# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_250421_ht92
_database_code_depnum_ccdc_archive 'CCDC 2545133'
loop_
_audit_author_name
_audit_author_address
QuBN
;Shenzhen University of Information Technology
China
;
_audit_update_record             
;
2026-04-10 deposited with the CCDC.	2026-05-11 downloaded from the CCDC.
;
_audit_creation_date             2025-04-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7217)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C90 H68 B4 N6, 3[CHCl3], 0.5[CH3OH]'
_chemical_formula_sum            'C93.50 H73 B4 Cl9 N6 O0.50'
_chemical_formula_weight         1650.86
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3294 0.5404 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   24.9430(13)
_cell_length_b                   32.1607(18)
_cell_length_c                   42.160(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     33820(3)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      38.264
_cell_measurement_theta_min      2.558
_shelx_estimated_absorpt_T_max   0.884
_shelx_estimated_absorpt_T_min   0.771
_exptl_absorpt_coefficient_mu    2.106
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.6316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1053 before and 0.0766 after correction.
The Ratio of minimum to maximum transmission is 0.8415.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             13648
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1432
_diffrn_reflns_av_unetI/netI     0.1122
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            265726
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.109
_diffrn_reflns_theta_min         3.360
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.24957869999999996
_diffrn_source_voltage           69.91
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14406
_reflns_number_total             30530
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.962
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.364
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1825
_refine_ls_number_reflns         30530
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.2141
_refine_ls_R_factor_gt           0.1440
_refine_ls_restrained_S_all      1.364
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3834
_refine_ls_wR_factor_ref         0.4326
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H15K-H17C_$1
 2.1 with sigma of 0.001
3. Rigid bond restraints
 C151, C158
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C168, C177
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C128, C132
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 N10, C97
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C29, C36
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C178, C177, C167
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C95, C99
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C7(H7), C24(H24), C25(H25), C26(H26), C47(H47), C50(H50),
 C52(H52), C59(H59), C66(H66), C67(H67), C68(H68), C71(H71), C76(H76), C77(H77),
  C79(H79), C87(H87), C92(H92), C93(H93), C96(H96), C106(H106), C107(H107),
 C108(H108), C109(H109), C110(H110), C112(H112), C113(H113), C118(H118),
 C128(H128), C133(H133), C134(H134), C29(H29), C32(H32), C36(H36), C53(H53),
 C54(H54), C55(H55), C63(H63), C86(H86), C98(H98), C99(H99), C102(H102),
 C114(H114), C115(H115), C116(H116), C120(H120), C125(H125), C129(H129),
 C130(H130), C136(H136), C141(H141), C142(H142), C146(H146), C148(H148),
 C152(H152), C161(H161), C162(H162), C168(H168), C170(H170), C172(H172),
 C173(H173), C176(H176), C178(H178)
4.b Idealised Me refined as rotating group:
 C103(H10A,H10B,H10C), C105(H10D,H10E,H10F), C121(H12A,H12B,H12C), C123(H12D,
 H12E,H12F), C131(H13A,H13B,H13C), C135(H13D,H13E,H13F), C150(H15A,H15B,H15C),
 C154(H15D,H15E,H15F), C159(H15G,H15H,H15I), C160(H16A,H16B,H16C), C164(H16D,
 H16E,H16F), C165(H16G,H16H,H16I), C94(H94A,H94B,H94C), C119(H11A,H11B,H11C),
 C140(H14A,H14B,H14C), C147(H14D,H14E,H14F), C155(H15J,H15K,H15L), C158(H15M,
 H15N,H15O), C166(H16J,H16K,H16L), C169(H16M,H16N,H16O), C171(H17A,H17B,H17C),
 C174(H17D,H17E,H17F), C179(H17G,H17H,H17I), C180(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.32007(19) 0.47555(15) 0.67370(12) 0.0652(13) Uani 1 1 d . . . . .
N2 N 0.60879(17) 0.25701(14) 0.68468(10) 0.0546(11) Uani 1 1 d . . . . .
N3 N 0.50012(19) 0.48560(14) 0.71396(11) 0.0614(12) Uani 1 1 d . . . . .
N4 N 0.43503(17) 0.35634(13) 0.67384(11) 0.0571(11) Uani 1 1 d . . . . .
N7 N 0.78578(19) 0.20896(15) 0.70939(11) 0.0650(13) Uani 1 1 d . . . . .
N9 N 0.75280(17) 0.35412(14) 0.69219(11) 0.0579(11) Uani 1 1 d . . . . .
