76732(9) 0.0302(3) Uani 1 1 d . . . . .
C37 C 0.62120(17) 0.40475(8) 0.70141(10) 0.0403(4) Uani 1 1 d . . . . .
H37A H 0.5991 0.4444 0.6823 0.048 Uiso 1 1 calc R U . . .
H37B H 0.5506 0.3865 0.7152 0.048 Uiso 1 1 calc R U . . .
C38 C 0.6606(2) 0.36820(11) 0.64240(11) 0.0588(6) Uani 1 1 d . . . . .
H38A H 0.5944 0.3626 0.6029 0.088 Uiso 1 1 calc R U . . .
H38B H 0.6884 0.3299 0.6620 0.088 Uiso 1 1 calc R U . . .
H38C H 0.7244 0.3885 0.6243 0.088 Uiso 1 1 calc R U . . .
C39_1 C 0.9798(3) 0.50631(17) 0.8376(2) 0.0303(7) Uani 0.766(6) 1 d . . P A 1
H39A_1 H 1.0316 0.4958 0.8028 0.036 Uiso 0.766(6) 1 calc R U P A 1
H39B_1 H 0.9402 0.5436 0.8212 0.036 Uiso 0.766(6) 1 calc R U P A 1
C40_1 C 1.0542(2) 0.51613(13) 0.90971(14) 0.0479(9) Uani 0.766(6) 1 d . . P A 1
H40A_1 H 1.1066 0.5495 0.9070 0.072 Uiso 0.766(6) 1 calc R U P A 1
H40B_1 H 1.1010 0.4810 0.9241 0.072 Uiso 0.766(6) 1 calc R U P A 1
H40C_1 H 1.0037 0.5243 0.9453 0.072 Uiso 0.766(6) 1 calc R U P A 1
C39_11 C 0.9572(14) 0.5098(7) 0.8621(7) 0.041(3) Uani 0.234(6) 1 d . . P A -1
H39A_11 H 0.9523 0.5174 0.9133 0.050 Uiso 0.234(6) 1 calc R U P A -1
H39B_11 H 0.9283 0.5449 0.8336 0.050 Uiso 0.234(6) 1 calc R U P A -1
C40_11 C 1.0802(8) 0.4969(4) 0.8543(5) 0.048(3) Uiso 0.234(6) 1 d . . P A -1
H40A_11 H 1.1299 0.5307 0.8706 0.072 Uiso 0.234(6) 1 calc R U P A -1
H40B_11 H 1.0836 0.4888 0.8036 0.072 Uiso 0.234(6) 1 calc R U P A -1
H40C_11 H 1.1082 0.4626 0.8836 0.072 Uiso 0.234(6) 1 calc R U P A -1
C41 C 0.44826(14) 0.66256(7) 0.79566(9) 0.0305(4) Uani 1 1 d . . . . .
C42 C 0.38208(15) 0.66572(8) 0.72577(9) 0.0349(4) Uani 1 1 d . . . . .
C43 C 0.28523(17) 0.62888(10) 0.70896(11) 0.0467(5) Uani 1 1 d . . . . .
H43 H 0.2404 0.6294 0.6617 0.056 Uiso 1 1 calc R U . . .
C44 C 0.25333(18) 0.59140(11) 0.76043(12) 0.0551(6) Uani 1 1 d . . . . .
H44 H 0.1891 0.5653 0.7477 0.066 Uiso 1 1 calc R U . . .
C45 C 0.31455(17) 0.59199(10) 0.82974(11) 0.0476(5) Uani 1 1 d . . . . .
H45 H 0.2900 0.5673 0.8650 0.057 Uiso 1 1 calc R U . . .
C46 C 0.41201(15) 0.62814(8) 0.84936(9) 0.0346(4) Uani 1 1 d . . . . .
C47 C 0.41410(16) 0.70863(8) 0.67113(10) 0.0378(4) Uani 1 1 d . . . . .
H47A H 0.4876 0.6951 0.6561 0.045 Uiso 1 1 calc R U . . .
H47B H 0.4305 0.7471 0.6950 0.045 Uiso 1 1 calc R U . . .
C48 C 0.32222(19) 0.71720(10) 0.60419(11) 0.0522(5) Uani 1 1 d . . . . .
H48A H 0.3479 0.7481 0.5742 0.078 Uiso 1 1 calc R U . . .
H48B H 0.2476 0.7285 0.6183 0.078 Uiso 1 1 calc R U . . .
H48C H 0.3118 0.6805 0.5768 0.078 Uiso 1 1 calc R U . . .
C49 C 0.47228(16) 0.62907(8) 0.92701(9) 0.0357(4) Uani 1 1 d . . . . .
H49A H 0.5487 0.6494 0.9304 0.043 Uiso 1 1 calc R U . . .
H49B H 0.4881 0.5883 0.9439 0.043 Uiso 1 1 calc R U . . .
C50 C 0.3989(2) 0.65984(10) 0.97625(11) 0.0514(5) Uani 1 1 d . . . . .
H50A H 0.4421 0.6599 1.0258 0.077 Uiso 1 1 calc R U . . .
H50B H 0.3244 0.6390 0.9746 0.077 Uiso 1 1 calc R U . . .
H50C H 0.3833 0.7003 0.9599 0.077 Uiso 1 1 calc R U . . .
C51 C 0.81789(14) 0.76744(7) 0.78046(8) 0.0266(3) Uani 1 1 d . . . . .
C52 C 0.80322(16) 0.81849(7) 0.73760(8) 0.0314(4) Uani 1 1 d . . . . .
C53 C 0.90366(18) 0.84462(7) 0.72092(9) 0.0365(4) Uani 1 1 d . . . . .
H53 H 0.8966 0.8792 0.6924 0.044 Uiso 1 1 calc R U . . .
C54 C 1.01370(17) 0.82123(8) 0.74496(9) 0.0380(4) Uani 1 1 d . . . . .
H54 H 1.0812 0.8395 0.7323 0.046 Uiso 1 1 calc R U . . .
C55 C 1.02592(16) 0.77163(8) 0.78723(9) 0.0337(4) Uani 1 1 d . . . . .
H55 H 1.1019 0.7558 0.8032 0.040 Uiso 1 1 calc R U . . .
C56 C 0.92829(15) 0.74418(7) 0.80697(8) 0.0283(3) Uani 1 1 d . . . . .
C57 C 0.68216(18) 0.84342(8) 0.71151(10) 0.0414(4) Uani 1 1 d . . . . .
H57A H 0.6452 0.8519 0.7541 0.050 Uiso 1 1 calc R U . . .
H57B H 0.6342 0.8130 0.6828 0.050 Uiso 1 1 calc R U . . .
C58 C 0.6776(2) 0.89883(10) 0.66616(12) 0.0612(7) Uani 1 1 d . . . . .
H58A H 0.5960 0.9120 0.6532 0.092 Uiso 1 1 calc R U . . .
H58B H 0.7094 0.8906 0.6222 0.092 Uiso 1 1 calc R U . . .
H58C H 0.7245 0.9296 0.6938 0.092 Uiso 1 1 calc R U . . .
C59 C 0.94176(15) 0.69106(7) 0.85564(9) 0.0323(4) Uani 1 1 d . . . . .
H59A H 0.9238 0.6557 0.8253 0.039 Uiso 1 1 calc R U . . .
H59B H 0.8825 0.6935 0.8877 0.039 Uiso 1 1 calc R U . . .
C60 C 1.06184(18) 0.68298(9) 0.90217(11) 0.0484(5) Uani 1 1 d . . . . .
H60A H 1.0589 0.6503 0.9356 0.073 Uiso 1 1 calc R U . . .
H60B H 1.0841 0.7189 0.9296 0.073 Uiso 1 1 calc R U . . .
H60C H 1.1200 0.6745 0.8713 0.073 Uiso 1 1 calc R U . . .
B1 B 0.72932(15) 0.54693(7) 0.70466(9) 0.0245(4) Uani 1 1 d . . . . .
B2 B 0.67623(15) 0.64410(7) 0.73192(9) 0.0241(3) 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
N1 B1 1.404(2) . ?
N1 C31 1.4414(19) . ?
N1 C5 1.481(2) . ?
N2 C21 1.409(2) . ?
N2 C4 1.453(2) . ?
N2 C3 1.4943(19) . ?
N3 C6 1.357(2) . ?
N3 C41 1.445(2) . ?
N3 C7 1.478(2) . ?
N4 C6 1.348(2) . ?
N4 C51 1.442(2) . ?
N4 C8 1.485(2) . ?
C1 C9 1.512(2) . ?
C1 B1 1.587(2) . ?
C1 B2 1.649(2) . ?
C1 H1 1.0000 . ?
C2 B2 1.461(2) . ?
C2 C15 1.490(2) . ?
C2 C3 1.545(2) . ?
C3 B1 1.586(2) . ?
C3 C23 1.591(2) . ?
C4 C5 1.523(2) . ?
C4 H4A 0.9900 . ?
C4 H4AB 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5AB 0.9900 . ?
C6 B2 1.596(2) . ?
C7 C8 1.510(3) . ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
C9 C14 1.388(2) . ?
C9 C10 1.402(2) . ?
C10 C11 1.385(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.385(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(2) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.396(2) . ?
C15 C16 1.407(2) . ?
C16 C17 1.380(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.381(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.397(2) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.392(2) . ?
C21 C28 1.404(2) . ?
C22 C25 1.380(2) . ?
C22 C23 1.512(2) . ?
C23 C24 1.520(2) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.394(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.377(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.413(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.506(3) . ?
C29 C30 1.530(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.395(2) . ?
C31 C36 1.399(2) . ?
C32 C33 1.397(2) . ?
C32 C39_11 1.470(15) . ?
C32 C39_1 1.537(4) . ?
C33 C34 1.385(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.376(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.396(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.502(2) . ?
C37 C38 1.520(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39_1 C39_11 0.574(12) . ?
C39_1 C40_11 1.169(10) . ?
C39_1 C40_1 1.495(5) . ?
C39_1 H39A_1 0.9900 . ?
C39_1 H39B_1 0.9900 . ?
C40_1 C40_11 1.217(9) . ?
C40_1 C39_11 1.318(16) . ?
C40_1 H40A_1 0.9800 . ?
C40_1 H40B_1 0.9800 . ?
C40_1 H40C_1 0.9800 . ?
C39_11 C40_11 1.484(18) . ?
C39_11 H39A_11 0.9900 . ?
C39_11 H39B_11 0.9900 . ?
C40_11 H40A_11 0.9800 . ?
C40_11 H40B_11 0.9800 . ?
C40_11 H40C_11 0.9800 . ?
C41 C46 1.400(2) . ?
C41 C42 1.406(2) . ?
C42 C43 1.393(3) . ?
C42 C47 1.512(2) . ?
C43 C44 1.389(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.374(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.394(3) . ?
C45 H45 0.9500 . ?
C46 C49 1.508(2) . ?
C47 C48 1.516(3) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.530(2) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C56 1.394(2) . ?
C51 C52 1.411(2) . ?
C52 C53 1.388(3) . ?
C52 C57 1.513(3) . ?
C53 C54 1.383(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.377(2) . ?
C54 H54 0.9500 . ?
C55 C56 1.396(2) . ?
C55 H55 0.9500 . ?
C56 C59 1.511(2) . ?
C57 C58 1.521(3) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.521(3) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 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
B1 N1 C31 126.75(13) . . ?
B1 N1 C5 118.61(13) . . ?
C31 N1 C5 114.64(12) . . ?
C21 N2 C4 120.15(13) . . ?
C21 N2 C3 109.42(13) . . ?
C4 N2 C3 115.30(12) . . ?
C6 N3 C41 125.96(13) . . ?
C6 N3 C7 111.33(13) . . ?
C41 N3 C7 119.49(13) . . ?
C6 N4 C51 131.03(13) . . ?
C6 N4 C8 111.35(13) . . ?
C51 N4 C8 117.53(13) . . ?
C9 C1 B1 116.96(13) . . ?
C9 C1 B2 121.21(13) . . ?
B1 C1 B2 94.67(12) . . ?
C9 C1 H1 107.6 . . ?
B1 C1 H1 107.6 . . ?
B2 C1 H1 107.6 . . ?
B2 C2 C15 133.10(14) . . ?
B2 C2 C3 109.93(13) . . ?
C15 C2 C3 116.96(12) . . ?
N2 C3 C2 111.94(12) . . ?
N2 C3 B1 115.87(13) . . ?
C2 C3 B1 100.25(12) . . ?
N2 C3 C23 102.98(12) . . ?
C2 C3 C23 117.80(13) . . ?
B1 C3 C23 108.58(13) . . ?
N2 C4 C5 112.65(13) . . ?
N2 C4 H4A 109.1 . . ?
C5 C4 H4A 109.1 . . ?
N2 C4 H4AB 109.1 . . ?
C5 C4 H4AB 109.1 . . ?
H4A C4 H4AB 107.8 . . ?
N1 C5 C4 110.65(13) . . ?
N1 C5 H5A 109.5 . . ?
C4 C5 H5A 109.5 . . ?
N1 C5 H5AB 109.5 . . ?
C4 C5 H5AB 109.5 . . ?
H5A C5 H5AB 108.1 . . ?
N4 C6 N3 107.99(13) . . ?
N4 C6 B2 128.73(14) . . ?
N3 C6 B2 123.04(14) . . ?
N3 C7 C8 101.87(13) . . ?
N3 C7 H7A 111.4 . . ?
C8 C7 H7A 111.4 . . ?
N3 C7 H7AB 111.4 . . ?
C8 C7 H7AB 111.4 . . ?
H7A C7 H7AB 109.3 . . ?
N4 C8 C7 101.51(13) . . ?
N4 C8 H8A 111.5 . . ?
C7 C8 H8A 111.5 . . ?
N4 C8 H8AB 111.5 . . ?
C7 C8 H8AB 111.5 . . ?
H8A C8 H8AB 109.3 . . ?
C14 C9 C10 116.51(14) . . ?
C14 C9 C1 122.36(14) . . ?
C10 C9 C1 121.10(14) . . ?
C11 C10 C9 121.62(16) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C12 C11 C10 120.61(16) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 118.69(16) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C12 C13 C14 120.29(16) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C9 122.27(15) . . ?
C13 C14 H14 118.9 . . ?
C9 C14 H14 118.9 . . ?
C20 C15 C16 116.61(14) . . ?
C20 C15 C2 123.38(15) . . ?
C16 C15 C2 119.99(14) . . ?
C17 C16 C15 121.89(16) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C16 C17 C18 120.35(16) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C19 C18 C17 119.36(15) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C18 C19 C20 120.19(16) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C15 C20 C19 121.59(16) . . ?
C15 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C22 C21 C28 121.09(15) . . ?
C22 C21 N2 111.90(14) . . ?
C28 C21 N2 126.82(16) . . ?
C25 C22 C21 121.49(16) . . ?
C25 C22 C23 129.38(17) . . ?
C21 C22 C23 109.06(14) . . ?
C22 C23 C24 114.09(14) . . ?
C22 C23 C3 103.61(13) . . ?
C24 C23 C3 117.16(14) . . ?
C22 C23 H23 107.1 . . ?
C24 C23 H23 107.1 . . ?
C3 C23 H23 107.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 C26 118.50(19) . . ?
C22 C25 H25 120.7 . . ?
C26 C25 H25 120.7 . . ?
C27 C26 C25 119.93(17) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 122.96(17) . . ?
C26 C27 H27 118.5 . . ?
C28 C27 H27 118.5 . . ?
C21 C28 C27 115.73(17) . . ?
C21 C28 C29 121.92(16) . . ?
C27 C28 C29 122.20(16) . . ?
C28 C29 C30 112.64(17) . . ?
C28 C29 H29A 109.1 . . ?
C30 C29 H29A 109.1 . . ?
C28 C29 H29B 109.1 . . ?
C30 C29 H29B 109.1 . . ?
H29A C29 H29B 107.8 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C36 121.26(15) . . ?
C32 C31 N1 118.94(14) . . ?
C36 C31 N1 119.80(15) . . ?
C31 C32 C33 118.71(16) . . ?
C31 C32 C39_11 127.6(6) . . ?
C33 C32 C39_11 111.0(6) . . ?
C31 C32 C39_1 117.8(2) . . ?
C33 C32 C39_1 123.4(2) . . ?
C39_11 C32 C39_1 21.9(5) . . ?
C34 C33 C32 120.72(17) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C35 C34 C33 119.72(15) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 121.45(16) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
C35 C36 C31 118.15(16) . . ?
C35 C36 C37 119.53(15) . . ?
C31 C36 C37 122.32(15) . . ?
C36 C37 C38 112.88(17) . . ?
C36 C37 H37A 109.0 . . ?
C38 C37 H37A 109.0 . . ?
C36 C37 H37B 109.0 . . ?
C38 C37 H37B 109.0 . . ?
H37A C37 H37B 107.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C39_11 C39_1 C40_11 112(2) . . ?
C39_11 C39_1 C40_1 61.2(19) . . ?
C40_11 C39_1 C40_1 52.6(5) . . ?
C39_11 C39_1 C32 72.5(18) . . ?
C40_11 C39_1 C32 122.6(6) . . ?
C40_1 C39_1 C32 114.9(3) . . ?
C39_11 C39_1 H39A_1 167.7 . . ?
C40_11 C39_1 H39A_1 56.5 . . ?
C40_1 C39_1 H39A_1 108.5 . . ?
C32 C39_1 H39A_1 108.5 . . ?
C39_11 C39_1 H39B_1 83.2 . . ?
C40_11 C39_1 H39B_1 128.8 . . ?
C40_1 C39_1 H39B_1 108.5 . . ?
C32 C39_1 H39B_1 108.5 . . ?
H39A_1 C39_1 H39B_1 107.5 . . ?
C40_11 C40_1 C39_11 71.6(7) . . ?
C40_11 C40_1 C39_1 49.8(5) . . ?
C39_11 C40_1 C39_1 22.4(6) . . ?
C40_11 C40_1 H40A_1 89.4 . . ?
C39_11 C40_1 H40A_1 120.7 . . ?
C39_1 C40_1 H40A_1 109.5 . . ?
C40_11 C40_1 H40B_1 74.7 . . ?
C39_11 C40_1 H40B_1 117.7 . . ?
C39_1 C40_1 H40B_1 109.5 . . ?
H40A_1 C40_1 H40B_1 109.5 . . ?
C40_11 C40_1 H40C_1 157.0 . . ?
C39_11 C40_1 H40C_1 87.1 . . ?
C39_1 C40_1 H40C_1 109.5 . . ?
H40A_1 C40_1 H40C_1 109.5 . . ?
H40B_1 C40_1 H40C_1 109.5 . . ?
C39_1 C39_11 C40_1 96(2) . . ?
C39_1 C39_11 C32 85.6(19) . . ?
C40_1 C39_11 C32 132.7(12) . . ?
C39_1 C39_11 C40_11 46.8(17) . . ?
C40_1 C39_11 C40_11 51.0(7) . . ?
C32 C39_11 C40_11 107.3(10) . . ?
C39_1 C39_11 H39A_11 156.5 . . ?
C40_1 C39_11 H39A_11 60.2 . . ?
C32 C39_11 H39A_11 110.2 . . ?
C40_11 C39_11 H39A_11 110.2 . . ?
C39_1 C39_11 H39B_11 80.4 . . ?
C40_1 C39_11 H39B_11 116.7 . . ?
C32 C39_11 H39B_11 110.2 . . ?
C40_11 C39_11 H39B_11 110.2 . . ?
H39A_11 C39_11 H39B_11 108.5 . . ?
C39_1 C40_11 C40_1 77.6(6) . . ?
C39_1 C40_11 C39_11 21.0(6) . . ?
C40_1 C40_11 C39_11 57.4(7) . . ?
C39_1 C40_11 H40A_11 116.2 . . ?
C40_1 C40_11 H40A_11 70.4 . . ?
C39_11 C40_11 H40A_11 109.5 . . ?
C39_1 C40_11 H40B_11 88.6 . . ?
C40_1 C40_11 H40B_11 163.9 . . ?
C39_11 C40_11 H40B_11 109.5 . . ?
H40A_11 C40_11 H40B_11 109.5 . . ?
C39_1 C40_11 H40C_11 121.1 . . ?
C40_1 C40_11 H40C_11 85.0 . . ?
C39_11 C40_11 H40C_11 109.5 . . ?
H40A_11 C40_11 H40C_11 109.5 . . ?
H40B_11 C40_11 H40C_11 109.5 . . ?
C46 C41 C42 121.49(16) . . ?
C46 C41 N3 118.60(15) . . ?
C42 C41 N3 119.80(15) . . ?
C43 C42 C41 117.98(16) . . ?
C43 C42 C47 121.17(16) . . ?
C41 C42 C47 120.84(16) . . ?
C44 C43 C42 120.83(18) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C45 C44 C43 120.11(19) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C44 C45 C46 121.25(18) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 H45 119.4 . . ?
C45 C46 C41 117.97(17) . . ?
C45 C46 C49 118.90(16) . . ?
C41 C46 C49 123.12(16) . . ?
C42 C47 C48 115.53(16) . . ?
C42 C47 H47A 108.4 . . ?
C48 C47 H47A 108.4 . . ?
C42 C47 H47B 108.4 . . ?
C48 C47 H47B 108.4 . . ?
H47A C47 H47B 107.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 C50 112.44(15) . . ?
C46 C49 H49A 109.1 . . ?
C50 C49 H49A 109.1 . . ?
C46 C49 H49B 109.1 . . ?
C50 C49 H49B 109.1 . . ?
H49A C49 H49B 107.8 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C56 C51 C52 122.16(15) . . ?
C56 C51 N4 121.15(14) . . ?
C52 C51 N4 116.23(15) . . ?
C53 C52 C51 117.43(16) . . ?
C53 C52 C57 121.90(16) . . ?
C51 C52 C57 120.66(16) . . ?
C54 C53 C52 121.25(16) . . ?
C54 C53 H53 119.4 . . ?
C52 C53 H53 119.4 . . ?
C55 C54 C53 120.27(17) . . ?
C55 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C54 C55 C56 121.01(17) . . ?
C54 C55 H55 119.5 . . ?
C56 C55 H55 119.5 . . ?
C51 C56 C55 117.82(15) . . ?
C51 C56 C59 121.02(15) . . ?
C55 C56 C59 121.15(15) . . ?
C52 C57 C58 115.82(18) . . ?
C52 C57 H57A 108.3 . . ?
C58 C57 H57A 108.3 . . ?
C52 C57 H57B 108.3 . . ?
C58 C57 H57B 108.3 . . ?
H57A C57 H57B 107.4 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 C60 115.82(15) . . ?
C56 C59 H59A 108.3 . . ?
C60 C59 H59A 108.3 . . ?
C56 C59 H59B 108.3 . . ?
C60 C59 H59B 108.3 . . ?
H59A C59 H59B 107.4 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N1 B1 C3 118.64(14) . . ?
N1 B1 C1 130.75(14) . . ?
C3 B1 C1 110.55(13) . . ?
C2 B2 C6 127.65(14) . . ?
C2 B2 C1 112.03(13) . . ?
C6 B2 C1 120.23(13) . . ?

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
C21 N2 C3 C2 -111.02(14) . . . . ?
C4 N2 C3 C2 109.88(15) . . . . ?
C21 N2 C3 B1 134.86(13) . . . . ?
C4 N2 C3 B1 -4.23(19) . . . . ?
C21 N2 C3 C23 16.49(15) . . . . ?
C4 N2 C3 C23 -122.60(14) . . . . ?
B2 C2 C3 N2 -141.82(13) . . . . ?
C15 C2 C3 N2 37.14(18) . . . . ?
B2 C2 C3 B1 -18.39(16) . . . . ?
C15 C2 C3 B1 160.56(13) . . . . ?
B2 C2 C3 C23 99.08(16) . . . . ?
C15 C2 C3 C23 -81.96(17) . . . . ?
C21 N2 C4 C5 -89.55(17) . . . . ?
C3 N2 C4 C5 44.87(18) . . . . ?
B1 N1 C5 C4 34.8(2) . . . . ?
C31 N1 C5 C4 -144.66(14) . . . . ?
N2 C4 C5 N1 -61.53(18) . . . . ?
C51 N4 C6 N3 -174.09(15) . . . . ?
C8 N4 C6 N3 9.48(17) . . . . ?
C51 N4 C6 B2 11.4(3) . . . . ?
C8 N4 C6 B2 -165.00(15) . . . . ?
C41 N3 C6 N4 166.64(14) . . . . ?
C7 N3 C6 N4 7.20(17) . . . . ?
C41 N3 C6 B2 -18.5(2) . . . . ?
C7 N3 C6 B2 -177.93(14) . . . . ?
C6 N3 C7 C8 -19.94(17) . . . . ?
C41 N3 C7 C8 179.12(14) . . . . ?
C6 N4 C8 C7 -21.27(17) . . . . ?
C51 N4 C8 C7 161.77(14) . . . . ?
N3 C7 C8 N4 23.07(16) . . . . ?
B1 C1 C9 C14 85.43(19) . . . . ?
B2 C1 C9 C14 -29.1(2) . . . . ?
B1 C1 C9 C10 -92.33(18) . . . . ?
B2 C1 C9 C10 153.16(15) . . . . ?
C14 C9 C10 C11 -1.2(2) . . . . ?
C1 C9 C10 C11 176.67(15) . . . . ?
C9 C10 C11 C12 0.5(3) . . . . ?
C10 C11 C12 C13 0.4(3) . . . . ?
C11 C12 C13 C14 -0.5(3) . . . . ?
C12 C13 C14 C9 -0.3(3) . . . . ?
C10 C9 C14 C13 1.1(2) . . . . ?
C1 C9 C14 C13 -176.72(15) . . . . ?
B2 C2 C15 C20 -73.6(2) . . . . ?
C3 C2 C15 C20 107.73(17) . . . . ?
B2 C2 C15 C16 108.1(2) . . . . ?
C3 C2 C15 C16 -70.52(19) . . . . ?
C20 C15 C16 C17 -0.2(2) . . . . ?
C2 C15 C16 C17 178.13(14) . . . . ?
C15 C16 C17 C18 0.5(2) . . . . ?
C16 C17 C18 C19 0.3(3) . . . . ?
C17 C18 C19 C20 -1.2(3) . . . . ?
C16 C15 C20 C19 -0.7(2) . . . . ?
C2 C15 C20 C19 -179.06(15) . . . . ?
C18 C19 C20 C15 1.5(3) . . . . ?
C4 N2 C21 C22 126.58(15) . . . . ?
C3 N2 C21 C22 -10.21(17) . . . . ?
C4 N2 C21 C28 -58.4(2) . . . . ?
C3 N2 C21 C28 164.80(15) . . . . ?
C28 C21 C22 C25 6.0(2) . . . . ?
N2 C21 C22 C25 -178.65(15) . . . . ?
C28 C21 C22 C23 -176.77(14) . . . . ?
N2 C21 C22 C23 -1.43(18) . . . . ?
C25 C22 C23 C24 -43.1(2) . . . . ?
C21 C22 C23 C24 139.97(15) . . . . ?
C25 C22 C23 C3 -171.62(17) . . . . ?
C21 C22 C23 C3 11.45(17) . . . . ?
N2 C3 C23 C22 -16.46(15) . . . . ?
C2 C3 C23 C22 107.26(15) . . . . ?
B1 C3 C23 C22 -139.82(13) . . . . ?
N2 C3 C23 C24 -143.06(14) . . . . ?
C2 C3 C23 C24 -19.3(2) . . . . ?
B1 C3 C23 C24 93.58(17) . . . . ?
C21 C22 C25 C26 -2.0(3) . . . . ?
C23 C22 C25 C26 -178.58(17) . . . . ?
C22 C25 C26 C27 -2.2(3) . . . . ?
C25 C26 C27 C28 2.6(3) . . . . ?
C22 C21 C28 C27 -5.5(2) . . . . ?
N2 C21 C28 C27 179.95(15) . . . . ?
C22 C21 C28 C29 170.16(15) . . . . ?
N2 C21 C28 C29 -4.4(2) . . . . ?
C26 C27 C28 C21 1.3(3) . . . . ?
C26 C27 C28 C29 -174.34(17) . . . . ?
C21 C28 C29 C30 -130.02(17) . . . . ?
C27 C28 C29 C30 45.3(2) . . . . ?
B1 N1 C31 C32 -99.12(19) . . . . ?
C5 N1 C31 C32 80.32(18) . . . . ?
B1 N1 C31 C36 81.5(2) . . . . ?
C5 N1 C31 C36 -99.05(17) . . . . ?
C36 C31 C32 C33 0.2(2) . . . . ?
N1 C31 C32 C33 -179.20(14) . . . . ?
C36 C31 C32 C39_11 -159.5(7) . . . . ?
N1 C31 C32 C39_11 21.1(7) . . . . ?
C36 C31 C32 C39_1 177.12(19) . . . . ?
N1 C31 C32 C39_1 -2.2(3) . . . . ?
C31 C32 C33 C34 -0.2(2) . . . . ?
C39_11 C32 C33 C34 162.7(6) . . . . ?
C39_1 C32 C33 C34 -177.0(2) . . . . ?
C32 C33 C34 C35 -0.2(3) . . . . ?
C33 C34 C35 C36 0.5(3) . . . . ?
C34 C35 C36 C31 -0.6(2) . . . . ?
C34 C35 C36 C37 178.80(16) . . . . ?
C32 C31 C36 C35 0.2(2) . . . . ?
N1 C31 C36 C35 179.56(14) . . . . ?
C32 C31 C36 C37 -179.14(16) . . . . ?
N1 C31 C36 C37 0.2(2) . . . . ?
C35 C36 C37 C38 -92.1(2) . . . . ?
C31 C36 C37 C38 87.2(2) . . . . ?
C31 C32 C39_1 C39_11 122.5(19) . . . . ?
C33 C32 C39_1 C39_11 -61(2) . . . . ?
C31 C32 C39_1 C40_11 -131.9(6) . . . . ?
C33 C32 C39_1 C40_11 44.9(7) . . . . ?
C39_11 C32 C39_1 C40_11 106(2) . . . . ?
C31 C32 C39_1 C40_1 167.9(2) . . . . ?
C33 C32 C39_1 C40_1 -15.3(4) . . . . ?
C39_11 C32 C39_1 C40_1 45.4(18) . . . . ?
C39_11 C39_1 C40_1 C40_11 164(2) . . . . ?
C32 C39_1 C40_1 C40_11 113.2(7) . . . . ?
C40_11 C39_1 C40_1 C39_11 -164(2) . . . . ?
C32 C39_1 C40_1 C39_11 -50.8(19) . . . . ?
C40_11 C39_1 C39_11 C40_1 13.7(18) . . . . ?
C32 C39_1 C39_11 C40_1 132.5(12) . . . . ?
C40_11 C39_1 C39_11 C32 -118.8(10) . . . . ?
C40_1 C39_1 C39_11 C32 -132.5(12) . . . . ?
C40_1 C39_1 C39_11 C40_11 -13.7(18) . . . . ?
C32 C39_1 C39_11 C40_11 118.8(10) . . . . ?
C40_11 C40_1 C39_11 C39_1 -12.9(18) . . . . ?
C40_11 C40_1 C39_11 C32 77.0(13) . . . . ?
C39_1 C40_1 C39_11 C32 90(2) . . . . ?
C39_1 C40_1 C39_11 C40_11 12.9(18) . . . . ?
C31 C32 C39_11 C39_1 -70(2) . . . . ?
C33 C32 C39_11 C39_1 128.8(17) . . . . ?
C31 C32 C39_11 C40_1 -164.8(9) . . . . ?
C33 C32 C39_11 C40_1 34.2(15) . . . . ?
C39_1 C32 C39_11 C40_1 -95(3) . . . . ?
C31 C32 C39_11 C40_11 -112.3(9) . . . . ?
C33 C32 C39_11 C40_11 86.7(8) . . . . ?
C39_1 C32 C39_11 C40_11 -42.0(15) . . . . ?
C39_11 C39_1 C40_11 C40_1 -15(2) . . . . ?
C32 C39_1 C40_11 C40_1 -98.0(5) . . . . ?
C40_1 C39_1 C40_11 C39_11 15(2) . . . . ?
C32 C39_1 C40_11 C39_11 -83(2) . . . . ?
C39_11 C40_1 C40_11 C39_1 6.4(9) . . . . ?
C39_1 C40_1 C40_11 C39_11 -6.4(9) . . . . ?
C40_1 C39_11 C40_11 C39_1 -162(2) . . . . ?
C32 C39_11 C40_11 C39_1 66.2(18) . . . . ?
C39_1 C39_11 C40_11 C40_1 162(2) . . . . ?
C32 C39_11 C40_11 C40_1 -131.4(10) . . . . ?
C6 N3 C41 C46 125.10(17) . . . . ?
C7 N3 C41 C46 -76.97(19) . . . . ?
C6 N3 C41 C42 -58.6(2) . . . . ?
C7 N3 C41 C42 99.28(18) . . . . ?
C46 C41 C42 C43 -6.5(3) . . . . ?
N3 C41 C42 C43 177.34(16) . . . . ?
C46 C41 C42 C47 172.40(16) . . . . ?
N3 C41 C42 C47 -3.7(2) . . . . ?
C41 C42 C43 C44 1.8(3) . . . . ?
C47 C42 C43 C44 -177.14(19) . . . . ?
C42 C43 C44 C45 2.7(3) . . . . ?
C43 C44 C45 C46 -2.5(4) . . . . ?
C44 C45 C46 C41 -2.1(3) . . . . ?
C44 C45 C46 C49 177.11(19) . . . . ?
C42 C41 C46 C45 6.7(3) . . . . ?
N3 C41 C46 C45 -177.14(16) . . . . ?
C42 C41 C46 C49 -172.48(16) . . . . ?
N3 C41 C46 C49 3.7(2) . . . . ?
C43 C42 C47 C48 11.7(3) . . . . ?
C41 C42 C47 C48 -167.20(17) . . . . ?
C45 C46 C49 C50 -71.3(2) . . . . ?
C41 C46 C49 C50 107.9(2) . . . . ?
C6 N4 C51 C56 -81.0(2) . . . . ?
C8 N4 C51 C56 95.30(18) . . . . ?
C6 N4 C51 C52 106.63(18) . . . . ?
C8 N4 C51 C52 -77.13(18) . . . . ?
C56 C51 C52 C53 1.5(2) . . . . ?
N4 C51 C52 C53 173.80(14) . . . . ?
C56 C51 C52 C57 -178.29(15) . . . . ?
N4 C51 C52 C57 -5.9(2) . . . . ?
C51 C52 C53 C54 0.5(2) . . . . ?
C57 C52 C53 C54 -179.79(16) . . . . ?
C52 C53 C54 C55 -1.0(3) . . . . ?
C53 C54 C55 C56 -0.3(3) . . . . ?
C52 C51 C56 C55 -2.7(2) . . . . ?
N4 C51 C56 C55 -174.71(14) . . . . ?
C52 C51 C56 C59 177.11(14) . . . . ?
N4 C51 C56 C59 5.1(2) . . . . ?
C54 C55 C56 C51 2.2(2) . . . . ?
C54 C55 C56 C59 -177.69(15) . . . . ?
C53 C52 C57 C58 -0.2(2) . . . . ?
C51 C52 C57 C58 179.58(16) . . . . ?
C51 C56 C59 C60 -158.55(16) . . . . ?
C55 C56 C59 C60 21.3(2) . . . . ?
C31 N1 B1 C3 -175.46(14) . . . . ?
C5 N1 B1 C3 5.1(2) . . . . ?
C31 N1 B1 C1 7.6(3) . . . . ?
C5 N1 B1 C1 -171.80(16) . . . . ?
N2 C3 B1 N1 -22.0(2) . . . . ?
C2 C3 B1 N1 -142.68(14) . . . . ?
C23 C3 B1 N1 93.21(17) . . . . ?
N2 C3 B1 C1 155.47(13) . . . . ?
C2 C3 B1 C1 34.82(16) . . . . ?
C23 C3 B1 C1 -89.29(15) . . . . ?
C9 C1 B1 N1 14.2(3) . . . . ?
B2 C1 B1 N1 142.85(17) . . . . ?
C9 C1 B1 C3 -162.92(13) . . . . ?
B2 C1 B1 C3 -34.26(15) . . . . ?
C15 C2 B2 C6 2.1(3) . . . . ?
C3 C2 B2 C6 -179.20(15) . . . . ?
C15 C2 B2 C1 178.60(16) . . . . ?
C3 C2 B2 C1 -2.67(18) . . . . ?
N4 C6 B2 C2 -44.1(3) . . . . ?
N3 C6 B2 C2 142.14(17) . . . . ?
N4 C6 B2 C1 139.60(16) . . . . ?
N3 C6 B2 C1 -34.1(2) . . . . ?
C9 C1 B2 C2 147.66(14) . . . . ?
B1 C1 B2 C2 22.12(16) . . . . ?
C9 C1 B2 C6 -35.5(2) . . . . ?
B1 C1 B2 C6 -161.06(14) . . . . ?

_refine_diff_density_max         0.267
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.040


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_ToBr036
_database_code_depnum_ccdc_archive 'CCDC 1907160'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2019-05-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT220_ToBr036             
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        3.4 Ratio
RESPONSE: Possible disorder that was not solved
;
_vrf_PLAT230_ToBr036             
;
PROBLEM: Hirshfeld Test Diff for    N1_3     --B1_3     .        5.5 s.u.
RESPONSE: Possible disorder that was not solved
;
_vrf_PLAT340_ToBr036             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.00482 Ang.
RESPONSE: Poorly diffracting crystal
;
_vrf_PLAT413_ToBr036             
;
PROBLEM: Short Inter XH3 .. XHn     H10_2    ..H50B_81  .       2.10 Ang.
RESPONSE: Disorder
;
_vrf_PLAT711_ToBr036             
;
PROBLEM: BOND    Unknown or Inconsistent Label ..........   H30A_111 Check
RESPONSE: threefold disorder
;
_vrf_PLAT911_ToBr036             
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          5 Report
RESPONSE: Reflection possibly affected by beamstop
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H64 B2 N4'
_chemical_formula_sum            'C50 H64 B2 N4'
_chemical_formula_weight         742.67

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'
B B 0.0013 0.0007 '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           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.2520(3)
_cell_length_b                   57.9972(13)
_cell_length_c                   20.3572(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.869(2)
_cell_angle_gamma                90
_cell_volume                     13189.4(6)
_cell_formula_units_Z            12
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9964
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      20.21


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Oxford Cryostream 700).
;
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_F_000             4824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.325
_exptl_crystal_size_mid          0.222
_exptl_crystal_size_min          0.202
_exptl_absorpt_coefficient_mu    0.064
_shelx_estimated_absorpt_T_min   0.979
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6196
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            134864
_diffrn_reflns_av_unetI/netI     0.1026
_diffrn_reflns_av_R_equivalents  0.1045
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -70
_diffrn_reflns_limit_k_max       71
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.404
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             25948
_reflns_number_gt                14552
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.

The asymmetric unit contains 3 crystallographically distinct molecules of the same compound (RESI 1, 2 and 3) 
displaying various disorders.
RESI 1 displays no disorder.
RESI displays a 2fold disorder in the CH3-groups of the ethyl substituents C13,C14 (RESI 9 and 91 Ethy), 
and C29,C30 (RESI 11 and 111 Ethl) both modelled in an 86:14 ratio with SIMU 0.01 and SADI restraints.
RESI 3 displays two fully twofold disordered Dep groups on the ring-expanded NHC, 
C21 > C30 (RESI 4 and 41) and C11 > C20 (RESI 5 and 51), modelled in a 65:35 ratio each. 
The ADPs in RESI 4 and 41 were restrained with SIMU 0.005 and the C28 C29 bond lengths in each residue equalized with SADI. 
On the intact NHC ligand, three ethyl substituents are twofold disordered: 
C33 C34 (RESI 6 and 61) and C39 C40 (RESI 7 and 71) both in a 60:40 ratio, 
and the CH3-group of C49 C59 (RESI 8 and 81) in a 89:11 ratio (bond lengths equalized in both residues with SADI).

To avoid short H-H contacts due to disorders a BUMP instruction was used throughout



;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0383P)²+15.4035P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         25948
_refine_ls_number_parameters     1744
_refine_ls_number_restraints     361
_refine_ls_R_factor_all          0.1507
_refine_ls_R_factor_gt           0.0769
_refine_ls_wR_factor_ref         0.1708
_refine_ls_wR_factor_gt          0.1447
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1_1 N 0.4163(2) 0.56629(4) 0.76453(12) 0.0220(6) Uani 1 1 d . . . . .
N2_1 N 0.5499(2) 0.54184(4) 0.87370(12) 0.0219(6) Uani 1 1 d . . . . .
N3_1 N 0.9751(2) 0.58458(4) 0.80734(12) 0.0218(6) Uani 1 1 d . . . . .
N4_1 N 0.8787(2) 0.61695(4) 0.78979(12) 0.0227(6) Uani 1 1 d . . . . .
C1_1 C 0.6380(3) 0.58226(5) 0.74116(14) 0.0220(7) Uani 1 1 d . . . . .
H1A_1 H 0.665239 0.579430 0.697398 0.026 Uiso 1 1 calc R U . . .
H1AB_1 H 0.597712 0.597446 0.740788 0.026 Uiso 1 1 calc R U . . .
C2_1 C 0.7235(2) 0.56503(5) 0.85274(14) 0.0221(7) Uani 1 1 d . . . . .
H2_1 H 0.776258 0.562069 0.891825 0.027 Uiso 1 1 calc R U . . .
C3_1 C 0.6102(2) 0.55535(5) 0.83564(14) 0.0199(6) Uani 1 1 d . . . . .
C4_1 C 0.4287(3) 0.53473(5) 0.84590(15) 0.0257(7) Uani 1 1 d . . . . .
H4A_1 H 0.386627 0.527964 0.881343 0.031 Uiso 1 1 calc R U . . .
H4AB_1 H 0.434279 0.522749 0.811768 0.031 Uiso 1 1 calc R U . . .
C5_1 C 0.3574(3) 0.55508(5) 0.81528(15) 0.0257(7) Uani 1 1 d . . . . .
H5A_1 H 0.277428 0.549663 0.795774 0.031 Uiso 1 1 calc R U . . .
H5AB_1 H 0.345727 0.566394 0.850344 0.031 Uiso 1 1 calc R U . . .
C6_1 C 0.8676(2) 0.59442(5) 0.79923(13) 0.0192(6) Uani 1 1 d . . . . .
C7_1 C 1.0734(3) 0.60128(5) 0.80440(17) 0.0289(7) Uani 1 1 d . . . . .
H7A_1 H 1.123020 0.597230 0.769090 0.035 Uiso 1 1 calc R U . . .
H7AB_1 H 1.125073 0.602209 0.847230 0.035 Uiso 1 1 calc R U . . .
C8_1 C 1.0053(3) 0.62381(5) 0.78877(17) 0.0301(8) Uani 1 1 d . . . . .
H8A_1 H 1.029398 0.635683 0.822693 0.036 Uiso 1 1 calc R U . . .
H8AB_1 H 1.018950 0.629810 0.744774 0.036 Uiso 1 1 calc R U . . .
C9_1 C 0.5722(3) 0.53885(5) 0.71740(15) 0.0256(7) Uani 1 1 d . . . . .
C10_1 C 0.5925(3) 0.52263(6) 0.68464(16) 0.0376(8) Uani 1 1 d . . . . .
H10_1 H 0.608745 0.509696 0.658508 0.045 Uiso 1 1 calc R U . . .
C11_1 C 0.6068(3) 0.53215(5) 0.93488(14) 0.0242(7) Uani 1 1 d . . . . .
C12_1 C 0.6764(3) 0.51224(5) 0.93122(15) 0.0280(7) Uani 1 1 d . . . . .
C13_1 C 0.6904(3) 0.50024(5) 0.86698(16) 0.0327(8) Uani 1 1 d . . . . .
H13A_1 H 0.775648 0.496230 0.865952 0.039 Uiso 1 1 calc R U . . .
H13B_1 H 0.666283 0.510883 0.829745 0.039 Uiso 1 1 calc R U . . .
C14_1 C 0.6150(3) 0.47839(6) 0.85794(18) 0.0431(9) Uani 1 1 d . . . . .
H14A_1 H 0.625665 0.471244 0.815412 0.065 Uiso 1 1 calc R U . . .
H14B_1 H 0.530468 0.482288 0.858726 0.065 Uiso 1 1 calc R U . . .
H14C_1 H 0.640496 0.467575 0.893881 0.065 Uiso 1 1 calc R U . . .