C1 C 0.5594(2) 0.42572(17) 0.72187(13) 0.0546(13) Uani 1 1 d . . . . .
C2 C 0.6024(2) 0.40855(19) 0.73993(15) 0.0688(16) Uani 1 1 d . . . . .
H2 H 0.611328 0.380043 0.737287 0.083 Uiso 1 1 calc R U . . .
C3 C 0.5870(2) 0.21788(17) 0.68169(13) 0.0548(13) Uani 1 1 d . . . . .
C4 C 0.7720(3) 0.16637(18) 0.70760(13) 0.0633(15) Uani 1 1 d . . . . .
C5 C 0.3367(3) 0.26615(19) 0.64062(15) 0.0692(16) Uani 1 1 d . . . . .
H5 H 0.314735 0.244390 0.632649 0.083 Uiso 1 1 calc R U . . .
C6 C 0.3151(2) 0.51961(18) 0.68040(15) 0.0638(15) Uani 1 1 d . . . . .
C7 C 0.4140(2) 0.48230(18) 0.69001(13) 0.0598(14) Uani 1 1 d . . . . .
H7 H 0.409334 0.511440 0.692509 0.072 Uiso 1 1 calc R U . . .
C8 C 0.3708(2) 0.45652(18) 0.67784(13) 0.0599(14) Uani 1 1 d . . . . .
C10 C 0.5462(2) 0.46759(18) 0.72828(13) 0.0567(14) Uani 1 1 d . . . . .
C11 C 0.7214(2) 0.15348(18) 0.69793(13) 0.0582(14) Uani 1 1 d . . . . .
C12 C 0.3762(2) 0.41409(19) 0.67211(13) 0.0603(15) Uani 1 1 d . . . . .
C14 C 0.4924(2) 0.52959(19) 0.71825(14) 0.0619(15) Uani 1 1 d . . . . .
C15 C 0.4629(2) 0.46303(18) 0.69801(14) 0.0622(15) Uani 1 1 d . . . . .
C16 C 0.2746(2) 0.4535(2) 0.66349(13) 0.0622(15) Uani 1 1 d . . . . .
C17 C 0.4274(2) 0.39715(17) 0.67857(13) 0.0580(14) Uani 1 1 d . . . . .
C19 C 0.4708(2) 0.42108(17) 0.69238(13) 0.0567(14) Uani 1 1 d . . . . .
C21 C 0.3971(2) 0.32866(17) 0.66301(12) 0.0547(13) Uani 1 1 d . . . . .
C22 C 0.7497(3) 0.2407(2) 0.70267(13) 0.0666(16) Uani 1 1 d . . . . .
C24 C 0.3879(2) 0.25746(19) 0.64846(14) 0.0626(15) Uani 1 1 d . . . . .
H24 H 0.401822 0.230214 0.645714 0.075 Uiso 1 1 calc R U . . .
C25 C 0.6391(3) 0.41811(17) 0.66349(14) 0.0624(15) Uani 1 1 d . . . . .
H25 H 0.601710 0.415852 0.659614 0.075 Uiso 1 1 calc R U . . .
C26 C 0.3138(3) 0.30745(19) 0.64388(13) 0.0645(15) Uani 1 1 d . . . . .
H26 H 0.277379 0.311991 0.638196 0.077 Uiso 1 1 calc R U . . .
C27 C 0.7325(2) 0.31381(18) 0.69551(12) 0.0550(14) Uani 1 1 d . . . . .
C28 C 0.5308(2) 0.22209(17) 0.67470(14) 0.0617(15) Uani 1 1 d . . . . .
C33 C 0.5192(2) 0.26721(16) 0.67498(12) 0.0512(13) Uani 1 1 d . . . . .
C34 C 0.2771(2) 0.41074(18) 0.65674(14) 0.0615(15) Uani 1 1 d . . . . .
C35 C 0.6632(2) 0.26547(18) 0.69139(12) 0.0546(14) Uani 1 1 d . . . . .
C38 C 0.6961(2) 0.23032(18) 0.69585(12) 0.0546(13) Uani 1 1 d . . . . .
C41 C 0.6158(2) 0.18049(16) 0.68487(12) 0.0539(13) Uani 1 1 d . . . . .
C42 C 0.3439(2) 0.33993(17) 0.65502(13) 0.0589(14) Uani 1 1 d . . . . .
C43 C 0.4199(2) 0.28912(18) 0.66066(13) 0.0575(14) Uani 1 1 d . . . . .