C15_1 C 0.7341(3) 0.50348(6) 0.98988(16) 0.0364(8) Uani 1 1 d . . . . .
H15_1 H 0.782328 0.490073 0.988968 0.044 Uiso 1 1 calc R U . . .
C16_1 C 0.7224(3) 0.51394(6) 1.04946(17) 0.0413(9) Uani 1 1 d . . . . .
H16_1 H 0.761284 0.507517 1.089279 0.050 Uiso 1 1 calc R U . . .
C17_1 C 0.6551(3) 0.53354(6) 1.05175(16) 0.0374(8) Uani 1 1 d . . . . .
H17_1 H 0.648799 0.540717 1.093133 0.045 Uiso 1 1 calc R U . . .
C18_1 C 0.5958(3) 0.54306(5) 0.99405(15) 0.0298(8) Uani 1 1 d . . . . .
C19_1 C 0.5261(3) 0.56505(6) 0.99820(17) 0.0416(9) Uani 1 1 d . . . . .
H19A_1 H 0.472299 0.563372 1.033002 0.050 Uiso 1 1 calc R U . . .
H19B_1 H 0.475471 0.567556 0.955579 0.050 Uiso 1 1 calc R U . . .
C20_1 C 0.6048(4) 0.58592(6) 1.0135(2) 0.0556(11) Uani 1 1 d . . . . .
H20A_1 H 0.554543 0.599556 1.017204 0.083 Uiso 1 1 calc R U . . .
H20B_1 H 0.654882 0.588263 0.977869 0.083 Uiso 1 1 calc R U . . .
H20C_1 H 0.655957 0.583497 1.055369 0.083 Uiso 1 1 calc R U . . .
C21_1 C 0.3588(2) 0.58679(5) 0.73885(15) 0.0242(7) Uani 1 1 d . . . . .
C22_1 C 0.3742(3) 0.60794(5) 0.77227(16) 0.0271(7) Uani 1 1 d . . . . .
C23_1 C 0.4541(3) 0.60998(5) 0.83737(16) 0.0336(8) Uani 1 1 d . . . . .
H23A_1 H 0.527735 0.618393 0.829639 0.040 Uiso 1 1 calc R U . . .
H23B_1 H 0.478159 0.594300 0.852987 0.040 Uiso 1 1 calc R U . . .
C24_1 C 0.3968(3) 0.62227(6) 0.89167(19) 0.0495(10) Uani 1 1 d . . . . .
H24A_1 H 0.455507 0.623812 0.931027 0.074 Uiso 1 1 calc R U . . .
H24B_1 H 0.328097 0.613293 0.902767 0.074 Uiso 1 1 calc R U . . .
H24C_1 H 0.369723 0.637602 0.876159 0.074 Uiso 1 1 calc R U . . .
C25_1 C 0.3192(3) 0.62762(5) 0.74371(18) 0.0363(9) Uani 1 1 d . . . . .
H25_1 H 0.330501 0.641999 0.765899 0.044 Uiso 1 1 calc R U . . .
C26_1 C 0.2483(3) 0.62649(6) 0.68350(19) 0.0399(9) Uani 1 1 d . . . . .
H26_1 H 0.211852 0.640056 0.664213 0.048 Uiso 1 1 calc R U . . .
C27_1 C 0.2308(3) 0.60570(6) 0.65172(17) 0.0373(8) Uani 1 1 d . . . . .
H27_1 H 0.180689 0.604959 0.610778 0.045 Uiso 1 1 calc R U . . .
C28_1 C 0.2849(3) 0.58572(5) 0.67817(16) 0.0292(7) Uani 1 1 d . . . . .
C29_1 C 0.2683(3) 0.56347(6) 0.64076(16) 0.0361(8) Uani 1 1 d . . . . .
H29A_1 H 0.279852 0.550424 0.672241 0.043 Uiso 1 1 calc R U . . .
H29B_1 H 0.185461 0.562660 0.618151 0.043 Uiso 1 1 calc R U . . .
C30_1 C 0.3541(3) 0.56127(7) 0.59090(19) 0.0525(10) Uani 1 1 d . . . . .
H30A_1 H 0.344001 0.546184 0.569274 0.079 Uiso 1 1 calc R U . . .
H30B_1 H 0.436108 0.562705 0.612907 0.079 Uiso 1 1 calc R U . . .
H30C_1 H 0.338684 0.573474 0.557677 0.079 Uiso 1 1 calc R U . . .
C31_1 C 0.9967(2) 0.56026(5) 0.81729(15) 0.0215(7) Uani 1 1 d . . . . .
C32_1 C 0.9893(2) 0.54620(5) 0.76139(15) 0.0236(7) Uani 1 1 d . . . . .
C33_1 C 0.9566(3) 0.55626(5) 0.69326(15) 0.0307(8) Uani 1 1 d . . . . .
H33A_1 H 1.016056 0.568291 0.685904 0.037 Uiso 1 1 calc R U . . .
H33B_1 H 0.877689 0.563899 0.691938 0.037 Uiso 1 1 calc R U . . .
C34_1 C 0.9509(3) 0.53909(6) 0.63692(17) 0.0420(9) Uani 1 1 d . . . . .
H34A_1 H 0.931093 0.547174 0.594758 0.063 Uiso 1 1 calc R U . . .
H34B_1 H 0.889276 0.527528 0.642202 0.063 Uiso 1 1 calc R U . . .
H34C_1 H 1.028729 0.531462 0.637346 0.063 Uiso 1 1 calc R U . . .
C35_1 C 1.0084(3) 0.52277(5) 0.77148(16) 0.0301(8) Uani 1 1 d . . . . .
H35_1 H 1.005022 0.512701 0.734493 0.036 Uiso 1 1 calc R U . . .
C36_1 C 1.0320(3) 0.51396(5) 0.83420(17) 0.0343(8) Uani 1 1 d . . . . .
H36_1 H 1.043526 0.497834 0.840180 0.041 Uiso 1 1 calc R U . . .
C37_1 C 1.0391(3) 0.52825(5) 0.88874(17) 0.0321(8) Uani 1 1 d . . . . .
H37_1 H 1.055164 0.521874 0.931868 0.039 Uiso 1 1 calc R U . . .
C38_1 C 1.0229(3) 0.55201(5) 0.88102(15) 0.0265(7) Uani 1 1 d . . . . .
C39_1 C 1.0304(3) 0.56714(5) 0.94179(16) 0.0317(8) Uani 1 1 d . . . . .
H39A_1 H 0.976670 0.560878 0.972569 0.038 Uiso 1 1 calc R U . . .
H39B_1 H 1.001911 0.582812 0.928613 0.038 Uiso 1 1 calc R U . . .
C40_1 C 1.1569(3) 0.56875(6) 0.97751(17) 0.0409(9) Uani 1 1 d . . . . .
H40A_1 H 1.155953 0.577603 1.018444 0.061 Uiso 1 1 calc R U . . .
H40B_1 H 1.208748 0.576469 0.948926 0.061 Uiso 1 1 calc R U . . .
H40C_1 H 1.187542 0.553205 0.988162 0.061 Uiso 1 1 calc R U . . .
C41_1 C 0.7832(3) 0.63341(5) 0.79005(16) 0.0254(7) Uani 1 1 d . . . . .
C42_1 C 0.7229(3) 0.64081(5) 0.72967(16) 0.0296(8) Uani 1 1 d . . . . .
C43_1 C 0.7541(3) 0.63149(6) 0.66490(16) 0.0333(8) Uani 1 1 d . . . . .
H43A_1 H 0.775512 0.615005 0.671039 0.040 Uiso 1 1 calc R U . . .
H43B_1 H 0.826102 0.639683 0.653564 0.040 Uiso 1 1 calc R U . . .
C44_1 C 0.6570(4) 0.63351(6) 0.60687(18) 0.0499(10) Uani 1 1 d . . . . .
H44A_1 H 0.683939 0.626176 0.567885 0.075 Uiso 1 1 calc R U . . .
H44B_1 H 0.639908 0.649829 0.597460 0.075 Uiso 1 1 calc R U . . .
H44C_1 H 0.584204 0.625836 0.617714 0.075 Uiso 1 1 calc R U . . .
C45_1 C 0.6315(3) 0.65691(5) 0.73251(18) 0.0390(9) Uani 1 1 d . . . . .
H45_1 H 0.587774 0.662336 0.692690 0.047 Uiso 1 1 calc R U . . .
C46_1 C 0.6042(3) 0.66497(6) 0.79209(19) 0.0429(9) Uani 1 1 d . . . . .
H46_1 H 0.542215 0.676051 0.792721 0.051 Uiso 1 1 calc R U . . .
C47_1 C 0.6642(3) 0.65747(5) 0.85115(18) 0.0354(8) Uani 1 1 d . . . . .
H47_1 H 0.643362 0.663329 0.891840 0.043 Uiso 1 1 calc R U . . .
C48_1 C 0.7559(3) 0.64117(5) 0.85092(16) 0.0257(7) Uani 1 1 d . . . . .
C49_1 C 0.8206(3) 0.63184(6) 0.91491(15) 0.0345(8) Uani 1 1 d . . . . .
H49A_1 H 0.808987 0.614924 0.915293 0.041 Uiso 1 1 calc R U . . .
H49B_1 H 0.907282 0.634714 0.914841 0.041 Uiso 1 1 calc R U . . .
C50_1 C 0.7836(3) 0.64152(6) 0.97846(17) 0.0462(10) Uani 1 1 d . . . . .
H50A_1 H 0.835372 0.635166 1.016260 0.069 Uiso 1 1 calc R U . . .
H50B_1 H 0.700225 0.637298 0.981971 0.069 Uiso 1 1 calc R U . . .
H50C_1 H 0.791140 0.658349 0.978285 0.069 Uiso 1 1 calc R U . . .
B1_1 B 0.5504(3) 0.56147(6) 0.76167(17) 0.0205(7) Uani 1 1 d . . . . .
B2_1 B 0.7451(3) 0.58059(5) 0.79885(17) 0.0198(7) Uani 1 1 d . . . . .
N1_2 N 0.9758(2) 0.59243(4) 0.29418(13) 0.0276(6) Uani 1 1 d . . . . .
N2_2 N 0.8919(2) 0.62971(4) 0.37152(12) 0.0252(6) Uani 1 1 d . . . . .
N3_2 N 0.4401(2) 0.58233(4) 0.34544(14) 0.0316(7) Uani 1 1 d . . . . .
N4_2 N 0.5324(2) 0.55074(4) 0.37780(13) 0.0265(6) Uani 1 1 d . . . . .
C1_2 C 0.7498(3) 0.57535(5) 0.29362(15) 0.0256(7) Uani 1 1 d . . . . .
H1A_2 H 0.702124 0.572024 0.250566 0.031 Uiso 1 1 calc R U . . .
H1AB_2 H 0.793836 0.561294 0.309841 0.031 Uiso 1 1 calc R U . . .
C2_2 C 0.7135(3) 0.60611(5) 0.37918(15) 0.0252(7) Uani 1 1 d . . . . .
H2_2 H 0.679316 0.614011 0.413250 0.030 Uiso 1 1 calc R U . . .
C3_2 C 0.8156(3) 0.61251(5) 0.35129(15) 0.0245(7) Uani 1 1 d . . . . .
C4_2 C 0.9971(3) 0.63212(5) 0.33588(17) 0.0325(8) Uani 1 1 d . . . . .
H4A_2 H 1.054861 0.642835 0.360425 0.039 Uiso 1 1 calc R U . . .
H4AB_2 H 0.972260 0.638859 0.291690 0.039 Uiso 1 1 calc R U . . .
C5_2 C 1.0578(3) 0.60912(5) 0.32776(18) 0.0347(8) Uani 1 1 d . . . . .
H5A_2 H 1.126280 0.611380 0.302054 0.042 Uiso 1 1 calc R U . . .
H5AB_2 H 1.089497 0.603076 0.371878 0.042 Uiso 1 1 calc R U . . .
C6_2 C 0.5473(3) 0.57243(5) 0.35842(15) 0.0241(7) Uani 1 1 d . . . . .
C7_2 C 0.4050(3) 0.54407(6) 0.37210(18) 0.0367(8) Uani 1 1 d . . . . .
H7A_2 H 0.384943 0.536782 0.413346 0.044 Uiso 1 1 calc R U . . .
H7AB_2 H 0.384190 0.533359 0.334626 0.044 Uiso 1 1 calc R U . . .
C8_2 C 0.3416(3) 0.56711(5) 0.3600(2) 0.0436(10) Uani 1 1 d . . . . .
H8A_2 H 0.278007 0.566251 0.321977 0.052 Uiso 1 1 calc R U . . .
H8AB_2 H 0.306289 0.572362 0.399632 0.052 Uiso 1 1 calc R U . . .
C9_2 C 0.7939(3) 0.61199(6) 0.22272(16) 0.0330(8) Uani 1 1 d . . . . .
C10_2 C 0.7568(4) 0.62226(7) 0.17396(19) 0.0510(10) Uani 1 1 d . . . . .
H10_2 H 0.727197 0.630466 0.135030 0.061 Uiso 1 1 calc R U . . .
C11_2 C 1.0273(3) 0.57054(5) 0.28514(16) 0.0258(7) Uani 1 1 d . . . . .
C12_2 C 1.0413(3) 0.55410(5) 0.33642(16) 0.0285(7) Uani 1 1 d . . . . .
C13_2 C 0.9962(3) 0.55815(6) 0.40246(17) 0.0408(9) Uani 1 1 d D U . . .
H13A_2 H 0.958571 0.573588 0.401745 0.049 Uiso 0.862(5) 1 calc R U P A 1
H13B_2 H 0.933090 0.546642 0.407876 0.049 Uiso 0.862(5) 1 calc R U P A 1
H13C_2 H 1.046146 0.570954 0.422551 0.049 Uiso 0.138(5) 1 calc R U P A -1
H13D_2 H 0.915126 0.564712 0.391101 0.049 Uiso 0.138(5) 1 calc R U P A -1
C14_9 C 1.0885(4) 0.55678(8) 0.4611(2) 0.0462(12) Uani 0.862(5) 1 d D U P A 1
H14A_9 H 1.049428 0.557254 0.501619 0.069 Uiso 0.862(5) 1 calc R U P A 1
H14B_9 H 1.143554 0.569864 0.460711 0.069 Uiso 0.862(5) 1 calc R U P A 1
H14C_9 H 1.133314 0.542341 0.459668 0.069 Uiso 0.862(5) 1 calc R U P A 1
C14_91 C 0.9851(18) 0.5439(4) 0.4527(10) 0.049(4) Uani 0.138(5) 1 d D U P A -1
H14A_91 H 0.952578 0.552309 0.488228 0.074 Uiso 0.138(5) 1 calc R U P A -1
H14B_91 H 1.063759 0.537552 0.469310 0.074 Uiso 0.138(5) 1 calc R U P A -1
H14C_91 H 0.930789 0.531242 0.437448 0.074 Uiso 0.138(5) 1 calc R U P A -1
C15_2 C 1.0966(3) 0.53307(5) 0.32534(17) 0.0335(8) Uani 1 1 d . . . . .
H15_2 H 1.105306 0.521809 0.359483 0.040 Uiso 1 1 calc R U . . .
C16_2 C 1.1386(3) 0.52836(6) 0.26576(18) 0.0363(8) Uani 1 1 d . . . . .
H16_2 H 1.178049 0.514174 0.259549 0.044 Uiso 1 1 calc R U . . .
C17_2 C 1.1232(3) 0.54431(6) 0.21547(18) 0.0386(9) Uani 1 1 d . . . . .
H17_2 H 1.151537 0.540970 0.174380 0.046 Uiso 1 1 calc R U . . .
C18_2 C 1.0668(3) 0.56522(6) 0.22384(17) 0.0332(8) Uani 1 1 d . . . . .
C19_2 C 1.0452(3) 0.58162(7) 0.16706(18) 0.0480(10) Uani 1 1 d . . . . .
H19A_2 H 1.116740 0.582119 0.143126 0.058 Uiso 1 1 calc R U . . .
H19B_2 H 1.031930 0.597295 0.183986 0.058 Uiso 1 1 calc R U . . .
C20_2 C 0.9366(4) 0.57432(8) 0.1195(2) 0.0672(13) Uani 1 1 d . . . . .
H20A_2 H 0.925426 0.585095 0.082201 0.101 Uiso 1 1 calc R U . . .
H20B_2 H 0.865123 0.574432 0.142728 0.101 Uiso 1 1 calc R U . . .
H20C_2 H 0.949342 0.558744 0.103059 0.101 Uiso 1 1 calc R U . . .
C21_2 C 0.8652(3) 0.64685(5) 0.41858(15) 0.0266(7) Uani 1 1 d . . . . .
C22_2 C 0.9237(3) 0.64627(5) 0.48307(17) 0.0330(8) Uani 1 1 d . . . . .
C23_2 C 1.0100(3) 0.62733(6) 0.50616(18) 0.0407(9) Uani 1 1 d . . . . .
H23A_2 H 1.068641 0.633194 0.542435 0.049 Uiso 1 1 calc R U . . .
H23B_2 H 1.054503 0.622632 0.469239 0.049 Uiso 1 1 calc R U . . .
C24_2 C 0.9458(3) 0.60641(6) 0.53052(18) 0.0445(9) Uani 1 1 d . . . . .
H24A_2 H 1.004377 0.594299 0.544094 0.067 Uiso 1 1 calc R U . . .
H24B_2 H 0.887298 0.600623 0.494793 0.067 Uiso 1 1 calc R U . . .
H24C_2 H 0.904505 0.610858 0.568322 0.067 Uiso 1 1 calc R U . . .
C25_2 C 0.8934(3) 0.66292(6) 0.52747(18) 0.0417(9) Uani 1 1 d . . . . .
H25_2 H 0.932564 0.662934 0.571490 0.050 Uiso 1 1 calc R U . . .
C26_2 C 0.8087(4) 0.67917(6) 0.50889(18) 0.0457(10) Uani 1 1 d . . . . .
H26_2 H 0.788819 0.690288 0.540066 0.055 Uiso 1 1 calc R U . . .
C27_2 C 0.7519(3) 0.67959(6) 0.44528(18) 0.0442(9) Uani 1 1 d . . . . .
H27_2 H 0.692939 0.691022 0.432998 0.053 Uiso 1 1 calc R U . . .
C28_2 C 0.7792(3) 0.66353(5) 0.39854(16) 0.0348(8) Uani 1 1 d . . . . .
C29_2 C 0.7169(4) 0.66358(6) 0.32837(18) 0.0480(10) Uani 1 1 d D U . . .
H29A_2 H 0.777395 0.660322 0.298067 0.058 Uiso 0.862(5) 1 calc R U P A 1
H29B_2 H 0.658524 0.650733 0.323949 0.058 Uiso 0.862(5) 1 calc R U P A 1
H29C_2 H 0.730830 0.648681 0.306801 0.058 Uiso 0.138(5) 1 calc R U P A -1
H29D_2 H 0.629586 0.665465 0.328969 0.058 Uiso 0.138(5) 1 calc R U P A -1
C30_11 C 0.6535(5) 0.68490(7) 0.3061(2) 0.0554(14) Uani 0.862(5) 1 d D U P A 1
H30A_11 H 0.621870 0.683441 0.259268 0.083 Uiso 0.862(5) 1 calc R U P A 1
H30B_11 H 0.709071 0.697950 0.311738 0.083 Uiso 0.862(5) 1 calc R U P A 1
H30C_11 H 0.587221 0.687504 0.332372 0.083 Uiso 0.862(5) 1 calc R U P A 1
C30_111 C 0.763(3) 0.6825(4) 0.2908(13) 0.059(8) Uani 0.138(5) 1 d D U P A -1
H30A_111 H 0.715621 0.683661 0.247331 0.088 Uiso 0.138(5) 1 calc R U P A -1
H30B_111 H 0.846897 0.679482 0.285139 0.088 Uiso 0.138(5) 1 calc R U P A -1
H30C_111 H 0.757450 0.697012 0.314951 0.088 Uiso 0.138(5) 1 calc R U P A -1
C31_2 C 0.4171(3) 0.60558(5) 0.32391(16) 0.0290(7) Uani 1 1 d . . . . .
C32_2 C 0.4127(3) 0.62291(6) 0.37064(17) 0.0363(8) Uani 1 1 d . . . . .
C33_2 C 0.4404(3) 0.61941(7) 0.44403(18) 0.0464(10) Uani 1 1 d . . . . .
H33A_2 H 0.468925 0.603411 0.452408 0.056 Uiso 1 1 calc R U . . .
H33B_2 H 0.506279 0.629930 0.461049 0.056 Uiso 1 1 calc R U . . .
C34_2 C 0.3358(4) 0.62360(8) 0.4816(2) 0.0621(12) Uani 1 1 d . . . . .
H34A_2 H 0.360163 0.621085 0.528893 0.093 Uiso 1 1 calc R U . . .
H34B_2 H 0.270926 0.612945 0.466037 0.093 Uiso 1 1 calc R U . . .
H34C_2 H 0.308003 0.639516 0.474422 0.093 Uiso 1 1 calc R U . . .
C35_2 C 0.3857(3) 0.64502(6) 0.3467(2) 0.0482(10) Uani 1 1 d . . . . .
H35_2 H 0.383459 0.657399 0.377098 0.058 Uiso 1 1 calc R U . . .
C36_2 C 0.3624(4) 0.64928(6) 0.2804(2) 0.0540(11) Uani 1 1 d . . . . .
H36_2 H 0.343955 0.664496 0.265209 0.065 Uiso 1 1 calc R U . . .
C37_2 C 0.3655(3) 0.63167(6) 0.23570(19) 0.0475(10) Uani 1 1 d . . . . .
H37_2 H 0.347222 0.634800 0.189800 0.057 Uiso 1 1 calc R U . . .
C38_2 C 0.3950(3) 0.60939(6) 0.25625(17) 0.0363(8) Uani 1 1 d . . . . .
C39_2 C 0.4028(4) 0.58979(6) 0.20797(18) 0.0490(10) Uani 1 1 d . . . . .
H39A_2 H 0.483617 0.582879 0.216565 0.059 Uiso 1 1 calc R U . . .
H39B_2 H 0.344399 0.577800 0.217195 0.059 Uiso 1 1 calc R U . . .
C40_2 C 0.3805(4) 0.59584(7) 0.1369(2) 0.0702(14) Uani 1 1 d . . . . .
H40A_2 H 0.382566 0.581818 0.110169 0.105 Uiso 1 1 calc R U . . .
H40B_2 H 0.442486 0.606545 0.125793 0.105 Uiso 1 1 calc R U . . .
H40C_2 H 0.301783 0.603150 0.127656 0.105 Uiso 1 1 calc R U . . .
C41_2 C 0.6257(3) 0.53451(5) 0.40108(15) 0.0275(7) Uani 1 1 d . . . . .
C42_2 C 0.6590(3) 0.53306(6) 0.46937(16) 0.0376(9) Uani 1 1 d . . . . .
C43_2 C 0.6045(4) 0.54829(6) 0.51740(17) 0.0502(10) Uani 1 1 d . . . . .
H43A_2 H 0.598988 0.539555 0.558703 0.060 Uiso 1 1 calc R U . . .
H43B_2 H 0.522059 0.552393 0.498394 0.060 Uiso 1 1 calc R U . . .
C44_2 C 0.6750(4) 0.57041(6) 0.53419(18) 0.0481(10) Uani 1 1 d . . . . .
H44A_2 H 0.633652 0.579777 0.564466 0.072 Uiso 1 1 calc R U . . .
H44B_2 H 0.681401 0.579131 0.493528 0.072 Uiso 1 1 calc R U . . .
H44C_2 H 0.755366 0.566528 0.555366 0.072 Uiso 1 1 calc R U . . .
C45_2 C 0.7457(4) 0.51656(6) 0.49128(19) 0.0518(11) Uani 1 1 d . . . . .
H45_2 H 0.770426 0.515005 0.537348 0.062 Uiso 1 1 calc R U . . .
C46_2 C 0.7960(4) 0.50252(6) 0.4473(2) 0.0534(11) Uani 1 1 d . . . . .
H46_2 H 0.855879 0.491670 0.463150 0.064 Uiso 1 1 calc R U . . .
C47_2 C 0.7596(3) 0.50421(6) 0.38086(18) 0.0420(9) Uani 1 1 d . . . . .
H47_2 H 0.794273 0.494335 0.351157 0.050 Uiso 1 1 calc R U . . .
C48_2 C 0.6730(3) 0.52005(5) 0.35587(15) 0.0273(7) Uani 1 1 d . . . . .
C49_2 C 0.6300(3) 0.52076(5) 0.28334(15) 0.0290(7) Uani 1 1 d . . . . .
H49A_2 H 0.598080 0.536349 0.271976 0.035 Uiso 1 1 calc R U . . .
H49B_2 H 0.563238 0.509668 0.273958 0.035 Uiso 1 1 calc R U . . .
C50_2 C 0.7263(3) 0.51508(6) 0.23873(17) 0.0399(9) Uani 1 1 d . . . . .
H50A_2 H 0.694042 0.517510 0.192370 0.060 Uiso 1 1 calc R U . . .
H50B_2 H 0.750879 0.498953 0.245240 0.060 Uiso 1 1 calc R U . . .
H50C_2 H 0.795690 0.525154 0.250023 0.060 Uiso 1 1 calc R U . . .
B1_2 B 0.8399(3) 0.59705(6) 0.28834(18) 0.0249(8) Uani 1 1 d . . . . .
B2_2 B 0.6684(3) 0.58479(6) 0.34591(17) 0.0225(8) Uani 1 1 d . . . . .
N1_3 N 0.4735(2) 0.74821(4) 0.58448(13) 0.0290(6) Uani 1 1 d . . . . .
N2_3 N 0.5560(2) 0.79378(4) 0.55123(12) 0.0252(6) Uani 1 1 d . . . . .
C1_3 C 0.7129(3) 0.73934(5) 0.61894(15) 0.0266(7) Uani 1 1 d . . . . .
H1A_3 H 0.686630 0.734949 0.661945 0.032 Uiso 1 1 calc R U . . .
H1AB_3 H 0.746257 0.725646 0.598610 0.032 Uiso 1 1 calc R U . . .
C2_3 C 0.7541(3) 0.78218(5) 0.60386(16) 0.0287(7) Uani 1 1 d . . . . .
H2_3 H 0.793303 0.796703 0.607967 0.034 Uiso 1 1 calc R U . . .
C3_3 C 0.6380(3) 0.77804(5) 0.57523(14) 0.0240(7) Uani 1 1 d . . . . .
C4_3 C 0.4388(3) 0.78472(5) 0.52319(16) 0.0295(7) Uani 1 1 d . . . . .
H4A_3 H 0.446227 0.777201 0.480214 0.035 Uiso 1 1 calc R U . . .
H4AB_3 H 0.381180 0.797612 0.515163 0.035 Uiso 1 1 calc R U . . .
C5_3 C 0.3921(3) 0.76748(5) 0.56963(16) 0.0294(7) Uani 1 1 d . . . . .
H5A_3 H 0.379525 0.775352 0.611379 0.035 Uiso 1 1 calc R U . . .
H5AB_3 H 0.313726 0.761542 0.549337 0.035 Uiso 1 1 calc R U . . .
C6_3 C 0.9421(3) 0.75787(5) 0.65647(15) 0.0290(7) Uani 1 1 d . U . . .
N3_3 N 0.9832(2) 0.74933(5) 0.71548(13) 0.0351(6) Uani 1 1 d . U . . .
N4_3 N 1.0338(2) 0.76554(5) 0.62674(13) 0.0377(7) Uani 1 1 d . U . . .
C7_3 C 1.1141(3) 0.75232(7) 0.73121(18) 0.0501(9) Uani 1 1 d . U . . .
H7A_3 H 1.153923 0.737503 0.744117 0.060 Uiso 1 1 calc R U . . .
H7AB_3 H 1.133439 0.763677 0.767210 0.060 Uiso 1 1 calc R U . . .
C8_3 C 1.1502(3) 0.76110(8) 0.66639(18) 0.0534(9) Uani 1 1 d . U . . .
H8A_3 H 1.198106 0.775403 0.673023 0.064 Uiso 1 1 calc R U . . .
H8AB_3 H 1.196701 0.749363 0.645089 0.064 Uiso 1 1 calc R U . . .
C9_3 C 0.6211(3) 0.74416(6) 0.49436(17) 0.0374(7) Uani 1 1 d . U . . .
C10_3 C 0.6392(4) 0.74021(7) 0.4392(2) 0.0577(10) Uani 1 1 d . U . . .
H10_3 H 0.653637 0.737051 0.395103 0.069 Uiso 1 1 calc R U . . .
C11_5 C 0.4323(7) 0.73125(10) 0.6250(3) 0.0313(15) Uani 0.721(19) 1 d G U P B 1
C12_5 C 0.4449(6) 0.73400(11) 0.6933(3) 0.0350(15) Uani 0.721(19) 1 d G U P B 1
C15_5 C 0.3977(5) 0.71762(13) 0.7328(4) 0.0372(16) Uani 0.721(19) 1 d G U P B 1
H15_5 H 0.406271 0.719502 0.779465 0.045 Uiso 0.721(19) 1 calc R U P B 1
C16_5 C 0.3380(5) 0.69849(10) 0.7040(5) 0.0426(18) Uani 0.721(19) 1 d G U P B 1
H16_5 H 0.305821 0.687292 0.730948 0.051 Uiso 0.721(19) 1 calc R U P B 1
C17_5 C 0.3255(5) 0.69573(8) 0.6357(5) 0.0449(17) Uani 0.721(19) 1 d G U P B 1
H17_5 H 0.284739 0.682658 0.615956 0.054 Uiso 0.721(19) 1 calc R U P B 1
C18_5 C 0.3727(6) 0.71211(10) 0.5962(4) 0.0367(15) Uani 0.721(19) 1 d G U P B 1
C13_5 C 0.5128(11) 0.75423(17) 0.7280(6) 0.0412(19) Uani 0.721(19) 1 d . U P B
1
H13A_5 H 0.582047 0.748137 0.757442 0.049 Uiso 0.721(19) 1 calc R U P B 1
H13B_5 H 0.544476 0.763995 0.694178 0.049 Uiso 0.721(19) 1 calc R U P B 1
C14_5 C 0.4385(10) 0.76913(17) 0.7685(6) 0.047(2) Uani 0.721(19) 1 d . U P B 1
H14A_5 H 0.488743 0.781392 0.790145 0.070 Uiso 0.721(19) 1 calc R U P B 1
H14B_5 H 0.406429 0.759648 0.802078 0.070 Uiso 0.721(19) 1 calc R U P B 1
H14C_5 H 0.372224 0.776008 0.739359 0.070 Uiso 0.721(19) 1 calc R U P B 1
C19_5 C 0.3637(8) 0.70751(14) 0.5227(5) 0.0440(17) Uani 0.721(19) 1 d . U P B 1
H19A_5 H 0.285610 0.700181 0.507856 0.053 Uiso 0.721(19) 1 calc R U P B 1
H19B_5 H 0.367163 0.722322 0.498856 0.053 Uiso 0.721(19) 1 calc R U P B 1
C20_5 C 0.4633(7) 0.69202(14) 0.5058(6) 0.0569(19) Uani 0.721(19) 1 d . U P B 1
H20A_5 H 0.476872 0.694576 0.459746 0.085 Uiso 0.721(19) 1 calc R U P B 1
H20B_5 H 0.441027 0.675879 0.511742 0.085 Uiso 0.721(19) 1 calc R U P B 1
H20C_5 H 0.536703 0.695529 0.535077 0.085 Uiso 0.721(19) 1 calc R U P B 1
C11_51 C 0.4333(19) 0.7331(2) 0.6384(7) 0.028(3) Uani 0.279(19) 1 d G U P B -1
C12_51 C 0.4470(18) 0.7392(2) 0.7049(8) 0.026(3) Uani 0.279(19) 1 d G U P B -1
C15_51 C 0.4065(14) 0.7244(3) 0.7514(6) 0.030(3) Uani 0.279(19) 1 d G U P B -1
H15_51 H 0.415805 0.728591 0.796845 0.035 Uiso 0.279(19) 1 calc R U P B -1
C16_51 C 0.3523(12) 0.7037(2) 0.7313(8) 0.029(3) Uani 0.279(19) 1 d G U P B -1
H16_51 H 0.324641 0.693603 0.763007 0.034 Uiso 0.279(19) 1 calc R U P B -1
C17_51 C 0.3387(13) 0.69758(19) 0.6647(9) 0.027(3) Uani 0.279(19) 1 d G U P B
-1
H17_51 H 0.301674 0.683380 0.651010 0.033 Uiso 0.279(19) 1 calc R U P B -1
C18_51 C 0.3792(16) 0.7123(2) 0.6183(7) 0.028(3) Uani 0.279(19) 1 d G U P B -1
C13_51 C 0.507(3) 0.7604(4) 0.7315(15) 0.028(3) Uani 0.279(19) 1 d . U P B -1
H13A_51 H 0.535631 0.769010 0.694393 0.034 Uiso 0.279(19) 1 calc R U P B -1
H13B_51 H 0.578247 0.756032 0.762313 0.034 Uiso 0.279(19) 1 calc R U P B -1
C14_51 C 0.429(2) 0.7767(4) 0.7682(14) 0.032(4) Uani 0.279(19) 1 d . U P B -1
H14A_51 H 0.479909 0.787848 0.794477 0.048 Uiso 0.279(19) 1 calc R U P B -1
H14B_51 H 0.383504 0.767704 0.797463 0.048 Uiso 0.279(19) 1 calc R U P B -1
H14C_51 H 0.372731 0.785030 0.735853 0.048 Uiso 0.279(19) 1 calc R U P B -1
C19_51 C 0.3692(19) 0.7051(3) 0.5479(10) 0.032(3) Uani 0.279(19) 1 d . U P B -1
H19A_51 H 0.378679 0.718811 0.520100 0.039 Uiso 0.279(19) 1 calc R U P B -1
H19B_51 H 0.288164 0.698719 0.534884 0.039 Uiso 0.279(19) 1 calc R U P B -1
C20_51 C 0.4631(17) 0.6869(3) 0.5346(11) 0.038(3) Uani 0.279(19) 1 d . U P B -1
H20A_51 H 0.515151 0.693211 0.503686 0.056 Uiso 0.279(19) 1 calc R U P B -1
H20B_51 H 0.422461 0.673110 0.515255 0.056 Uiso 0.279(19) 1 calc R U P B -1
H20C_51 H 0.511331 0.682822 0.576231 0.056 Uiso 0.279(19) 1 calc R U P B -1
C21_4 C 0.5850(13) 0.81771(13) 0.5443(6) 0.039(3) Uani 0.346(7) 1 d G U P C 1
C22_4 C 0.5738(11) 0.83108(17) 0.5999(5) 0.038(2) Uani 0.346(7) 1 d G U P C 1
C25_4 C 0.5961(11) 0.85464(16) 0.5987(4) 0.047(3) Uani 0.346(7) 1 d G U P C 1
H25_4 H 0.588394 0.863773 0.636718 0.057 Uiso 0.346(7) 1 calc R U P C 1
C26_4 C 0.6295(11) 0.86484(13) 0.5419(5) 0.048(3) Uani 0.346(7) 1 d G U P C 1
H26_4 H 0.644655 0.880940 0.541102 0.058 Uiso 0.346(7) 1 calc R U P C 1
C27_4 C 0.6407(11) 0.85147(18) 0.4863(4) 0.049(3) Uani 0.346(7) 1 d G U P C 1
H27_4 H 0.663517 0.858441 0.447498 0.059 Uiso 0.346(7) 1 calc R U P C 1
C28_4 C 0.6185(13) 0.82791(17) 0.4875(5) 0.051(3) Uani 0.346(7) 1 d DG U P C 1
C23_4 C 0.5350(12) 0.8227(2) 0.6641(7) 0.037(2) Uani 0.346(7) 1 d . U P C 1
H23A_4 H 0.556974 0.806263 0.670195 0.044 Uiso 0.346(7) 1 calc R U P C 1
H23B_4 H 0.578813 0.831481 0.701095 0.044 Uiso 0.346(7) 1 calc R U P C 1
C24_4 C 0.4059(10) 0.82524(17) 0.6669(5) 0.041(3) Uani 0.346(7) 1 d . U P C 1
H24A_4 H 0.384438 0.817947 0.707237 0.061 Uiso 0.346(7) 1 calc R U P C 1
H24B_4 H 0.361804 0.817804 0.628117 0.061 Uiso 0.346(7) 1 calc R U P C 1
H24C_4 H 0.385228 0.841652 0.667058 0.061 Uiso 0.346(7) 1 calc R U P C 1
C29_4 C 0.6200(13) 0.8131(2) 0.4219(7) 0.069(3) Uani 0.346(7) 1 d D U P C 1
H29A_4 H 0.562622 0.800079 0.420715 0.082 Uiso 0.346(7) 1 calc R U P C 1
H29B_4 H 0.599888 0.822702 0.381960 0.082 Uiso 0.346(7) 1 calc R U P C 1
C30_4 C 0.7395(12) 0.8049(3) 0.4260(10) 0.082(3) Uani 0.346(7) 1 d . U P C 1
H30A_4 H 0.750626 0.796402 0.385636 0.123 Uiso 0.346(7) 1 calc R U P C 1
H30B_4 H 0.755630 0.794689 0.464379 0.123 Uiso 0.346(7) 1 calc R U P C 1
H30C_4 H 0.794753 0.818029 0.430946 0.123 Uiso 0.346(7) 1 calc R U P C 1
C21_41 C 0.5817(6) 0.81743(7) 0.5416(3) 0.0332(16) Uani 0.654(7) 1 d G U P C -1
C22_41 C 0.5529(5) 0.83482(10) 0.5839(3) 0.0448(15) Uani 0.654(7) 1 d G U P C
-1
C25_41 C 0.5820(5) 0.85758(8) 0.5716(3) 0.0515(16) Uani 0.654(7) 1 d G U P C -1
H25_41 H 0.562281 0.869474 0.600509 0.062 Uiso 0.654(7) 1 calc R U P C -1
C26_41 C 0.6399(5) 0.86294(7) 0.5170(3) 0.0525(17) Uani 0.654(7) 1 d G U P C -1
H26_41 H 0.659839 0.878496 0.508542 0.063 Uiso 0.654(7) 1 calc R U P C -1
C27_41 C 0.6688(6) 0.84554(9) 0.4747(3) 0.0534(17) Uani 0.654(7) 1 d G U P C -1
H27_41 H 0.708392 0.849207 0.437323 0.064 Uiso 0.654(7) 1 calc R U P C -1
C28_41 C 0.6397(6) 0.82278(8) 0.4870(3) 0.0448(15) Uani 0.654(7) 1 d DG U P C
-1
C23_41 C 0.4886(7) 0.82868(12) 0.6421(4) 0.0569(18) Uani 0.654(7) 1 d . U P C
-1
H23A_41 H 0.439725 0.814657 0.631896 0.068 Uiso 0.654(7) 1 calc R U P C -1
H23B_41 H 0.434235 0.841408 0.651187 0.068 Uiso 0.654(7) 1 calc R U P C -1
C24_41 C 0.5792(7) 0.82437(12) 0.7034(4) 0.068(2) Uani 0.654(7) 1 d . U P C -1
H24A_41 H 0.536451 0.820668 0.741220 0.102 Uiso 0.654(7) 1 calc R U P C -1
H24B_41 H 0.627844 0.838242 0.713232 0.102 Uiso 0.654(7) 1 calc R U P C -1
H24C_41 H 0.631326 0.811448 0.694773 0.102 Uiso 0.654(7) 1 calc R U P C -1
C29_41 C 0.6651(8) 0.80415(13) 0.4380(3) 0.0544(16) Uani 0.654(7) 1 d D U P C
-1
H29A_41 H 0.724252 0.793338 0.460950 0.065 Uiso 0.654(7) 1 calc R U P C -1
H29B_41 H 0.590263 0.795375 0.425760 0.065 Uiso 0.654(7) 1 calc R U P C -1
C30_41 C 0.7116(6) 0.81198(13) 0.3747(3) 0.0648(19) Uani 0.654(7) 1 d . U P C
-1
H30A_41 H 0.716821 0.798696 0.345451 0.097 Uiso 0.654(7) 1 calc R U P C -1
H30B_41 H 0.791185 0.818834 0.385341 0.097 Uiso 0.654(7) 1 calc R U P C -1
H30C_41 H 0.656854 0.823454 0.352530 0.097 Uiso 0.654(7) 1 calc R U P C -1
C31_3 C 0.9149(3) 0.73750(6) 0.76065(15) 0.0322(8) Uani 1 1 d . . . . .
C32_3 C 0.9037(4) 0.71373(6) 0.75464(17) 0.0518(11) Uani 1 1 d . . . . .
C35_3 C 0.8449(4) 0.70238(6) 0.80066(18) 0.0555(12) Uani 1 1 d . . . . .
H35_3 H 0.836162 0.686104 0.798097 0.067 Uiso 1 1 calc R U . . .
C36_3 C 0.7989(3) 0.71418(6) 0.84997(17) 0.0420(9) Uani 1 1 d . . . . .
H36_3 H 0.759313 0.706018 0.881488 0.050 Uiso 1 1 calc R U . . .
C37_3 C 0.8092(3) 0.73758(6) 0.85432(17) 0.0367(8) Uani 1 1 d . . . . .
H37_3 H 0.775849 0.745540 0.888549 0.044 Uiso 1 1 calc R U . . .
C38_3 C 0.8679(3) 0.74993(6) 0.80936(16) 0.0331(8) Uani 1 1 d . . . . .
C33_6 C 0.9789(11) 0.70314(14) 0.7002(4) 0.060(3) Uani 0.600(13) 1 d . U P D 1
H33A_6 H 0.931994 0.704120 0.655944 0.072 Uiso 0.600(13) 1 calc R U P D 1
H33B_6 H 1.054009 0.711944 0.699189 0.072 Uiso 0.600(13) 1 calc R U P D 1
C34_6 C 1.0056(16) 0.6797(3) 0.7165(8) 0.064(3) Uani 0.600(13) 1 d . U P D 1
H34A_6 H 1.057388 0.673324 0.685503 0.096 Uiso 0.600(13) 1 calc R U P D 1
H34B_6 H 0.931061 0.670762 0.713496 0.096 Uiso 0.600(13) 1 calc R U P D 1
H34C_6 H 1.046649 0.678722 0.761662 0.096 Uiso 0.600(13) 1 calc R U P D 1
C33_61 C 0.9171(10) 0.6982(2) 0.6981(5) 0.034(3) Uani 0.400(13) 1 d . U P D -1
H33A_61 H 0.922077 0.707738 0.658255 0.040 Uiso 0.400(13) 1 calc R U P D -1
H33B_61 H 0.844021 0.688600 0.689706 0.040 Uiso 0.400(13) 1 calc R U P D -1
C34_61 C 1.0262(17) 0.6821(4) 0.7070(10) 0.042(3) Uani 0.400(13) 1 d . U P D -1
H34A_61 H 1.034541 0.674338 0.664964 0.063 Uiso 0.400(13) 1 calc R U P D -1
H34B_61 H 1.015207 0.670472 0.740796 0.063 Uiso 0.400(13) 1 calc R U P D -1
H34C_61 H 1.098517 0.691073 0.720905 0.063 Uiso 0.400(13) 1 calc R U P D -1
C39_7 C 0.8879(13) 0.7750(3) 0.8233(5) 0.037(3) Uani 0.600(13) 1 d . . P D 1
H39A_7 H 0.941084 0.781301 0.792396 0.044 Uiso 0.600(13) 1 calc R U P D 1
H39B_7 H 0.928619 0.776856 0.868877 0.044 Uiso 0.600(13) 1 calc R U P D 1
C40_7 C 0.7725(9) 0.78837(16) 0.8164(6) 0.051(3) Uani 0.600(13) 1 d . . P D 1
H40A_7 H 0.787476 0.803950 0.834064 0.077 Uiso 0.600(13) 1 calc R U P D 1
H40B_7 H 0.714479 0.780567 0.840964 0.077 Uiso 0.600(13) 1 calc R U P D 1
H40C_7 H 0.740494 0.789314 0.769505 0.077 Uiso 0.600(13) 1 calc R U P D 1
C39_71 C 0.860(2) 0.7769(4) 0.7985(9) 0.042(4) Uani 0.400(13) 1 d . . P D -1
H39A_71 H 0.941440 0.783433 0.799249 0.050 Uiso 0.400(13) 1 calc R U P D -1
H39B_71 H 0.814862 0.780337 0.754771 0.050 Uiso 0.400(13) 1 calc R U P D -1
C40_71 C 0.7967(16) 0.7881(2) 0.8533(7) 0.053(4) Uani 0.400(13) 1 d . . P D -1
H40A_71 H 0.811634 0.804752 0.854096 0.080 Uiso 0.400(13) 1 calc R U P D -1
H40B_71 H 0.827656 0.781415 0.896169 0.080 Uiso 0.400(13) 1 calc R U P D -1
H40C_71 H 0.710356 0.785261 0.844638 0.080 Uiso 0.400(13) 1 calc R U P D -1
C41_3 C 1.0270(3) 0.77470(6) 0.56016(16) 0.0347(8) Uani 1 1 d . . . . .
C42_3 C 1.0170(3) 0.75886(6) 0.50819(17) 0.0394(9) Uani 1 1 d . . . . .
C43_3 C 1.0064(4) 0.73343(6) 0.51986(19) 0.0515(10) Uani 1 1 d . . . . .
H43A_3 H 1.064855 0.729178 0.558200 0.062 Uiso 1 1 calc R U . . .
H43B_3 H 0.925483 0.730344 0.532310 0.062 Uiso 1 1 calc R U . . .
C44_3 C 1.0258(4) 0.71794(7) 0.4634(2) 0.0652(13) Uani 1 1 d . . . . .
H44A_3 H 1.025792 0.701847 0.478086 0.098 Uiso 1 1 calc R U . . .
H44B_3 H 1.102975 0.721557 0.448077 0.098 Uiso 1 1 calc R U . . .
H44C_3 H 0.961433 0.720270 0.427166 0.098 Uiso 1 1 calc R U . . .
C45_3 C 1.0160(4) 0.76798(7) 0.44488(18) 0.0519(11) Uani 1 1 d . . . . .
H45_3 H 1.009619 0.757914 0.407825 0.062 Uiso 1 1 calc R U . . .
C46_3 C 1.0243(4) 0.79137(7) 0.43522(19) 0.0584(12) Uani 1 1 d . . . . .
H46_3 H 1.023237 0.797239 0.391584 0.070 Uiso 1 1 calc R U . . .
C47_3 C 1.0340(4) 0.80644(7) 0.48815(19) 0.0571(12) Uani 1 1 d . . . . .
H47_3 H 1.038756 0.822560 0.480543 0.069 Uiso 1 1 calc R U . . .
C48_3 C 1.0368(3) 0.79825(7) 0.55214(18) 0.0440(9) Uani 1 1 d . . . . .
C49_3 C 1.0492(4) 0.81467(7) 0.61000(19) 0.0547(10) Uani 1 1 d D U . . .
H49A_3 H 1.007091 0.807927 0.645463 0.066 Uiso 0.891(6) 1 calc R U P E 1
H49B_3 H 1.135053 0.815757 0.627242 0.066 Uiso 0.891(6) 1 calc R U P E 1
H49C_3 H 0.988792 0.827044 0.600983 0.066 Uiso 0.109(6) 1 calc R U P E -1
H49D_3 H 1.030172 0.806218 0.649686 0.066 Uiso 0.109(6) 1 calc R U P E -1
C50_8 C 1.0025(5) 0.83860(8) 0.5965(2) 0.0669(14) Uani 0.891(6) 1 d D U P E 1
H50A_8 H 1.014086 0.847667 0.637380 0.100 Uiso 0.891(6) 1 calc R U P E 1
H50B_8 H 0.916974 0.837920 0.580276 0.100 Uiso 0.891(6) 1 calc R U P E 1
H50C_8 H 1.045857 0.845864 0.562998 0.100 Uiso 0.891(6) 1 calc R U P E 1
C50_81 C 1.166(2) 0.8253(4) 0.6251(17) 0.057(3) Uani 0.109(6) 1 d D U P E -1
H50A_81 H 1.173055 0.831883 0.669745 0.085 Uiso 0.109(6) 1 calc R U P E -1
H50B_81 H 1.175367 0.837539 0.592965 0.085 Uiso 0.109(6) 1 calc R U P E -1
H50C_81 H 1.228404 0.813638 0.622853 0.085 Uiso 0.109(6) 1 calc R U P E -1
B1_3 B 0.6037(3) 0.75095(6) 0.56956(18) 0.0300(7) Uani 1 1 d . U . . .
B2_3 B 0.8051(3) 0.75974(6) 0.62677(16) 0.0232(8) 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
N1_1 C21_1 1.423(4) . ?
N1_1 C5_1 1.447(4) . ?
N1_1 B1_1 1.541(4) . ?
N2_1 C3_1 1.341(3) . ?
N2_1 C11_1 1.444(4) . ?
N2_1 C4_1 1.472(4) . ?
N3_1 C6_1 1.330(4) . ?
N3_1 C31_1 1.441(4) . ?
N3_1 C7_1 1.476(4) . ?
N4_1 C6_1 1.329(3) . ?
N4_1 C41_1 1.438(4) . ?
N4_1 C8_1 1.481(4) . ?
C1_1 B2_1 1.582(4) . ?
C1_1 B1_1 1.643(4) . ?
C1_1 H1A_1 0.9900 . ?
C1_1 H1AB_1 0.9900 . ?
C2_1 C3_1 1.398(4) . ?
C2_1 B2_1 1.463(4) . ?
C2_1 H2_1 0.9500 . ?
C3_1 B1_1 1.614(4) . ?
C4_1 C5_1 1.518(4) . ?
C4_1 H4A_1 0.9900 . ?
C4_1 H4AB_1 0.9900 . ?
C5_1 H5A_1 0.9900 . ?
C5_1 H5AB_1 0.9900 . ?
C6_1 B2_1 1.595(4) . ?
C7_1 C8_1 1.529(4) . ?
C7_1 H7A_1 0.9900 . ?
C7_1 H7AB_1 0.9900 . ?
C8_1 H8A_1 0.9900 . ?
C8_1 H8AB_1 0.9900 . ?
C9_1 C10_1 1.191(4) . ?
C9_1 B1_1 1.627(4) . ?
C10_1 H10_1 0.9500 . ?
C11_1 C18_1 1.379(4) . ?
C11_1 C12_1 1.402(4) . ?
C12_1 C15_1 1.386(4) . ?
C12_1 C13_1 1.506(4) . ?
C13_1 C14_1 1.523(5) . ?
C13_1 H13A_1 0.9900 . ?
C13_1 H13B_1 0.9900 . ?
C14_1 H14A_1 0.9800 . ?
C14_1 H14B_1 0.9800 . ?
C14_1 H14C_1 0.9800 . ?
C15_1 C16_1 1.376(5) . ?
C15_1 H15_1 0.9500 . ?
C16_1 C17_1 1.369(5) . ?
C16_1 H16_1 0.9500 . ?
C17_1 C18_1 1.394(4) . ?
C17_1 H17_1 0.9500 . ?
C18_1 C19_1 1.505(4) . ?
C19_1 C20_1 1.510(5) . ?
C19_1 H19A_1 0.9900 . ?
C19_1 H19B_1 0.9900 . ?
C20_1 H20A_1 0.9800 . ?
C20_1 H20B_1 0.9800 . ?
C20_1 H20C_1 0.9800 . ?
C21_1 C22_1 1.403(4) . ?
C21_1 C28_1 1.405(4) . ?
C22_1 C25_1 1.392(4) . ?
C22_1 C23_1 1.515(4) . ?
C23_1 C24_1 1.522(4) . ?
C23_1 H23A_1 0.9900 . ?
C23_1 H23B_1 0.9900 . ?
C24_1 H24A_1 0.9800 . ?
C24_1 H24B_1 0.9800 . ?
C24_1 H24C_1 0.9800 . ?
C25_1 C26_1 1.381(5) . ?
C25_1 H25_1 0.9500 . ?
C26_1 C27_1 1.372(5) . ?
C26_1 H26_1 0.9500 . ?
C27_1 C28_1 1.387(4) . ?
C27_1 H27_1 0.9500 . ?
C28_1 C29_1 1.499(4) . ?
C29_1 C30_1 1.488(5) . ?
C29_1 H29A_1 0.9900 . ?
C29_1 H29B_1 0.9900 . ?
C30_1 H30A_1 0.9800 . ?
C30_1 H30B_1 0.9800 . ?
C30_1 H30C_1 0.9800 . ?
C31_1 C38_1 1.381(4) . ?
C31_1 C32_1 1.394(4) . ?
C32_1 C35_1 1.387(4) . ?
C32_1 C33_1 1.509(4) . ?
C33_1 C34_1 1.514(4) . ?
C33_1 H33A_1 0.9900 . ?
C33_1 H33B_1 0.9900 . ?
C34_1 H34A_1 0.9800 . ?
C34_1 H34B_1 0.9800 . ?
C34_1 H34C_1 0.9800 . ?
C35_1 C36_1 1.371(4) . ?
C35_1 H35_1 0.9500 . ?
C36_1 C37_1 1.380(4) . ?
C36_1 H36_1 0.9500 . ?
C37_1 C38_1 1.396(4) . ?
C37_1 H37_1 0.9500 . ?
C38_1 C39_1 1.511(4) . ?
C39_1 C40_1 1.522(4) . ?
C39_1 H39A_1 0.9900 . ?
C39_1 H39B_1 0.9900 . ?
C40_1 H40A_1 0.9800 . ?
C40_1 H40B_1 0.9800 . ?
C40_1 H40C_1 0.9800 . ?
C41_1 C48_1 1.387(4) . ?
C41_1 C42_1 1.399(4) . ?
C42_1 C45_1 1.395(4) . ?
C42_1 C43_1 1.505(4) . ?
C43_1 C44_1 1.515(5) . ?
C43_1 H43A_1 0.9900 . ?
C43_1 H43B_1 0.9900 . ?
C44_1 H44A_1 0.9800 . ?
C44_1 H44B_1 0.9800 . ?
C44_1 H44C_1 0.9800 . ?
C45_1 C46_1 1.368(5) . ?
C45_1 H45_1 0.9500 . ?
C46_1 C47_1 1.377(5) . ?
C46_1 H46_1 0.9500 . ?
C47_1 C48_1 1.401(4) . ?
C47_1 H47_1 0.9500 . ?
C48_1 C49_1 1.514(4) . ?
C49_1 C50_1 1.513(4) . ?
C49_1 H49A_1 0.9900 . ?
C49_1 H49B_1 0.9900 . ?
C50_1 H50A_1 0.9800 . ?
C50_1 H50B_1 0.9800 . ?
C50_1 H50C_1 0.9800 . ?
N1_2 C11_2 1.416(4) . ?
N1_2 C5_2 1.451(4) . ?
N1_2 B1_2 1.544(4) . ?
N2_2 C3_2 1.348(4) . ?
N2_2 C21_2 1.437(4) . ?
N2_2 C4_2 1.467(4) . ?
N3_2 C6_2 1.334(4) . ?
N3_2 C31_2 1.432(4) . ?
N3_2 C8_2 1.474(4) . ?
N4_2 C6_2 1.334(4) . ?
N4_2 C41_2 1.447(4) . ?
N4_2 C7_2 1.476(4) . ?
C1_2 B2_2 1.582(4) . ?
C1_2 B1_2 1.628(5) . ?
C1_2 H1A_2 0.9900 . ?
C1_2 H1AB_2 0.9900 . ?
C2_2 C3_2 1.391(4) . ?
C2_2 B2_2 1.470(5) . ?
C2_2 H2_2 0.9500 . ?
C3_2 B1_2 1.614(4) . ?
C4_2 C5_2 1.517(4) . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4AB_2 0.9900 . ?
C5_2 H5A_2 0.9900 . ?
C5_2 H5AB_2 0.9900 . ?
C6_2 B2_2 1.588(5) . ?
C7_2 C8_2 1.521(4) . ?
C7_2 H7A_2 0.9900 . ?
C7_2 H7AB_2 0.9900 . ?
C8_2 H8A_2 0.9900 . ?
C8_2 H8AB_2 0.9900 . ?
C9_2 C10_2 1.190(5) . ?
C9_2 B1_2 1.624(5) . ?
C10_2 H10_2 0.9500 . ?
C11_2 C18_2 1.408(4) . ?
C11_2 C12_2 1.409(4) . ?
C12_2 C15_2 1.400(4) . ?
C12_2 C13_2 1.511(4) . ?
C13_2 C14_91 1.333(15) . ?
C13_2 C14_9 1.488(5) . ?
C13_2 H13A_2 0.9900 . ?
C13_2 H13B_2 0.9900 . ?
C13_2 H13C_2 0.9900 . ?
C13_2 H13D_2 0.9900 . ?
C14_9 C14_91 1.377(15) . ?
C14_9 H14A_9 0.9800 . ?
C14_9 H14B_9 0.9800 . ?
C14_9 H14C_9 0.9800 . ?
C14_91 H14A_91 0.9800 . ?
C14_91 H14B_91 0.9800 . ?
C14_91 H14C_91 0.9800 . ?
C15_2 C16_2 1.381(5) . ?
C15_2 H15_2 0.9500 . ?
C16_2 C17_2 1.376(5) . ?
C16_2 H16_2 0.9500 . ?
C17_2 C18_2 1.389(4) . ?
C17_2 H17_2 0.9500 . ?
C18_2 C19_2 1.494(5) . ?
C19_2 C20_2 1.526(6) . ?
C19_2 H19A_2 0.9900 . ?
C19_2 H19B_2 0.9900 . ?
C20_2 H20A_2 0.9800 . ?
C20_2 H20B_2 0.9800 . ?
C20_2 H20C_2 0.9800 . ?
C21_2 C28_2 1.395(4) . ?
C21_2 C22_2 1.397(4) . ?
C22_2 C25_2 1.392(5) . ?
C22_2 C23_2 1.504(5) . ?
C23_2 C24_2 1.525(5) . ?
C23_2 H23A_2 0.9900 . ?
C23_2 H23B_2 0.9900 . ?
C24_2 H24A_2 0.9800 . ?
C24_2 H24B_2 0.9800 . ?
C24_2 H24C_2 0.9800 . ?
C25_2 C26_2 1.362(5) . ?
C25_2 H25_2 0.9500 . ?
C26_2 C27_2 1.374(5) . ?
C26_2 H26_2 0.9500 . ?
C27_2 C28_2 1.392(5) . ?
C27_2 H27_2 0.9500 . ?
C28_2 C29_2 1.514(5) . ?
C29_2 C30_111 1.468(7) . ?
C29_2 C30_11 1.472(5) . ?
C29_2 H29A_2 0.9900 . ?
C29_2 H29B_2 0.9900 . ?
C29_2 H29C_2 0.9900 . ?
C29_2 H29D_2 0.9900 . ?
C30_11 C30_111 1.31(3) . ?
C30_11 H30A_11 0.9800 . ?
C30_11 H30B_11 0.9800 . ?
C30_11 H30C_11 0.9800 . ?
C30_111 H30A_111 0.9800 . ?
C30_111 H30B_111 0.9800 . ?
C30_111 H30C_111 0.9800 . ?
C31_2 C38_2 1.388(5) . ?
C31_2 C32_2 1.389(4) . ?
C32_2 C35_2 1.392(5) . ?
C32_2 C33_2 1.503(5) . ?
C33_2 C34_2 1.498(5) . ?
C33_2 H33A_2 0.9900 . ?
C33_2 H33B_2 0.9900 . ?
C34_2 H34A_2 0.9800 . ?
C34_2 H34B_2 0.9800 . ?
C34_2 H34C_2 0.9800 . ?
C35_2 C36_2 1.366(5) . ?
C35_2 H35_2 0.9500 . ?
C36_2 C37_2 1.371(5) . ?
C36_2 H36_2 0.9500 . ?
C37_2 C38_2 1.386(5) . ?
C37_2 H37_2 0.9500 . ?
C38_2 C39_2 1.512(5) . ?
C39_2 C40_2 1.481(5) . ?
C39_2 H39A_2 0.9900 . ?
C39_2 H39B_2 0.9900 . ?
C40_2 H40A_2 0.9800 . ?
C40_2 H40B_2 0.9800 . ?
C40_2 H40C_2 0.9800 . ?
C41_2 C48_2 1.397(4) . ?
C41_2 C42_2 1.398(4) . ?
C42_2 C45_2 1.401(5) . ?
C42_2 C43_2 1.502(5) . ?
C43_2 C44_2 1.526(5) . ?
C43_2 H43A_2 0.9900 . ?
C43_2 H43B_2 0.9900 . ?
C44_2 H44A_2 0.9800 . ?
C44_2 H44B_2 0.9800 . ?
C44_2 H44C_2 0.9800 . ?
C45_2 C46_2 1.381(5) . ?
C45_2 H45_2 0.9500 . ?
C46_2 C47_2 1.369(5) . ?
C46_2 H46_2 0.9500 . ?
C47_2 C48_2 1.390(4) . ?
C47_2 H47_2 0.9500 . ?
C48_2 C49_2 1.498(4) . ?
C49_2 C50_2 1.531(4) . ?
C49_2 H49A_2 0.9900 . ?
C49_2 H49B_2 0.9900 . ?
C50_2 H50A_2 0.9800 . ?
C50_2 H50B_2 0.9800 . ?
C50_2 H50C_2 0.9800 . ?
N1_3 C11_5 1.398(5) . ?
N1_3 C5_3 1.453(4) . ?
N1_3 C11_51 1.516(11) . ?
N1_3 B1_3 1.540(4) . ?
N2_3 C3_3 1.347(4) . ?
N2_3 C21_41 1.420(4) . ?
N2_3 C21_4 1.436(8) . ?
N2_3 C4_3 1.471(4) . ?
C1_3 B2_3 1.570(5) . ?
C1_3 B1_3 1.636(5) . ?
C1_3 H1A_3 0.9900 . ?
C1_3 H1AB_3 0.9900 . ?
C2_3 C3_3 1.386(4) . ?
C2_3 B2_3 1.475(5) . ?
C2_3 H2_3 0.9500 . ?
C3_3 B1_3 1.619(5) . ?
C4_3 C5_3 1.513(4) . ?
C4_3 H4A_3 0.9900 . ?
C4_3 H4AB_3 0.9900 . ?
C5_3 H5A_3 0.9900 . ?
C5_3 H5AB_3 0.9900 . ?
C6_3 N3_3 1.330(4) . ?
C6_3 N4_3 1.334(4) . ?
C6_3 B2_3 1.591(5) . ?
N3_3 C31_3 1.441(4) . ?
N3_3 C7_3 1.479(4) . ?
N4_3 C41_3 1.449(4) . ?
N4_3 C8_3 1.476(4) . ?
C7_3 C8_3 1.514(5) . ?
C7_3 H7A_3 0.9900 . ?
C7_3 H7AB_3 0.9900 . ?
C8_3 H8A_3 0.9900 . ?
C8_3 H8AB_3 0.9900 . ?
C9_3 C10_3 1.186(5) . ?
C9_3 B1_3 1.615(5) . ?
C10_3 H10_3 0.9500 . ?
C11_5 C18_51 1.251(17) . ?
C11_5 C12_5 1.3900 . ?
C11_5 C18_5 1.3900 . ?
C11_5 C12_51 1.680(19) . ?
C12_5 C11_51 1.110(18) . ?
C12_5 C15_5 1.3900 . ?
C12_5 C15_51 1.419(18) . ?
C12_5 C13_5 1.527(10) . ?
C12_5 C13_51 1.82(2) . ?
C15_5 C15_51 0.548(10) . ?
C15_5 C16_51 0.956(14) . ?
C15_5 C16_5 1.3900 . ?
C15_5 C12_51 1.504(15) . ?
C15_5 C17_51 1.868(10) . ?
C15_5 H15_5 0.9500 . ?
C16_5 C16_51 0.635(10) . ?
C16_5 C17_51 0.801(11) . ?
C16_5 C17_5 1.3900 . ?
C16_5 C15_51 1.901(11) . ?
C16_5 C18_51 2.022(13) . ?
C16_5 H16_5 0.9500 . ?
C17_5 C17_51 0.603(11) . ?
C17_5 C18_51 1.209(17) . ?
C17_5 C18_5 1.3900 . ?
C17_5 C19_51 1.983(18) . ?
C17_5 C16_51 1.988(10) . ?
C17_5 H17_5 0.9500 . ?
C18_5 C19_51 1.06(2) . ?
C18_5 C19_5 1.510(7) . ?
C18_5 C11_51 1.595(19) . ?
C18_5 C17_51 1.713(14) . ?
C13_5 C12_51 1.204(17) . ?
C13_5 C14_5 1.513(11) . ?
C13_5 C14_51 1.86(3) . ?
C13_5 H13A_5 0.9900 . ?
C13_5 H13B_5 0.9900 . ?
C14_5 C13_51 1.25(3) . ?
C14_5 H14A_5 0.9800 . ?
C14_5 H14B_5 0.9800 . ?
C14_5 H14C_5 0.9800 . ?
C19_5 C19_51 0.529(17) . ?
C19_5 C20_5 1.508(10) . ?
C19_5 C20_51 1.63(2) . ?
C19_5 C18_51 1.953(13) . ?
C19_5 H19A_5 0.9900 . ?
C19_5 H19B_5 0.9900 . ?
C20_5 C20_51 0.656(16) . ?
C20_5 C19_51 1.63(2) . ?
C20_5 H20A_5 0.9800 . ?
C20_5 H20B_5 0.9800 . ?
C20_5 H20C_5 0.9800 . ?
C11_51 C12_51 1.3900 . ?
C11_51 C18_51 1.3900 . ?
C12_51 C15_51 1.3900 . ?
C12_51 C13_51 1.48(2) . ?
C15_51 C16_51 1.3900 . ?
C15_51 H15_51 0.9500 . ?
C16_51 C17_51 1.3900 . ?
C16_51 H16_51 0.9500 . ?
C17_51 C18_51 1.3900 . ?
C17_51 H17_51 0.9500 . ?
C18_51 C19_51 1.484(18) . ?
C13_51 C14_51 1.55(3) . ?
C13_51 H13A_51 0.9900 . ?
C13_51 H13B_51 0.9900 . ?
C14_51 H14A_51 0.9800 . ?
C14_51 H14B_51 0.9800 . ?
C14_51 H14C_51 0.9800 . ?
C19_51 C20_51 1.54(2) . ?
C19_51 H19A_51 0.9900 . ?
C19_51 H19B_51 0.9900 . ?
C20_51 H20A_51 0.9800 . ?
C20_51 H20B_51 0.9800 . ?
C20_51 H20C_51 0.9800 . ?
C21_4 C22_41 1.355(16) . ?
C21_4 C22_4 1.3900 . ?
C21_4 C28_4 1.3900 . ?
C21_4 C28_41 1.413(18) . ?
C22_4 C23_41 1.369(14) . ?
C22_4 C25_4 1.3900 . ?
C22_4 C21_41 1.438(17) . ?
C22_4 C23_4 1.507(15) . ?
C22_4 C25_41 1.648(11) . ?
C25_4 C25_41 0.581(10) . ?
C25_4 C22_41 1.270(15) . ?
C25_4 C26_4 1.3900 . ?
C25_4 C26_41 1.855(10) . ?
C25_4 H25_4 0.9500 . ?
C26_4 C26_41 0.546(11) . ?
C26_4 C25_41 0.951(12) . ?
C26_4 C27_4 1.3900 . ?
C26_4 C27_41 1.862(11) . ?
C26_4 H26_4 0.9500 . ?
C27_4 C27_41 0.541(12) . ?
C27_4 C26_41 0.913(12) . ?
C27_4 C28_4 1.3900 . ?
C27_4 C28_41 1.664(13) . ?
C27_4 C25_41 1.962(10) . ?
C27_4 H27_4 0.9500 . ?
C28_4 C27_41 1.213(16) . ?
C28_4 C21_41 1.365(17) . ?
C28_4 C29_4 1.592(13) . ?
C28_4 C29_41 1.821(11) . ?
C23_4 C23_41 0.732(12) . ?
C23_4 C24_41 0.895(13) . ?
C23_4 C24_4 1.468(17) . ?
C23_4 C22_41 1.810(14) . ?
C23_4 H23A_4 0.9900 . ?
C23_4 H23B_4 0.9900 . ?
C24_4 C23_41 1.127(11) . ?
C24_4 C24_41 2.003(13) . ?
C24_4 H24A_4 0.9800 . ?
C24_4 H24B_4 0.9800 . ?
C24_4 H24C_4 0.9800 . ?
C29_4 C29_41 0.770(13) . ?
C29_4 C30_4 1.418(19) . ?
C29_4 C28_41 1.433(15) . ?
C29_4 C30_41 1.491(15) . ?
C29_4 H29A_4 0.9900 . ?
C29_4 H29B_4 0.9900 . ?
C30_4 C29_41 0.900(13) . ?
C30_4 C30_41 1.131(17) . ?
C30_4 H30A_4 0.9800 . ?
C30_4 H30B_4 0.9800 . ?
C30_4 H30C_4 0.9800 . ?
C21_41 C22_41 1.3900 . ?
C21_41 C28_41 1.3900 . ?
C22_41 C25_41 1.3900 . ?
C22_41 C23_41 1.503(9) . ?
C25_41 C26_41 1.3900 . ?
C25_41 H25_41 0.9500 . ?
C26_41 C27_41 1.3900 . ?
C26_41 H26_41 0.9500 . ?
C27_41 C28_41 1.3900 . ?
C27_41 H27_41 0.9500 . ?
C28_41 C29_41 1.521(7) . ?
C23_41 C24_41 1.533(10) . ?
C23_41 H23A_41 0.9900 . ?
C23_41 H23B_41 0.9900 . ?
C24_41 H24A_41 0.9800 . ?
C24_41 H24B_41 0.9800 . ?
C24_41 H24C_41 0.9800 . ?
C29_41 C30_41 1.517(9) . ?
C29_41 H29A_41 0.9900 . ?
C29_41 H29B_41 0.9900 . ?
C30_41 H30A_41 0.9800 . ?
C30_41 H30B_41 0.9800 . ?
C30_41 H30C_41 0.9800 . ?
C31_3 C38_3 1.381(4) . ?
C31_3 C32_3 1.388(5) . ?
C32_3 C35_3 1.378(5) . ?
C32_3 C33_61 1.485(12) . ?
C32_3 C33_6 1.595(9) . ?
C35_3 C36_3 1.367(5) . ?
C35_3 H35_3 0.9500 . ?
C36_3 C37_3 1.364(5) . ?
C36_3 H36_3 0.9500 . ?
C37_3 C38_3 1.390(4) . ?
C37_3 H37_3 0.9500 . ?
C38_3 C39_7 1.491(16) . ?
C38_3 C39_71 1.58(2) . ?
C33_6 C33_61 0.749(10) . ?
C33_6 C34_61 1.33(2) . ?
C33_6 C34_6 1.43(2) . ?
C33_6 H33A_6 0.9900 . ?
C33_6 H33B_6 0.9900 . ?
C34_6 C33_61 1.481(16) . ?
C34_6 H34A_6 0.9800 . ?
C34_6 H34B_6 0.9800 . ?
C34_6 H34C_6 0.9800 . ?
C33_61 C34_61 1.54(3) . ?
C33_61 H33A_61 0.9900 . ?
C33_61 H33B_61 0.9900 . ?
C34_61 H34A_61 0.9800 . ?
C34_61 H34B_61 0.9800 . ?
C34_61 H34C_61 0.9800 . ?
C39_7 C39_71 0.574(16) . ?
C39_7 C40_71 1.47(2) . ?
C39_7 C40_7 1.51(2) . ?
C39_7 H39A_7 0.9900 . ?
C39_7 H39B_7 0.9900 . ?
C40_7 C40_71 0.769(12) . ?
C40_7 C39_71 1.27(3) . ?
C40_7 H40A_7 0.9800 . ?
C40_7 H40B_7 0.9800 . ?
C40_7 H40C_7 0.9800 . ?
C39_71 C40_71 1.54(3) . ?
C39_71 H39A_71 0.9900 . ?
C39_71 H39B_71 0.9900 . ?
C40_71 H40A_71 0.9800 . ?
C40_71 H40B_71 0.9800 . ?
C40_71 H40C_71 0.9800 . ?
C41_3 C48_3 1.381(5) . ?
C41_3 C42_3 1.396(5) . ?
C42_3 C45_3 1.392(5) . ?
C42_3 C43_3 1.501(5) . ?
C43_3 C44_3 1.495(5) . ?
C43_3 H43A_3 0.9900 . ?
C43_3 H43B_3 0.9900 . ?
C44_3 H44A_3 0.9800 . ?
C44_3 H44B_3 0.9800 . ?
C44_3 H44C_3 0.9800 . ?
C45_3 C46_3 1.375(5) . ?
C45_3 H45_3 0.9500 . ?
C46_3 C47_3 1.382(5) . ?
C46_3 H46_3 0.9500 . ?
C47_3 C48_3 1.384(5) . ?
C47_3 H47_3 0.9500 . ?
C48_3 C49_3 1.508(5) . ?
C49_3 C50_81 1.451(18) . ?
C49_3 C50_8 1.497(6) . ?
C49_3 H49A_3 0.9900 . ?
C49_3 H49B_3 0.9900 . ?
C49_3 H49C_3 0.9900 . ?
C49_3 H49D_3 0.9900 . ?
C50_8 C50_81 2.02(3) . ?
C50_8 H50A_8 0.9800 . ?
C50_8 H50B_8 0.9800 . ?
C50_8 H50C_8 0.9800 . ?
C50_81 H50A_81 0.9800 . ?
C50_81 H50B_81 0.9800 . ?
C50_81 H50C_81 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
C21_1 N1_1 C5_1 114.2(2) . . ?
C21_1 N1_1 B1_1 122.8(2) . . ?
C5_1 N1_1 B1_1 118.7(2) . . ?
C3_1 N2_1 C11_1 121.5(2) . . ?
C3_1 N2_1 C4_1 116.8(2) . . ?
C11_1 N2_1 C4_1 121.1(2) . . ?
C6_1 N3_1 C31_1 124.9(2) . . ?
C6_1 N3_1 C7_1 112.8(2) . . ?
C31_1 N3_1 C7_1 122.3(2) . . ?
C6_1 N4_1 C41_1 124.7(2) . . ?
C6_1 N4_1 C8_1 111.9(2) . . ?
C41_1 N4_1 C8_1 122.8(2) . . ?
B2_1 C1_1 B1_1 101.1(2) . . ?
B2_1 C1_1 H1A_1 111.5 . . ?
B1_1 C1_1 H1A_1 111.5 . . ?
B2_1 C1_1 H1AB_1 111.5 . . ?
B1_1 C1_1 H1AB_1 111.5 . . ?
H1A_1 C1_1 H1AB_1 109.4 . . ?
C3_1 C2_1 B2_1 106.8(3) . . ?
C3_1 C2_1 H2_1 126.6 . . ?
B2_1 C2_1 H2_1 126.6 . . ?
N2_1 C3_1 C2_1 126.8(3) . . ?
N2_1 C3_1 B1_1 119.0(2) . . ?
C2_1 C3_1 B1_1 114.2(2) . . ?
N2_1 C4_1 C5_1 111.1(2) . . ?
N2_1 C4_1 H4A_1 109.4 . . ?
C5_1 C4_1 H4A_1 109.4 . . ?
N2_1 C4_1 H4AB_1 109.4 . . ?
C5_1 C4_1 H4AB_1 109.4 . . ?
H4A_1 C4_1 H4AB_1 108.0 . . ?
N1_1 C5_1 C4_1 112.2(2) . . ?
N1_1 C5_1 H5A_1 109.2 . . ?
C4_1 C5_1 H5A_1 109.2 . . ?
N1_1 C5_1 H5AB_1 109.2 . . ?
C4_1 C5_1 H5AB_1 109.2 . . ?
H5A_1 C5_1 H5AB_1 107.9 . . ?
N4_1 C6_1 N3_1 109.9(2) . . ?
N4_1 C6_1 B2_1 126.2(2) . . ?
N3_1 C6_1 B2_1 123.9(2) . . ?
N3_1 C7_1 C8_1 102.1(2) . . ?
N3_1 C7_1 H7A_1 111.3 . . ?
C8_1 C7_1 H7A_1 111.3 . . ?
N3_1 C7_1 H7AB_1 111.3 . . ?
C8_1 C7_1 H7AB_1 111.3 . . ?
H7A_1 C7_1 H7AB_1 109.2 . . ?
N4_1 C8_1 C7_1 103.1(2) . . ?
N4_1 C8_1 H8A_1 111.1 . . ?
C7_1 C8_1 H8A_1 111.1 . . ?
N4_1 C8_1 H8AB_1 111.1 . . ?
C7_1 C8_1 H8AB_1 111.1 . . ?
H8A_1 C8_1 H8AB_1 109.1 . . ?
C10_1 C9_1 B1_1 177.4(3) . . ?
C9_1 C10_1 H10_1 180.0 . . ?
C18_1 C11_1 C12_1 122.2(3) . . ?
C18_1 C11_1 N2_1 119.8(3) . . ?
C12_1 C11_1 N2_1 117.9(3) . . ?
C15_1 C12_1 C11_1 117.6(3) . . ?
C15_1 C12_1 C13_1 119.5(3) . . ?
C11_1 C12_1 C13_1 122.9(3) . . ?
C12_1 C13_1 C14_1 112.0(3) . . ?
C12_1 C13_1 H13A_1 109.2 . . ?
C14_1 C13_1 H13A_1 109.2 . . ?
C12_1 C13_1 H13B_1 109.2 . . ?
C14_1 C13_1 H13B_1 109.2 . . ?
H13A_1 C13_1 H13B_1 107.9 . . ?
C13_1 C14_1 H14A_1 109.5 . . ?
C13_1 C14_1 H14B_1 109.5 . . ?
H14A_1 C14_1 H14B_1 109.5 . . ?
C13_1 C14_1 H14C_1 109.5 . . ?
H14A_1 C14_1 H14C_1 109.5 . . ?
H14B_1 C14_1 H14C_1 109.5 . . ?
C16_1 C15_1 C12_1 120.9(3) . . ?
C16_1 C15_1 H15_1 119.5 . . ?
C12_1 C15_1 H15_1 119.5 . . ?
C17_1 C16_1 C15_1 120.5(3) . . ?
C17_1 C16_1 H16_1 119.8 . . ?
C15_1 C16_1 H16_1 119.8 . . ?
C16_1 C17_1 C18_1 120.7(3) . . ?
C16_1 C17_1 H17_1 119.6 . . ?
C18_1 C17_1 H17_1 119.6 . . ?
C11_1 C18_1 C17_1 118.0(3) . . ?
C11_1 C18_1 C19_1 122.7(3) . . ?
C17_1 C18_1 C19_1 119.3(3) . . ?
C18_1 C19_1 C20_1 113.2(3) . . ?
C18_1 C19_1 H19A_1 108.9 . . ?
C20_1 C19_1 H19A_1 108.9 . . ?
C18_1 C19_1 H19B_1 108.9 . . ?
C20_1 C19_1 H19B_1 108.9 . . ?
H19A_1 C19_1 H19B_1 107.7 . . ?
C19_1 C20_1 H20A_1 109.5 . . ?
C19_1 C20_1 H20B_1 109.5 . . ?
H20A_1 C20_1 H20B_1 109.5 . . ?
C19_1 C20_1 H20C_1 109.5 . . ?
H20A_1 C20_1 H20C_1 109.5 . . ?
H20B_1 C20_1 H20C_1 109.5 . . ?
C22_1 C21_1 C28_1 119.3(3) . . ?
C22_1 C21_1 N1_1 121.9(3) . . ?
C28_1 C21_1 N1_1 118.8(3) . . ?
C25_1 C22_1 C21_1 119.4(3) . . ?
C25_1 C22_1 C23_1 119.3(3) . . ?
C21_1 C22_1 C23_1 121.2(3) . . ?
C22_1 C23_1 C24_1 114.4(3) . . ?
C22_1 C23_1 H23A_1 108.7 . . ?
C24_1 C23_1 H23A_1 108.7 . . ?
C22_1 C23_1 H23B_1 108.7 . . ?
C24_1 C23_1 H23B_1 108.7 . . ?
H23A_1 C23_1 H23B_1 107.6 . . ?
C23_1 C24_1 H24A_1 109.5 . . ?
C23_1 C24_1 H24B_1 109.5 . . ?
H24A_1 C24_1 H24B_1 109.5 . . ?
C23_1 C24_1 H24C_1 109.5 . . ?
H24A_1 C24_1 H24C_1 109.5 . . ?
H24B_1 C24_1 H24C_1 109.5 . . ?
C26_1 C25_1 C22_1 120.8(3) . . ?
C26_1 C25_1 H25_1 119.6 . . ?
C22_1 C25_1 H25_1 119.6 . . ?
C27_1 C26_1 C25_1 119.7(3) . . ?
C27_1 C26_1 H26_1 120.2 . . ?
C25_1 C26_1 H26_1 120.2 . . ?
C26_1 C27_1 C28_1 121.3(3) . . ?
C26_1 C27_1 H27_1 119.3 . . ?
C28_1 C27_1 H27_1 119.3 . . ?
C27_1 C28_1 C21_1 119.4(3) . . ?
C27_1 C28_1 C29_1 120.0(3) . . ?
C21_1 C28_1 C29_1 120.6(3) . . ?
C30_1 C29_1 C28_1 111.6(3) . . ?
C30_1 C29_1 H29A_1 109.3 . . ?
C28_1 C29_1 H29A_1 109.3 . . ?
C30_1 C29_1 H29B_1 109.3 . . ?
C28_1 C29_1 H29B_1 109.3 . . ?
H29A_1 C29_1 H29B_1 108.0 . . ?
C29_1 C30_1 H30A_1 109.5 . . ?
C29_1 C30_1 H30B_1 109.5 . . ?
H30A_1 C30_1 H30B_1 109.5 . . ?
C29_1 C30_1 H30C_1 109.5 . . ?
H30A_1 C30_1 H30C_1 109.5 . . ?
H30B_1 C30_1 H30C_1 109.5 . . ?
C38_1 C31_1 C32_1 123.3(3) . . ?
C38_1 C31_1 N3_1 119.0(3) . . ?
C32_1 C31_1 N3_1 117.7(3) . . ?
C35_1 C32_1 C31_1 117.3(3) . . ?
C35_1 C32_1 C33_1 122.1(3) . . ?
C31_1 C32_1 C33_1 120.5(3) . . ?
C32_1 C33_1 C34_1 115.2(3) . . ?
C32_1 C33_1 H33A_1 108.5 . . ?
C34_1 C33_1 H33A_1 108.5 . . ?
C32_1 C33_1 H33B_1 108.5 . . ?
C34_1 C33_1 H33B_1 108.5 . . ?
H33A_1 C33_1 H33B_1 107.5 . . ?
C33_1 C34_1 H34A_1 109.5 . . ?
C33_1 C34_1 H34B_1 109.5 . . ?
H34A_1 C34_1 H34B_1 109.5 . . ?
C33_1 C34_1 H34C_1 109.5 . . ?
H34A_1 C34_1 H34C_1 109.5 . . ?
H34B_1 C34_1 H34C_1 109.5 . . ?
C36_1 C35_1 C32_1 120.8(3) . . ?
C36_1 C35_1 H35_1 119.6 . . ?
C32_1 C35_1 H35_1 119.6 . . ?
C35_1 C36_1 C37_1 120.7(3) . . ?
C35_1 C36_1 H36_1 119.6 . . ?
C37_1 C36_1 H36_1 119.6 . . ?
C36_1 C37_1 C38_1 120.5(3) . . ?
C36_1 C37_1 H37_1 119.7 . . ?
C38_1 C37_1 H37_1 119.7 . . ?
C31_1 C38_1 C37_1 117.2(3) . . ?
C31_1 C38_1 C39_1 123.6(3) . . ?
C37_1 C38_1 C39_1 119.2(3) . . ?
C38_1 C39_1 C40_1 112.6(3) . . ?
C38_1 C39_1 H39A_1 109.1 . . ?
C40_1 C39_1 H39A_1 109.1 . . ?
C38_1 C39_1 H39B_1 109.1 . . ?
C40_1 C39_1 H39B_1 109.1 . . ?
H39A_1 C39_1 H39B_1 107.8 . . ?
C39_1 C40_1 H40A_1 109.5 . . ?
C39_1 C40_1 H40B_1 109.5 . . ?
H40A_1 C40_1 H40B_1 109.5 . . ?
C39_1 C40_1 H40C_1 109.5 . . ?
H40A_1 C40_1 H40C_1 109.5 . . ?
H40B_1 C40_1 H40C_1 109.5 . . ?
C48_1 C41_1 C42_1 123.3(3) . . ?
C48_1 C41_1 N4_1 117.7(3) . . ?
C42_1 C41_1 N4_1 119.0(3) . . ?
C45_1 C42_1 C41_1 116.9(3) . . ?
C45_1 C42_1 C43_1 121.8(3) . . ?
C41_1 C42_1 C43_1 121.3(3) . . ?
C42_1 C43_1 C44_1 115.7(3) . . ?
C42_1 C43_1 H43A_1 108.4 . . ?
C44_1 C43_1 H43A_1 108.4 . . ?
C42_1 C43_1 H43B_1 108.4 . . ?
C44_1 C43_1 H43B_1 108.4 . . ?
H43A_1 C43_1 H43B_1 107.4 . . ?
C43_1 C44_1 H44A_1 109.5 . . ?
C43_1 C44_1 H44B_1 109.5 . . ?
H44A_1 C44_1 H44B_1 109.5 . . ?
C43_1 C44_1 H44C_1 109.5 . . ?
H44A_1 C44_1 H44C_1 109.5 . . ?
H44B_1 C44_1 H44C_1 109.5 . . ?
C46_1 C45_1 C42_1 120.6(3) . . ?
C46_1 C45_1 H45_1 119.7 . . ?
C42_1 C45_1 H45_1 119.7 . . ?
C45_1 C46_1 C47_1 121.9(3) . . ?
C45_1 C46_1 H46_1 119.1 . . ?
C47_1 C46_1 H46_1 119.1 . . ?
C46_1 C47_1 C48_1 119.6(3) . . ?
C46_1 C47_1 H47_1 120.2 . . ?
C48_1 C47_1 H47_1 120.2 . . ?
C41_1 C48_1 C47_1 117.7(3) . . ?
C41_1 C48_1 C49_1 121.2(3) . . ?
C47_1 C48_1 C49_1 121.1(3) . . ?
C50_1 C49_1 C48_1 116.8(3) . . ?
C50_1 C49_1 H49A_1 108.1 . . ?
C48_1 C49_1 H49A_1 108.1 . . ?
C50_1 C49_1 H49B_1 108.1 . . ?
C48_1 C49_1 H49B_1 108.1 . . ?
H49A_1 C49_1 H49B_1 107.3 . . ?
C49_1 C50_1 H50A_1 109.5 . . ?
C49_1 C50_1 H50B_1 109.5 . . ?
H50A_1 C50_1 H50B_1 109.5 . . ?
C49_1 C50_1 H50C_1 109.5 . . ?
H50A_1 C50_1 H50C_1 109.5 . . ?
H50B_1 C50_1 H50C_1 109.5 . . ?
N1_1 B1_1 C3_1 107.8(2) . . ?
N1_1 B1_1 C9_1 112.4(2) . . ?
C3_1 B1_1 C9_1 105.4(2) . . ?
N1_1 B1_1 C1_1 119.7(2) . . ?
C3_1 B1_1 C1_1 101.7(2) . . ?
C9_1 B1_1 C1_1 108.4(2) . . ?
C2_1 B2_1 C1_1 114.5(3) . . ?
C2_1 B2_1 C6_1 121.9(3) . . ?
C1_1 B2_1 C6_1 123.7(3) . . ?
C11_2 N1_2 C5_2 114.4(2) . . ?
C11_2 N1_2 B1_2 124.2(2) . . ?
C5_2 N1_2 B1_2 119.3(2) . . ?
C3_2 N2_2 C21_2 122.6(3) . . ?
C3_2 N2_2 C4_2 116.2(2) . . ?
C21_2 N2_2 C4_2 120.6(2) . . ?
C6_2 N3_2 C31_2 126.3(3) . . ?
C6_2 N3_2 C8_2 112.7(3) . . ?
C31_2 N3_2 C8_2 120.9(2) . . ?
C6_2 N4_2 C41_2 126.8(2) . . ?
C6_2 N4_2 C7_2 112.2(2) . . ?
C41_2 N4_2 C7_2 121.0(2) . . ?
B2_2 C1_2 B1_2 101.0(2) . . ?
B2_2 C1_2 H1A_2 111.6 . . ?
B1_2 C1_2 H1A_2 111.6 . . ?
B2_2 C1_2 H1AB_2 111.6 . . ?
B1_2 C1_2 H1AB_2 111.6 . . ?
H1A_2 C1_2 H1AB_2 109.4 . . ?