C44 C 0.6782(2) 0.30663(16) 0.69112(13) 0.0537(13) Uani 1 1 d . . . . .
C45 C 0.4843(2) 0.33433(16) 0.67765(13) 0.0532(13) Uani 1 1 d . . . . .
C46 C 0.3025(3) 0.53098(19) 0.71148(14) 0.0679(16) Uani 1 1 d . . . . .
C47 C 0.7688(3) 0.28115(18) 0.70246(14) 0.0645(15) Uani 1 1 d . . . . .
H47 H 0.805415 0.286882 0.706878 0.077 Uiso 1 1 calc R U . . .
C48 C 0.8777(3) 0.2211(2) 0.69477(15) 0.0718(17) Uani 1 1 d . . . . .
C49 C 0.6661(2) 0.38317(18) 0.67587(14) 0.0630(15) Uani 1 1 d . . . . .
C50 C 0.6639(2) 0.45531(19) 0.65670(17) 0.0748(18) Uani 1 1 d . . . . .
H50 H 0.644849 0.477723 0.647293 0.090 Uiso 1 1 calc R U . . .
C51 C 0.5695(2) 0.28730(17) 0.68221(13) 0.0580(14) Uani 1 1 d . . . . .
C52 C 0.5837(3) 0.14494(18) 0.68001(13) 0.0677(16) Uani 1 1 d . . . . .
H52 H 0.600067 0.118304 0.681179 0.081 Uiso 1 1 calc R U . . .
C56 C 0.8394(3) 0.2211(2) 0.71867(15) 0.0708(17) Uani 1 1 d . . . . .
C57 C 0.4757(3) 0.29227(18) 0.67053(14) 0.0651(16) Uani 1 1 d . . . . .
C59 C 0.8121(3) 0.1371(2) 0.71346(16) 0.0814(19) Uani 1 1 d . . . . .
H59 H 0.846240 0.146235 0.720576 0.098 Uiso 1 1 calc R U . . .
C61 C 0.4586(2) 0.54359(19) 0.74278(14) 0.0621(15) Uani 1 1 d . . . . .
C64 C 0.5318(2) 0.35524(17) 0.68629(13) 0.0565(14) Uani 1 1 d . . . . .
C65 C 0.5783(2) 0.32964(17) 0.68557(13) 0.0586(14) Uani 1 1 d . . . . .
C66 C 0.5778(2) 0.49095(17) 0.74817(15) 0.0669(16) Uani 1 1 d . . . . .
H66 H 0.570503 0.519801 0.750362 0.080 Uiso 1 1 calc R U . . .
C67 C 0.7149(3) 0.11014(19) 0.69371(14) 0.0709(17) Uani 1 1 d . . . . .
H67 H 0.681090 0.100081 0.686668 0.085 Uiso 1 1 calc R U . . .
C68 C 0.5026(3) 0.18612(18) 0.66999(14) 0.0659(16) Uani 1 1 d . . . . .
H68 H 0.465717 0.187313 0.664394 0.079 Uiso 1 1 calc R U . . .
C70 C 0.8226(3) 0.3759(2) 0.72865(16) 0.0751(18) Uani 1 1 d . . . . .
C71 C 0.6309(3) 0.4320(2) 0.76086(14) 0.0667(16) Uani 1 1 d . . . . .
H71 H 0.658782 0.419306 0.772772 0.080 Uiso 1 1 calc R U . . .
C72 C 0.8098(2) 0.36132(18) 0.69916(14) 0.0594(14) Uani 1 1 d . . . . .
C73 C 0.8458(3) 0.3538(2) 0.67597(16) 0.0757(18) Uani 1 1 d . . . . .
C76 C 0.2261(3) 0.4753(2) 0.66200(14) 0.0732(17) Uani 1 1 d . . . . .
H76 H 0.225340 0.504018 0.667207 0.088 Uiso 1 1 calc R U . . .
C77 C 0.8032(3) 0.0962(2) 0.70923(18) 0.083(2) Uani 1 1 d . . . . .
H77 H 0.831380 0.077080 0.713317 0.099 Uiso 1 1 calc R U . . .
C79 C 0.8993(3) 0.2510(2) 0.75471(15) 0.0793(19) Uani 1 1 d . . . . .
H79 H 0.906369 0.261208 0.775455 0.095 Uiso 1 1 calc R U . . .
C80 C 0.3296(2) 0.5476(2) 0.65723(15) 0.0666(16) Uani 1 1 d . . . . .