C3_2 C2_2 B2_2 107.0(3) . . ?
C3_2 C2_2 H2_2 126.5 . . ?
B2_2 C2_2 H2_2 126.5 . . ?
N2_2 C3_2 C2_2 126.8(3) . . ?
N2_2 C3_2 B1_2 119.4(3) . . ?
C2_2 C3_2 B1_2 113.7(3) . . ?
N2_2 C4_2 C5_2 111.8(3) . . ?
N2_2 C4_2 H4A_2 109.3 . . ?
C5_2 C4_2 H4A_2 109.3 . . ?
N2_2 C4_2 H4AB_2 109.3 . . ?
C5_2 C4_2 H4AB_2 109.3 . . ?
H4A_2 C4_2 H4AB_2 107.9 . . ?
N1_2 C5_2 C4_2 111.6(3) . . ?
N1_2 C5_2 H5A_2 109.3 . . ?
C4_2 C5_2 H5A_2 109.3 . . ?
N1_2 C5_2 H5AB_2 109.3 . . ?
C4_2 C5_2 H5AB_2 109.3 . . ?
H5A_2 C5_2 H5AB_2 108.0 . . ?
N3_2 C6_2 N4_2 108.8(3) . . ?
N3_2 C6_2 B2_2 123.2(3) . . ?
N4_2 C6_2 B2_2 127.8(3) . . ?
N4_2 C7_2 C8_2 102.4(2) . . ?
N4_2 C7_2 H7A_2 111.3 . . ?
C8_2 C7_2 H7A_2 111.3 . . ?
N4_2 C7_2 H7AB_2 111.3 . . ?
C8_2 C7_2 H7AB_2 111.3 . . ?
H7A_2 C7_2 H7AB_2 109.2 . . ?
N3_2 C8_2 C7_2 102.1(2) . . ?
N3_2 C8_2 H8A_2 111.3 . . ?
C7_2 C8_2 H8A_2 111.3 . . ?
N3_2 C8_2 H8AB_2 111.3 . . ?
C7_2 C8_2 H8AB_2 111.3 . . ?
H8A_2 C8_2 H8AB_2 109.2 . . ?
C10_2 C9_2 B1_2 177.3(4) . . ?
C9_2 C10_2 H10_2 180.0 . . ?
C18_2 C11_2 C12_2 119.3(3) . . ?
C18_2 C11_2 N1_2 119.3(3) . . ?
C12_2 C11_2 N1_2 121.4(3) . . ?
C15_2 C12_2 C11_2 118.9(3) . . ?
C15_2 C12_2 C13_2 118.8(3) . . ?
C11_2 C12_2 C13_2 122.3(3) . . ?
C14_91 C13_2 C14_9 58.1(8) . . ?
C14_91 C13_2 C12_2 131.2(12) . . ?
C14_9 C13_2 C12_2 115.4(3) . . ?
C14_91 C13_2 H13A_2 119.6 . . ?
C14_9 C13_2 H13A_2 108.4 . . ?
C12_2 C13_2 H13A_2 108.4 . . ?
C14_91 C13_2 H13B_2 50.3 . . ?
C14_9 C13_2 H13B_2 108.4 . . ?
C12_2 C13_2 H13B_2 108.4 . . ?
H13A_2 C13_2 H13B_2 107.5 . . ?
C14_91 C13_2 H13C_2 104.5 . . ?
C14_9 C13_2 H13C_2 53.2 . . ?
C12_2 C13_2 H13C_2 104.5 . . ?
H13A_2 C13_2 H13C_2 63.1 . . ?
H13B_2 C13_2 H13C_2 147.0 . . ?
C14_91 C13_2 H13D_2 104.5 . . ?
C14_9 C13_2 H13D_2 138.0 . . ?
C12_2 C13_2 H13D_2 104.5 . . ?
H13A_2 C13_2 H13D_2 43.0 . . ?
H13B_2 C13_2 H13D_2 68.4 . . ?
H13C_2 C13_2 H13D_2 105.6 . . ?
C14_91 C14_9 C13_2 55.3(8) . . ?
C14_91 C14_9 H14A_9 70.3 . . ?
C13_2 C14_9 H14A_9 109.5 . . ?
C14_91 C14_9 H14B_9 161.0 . . ?
C13_2 C14_9 H14B_9 109.5 . . ?
H14A_9 C14_9 H14B_9 109.5 . . ?
C14_91 C14_9 H14C_9 87.8 . . ?
C13_2 C14_9 H14C_9 109.5 . . ?
H14A_9 C14_9 H14C_9 109.5 . . ?
H14B_9 C14_9 H14C_9 109.5 . . ?
C13_2 C14_91 C14_9 66.6(6) . . ?
C13_2 C14_91 H14A_91 109.5 . . ?
C14_9 C14_91 H14A_91 91.2 . . ?
C13_2 C14_91 H14B_91 109.5 . . ?
C14_9 C14_91 H14B_91 56.3 . . ?
H14A_91 C14_91 H14B_91 109.5 . . ?
C13_2 C14_91 H14C_91 109.5 . . ?
C14_9 C14_91 H14C_91 158.7 . . ?
H14A_91 C14_91 H14C_91 109.5 . . ?
H14B_91 C14_91 H14C_91 109.5 . . ?
C16_2 C15_2 C12_2 121.3(3) . . ?
C16_2 C15_2 H15_2 119.4 . . ?
C12_2 C15_2 H15_2 119.4 . . ?
C17_2 C16_2 C15_2 119.6(3) . . ?
C17_2 C16_2 H16_2 120.2 . . ?
C15_2 C16_2 H16_2 120.2 . . ?
C16_2 C17_2 C18_2 121.0(3) . . ?
C16_2 C17_2 H17_2 119.5 . . ?
C18_2 C17_2 H17_2 119.5 . . ?
C17_2 C18_2 C11_2 119.8(3) . . ?
C17_2 C18_2 C19_2 119.7(3) . . ?
C11_2 C18_2 C19_2 120.4(3) . . ?
C18_2 C19_2 C20_2 111.0(3) . . ?
C18_2 C19_2 H19A_2 109.4 . . ?
C20_2 C19_2 H19A_2 109.4 . . ?
C18_2 C19_2 H19B_2 109.4 . . ?
C20_2 C19_2 H19B_2 109.4 . . ?
H19A_2 C19_2 H19B_2 108.0 . . ?
C19_2 C20_2 H20A_2 109.5 . . ?
C19_2 C20_2 H20B_2 109.5 . . ?
H20A_2 C20_2 H20B_2 109.5 . . ?
C19_2 C20_2 H20C_2 109.5 . . ?
H20A_2 C20_2 H20C_2 109.5 . . ?
H20B_2 C20_2 H20C_2 109.5 . . ?
C28_2 C21_2 C22_2 121.6(3) . . ?
C28_2 C21_2 N2_2 118.5(3) . . ?
C22_2 C21_2 N2_2 119.8(3) . . ?
C25_2 C22_2 C21_2 118.0(3) . . ?
C25_2 C22_2 C23_2 120.2(3) . . ?
C21_2 C22_2 C23_2 121.7(3) . . ?
C22_2 C23_2 C24_2 111.7(3) . . ?
C22_2 C23_2 H23A_2 109.3 . . ?
C24_2 C23_2 H23A_2 109.3 . . ?
C22_2 C23_2 H23B_2 109.3 . . ?
C24_2 C23_2 H23B_2 109.3 . . ?
H23A_2 C23_2 H23B_2 107.9 . . ?
C23_2 C24_2 H24A_2 109.5 . . ?
C23_2 C24_2 H24B_2 109.5 . . ?
H24A_2 C24_2 H24B_2 109.5 . . ?
C23_2 C24_2 H24C_2 109.5 . . ?
H24A_2 C24_2 H24C_2 109.5 . . ?
H24B_2 C24_2 H24C_2 109.5 . . ?
C26_2 C25_2 C22_2 121.1(3) . . ?
C26_2 C25_2 H25_2 119.4 . . ?
C22_2 C25_2 H25_2 119.4 . . ?
C25_2 C26_2 C27_2 120.3(3) . . ?
C25_2 C26_2 H26_2 119.8 . . ?
C27_2 C26_2 H26_2 119.8 . . ?
C26_2 C27_2 C28_2 121.1(3) . . ?
C26_2 C27_2 H27_2 119.5 . . ?
C28_2 C27_2 H27_2 119.5 . . ?
C27_2 C28_2 C21_2 117.8(3) . . ?
C27_2 C28_2 C29_2 121.9(3) . . ?
C21_2 C28_2 C29_2 120.3(3) . . ?
C30_111 C29_2 C30_11 53.1(13) . . ?
C30_111 C29_2 C28_2 109.8(12) . . ?
C30_11 C29_2 C28_2 116.4(3) . . ?
C38_2 C31_2 C32_2 123.2(3) . . ?
C38_2 C31_2 N3_2 117.3(3) . . ?
C32_2 C31_2 N3_2 119.5(3) . . ?
C31_2 C32_2 C35_2 116.8(3) . . ?
C31_2 C32_2 C33_2 124.3(3) . . ?
C35_2 C32_2 C33_2 118.9(3) . . ?
C34_2 C33_2 C32_2 113.8(3) . . ?
C34_2 C33_2 H33A_2 108.8 . . ?
C32_2 C33_2 H33A_2 108.8 . . ?
C34_2 C33_2 H33B_2 108.8 . . ?
C32_2 C33_2 H33B_2 108.8 . . ?
H33A_2 C33_2 H33B_2 107.7 . . ?
C33_2 C34_2 H34A_2 109.5 . . ?
C33_2 C34_2 H34B_2 109.5 . . ?
H34A_2 C34_2 H34B_2 109.5 . . ?
C33_2 C34_2 H34C_2 109.5 . . ?
H34A_2 C34_2 H34C_2 109.5 . . ?
H34B_2 C34_2 H34C_2 109.5 . . ?
C36_2 C35_2 C32_2 121.3(3) . . ?
C36_2 C35_2 H35_2 119.3 . . ?
C32_2 C35_2 H35_2 119.3 . . ?
C35_2 C36_2 C37_2 120.3(3) . . ?
C35_2 C36_2 H36_2 119.9 . . ?
C37_2 C36_2 H36_2 119.9 . . ?
C36_2 C37_2 C38_2 121.2(4) . . ?
C36_2 C37_2 H37_2 119.4 . . ?
C38_2 C37_2 H37_2 119.4 . . ?
C37_2 C38_2 C31_2 117.1(3) . . ?
C37_2 C38_2 C39_2 122.3(3) . . ?
C31_2 C38_2 C39_2 120.5(3) . . ?
C40_2 C39_2 C38_2 116.2(3) . . ?
C40_2 C39_2 H39A_2 108.2 . . ?
C38_2 C39_2 H39A_2 108.2 . . ?
C40_2 C39_2 H39B_2 108.2 . . ?
C38_2 C39_2 H39B_2 108.2 . . ?
H39A_2 C39_2 H39B_2 107.4 . . ?
C39_2 C40_2 H40A_2 109.5 . . ?
C39_2 C40_2 H40B_2 109.5 . . ?
H40A_2 C40_2 H40B_2 109.5 . . ?
C39_2 C40_2 H40C_2 109.5 . . ?
H40A_2 C40_2 H40C_2 109.5 . . ?
H40B_2 C40_2 H40C_2 109.5 . . ?
C48_2 C41_2 C42_2 122.7(3) . . ?
C48_2 C41_2 N4_2 119.6(3) . . ?
C42_2 C41_2 N4_2 117.6(3) . . ?
C41_2 C42_2 C45_2 116.8(3) . . ?
C41_2 C42_2 C43_2 122.0(3) . . ?
C45_2 C42_2 C43_2 121.2(3) . . ?
C42_2 C43_2 C44_2 113.5(3) . . ?
C42_2 C43_2 H43A_2 108.9 . . ?
C44_2 C43_2 H43A_2 108.9 . . ?
C42_2 C43_2 H43B_2 108.9 . . ?
C44_2 C43_2 H43B_2 108.9 . . ?
H43A_2 C43_2 H43B_2 107.7 . . ?
C43_2 C44_2 H44A_2 109.5 . . ?
C43_2 C44_2 H44B_2 109.5 . . ?
H44A_2 C44_2 H44B_2 109.5 . . ?
C43_2 C44_2 H44C_2 109.5 . . ?
H44A_2 C44_2 H44C_2 109.5 . . ?
H44B_2 C44_2 H44C_2 109.5 . . ?
C46_2 C45_2 C42_2 121.3(3) . . ?
C46_2 C45_2 H45_2 119.3 . . ?
C42_2 C45_2 H45_2 119.3 . . ?
C47_2 C46_2 C45_2 120.1(3) . . ?
C47_2 C46_2 H46_2 120.0 . . ?
C45_2 C46_2 H46_2 120.0 . . ?
C46_2 C47_2 C48_2 121.5(3) . . ?
C46_2 C47_2 H47_2 119.2 . . ?
C48_2 C47_2 H47_2 119.2 . . ?
C47_2 C48_2 C41_2 117.5(3) . . ?
C47_2 C48_2 C49_2 120.6(3) . . ?
C41_2 C48_2 C49_2 121.9(3) . . ?
C48_2 C49_2 C50_2 114.2(3) . . ?
C48_2 C49_2 H49A_2 108.7 . . ?
C50_2 C49_2 H49A_2 108.7 . . ?
C48_2 C49_2 H49B_2 108.7 . . ?
C50_2 C49_2 H49B_2 108.7 . . ?
H49A_2 C49_2 H49B_2 107.6 . . ?
C49_2 C50_2 H50A_2 109.5 . . ?
C49_2 C50_2 H50B_2 109.5 . . ?
H50A_2 C50_2 H50B_2 109.5 . . ?
C49_2 C50_2 H50C_2 109.5 . . ?
H50A_2 C50_2 H50C_2 109.5 . . ?
H50B_2 C50_2 H50C_2 109.5 . . ?
N1_2 B1_2 C3_2 107.2(3) . . ?
N1_2 B1_2 C9_2 111.8(3) . . ?
C3_2 B1_2 C9_2 106.8(2) . . ?
N1_2 B1_2 C1_2 118.7(3) . . ?
C3_2 B1_2 C1_2 102.2(2) . . ?
C9_2 B1_2 C1_2 109.1(3) . . ?
C2_2 B2_2 C1_2 113.9(3) . . ?
C2_2 B2_2 C6_2 124.1(3) . . ?
C1_2 B2_2 C6_2 121.9(3) . . ?
C11_5 N1_3 C5_3 114.8(4) . . ?
C11_5 N1_3 C11_51 10.5(8) . . ?
C5_3 N1_3 C11_51 111.1(9) . . ?
C11_5 N1_3 B1_3 125.4(4) . . ?
C5_3 N1_3 B1_3 118.1(2) . . ?
C11_51 N1_3 B1_3 125.1(9) . . ?
C3_3 N2_3 C21_41 124.2(4) . . ?
C3_3 N2_3 C21_4 122.4(6) . . ?
C21_41 N2_3 C21_4 2.5(8) . . ?
C3_3 N2_3 C4_3 116.3(2) . . ?
C21_41 N2_3 C4_3 118.7(3) . . ?
C21_4 N2_3 C4_3 120.7(6) . . ?
B2_3 C1_3 B1_3 101.0(2) . . ?
B2_3 C1_3 H1A_3 111.6 . . ?
B1_3 C1_3 H1A_3 111.6 . . ?
B2_3 C1_3 H1AB_3 111.6 . . ?
B1_3 C1_3 H1AB_3 111.6 . . ?
H1A_3 C1_3 H1AB_3 109.4 . . ?
C3_3 C2_3 B2_3 107.0(3) . . ?
C3_3 C2_3 H2_3 126.5 . . ?
B2_3 C2_3 H2_3 126.5 . . ?
N2_3 C3_3 C2_3 127.2(3) . . ?
N2_3 C3_3 B1_3 119.0(3) . . ?
C2_3 C3_3 B1_3 113.8(3) . . ?
N2_3 C4_3 C5_3 110.8(2) . . ?
N2_3 C4_3 H4A_3 109.5 . . ?
C5_3 C4_3 H4A_3 109.5 . . ?
N2_3 C4_3 H4AB_3 109.5 . . ?
C5_3 C4_3 H4AB_3 109.5 . . ?
H4A_3 C4_3 H4AB_3 108.1 . . ?
N1_3 C5_3 C4_3 112.4(3) . . ?
N1_3 C5_3 H5A_3 109.1 . . ?
C4_3 C5_3 H5A_3 109.1 . . ?
N1_3 C5_3 H5AB_3 109.1 . . ?
C4_3 C5_3 H5AB_3 109.1 . . ?
H5A_3 C5_3 H5AB_3 107.9 . . ?
N3_3 C6_3 N4_3 109.2(3) . . ?
N3_3 C6_3 B2_3 125.8(3) . . ?
N4_3 C6_3 B2_3 124.9(3) . . ?
C6_3 N3_3 C31_3 126.8(3) . . ?
C6_3 N3_3 C7_3 112.4(3) . . ?
C31_3 N3_3 C7_3 120.7(3) . . ?
C6_3 N4_3 C41_3 126.1(3) . . ?
C6_3 N4_3 C8_3 112.2(3) . . ?
C41_3 N4_3 C8_3 121.3(3) . . ?
N3_3 C7_3 C8_3 102.4(3) . . ?
N3_3 C7_3 H7A_3 111.3 . . ?
C8_3 C7_3 H7A_3 111.3 . . ?
N3_3 C7_3 H7AB_3 111.3 . . ?
C8_3 C7_3 H7AB_3 111.3 . . ?
H7A_3 C7_3 H7AB_3 109.2 . . ?
N4_3 C8_3 C7_3 102.9(3) . . ?
N4_3 C8_3 H8A_3 111.2 . . ?
C7_3 C8_3 H8A_3 111.2 . . ?
N4_3 C8_3 H8AB_3 111.2 . . ?
C7_3 C8_3 H8AB_3 111.2 . . ?
H8A_3 C8_3 H8AB_3 109.1 . . ?
C10_3 C9_3 B1_3 175.9(4) . . ?
C9_3 C10_3 H10_3 180.0 . . ?
C18_51 C11_5 C12_5 101.5(5) . . ?
C18_51 C11_5 C18_5 18.6(5) . . ?
C12_5 C11_5 C18_5 120.0 . . ?
C18_51 C11_5 N1_3 137.9(8) . . ?
C12_5 C11_5 N1_3 120.5(4) . . ?
C18_5 C11_5 N1_3 119.4(4) . . ?
C18_51 C11_5 C12_51 109.6(9) . . ?
C12_5 C11_5 C12_51 9.2(6) . . ?
C18_5 C11_5 C12_51 127.8(5) . . ?
N1_3 C11_5 C12_51 112.2(5) . . ?
C11_51 C12_5 C11_5 3.9(11) . . ?
C11_51 C12_5 C15_5 122.8(8) . . ?
C11_5 C12_5 C15_5 120.0 . . ?
C11_51 C12_5 C15_51 144.0(13) . . ?
C11_5 C12_5 C15_51 141.6(5) . . ?
C15_5 C12_5 C15_51 22.5(4) . . ?
C11_51 C12_5 C13_5 119.6(9) . . ?
C11_5 C12_5 C13_5 122.4(5) . . ?
C15_5 C12_5 C13_5 117.5(5) . . ?
C15_51 C12_5 C13_5 95.8(7) . . ?
C11_51 C12_5 C13_51 117.6(12) . . ?
C11_5 C12_5 C13_51 120.8(11) . . ?
C15_5 C12_5 C13_51 118.8(11) . . ?
C15_51 C12_5 C13_51 96.5(12) . . ?
C13_5 C12_5 C13_51 7.9(12) . . ?
C15_51 C15_5 C16_51 133(2) . . ?
C15_51 C15_5 C16_5 155(2) . . ?
C16_51 C15_5 C16_5 23.2(7) . . ?
C15_51 C15_5 C12_5 81.8(19) . . ?
C16_51 C15_5 C12_5 143.1(7) . . ?
C16_5 C15_5 C12_5 120.0 . . ?
C15_51 C15_5 C12_51 67.5(14) . . ?
C16_51 C15_5 C12_51 155.6(12) . . ?
C16_5 C15_5 C12_51 133.2(7) . . ?
C12_5 C15_5 C12_51 14.4(7) . . ?
C15_51 C15_5 C17_51 168(2) . . ?
C16_51 C15_5 C17_51 46.2(5) . . ?
C16_5 C15_5 C17_51 23.0(4) . . ?
C12_5 C15_5 C17_51 97.1(4) . . ?
C12_51 C15_5 C17_51 110.6(8) . . ?
C15_51 C15_5 H15_5 40.4 . . ?
C16_51 C15_5 H15_5 96.8 . . ?
C16_5 C15_5 H15_5 120.0 . . ?
C12_5 C15_5 H15_5 120.0 . . ?
C12_51 C15_5 H15_5 106.5 . . ?
C17_51 C15_5 H15_5 142.9 . . ?
C16_51 C16_5 C17_51 151(2) . . ?
C16_51 C16_5 C15_5 36.4(13) . . ?
C17_51 C16_5 C15_5 114.3(10) . . ?
C16_51 C16_5 C17_5 156.2(12) . . ?
C17_51 C16_5 C17_5 6.9(12) . . ?
C15_5 C16_5 C17_5 120.0 . . ?
C16_51 C16_5 C15_51 30.3(9) . . ?
C17_51 C16_5 C15_51 120.4(12) . . ?
C15_5 C16_5 C15_51 7.0(6) . . ?
C17_5 C16_5 C15_51 125.8(5) . . ?
C16_51 C16_5 C18_51 120.5(14) . . ?
C17_51 C16_5 C18_51 30.3(6) . . ?
C15_5 C16_5 C18_51 84.2(5) . . ?
C17_5 C16_5 C18_51 35.8(5) . . ?
C15_51 C16_5 C18_51 90.2(5) . . ?
C16_51 C16_5 H16_5 83.7 . . ?
C17_51 C16_5 H16_5 125.5 . . ?
C15_5 C16_5 H16_5 120.0 . . ?
C17_5 C16_5 H16_5 120.0 . . ?
C15_51 C16_5 H16_5 114.0 . . ?
C18_51 C16_5 H16_5 155.8 . . ?
C17_51 C17_5 C18_51 94.2(16) . . ?
C17_51 C17_5 C18_5 112.4(13) . . ?
C18_51 C17_5 C18_5 18.2(6) . . ?
C17_51 C17_5 C16_5 9.2(16) . . ?
C18_51 C17_5 C16_5 101.9(6) . . ?
C18_5 C17_5 C16_5 120.0 . . ?
C17_51 C17_5 C19_51 141.1(18) . . ?
C18_51 C17_5 C19_51 48.2(7) . . ?
C18_5 C17_5 C19_51 30.6(7) . . ?
C16_5 C17_5 C19_51 149.6(7) . . ?
C17_51 C17_5 C16_51 6.2(15) . . ?
C18_51 C17_5 C16_51 94.6(6) . . ?
C18_5 C17_5 C16_51 112.6(4) . . ?
C16_5 C17_5 C16_51 7.4(4) . . ?
C19_51 C17_5 C16_51 142.5(8) . . ?
C17_51 C17_5 H17_5 127.3 . . ?
C18_51 C17_5 H17_5 138.0 . . ?
C18_5 C17_5 H17_5 120.0 . . ?
C16_5 C17_5 H17_5 120.0 . . ?
C19_51 C17_5 H17_5 89.9 . . ?
C16_51 C17_5 H17_5 127.4 . . ?
C19_51 C18_5 C17_5 107.4(11) . . ?
C19_51 C18_5 C11_5 131.3(12) . . ?
C17_5 C18_5 C11_5 120.0 . . ?
C19_51 C18_5 C19_5 12.5(12) . . ?
C17_5 C18_5 C19_5 117.8(4) . . ?
C11_5 C18_5 C19_5 122.1(4) . . ?
C19_51 C18_5 C11_51 139.4(14) . . ?
C17_5 C18_5 C11_51 112.2(5) . . ?
C11_5 C18_5 C11_51 8.0(6) . . ?
C19_5 C18_5 C11_51 130.0(6) . . ?
C19_51 C18_5 C17_51 125.4(13) . . ?
C17_5 C18_5 C17_51 19.0(4) . . ?
C11_5 C18_5 C17_51 101.1(4) . . ?
C19_5 C18_5 C17_51 136.5(6) . . ?
C11_51 C18_5 C17_51 93.3(6) . . ?
C12_51 C13_5 C14_5 105.8(14) . . ?
C12_51 C13_5 C12_5 8.5(12) . . ?
C14_5 C13_5 C12_5 114.3(7) . . ?
C12_51 C13_5 C14_51 111.1(18) . . ?
C14_5 C13_5 C14_51 10.1(10) . . ?
C12_5 C13_5 C14_51 119.4(13) . . ?
C12_51 C13_5 H13A_5 112.3 . . ?
C14_5 C13_5 H13A_5 108.7 . . ?
C12_5 C13_5 H13A_5 108.7 . . ?
C14_51 C13_5 H13A_5 112.9 . . ?
C12_51 C13_5 H13B_5 113.6 . . ?
C14_5 C13_5 H13B_5 108.7 . . ?
C12_5 C13_5 H13B_5 108.7 . . ?
C14_51 C13_5 H13B_5 98.6 . . ?
H13A_5 C13_5 H13B_5 107.6 . . ?
C13_51 C14_5 C13_5 10.9(14) . . ?
C13_51 C14_5 H14A_5 101.6 . . ?
C13_5 C14_5 H14A_5 109.5 . . ?
C13_51 C14_5 H14B_5 120.0 . . ?
C13_5 C14_5 H14B_5 109.5 . . ?
H14A_5 C14_5 H14B_5 109.5 . . ?
C13_51 C14_5 H14C_5 106.3 . . ?
C13_5 C14_5 H14C_5 109.5 . . ?
H14A_5 C14_5 H14C_5 109.5 . . ?
H14B_5 C14_5 H14C_5 109.5 . . ?
C19_51 C19_5 C20_5 93(3) . . ?
C19_51 C19_5 C18_5 26(3) . . ?
C20_5 C19_5 C18_5 111.5(5) . . ?
C19_51 C19_5 C20_51 70(3) . . ?
C20_5 C19_5 C20_51 23.6(6) . . ?
C18_5 C19_5 C20_51 91.1(7) . . ?
C19_51 C19_5 C18_51 24(3) . . ?
C20_5 C19_5 C18_51 109.4(8) . . ?
C18_5 C19_5 C18_51 2.4(7) . . ?
C20_51 C19_5 C18_51 88.8(9) . . ?
C19_51 C19_5 H19A_5 100.4 . . ?
C20_5 C19_5 H19A_5 109.3 . . ?
C18_5 C19_5 H19A_5 109.3 . . ?
C20_51 C19_5 H19A_5 107.3 . . ?
C18_51 C19_5 H19A_5 109.6 . . ?
C19_51 C19_5 H19B_5 134.4 . . ?
C20_5 C19_5 H19B_5 109.3 . . ?
C18_5 C19_5 H19B_5 109.3 . . ?
C20_51 C19_5 H19B_5 129.8 . . ?
C18_51 C19_5 H19B_5 111.2 . . ?
H19A_5 C19_5 H19B_5 108.0 . . ?
C20_51 C20_5 C19_5 89(2) . . ?
C20_51 C20_5 C19_51 71(2) . . ?
C19_5 C20_5 C19_51 18.9(7) . . ?
C20_51 C20_5 H20A_5 160.0 . . ?
C19_5 C20_5 H20A_5 109.5 . . ?
C19_51 C20_5 H20A_5 128.3 . . ?
C20_51 C20_5 H20B_5 55.3 . . ?
C19_5 C20_5 H20B_5 109.5 . . ?
C19_51 C20_5 H20B_5 100.9 . . ?
H20A_5 C20_5 H20B_5 109.5 . . ?
C20_51 C20_5 H20C_5 69.2 . . ?
C19_5 C20_5 H20C_5 109.5 . . ?
C19_51 C20_5 H20C_5 97.9 . . ?
H20A_5 C20_5 H20C_5 109.5 . . ?
H20B_5 C20_5 H20C_5 109.5 . . ?
C12_5 C11_51 C12_51 11.9(8) . . ?
C12_5 C11_51 C18_51 109.4(6) . . ?
C12_51 C11_51 C18_51 120.0 . . ?
C12_5 C11_51 N1_3 133.8(12) . . ?
C12_51 C11_51 N1_3 123.5(8) . . ?
C18_51 C11_51 N1_3 116.5(8) . . ?
C12_5 C11_51 C18_5 124.8(10) . . ?
C12_51 C11_51 C18_5 135.1(5) . . ?
C18_51 C11_51 C18_5 15.4(5) . . ?
N1_3 C11_51 C18_5 101.3(8) . . ?
C13_5 C12_51 C11_51 123.7(13) . . ?
C13_5 C12_51 C15_51 114.7(13) . . ?
C11_51 C12_51 C15_51 120.0 . . ?
C13_5 C12_51 C13_51 10.9(15) . . ?
C11_51 C12_51 C13_51 124.1(13) . . ?
C15_51 C12_51 C13_51 115.9(13) . . ?
C13_5 C12_51 C15_5 133.9(15) . . ?
C11_51 C12_51 C15_5 98.9(4) . . ?
C15_51 C12_51 C15_5 21.4(4) . . ?
C13_51 C12_51 C15_5 136.7(14) . . ?
C13_5 C12_51 C11_5 124.1(14) . . ?
C11_51 C12_51 C11_5 1.3(10) . . ?
C15_51 C12_51 C11_5 119.3(5) . . ?
C13_51 C12_51 C11_5 124.7(14) . . ?
C15_5 C12_51 C11_5 98.1(7) . . ?
C15_5 C15_51 C16_51 30.1(17) . . ?
C15_5 C15_51 C12_51 91.1(16) . . ?
C16_51 C15_51 C12_51 120.0 . . ?
C15_5 C15_51 C12_5 75.8(18) . . ?
C16_51 C15_51 C12_5 105.1(5) . . ?
C12_51 C15_51 C12_5 15.5(6) . . ?
C15_5 C15_51 C16_5 18.1(15) . . ?
C16_51 C15_51 C16_5 13.3(4) . . ?
C12_51 C15_51 C16_5 106.7(4) . . ?
C12_5 C15_51 C16_5 91.8(6) . . ?
C15_5 C15_51 H15_51 147.7 . . ?
C16_51 C15_51 H15_51 120.0 . . ?
C12_51 C15_51 H15_51 120.0 . . ?
C12_5 C15_51 H15_51 134.7 . . ?
C16_5 C15_51 H15_51 133.3 . . ?
C16_5 C16_51 C15_5 120.4(18) . . ?
C16_5 C16_51 C15_51 136.3(12) . . ?
C15_5 C16_51 C15_51 16.7(8) . . ?
C16_5 C16_51 C17_51 16.4(12) . . ?
C15_5 C16_51 C17_51 104.0(8) . . ?
C15_51 C16_51 C17_51 120.0 . . ?
C16_5 C16_51 C17_5 16.4(9) . . ?
C15_5 C16_51 C17_5 104.2(9) . . ?
C15_51 C16_51 C17_5 119.9(5) . . ?
C17_51 C16_51 C17_5 2.7(7) . . ?
C16_5 C16_51 H16_51 103.7 . . ?
C15_5 C16_51 H16_51 135.7 . . ?
C15_51 C16_51 H16_51 120.0 . . ?
C17_51 C16_51 H16_51 120.0 . . ?
C17_5 C16_51 H16_51 120.0 . . ?
C17_5 C17_51 C16_5 164(3) . . ?
C17_5 C17_51 C16_51 171(2) . . ?
C16_5 C17_51 C16_51 12.9(9) . . ?
C17_5 C17_51 C18_51 60.2(16) . . ?
C16_5 C17_51 C18_51 132.9(9) . . ?
C16_51 C17_51 C18_51 120.0 . . ?
C17_5 C17_51 C18_5 48.6(11) . . ?
C16_5 C17_51 C18_5 144.1(12) . . ?
C16_51 C17_51 C18_5 131.3(6) . . ?
C18_51 C17_51 C18_5 11.6(6) . . ?
C17_5 C17_51 C15_5 149.7(17) . . ?
C16_5 C17_51 C15_5 42.7(6) . . ?
C16_51 C17_51 C15_5 29.8(5) . . ?
C18_51 C17_51 C15_5 90.3(5) . . ?
C18_5 C17_51 C15_5 101.8(7) . . ?
C17_5 C17_51 H17_51 60.6 . . ?
C16_5 C17_51 H17_51 107.1 . . ?
C16_51 C17_51 H17_51 120.0 . . ?
C18_51 C17_51 H17_51 120.0 . . ?
C18_5 C17_51 H17_51 108.6 . . ?
C15_5 C17_51 H17_51 149.6 . . ?
C17_5 C18_51 C11_5 156.2(12) . . ?
C17_5 C18_51 C17_51 25.6(5) . . ?
C11_5 C18_51 C17_51 131.1(8) . . ?
C17_5 C18_51 C11_51 145.0(5) . . ?
C11_5 C18_51 C11_51 11.2(8) . . ?
C17_51 C18_51 C11_51 120.0 . . ?
C17_5 C18_51 C19_51 94.3(10) . . ?
C11_5 C18_51 C19_51 109.4(11) . . ?
C17_51 C18_51 C19_51 119.4(10) . . ?
C11_51 C18_51 C19_51 120.6(10) . . ?
C17_5 C18_51 C19_5 100.9(8) . . ?
C11_5 C18_51 C19_5 102.6(8) . . ?
C17_51 C18_51 C19_5 126.4(7) . . ?
C11_51 C18_51 C19_5 113.6(7) . . ?
C19_51 C18_51 C19_5 8.2(9) . . ?
C17_5 C18_51 C16_5 42.3(4) . . ?
C11_5 C18_51 C16_5 114.2(8) . . ?
C17_51 C18_51 C16_5 16.9(3) . . ?
C11_51 C18_51 C16_5 103.1(3) . . ?
C19_51 C18_51 C16_5 136.2(10) . . ?
C19_5 C18_51 C16_5 143.2(8) . . ?
C14_5 C13_51 C12_51 106(2) . . ?
C14_5 C13_51 C14_51 14.2(12) . . ?
C12_51 C13_51 C14_51 115.2(19) . . ?
C14_5 C13_51 C12_5 111(2) . . ?
C12_51 C13_51 C12_5 5.8(9) . . ?
C14_51 C13_51 C12_5 120.6(18) . . ?
C14_5 C13_51 H13A_51 122.5 . . ?
C12_51 C13_51 H13A_51 108.5 . . ?
C14_51 C13_51 H13A_51 108.5 . . ?
C12_5 C13_51 H13A_51 103.9 . . ?
C14_5 C13_51 H13B_51 103.5 . . ?
C12_51 C13_51 H13B_51 108.5 . . ?
C14_51 C13_51 H13B_51 108.5 . . ?
C12_5 C13_51 H13B_51 107.1 . . ?
H13A_51 C13_51 H13B_51 107.5 . . ?
C13_51 C14_51 C13_5 6.9(13) . . ?
C13_51 C14_51 H14A_51 109.5 . . ?
C13_5 C14_51 H14A_51 113.8 . . ?
C13_51 C14_51 H14B_51 109.5 . . ?
C13_5 C14_51 H14B_51 102.7 . . ?
H14A_51 C14_51 H14B_51 109.5 . . ?
C13_51 C14_51 H14C_51 109.5 . . ?
C13_5 C14_51 H14C_51 111.6 . . ?
H14A_51 C14_51 H14C_51 109.5 . . ?
H14B_51 C14_51 H14C_51 109.5 . . ?
C19_5 C19_51 C18_5 142(4) . . ?
C19_5 C19_51 C18_51 148(4) . . ?
C18_5 C19_51 C18_51 6.6(10) . . ?
C19_5 C19_51 C20_51 91(3) . . ?
C18_5 C19_51 C20_51 118.5(16) . . ?
C18_51 C19_51 C20_51 112.9(13) . . ?
C19_5 C19_51 C20_5 68(3) . . ?
C18_5 C19_51 C20_5 135.5(19) . . ?
C18_51 C19_51 C20_5 131.3(15) . . ?
C20_51 C19_51 C20_5 23.7(7) . . ?
C19_5 C19_51 C17_5 159(4) . . ?
C18_5 C19_51 C17_5 42.0(7) . . ?
C18_51 C19_51 C17_5 37.5(7) . . ?
C20_51 C19_51 C17_5 102.8(10) . . ?
C20_5 C19_51 C17_5 126.4(11) . . ?
C19_5 C19_51 H19A_51 40.4 . . ?
C18_5 C19_51 H19A_51 103.1 . . ?
C18_51 C19_51 H19A_51 109.0 . . ?
C20_51 C19_51 H19A_51 109.0 . . ?
C20_5 C19_51 H19A_51 87.2 . . ?
C17_5 C19_51 H19A_51 142.3 . . ?
C19_5 C19_51 H19B_51 80.9 . . ?
C18_5 C19_51 H19B_51 108.9 . . ?
C18_51 C19_51 H19B_51 109.0 . . ?
C20_51 C19_51 H19B_51 109.0 . . ?
C20_5 C19_51 H19B_51 108.7 . . ?
C17_5 C19_51 H19B_51 79.7 . . ?
H19A_51 C19_51 H19B_51 107.8 . . ?
C20_5 C20_51 C19_51 86(2) . . ?
C20_5 C20_51 C19_5 67.3(19) . . ?
C19_51 C20_51 C19_5 18.9(7) . . ?
C20_5 C20_51 H20A_51 36.2 . . ?
C19_51 C20_51 H20A_51 109.5 . . ?
C19_5 C20_51 H20A_51 94.8 . . ?
C20_5 C20_51 H20B_51 93.6 . . ?
C19_51 C20_51 H20B_51 109.5 . . ?
C19_5 C20_51 H20B_51 105.1 . . ?
H20A_51 C20_51 H20B_51 109.5 . . ?
C20_5 C20_51 H20C_51 145.1 . . ?
C19_51 C20_51 H20C_51 109.5 . . ?
C19_5 C20_51 H20C_51 127.1 . . ?
H20A_51 C20_51 H20C_51 109.5 . . ?
H20B_51 C20_51 H20C_51 109.5 . . ?
C22_41 C21_4 C22_4 18.2(5) . . ?
C22_41 C21_4 C28_4 107.5(4) . . ?
C22_4 C21_4 C28_4 120.0 . . ?
C22_41 C21_4 C28_41 120.8(8) . . ?
C22_4 C21_4 C28_41 130.3(6) . . ?
C28_4 C21_4 C28_41 15.6(6) . . ?
C22_41 C21_4 N2_3 124.7(10) . . ?
C22_4 C21_4 N2_3 114.5(8) . . ?
C28_4 C21_4 N2_3 125.4(8) . . ?
C28_41 C21_4 N2_3 114.1(8) . . ?
C23_41 C22_4 C25_4 104.6(8) . . ?
C23_41 C22_4 C21_4 126.4(8) . . ?
C25_4 C22_4 C21_4 120.0 . . ?
C23_41 C22_4 C21_41 125.4(10) . . ?
C25_4 C22_4 C21_41 119.9(5) . . ?
C21_4 C22_4 C21_41 1.8(8) . . ?
C23_41 C22_4 C23_4 29.0(5) . . ?
C25_4 C22_4 C23_4 113.8(8) . . ?
C21_4 C22_4 C23_4 126.2(8) . . ?
C21_41 C22_4 C23_4 126.3(8) . . ?
C23_41 C22_4 C25_41 112.7(9) . . ?
C25_4 C22_4 C25_41 19.8(4) . . ?
C21_4 C22_4 C25_41 102.8(4) . . ?
C21_41 C22_4 C25_41 102.3(7) . . ?
C23_4 C22_4 C25_41 129.6(9) . . ?
C25_41 C25_4 C22_41 89.3(16) . . ?
C25_41 C25_4 C22_4 106.0(13) . . ?
C22_41 C25_4 C22_4 18.2(6) . . ?
C25_41 C25_4 C26_4 32.3(16) . . ?
C22_41 C25_4 C26_4 108.8(6) . . ?
C22_4 C25_4 C26_4 120.0 . . ?
C25_41 C25_4 C26_41 31.1(12) . . ?
C22_41 C25_4 C26_41 99.1(6) . . ?
C22_4 C25_4 C26_41 109.8(4) . . ?
C26_4 C25_4 C26_41 10.2(4) . . ?
C25_41 C25_4 H25_4 124.6 . . ?
C22_41 C25_4 H25_4 128.9 . . ?
C22_4 C25_4 H25_4 120.0 . . ?
C26_4 C25_4 H25_4 120.0 . . ?
C26_41 C25_4 H25_4 130.2 . . ?
C26_41 C26_4 C25_41 134.6(19) . . ?
C26_41 C26_4 C27_4 23.0(12) . . ?
C25_41 C26_4 C27_4 112.5(7) . . ?
C26_41 C26_4 C25_4 142.9(12) . . ?
C25_41 C26_4 C25_4 19.1(8) . . ?
C27_4 C26_4 C25_4 120.0 . . ?
C26_41 C26_4 C27_41 25.7(8) . . ?
C25_41 C26_4 C27_41 113.7(9) . . ?
C27_4 C26_4 C27_41 9.4(6) . . ?
C25_4 C26_4 C27_41 117.9(5) . . ?
C26_41 C26_4 H26_4 97.0 . . ?
C25_41 C26_4 H26_4 124.2 . . ?
C27_4 C26_4 H26_4 120.0 . . ?
C25_4 C26_4 H26_4 120.0 . . ?
C27_41 C26_4 H26_4 121.3 . . ?
C27_41 C27_4 C26_41 145(3) . . ?
C27_41 C27_4 C28_4 59.9(18) . . ?
C26_41 C27_4 C28_4 133.5(6) . . ?
C27_41 C27_4 C26_4 145.7(19) . . ?
C26_41 C27_4 C26_4 13.5(7) . . ?
C28_4 C27_4 C26_4 120.0 . . ?
C27_41 C27_4 C28_41 51.2(12) . . ?
C26_41 C27_4 C28_41 136.3(10) . . ?
C28_4 C27_4 C28_41 10.1(7) . . ?
C26_4 C27_4 C28_41 123.3(6) . . ?
C27_41 C27_4 C25_41 141.2(16) . . ?
C26_41 C27_4 C25_41 39.8(5) . . ?
C28_4 C27_4 C25_41 94.7(4) . . ?
C26_4 C27_4 C25_41 26.6(4) . . ?
C28_41 C27_4 C25_41 99.8(6) . . ?
C27_41 C27_4 H27_4 71.0 . . ?
C26_41 C27_4 H27_4 106.5 . . ?
C28_4 C27_4 H27_4 120.0 . . ?
C26_4 C27_4 H27_4 120.0 . . ?
C28_41 C27_4 H27_4 115.8 . . ?
C25_41 C27_4 H27_4 144.3 . . ?
C27_41 C28_4 C21_41 138.1(11) . . ?
C27_41 C28_4 C27_4 22.7(6) . . ?
C21_41 C28_4 C27_4 121.6(6) . . ?
C27_41 C28_4 C21_4 135.9(6) . . ?
C21_41 C28_4 C21_4 2.5(8) . . ?
C27_4 C28_4 C21_4 120.0 . . ?
C27_41 C28_4 C29_4 102.9(10) . . ?
C21_41 C28_4 C29_4 118.1(9) . . ?
C27_4 C28_4 C29_4 119.8(8) . . ?
C21_4 C28_4 C29_4 120.0(9) . . ?
C27_41 C28_4 C29_41 110.2(9) . . ?
C21_41 C28_4 C29_41 104.2(7) . . ?
C27_4 C28_4 C29_41 132.1(7) . . ?
C21_4 C28_4 C29_41 105.2(7) . . ?
C29_4 C28_4 C29_41 24.9(5) . . ?
C23_41 C23_4 C24_41 141(2) . . ?
C23_41 C23_4 C24_4 48.7(12) . . ?
C24_41 C23_4 C24_4 113.7(14) . . ?
C23_41 C23_4 C22_4 65.1(14) . . ?
C24_41 C23_4 C22_4 123.5(14) . . ?
C24_4 C23_4 C22_4 113.1(12) . . ?
C23_41 C23_4 C22_41 54.2(13) . . ?
C24_41 C23_4 C22_41 130.8(13) . . ?
C24_4 C23_4 C22_41 102.3(10) . . ?
C22_4 C23_4 C22_41 10.9(6) . . ?
C23_41 C23_4 H23A_4 132.9 . . ?
C24_41 C23_4 H23A_4 83.5 . . ?
C24_4 C23_4 H23A_4 109.0 . . ?
C22_4 C23_4 H23A_4 109.0 . . ?
C22_41 C23_4 H23A_4 115.7 . . ?
C23_41 C23_4 H23B_4 118.4 . . ?
C24_41 C23_4 H23B_4 24.8 . . ?
C24_4 C23_4 H23B_4 109.0 . . ?
C22_4 C23_4 H23B_4 109.0 . . ?
C22_41 C23_4 H23B_4 112.8 . . ?
H23A_4 C23_4 H23B_4 107.8 . . ?
C23_41 C24_4 C23_4 29.2(6) . . ?
C23_41 C24_4 C24_41 49.5(7) . . ?
C23_4 C24_4 C24_41 24.1(6) . . ?
C23_41 C24_4 H24A_4 138.6 . . ?
C23_4 C24_4 H24A_4 109.5 . . ?
C24_41 C24_4 H24A_4 90.3 . . ?
C23_41 C24_4 H24B_4 94.8 . . ?
C23_4 C24_4 H24B_4 109.5 . . ?
C24_41 C24_4 H24B_4 131.6 . . ?
H24A_4 C24_4 H24B_4 109.5 . . ?
C23_41 C24_4 H24C_4 92.2 . . ?
C23_4 C24_4 H24C_4 109.5 . . ?
C24_41 C24_4 H24C_4 104.1 . . ?
H24A_4 C24_4 H24C_4 109.5 . . ?
H24B_4 C24_4 H24C_4 109.5 . . ?
C29_41 C29_4 C30_4 34.8(12) . . ?
C29_41 C29_4 C28_41 81.3(13) . . ?
C30_4 C29_4 C28_41 92.0(12) . . ?
C29_41 C29_4 C30_41 77.0(13) . . ?
C30_4 C29_4 C30_41 45.6(8) . . ?
C28_41 C29_4 C30_41 124.7(11) . . ?
C29_41 C29_4 C28_4 94.5(14) . . ?
C30_4 C29_4 C28_4 103.6(13) . . ?
C28_41 C29_4 C28_4 13.2(6) . . ?
C30_41 C29_4 C28_4 129.8(11) . . ?
C29_41 C29_4 H29A_4 84.0 . . ?
C30_4 C29_4 H29A_4 111.0 . . ?
C28_41 C29_4 H29A_4 110.5 . . ?
C30_41 C29_4 H29A_4 116.8 . . ?
C28_4 C29_4 H29A_4 111.0 . . ?
C29_41 C29_4 H29B_4 143.5 . . ?
C30_4 C29_4 H29B_4 111.0 . . ?
C28_41 C29_4 H29B_4 122.1 . . ?
C30_41 C29_4 H29B_4 66.6 . . ?
C28_4 C29_4 H29B_4 111.0 . . ?
H29A_4 C29_4 H29B_4 109.0 . . ?
C29_41 C30_4 C30_41 96.0(14) . . ?
C29_41 C30_4 C29_4 29.2(9) . . ?
C30_41 C30_4 C29_4 70.6(10) . . ?
C29_41 C30_4 H30A_4 114.8 . . ?
C30_41 C30_4 H30A_4 57.1 . . ?
C29_4 C30_4 H30A_4 109.5 . . ?
C29_41 C30_4 H30B_4 81.0 . . ?
C30_41 C30_4 H30B_4 163.7 . . ?
C29_4 C30_4 H30B_4 109.5 . . ?
H30A_4 C30_4 H30B_4 109.5 . . ?
C29_41 C30_4 H30C_4 127.6 . . ?
C30_41 C30_4 H30C_4 85.2 . . ?
C29_4 C30_4 H30C_4 109.5 . . ?
H30A_4 C30_4 H30C_4 109.5 . . ?
H30B_4 C30_4 H30C_4 109.5 . . ?
C28_4 C21_41 C22_41 107.0(4) . . ?
C28_4 C21_41 C28_41 15.9(6) . . ?
C22_41 C21_41 C28_41 120.0 . . ?
C28_4 C21_41 N2_3 128.9(7) . . ?
C22_41 C21_41 N2_3 123.3(4) . . ?
C28_41 C21_41 N2_3 116.7(4) . . ?
C28_4 C21_41 C22_4 118.4(8) . . ?
C22_41 C21_41 C22_4 17.6(5) . . ?
C28_41 C21_41 C22_4 128.2(5) . . ?
N2_3 C21_41 C22_4 112.6(6) . . ?
C25_4 C22_41 C21_4 133.0(11) . . ?
C25_4 C22_41 C21_41 133.9(6) . . ?
C21_4 C22_41 C21_41 2.3(8) . . ?
C25_4 C22_41 C25_41 24.7(4) . . ?
C21_4 C22_41 C25_41 120.2(6) . . ?
C21_41 C22_41 C25_41 120.0 . . ?
C25_4 C22_41 C23_41 103.5(7) . . ?
C21_4 C22_41 C23_41 118.9(7) . . ?
C21_41 C22_41 C23_41 119.1(4) . . ?
C25_41 C22_41 C23_41 120.9(4) . . ?
C25_4 C22_41 C23_4 102.6(7) . . ?
C21_4 C22_41 C23_4 108.6(7) . . ?
C21_41 C22_41 C23_4 109.7(5) . . ?
C25_41 C22_41 C23_4 125.8(5) . . ?
C23_41 C22_41 C23_4 23.2(4) . . ?
C25_4 C25_41 C26_4 129(2) . . ?
C25_4 C25_41 C26_41 136.5(17) . . ?
C26_4 C25_41 C26_41 16.3(7) . . ?
C25_4 C25_41 C22_41 66.0(15) . . ?
C26_4 C25_41 C22_41 134.2(7) . . ?
C26_41 C25_41 C22_41 120.0 . . ?
C25_4 C25_41 C22_4 54.1(10) . . ?
C26_4 C25_41 C22_4 133.9(10) . . ?
C26_41 C25_41 C22_4 122.6(6) . . ?
C22_41 C25_41 C22_4 13.3(6) . . ?
C25_4 C25_41 C27_4 134.8(15) . . ?
C26_4 C25_41 C27_4 40.9(5) . . ?
C26_41 C25_41 C27_4 24.9(4) . . ?
C22_41 C25_41 C27_4 95.7(4) . . ?
C22_4 C25_41 C27_4 100.3(5) . . ?
C25_4 C25_41 H25_41 71.5 . . ?
C26_4 C25_41 H25_41 105.2 . . ?
C26_41 C25_41 H25_41 120.0 . . ?
C22_41 C25_41 H25_41 120.0 . . ?
C22_4 C25_41 H25_41 115.7 . . ?
C27_4 C25_41 H25_41 143.9 . . ?
C26_4 C26_41 C27_4 143.4(18) . . ?
C26_4 C26_41 C27_41 144.5(11) . . ?
C27_4 C26_41 C27_41 13.0(10) . . ?
C26_4 C26_41 C25_41 29.2(14) . . ?
C27_4 C26_41 C25_41 115.3(8) . . ?
C27_41 C26_41 C25_41 120.0 . . ?
C26_4 C26_41 C25_4 26.8(8) . . ?
C27_4 C26_41 C25_4 116.7(9) . . ?
C27_41 C26_41 C25_4 118.3(4) . . ?
C25_41 C26_41 C25_4 12.5(5) . . ?
C26_4 C26_41 H26_41 93.4 . . ?
C27_4 C26_41 H26_41 123.2 . . ?
C27_41 C26_41 H26_41 120.0 . . ?
C25_41 C26_41 H26_41 120.0 . . ?
C25_4 C26_41 H26_41 120.1 . . ?
C27_4 C27_41 C28_4 97.4(19) . . ?
C27_4 C27_41 C26_41 22.3(18) . . ?
C28_4 C27_41 C26_41 109.2(6) . . ?
C27_4 C27_41 C28_41 111.2(15) . . ?
C28_4 C27_41 C28_41 15.0(8) . . ?
C26_41 C27_41 C28_41 120.0 . . ?
C27_4 C27_41 C26_4 24.8(14) . . ?
C28_4 C27_41 C26_4 101.0(7) . . ?
C26_41 C27_41 C26_4 9.8(3) . . ?
C28_41 C27_41 C26_4 110.9(3) . . ?
C27_4 C27_41 H27_41 124.3 . . ?
C28_4 C27_41 H27_41 129.6 . . ?
C26_41 C27_41 H27_41 120.0 . . ?
C28_41 C27_41 H27_41 120.0 . . ?
C26_4 C27_41 H27_41 129.0 . . ?
C27_41 C28_41 C21_41 120.0 . . ?
C27_41 C28_41 C21_4 118.8(5) . . ?
C21_41 C28_41 C21_4 2.5(8) . . ?
C27_41 C28_41 C29_4 102.7(7) . . ?
C21_41 C28_41 C29_4 128.1(7) . . ?
C21_4 C28_41 C29_4 130.3(10) . . ?
C27_41 C28_41 C29_41 119.3(4) . . ?
C21_41 C28_41 C29_41 120.6(4) . . ?
C21_4 C28_41 C29_41 121.9(6) . . ?
C29_4 C28_41 C29_41 30.0(5) . . ?
C27_41 C28_41 C27_4 17.6(4) . . ?
C21_41 C28_41 C27_4 103.6(4) . . ?
C21_4 C28_41 C27_4 102.7(7) . . ?
C29_4 C28_41 C27_4 112.7(8) . . ?
C29_41 C28_41 C27_4 134.7(6) . . ?
C23_4 C23_41 C24_4 102.1(16) . . ?
C23_4 C23_41 C22_4 86.0(15) . . ?
C24_4 C23_41 C22_4 167.3(11) . . ?
C23_4 C23_41 C22_41 102.6(15) . . ?
C24_4 C23_41 C22_41 153.4(9) . . ?
C22_4 C23_41 C22_41 16.6(6) . . ?
C23_4 C23_41 C24_41 21.7(13) . . ?
C24_4 C23_41 C24_41 96.5(9) . . ?
C22_4 C23_41 C24_41 94.5(8) . . ?
C22_41 C23_41 C24_41 110.1(7) . . ?
C23_4 C23_41 H23A_41 94.5 . . ?
C24_4 C23_41 H23A_41 58.7 . . ?
C22_4 C23_41 H23A_41 111.4 . . ?
C22_41 C23_41 H23A_41 109.6 . . ?
C24_41 C23_41 H23A_41 109.6 . . ?
C23_4 C23_41 H23B_41 130.6 . . ?
C24_4 C23_41 H23B_41 59.2 . . ?
C22_4 C23_41 H23B_41 122.4 . . ?
C22_41 C23_41 H23B_41 109.6 . . ?
C24_41 C23_41 H23B_41 109.6 . . ?
H23A_41 C23_41 H23B_41 108.2 . . ?
C23_4 C24_41 C23_41 17.6(10) . . ?
C23_4 C24_41 C24_4 42.1(10) . . ?
C23_41 C24_41 C24_4 34.0(4) . . ?
C23_4 C24_41 H24A_41 113.9 . . ?
C23_41 C24_41 H24A_41 109.5 . . ?
C24_4 C24_41 H24A_41 75.5 . . ?
C23_4 C24_41 H24B_41 120.5 . . ?
C23_41 C24_41 H24B_41 109.5 . . ?
C24_4 C24_41 H24B_41 123.4 . . ?
H24A_41 C24_41 H24B_41 109.5 . . ?
C23_4 C24_41 H24C_41 92.3 . . ?
C23_41 C24_41 H24C_41 109.5 . . ?
C24_4 C24_41 H24C_41 122.0 . . ?
H24A_41 C24_41 H24C_41 109.5 . . ?
H24B_41 C24_41 H24C_41 109.5 . . ?
C29_4 C29_41 C30_4 116.0(19) . . ?
C29_4 C29_41 C30_41 73.4(13) . . ?
C30_4 C29_41 C30_41 47.9(12) . . ?
C29_4 C29_41 C28_41 68.7(12) . . ?
C30_4 C29_41 C28_41 113.4(14) . . ?
C30_41 C29_41 C28_41 117.1(6) . . ?
C29_4 C29_41 C28_4 60.6(11) . . ?
C30_4 C29_41 C28_4 116.8(14) . . ?
C30_41 C29_41 C28_4 113.3(6) . . ?
C28_41 C29_41 C28_4 8.1(6) . . ?
C29_4 C29_41 H29A_41 176.6 . . ?
C30_4 C29_41 H29A_41 64.2 . . ?
C30_41 C29_41 H29A_41 108.0 . . ?
C28_41 C29_41 H29A_41 108.0 . . ?
C28_4 C29_41 H29A_41 116.1 . . ?
C29_4 C29_41 H29B_41 74.9 . . ?
C30_4 C29_41 H29B_41 138.4 . . ?
C30_41 C29_41 H29B_41 108.0 . . ?
C28_41 C29_41 H29B_41 108.0 . . ?
C28_4 C29_41 H29B_41 103.6 . . ?
H29A_41 C29_41 H29B_41 107.3 . . ?
C30_4 C30_41 C29_4 63.8(9) . . ?
C30_4 C30_41 C29_41 36.2(7) . . ?
C29_4 C30_41 C29_41 29.6(5) . . ?
C30_4 C30_41 H30A_41 104.3 . . ?
C29_4 C30_41 H30A_41 121.4 . . ?
C29_41 C30_41 H30A_41 109.5 . . ?
C30_4 C30_41 H30B_41 78.4 . . ?
C29_4 C30_41 H30B_41 121.7 . . ?
C29_41 C30_41 H30B_41 109.5 . . ?
H30A_41 C30_41 H30B_41 109.5 . . ?
C30_4 C30_41 H30C_41 139.6 . . ?
C29_4 C30_41 H30C_41 79.8 . . ?
C29_41 C30_41 H30C_41 109.5 . . ?
H30A_41 C30_41 H30C_41 109.5 . . ?
H30B_41 C30_41 H30C_41 109.5 . . ?
C38_3 C31_3 C32_3 122.9(3) . . ?
C38_3 C31_3 N3_3 119.3(3) . . ?
C32_3 C31_3 N3_3 117.8(3) . . ?
C35_3 C32_3 C31_3 117.4(3) . . ?
C35_3 C32_3 C33_61 109.8(5) . . ?
C31_3 C32_3 C33_61 131.0(5) . . ?
C35_3 C32_3 C33_6 128.8(4) . . ?
C31_3 C32_3 C33_6 113.2(5) . . ?
C33_61 C32_3 C33_6 27.8(4) . . ?
C36_3 C35_3 C32_3 121.0(3) . . ?
C36_3 C35_3 H35_3 119.5 . . ?
C32_3 C35_3 H35_3 119.5 . . ?
C37_3 C36_3 C35_3 120.6(3) . . ?
C37_3 C36_3 H36_3 119.7 . . ?
C35_3 C36_3 H36_3 119.7 . . ?
C36_3 C37_3 C38_3 120.9(3) . . ?
C36_3 C37_3 H37_3 119.5 . . ?
C38_3 C37_3 H37_3 119.5 . . ?
C31_3 C38_3 C37_3 117.1(3) . . ?
C31_3 C38_3 C39_7 125.7(6) . . ?
C37_3 C38_3 C39_7 116.7(6) . . ?
C31_3 C38_3 C39_71 115.9(8) . . ?
C37_3 C38_3 C39_71 125.4(9) . . ?
C39_7 C38_3 C39_71 21.3(6) . . ?
C33_61 C33_6 C34_61 90.5(16) . . ?
C33_61 C33_6 C34_6 79.3(14) . . ?
C34_61 C33_6 C34_6 14.0(12) . . ?
C33_61 C33_6 C32_3 67.8(13) . . ?
C34_61 C33_6 C32_3 121.3(10) . . ?
C34_6 C33_6 C32_3 108.7(9) . . ?
C33_61 C33_6 H33A_6 65.2 . . ?
C34_61 C33_6 H33A_6 108.0 . . ?
C34_6 C33_6 H33A_6 109.9 . . ?
C32_3 C33_6 H33A_6 109.9 . . ?
C33_61 C33_6 H33B_6 170.5 . . ?
C34_61 C33_6 H33B_6 98.3 . . ?
C34_6 C33_6 H33B_6 109.9 . . ?
C32_3 C33_6 H33B_6 109.9 . . ?
H33A_6 C33_6 H33B_6 108.3 . . ?
C33_6 C34_6 C33_61 29.8(5) . . ?
C33_6 C34_6 H34A_6 109.5 . . ?
C33_61 C34_6 H34A_6 122.8 . . ?
C33_6 C34_6 H34B_6 109.5 . . ?
C33_61 C34_6 H34B_6 79.7 . . ?
H34A_6 C34_6 H34B_6 109.5 . . ?
C33_6 C34_6 H34C_6 109.5 . . ?
C33_61 C34_6 H34C_6 120.3 . . ?
H34A_6 C34_6 H34C_6 109.5 . . ?
H34B_6 C34_6 H34C_6 109.5 . . ?
C33_6 C33_61 C34_6 71.0(14) . . ?
C33_6 C33_61 C32_3 84.3(15) . . ?
C34_6 C33_61 C32_3 111.9(9) . . ?
C33_6 C33_61 C34_61 60.3(12) . . ?
C34_6 C33_61 C34_61 13.1(11) . . ?
C32_3 C33_61 C34_61 115.6(12) . . ?
C33_6 C33_61 H33A_61 71.8 . . ?
C34_6 C33_61 H33A_61 120.8 . . ?
C32_3 C33_61 H33A_61 108.4 . . ?
C34_61 C33_61 H33A_61 108.4 . . ?
C33_6 C33_61 H33B_61 166.4 . . ?
C34_6 C33_61 H33B_61 99.0 . . ?
C32_3 C33_61 H33B_61 108.4 . . ?
C34_61 C33_61 H33B_61 108.4 . . ?
H33A_61 C33_61 H33B_61 107.4 . . ?
C33_6 C34_61 C33_61 29.2(7) . . ?
C33_6 C34_61 H34A_61 114.0 . . ?
C33_61 C34_61 H34A_61 109.5 . . ?
C33_6 C34_61 H34B_61 128.2 . . ?
C33_61 C34_61 H34B_61 109.5 . . ?
H34A_61 C34_61 H34B_61 109.5 . . ?
C33_6 C34_61 H34C_61 81.3 . . ?
C33_61 C34_61 H34C_61 109.5 . . ?
H34A_61 C34_61 H34C_61 109.5 . . ?
H34B_61 C34_61 H34C_61 109.5 . . ?
C39_71 C39_7 C40_71 86(4) . . ?
C39_71 C39_7 C38_3 88(4) . . ?
C40_71 C39_7 C38_3 119.2(11) . . ?
C39_71 C39_7 C40_7 56(4) . . ?
C40_71 C39_7 C40_7 29.9(5) . . ?
C38_3 C39_7 C40_7 112.1(10) . . ?
C39_71 C39_7 H39A_7 71.0 . . ?
C40_71 C39_7 H39A_7 125.3 . . ?
C38_3 C39_7 H39A_7 109.2 . . ?
C40_7 C39_7 H39A_7 109.2 . . ?
C39_71 C39_7 H39B_7 161.1 . . ?
C40_71 C39_7 H39B_7 79.7 . . ?
C38_3 C39_7 H39B_7 109.2 . . ?
C40_7 C39_7 H39B_7 109.2 . . ?
H39A_7 C39_7 H39B_7 107.9 . . ?
C40_71 C40_7 C39_71 94(2) . . ?
C40_71 C40_7 C39_7 72.4(17) . . ?
C39_71 C40_7 C39_7 21.9(8) . . ?
C40_71 C40_7 H40A_7 68.5 . . ?
C39_71 C40_7 H40A_7 118.7 . . ?
C39_7 C40_7 H40A_7 109.5 . . ?
C40_71 C40_7 H40B_7 70.7 . . ?
C39_71 C40_7 H40B_7 119.3 . . ?
C39_7 C40_7 H40B_7 109.5 . . ?
H40A_7 C40_7 H40B_7 109.5 . . ?
C40_71 C40_7 H40C_7 177.7 . . ?
C39_71 C40_7 H40C_7 87.6 . . ?
C39_7 C40_7 H40C_7 109.5 . . ?
H40A_7 C40_7 H40C_7 109.5 . . ?
H40B_7 C40_7 H40C_7 109.5 . . ?
C39_7 C39_71 C40_7 102(4) . . ?
C39_7 C39_71 C40_71 72(4) . . ?
C40_7 C39_71 C40_71 29.9(9) . . ?
C39_7 C39_71 C38_3 70(4) . . ?
C40_7 C39_71 C38_3 120.5(17) . . ?
C40_71 C39_71 C38_3 109.8(13) . . ?
C39_7 C39_71 H39A_71 69.7 . . ?
C40_7 C39_71 H39A_71 122.9 . . ?
C40_71 C39_71 H39A_71 109.7 . . ?
C38_3 C39_71 H39A_71 109.7 . . ?
C39_7 C39_71 H39B_71 177.6 . . ?
C40_7 C39_71 H39B_71 79.8 . . ?
C40_71 C39_71 H39B_71 109.7 . . ?
C38_3 C39_71 H39B_71 109.7 . . ?
H39A_71 C39_71 H39B_71 108.2 . . ?
C40_7 C40_71 C39_7 77.7(17) . . ?
C40_7 C40_71 C39_71 55.8(16) . . ?
C39_7 C40_71 C39_71 21.9(8) . . ?
C40_7 C40_71 H40A_71 92.1 . . ?
C39_7 C40_71 H40A_71 113.0 . . ?
C39_71 C40_71 H40A_71 109.5 . . ?
C40_7 C40_71 H40B_71 157.7 . . ?
C39_7 C40_71 H40B_71 88.4 . . ?
C39_71 C40_71 H40B_71 109.5 . . ?
H40A_71 C40_71 H40B_71 109.5 . . ?
C40_7 C40_71 H40C_71 66.5 . . ?
C39_7 C40_71 H40C_71 124.4 . . ?
C39_71 C40_71 H40C_71 109.5 . . ?
H40A_71 C40_71 H40C_71 109.5 . . ?
H40B_71 C40_71 H40C_71 109.5 . . ?
C48_3 C41_3 C42_3 124.2(3) . . ?
C48_3 C41_3 N4_3 118.5(3) . . ?
C42_3 C41_3 N4_3 117.3(3) . . ?
C45_3 C42_3 C41_3 116.3(3) . . ?
C45_3 C42_3 C43_3 121.9(3) . . ?
C41_3 C42_3 C43_3 121.8(3) . . ?
C44_3 C43_3 C42_3 116.6(3) . . ?
C44_3 C43_3 H43A_3 108.2 . . ?
C42_3 C43_3 H43A_3 108.2 . . ?
C44_3 C43_3 H43B_3 108.2 . . ?
C42_3 C43_3 H43B_3 108.2 . . ?
H43A_3 C43_3 H43B_3 107.3 . . ?
C43_3 C44_3 H44A_3 109.5 . . ?
C43_3 C44_3 H44B_3 109.5 . . ?
H44A_3 C44_3 H44B_3 109.5 . . ?
C43_3 C44_3 H44C_3 109.5 . . ?
H44A_3 C44_3 H44C_3 109.5 . . ?
H44B_3 C44_3 H44C_3 109.5 . . ?
C46_3 C45_3 C42_3 121.0(4) . . ?
C46_3 C45_3 H45_3 119.5 . . ?
C42_3 C45_3 H45_3 119.5 . . ?
C45_3 C46_3 C47_3 120.8(4) . . ?
C45_3 C46_3 H46_3 119.6 . . ?
C47_3 C46_3 H46_3 119.6 . . ?
C46_3 C47_3 C48_3 120.5(4) . . ?
C46_3 C47_3 H47_3 119.7 . . ?
C48_3 C47_3 H47_3 119.7 . . ?
C41_3 C48_3 C47_3 117.2(3) . . ?
C41_3 C48_3 C49_3 122.2(3) . . ?
C47_3 C48_3 C49_3 120.5(4) . . ?
C50_81 C49_3 C50_8 86.2(12) . . ?
C50_81 C49_3 C48_3 115.5(11) . . ?
C50_8 C49_3 C48_3 116.4(4) . . ?
N1_3 B1_3 C9_3 112.8(3) . . ?
N1_3 B1_3 C3_3 108.1(3) . . ?
C9_3 B1_3 C3_3 104.4(3) . . ?
N1_3 B1_3 C1_3 119.9(3) . . ?
C9_3 B1_3 C1_3 108.4(3) . . ?
C3_3 B1_3 C1_3 101.6(3) . . ?
C2_3 B2_3 C1_3 113.9(3) . . ?
C2_3 B2_3 C6_3 120.2(3) . . ?
C1_3 B2_3 C6_3 125.9(3) . . ?

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
C11_1 N2_1 C3_1 C2_1 -11.5(4) . . . . ?
C4_1 N2_1 C3_1 C2_1 176.8(3) . . . . ?
C11_1 N2_1 C3_1 B1_1 168.0(2) . . . . ?
C4_1 N2_1 C3_1 B1_1 -3.7(4) . . . . ?
B2_1 C2_1 C3_1 N2_1 -173.1(3) . . . . ?
B2_1 C2_1 C3_1 B1_1 7.4(3) . . . . ?
C3_1 N2_1 C4_1 C5_1 -46.4(3) . . . . ?
C11_1 N2_1 C4_1 C5_1 141.9(3) . . . . ?
C21_1 N1_1 C5_1 C4_1 -174.2(2) . . . . ?
B1_1 N1_1 C5_1 C4_1 -16.9(4) . . . . ?
N2_1 C4_1 C5_1 N1_1 57.0(3) . . . . ?
C41_1 N4_1 C6_1 N3_1 -169.4(3) . . . . ?
C8_1 N4_1 C6_1 N3_1 2.1(3) . . . . ?
C41_1 N4_1 C6_1 B2_1 12.4(5) . . . . ?
C8_1 N4_1 C6_1 B2_1 -176.0(3) . . . . ?
C31_1 N3_1 C6_1 N4_1 -178.6(3) . . . . ?
C7_1 N3_1 C6_1 N4_1 0.7(3) . . . . ?
C31_1 N3_1 C6_1 B2_1 -0.4(4) . . . . ?
C7_1 N3_1 C6_1 B2_1 178.9(3) . . . . ?
C6_1 N3_1 C7_1 C8_1 -3.0(3) . . . . ?
C31_1 N3_1 C7_1 C8_1 176.3(3) . . . . ?
C6_1 N4_1 C8_1 C7_1 -3.9(3) . . . . ?
C41_1 N4_1 C8_1 C7_1 167.8(3) . . . . ?
N3_1 C7_1 C8_1 N4_1 3.8(3) . . . . ?
C3_1 N2_1 C11_1 C18_1 96.3(3) . . . . ?
C4_1 N2_1 C11_1 C18_1 -92.4(3) . . . . ?
C3_1 N2_1 C11_1 C12_1 -81.0(4) . . . . ?
C4_1 N2_1 C11_1 C12_1 90.4(3) . . . . ?
C18_1 C11_1 C12_1 C15_1 0.7(5) . . . . ?
N2_1 C11_1 C12_1 C15_1 177.8(3) . . . . ?
C18_1 C11_1 C12_1 C13_1 -179.4(3) . . . . ?
N2_1 C11_1 C12_1 C13_1 -2.2(4) . . . . ?
C15_1 C12_1 C13_1 C14_1 76.5(4) . . . . ?
C11_1 C12_1 C13_1 C14_1 -103.5(3) . . . . ?
C11_1 C12_1 C15_1 C16_1 0.5(5) . . . . ?
C13_1 C12_1 C15_1 C16_1 -179.5(3) . . . . ?
C12_1 C15_1 C16_1 C17_1 -1.3(5) . . . . ?
C15_1 C16_1 C17_1 C18_1 1.0(5) . . . . ?
C12_1 C11_1 C18_1 C17_1 -0.9(5) . . . . ?
N2_1 C11_1 C18_1 C17_1 -178.0(3) . . . . ?
C12_1 C11_1 C18_1 C19_1 177.1(3) . . . . ?
N2_1 C11_1 C18_1 C19_1 0.0(5) . . . . ?
C16_1 C17_1 C18_1 C11_1 0.1(5) . . . . ?
C16_1 C17_1 C18_1 C19_1 -178.0(3) . . . . ?
C11_1 C18_1 C19_1 C20_1 -106.8(4) . . . . ?
C17_1 C18_1 C19_1 C20_1 71.2(4) . . . . ?
C5_1 N1_1 C21_1 C22_1 80.4(3) . . . . ?
B1_1 N1_1 C21_1 C22_1 -75.9(4) . . . . ?
C5_1 N1_1 C21_1 C28_1 -99.8(3) . . . . ?
B1_1 N1_1 C21_1 C28_1 103.9(3) . . . . ?
C28_1 C21_1 C22_1 C25_1 -2.1(4) . . . . ?
N1_1 C21_1 C22_1 C25_1 177.7(3) . . . . ?
C28_1 C21_1 C22_1 C23_1 -179.2(3) . . . . ?
N1_1 C21_1 C22_1 C23_1 0.6(4) . . . . ?
C25_1 C22_1 C23_1 C24_1 52.0(4) . . . . ?
C21_1 C22_1 C23_1 C24_1 -130.8(3) . . . . ?
C21_1 C22_1 C25_1 C26_1 1.0(5) . . . . ?
C23_1 C22_1 C25_1 C26_1 178.2(3) . . . . ?
C22_1 C25_1 C26_1 C27_1 0.7(5) . . . . ?
C25_1 C26_1 C27_1 C28_1 -1.3(5) . . . . ?
C26_1 C27_1 C28_1 C21_1 0.2(5) . . . . ?
C26_1 C27_1 C28_1 C29_1 -177.3(3) . . . . ?
C22_1 C21_1 C28_1 C27_1 1.5(4) . . . . ?
N1_1 C21_1 C28_1 C27_1 -178.3(3) . . . . ?
C22_1 C21_1 C28_1 C29_1 179.0(3) . . . . ?
N1_1 C21_1 C28_1 C29_1 -0.8(4) . . . . ?
C27_1 C28_1 C29_1 C30_1 83.8(4) . . . . ?
C21_1 C28_1 C29_1 C30_1 -93.7(4) . . . . ?
C6_1 N3_1 C31_1 C38_1 -96.2(3) . . . . ?
C7_1 N3_1 C31_1 C38_1 84.6(4) . . . . ?
C6_1 N3_1 C31_1 C32_1 83.6(4) . . . . ?
C7_1 N3_1 C31_1 C32_1 -95.7(3) . . . . ?
C38_1 C31_1 C32_1 C35_1 0.7(4) . . . . ?
N3_1 C31_1 C32_1 C35_1 -179.1(2) . . . . ?
C38_1 C31_1 C32_1 C33_1 178.2(3) . . . . ?
N3_1 C31_1 C32_1 C33_1 -1.5(4) . . . . ?
C35_1 C32_1 C33_1 C34_1 -2.2(4) . . . . ?
C31_1 C32_1 C33_1 C34_1 -179.6(3) . . . . ?
C31_1 C32_1 C35_1 C36_1 0.8(4) . . . . ?
C33_1 C32_1 C35_1 C36_1 -176.7(3) . . . . ?
C32_1 C35_1 C36_1 C37_1 -1.0(5) . . . . ?
C35_1 C36_1 C37_1 C38_1 -0.3(5) . . . . ?
C32_1 C31_1 C38_1 C37_1 -1.9(4) . . . . ?
N3_1 C31_1 C38_1 C37_1 177.8(3) . . . . ?
C32_1 C31_1 C38_1 C39_1 -179.6(3) . . . . ?
N3_1 C31_1 C38_1 C39_1 0.1(4) . . . . ?
C36_1 C37_1 C38_1 C31_1 1.7(5) . . . . ?
C36_1 C37_1 C38_1 C39_1 179.5(3) . . . . ?
C31_1 C38_1 C39_1 C40_1 -112.8(3) . . . . ?
C37_1 C38_1 C39_1 C40_1 69.5(4) . . . . ?
C6_1 N4_1 C41_1 C48_1 81.4(4) . . . . ?
C8_1 N4_1 C41_1 C48_1 -89.2(4) . . . . ?
C6_1 N4_1 C41_1 C42_1 -98.7(3) . . . . ?
C8_1 N4_1 C41_1 C42_1 90.7(4) . . . . ?
C48_1 C41_1 C42_1 C45_1 0.4(5) . . . . ?
N4_1 C41_1 C42_1 C45_1 -179.5(3) . . . . ?
C48_1 C41_1 C42_1 C43_1 -178.7(3) . . . . ?
N4_1 C41_1 C42_1 C43_1 1.4(4) . . . . ?
C45_1 C42_1 C43_1 C44_1 -21.2(4) . . . . ?
C41_1 C42_1 C43_1 C44_1 157.8(3) . . . . ?
C41_1 C42_1 C45_1 C46_1 0.4(5) . . . . ?
C43_1 C42_1 C45_1 C46_1 179.5(3) . . . . ?
C42_1 C45_1 C46_1 C47_1 -0.7(5) . . . . ?
C45_1 C46_1 C47_1 C48_1 0.1(5) . . . . ?
C42_1 C41_1 C48_1 C47_1 -0.9(5) . . . . ?
N4_1 C41_1 C48_1 C47_1 179.0(3) . . . . ?
C42_1 C41_1 C48_1 C49_1 177.4(3) . . . . ?
N4_1 C41_1 C48_1 C49_1 -2.7(4) . . . . ?
C46_1 C47_1 C48_1 C41_1 0.6(5) . . . . ?
C46_1 C47_1 C48_1 C49_1 -177.6(3) . . . . ?
C41_1 C48_1 C49_1 C50_1 -180.0(3) . . . . ?
C47_1 C48_1 C49_1 C50_1 -1.8(5) . . . . ?
C21_1 N1_1 B1_1 C3_1 127.0(3) . . . . ?
C5_1 N1_1 B1_1 C3_1 -28.3(3) . . . . ?
C21_1 N1_1 B1_1 C9_1 -117.3(3) . . . . ?
C5_1 N1_1 B1_1 C9_1 87.4(3) . . . . ?
C21_1 N1_1 B1_1 C1_1 11.6(4) . . . . ?
C5_1 N1_1 B1_1 C1_1 -143.7(3) . . . . ?
N2_1 C3_1 B1_1 N1_1 41.1(3) . . . . ?
C2_1 C3_1 B1_1 N1_1 -139.4(2) . . . . ?
N2_1 C3_1 B1_1 C9_1 -79.1(3) . . . . ?
C2_1 C3_1 B1_1 C9_1 100.4(3) . . . . ?
N2_1 C3_1 B1_1 C1_1 167.8(2) . . . . ?
C2_1 C3_1 B1_1 C1_1 -12.6(3) . . . . ?
B2_1 C1_1 B1_1 N1_1 130.1(3) . . . . ?
B2_1 C1_1 B1_1 C3_1 11.6(3) . . . . ?
B2_1 C1_1 B1_1 C9_1 -99.2(3) . . . . ?
C3_1 C2_1 B2_1 C1_1 1.5(3) . . . . ?
C3_1 C2_1 B2_1 C6_1 -178.2(2) . . . . ?
B1_1 C1_1 B2_1 C2_1 -9.0(3) . . . . ?
B1_1 C1_1 B2_1 C6_1 170.7(3) . . . . ?
N4_1 C6_1 B2_1 C2_1 -128.9(3) . . . . ?
N3_1 C6_1 B2_1 C2_1 53.2(4) . . . . ?
N4_1 C6_1 B2_1 C1_1 51.5(4) . . . . ?
N3_1 C6_1 B2_1 C1_1 -126.4(3) . . . . ?
C21_2 N2_2 C3_2 C2_2 -11.9(5) . . . . ?
C4_2 N2_2 C3_2 C2_2 176.6(3) . . . . ?
C21_2 N2_2 C3_2 B1_2 168.0(3) . . . . ?
C4_2 N2_2 C3_2 B1_2 -3.4(4) . . . . ?
B2_2 C2_2 C3_2 N2_2 -172.9(3) . . . . ?
B2_2 C2_2 C3_2 B1_2 7.2(3) . . . . ?
C3_2 N2_2 C4_2 C5_2 -46.9(4) . . . . ?
C21_2 N2_2 C4_2 C5_2 141.4(3) . . . . ?
C11_2 N1_2 C5_2 C4_2 -179.9(3) . . . . ?
B1_2 N1_2 C5_2 C4_2 -15.9(4) . . . . ?
N2_2 C4_2 C5_2 N1_2 56.8(4) . . . . ?
C31_2 N3_2 C6_2 N4_2 179.4(3) . . . . ?
C8_2 N3_2 C6_2 N4_2 3.4(4) . . . . ?
C31_2 N3_2 C6_2 B2_2 -5.3(5) . . . . ?
C8_2 N3_2 C6_2 B2_2 178.7(3) . . . . ?
C41_2 N4_2 C6_2 N3_2 -175.2(3) . . . . ?
C7_2 N4_2 C6_2 N3_2 5.9(4) . . . . ?
C41_2 N4_2 C6_2 B2_2 9.7(5) . . . . ?
C7_2 N4_2 C6_2 B2_2 -169.2(3) . . . . ?
C6_2 N4_2 C7_2 C8_2 -11.9(4) . . . . ?
C41_2 N4_2 C7_2 C8_2 169.1(3) . . . . ?
C6_2 N3_2 C8_2 C7_2 -10.4(4) . . . . ?
C31_2 N3_2 C8_2 C7_2 173.3(3) . . . . ?
N4_2 C7_2 C8_2 N3_2 12.4(4) . . . . ?
C5_2 N1_2 C11_2 C18_2 -98.1(3) . . . . ?
B1_2 N1_2 C11_2 C18_2 98.8(4) . . . . ?
C5_2 N1_2 C11_2 C12_2 81.1(4) . . . . ?
B1_2 N1_2 C11_2 C12_2 -82.1(4) . . . . ?
C18_2 C11_2 C12_2 C15_2 1.3(4) . . . . ?
N1_2 C11_2 C12_2 C15_2 -177.8(3) . . . . ?
C18_2 C11_2 C12_2 C13_2 -177.3(3) . . . . ?
N1_2 C11_2 C12_2 C13_2 3.6(5) . . . . ?
C15_2 C12_2 C13_2 C14_91 -9.6(12) . . . . ?
C11_2 C12_2 C13_2 C14_91 169.0(11) . . . . ?
C15_2 C12_2 C13_2 C14_9 59.2(4) . . . . ?
C11_2 C12_2 C13_2 C14_9 -122.2(4) . . . . ?
C12_2 C13_2 C14_9 C14_91 -124.2(14) . . . . ?
C12_2 C13_2 C14_91 C14_9 97.4(10) . . . . ?
C11_2 C12_2 C15_2 C16_2 0.9(5) . . . . ?
C13_2 C12_2 C15_2 C16_2 179.5(3) . . . . ?
C12_2 C15_2 C16_2 C17_2 -1.9(5) . . . . ?
C15_2 C16_2 C17_2 C18_2 0.6(5) . . . . ?
C16_2 C17_2 C18_2 C11_2 1.6(5) . . . . ?
C16_2 C17_2 C18_2 C19_2 -176.5(3) . . . . ?
C12_2 C11_2 C18_2 C17_2 -2.6(5) . . . . ?
N1_2 C11_2 C18_2 C17_2 176.6(3) . . . . ?
C12_2 C11_2 C18_2 C19_2 175.6(3) . . . . ?
N1_2 C11_2 C18_2 C19_2 -5.3(5) . . . . ?
C17_2 C18_2 C19_2 C20_2 79.0(4) . . . . ?
C11_2 C18_2 C19_2 C20_2 -99.1(4) . . . . ?
C3_2 N2_2 C21_2 C28_2 -72.1(4) . . . . ?
C4_2 N2_2 C21_2 C28_2 99.0(4) . . . . ?
C3_2 N2_2 C21_2 C22_2 106.9(3) . . . . ?
C4_2 N2_2 C21_2 C22_2 -82.1(4) . . . . ?
C28_2 C21_2 C22_2 C25_2 0.2(5) . . . . ?
N2_2 C21_2 C22_2 C25_2 -178.7(3) . . . . ?
C28_2 C21_2 C22_2 C23_2 175.6(3) . . . . ?
N2_2 C21_2 C22_2 C23_2 -3.3(5) . . . . ?
C25_2 C22_2 C23_2 C24_2 89.5(4) . . . . ?
C21_2 C22_2 C23_2 C24_2 -85.9(4) . . . . ?
C21_2 C22_2 C25_2 C26_2 0.6(5) . . . . ?
C23_2 C22_2 C25_2 C26_2 -175.0(3) . . . . ?
C22_2 C25_2 C26_2 C27_2 -0.6(6) . . . . ?
C25_2 C26_2 C27_2 C28_2 0.0(6) . . . . ?
C26_2 C27_2 C28_2 C21_2 0.7(5) . . . . ?
C26_2 C27_2 C28_2 C29_2 179.5(4) . . . . ?
C22_2 C21_2 C28_2 C27_2 -0.8(5) . . . . ?
N2_2 C21_2 C28_2 C27_2 178.1(3) . . . . ?
C22_2 C21_2 C28_2 C29_2 -179.6(3) . . . . ?
N2_2 C21_2 C28_2 C29_2 -0.7(5) . . . . ?
C27_2 C28_2 C29_2 C30_111 75.3(15) . . . . ?
C21_2 C28_2 C29_2 C30_111 -106.0(15) . . . . ?
C27_2 C28_2 C29_2 C30_11 17.5(6) . . . . ?
C21_2 C28_2 C29_2 C30_11 -163.8(4) . . . . ?
C28_2 C29_2 C30_11 C30_111 95.8(15) . . . . ?
C28_2 C29_2 C30_111 C30_11 -108.7(9) . . . . ?
C6_2 N3_2 C31_2 C38_2 93.6(4) . . . . ?
C8_2 N3_2 C31_2 C38_2 -90.7(4) . . . . ?
C6_2 N3_2 C31_2 C32_2 -89.2(4) . . . . ?
C8_2 N3_2 C31_2 C32_2 86.5(4) . . . . ?
C38_2 C31_2 C32_2 C35_2 -0.7(5) . . . . ?
N3_2 C31_2 C32_2 C35_2 -177.7(3) . . . . ?
C38_2 C31_2 C32_2 C33_2 -177.8(3) . . . . ?
N3_2 C31_2 C32_2 C33_2 5.2(5) . . . . ?
C31_2 C32_2 C33_2 C34_2 -116.3(4) . . . . ?
C35_2 C32_2 C33_2 C34_2 66.7(5) . . . . ?
C31_2 C32_2 C35_2 C36_2 1.3(6) . . . . ?
C33_2 C32_2 C35_2 C36_2 178.6(4) . . . . ?
C32_2 C35_2 C36_2 C37_2 -0.2(6) . . . . ?
C35_2 C36_2 C37_2 C38_2 -1.5(6) . . . . ?
C36_2 C37_2 C38_2 C31_2 2.1(6) . . . . ?
C36_2 C37_2 C38_2 C39_2 -178.1(4) . . . . ?
C32_2 C31_2 C38_2 C37_2 -0.9(5) . . . . ?
N3_2 C31_2 C38_2 C37_2 176.1(3) . . . . ?
C32_2 C31_2 C38_2 C39_2 179.2(3) . . . . ?
N3_2 C31_2 C38_2 C39_2 -3.7(5) . . . . ?
C37_2 C38_2 C39_2 C40_2 1.7(6) . . . . ?
C31_2 C38_2 C39_2 C40_2 -178.5(4) . . . . ?
C6_2 N4_2 C41_2 C48_2 -90.3(4) . . . . ?
C7_2 N4_2 C41_2 C48_2 88.5(4) . . . . ?
C6_2 N4_2 C41_2 C42_2 93.7(4) . . . . ?
C7_2 N4_2 C41_2 C42_2 -87.5(4) . . . . ?
C48_2 C41_2 C42_2 C45_2 1.5(5) . . . . ?
N4_2 C41_2 C42_2 C45_2 177.3(3) . . . . ?
C48_2 C41_2 C42_2 C43_2 -178.2(3) . . . . ?
N4_2 C41_2 C42_2 C43_2 -2.3(5) . . . . ?
C41_2 C42_2 C43_2 C44_2 -92.4(4) . . . . ?
C45_2 C42_2 C43_2 C44_2 88.0(4) . . . . ?
C41_2 C42_2 C45_2 C46_2 0.3(5) . . . . ?
C43_2 C42_2 C45_2 C46_2 179.9(4) . . . . ?
C42_2 C45_2 C46_2 C47_2 -1.3(6) . . . . ?
C45_2 C46_2 C47_2 C48_2 0.7(6) . . . . ?
C46_2 C47_2 C48_2 C41_2 1.0(5) . . . . ?
C46_2 C47_2 C48_2 C49_2 -176.8(3) . . . . ?