C84 C 0.7217(2) 0.38828(18) 0.68071(13) 0.0604(15) Uani 1 1 d . . . . .
C87 C 0.9298(3) 0.2374(2) 0.70262(16) 0.0776(18) Uani 1 1 d . . . . .
H87 H 0.956918 0.237891 0.686806 0.093 Uiso 1 1 calc R U . . .
C88 C 0.9410(3) 0.2520(2) 0.73198(18) 0.0760(18) Uani 1 1 d . . . . .
C89 C 0.5180(3) 0.5580(2) 0.69781(18) 0.0814(19) Uani 1 1 d . . . . .
C91 C 0.3171(3) 0.6026(3) 0.6964(2) 0.088(2) Uani 1 1 d . . . . .
C92 C 0.7555(3) 0.0816(2) 0.69937(16) 0.083(2) Uani 1 1 d . . . . .
H92 H 0.749755 0.052683 0.696372 0.100 Uiso 1 1 calc R U . . .
C93 C 0.3271(3) 0.5903(2) 0.6668(2) 0.083(2) Uani 1 1 d . . . . .
H93 H 0.332867 0.611015 0.651084 0.099 Uiso 1 1 calc R U . . .
C96 C 0.7183(3) 0.45867(19) 0.66426(18) 0.0773(19) Uani 1 1 d . . . . .
H96 H 0.735802 0.484649 0.661499 0.093 Uiso 1 1 calc R U . . .
C101 C 0.8518(3) 0.2369(2) 0.74835(17) 0.0780(18) Uani 1 1 d . . . . .
C103 C 0.8304(3) 0.3370(2) 0.64383(15) 0.0797(19) Uani 1 1 d . . . . .
H10A H 0.818981 0.308008 0.645929 0.119 Uiso 1 1 calc R U . . .
H10B H 0.861268 0.338646 0.629536 0.119 Uiso 1 1 calc R U . . .
H10C H 0.800805 0.353585 0.635137 0.119 Uiso 1 1 calc R U . . .
C105 C 0.2878(3) 0.4990(2) 0.73678(17) 0.091(2) Uani 1 1 d . . . . .
H10D H 0.319548 0.482632 0.742337 0.136 Uiso 1 1 calc R U . . .
H10E H 0.259847 0.480464 0.728533 0.136 Uiso 1 1 calc R U . . .
H10F H 0.274393 0.513339 0.755697 0.136 Uiso 1 1 calc R U . . .
C106 C 0.8990(3) 0.3614(2) 0.68271(17) 0.0768(18) Uani 1 1 d . . . . .
H106 H 0.925258 0.356272 0.666835 0.092 Uiso 1 1 calc R U . . .
C107 C 0.4522(3) 0.58642(19) 0.74626(16) 0.0706(16) Uani 1 1 d . . . . .
H107 H 0.431370 0.596335 0.763529 0.085 Uiso 1 1 calc R U . . .
C108 C 0.3020(3) 0.5739(2) 0.71915(19) 0.0789(19) Uani 1 1 d . . . . .
H108 H 0.291320 0.582809 0.739676 0.095 Uiso 1 1 calc R U . . .
C109 C 0.5281(3) 0.14737(19) 0.67345(15) 0.0710(17) Uani 1 1 d . . . . .
H109 H 0.507835 0.122531 0.671354 0.085 Uiso 1 1 calc R U . . .
C110 C 0.7465(3) 0.42606(19) 0.67534(16) 0.0747(18) Uani 1 1 d . . . . .
H110 H 0.783712 0.429053 0.679501 0.090 Uiso 1 1 calc R U . . .
C112 C 0.1803(3) 0.4559(2) 0.65323(17) 0.0790(19) Uani 1 1 d . . . . .
H112 H 0.148081 0.471530 0.651990 0.095 Uiso 1 1 calc R U . . .
C113 C 0.6202(3) 0.4738(2) 0.76522(18) 0.088(2) Uani 1 1 d . . . . .
H113 H 0.641088 0.490182 0.779330 0.106 Uiso 1 1 calc R U . . .
C118 C 0.2292(3) 0.3918(2) 0.64728(18) 0.083(2) Uani 1 1 d . . . . .
H118 H 0.229580 0.363232 0.641473 0.099 Uiso 1 1 calc R U . . .
C121 C 0.4355(3) 0.5141(2) 0.76558(16) 0.086(2) Uani 1 1 d . . . . .