C42_2 C41_2 C48_2 C47_2 -2.1(5) . . . . ?
N4_2 C41_2 C48_2 C47_2 -177.9(3) . . . . ?
C42_2 C41_2 C48_2 C49_2 175.7(3) . . . . ?
N4_2 C41_2 C48_2 C49_2 -0.1(4) . . . . ?
C47_2 C48_2 C49_2 C50_2 -34.4(4) . . . . ?
C41_2 C48_2 C49_2 C50_2 147.9(3) . . . . ?
C11_2 N1_2 B1_2 C3_2 133.7(3) . . . . ?
C5_2 N1_2 B1_2 C3_2 -28.7(4) . . . . ?
C11_2 N1_2 B1_2 C9_2 -109.6(3) . . . . ?
C5_2 N1_2 B1_2 C9_2 88.0(3) . . . . ?
C11_2 N1_2 B1_2 C1_2 18.8(4) . . . . ?
C5_2 N1_2 B1_2 C1_2 -143.6(3) . . . . ?
N2_2 C3_2 B1_2 N1_2 40.8(4) . . . . ?
C2_2 C3_2 B1_2 N1_2 -139.2(3) . . . . ?
N2_2 C3_2 B1_2 C9_2 -79.1(3) . . . . ?
C2_2 C3_2 B1_2 C9_2 100.8(3) . . . . ?
N2_2 C3_2 B1_2 C1_2 166.3(3) . . . . ?
C2_2 C3_2 B1_2 C1_2 -13.7(3) . . . . ?
B2_2 C1_2 B1_2 N1_2 130.9(3) . . . . ?
B2_2 C1_2 B1_2 C3_2 13.3(3) . . . . ?
B2_2 C1_2 B1_2 C9_2 -99.5(3) . . . . ?
C3_2 C2_2 B2_2 C1_2 2.9(4) . . . . ?
C3_2 C2_2 B2_2 C6_2 -175.1(3) . . . . ?
B1_2 C1_2 B2_2 C2_2 -11.0(3) . . . . ?
B1_2 C1_2 B2_2 C6_2 167.1(3) . . . . ?
N3_2 C6_2 B2_2 C2_2 62.1(4) . . . . ?
N4_2 C6_2 B2_2 C2_2 -123.5(3) . . . . ?
N3_2 C6_2 B2_2 C1_2 -115.8(3) . . . . ?
N4_2 C6_2 B2_2 C1_2 58.7(4) . . . . ?
C21_41 N2_3 C3_3 C2_3 10.7(5) . . . . ?
C21_4 N2_3 C3_3 C2_3 8.6(8) . . . . ?
C4_3 N2_3 C3_3 C2_3 179.9(3) . . . . ?
C21_41 N2_3 C3_3 B1_3 -167.4(4) . . . . ?
C21_4 N2_3 C3_3 B1_3 -169.5(6) . . . . ?
C4_3 N2_3 C3_3 B1_3 1.8(4) . . . . ?
B2_3 C2_3 C3_3 N2_3 175.8(3) . . . . ?
B2_3 C2_3 C3_3 B1_3 -6.0(4) . . . . ?
C3_3 N2_3 C4_3 C5_3 48.2(4) . . . . ?
C21_41 N2_3 C4_3 C5_3 -141.9(4) . . . . ?
C21_4 N2_3 C4_3 C5_3 -140.3(7) . . . . ?
C11_5 N1_3 C5_3 C4_3 -177.4(4) . . . . ?
C11_51 N1_3 C5_3 C4_3 171.9(7) . . . . ?
B1_3 N1_3 C5_3 C4_3 16.9(4) . . . . ?
N2_3 C4_3 C5_3 N1_3 -58.2(3) . . . . ?
N4_3 C6_3 N3_3 C31_3 -174.0(3) . . . . ?
B2_3 C6_3 N3_3 C31_3 8.5(5) . . . . ?
N4_3 C6_3 N3_3 C7_3 3.6(4) . . . . ?
B2_3 C6_3 N3_3 C7_3 -173.9(3) . . . . ?
N3_3 C6_3 N4_3 C41_3 175.7(3) . . . . ?
B2_3 C6_3 N4_3 C41_3 -6.7(5) . . . . ?
N3_3 C6_3 N4_3 C8_3 3.0(4) . . . . ?
B2_3 C6_3 N4_3 C8_3 -179.5(3) . . . . ?
C6_3 N3_3 C7_3 C8_3 -8.3(4) . . . . ?
C31_3 N3_3 C7_3 C8_3 169.5(3) . . . . ?
C6_3 N4_3 C8_3 C7_3 -7.9(4) . . . . ?
C41_3 N4_3 C8_3 C7_3 178.9(3) . . . . ?
N3_3 C7_3 C8_3 N4_3 9.0(4) . . . . ?
C5_3 N1_3 C11_5 C18_51 96(2) . . . . ?
C11_51 N1_3 C11_5 C18_51 168(9) . . . . ?
B1_3 N1_3 C11_5 C18_51 -100(2) . . . . ?
C5_3 N1_3 C11_5 C12_5 -82.1(5) . . . . ?
C11_51 N1_3 C11_5 C12_5 -10(6) . . . . ?
B1_3 N1_3 C11_5 C12_5 82.3(5) . . . . ?
C5_3 N1_3 C11_5 C18_5 94.3(4) . . . . ?
C11_51 N1_3 C11_5 C18_5 166(7) . . . . ?
B1_3 N1_3 C11_5 C18_5 -101.2(5) . . . . ?
C5_3 N1_3 C11_5 C12_51 -77.6(13) . . . . ?
C11_51 N1_3 C11_5 C12_51 -6(5) . . . . ?
B1_3 N1_3 C11_5 C12_51 86.8(12) . . . . ?
C18_51 C11_5 C12_5 C11_51 -139(21) . . . . ?
C18_5 C11_5 C12_5 C11_51 -137(20) . . . . ?
N1_3 C11_5 C12_5 C11_51 39(19) . . . . ?
C12_51 C11_5 C12_5 C11_51 12(15) . . . . ?
C18_51 C11_5 C12_5 C15_5 -2.1(12) . . . . ?
C18_5 C11_5 C12_5 C15_5 0.0 . . . . ?
N1_3 C11_5 C12_5 C15_5 176.5(6) . . . . ?
C12_51 C11_5 C12_5 C15_5 149(6) . . . . ?
C18_51 C11_5 C12_5 C15_51 -10.3(17) . . . . ?
C18_5 C11_5 C12_5 C15_51 -8.2(14) . . . . ?
N1_3 C11_5 C12_5 C15_51 168.2(17) . . . . ?
C12_51 C11_5 C12_5 C15_51 141(7) . . . . ?
C18_51 C11_5 C12_5 C13_5 175.9(14) . . . . ?
C18_5 C11_5 C12_5 C13_5 178.0(6) . . . . ?
N1_3 C11_5 C12_5 C13_5 -5.5(6) . . . . ?
C12_51 C11_5 C12_5 C13_5 -33(5) . . . . ?
C18_51 C11_5 C12_5 C13_51 -174.9(19) . . . . ?
C18_5 C11_5 C12_5 C13_51 -172.8(13) . . . . ?
N1_3 C11_5 C12_5 C13_51 3.6(12) . . . . ?
C12_51 C11_5 C12_5 C13_51 -23(5) . . . . ?
C11_51 C12_5 C15_5 C15_51 -163(3) . . . . ?
C11_5 C12_5 C15_5 C15_51 -167(2) . . . . ?
C13_5 C12_5 C15_5 C15_51 15(2) . . . . ?
C13_51 C12_5 C15_5 C15_51 6(2) . . . . ?
C11_51 C12_5 C15_5 C16_51 0(3) . . . . ?
C11_5 C12_5 C15_5 C16_51 -2.9(17) . . . . ?
C15_51 C12_5 C15_5 C16_51 164(4) . . . . ?
C13_5 C12_5 C15_5 C16_51 178.9(18) . . . . ?
C13_51 C12_5 C15_5 C16_51 170(2) . . . . ?
C11_51 C12_5 C15_5 C16_5 3.2(19) . . . . ?
C11_5 C12_5 C15_5 C16_5 0.0 . . . . ?
C15_51 C12_5 C15_5 C16_5 167(2) . . . . ?
C13_5 C12_5 C15_5 C16_5 -178.1(6) . . . . ?
C13_51 C12_5 C15_5 C16_5 173.0(12) . . . . ?
C11_51 C12_5 C15_5 C12_51 -155(6) . . . . ?
C11_5 C12_5 C15_5 C12_51 -159(4) . . . . ?
C15_51 C12_5 C15_5 C12_51 8(3) . . . . ?
C13_5 C12_5 C15_5 C12_51 23(4) . . . . ?
C13_51 C12_5 C15_5 C12_51 14(4) . . . . ?
C11_51 C12_5 C15_5 C17_51 4.9(18) . . . . ?
C11_5 C12_5 C15_5 C17_51 1.7(6) . . . . ?
C15_51 C12_5 C15_5 C17_51 168(2) . . . . ?
C13_5 C12_5 C15_5 C17_51 -176.4(7) . . . . ?
C13_51 C12_5 C15_5 C17_51 174.7(13) . . . . ?
C15_51 C15_5 C16_5 C16_51 -28(4) . . . . ?
C12_5 C15_5 C16_5 C16_51 -176(3) . . . . ?
C12_51 C15_5 C16_5 C16_51 -168(3) . . . . ?
C17_51 C15_5 C16_5 C16_51 -180(100) . . . . ?
C15_51 C15_5 C16_5 C17_51 152(5) . . . . ?
C16_51 C15_5 C16_5 C17_51 180(100) . . . . ?
C12_5 C15_5 C16_5 C17_51 4.4(14) . . . . ?
C12_51 C15_5 C16_5 C17_51 12(2) . . . . ?
C15_51 C15_5 C16_5 C17_5 147(5) . . . . ?
C16_51 C15_5 C16_5 C17_5 176(3) . . . . ?
C12_5 C15_5 C16_5 C17_5 0.0 . . . . ?
C12_51 C15_5 C16_5 C17_5 7.2(15) . . . . ?
C17_51 C15_5 C16_5 C17_5 -4.4(14) . . . . ?
C16_51 C15_5 C16_5 C15_51 28(4) . . . . ?
C12_5 C15_5 C16_5 C15_51 -147(5) . . . . ?
C12_51 C15_5 C16_5 C15_51 -140(6) . . . . ?
C17_51 C15_5 C16_5 C15_51 -152(5) . . . . ?
C15_51 C15_5 C16_5 C18_51 149(5) . . . . ?
C16_51 C15_5 C16_5 C18_51 177(3) . . . . ?
C12_5 C15_5 C16_5 C18_51 1.3(7) . . . . ?
C12_51 C15_5 C16_5 C18_51 8.5(13) . . . . ?
C17_51 C15_5 C16_5 C18_51 -3.1(10) . . . . ?
C16_51 C16_5 C17_5 C17_51 42(9) . . . . ?
C15_5 C16_5 C17_5 C17_51 35(10) . . . . ?
C15_51 C16_5 C17_5 C17_51 40(10) . . . . ?
C18_51 C16_5 C17_5 C17_51 33(9) . . . . ?
C16_51 C16_5 C17_5 C18_51 9(4) . . . . ?
C17_51 C16_5 C17_5 C18_51 -33(9) . . . . ?
C15_5 C16_5 C17_5 C18_51 2.2(12) . . . . ?
C15_51 C16_5 C17_5 C18_51 6.9(14) . . . . ?
C16_51 C16_5 C17_5 C18_5 7(4) . . . . ?
C17_51 C16_5 C17_5 C18_5 -35(10) . . . . ?
C15_5 C16_5 C17_5 C18_5 0.0 . . . . ?
C15_51 C16_5 C17_5 C18_5 4.7(8) . . . . ?
C18_51 C16_5 C17_5 C18_5 -2.2(12) . . . . ?
C16_51 C16_5 C17_5 C19_51 18(4) . . . . ?
C17_51 C16_5 C17_5 C19_51 -24(9) . . . . ?
C15_5 C16_5 C17_5 C19_51 11.5(15) . . . . ?
C15_51 C16_5 C17_5 C19_51 16.2(17) . . . . ?
C18_51 C16_5 C17_5 C19_51 9.4(13) . . . . ?
C17_51 C16_5 C17_5 C16_51 -42(9) . . . . ?
C15_5 C16_5 C17_5 C16_51 -7(4) . . . . ?
C15_51 C16_5 C17_5 C16_51 -2(3) . . . . ?
C18_51 C16_5 C17_5 C16_51 -9(4) . . . . ?
C17_51 C17_5 C18_5 C19_51 163(3) . . . . ?
C18_51 C17_5 C18_5 C19_51 162(5) . . . . ?
C16_5 C17_5 C18_5 C19_51 168.6(15) . . . . ?
C16_51 C17_5 C18_5 C19_51 169.5(16) . . . . ?
C17_51 C17_5 C18_5 C11_5 -5.8(18) . . . . ?
C18_51 C17_5 C18_5 C11_5 -7(4) . . . . ?
C16_5 C17_5 C18_5 C11_5 0.0 . . . . ?
C19_51 C17_5 C18_5 C11_5 -168.6(14) . . . . ?
C16_51 C17_5 C18_5 C11_5 0.9(5) . . . . ?
C17_51 C17_5 C18_5 C19_5 170(2) . . . . ?
C18_51 C17_5 C18_5 C19_5 169(4) . . . . ?
C16_5 C17_5 C18_5 C19_5 176.1(5) . . . . ?
C19_51 C17_5 C18_5 C19_5 7.5(15) . . . . ?
C16_51 C17_5 C18_5 C19_5 177.0(7) . . . . ?
C17_51 C17_5 C18_5 C11_51 -7.8(19) . . . . ?
C18_51 C17_5 C18_5 C11_51 -9(3) . . . . ?
C16_5 C17_5 C18_5 C11_51 -2.0(12) . . . . ?
C19_51 C17_5 C18_5 C11_51 -171(2) . . . . ?
C16_51 C17_5 C18_5 C11_51 -1.1(13) . . . . ?
C18_51 C17_5 C18_5 C17_51 -1(3) . . . . ?
C16_5 C17_5 C18_5 C17_51 5.8(18) . . . . ?
C19_51 C17_5 C18_5 C17_51 -163(3) . . . . ?
C16_51 C17_5 C18_5 C17_51 6.7(16) . . . . ?
C18_51 C11_5 C18_5 C19_51 -159(5) . . . . ?
C12_5 C11_5 C18_5 C19_51 -165.4(18) . . . . ?
N1_3 C11_5 C18_5 C19_51 18.1(16) . . . . ?
C12_51 C11_5 C18_5 C19_51 -171(2) . . . . ?
C18_51 C11_5 C18_5 C17_5 6(4) . . . . ?
C12_5 C11_5 C18_5 C17_5 0.0 . . . . ?
N1_3 C11_5 C18_5 C17_5 -176.5(6) . . . . ?
C12_51 C11_5 C18_5 C17_5 -5.9(12) . . . . ?
C18_51 C11_5 C18_5 C19_5 -169(4) . . . . ?
C12_5 C11_5 C18_5 C19_5 -175.9(6) . . . . ?
N1_3 C11_5 C18_5 C19_5 7.6(6) . . . . ?
C12_51 C11_5 C18_5 C19_5 178.2(14) . . . . ?
C18_51 C11_5 C18_5 C11_51 20(5) . . . . ?
C12_5 C11_5 C18_5 C11_51 13(8) . . . . ?
N1_3 C11_5 C18_5 C11_51 -163(8) . . . . ?
C12_51 C11_5 C18_5 C11_51 8(7) . . . . ?
C18_51 C11_5 C18_5 C17_51 5(3) . . . . ?
C12_5 C11_5 C18_5 C17_51 -1.9(6) . . . . ?
N1_3 C11_5 C18_5 C17_51 -178.4(9) . . . . ?
C12_51 C11_5 C18_5 C17_51 -7.8(14) . . . . ?
C11_51 C12_5 C13_5 C12_51 123(8) . . . . ?
C11_5 C12_5 C13_5 C12_51 126(7) . . . . ?
C15_5 C12_5 C13_5 C12_51 -56(7) . . . . ?
C15_51 C12_5 C13_5 C12_51 -50(6) . . . . ?
C13_51 C12_5 C13_5 C12_51 45(11) . . . . ?
C11_51 C12_5 C13_5 C14_5 117.5(19) . . . . ?
C11_5 C12_5 C13_5 C14_5 120.7(7) . . . . ?
C15_5 C12_5 C13_5 C14_5 -61.2(8) . . . . ?
C15_51 C12_5 C13_5 C14_5 -55.4(11) . . . . ?
C13_51 C12_5 C13_5 C14_5 40(10) . . . . ?
C11_51 C12_5 C13_5 C14_51 108(2) . . . . ?
C11_5 C12_5 C13_5 C14_51 110.9(13) . . . . ?
C15_5 C12_5 C13_5 C14_51 -71.1(14) . . . . ?
C15_51 C12_5 C13_5 C14_51 -65.2(16) . . . . ?
C13_51 C12_5 C13_5 C14_51 30(9) . . . . ?
C12_51 C13_5 C14_5 C13_51 -138(10) . . . . ?
C12_5 C13_5 C14_5 C13_51 -137(10) . . . . ?
C14_51 C13_5 C14_5 C13_51 -15(9) . . . . ?
C17_5 C18_5 C19_5 C19_51 -35(7) . . . . ?
C11_5 C18_5 C19_5 C19_51 141(7) . . . . ?
C11_51 C18_5 C19_5 C19_51 143(7) . . . . ?
C17_51 C18_5 C19_5 C19_51 -31(7) . . . . ?
C19_51 C18_5 C19_5 C20_5 -48(7) . . . . ?
C17_5 C18_5 C19_5 C20_5 -82.9(6) . . . . ?
C11_5 C18_5 C19_5 C20_5 93.1(6) . . . . ?
C11_51 C18_5 C19_5 C20_5 94.8(16) . . . . ?
C17_51 C18_5 C19_5 C20_5 -78.4(13) . . . . ?
C19_51 C18_5 C19_5 C20_51 -36(7) . . . . ?
C17_5 C18_5 C19_5 C20_51 -70.7(8) . . . . ?
C11_5 C18_5 C19_5 C20_51 105.3(8) . . . . ?
C11_51 C18_5 C19_5 C20_51 107.0(17) . . . . ?
C17_51 C18_5 C19_5 C20_51 -66.1(14) . . . . ?
C19_51 C18_5 C19_5 C18_51 -25(16) . . . . ?
C17_5 C18_5 C19_5 C18_51 -60(15) . . . . ?
C11_5 C18_5 C19_5 C18_51 116(16) . . . . ?
C11_51 C18_5 C19_5 C18_51 117(17) . . . . ?
C17_51 C18_5 C19_5 C18_51 -56(15) . . . . ?
C19_51 C19_5 C20_5 C20_51 13(3) . . . . ?
C18_5 C19_5 C20_5 C20_51 32(2) . . . . ?
C18_51 C19_5 C20_5 C20_51 31(2) . . . . ?
C18_5 C19_5 C20_5 C19_51 19(3) . . . . ?
C20_51 C19_5 C20_5 C19_51 -13(3) . . . . ?
C18_51 C19_5 C20_5 C19_51 18(3) . . . . ?
C11_5 C12_5 C11_51 C12_51 -168(14) . . . . ?
C15_5 C12_5 C11_51 C12_51 147(8) . . . . ?
C15_51 C12_5 C11_51 C12_51 136(9) . . . . ?
C13_5 C12_5 C11_51 C12_51 -32(6) . . . . ?
C13_51 C12_5 C11_51 C12_51 -23(5) . . . . ?
C11_5 C12_5 C11_51 C18_51 38(19) . . . . ?
C15_5 C12_5 C11_51 C18_51 -7(2) . . . . ?
C15_51 C12_5 C11_51 C18_51 -18(4) . . . . ?
C13_5 C12_5 C11_51 C18_51 174.4(6) . . . . ?
C13_51 C12_5 C11_51 C18_51 -176.8(11) . . . . ?
C11_5 C12_5 C11_51 N1_3 -136(22) . . . . ?
C15_5 C12_5 C11_51 N1_3 179.7(15) . . . . ?
C15_51 C12_5 C11_51 N1_3 169.0(12) . . . . ?
C13_5 C12_5 C11_51 N1_3 1(4) . . . . ?
C13_51 C12_5 C11_51 N1_3 10(4) . . . . ?
C11_5 C12_5 C11_51 C18_5 39(18) . . . . ?
C15_5 C12_5 C11_51 C18_5 -6(3) . . . . ?
C15_51 C12_5 C11_51 C18_5 -17(5) . . . . ?
C13_5 C12_5 C11_51 C18_5 175.5(14) . . . . ?
C13_51 C12_5 C11_51 C18_5 -175.8(15) . . . . ?
C11_5 N1_3 C11_51 C12_5 165(9) . . . . ?
C5_3 N1_3 C11_51 C12_5 -83(3) . . . . ?
B1_3 N1_3 C11_51 C12_5 70(3) . . . . ?
C11_5 N1_3 C11_51 C12_51 173(7) . . . . ?
C5_3 N1_3 C11_51 C12_51 -75.3(11) . . . . ?
B1_3 N1_3 C11_51 C12_51 77.5(12) . . . . ?
C11_5 N1_3 C11_51 C18_51 -8(6) . . . . ?
C5_3 N1_3 C11_51 C18_51 103.9(9) . . . . ?
B1_3 N1_3 C11_51 C18_51 -103.3(9) . . . . ?
C11_5 N1_3 C11_51 C18_5 -10(5) . . . . ?
C5_3 N1_3 C11_51 C18_5 101.6(12) . . . . ?
B1_3 N1_3 C11_51 C18_5 -105.6(12) . . . . ?
C19_51 C18_5 C11_51 C12_5 -161(2) . . . . ?
C17_5 C18_5 C11_51 C12_5 5(3) . . . . ?
C11_5 C18_5 C11_51 C12_5 -162(10) . . . . ?
C19_5 C18_5 C11_51 C12_5 -172.5(16) . . . . ?
C17_51 C18_5 C11_51 C12_5 3(3) . . . . ?
C19_51 C18_5 C11_51 C12_51 -168.5(19) . . . . ?
C17_5 C18_5 C11_51 C12_51 -2(2) . . . . ?
C11_5 C18_5 C11_51 C12_51 -170(9) . . . . ?
C19_5 C18_5 C11_51 C12_51 179.8(8) . . . . ?
C17_51 C18_5 C11_51 C12_51 -5(2) . . . . ?
C19_51 C18_5 C11_51 C18_51 -157(6) . . . . ?
C17_5 C18_5 C11_51 C18_51 9(3) . . . . ?
C11_5 C18_5 C11_51 C18_51 -158(6) . . . . ?
C19_5 C18_5 C11_51 C18_51 -169(4) . . . . ?
C17_51 C18_5 C11_51 C18_51 6(3) . . . . ?
C19_51 C18_5 C11_51 N1_3 15(4) . . . . ?
C17_5 C18_5 C11_51 N1_3 -178.7(5) . . . . ?
C11_5 C18_5 C11_51 N1_3 14(7) . . . . ?
C19_5 C18_5 C11_51 N1_3 3(2) . . . . ?
C17_51 C18_5 C11_51 N1_3 178.7(9) . . . . ?
C14_5 C13_5 C12_51 C11_51 130.5(10) . . . . ?
C12_5 C13_5 C12_51 C11_51 -45(6) . . . . ?
C14_51 C13_5 C12_51 C11_51 121.4(15) . . . . ?
C14_5 C13_5 C12_51 C15_51 -64.2(13) . . . . ?
C12_5 C13_5 C12_51 C15_51 121(7) . . . . ?
C14_51 C13_5 C12_51 C15_51 -73.3(17) . . . . ?
C14_5 C13_5 C12_51 C13_51 35(9) . . . . ?
C12_5 C13_5 C12_51 C13_51 -140(10) . . . . ?
C14_51 C13_5 C12_51 C13_51 26(9) . . . . ?
C14_5 C13_5 C12_51 C15_5 -76(3) . . . . ?
C12_5 C13_5 C12_51 C15_5 109(8) . . . . ?
C14_51 C13_5 C12_51 C15_5 -85(3) . . . . ?
C14_5 C13_5 C12_51 C11_5 132.1(17) . . . . ?
C12_5 C13_5 C12_51 C11_5 -43(6) . . . . ?
C14_51 C13_5 C12_51 C11_5 123(2) . . . . ?
C12_5 C11_51 C12_51 C13_5 136(8) . . . . ?
C18_51 C11_51 C12_51 C13_5 164.6(19) . . . . ?
N1_3 C11_51 C12_51 C13_5 -16.2(14) . . . . ?
C18_5 C11_51 C12_51 C13_5 168(3) . . . . ?
C12_5 C11_51 C12_51 C15_51 -29(6) . . . . ?
C18_51 C11_51 C12_51 C15_51 0.0 . . . . ?
N1_3 C11_51 C12_51 C15_51 179.2(17) . . . . ?
C18_5 C11_51 C12_51 C15_51 3.5(15) . . . . ?
C12_5 C11_51 C12_51 C13_51 149(7) . . . . ?
C18_51 C11_51 C12_51 C13_51 177.7(18) . . . . ?
N1_3 C11_51 C12_51 C13_51 -3.0(17) . . . . ?
C18_5 C11_51 C12_51 C13_51 -179(2) . . . . ?
C12_5 C11_51 C12_51 C15_5 -25(6) . . . . ?
C18_51 C11_51 C12_51 C15_5 3.3(7) . . . . ?
N1_3 C11_51 C12_51 C15_5 -177(2) . . . . ?
C18_5 C11_51 C12_51 C15_5 6.8(15) . . . . ?
C12_5 C11_51 C12_51 C11_5 29(28) . . . . ?
C18_51 C11_51 C12_51 C11_5 58(33) . . . . ?
N1_3 C11_51 C12_51 C11_5 -123(34) . . . . ?
C18_5 C11_51 C12_51 C11_5 61(32) . . . . ?
C15_51 C15_5 C12_51 C13_5 30(4) . . . . ?
C16_51 C15_5 C12_51 C13_5 -179(100) . . . . ?
C16_5 C15_5 C12_51 C13_5 -167.6(15) . . . . ?
C12_5 C15_5 C12_51 C13_5 -142(6) . . . . ?
C17_51 C15_5 C12_51 C13_5 -163(2) . . . . ?
C15_51 C15_5 C12_51 C11_51 -172.2(16) . . . . ?
C16_51 C15_5 C12_51 C11_51 -20(4) . . . . ?
C16_5 C15_5 C12_51 C11_51 -9.3(14) . . . . ?
C12_5 C15_5 C12_51 C11_51 16(4) . . . . ?
C17_51 C15_5 C12_51 C11_51 -4.5(9) . . . . ?
C16_51 C15_5 C12_51 C15_51 152(6) . . . . ?
C16_5 C15_5 C12_51 C15_51 163(3) . . . . ?
C12_5 C15_5 C12_51 C15_51 -171(3) . . . . ?
C17_51 C15_5 C12_51 C15_51 168(2) . . . . ?
C15_51 C15_5 C12_51 C13_51 15(4) . . . . ?
C16_51 C15_5 C12_51 C13_51 166(3) . . . . ?
C16_5 C15_5 C12_51 C13_51 177.4(18) . . . . ?
C12_5 C15_5 C12_51 C13_51 -157(6) . . . . ?
C17_51 C15_5 C12_51 C13_51 -178(2) . . . . ?
C15_51 C15_5 C12_51 C11_5 -173.3(15) . . . . ?
C16_51 C15_5 C12_51 C11_5 -22(5) . . . . ?
C16_5 C15_5 C12_51 C11_5 -10(2) . . . . ?
C12_5 C15_5 C12_51 C11_5 15(3) . . . . ?
C17_51 C15_5 C12_51 C11_5 -5.6(17) . . . . ?
C18_51 C11_5 C12_51 C13_5 165.7(14) . . . . ?
C12_5 C11_5 C12_51 C13_5 136(7) . . . . ?
C18_5 C11_5 C12_51 C13_5 169.9(12) . . . . ?
N1_3 C11_5 C12_51 C13_5 -19(3) . . . . ?
C18_51 C11_5 C12_51 C11_51 -120(35) . . . . ?
C12_5 C11_5 C12_51 C11_51 -150(30) . . . . ?
C18_5 C11_5 C12_51 C11_51 -116(34) . . . . ?
N1_3 C11_5 C12_51 C11_51 55(33) . . . . ?
C18_51 C11_5 C12_51 C15_51 3(3) . . . . ?
C12_5 C11_5 C12_51 C15_51 -27(5) . . . . ?
C18_5 C11_5 C12_51 C15_51 7(2) . . . . ?
N1_3 C11_5 C12_51 C15_51 177.9(5) . . . . ?
C18_51 C11_5 C12_51 C13_51 179.0(16) . . . . ?
C12_5 C11_5 C12_51 C13_51 149(7) . . . . ?
C18_5 C11_5 C12_51 C13_51 -176.9(14) . . . . ?
N1_3 C11_5 C12_51 C13_51 -6(2) . . . . ?
C18_51 C11_5 C12_51 C15_5 5(2) . . . . ?
C12_5 C11_5 C12_51 C15_5 -24(5) . . . . ?
C18_5 C11_5 C12_51 C15_5 10(2) . . . . ?
N1_3 C11_5 C12_51 C15_5 -179.3(6) . . . . ?
C16_5 C15_5 C15_51 C16_51 15(2) . . . . ?
C12_5 C15_5 C15_51 C16_51 167(3) . . . . ?
C12_51 C15_5 C15_51 C16_51 164(3) . . . . ?
C17_51 C15_5 C15_51 C16_51 82(11) . . . . ?
C16_51 C15_5 C15_51 C12_51 -164(3) . . . . ?
C16_5 C15_5 C15_51 C12_51 -150(5) . . . . ?
C12_5 C15_5 C15_51 C12_51 2.2(8) . . . . ?
C17_51 C15_5 C15_51 C12_51 -83(11) . . . . ?
C16_51 C15_5 C15_51 C12_5 -167(3) . . . . ?
C16_5 C15_5 C15_51 C12_5 -152(4) . . . . ?
C12_51 C15_5 C15_51 C12_5 -2.2(8) . . . . ?
C17_51 C15_5 C15_51 C12_5 -85(11) . . . . ?
C16_51 C15_5 C15_51 C16_5 -15(2) . . . . ?
C12_5 C15_5 C15_51 C16_5 152(4) . . . . ?
C12_51 C15_5 C15_51 C16_5 150(4) . . . . ?
C17_51 C15_5 C15_51 C16_5 67(11) . . . . ?
C13_5 C12_51 C15_51 C15_5 -157(3) . . . . ?
C11_51 C12_51 C15_51 C15_5 8.9(18) . . . . ?
C13_51 C12_51 C15_51 C15_5 -169(3) . . . . ?
C11_5 C12_51 C15_51 C15_5 7.6(17) . . . . ?
C13_5 C12_51 C15_51 C16_51 -165.9(18) . . . . ?
C11_51 C12_51 C15_51 C16_51 0.0 . . . . ?
C13_51 C12_51 C15_51 C16_51 -177.9(16) . . . . ?
C15_5 C12_51 C15_51 C16_51 -8.9(18) . . . . ?
C11_5 C12_51 C15_51 C16_51 -1.3(12) . . . . ?
C13_5 C12_51 C15_51 C12_5 -149(5) . . . . ?
C11_51 C12_51 C15_51 C12_5 17(4) . . . . ?
C13_51 C12_51 C15_51 C12_5 -161(5) . . . . ?
C15_5 C12_51 C15_51 C12_5 8(3) . . . . ?
C11_5 C12_51 C15_51 C12_5 16(3) . . . . ?
C13_5 C12_51 C15_51 C16_5 -166.4(18) . . . . ?
C11_51 C12_51 C15_51 C16_5 -0.5(5) . . . . ?
C13_51 C12_51 C15_51 C16_5 -178.4(16) . . . . ?
C15_5 C12_51 C15_51 C16_5 -9.4(16) . . . . ?
C11_5 C12_51 C15_51 C16_5 -1.8(14) . . . . ?
C11_51 C12_5 C15_51 C15_5 24(5) . . . . ?
C11_5 C12_5 C15_51 C15_5 19(3) . . . . ?
C13_5 C12_5 C15_51 C15_5 -166.4(18) . . . . ?
C13_51 C12_5 C15_51 C15_5 -174.4(18) . . . . ?
C11_51 C12_5 C15_51 C16_51 17(4) . . . . ?
C11_5 C12_5 C15_51 C16_51 12.0(18) . . . . ?
C15_5 C12_5 C15_51 C16_51 -6.9(15) . . . . ?
C13_5 C12_5 C15_51 C16_51 -173.3(7) . . . . ?
C13_51 C12_5 C15_51 C16_51 178.7(9) . . . . ?
C11_51 C12_5 C15_51 C12_51 -148(7) . . . . ?
C11_5 C12_5 C15_51 C12_51 -153(5) . . . . ?
C15_5 C12_5 C15_51 C12_51 -172(3) . . . . ?
C13_5 C12_5 C15_51 C12_51 22(4) . . . . ?
C13_51 C12_5 C15_51 C12_51 14(4) . . . . ?
C11_51 C12_5 C15_51 C16_5 16(4) . . . . ?
C11_5 C12_5 C15_51 C16_5 10.4(17) . . . . ?
C15_5 C12_5 C15_51 C16_5 -8.5(14) . . . . ?
C13_5 C12_5 C15_51 C16_5 -174.9(6) . . . . ?
C13_51 C12_5 C15_51 C16_5 177.2(10) . . . . ?
C17_51 C16_5 C16_51 C15_5 0(7) . . . . ?
C17_5 C16_5 C16_51 C15_5 -10(5) . . . . ?
C15_51 C16_5 C16_51 C15_5 -6.6(10) . . . . ?
C18_51 C16_5 C16_51 C15_5 -4(3) . . . . ?
C17_51 C16_5 C16_51 C15_51 6(7) . . . . ?
C15_5 C16_5 C16_51 C15_51 6.6(10) . . . . ?
C17_5 C16_5 C16_51 C15_51 -3(5) . . . . ?
C18_51 C16_5 C16_51 C15_51 3(3) . . . . ?
C15_5 C16_5 C16_51 C17_51 0(7) . . . . ?
C17_5 C16_5 C16_51 C17_51 -9(2) . . . . ?
C15_51 C16_5 C16_51 C17_51 -6(7) . . . . ?
C18_51 C16_5 C16_51 C17_51 -4(4) . . . . ?
C17_51 C16_5 C16_51 C17_5 9(2) . . . . ?
C15_5 C16_5 C16_51 C17_5 10(5) . . . . ?
C15_51 C16_5 C16_51 C17_5 3(5) . . . . ?
C18_51 C16_5 C16_51 C17_5 6(3) . . . . ?
C15_51 C15_5 C16_51 C16_5 164(2) . . . . ?
C12_5 C15_5 C16_51 C16_5 6(4) . . . . ?
C12_51 C15_5 C16_51 C16_5 21(5) . . . . ?
C17_51 C15_5 C16_51 C16_5 0.0(19) . . . . ?
C16_5 C15_5 C16_51 C15_51 -164(2) . . . . ?
C12_5 C15_5 C16_51 C15_51 -158(5) . . . . ?
C12_51 C15_5 C16_51 C15_51 -143(7) . . . . ?
C17_51 C15_5 C16_51 C15_51 -164(3) . . . . ?
C15_51 C15_5 C16_51 C17_51 164(3) . . . . ?
C16_5 C15_5 C16_51 C17_51 0.0(19) . . . . ?
C12_5 C15_5 C16_51 C17_51 6.4(19) . . . . ?
C12_51 C15_5 C16_51 C17_51 21(4) . . . . ?
C15_51 C15_5 C16_51 C17_5 161(3) . . . . ?
C16_5 C15_5 C16_51 C17_5 -2.8(16) . . . . ?
C12_5 C15_5 C16_51 C17_5 4(2) . . . . ?
C12_51 C15_5 C16_51 C17_5 18(4) . . . . ?
C17_51 C15_5 C16_51 C17_5 -2.8(7) . . . . ?
C15_5 C15_51 C16_51 C16_5 -20(3) . . . . ?
C12_51 C15_51 C16_51 C16_5 -2(2) . . . . ?
C12_5 C15_51 C16_51 C16_5 -7(2) . . . . ?
C12_51 C15_51 C16_51 C15_5 18(3) . . . . ?
C12_5 C15_51 C16_51 C15_5 13(3) . . . . ?
C16_5 C15_51 C16_51 C15_5 20(3) . . . . ?
C15_5 C15_51 C16_51 C17_51 -18(3) . . . . ?
C12_51 C15_51 C16_51 C17_51 0.0 . . . . ?
C12_5 C15_51 C16_51 C17_51 -4.6(11) . . . . ?
C16_5 C15_51 C16_51 C17_51 2(2) . . . . ?
C15_5 C15_51 C16_51 C17_5 -21(4) . . . . ?
C12_51 C15_51 C16_51 C17_5 -3.1(7) . . . . ?
C12_5 C15_51 C16_51 C17_5 -7.7(13) . . . . ?
C16_5 C15_51 C16_51 C17_5 -1.0(17) . . . . ?
C18_51 C17_5 C17_51 C16_5 147(9) . . . . ?
C18_5 C17_5 C17_51 C16_5 147(9) . . . . ?
C19_51 C17_5 C17_51 C16_5 161(7) . . . . ?
C16_51 C17_5 C17_51 C16_5 54(10) . . . . ?
C18_5 C17_5 C17_51 C18_51 -0.3(9) . . . . ?
C16_5 C17_5 C17_51 C18_51 -147(9) . . . . ?
C19_51 C17_5 C17_51 C18_51 13.5(19) . . . . ?
C16_51 C17_5 C17_51 C18_51 -94(11) . . . . ?
C18_51 C17_5 C17_51 C18_5 0.3(9) . . . . ?
C16_5 C17_5 C17_51 C18_5 -147(9) . . . . ?
C19_51 C17_5 C17_51 C18_5 14(2) . . . . ?
C16_51 C17_5 C17_51 C18_5 -94(11) . . . . ?
C18_51 C17_5 C17_51 C15_5 15(5) . . . . ?
C18_5 C17_5 C17_51 C15_5 15(5) . . . . ?
C16_5 C17_5 C17_51 C15_5 -132(13) . . . . ?
C19_51 C17_5 C17_51 C15_5 29(7) . . . . ?
C16_51 C17_5 C17_51 C15_5 -79(11) . . . . ?
C16_51 C16_5 C17_51 C17_5 -146(7) . . . . ?
C15_5 C16_5 C17_51 C17_5 -147(9) . . . . ?
C15_51 C16_5 C17_51 C17_5 -143(9) . . . . ?
C18_51 C16_5 C17_51 C17_5 -140(11) . . . . ?
C15_5 C16_5 C17_51 C16_51 0(4) . . . . ?
C17_5 C16_5 C17_51 C16_51 146(7) . . . . ?
C15_51 C16_5 C17_51 C16_51 4(4) . . . . ?
C18_51 C16_5 C17_51 C16_51 6(6) . . . . ?
C16_51 C16_5 C17_51 C18_51 -6(6) . . . . ?
C15_5 C16_5 C17_51 C18_51 -6(2) . . . . ?
C17_5 C16_5 C17_51 C18_51 140(11) . . . . ?
C15_51 C16_5 C17_51 C18_51 -2(2) . . . . ?
C16_51 C16_5 C17_51 C18_5 -10(7) . . . . ?
C15_5 C16_5 C17_51 C18_5 -11(3) . . . . ?
C17_5 C16_5 C17_51 C18_5 136(12) . . . . ?
C15_51 C16_5 C17_51 C18_5 -7(4) . . . . ?
C18_51 C16_5 C17_51 C18_5 -4.4(19) . . . . ?
C16_51 C16_5 C17_51 C15_5 0(4) . . . . ?
C17_5 C16_5 C17_51 C15_5 147(9) . . . . ?
C15_51 C16_5 C17_51 C15_5 3.9(8) . . . . ?
C18_51 C16_5 C17_51 C15_5 6(2) . . . . ?
C15_5 C16_51 C17_51 C16_5 180(100) . . . . ?
C15_51 C16_51 C17_51 C16_5 -175(5) . . . . ?
C17_5 C16_51 C17_51 C16_5 -86(12) . . . . ?
C16_5 C16_51 C17_51 C18_51 175(5) . . . . ?
C15_5 C16_51 C17_51 C18_51 -5.3(11) . . . . ?
C15_51 C16_51 C17_51 C18_51 0.0 . . . . ?
C17_5 C16_51 C17_51 C18_51 89(11) . . . . ?
C16_5 C16_51 C17_51 C18_5 172(6) . . . . ?
C15_5 C16_51 C17_51 C18_5 -8.3(16) . . . . ?
C15_51 C16_51 C17_51 C18_5 -3.0(13) . . . . ?
C17_5 C16_51 C17_51 C18_5 86(11) . . . . ?
C16_5 C16_51 C17_51 C15_5 -180(100) . . . . ?
C15_51 C16_51 C17_51 C15_5 5.3(10) . . . . ?
C17_5 C16_51 C17_51 C15_5 94(11) . . . . ?
C19_51 C18_5 C17_51 C17_5 -20(3) . . . . ?
C11_5 C18_5 C17_51 C17_5 174.9(16) . . . . ?
C19_5 C18_5 C17_51 C17_5 -12(3) . . . . ?
C11_51 C18_5 C17_51 C17_5 172.8(18) . . . . ?
C19_51 C18_5 C17_51 C16_5 175(2) . . . . ?
C17_5 C18_5 C17_51 C16_5 -165(5) . . . . ?
C11_5 C18_5 C17_51 C16_5 10(3) . . . . ?
C19_5 C18_5 C17_51 C16_5 -178(2) . . . . ?
C11_51 C18_5 C17_51 C16_5 8(4) . . . . ?
C19_51 C18_5 C17_51 C16_51 171.5(15) . . . . ?
C17_5 C18_5 C17_51 C16_51 -168(3) . . . . ?
C11_5 C18_5 C17_51 C16_51 6.7(13) . . . . ?
C19_5 C18_5 C17_51 C16_51 179.3(7) . . . . ?
C11_51 C18_5 C17_51 C16_51 5(2) . . . . ?
C19_51 C18_5 C17_51 C18_51 158(6) . . . . ?
C17_5 C18_5 C17_51 C18_51 179(100) . . . . ?
C11_5 C18_5 C17_51 C18_51 -6(5) . . . . ?
C19_5 C18_5 C17_51 C18_51 166(5) . . . . ?
C11_51 C18_5 C17_51 C18_51 -9(4) . . . . ?
C19_51 C18_5 C17_51 C15_5 167.3(16) . . . . ?
C17_5 C18_5 C17_51 C15_5 -172(2) . . . . ?
C11_5 C18_5 C17_51 C15_5 2.5(8) . . . . ?
C19_5 C18_5 C17_51 C15_5 175.1(7) . . . . ?
C11_51 C18_5 C17_51 C15_5 0.4(15) . . . . ?
C15_51 C15_5 C17_51 C17_5 70(13) . . . . ?
C16_51 C15_5 C17_51 C17_5 162(4) . . . . ?
C16_5 C15_5 C17_51 C17_5 162(6) . . . . ?
C12_5 C15_5 C17_51 C17_5 -14(4) . . . . ?
C12_51 C15_5 C17_51 C17_5 -9(5) . . . . ?
C15_51 C15_5 C17_51 C16_5 -93(11) . . . . ?
C16_51 C15_5 C17_51 C16_5 0.0(19) . . . . ?
C12_5 C15_5 C17_51 C16_5 -176.2(12) . . . . ?
C12_51 C15_5 C17_51 C16_5 -171.0(16) . . . . ?
C15_51 C15_5 C17_51 C16_51 -93(11) . . . . ?
C16_5 C15_5 C17_51 C16_51 0.0(19) . . . . ?
C12_5 C15_5 C17_51 C16_51 -176.1(12) . . . . ?
C12_51 C15_5 C17_51 C16_51 -171.0(18) . . . . ?
C15_51 C15_5 C17_51 C18_51 83(11) . . . . ?
C16_51 C15_5 C17_51 C18_51 175.4(9) . . . . ?
C16_5 C15_5 C17_51 C18_51 175.5(15) . . . . ?
C12_5 C15_5 C17_51 C18_51 -0.7(7) . . . . ?
C12_51 C15_5 C17_51 C18_51 4.5(9) . . . . ?
C15_51 C15_5 C17_51 C18_5 81(11) . . . . ?
C16_51 C15_5 C17_51 C18_5 173.6(12) . . . . ?