H12A H 0.464483 0.499386 0.776609 0.129 Uiso 1 1 calc R U . . .
H12B H 0.413065 0.493944 0.754287 0.129 Uiso 1 1 calc R U . . .
H12C H 0.413675 0.529206 0.781068 0.129 Uiso 1 1 calc R U . . .
C123 C 0.8654(3) 0.2092(3) 0.66100(18) 0.097(2) Uani 1 1 d . . . . .
H12D H 0.845528 0.182964 0.660708 0.145 Uiso 1 1 calc R U . . .
H12E H 0.898991 0.205974 0.649206 0.145 Uiso 1 1 calc R U . . .
H12F H 0.843691 0.231083 0.651098 0.145 Uiso 1 1 calc R U . . .
C126 C 0.4742(3) 0.61458(19) 0.72625(17) 0.0727(17) Uani 1 1 d . . . . .
C128 C 0.8773(3) 0.3836(2) 0.73451(19) 0.0819(18) Uani 1 1 d . U . . .
H128 H 0.887857 0.394234 0.754580 0.098 Uiso 1 1 calc R U . . .
C131 C 0.3450(3) 0.5360(2) 0.62517(17) 0.0823(19) Uani 1 1 d . . . . .
H13A H 0.381684 0.525034 0.625338 0.124 Uiso 1 1 calc R U . . .
H13B H 0.343339 0.560482 0.611374 0.124 Uiso 1 1 calc R U . . .
H13C H 0.320473 0.514620 0.617196 0.124 Uiso 1 1 calc R U . . .
C132 C 0.9152(3) 0.3762(2) 0.7121(2) 0.089(2) Uani 1 1 d . U . . .
C133 C 0.1791(3) 0.4144(2) 0.64611(18) 0.084(2) Uani 1 1 d . . . . .
H133 H 0.146556 0.400925 0.640582 0.101 Uiso 1 1 calc R U . . .
C134 C 0.5090(3) 0.5999(2) 0.7032(2) 0.089(2) Uani 1 1 d . . . . .
H134 H 0.527560 0.619563 0.690419 0.107 Uiso 1 1 calc R U . . .
C135 C 0.7812(3) 0.3804(3) 0.75373(17) 0.100(2) Uani 1 1 d . . . . .
H13D H 0.751576 0.397341 0.745712 0.150 Uiso 1 1 calc R U . . .
H13E H 0.797093 0.393862 0.772333 0.150 Uiso 1 1 calc R U . . .
H13F H 0.767770 0.352818 0.759697 0.150 Uiso 1 1 calc R U . . .
C150 C 0.9971(3) 0.2688(2) 0.74031(19) 0.096(2) Uani 1 1 d . . . . .
H15A H 0.993915 0.297377 0.748240 0.144 Uiso 1 1 calc R U . . .
H15B H 1.019750 0.268596 0.721310 0.144 Uiso 1 1 calc R U . . .
H15C H 1.013387 0.251278 0.756696 0.144 Uiso 1 1 calc R U . . .
C154 C 0.5550(3) 0.5420(2) 0.6719(2) 0.099(2) Uani 1 1 d . . . . .
H15D H 0.582540 0.524111 0.681343 0.148 Uiso 1 1 calc R U . . .
H15E H 0.572216 0.565557 0.661244 0.148 Uiso 1 1 calc R U . . .
H15F H 0.534163 0.525989 0.656450 0.148 Uiso 1 1 calc R U . . .
C159 C 0.3127(3) 0.6485(2) 0.7050(3) 0.126(3) Uani 1 1 d . . . . .
H15G H 0.343608 0.663556 0.696312 0.189 Uiso 1 1 calc R U . . .
H15H H 0.312084 0.651562 0.728082 0.189 Uiso 1 1 calc R U . . .
H15I H 0.279619 0.659957 0.695974 0.189 Uiso 1 1 calc R U . . .
C160 C 0.4657(3) 0.6602(2) 0.7319(2) 0.102(2) Uani 1 1 d . . . . .
H16A H 0.444036 0.664053 0.751055 0.152 Uiso 1 1 calc R U . . .
H16B H 0.447074 0.672354 0.713671 0.152 Uiso 1 1 calc R U . . .
H16C H 0.500498 0.673881 0.734660 0.152 Uiso 1 1 calc R U . . .
C164 C 0.9739(3) 0.3852(3) 0.7189(2) 0.115(3) Uani 1 1 d . . . . .
H16D H 0.995786 0.375814 0.700924 0.172 Uiso 1 1 calc R U . . .