C16_5 C15_5 C17_51 C18_5 174(2) . . . . ?
C12_5 C15_5 C17_51 C18_5 -2.5(8) . . . . ?
C12_51 C15_5 C17_51 C18_5 2.7(15) . . . . ?
C17_51 C17_5 C18_51 C11_5 -15(7) . . . . ?
C18_5 C17_5 C18_51 C11_5 164(9) . . . . ?
C16_5 C17_5 C18_51 C11_5 -10(6) . . . . ?
C19_51 C17_5 C18_51 C11_5 176(6) . . . . ?
C16_51 C17_5 C18_51 C11_5 -9(6) . . . . ?
C18_5 C17_5 C18_51 C17_51 179(100) . . . . ?
C16_5 C17_5 C18_51 C17_51 5.1(16) . . . . ?
C19_51 C17_5 C18_51 C17_51 -168.6(17) . . . . ?
C16_51 C17_5 C18_51 C17_51 6.2(15) . . . . ?
C17_51 C17_5 C18_51 C11_51 -16(4) . . . . ?
C18_5 C17_5 C18_51 C11_51 164(5) . . . . ?
C16_5 C17_5 C18_51 C11_51 -10(2) . . . . ?
C19_51 C17_5 C18_51 C11_51 176(3) . . . . ?
C16_51 C17_5 C18_51 C11_51 -9(2) . . . . ?
C17_51 C17_5 C18_51 C19_51 168.6(17) . . . . ?
C18_5 C17_5 C18_51 C19_51 -12(3) . . . . ?
C16_5 C17_5 C18_51 C19_51 173.7(9) . . . . ?
C16_51 C17_5 C18_51 C19_51 174.8(10) . . . . ?
C17_51 C17_5 C18_51 C19_5 173.5(13) . . . . ?
C18_5 C17_5 C18_51 C19_5 -7(3) . . . . ?
C16_5 C17_5 C18_51 C19_5 178.6(6) . . . . ?
C19_51 C17_5 C18_51 C19_5 4.9(10) . . . . ?
C16_51 C17_5 C18_51 C19_5 179.7(8) . . . . ?
C17_51 C17_5 C18_51 C16_5 -5.1(16) . . . . ?
C18_5 C17_5 C18_51 C16_5 174(3) . . . . ?
C19_51 C17_5 C18_51 C16_5 -173.7(9) . . . . ?
C16_51 C17_5 C18_51 C16_5 1.1(5) . . . . ?
C12_5 C11_5 C18_51 C17_5 10(6) . . . . ?
C18_5 C11_5 C18_51 C17_5 -164(9) . . . . ?
N1_3 C11_5 C18_51 C17_5 -168(4) . . . . ?
C12_51 C11_5 C18_51 C17_5 6(6) . . . . ?
C12_5 C11_5 C18_51 C17_51 2(2) . . . . ?
C18_5 C11_5 C18_51 C17_51 -173(5) . . . . ?
N1_3 C11_5 C18_51 C17_51 -176.6(5) . . . . ?
C12_51 C11_5 C18_51 C17_51 -3(3) . . . . ?
C12_5 C11_5 C18_51 C11_51 11(7) . . . . ?
C18_5 C11_5 C18_51 C11_51 -164(4) . . . . ?
N1_3 C11_5 C18_51 C11_51 -168(9) . . . . ?
C12_51 C11_5 C18_51 C11_51 6(6) . . . . ?
C12_5 C11_5 C18_51 C19_51 -173.9(11) . . . . ?
C18_5 C11_5 C18_51 C19_51 12(3) . . . . ?
N1_3 C11_5 C18_51 C19_51 8(3) . . . . ?
C12_51 C11_5 C18_51 C19_51 -178.6(12) . . . . ?
C12_5 C11_5 C18_51 C19_5 -178.6(6) . . . . ?
C18_5 C11_5 C18_51 C19_5 7(3) . . . . ?
N1_3 C11_5 C18_51 C19_5 3(3) . . . . ?
C12_51 C11_5 C18_51 C19_5 176.7(9) . . . . ?
C12_5 C11_5 C18_51 C16_5 2.7(15) . . . . ?
C18_5 C11_5 C18_51 C16_5 -172(5) . . . . ?
N1_3 C11_5 C18_51 C16_5 -175.4(8) . . . . ?
C12_51 C11_5 C18_51 C16_5 -2(2) . . . . ?
C16_5 C17_51 C18_51 C17_5 -168(4) . . . . ?
C16_51 C17_51 C18_51 C17_5 -170(2) . . . . ?
C18_5 C17_51 C18_51 C17_5 -1(3) . . . . ?
C15_5 C17_51 C18_51 C17_5 -172(3) . . . . ?
C17_5 C17_51 C18_51 C11_5 172(4) . . . . ?
C16_5 C17_51 C18_51 C11_5 4(3) . . . . ?
C16_51 C17_51 C18_51 C11_5 2.0(19) . . . . ?
C18_5 C17_51 C18_51 C11_5 171(7) . . . . ?
C15_5 C17_51 C18_51 C11_5 -0.6(18) . . . . ?
C17_5 C17_51 C18_51 C11_51 170(2) . . . . ?
C16_5 C17_51 C18_51 C11_51 1.6(16) . . . . ?
C16_51 C17_51 C18_51 C11_51 0.0 . . . . ?
C18_5 C17_51 C18_51 C11_51 169(5) . . . . ?
C15_5 C17_51 C18_51 C11_51 -2.6(5) . . . . ?
C17_5 C17_51 C18_51 C19_51 -13(2) . . . . ?
C16_5 C17_51 C18_51 C19_51 179(2) . . . . ?
C16_51 C17_51 C18_51 C19_51 177.2(15) . . . . ?
C18_5 C17_51 C18_51 C19_51 -14(4) . . . . ?
C15_5 C17_51 C18_51 C19_51 174.5(15) . . . . ?
C17_5 C17_51 C18_51 C19_5 -7.9(17) . . . . ?
C16_5 C17_51 C18_51 C19_5 -176(2) . . . . ?
C16_51 C17_51 C18_51 C19_5 -177.7(14) . . . . ?
C18_5 C17_51 C18_51 C19_5 -9(4) . . . . ?
C15_5 C17_51 C18_51 C19_5 179.7(14) . . . . ?
C17_5 C17_51 C18_51 C16_5 168(4) . . . . ?
C16_51 C17_51 C18_51 C16_5 -1.6(16) . . . . ?
C18_5 C17_51 C18_51 C16_5 167(5) . . . . ?
C15_5 C17_51 C18_51 C16_5 -4.2(14) . . . . ?
C12_5 C11_51 C18_51 C17_5 14(2) . . . . ?
C12_51 C11_51 C18_51 C17_5 7.7(18) . . . . ?
N1_3 C11_51 C18_51 C17_5 -172(3) . . . . ?
C18_5 C11_51 C18_51 C17_5 -163(5) . . . . ?
C12_5 C11_51 C18_51 C11_5 -166(9) . . . . ?
C12_51 C11_51 C18_51 C11_5 -172(7) . . . . ?
N1_3 C11_51 C18_51 C11_5 9(6) . . . . ?
C18_5 C11_51 C18_51 C11_5 17(5) . . . . ?
C12_5 C11_51 C18_51 C17_51 6.0(14) . . . . ?
C12_51 C11_51 C18_51 C17_51 0.0 . . . . ?
N1_3 C11_51 C18_51 C17_51 -179.3(16) . . . . ?
C18_5 C11_51 C18_51 C17_51 -171(4) . . . . ?
C12_5 C11_51 C18_51 C19_51 -171(2) . . . . ?
C12_51 C11_51 C18_51 C19_51 -177.1(15) . . . . ?
N1_3 C11_51 C18_51 C19_51 3.6(15) . . . . ?
C18_5 C11_51 C18_51 C19_51 12(3) . . . . ?
C12_5 C11_51 C18_51 C19_5 -176(2) . . . . ?
C12_51 C11_51 C18_51 C19_5 178.0(12) . . . . ?
N1_3 C11_51 C18_51 C19_5 -1.3(11) . . . . ?
C18_5 C11_51 C18_51 C19_5 7(3) . . . . ?
C12_5 C11_51 C18_51 C16_5 6.5(15) . . . . ?
C12_51 C11_51 C18_51 C16_5 0.5(5) . . . . ?
N1_3 C11_51 C18_51 C16_5 -178.8(15) . . . . ?
C18_5 C11_51 C18_51 C16_5 -170(4) . . . . ?
C13_5 C14_5 C13_51 C12_51 33(8) . . . . ?
C13_5 C14_5 C13_51 C14_51 167(8) . . . . ?
C13_5 C14_5 C13_51 C12_5 34(8) . . . . ?
C13_5 C12_51 C13_51 C14_5 -136(11) . . . . ?
C11_51 C12_51 C13_51 C14_5 132.1(18) . . . . ?
C15_51 C12_51 C13_51 C14_5 -50(2) . . . . ?
C15_5 C12_51 C13_51 C14_5 -56(3) . . . . ?
C11_5 C12_51 C13_51 C14_5 134(2) . . . . ?
C13_5 C12_51 C13_51 C14_51 -148(10) . . . . ?
C11_51 C12_51 C13_51 C14_51 120.9(17) . . . . ?
C15_51 C12_51 C13_51 C14_51 -61(2) . . . . ?
C15_5 C12_51 C13_51 C14_51 -67(3) . . . . ?
C11_5 C12_51 C13_51 C14_51 122(2) . . . . ?
C13_5 C12_51 C13_51 C12_5 52(13) . . . . ?
C11_51 C12_51 C13_51 C12_5 -40(8) . . . . ?
C15_51 C12_51 C13_51 C12_5 138(9) . . . . ?
C15_5 C12_51 C13_51 C12_5 132(10) . . . . ?
C11_5 C12_51 C13_51 C12_5 -38(7) . . . . ?
C11_51 C12_5 C13_51 C14_5 123(3) . . . . ?
C11_5 C12_5 C13_51 C14_5 125.8(18) . . . . ?
C15_5 C12_5 C13_51 C14_5 -47(2) . . . . ?
C15_51 C12_5 C13_51 C14_5 -45(2) . . . . ?
C13_5 C12_5 C13_51 C14_5 -130(12) . . . . ?
C11_51 C12_5 C13_51 C12_51 131(10) . . . . ?
C11_5 C12_5 C13_51 C12_51 134(9) . . . . ?
C15_5 C12_5 C13_51 C12_51 -39(9) . . . . ?
C15_51 C12_5 C13_51 C12_51 -36(8) . . . . ?
C13_5 C12_5 C13_51 C12_51 -122(14) . . . . ?
C11_51 C12_5 C13_51 C14_51 111(2) . . . . ?
C11_5 C12_5 C13_51 C14_51 113.7(17) . . . . ?
C15_5 C12_5 C13_51 C14_51 -59(2) . . . . ?
C15_51 C12_5 C13_51 C14_51 -57(2) . . . . ?
C13_5 C12_5 C13_51 C14_51 -142(11) . . . . ?
C14_5 C13_51 C14_51 C13_5 -17(10) . . . . ?
C12_51 C13_51 C14_51 C13_5 33(10) . . . . ?
C12_5 C13_51 C14_51 C13_5 36(10) . . . . ?
C12_51 C13_5 C14_51 C13_51 -139(12) . . . . ?
C14_5 C13_5 C14_51 C13_51 161(12) . . . . ?
C12_5 C13_5 C14_51 C13_51 -137(12) . . . . ?
C20_5 C19_5 C19_51 C18_5 136(6) . . . . ?
C20_51 C19_5 C19_51 C18_5 142(7) . . . . ?
C18_51 C19_5 C19_51 C18_5 2.5(18) . . . . ?
C20_5 C19_5 C19_51 C18_51 134(6) . . . . ?
C18_5 C19_5 C19_51 C18_51 -2.5(18) . . . . ?
C20_51 C19_5 C19_51 C18_51 139(7) . . . . ?
C20_5 C19_5 C19_51 C20_51 -5.5(13) . . . . ?
C18_5 C19_5 C19_51 C20_51 -142(7) . . . . ?
C18_51 C19_5 C19_51 C20_51 -139(7) . . . . ?
C18_5 C19_5 C19_51 C20_5 -136(6) . . . . ?
C20_51 C19_5 C19_51 C20_5 5.5(13) . . . . ?
C18_51 C19_5 C19_51 C20_5 -134(6) . . . . ?
C20_5 C19_5 C19_51 C17_5 -136(9) . . . . ?
C18_5 C19_5 C19_51 C17_5 87(11) . . . . ?
C20_51 C19_5 C19_51 C17_5 -131(10) . . . . ?
C18_51 C19_5 C19_51 C17_5 90(12) . . . . ?
C17_5 C18_5 C19_51 C19_5 148(6) . . . . ?
C11_5 C18_5 C19_51 C19_5 -45(8) . . . . ?
C11_51 C18_5 C19_51 C19_5 -46(9) . . . . ?
C17_51 C18_5 C19_51 C19_5 155(6) . . . . ?
C17_5 C18_5 C19_51 C18_51 -44(9) . . . . ?
C11_5 C18_5 C19_51 C18_51 123(10) . . . . ?
C19_5 C18_5 C19_51 C18_51 168(8) . . . . ?
C11_51 C18_5 C19_51 C18_51 123(12) . . . . ?
C17_51 C18_5 C19_51 C18_51 -37(8) . . . . ?
C17_5 C18_5 C19_51 C20_51 -76.8(17) . . . . ?
C11_5 C18_5 C19_51 C20_51 89.9(17) . . . . ?
C19_5 C18_5 C19_51 C20_51 135(8) . . . . ?
C11_51 C18_5 C19_51 C20_51 90(3) . . . . ?
C17_51 C18_5 C19_51 C20_51 -70(2) . . . . ?
C17_5 C18_5 C19_51 C20_5 -98(2) . . . . ?
C11_5 C18_5 C19_51 C20_5 69(3) . . . . ?
C19_5 C18_5 C19_51 C20_5 114(8) . . . . ?
C11_51 C18_5 C19_51 C20_5 69(3) . . . . ?
C17_51 C18_5 C19_51 C20_5 -91(3) . . . . ?
C11_5 C18_5 C19_51 C17_5 166.8(16) . . . . ?
C19_5 C18_5 C19_51 C17_5 -148(6) . . . . ?
C11_51 C18_5 C19_51 C17_5 167(3) . . . . ?
C17_51 C18_5 C19_51 C17_5 6.8(11) . . . . ?
C17_5 C18_51 C19_51 C19_5 144(7) . . . . ?
C11_5 C18_51 C19_51 C19_5 -34(7) . . . . ?
C17_51 C18_51 C19_51 C19_5 150(7) . . . . ?
C11_51 C18_51 C19_51 C19_5 -33(8) . . . . ?
C16_5 C18_51 C19_51 C19_5 150(7) . . . . ?
C17_5 C18_51 C19_51 C18_5 130(10) . . . . ?
C11_5 C18_51 C19_51 C18_5 -48(9) . . . . ?
C17_51 C18_51 C19_51 C18_5 136(10) . . . . ?
C11_51 C18_51 C19_51 C18_5 -47(10) . . . . ?
C19_5 C18_51 C19_51 C18_5 -14(9) . . . . ?
C16_5 C18_51 C19_51 C18_5 136(10) . . . . ?
C17_5 C18_51 C19_51 C20_51 -80.9(16) . . . . ?
C11_5 C18_51 C19_51 C20_51 100.8(19) . . . . ?
C17_51 C18_51 C19_51 C20_51 -75.3(17) . . . . ?
C11_51 C18_51 C19_51 C20_51 101.8(14) . . . . ?
C19_5 C18_51 C19_51 C20_51 135(8) . . . . ?
C16_5 C18_51 C19_51 C20_51 -75(2) . . . . ?
C17_5 C18_51 C19_51 C20_5 -98.7(19) . . . . ?
C11_5 C18_51 C19_51 C20_5 83(2) . . . . ?
C17_51 C18_51 C19_51 C20_5 -93.1(19) . . . . ?
C11_51 C18_51 C19_51 C20_5 84.1(18) . . . . ?
C19_5 C18_51 C19_51 C20_5 117(8) . . . . ?
C16_5 C18_51 C19_51 C20_5 -93(2) . . . . ?
C11_5 C18_51 C19_51 C17_5 -178(3) . . . . ?
C17_51 C18_51 C19_51 C17_5 5.6(8) . . . . ?
C11_51 C18_51 C19_51 C17_5 -177.2(17) . . . . ?
C19_5 C18_51 C19_51 C17_5 -144(7) . . . . ?
C16_5 C18_51 C19_51 C17_5 6.2(9) . . . . ?
C20_51 C20_5 C19_51 C19_5 -166(3) . . . . ?
C20_51 C20_5 C19_51 C18_5 51(3) . . . . ?
C19_5 C20_5 C19_51 C18_5 -142(5) . . . . ?
C20_51 C20_5 C19_51 C18_51 44(3) . . . . ?
C19_5 C20_5 C19_51 C18_51 -150(4) . . . . ?
C19_5 C20_5 C19_51 C20_51 166(3) . . . . ?
C20_51 C20_5 C19_51 C17_5 -4(3) . . . . ?
C19_5 C20_5 C19_51 C17_5 162(4) . . . . ?
C19_5 C20_5 C20_51 C19_51 -4.5(11) . . . . ?
C19_51 C20_5 C20_51 C19_5 4.5(11) . . . . ?
C19_5 C19_51 C20_51 C20_5 13(3) . . . . ?
C18_5 C19_51 C20_51 C20_5 -141(3) . . . . ?
C18_51 C19_51 C20_51 C20_5 -145(2) . . . . ?
C17_5 C19_51 C20_51 C20_5 177(2) . . . . ?
C18_5 C19_51 C20_51 C19_5 -154(5) . . . . ?
C18_51 C19_51 C20_51 C19_5 -158(4) . . . . ?
C20_5 C19_51 C20_51 C19_5 -13(3) . . . . ?
C17_5 C19_51 C20_51 C19_5 164(4) . . . . ?
C19_51 C19_5 C20_51 C20_5 -166(3) . . . . ?
C18_5 C19_5 C20_51 C20_5 -150.6(19) . . . . ?
C18_51 C19_5 C20_51 C20_5 -151.0(19) . . . . ?
C20_5 C19_5 C20_51 C19_51 166(3) . . . . ?
C18_5 C19_5 C20_51 C19_51 16(3) . . . . ?
C18_51 C19_5 C20_51 C19_51 15(3) . . . . ?
C3_3 N2_3 C21_4 C22_41 -106.3(13) . . . . ?
C21_41 N2_3 C21_4 C22_41 118(19) . . . . ?
C4_3 N2_3 C21_4 C22_41 82.7(13) . . . . ?
C3_3 N2_3 C21_4 C22_4 -88.9(8) . . . . ?
C21_41 N2_3 C21_4 C22_4 135(19) . . . . ?
C4_3 N2_3 C21_4 C22_4 100.2(7) . . . . ?
C3_3 N2_3 C21_4 C28_4 93.1(8) . . . . ?
C21_41 N2_3 C21_4 C28_4 -43(18) . . . . ?
C4_3 N2_3 C21_4 C28_4 -77.8(9) . . . . ?
C3_3 N2_3 C21_4 C28_41 80.6(12) . . . . ?
C21_41 N2_3 C21_4 C28_41 -56(18) . . . . ?
C4_3 N2_3 C21_4 C28_41 -90.3(12) . . . . ?
C22_41 C21_4 C22_4 C23_41 92(2) . . . . ?
C28_4 C21_4 C22_4 C23_41 141.8(10) . . . . ?
C28_41 C21_4 C22_4 C23_41 156.3(15) . . . . ?
N2_3 C21_4 C22_4 C23_41 -36.3(10) . . . . ?
C22_41 C21_4 C22_4 C25_4 -50.2(19) . . . . ?
C28_4 C21_4 C22_4 C25_4 0.0 . . . . ?
C28_41 C21_4 C22_4 C25_4 14.4(11) . . . . ?
N2_3 C21_4 C22_4 C25_4 -178.2(10) . . . . ?
C22_41 C21_4 C22_4 C21_41 36(17) . . . . ?
C28_4 C21_4 C22_4 C21_41 86(18) . . . . ?
C28_41 C21_4 C22_4 C21_41 100(18) . . . . ?
N2_3 C21_4 C22_4 C21_41 -92(18) . . . . ?
C22_41 C21_4 C22_4 C23_4 128(3) . . . . ?
C28_4 C21_4 C22_4 C23_4 178.0(12) . . . . ?
C28_41 C21_4 C22_4 C23_4 -167.5(16) . . . . ?
N2_3 C21_4 C22_4 C23_4 -0.1(12) . . . . ?
C22_41 C21_4 C22_4 C25_41 -39.6(16) . . . . ?
C28_4 C21_4 C22_4 C25_41 10.6(5) . . . . ?
C28_41 C21_4 C22_4 C25_41 25.0(13) . . . . ?
N2_3 C21_4 C22_4 C25_41 -167.6(11) . . . . ?
C23_41 C22_4 C25_4 C25_41 -117.2(19) . . . . ?
C21_4 C22_4 C25_4 C25_41 31.9(14) . . . . ?
C21_41 C22_4 C25_4 C25_41 29.9(17) . . . . ?
C23_4 C22_4 C25_4 C25_41 -146(2) . . . . ?
C23_41 C22_4 C25_4 C22_41 -94(2) . . . . ?
C21_4 C22_4 C25_4 C22_41 55(2) . . . . ?
C21_41 C22_4 C25_4 C22_41 53.4(18) . . . . ?
C23_4 C22_4 C25_4 C22_41 -123(3) . . . . ?
C25_41 C22_4 C25_4 C22_41 23.5(18) . . . . ?
C23_41 C22_4 C25_4 C26_4 -149.1(9) . . . . ?
C21_4 C22_4 C25_4 C26_4 0.0 . . . . ?
C21_41 C22_4 C25_4 C26_4 -2.0(9) . . . . ?
C23_4 C22_4 C25_4 C26_4 -178.3(11) . . . . ?
C25_41 C22_4 C25_4 C26_4 -31.9(15) . . . . ?
C23_41 C22_4 C25_4 C26_41 -149.6(9) . . . . ?
C21_4 C22_4 C25_4 C26_41 -0.6(5) . . . . ?
C21_41 C22_4 C25_4 C26_41 -2.6(12) . . . . ?
C23_4 C22_4 C25_4 C26_41 -178.8(11) . . . . ?
C25_41 C22_4 C25_4 C26_41 -32.5(12) . . . . ?
C25_41 C25_4 C26_4 C26_41 -75(3) . . . . ?
C22_41 C25_4 C26_4 C26_41 -19(3) . . . . ?
C22_4 C25_4 C26_4 C26_41 -3(3) . . . . ?
C22_41 C25_4 C26_4 C25_41 55.9(19) . . . . ?
C22_4 C25_4 C26_4 C25_41 72(2) . . . . ?
C26_41 C25_4 C26_4 C25_41 75(3) . . . . ?
C25_41 C25_4 C26_4 C27_4 -72(2) . . . . ?
C22_41 C25_4 C26_4 C27_4 -15.7(7) . . . . ?
C22_4 C25_4 C26_4 C27_4 0.0 . . . . ?
C26_41 C25_4 C26_4 C27_4 3(3) . . . . ?
C25_41 C25_4 C26_4 C27_41 -82(2) . . . . ?
C22_41 C25_4 C26_4 C27_41 -26.2(10) . . . . ?
C22_4 C25_4 C26_4 C27_41 -10.5(7) . . . . ?
C26_41 C25_4 C26_4 C27_41 -7(2) . . . . ?
C26_41 C26_4 C27_4 C27_41 96(6) . . . . ?
C25_41 C26_4 C27_4 C27_41 -99(3) . . . . ?
C25_4 C26_4 C27_4 C27_41 -80(3) . . . . ?
C25_41 C26_4 C27_4 C26_41 165(5) . . . . ?
C25_4 C26_4 C27_4 C26_41 -175(4) . . . . ?
C27_41 C26_4 C27_4 C26_41 -96(6) . . . . ?
C26_41 C26_4 C27_4 C28_4 175(4) . . . . ?
C25_41 C26_4 C27_4 C28_4 -19.6(8) . . . . ?
C25_4 C26_4 C27_4 C28_4 0.0 . . . . ?
C27_41 C26_4 C27_4 C28_4 80(3) . . . . ?
C26_41 C26_4 C27_4 C28_41 164(5) . . . . ?
C25_41 C26_4 C27_4 C28_41 -30.8(13) . . . . ?
C25_4 C26_4 C27_4 C28_41 -11.1(9) . . . . ?
C27_41 C26_4 C27_4 C28_41 68(3) . . . . ?
C26_41 C26_4 C27_4 C25_41 -165(5) . . . . ?
C25_4 C26_4 C27_4 C25_41 19.6(8) . . . . ?
C27_41 C26_4 C27_4 C25_41 99(3) . . . . ?
C26_41 C27_4 C28_4 C27_41 -139(3) . . . . ?
C26_4 C27_4 C28_4 C27_41 -140(2) . . . . ?
C28_41 C27_4 C28_4 C27_41 -28(3) . . . . ?
C25_41 C27_4 C28_4 C27_41 -149(2) . . . . ?
C27_41 C27_4 C28_4 C21_41 142(3) . . . . ?
C26_41 C27_4 C28_4 C21_41 3.7(19) . . . . ?
C26_4 C27_4 C28_4 C21_41 2.2(10) . . . . ?
C28_41 C27_4 C28_4 C21_41 114(4) . . . . ?
C25_41 C27_4 C28_4 C21_41 -6.5(11) . . . . ?
C27_41 C27_4 C28_4 C21_4 140(2) . . . . ?
C26_41 C27_4 C28_4 C21_4 1.5(14) . . . . ?
C26_4 C27_4 C28_4 C21_4 0.0 . . . . ?
C28_41 C27_4 C28_4 C21_4 112(3) . . . . ?
C25_41 C27_4 C28_4 C21_4 -8.7(4) . . . . ?
C27_41 C27_4 C28_4 C29_4 -45.2(18) . . . . ?
C26_41 C27_4 C28_4 C29_4 176.0(19) . . . . ?
C26_4 C27_4 C28_4 C29_4 174.5(11) . . . . ?
C28_41 C27_4 C28_4 C29_4 -73(3) . . . . ?
C25_41 C27_4 C28_4 C29_4 165.9(11) . . . . ?
C27_41 C27_4 C28_4 C29_41 -18.2(17) . . . . ?
C26_41 C27_4 C28_4 C29_41 -156.9(18) . . . . ?
C26_4 C27_4 C28_4 C29_41 -158.4(11) . . . . ?
C28_41 C27_4 C28_4 C29_41 -46(3) . . . . ?
C25_41 C27_4 C28_4 C29_41 -167.1(10) . . . . ?
C22_41 C21_4 C28_4 C27_41 35.4(14) . . . . ?
C22_4 C21_4 C28_4 C27_41 20.8(11) . . . . ?
C28_41 C21_4 C28_4 C27_41 -114(4) . . . . ?
N2_3 C21_4 C28_4 C27_41 -161.3(16) . . . . ?
C22_41 C21_4 C28_4 C21_41 -117(16) . . . . ?
C22_4 C21_4 C28_4 C21_41 -132(16) . . . . ?
C28_41 C21_4 C28_4 C21_41 93(15) . . . . ?
N2_3 C21_4 C28_4 C21_41 46(16) . . . . ?
C22_41 C21_4 C28_4 C27_4 14.6(7) . . . . ?
C22_4 C21_4 C28_4 C27_4 0.0 . . . . ?
C28_41 C21_4 C28_4 C27_4 -135(3) . . . . ?
N2_3 C21_4 C28_4 C27_4 177.9(12) . . . . ?
C22_41 C21_4 C28_4 C29_4 -159.9(14) . . . . ?
C22_4 C21_4 C28_4 C29_4 -174.5(11) . . . . ?
C28_41 C21_4 C28_4 C29_4 50(2) . . . . ?
N2_3 C21_4 C28_4 C29_4 3.4(11) . . . . ?
C22_41 C21_4 C28_4 C29_41 178.2(12) . . . . ?
C22_4 C21_4 C28_4 C29_41 163.6(9) . . . . ?
C28_41 C21_4 C28_4 C29_41 28(2) . . . . ?
N2_3 C21_4 C28_4 C29_41 -18.5(9) . . . . ?
C25_4 C22_4 C23_4 C23_41 76.9(15) . . . . ?
C21_4 C22_4 C23_4 C23_41 -101.3(15) . . . . ?
C21_41 C22_4 C23_4 C23_41 -99.1(18) . . . . ?
C25_41 C22_4 C23_4 C23_41 62.8(18) . . . . ?
C23_41 C22_4 C23_4 C24_41 -136(2) . . . . ?
C25_4 C22_4 C23_4 C24_41 -58.9(18) . . . . ?
C21_4 C22_4 C23_4 C24_41 123.0(15) . . . . ?
C21_41 C22_4 C23_4 C24_41 125.1(17) . . . . ?
C25_41 C22_4 C23_4 C24_41 -73(2) . . . . ?
C23_41 C22_4 C23_4 C24_4 8.1(9) . . . . ?
C25_4 C22_4 C23_4 C24_4 84.9(11) . . . . ?
C21_4 C22_4 C23_4 C24_4 -93.2(11) . . . . ?
C21_41 C22_4 C23_4 C24_4 -91.0(15) . . . . ?
C25_41 C22_4 C23_4 C24_4 70.8(16) . . . . ?
C23_41 C22_4 C23_4 C22_41 -1(3) . . . . ?
C25_4 C22_4 C23_4 C22_41 76(3) . . . . ?
C21_4 C22_4 C23_4 C22_41 -102(3) . . . . ?
C21_41 C22_4 C23_4 C22_41 -100(4) . . . . ?
C25_41 C22_4 C23_4 C22_41 62(3) . . . . ?
C24_41 C23_4 C24_4 C23_41 138(2) . . . . ?
C22_4 C23_4 C24_4 C23_41 -9.8(11) . . . . ?
C22_41 C23_4 C24_4 C23_41 -8.1(11) . . . . ?
C23_41 C23_4 C24_4 C24_41 -138(2) . . . . ?
C22_4 C23_4 C24_4 C24_41 -147.5(19) . . . . ?
C22_41 C23_4 C24_4 C24_41 -145.8(17) . . . . ?
C27_41 C28_4 C29_4 C29_41 110.5(17) . . . . ?
C21_41 C28_4 C29_4 C29_41 -60.6(19) . . . . ?
C27_4 C28_4 C29_4 C29_41 126.8(15) . . . . ?
C21_4 C28_4 C29_4 C29_41 -58.7(16) . . . . ?
C27_41 C28_4 C29_4 C30_4 76.4(14) . . . . ?
C21_41 C28_4 C29_4 C30_4 -94.6(16) . . . . ?
C27_4 C28_4 C29_4 C30_4 92.7(13) . . . . ?
C21_4 C28_4 C29_4 C30_4 -92.7(13) . . . . ?
C29_41 C28_4 C29_4 C30_4 -34.0(12) . . . . ?
C27_41 C28_4 C29_4 C28_41 106(4) . . . . ?
C21_41 C28_4 C29_4 C28_41 -65(3) . . . . ?
C27_4 C28_4 C29_4 C28_41 122(3) . . . . ?
C21_4 C28_4 C29_4 C28_41 -63(3) . . . . ?
C29_41 C28_4 C29_4 C28_41 -5(3) . . . . ?
C27_41 C28_4 C29_4 C30_41 33.7(18) . . . . ?
C21_41 C28_4 C29_4 C30_41 -137.3(15) . . . . ?
C27_4 C28_4 C29_4 C30_41 50.0(17) . . . . ?
C21_4 C28_4 C29_4 C30_41 -135.4(13) . . . . ?
C29_41 C28_4 C29_4 C30_41 -76.8(17) . . . . ?
C28_41 C29_4 C30_4 C29_41 71.5(19) . . . . ?
C30_41 C29_4 C30_4 C29_41 -149(2) . . . . ?
C28_4 C29_4 C30_4 C29_41 78.0(19) . . . . ?
C29_41 C29_4 C30_4 C30_41 149(2) . . . . ?
C28_41 C29_4 C30_4 C30_41 -139.7(11) . . . . ?
C28_4 C29_4 C30_4 C30_41 -133.2(12) . . . . ?
C27_41 C28_4 C21_41 C22_41 31(2) . . . . ?
C27_4 C28_4 C21_41 C22_41 10.5(13) . . . . ?
C21_4 C28_4 C21_41 C22_41 60(16) . . . . ?
C29_4 C28_4 C21_41 C22_41 -162.0(8) . . . . ?
C29_41 C28_4 C21_41 C22_41 175.8(4) . . . . ?
C27_41 C28_4 C21_41 C28_41 -115(4) . . . . ?
C27_4 C28_4 C21_41 C28_41 -136(3) . . . . ?
C21_4 C28_4 C21_41 C28_41 -87(15) . . . . ?
C29_4 C28_4 C21_41 C28_41 51(2) . . . . ?
C29_41 C28_4 C21_41 C28_41 29(2) . . . . ?
C27_41 C28_4 C21_41 N2_3 -158.9(12) . . . . ?
C27_4 C28_4 C21_41 N2_3 -179.6(4) . . . . ?
C21_4 C28_4 C21_41 N2_3 -130(17) . . . . ?
C29_4 C28_4 C21_41 N2_3 8(2) . . . . ?
C29_41 C28_4 C21_41 N2_3 -14.3(16) . . . . ?
C27_41 C28_4 C21_41 C22_4 17(3) . . . . ?
C27_4 C28_4 C21_41 C22_4 -4.1(19) . . . . ?
C21_4 C28_4 C21_41 C22_4 45(15) . . . . ?
C29_4 C28_4 C21_41 C22_4 -176.6(9) . . . . ?
C29_41 C28_4 C21_41 C22_4 161.1(8) . . . . ?
C3_3 N2_3 C21_41 C28_4 88.3(13) . . . . ?
C21_4 N2_3 C21_41 C28_4 133(19) . . . . ?
C4_3 N2_3 C21_41 C28_4 -80.7(13) . . . . ?
C3_3 N2_3 C21_41 C22_41 -103.3(5) . . . . ?
C21_4 N2_3 C21_41 C22_41 -58(18) . . . . ?
C4_3 N2_3 C21_41 C22_41 87.8(5) . . . . ?
C3_3 N2_3 C21_41 C28_41 76.1(5) . . . . ?
C21_4 N2_3 C21_41 C28_41 121(19) . . . . ?
C4_3 N2_3 C21_41 C28_41 -92.9(4) . . . . ?
C3_3 N2_3 C21_41 C22_4 -87.4(9) . . . . ?
C21_4 N2_3 C21_41 C22_4 -42(18) . . . . ?
C4_3 N2_3 C21_41 C22_4 103.7(9) . . . . ?
C23_41 C22_4 C21_41 C28_4 143.8(11) . . . . ?
C25_4 C22_4 C21_41 C28_4 4.0(19) . . . . ?
C21_4 C22_4 C21_41 C28_4 -91(19) . . . . ?
C23_4 C22_4 C21_41 C28_4 179.8(11) . . . . ?
C25_41 C22_4 C21_41 C28_4 14.0(16) . . . . ?
C23_41 C22_4 C21_41 C22_41 91(3) . . . . ?
C25_4 C22_4 C21_41 C22_41 -48.9(16) . . . . ?
C21_4 C22_4 C21_41 C22_41 -144(17) . . . . ?
C23_4 C22_4 C21_41 C22_41 127(3) . . . . ?
C25_41 C22_4 C21_41 C22_41 -39.0(13) . . . . ?
C23_41 C22_4 C21_41 C28_41 158.9(6) . . . . ?
C25_4 C22_4 C21_41 C28_41 19.1(14) . . . . ?
C21_4 C22_4 C21_41 C28_41 -76(18) . . . . ?
C23_4 C22_4 C21_41 C28_41 -165.2(9) . . . . ?
C25_41 C22_4 C21_41 C28_41 29.0(13) . . . . ?
C23_41 C22_4 C21_41 N2_3 -40.0(14) . . . . ?
C25_4 C22_4 C21_41 N2_3 -179.8(4) . . . . ?
C21_4 C22_4 C21_41 N2_3 85(18) . . . . ?
C23_4 C22_4 C21_41 N2_3 -4.1(17) . . . . ?
C25_41 C22_4 C21_41 N2_3 -169.8(5) . . . . ?
C25_41 C25_4 C22_41 C21_4 67(2) . . . . ?
C22_4 C25_4 C22_41 C21_4 -90(3) . . . . ?
C26_4 C25_4 C22_41 C21_4 41.2(15) . . . . ?
C26_41 C25_4 C22_41 C21_4 37.9(14) . . . . ?
C25_41 C25_4 C22_41 C21_41 65(2) . . . . ?
C22_4 C25_4 C22_41 C21_41 -93(2) . . . . ?
C26_4 C25_4 C22_41 C21_41 38.3(11) . . . . ?
C26_41 C25_4 C22_41 C21_41 35.0(11) . . . . ?
C22_4 C25_4 C22_41 C25_41 -157.5(16) . . . . ?
C26_4 C25_4 C22_41 C25_41 -26.3(12) . . . . ?
C26_41 C25_4 C22_41 C25_41 -29.6(10) . . . . ?
C25_41 C25_4 C22_41 C23_41 -137.7(13) . . . . ?
C22_4 C25_4 C22_41 C23_41 65(2) . . . . ?
C26_4 C25_4 C22_41 C23_41 -164.0(5) . . . . ?
C26_41 C25_4 C22_41 C23_41 -167.3(6) . . . . ?
C25_41 C25_4 C22_41 C23_4 -161.6(13) . . . . ?
C22_4 C25_4 C22_41 C23_4 41(2) . . . . ?
C26_4 C25_4 C22_41 C23_4 172.1(6) . . . . ?
C26_41 C25_4 C22_41 C23_4 168.8(6) . . . . ?
C22_4 C21_4 C22_41 C25_4 95(3) . . . . ?
C28_4 C21_4 C22_41 C25_4 -40.9(15) . . . . ?
C28_41 C21_4 C22_41 C25_4 -32(2) . . . . ?
N2_3 C21_4 C22_41 C25_4 155.7(8) . . . . ?
C22_4 C21_4 C22_41 C21_41 -152(16) . . . . ?
C28_4 C21_4 C22_41 C21_41 72(17) . . . . ?
C28_41 C21_4 C22_41 C21_41 81(16) . . . . ?
N2_3 C21_4 C22_41 C21_41 -92(17) . . . . ?
C22_4 C21_4 C22_41 C25_41 121(2) . . . . ?
C28_4 C21_4 C22_41 C25_41 -14.3(11) . . . . ?
C28_41 C21_4 C22_41 C25_41 -5.2(19) . . . . ?
N2_3 C21_4 C22_41 C25_41 -177.8(6) . . . . ?
C22_4 C21_4 C22_41 C23_41 -56.9(16) . . . . ?
C28_4 C21_4 C22_41 C23_41 167.4(5) . . . . ?
C28_41 C21_4 C22_41 C23_41 176.5(9) . . . . ?
N2_3 C21_4 C22_41 C23_41 3.9(18) . . . . ?
C22_4 C21_4 C22_41 C23_4 -34.0(17) . . . . ?
C28_4 C21_4 C22_41 C23_4 -169.8(6) . . . . ?
C28_41 C21_4 C22_41 C23_4 -160.7(11) . . . . ?
N2_3 C21_4 C22_41 C23_4 26.7(16) . . . . ?
C28_4 C21_41 C22_41 C25_4 -35.9(12) . . . . ?
C28_41 C21_41 C22_41 C25_4 -25.9(8) . . . . ?
N2_3 C21_41 C22_41 C25_4 153.5(9) . . . . ?
C22_4 C21_41 C22_41 C25_4 97(2) . . . . ?
C28_4 C21_41 C22_41 C21_4 -105(17) . . . . ?
C28_41 C21_41 C22_41 C21_4 -95(17) . . . . ?
N2_3 C21_41 C22_41 C21_4 84(17) . . . . ?
C22_4 C21_41 C22_41 C21_4 28(15) . . . . ?
C28_4 C21_41 C22_41 C25_41 -10.0(8) . . . . ?
C28_41 C21_41 C22_41 C25_41 0.0 . . . . ?
N2_3 C21_41 C22_41 C25_41 179.4(6) . . . . ?
C22_4 C21_41 C22_41 C25_41 123(2) . . . . ?
C28_4 C21_41 C22_41 C23_41 169.1(10) . . . . ?
C28_41 C21_41 C22_41 C23_41 179.1(6) . . . . ?
N2_3 C21_41 C22_41 C23_41 -1.5(6) . . . . ?
C22_4 C21_41 C22_41 C23_41 -58.2(19) . . . . ?
C28_4 C21_41 C22_41 C23_4 -167.5(11) . . . . ?
C28_41 C21_41 C22_41 C23_4 -157.5(6) . . . . ?
N2_3 C21_41 C22_41 C23_4 21.9(7) . . . . ?
C22_4 C21_41 C22_41 C23_4 -34.8(19) . . . . ?
C23_41 C23_4 C22_41 C25_4 95.0(15) . . . . ?
C24_41 C23_4 C22_41 C25_4 -34.6(19) . . . . ?
C24_4 C23_4 C22_41 C25_4 102.5(10) . . . . ?
C22_4 C23_4 C22_41 C25_4 -86(3) . . . . ?
C23_41 C23_4 C22_41 C21_4 -120.6(16) . . . . ?
C24_41 C23_4 C22_41 C21_4 109.7(19) . . . . ?
C24_4 C23_4 C22_41 C21_4 -113.1(11) . . . . ?
C22_4 C23_4 C22_41 C21_4 59(3) . . . . ?
C23_41 C23_4 C22_41 C21_41 -118.5(13) . . . . ?
C24_41 C23_4 C22_41 C21_41 111.8(17) . . . . ?
C24_4 C23_4 C22_41 C21_41 -111.0(7) . . . . ?
C22_4 C23_4 C22_41 C21_41 61(3) . . . . ?
C23_41 C23_4 C22_41 C25_41 85.6(15) . . . . ?
C24_41 C23_4 C22_41 C25_41 -44(2) . . . . ?
C24_4 C23_4 C22_41 C25_41 93.1(9) . . . . ?
C22_4 C23_4 C22_41 C25_41 -95(3) . . . . ?
C24_41 C23_4 C22_41 C23_41 -130(3) . . . . ?
C24_4 C23_4 C22_41 C23_41 7.5(10) . . . . ?
C22_4 C23_4 C22_41 C23_41 179(100) . . . . ?
C22_41 C25_4 C25_41 C26_4 -128.4(15) . . . . ?
C22_4 C25_4 C25_41 C26_4 -121.2(16) . . . . ?
C26_41 C25_4 C25_41 C26_4 -19.4(10) . . . . ?
C22_41 C25_4 C25_41 C26_41 -109.0(15) . . . . ?
C22_4 C25_4 C25_41 C26_41 -101.9(18) . . . . ?
C26_4 C25_4 C25_41 C26_41 19.4(10) . . . . ?
C22_4 C25_4 C25_41 C22_41 7.1(6) . . . . ?
C26_4 C25_4 C25_41 C22_41 128.4(15) . . . . ?
C26_41 C25_4 C25_41 C22_41 109.0(15) . . . . ?
C22_41 C25_4 C25_41 C22_4 -7.1(6) . . . . ?
C26_4 C25_4 C25_41 C22_4 121.2(16) . . . . ?
C26_41 C25_4 C25_41 C22_4 101.9(18) . . . . ?
C22_41 C25_4 C25_41 C27_4 -73(2) . . . . ?
C22_4 C25_4 C25_41 C27_4 -66(2) . . . . ?
C26_4 C25_4 C25_41 C27_4 55.2(19) . . . . ?
C26_41 C25_4 C25_41 C27_4 35.8(12) . . . . ?
C26_41 C26_4 C25_41 C25_4 125(3) . . . . ?
C27_4 C26_4 C25_41 C25_4 117.2(18) . . . . ?
C27_41 C26_4 C25_41 C25_4 107(2) . . . . ?
C27_4 C26_4 C25_41 C26_41 -8(2) . . . . ?
C25_4 C26_4 C25_41 C26_41 -125(3) . . . . ?
C27_41 C26_4 C25_41 C26_41 -18(2) . . . . ?
C26_41 C26_4 C25_41 C22_41 33(4) . . . . ?
C27_4 C26_4 C25_41 C22_41 24.4(15) . . . . ?
C25_4 C26_4 C25_41 C22_41 -93(2) . . . . ?
C27_41 C26_4 C25_41 C22_41 14.2(18) . . . . ?
C26_41 C26_4 C25_41 C22_4 51(4) . . . . ?
C27_4 C26_4 C25_41 C22_4 43.0(17) . . . . ?
C25_4 C26_4 C25_41 C22_4 -74(2) . . . . ?
C27_41 C26_4 C25_41 C22_4 32.8(19) . . . . ?
C26_41 C26_4 C25_41 C27_4 8(2) . . . . ?
C25_4 C26_4 C25_41 C27_4 -117.2(18) . . . . ?
C27_41 C26_4 C25_41 C27_4 -10.2(6) . . . . ?
C21_4 C22_41 C25_41 C25_4 -128.6(19) . . . . ?
C21_41 C22_41 C25_41 C25_4 -131.2(17) . . . . ?
C23_41 C22_41 C25_41 C25_4 49.7(16) . . . . ?
C23_4 C22_41 C25_41 C25_4 22.4(16) . . . . ?
C25_4 C22_41 C25_41 C26_4 121(3) . . . . ?
C21_4 C22_41 C25_41 C26_4 -7.4(18) . . . . ?
C21_41 C22_41 C25_41 C26_4 -10.0(13) . . . . ?
C23_41 C22_41 C25_41 C26_4 170.9(13) . . . . ?
C23_4 C22_41 C25_41 C26_4 143.6(14) . . . . ?
C25_4 C22_41 C25_41 C26_41 131.2(17) . . . . ?
C21_4 C22_41 C25_41 C26_41 2.6(10) . . . . ?
C21_41 C22_41 C25_41 C26_41 0.0 . . . . ?
C23_41 C22_41 C25_41 C26_41 -179.1(6) . . . . ?
C23_4 C22_41 C25_41 C26_41 153.6(7) . . . . ?
C25_4 C22_41 C25_41 C22_4 26(2) . . . . ?
C21_4 C22_41 C25_41 C22_4 -103(3) . . . . ?
C21_41 C22_41 C25_41 C22_4 -105(3) . . . . ?
C23_41 C22_41 C25_41 C22_4 76(2) . . . . ?
C23_4 C22_41 C25_41 C22_4 48(2) . . . . ?
C25_4 C22_41 C25_41 C27_4 137.0(18) . . . . ?
C21_4 C22_41 C25_41 C27_4 8.3(10) . . . . ?
C21_41 C22_41 C25_41 C27_4 5.7(5) . . . . ?
C23_41 C22_41 C25_41 C27_4 -173.4(7) . . . . ?
C23_4 C22_41 C25_41 C27_4 159.3(8) . . . . ?
C23_41 C22_4 C25_41 C25_4 69(2) . . . . ?
C21_4 C22_4 C25_41 C25_4 -152.0(12) . . . . ?
C21_41 C22_4 C25_41 C25_4 -153.8(15) . . . . ?
C23_4 C22_4 C25_41 C25_4 41(2) . . . . ?
C23_41 C22_4 C25_41 C26_4 -179.2(12) . . . . ?
C25_4 C22_4 C25_41 C26_4 112(3) . . . . ?
C21_4 C22_4 C25_41 C26_4 -40.2(17) . . . . ?
C21_41 C22_4 C25_41 C26_4 -41.9(19) . . . . ?
C23_4 C22_4 C25_41 C26_4 153.0(15) . . . . ?
C23_41 C22_4 C25_41 C26_41 -164.2(6) . . . . ?
C25_4 C22_4 C25_41 C26_41 126.8(19) . . . . ?
C21_4 C22_4 C25_41 C26_41 -25.2(9) . . . . ?
C21_41 C22_4 C25_41 C26_41 -26.9(12) . . . . ?
C23_4 C22_4 C25_41 C26_41 168.0(10) . . . . ?
C23_41 C22_4 C25_41 C22_41 -82(2) . . . . ?
C25_4 C22_4 C25_41 C22_41 -151(2) . . . . ?
C21_4 C22_4 C25_41 C22_41 57(2) . . . . ?
C21_41 C22_4 C25_41 C22_41 56(2) . . . . ?
C23_4 C22_4 C25_41 C22_41 -109(3) . . . . ?
C23_41 C22_4 C25_41 C27_4 -152.2(9) . . . . ?
C25_4 C22_4 C25_41 C27_4 138.8(18) . . . . ?
C21_4 C22_4 C25_41 C27_4 -13.2(7) . . . . ?
C21_41 C22_4 C25_41 C27_4 -15.0(11) . . . . ?
C23_4 C22_4 C25_41 C27_4 179.9(12) . . . . ?
C25_41 C26_4 C26_41 C27_4 -20(6) . . . . ?
C25_4 C26_4 C26_41 C27_4 7(6) . . . . ?
C27_41 C26_4 C26_41 C27_4 22.1(18) . . . . ?
C25_41 C26_4 C26_41 C27_41 -42(5) . . . . ?
C27_4 C26_4 C26_41 C27_41 -22.1(17) . . . . ?
C25_4 C26_4 C26_41 C27_41 -15(5) . . . . ?
C27_4 C26_4 C26_41 C25_41 20(6) . . . . ?
C25_4 C26_4 C26_41 C25_41 26.3(11) . . . . ?
C27_41 C26_4 C26_41 C25_41 42(5) . . . . ?
C25_41 C26_4 C26_41 C25_4 -26.3(11) . . . . ?
C27_4 C26_4 C26_41 C25_4 -7(6) . . . . ?
C27_41 C26_4 C26_41 C25_4 15(5) . . . . ?
C27_41 C27_4 C26_41 C26_4 -104(5) . . . . ?
C28_4 C27_4 C26_41 C26_4 -6(5) . . . . ?
C28_41 C27_4 C26_41 C26_4 -19(6) . . . . ?
C25_41 C27_4 C26_41 C26_4 10(4) . . . . ?
C28_4 C27_4 C26_41 C27_41 98(4) . . . . ?
C26_4 C27_4 C26_41 C27_41 104(5) . . . . ?
C28_41 C27_4 C26_41 C27_41 85(4) . . . . ?
C25_41 C27_4 C26_41 C27_41 114(3) . . . . ?
C27_41 C27_4 C26_41 C25_41 -114(3) . . . . ?
C28_4 C27_4 C26_41 C25_41 -16.0(18) . . . . ?
C26_4 C27_4 C26_41 C25_41 -10(4) . . . . ?
C28_41 C27_4 C26_41 C25_41 -30(2) . . . . ?
C27_41 C27_4 C26_41 C25_4 -101(3) . . . . ?
C28_4 C27_4 C26_41 C25_4 -2(2) . . . . ?
C26_4 C27_4 C26_41 C25_4 3(3) . . . . ?
C28_41 C27_4 C26_41 C25_4 -16(3) . . . . ?
C25_41 C27_4 C26_41 C25_4 13.8(6) . . . . ?
C25_4 C25_41 C26_41 C26_4 -68(3) . . . . ?
C22_41 C25_41 C26_41 C26_4 -154(3) . . . . ?
C22_4 C25_41 C26_41 C26_4 -138(3) . . . . ?
C27_4 C25_41 C26_41 C26_4 -167(4) . . . . ?
C25_4 C25_41 C26_41 C27_4 99(2) . . . . ?
C26_4 C25_41 C26_41 C27_4 167(4) . . . . ?
C22_41 C25_41 C26_41 C27_4 13.7(11) . . . . ?
C22_4 C25_41 C26_41 C27_4 29.0(14) . . . . ?
C25_4 C25_41 C26_41 C27_41 86(2) . . . . ?
C26_4 C25_41 C26_41 C27_41 154(3) . . . . ?
C22_41 C25_41 C26_41 C27_41 0.0 . . . . ?
C22_4 C25_41 C26_41 C27_41 15.3(7) . . . . ?
C27_4 C25_41 C26_41 C27_41 -13.7(11) . . . . ?
C26_4 C25_41 C26_41 C25_4 68(3) . . . . ?
C22_41 C25_41 C26_41 C25_4 -86(2) . . . . ?
C22_4 C25_41 C26_41 C25_4 -70.4(17) . . . . ?
C27_4 C25_41 C26_41 C25_4 -99(2) . . . . ?
C25_41 C25_4 C26_41 C26_4 89(4) . . . . ?
C22_41 C25_4 C26_41 C26_4 162(3) . . . . ?
C22_4 C25_4 C26_41 C26_4 177(3) . . . . ?
C25_41 C25_4 C26_41 C27_4 -87(2) . . . . ?
C22_41 C25_4 C26_41 C27_4 -13.5(16) . . . . ?
C22_4 C25_4 C26_41 C27_4 1.7(16) . . . . ?
C26_4 C25_4 C26_41 C27_4 -176(4) . . . . ?
C25_41 C25_4 C26_41 C27_41 -101.2(18) . . . . ?
C22_41 C25_4 C26_41 C27_41 -28.0(10) . . . . ?
C22_4 C25_4 C26_41 C27_41 -12.8(9) . . . . ?
C26_4 C25_4 C26_41 C27_41 170(3) . . . . ?
C22_41 C25_4 C26_41 C25_41 73(2) . . . . ?
C22_4 C25_4 C26_41 C25_41 88(2) . . . . ?
C26_4 C25_4 C26_41 C25_41 -89(4) . . . . ?
C26_41 C27_4 C27_41 C28_4 124(3) . . . . ?
C26_4 C27_4 C27_41 C28_4 100(3) . . . . ?
C28_41 C27_4 C27_41 C28_4 6.0(6) . . . . ?
C25_41 C27_4 C27_41 C28_4 55(4) . . . . ?
C28_4 C27_4 C27_41 C26_41 -124(3) . . . . ?
C26_4 C27_4 C27_41 C26_41 -23.8(17) . . . . ?
C28_41 C27_4 C27_41 C26_41 -118(3) . . . . ?
C25_41 C27_4 C27_41 C26_41 -69(3) . . . . ?
C26_41 C27_4 C27_41 C28_41 118(3) . . . . ?
C28_4 C27_4 C27_41 C28_41 -6.0(6) . . . . ?
C26_4 C27_4 C27_41 C28_41 94(3) . . . . ?
C25_41 C27_4 C27_41 C28_41 49(4) . . . . ?
C26_41 C27_4 C27_41 C26_4 23.8(17) . . . . ?
C28_4 C27_4 C27_41 C26_4 -100(3) . . . . ?
C28_41 C27_4 C27_41 C26_4 -94(3) . . . . ?
C25_41 C27_4 C27_41 C26_4 -44.9(19) . . . . ?
C21_41 C28_4 C27_41 C27_4 -51(3) . . . . ?
C21_4 C28_4 C27_41 C27_4 -53(3) . . . . ?
C29_4 C28_4 C27_41 C27_4 140.8(15) . . . . ?
C29_41 C28_4 C27_41 C27_4 165.7(13) . . . . ?
C21_41 C28_4 C27_41 C26_41 -32(2) . . . . ?
C27_4 C28_4 C27_41 C26_41 19.4(14) . . . . ?
C21_4 C28_4 C27_41 C26_41 -33.3(15) . . . . ?
C29_4 C28_4 C27_41 C26_41 160.2(6) . . . . ?
C29_41 C28_4 C27_41 C26_41 -174.9(5) . . . . ?
C21_41 C28_4 C27_41 C28_41 107(4) . . . . ?
C27_4 C28_4 C27_41 C28_41 157.7(19) . . . . ?
C21_4 C28_4 C27_41 C28_41 105(4) . . . . ?
C29_4 C28_4 C27_41 C28_41 -61(2) . . . . ?
C29_41 C28_4 C27_41 C28_41 -37(2) . . . . ?
C21_41 C28_4 C27_41 C26_4 -26(2) . . . . ?
C27_4 C28_4 C27_41 C26_4 24.9(13) . . . . ?
C21_4 C28_4 C27_41 C26_4 -27.8(15) . . . . ?
C29_4 C28_4 C27_41 C26_4 165.7(8) . . . . ?
C29_41 C28_4 C27_41 C26_4 -169.4(7) . . . . ?
C26_4 C26_41 C27_41 C27_4 94(5) . . . . ?
C25_41 C26_41 C27_41 C27_4 72(3) . . . . ?
C25_4 C26_41 C27_41 C27_4 86(4) . . . . ?
C26_4 C26_41 C27_41 C28_4 33(3) . . . . ?
C27_4 C26_41 C27_41 C28_4 -61(3) . . . . ?
C25_41 C26_41 C27_41 C28_4 11.5(9) . . . . ?
C25_4 C26_41 C27_41 C28_4 25.6(12) . . . . ?
C26_4 C26_41 C27_41 C28_41 22(3) . . . . ?
C27_4 C26_41 C27_41 C28_41 -72(3) . . . . ?
C25_41 C26_41 C27_41 C28_41 0.0 . . . . ?
C25_4 C26_41 C27_41 C28_41 14.2(6) . . . . ?
C27_4 C26_41 C27_41 C26_4 -94(5) . . . . ?
C25_41 C26_41 C27_41 C26_4 -22(3) . . . . ?
C25_4 C26_41 C27_41 C26_4 -8(3) . . . . ?
C26_41 C26_4 C27_41 C27_4 -64(5) . . . . ?
C25_41 C26_4 C27_41 C27_4 85(3) . . . . ?
C25_4 C26_4 C27_41 C27_4 106(3) . . . . ?
C26_41 C26_4 C27_41 C28_4 -148(3) . . . . ?
C25_41 C26_4 C27_41 C28_4 0.9(15) . . . . ?
C27_4 C26_4 C27_41 C28_4 -84(3) . . . . ?
C25_4 C26_4 C27_41 C28_4 21.6(13) . . . . ?
C25_41 C26_4 C27_41 C26_41 149(4) . . . . ?
C27_4 C26_4 C27_41 C26_41 64(5) . . . . ?
C25_4 C26_4 C27_41 C26_41 170(3) . . . . ?
C26_41 C26_4 C27_41 C28_41 -160(3) . . . . ?
C25_41 C26_4 C27_41 C28_41 -10.9(14) . . . . ?
C27_4 C26_4 C27_41 C28_41 -96(3) . . . . ?
C25_4 C26_4 C27_41 C28_41 9.9(9) . . . . ?
C27_4 C27_41 C28_41 C21_41 -22.7(17) . . . . ?
C28_4 C27_41 C28_41 C21_41 -47(3) . . . . ?
C26_41 C27_41 C28_41 C21_41 0.0 . . . . ?
C26_4 C27_41 C28_41 C21_41 3.9(5) . . . . ?
C27_4 C27_41 C28_41 C21_4 -25.2(18) . . . . ?
C28_4 C27_41 C28_41 C21_4 -49(2) . . . . ?
C26_41 C27_41 C28_41 C21_4 -2.5(9) . . . . ?
C26_4 C27_41 C28_41 C21_4 1.4(12) . . . . ?
C27_4 C27_41 C28_41 C29_4 127(2) . . . . ?
C28_4 C27_41 C28_41 C29_4 103(3) . . . . ?
C26_41 C27_41 C28_41 C29_4 149.4(8) . . . . ?
C26_4 C27_41 C28_41 C29_4 153.3(9) . . . . ?
C27_4 C27_41 C28_41 C29_41 154(2) . . . . ?
C28_4 C27_41 C28_41 C29_41 130(3) . . . . ?
C26_41 C27_41 C28_41 C29_41 176.4(7) . . . . ?
C26_4 C27_41 C28_41 C29_41 -179.7(8) . . . . ?
C28_4 C27_41 C28_41 C27_4 -24(2) . . . . ?
C26_41 C27_41 C28_41 C27_4 22.7(17) . . . . ?
C26_4 C27_41 C28_41 C27_4 26.6(15) . . . . ?
C28_4 C21_41 C28_41 C27_41 37(3) . . . . ?
C22_41 C21_41 C28_41 C27_41 0.0 . . . . ?
N2_3 C21_41 C28_41 C27_41 -179.4(5) . . . . ?
C22_4 C21_41 C28_41 C27_41 -18.9(8) . . . . ?
C28_4 C21_41 C28_41 C21_4 99(13) . . . . ?
C22_41 C21_41 C28_41 C21_4 62(13) . . . . ?
N2_3 C21_41 C28_41 C21_4 -118(13) . . . . ?
C22_4 C21_41 C28_41 C21_4 43(12) . . . . ?
C28_4 C21_41 C28_41 C29_4 -103(3) . . . . ?
C22_41 C21_41 C28_41 C29_4 -140.8(9) . . . . ?
N2_3 C21_41 C28_41 C29_4 39.7(9) . . . . ?
C22_4 C21_41 C28_41 C29_4 -159.8(12) . . . . ?
C28_4 C21_41 C28_41 C29_41 -139(3) . . . . ?
C22_41 C21_41 C28_41 C29_41 -176.3(7) . . . . ?
N2_3 C21_41 C28_41 C29_41 4.3(6) . . . . ?
C22_4 C21_41 C28_41 C29_41 164.8(11) . . . . ?
C28_4 C21_41 C28_41 C27_4 31(2) . . . . ?
C22_41 C21_41 C28_41 C27_4 -6.9(6) . . . . ?
N2_3 C21_41 C28_41 C27_4 173.7(8) . . . . ?
C22_4 C21_41 C28_41 C27_4 -25.9(11) . . . . ?
C22_41 C21_4 C28_41 C27_41 5.1(19) . . . . ?
C22_4 C21_4 C28_41 C27_41 -14.1(16) . . . . ?
C28_4 C21_4 C28_41 C27_41 39(2) . . . . ?
N2_3 C21_4 C28_41 C27_41 178.5(4) . . . . ?
C22_41 C21_4 C28_41 C21_41 -114(14) . . . . ?
C22_4 C21_4 C28_41 C21_41 -134(14) . . . . ?
C28_4 C21_4 C28_41 C21_41 -80(13) . . . . ?
N2_3 C21_4 C28_41 C21_41 59(12) . . . . ?
C22_41 C21_4 C28_41 C29_4 -137.7(11) . . . . ?
C22_4 C21_4 C28_41 C29_4 -156.9(9) . . . . ?
C28_4 C21_4 C28_41 C29_4 -104(3) . . . . ?
N2_3 C21_4 C28_41 C29_4 35.6(18) . . . . ?
C22_41 C21_4 C28_41 C29_41 -173.7(8) . . . . ?
C22_4 C21_4 C28_41 C29_41 167.1(6) . . . . ?
C28_4 C21_4 C28_41 C29_41 -140(3) . . . . ?
N2_3 C21_4 C28_41 C29_41 -0.3(17) . . . . ?
C22_41 C21_4 C28_41 C27_4 -2.5(18) . . . . ?
C22_4 C21_4 C28_41 C27_4 -21.7(16) . . . . ?
C28_4 C21_4 C28_41 C27_4 32(2) . . . . ?
N2_3 C21_4 C28_41 C27_4 170.8(7) . . . . ?
C29_41 C29_4 C28_41 C27_41 127.7(13) . . . . ?
C30_4 C29_4 C28_41 C27_41 94.5(10) . . . . ?
C30_41 C29_4 C28_41 C27_41 60.3(13) . . . . ?
C28_4 C29_4 C28_41 C27_41 -57(3) . . . . ?
C29_41 C29_4 C28_41 C21_41 -86.4(14) . . . . ?
C30_4 C29_4 C28_41 C21_41 -119.6(9) . . . . ?
C30_41 C29_4 C28_41 C21_41 -153.8(9) . . . . ?
C28_4 C29_4 C28_41 C21_41 89(3) . . . . ?
C29_41 C29_4 C28_41 C21_4 -85.1(17) . . . . ?
C30_4 C29_4 C28_41 C21_4 -118.3(13) . . . . ?
C30_41 C29_4 C28_41 C21_4 -152.6(13) . . . . ?
C28_4 C29_4 C28_41 C21_4 90(4) . . . . ?
C30_4 C29_4 C28_41 C29_41 -33.2(11) . . . . ?
C30_41 C29_4 C28_41 C29_41 -67.5(14) . . . . ?
C28_4 C29_4 C28_41 C29_41 175(3) . . . . ?
C29_41 C29_4 C28_41 C27_4 143.0(13) . . . . ?
C30_4 C29_4 C28_41 C27_4 109.8(12) . . . . ?
C30_41 C29_4 C28_41 C27_4 75.6(15) . . . . ?
C28_4 C29_4 C28_41 C27_4 -42(3) . . . . ?
C26_41 C27_4 C28_41 C27_41 -132(4) . . . . ?
C28_4 C27_4 C28_41 C27_41 149(3) . . . . ?
C26_4 C27_4 C28_41 C27_41 -138(2) . . . . ?
C25_41 C27_4 C28_41 C27_41 -151(2) . . . . ?
C27_41 C27_4 C28_41 C21_41 159.9(15) . . . . ?
C26_41 C27_4 C28_41 C21_41 27(2) . . . . ?
C28_4 C27_4 C28_41 C21_41 -52(3) . . . . ?
C26_4 C27_4 C28_41 C21_41 22.1(10) . . . . ?
C25_41 C27_4 C28_41 C21_41 8.6(7) . . . . ?
C27_41 C27_4 C28_41 C21_4 157.5(16) . . . . ?
C26_41 C27_4 C28_41 C21_4 25(3) . . . . ?
C28_4 C27_4 C28_41 C21_4 -54(3) . . . . ?
C26_4 C27_4 C28_41 C21_4 19.7(15) . . . . ?
C25_41 C27_4 C28_41 C21_4 6.3(12) . . . . ?
C27_41 C27_4 C28_41 C29_4 -58(2) . . . . ?
C26_41 C27_4 C28_41 C29_4 169.4(18) . . . . ?
C28_4 C27_4 C28_41 C29_4 91(3) . . . . ?
C26_4 C27_4 C28_41 C29_4 164.1(8) . . . . ?
C25_41 C27_4 C28_41 C29_4 150.7(8) . . . . ?
C27_41 C27_4 C28_41 C29_41 -33(3) . . . . ?
C26_41 C27_4 C28_41 C29_41 -165.5(15) . . . . ?
C28_4 C27_4 C28_41 C29_41 116(4) . . . . ?
C26_4 C27_4 C28_41 C29_41 -170.8(7) . . . . ?
C25_41 C27_4 C28_41 C29_41 175.7(8) . . . . ?
C24_41 C23_4 C23_41 C24_4 -77(3) . . . . ?
C22_4 C23_4 C23_41 C24_4 170.1(11) . . . . ?
C22_41 C23_4 C23_41 C24_4 170.3(13) . . . . ?
C24_41 C23_4 C23_41 C22_4 113(3) . . . . ?
C24_4 C23_4 C23_41 C22_4 -170.1(11) . . . . ?
C22_41 C23_4 C23_41 C22_4 0.1(7) . . . . ?
C24_41 C23_4 C23_41 C22_41 113(3) . . . . ?
C24_4 C23_4 C23_41 C22_41 -170.3(13) . . . . ?
C22_4 C23_4 C23_41 C22_41 -0.1(7) . . . . ?
C24_4 C23_4 C23_41 C24_41 77(3) . . . . ?
C22_4 C23_4 C23_41 C24_41 -113(3) . . . . ?
C22_41 C23_4 C23_41 C24_41 -113(3) . . . . ?
C24_41 C24_4 C23_41 C23_4 21.2(13) . . . . ?
C23_4 C24_4 C23_41 C22_4 129(5) . . . . ?
C24_41 C24_4 C23_41 C22_4 150(5) . . . . ?
C23_4 C24_4 C23_41 C22_41 158(3) . . . . ?
C24_41 C24_4 C23_41 C22_41 180(100) . . . . ?
C23_4 C24_4 C23_41 C24_41 -21.2(13) . . . . ?
C25_4 C22_4 C23_41 C23_4 -112.9(14) . . . . ?
C21_4 C22_4 C23_41 C23_4 100.6(14) . . . . ?
C21_41 C22_4 C23_41 C23_4 102.4(16) . . . . ?
C25_41 C22_4 C23_41 C23_4 -132.0(14) . . . . ?
C25_4 C22_4 C23_41 C24_4 117(4) . . . . ?
C21_4 C22_4 C23_41 C24_4 -30(5) . . . . ?
C21_41 C22_4 C23_41 C24_4 -28(5) . . . . ?
C23_4 C22_4 C23_41 C24_4 -130(5) . . . . ?
C25_41 C22_4 C23_41 C24_4 98(5) . . . . ?
C25_4 C22_4 C23_41 C22_41 67(2) . . . . ?
C21_4 C22_4 C23_41 C22_41 -80(2) . . . . ?
C21_41 C22_4 C23_41 C22_41 -78(3) . . . . ?
C23_4 C22_4 C23_41 C22_41 180(100) . . . . ?
C25_41 C22_4 C23_41 C22_41 47.5(17) . . . . ?
C25_4 C22_4 C23_41 C24_41 -93.0(6) . . . . ?
C21_4 C22_4 C23_41 C24_41 120.5(7) . . . . ?
C21_41 C22_4 C23_41 C24_41 122.3(10) . . . . ?
C23_4 C22_4 C23_41 C24_41 19.9(12) . . . . ?
C25_41 C22_4 C23_41 C24_41 -112.1(8) . . . . ?
C25_4 C22_41 C23_41 C23_4 -90.4(15) . . . . ?
C21_4 C22_41 C23_41 C23_4 68.7(17) . . . . ?
C21_41 C22_41 C23_41 C23_4 71.3(14) . . . . ?
C25_41 C22_41 C23_41 C23_4 -109.6(14) . . . . ?
C25_4 C22_41 C23_41 C24_4 111.3(19) . . . . ?
C21_4 C22_41 C23_41 C24_4 -90(2) . . . . ?
C21_41 C22_41 C23_41 C24_4 -87.0(19) . . . . ?
C25_41 C22_41 C23_41 C24_4 92.1(19) . . . . ?
C23_4 C22_41 C23_41 C24_4 -158(3) . . . . ?
C25_4 C22_41 C23_41 C22_4 -91(3) . . . . ?
C21_4 C22_41 C23_41 C22_4 68(2) . . . . ?
C21_41 C22_41 C23_41 C22_4 71(2) . . . . ?
C25_41 C22_41 C23_41 C22_4 -110(2) . . . . ?
C23_4 C22_41 C23_41 C22_4 0(3) . . . . ?
C25_4 C22_41 C23_41 C24_41 -69.2(8) . . . . ?
C21_4 C22_41 C23_41 C24_41 89.9(11) . . . . ?
C21_41 C22_41 C23_41 C24_41 92.5(6) . . . . ?
C25_41 C22_41 C23_41 C24_41 -88.4(6) . . . . ?
C23_4 C22_41 C23_41 C24_41 21.2(12) . . . . ?
C24_4 C23_4 C24_41 C23_41 -53(3) . . . . ?
C22_4 C23_4 C24_41 C23_41 91(3) . . . . ?
C22_41 C23_4 C24_41 C23_41 80(3) . . . . ?
C23_41 C23_4 C24_41 C24_4 53(3) . . . . ?
C22_4 C23_4 C24_41 C24_4 144(2) . . . . ?
C22_41 C23_4 C24_41 C24_4 133(2) . . . . ?
C24_4 C23_41 C24_41 C23_4 107(3) . . . . ?
C22_4 C23_41 C24_41 C23_4 -67(3) . . . . ?
C22_41 C23_41 C24_41 C23_4 -73(3) . . . . ?
C23_4 C23_41 C24_41 C24_4 -107(3) . . . . ?
C22_4 C23_41 C24_41 C24_4 -173.7(10) . . . . ?
C22_41 C23_41 C24_41 C24_4 -180(100) . . . . ?
C28_41 C29_4 C29_41 C30_4 -106.5(18) . . . . ?
C30_41 C29_4 C29_41 C30_4 22.3(18) . . . . ?
C28_4 C29_4 C29_41 C30_4 -107.6(18) . . . . ?
C30_4 C29_4 C29_41 C30_41 -22.3(18) . . . . ?
C28_41 C29_4 C29_41 C30_41 -128.8(8) . . . . ?
C28_4 C29_4 C29_41 C30_41 -129.9(10) . . . . ?
C30_4 C29_4 C29_41 C28_41 106.5(18) . . . . ?
C30_41 C29_4 C29_41 C28_41 128.8(8) . . . . ?
C28_4 C29_4 C29_41 C28_41 -1.1(7) . . . . ?
C30_4 C29_4 C29_41 C28_4 107.6(18) . . . . ?
C28_41 C29_4 C29_41 C28_4 1.1(7) . . . . ?
C30_41 C29_4 C29_41 C28_4 129.9(10) . . . . ?
C30_41 C30_4 C29_41 C29_4 -29(2) . . . . ?
C29_4 C30_4 C29_41 C30_41 29(2) . . . . ?
C30_41 C30_4 C29_41 C28_41 -106.1(13) . . . . ?
C29_4 C30_4 C29_41 C28_41 -76.7(17) . . . . ?
C30_41 C30_4 C29_41 C28_4 -98.0(15) . . . . ?
C29_4 C30_4 C29_41 C28_4 -68.6(15) . . . . ?
C27_41 C28_41 C29_41 C29_4 -62.2(15) . . . . ?
C21_41 C28_41 C29_41 C29_4 114.1(14) . . . . ?
C21_4 C28_41 C29_41 C29_4 116.6(18) . . . . ?
C27_4 C28_41 C29_41 C29_4 -51.3(18) . . . . ?
C27_41 C28_41 C29_41 C30_4 47.9(17) . . . . ?
C21_41 C28_41 C29_41 C30_4 -135.8(15) . . . . ?
C21_4 C28_41 C29_41 C30_4 -133.3(17) . . . . ?
C29_4 C28_41 C29_41 C30_4 110(2) . . . . ?
C27_4 C28_41 C29_41 C30_4 59(2) . . . . ?
C27_41 C28_41 C29_41 C30_41 -5.2(10) . . . . ?
C21_41 C28_41 C29_41 C30_41 171.1(6) . . . . ?
C21_4 C28_41 C29_41 C30_41 173.6(11) . . . . ?
C29_4 C28_41 C29_41 C30_41 57.0(13) . . . . ?
C27_4 C28_41 C29_41 C30_41 5.7(15) . . . . ?
C27_41 C28_41 C29_41 C28_4 -69(4) . . . . ?
C21_41 C28_41 C29_41 C28_4 107(5) . . . . ?
C21_4 C28_41 C29_41 C28_4 110(5) . . . . ?
C29_4 C28_41 C29_41 C28_4 -7(5) . . . . ?
C27_4 C28_41 C29_41 C28_4 -58(4) . . . . ?
C27_41 C28_4 C29_41 C29_4 -76.8(18) . . . . ?
C21_41 C28_4 C29_41 C29_4 127.6(18) . . . . ?
C27_4 C28_4 C29_41 C29_4 -69.4(18) . . . . ?
C21_4 C28_4 C29_41 C29_4 129.9(15) . . . . ?
C27_41 C28_4 C29_41 C30_4 29(2) . . . . ?
C21_41 C28_4 C29_41 C30_4 -126.2(18) . . . . ?
C27_4 C28_4 C29_41 C30_4 37(2) . . . . ?
C21_4 C28_4 C29_41 C30_4 -123.9(17) . . . . ?
C29_4 C28_4 C29_41 C30_4 106(2) . . . . ?
C27_41 C28_4 C29_41 C30_41 -23.6(14) . . . . ?
C21_41 C28_4 C29_41 C30_41 -179.3(9) . . . . ?
C27_4 C28_4 C29_41 C30_41 -16.2(12) . . . . ?
C21_4 C28_4 C29_41 C30_41 -177.0(7) . . . . ?
C29_4 C28_4 C29_41 C30_41 53.1(14) . . . . ?
C27_41 C28_4 C29_41 C28_41 96(5) . . . . ?
C21_41 C28_4 C29_41 C28_41 -60(4) . . . . ?
C27_4 C28_4 C29_41 C28_41 103(5) . . . . ?
C21_4 C28_4 C29_41 C28_41 -57(4) . . . . ?
C29_4 C28_4 C29_41 C28_41 173(5) . . . . ?
C29_41 C30_4 C30_41 C29_4 14.7(11) . . . . ?
C29_4 C30_4 C30_41 C29_41 -14.7(11) . . . . ?
C29_41 C29_4 C30_41 C30_4 -17.7(14) . . . . ?
C28_41 C29_4 C30_41 C30_4 51.9(14) . . . . ?
C28_4 C29_4 C30_41 C30_4 67.2(16) . . . . ?
C30_4 C29_4 C30_41 C29_41 17.7(14) . . . . ?
C28_41 C29_4 C30_41 C29_41 69.6(14) . . . . ?
C28_4 C29_4 C30_41 C29_41 84.9(16) . . . . ?
C29_4 C29_41 C30_41 C30_4 153(2) . . . . ?
C28_41 C29_41 C30_41 C30_4 97.9(17) . . . . ?
C28_4 C29_41 C30_41 C30_4 105.9(18) . . . . ?
C30_4 C29_41 C30_41 C29_4 -153(2) . . . . ?
C28_41 C29_41 C30_41 C29_4 -54.6(12) . . . . ?
C28_4 C29_41 C30_41 C29_4 -46.7(12) . . . . ?
C6_3 N3_3 C31_3 C38_3 -93.3(4) . . . . ?
C7_3 N3_3 C31_3 C38_3 89.3(4) . . . . ?
C6_3 N3_3 C31_3 C32_3 89.4(4) . . . . ?
C7_3 N3_3 C31_3 C32_3 -88.1(4) . . . . ?
C38_3 C31_3 C32_3 C35_3 -1.3(6) . . . . ?
N3_3 C31_3 C32_3 C35_3 175.9(3) . . . . ?
C38_3 C31_3 C32_3 C33_61 161.4(7) . . . . ?
N3_3 C31_3 C32_3 C33_61 -21.3(8) . . . . ?
C38_3 C31_3 C32_3 C33_6 -173.0(5) . . . . ?
N3_3 C31_3 C32_3 C33_6 4.2(6) . . . . ?
C31_3 C32_3 C35_3 C36_3 0.4(6) . . . . ?
C33_61 C32_3 C35_3 C36_3 -165.9(6) . . . . ?
C33_6 C32_3 C35_3 C36_3 170.6(6) . . . . ?
C32_3 C35_3 C36_3 C37_3 0.6(6) . . . . ?
C35_3 C36_3 C37_3 C38_3 -0.8(5) . . . . ?
C32_3 C31_3 C38_3 C37_3 1.2(5) . . . . ?
N3_3 C31_3 C38_3 C37_3 -176.0(3) . . . . ?
C32_3 C31_3 C38_3 C39_7 172.8(7) . . . . ?
N3_3 C31_3 C38_3 C39_7 -4.4(7) . . . . ?
C32_3 C31_3 C38_3 C39_71 -165.1(9) . . . . ?
N3_3 C31_3 C38_3 C39_71 17.7(10) . . . . ?
C36_3 C37_3 C38_3 C31_3 -0.1(5) . . . . ?
C36_3 C37_3 C38_3 C39_7 -172.5(6) . . . . ?
C36_3 C37_3 C38_3 C39_71 164.8(9) . . . . ?
C35_3 C32_3 C33_6 C33_61 53.8(15) . . . . ?
C31_3 C32_3 C33_6 C33_61 -135.7(12) . . . . ?
C35_3 C32_3 C33_6 C34_61 -22.6(16) . . . . ?
C31_3 C32_3 C33_6 C34_61 147.9(13) . . . . ?
C33_61 C32_3 C33_6 C34_61 -76.4(17) . . . . ?
C35_3 C32_3 C33_6 C34_6 -15.7(15) . . . . ?
C31_3 C32_3 C33_6 C34_6 154.8(10) . . . . ?
C33_61 C32_3 C33_6 C34_6 -69.5(15) . . . . ?
C34_61 C33_6 C34_6 C33_61 -143(7) . . . . ?
C32_3 C33_6 C34_6 C33_61 62.0(12) . . . . ?
C34_61 C33_6 C33_61 C34_6 8.4(14) . . . . ?
C32_3 C33_6 C33_61 C34_6 -115.5(8) . . . . ?
C34_61 C33_6 C33_61 C32_3 123.9(10) . . . . ?
C34_6 C33_6 C33_61 C32_3 115.5(8) . . . . ?
C34_6 C33_6 C33_61 C34_61 -8.4(14) . . . . ?
C32_3 C33_6 C33_61 C34_61 -123.9(10) . . . . ?
C33_6 C34_6 C33_61 C32_3 -75.4(15) . . . . ?
C33_6 C34_6 C33_61 C34_61 34(7) . . . . ?
C35_3 C32_3 C33_61 C33_6 -138.1(12) . . . . ?
C31_3 C32_3 C33_61 C33_6 58.2(15) . . . . ?
C35_3 C32_3 C33_61 C34_6 -71.2(11) . . . . ?
C31_3 C32_3 C33_61 C34_6 125.0(9) . . . . ?
C33_6 C32_3 C33_61 C34_6 66.9(15) . . . . ?
C35_3 C32_3 C33_61 C34_61 -84.9(12) . . . . ?
C31_3 C32_3 C33_61 C34_61 111.3(12) . . . . ?
C33_6 C32_3 C33_61 C34_61 53.1(12) . . . . ?
C34_6 C33_6 C34_61 C33_61 36(7) . . . . ?
C32_3 C33_6 C34_61 C33_61 64.2(14) . . . . ?
C34_6 C33_61 C34_61 C33_6 -143(7) . . . . ?
C32_3 C33_61 C34_61 C33_6 -66.4(14) . . . . ?
C31_3 C38_3 C39_7 C39_71 69(4) . . . . ?
C37_3 C38_3 C39_7 C39_71 -120(4) . . . . ?
C31_3 C38_3 C39_7 C40_71 152.9(11) . . . . ?
C37_3 C38_3 C39_7 C40_71 -35.4(14) . . . . ?
C39_71 C38_3 C39_7 C40_71 84(4) . . . . ?
C31_3 C38_3 C39_7 C40_7 120.5(9) . . . . ?
C37_3 C38_3 C39_7 C40_7 -67.8(11) . . . . ?
C39_71 C38_3 C39_7 C40_7 52(4) . . . . ?
C39_71 C39_7 C40_7 C40_71 -178(5) . . . . ?
C38_3 C39_7 C40_7 C40_71 110.4(17) . . . . ?
C40_71 C39_7 C40_7 C39_71 178(5) . . . . ?
C38_3 C39_7 C40_7 C39_71 -72(4) . . . . ?
C40_71 C39_7 C39_71 C40_7 -1(2) . . . . ?
C38_3 C39_7 C39_71 C40_7 118.3(18) . . . . ?
C38_3 C39_7 C39_71 C40_71 119.4(9) . . . . ?
C40_7 C39_7 C39_71 C40_71 1(2) . . . . ?
C40_71 C39_7 C39_71 C38_3 -119.4(9) . . . . ?
C40_7 C39_7 C39_71 C38_3 -118.3(18) . . . . ?
C40_71 C40_7 C39_71 C39_7 2(4) . . . . ?
C39_7 C40_7 C39_71 C40_71 -2(4) . . . . ?
C40_71 C40_7 C39_71 C38_3 76(2) . . . . ?
C39_7 C40_7 C39_71 C38_3 74(4) . . . . ?
C31_3 C38_3 C39_71 C39_7 -123(4) . . . . ?
C37_3 C38_3 C39_71 C39_7 72(4) . . . . ?
C31_3 C38_3 C39_71 C40_7 144.3(15) . . . . ?
C37_3 C38_3 C39_71 C40_7 -21(2) . . . . ?
C39_7 C38_3 C39_71 C40_7 -93(4) . . . . ?
C31_3 C38_3 C39_71 C40_71 175.3(12) . . . . ?
C37_3 C38_3 C39_71 C40_71 10(2) . . . . ?
C39_7 C38_3 C39_71 C40_71 -62(3) . . . . ?
C39_71 C40_7 C40_71 C39_7 -0.8(17) . . . . ?
C39_7 C40_7 C40_71 C39_71 0.8(17) . . . . ?
C39_71 C39_7 C40_71 C40_7 2(4) . . . . ?
C38_3 C39_7 C40_71 C40_7 -83.9(17) . . . . ?
C38_3 C39_7 C40_71 C39_71 -86(4) . . . . ?
C40_7 C39_7 C40_71 C39_71 -2(4) . . . . ?
C39_7 C39_71 C40_71 C40_7 -178(4) . . . . ?
C38_3 C39_71 C40_71 C40_7 -117(2) . . . . ?
C40_7 C39_71 C40_71 C39_7 178(4) . . . . ?
C38_3 C39_71 C40_71 C39_7 61(3) . . . . ?
C6_3 N4_3 C41_3 C48_3 104.6(4) . . . . ?
C8_3 N4_3 C41_3 C48_3 -83.3(4) . . . . ?
C6_3 N4_3 C41_3 C42_3 -78.5(4) . . . . ?
C8_3 N4_3 C41_3 C42_3 93.6(4) . . . . ?
C48_3 C41_3 C42_3 C45_3 -0.6(5) . . . . ?
N4_3 C41_3 C42_3 C45_3 -177.2(3) . . . . ?
C48_3 C41_3 C42_3 C43_3 -179.8(3) . . . . ?
N4_3 C41_3 C42_3 C43_3 3.5(5) . . . . ?
C45_3 C42_3 C43_3 C44_3 15.1(6) . . . . ?
C41_3 C42_3 C43_3 C44_3 -165.7(4) . . . . ?
C41_3 C42_3 C45_3 C46_3 -0.2(6) . . . . ?
C43_3 C42_3 C45_3 C46_3 179.1(4) . . . . ?
C42_3 C45_3 C46_3 C47_3 0.1(7) . . . . ?
C45_3 C46_3 C47_3 C48_3 0.6(7) . . . . ?
C42_3 C41_3 C48_3 C47_3 1.3(5) . . . . ?
N4_3 C41_3 C48_3 C47_3 177.9(3) . . . . ?
C42_3 C41_3 C48_3 C49_3 -179.1(3) . . . . ?
N4_3 C41_3 C48_3 C49_3 -2.5(5) . . . . ?
C46_3 C47_3 C48_3 C41_3 -1.3(6) . . . . ?
C46_3 C47_3 C48_3 C49_3 179.1(4) . . . . ?
C41_3 C48_3 C49_3 C50_81 108.9(16) . . . . ?
C47_3 C48_3 C49_3 C50_81 -71.5(16) . . . . ?
C41_3 C48_3 C49_3 C50_8 -152.1(4) . . . . ?
C47_3 C48_3 C49_3 C50_8 27.5(6) . . . . ?
C48_3 C49_3 C50_8 C50_81 -116.7(13) . . . . ?
C48_3 C49_3 C50_81 C50_8 117.5(8) . . . . ?
C11_5 N1_3 B1_3 C9_3 109.4(5) . . . . ?
C5_3 N1_3 B1_3 C9_3 -86.6(3) . . . . ?
C11_51 N1_3 B1_3 C9_3 122.3(8) . . . . ?
C11_5 N1_3 B1_3 C3_3 -135.7(4) . . . . ?
C5_3 N1_3 B1_3 C3_3 28.3(4) . . . . ?
C11_51 N1_3 B1_3 C3_3 -122.8(8) . . . . ?
C11_5 N1_3 B1_3 C1_3 -20.1(6) . . . . ?
C5_3 N1_3 B1_3 C1_3 143.9(3) . . . . ?
C11_51 N1_3 B1_3 C1_3 -7.2(9) . . . . ?
N2_3 C3_3 B1_3 N1_3 -40.1(4) . . . . ?
C2_3 C3_3 B1_3 N1_3 141.5(3) . . . . ?
N2_3 C3_3 B1_3 C9_3 80.2(3) . . . . ?
C2_3 C3_3 B1_3 C9_3 -98.2(3) . . . . ?
N2_3 C3_3 B1_3 C1_3 -167.2(3) . . . . ?
C2_3 C3_3 B1_3 C1_3 14.5(3) . . . . ?
B2_3 C1_3 B1_3 N1_3 -134.5(3) . . . . ?
B2_3 C1_3 B1_3 C9_3 94.1(3) . . . . ?
B2_3 C1_3 B1_3 C3_3 -15.6(3) . . . . ?
C3_3 C2_3 B2_3 C1_3 -5.8(4) . . . . ?
C3_3 C2_3 B2_3 C6_3 174.5(3) . . . . ?
B1_3 C1_3 B2_3 C2_3 14.3(3) . . . . ?
B1_3 C1_3 B2_3 C6_3 -166.0(3) . . . . ?
N3_3 C6_3 B2_3 C2_3 124.7(4) . . . . ?
N4_3 C6_3 B2_3 C2_3 -52.4(5) . . . . ?
N3_3 C6_3 B2_3 C1_3 -54.9(5) . . . . ?
N4_3 C6_3 B2_3 C1_3 127.9(4) . . . . ?

_refine_diff_density_max         0.447
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.049