H16E H 0.984862 0.370315 0.738092 0.172 Uiso 1 1 calc R U . . .
H16F H 0.978841 0.415107 0.721946 0.172 Uiso 1 1 calc R U . . .
C165 C 0.8046(3) 0.2398(3) 0.77230(16) 0.101(2) Uani 1 1 d . . . . .
H16G H 0.789396 0.267908 0.771770 0.152 Uiso 1 1 calc R U . . .
H16H H 0.817679 0.233738 0.793712 0.152 Uiso 1 1 calc R U . . .
H16I H 0.776804 0.219604 0.766512 0.152 Uiso 1 1 calc R U . . .
B1 B 0.5243(3) 0.4008(2) 0.69961(16) 0.0563(16) Uani 1 1 d . . . . .
B2 B 0.6766(3) 0.1869(2) 0.69273(16) 0.067(2) Uani 1 1 d . . . . .
B3 B 0.3301(3) 0.3872(2) 0.66012(15) 0.0591(17) Uani 1 1 d . . . . .
B6 B 0.6384(3) 0.3423(2) 0.68455(14) 0.0561(16) Uani 1 1 d . . . . .
N5 N 0.5478(2) 0.18439(15) 0.59534(11) 0.0631(12) Uani 1 1 d . . . . .
N6 N 0.45546(19) 0.05470(16) 0.59791(13) 0.0717(14) Uani 1 1 d . . . . .
N8 N 0.6479(2) 0.05842(17) 0.60212(12) 0.0723(14) Uani 1 1 d . . . . .
N10 N 0.2480(2) 0.2063(2) 0.53357(12) 0.0790(14) Uani 1 1 d . U . . .
N11 N 0.3912(2) 0.29369(18) 0.56969(11) 0.0689(13) Uani 1 1 d . . . . .
N12 N 0.2167(3) 0.3509(2) 0.54648(13) 0.0929(18) Uani 1 1 d . . . . .
C9 C 0.6433(2) 0.1967(2) 0.60599(12) 0.0643(16) Uani 1 1 d . . . . .
C13 C 0.5912(2) 0.21134(17) 0.60046(13) 0.0558(14) Uani 1 1 d . . . . .
C18 C 0.5501(2) 0.14127(18) 0.59580(13) 0.0585(14) Uani 1 1 d . . . . .
C20 C 0.3994(2) 0.1168(2) 0.59927(13) 0.0658(16) Uani 1 1 d . . . . .
C23 C 0.5025(2) 0.0780(2) 0.59636(14) 0.0662(16) Uani 1 1 d . . . . .
C29 C 0.6645(3) 0.27146(19) 0.61205(15) 0.0698(16) Uani 1 1 d . U . . .
H29 H 0.689802 0.292314 0.617572 0.084 Uiso 1 1 calc R U . . .
C30 C 0.4053(2) 0.0737(2) 0.60048(14) 0.0679(16) Uani 1 1 d . . . . .
C31 C 0.5002(2) 0.12082(19) 0.59448(13) 0.0609(15) Uani 1 1 d . . . . .
C32 C 0.3677(3) 0.1379(2) 0.53101(16) 0.0724(17) Uani 1 1 d . . . . .
H32 H 0.405180 0.139342 0.534865 0.087 Uiso 1 1 calc R U . . .
C36 C 0.6798(3) 0.2301(2) 0.61157(15) 0.0724(16) Uani 1 1 d . U . . .
H36 H 0.716483 0.223576 0.615126 0.087 Uiso 1 1 calc R U . . .
C37 C 0.6376(2) -0.0149(2) 0.61946(14) 0.0672(16) Uani 1 1 d . . . . .
C39 C 0.4609(3) 0.0102(2) 0.60262(17) 0.0744(18) Uani 1 1 d . . . . .
C40 C 0.6010(2) 0.12403(19) 0.60018(13) 0.0620(15) Uani 1 1 d . . . . .
C53 C 0.6133(2) 0.2823(2) 0.60462(14) 0.0657(16) Uani 1 1 d . . . . .
H53 H 0.603908 0.310883 0.603039 0.079 Uiso 1 1 calc R U . . .
C54 C 0.3474(2) 0.1337(2) 0.60641(14) 0.0658(16) Uani 1 1 d . . . . .
H54 H 0.343101 0.163049 0.607417 0.079 Uiso 1 1 calc R U . . .
C55 C 0.5521(3) 0.0573(2) 0.59751(15) 0.0744(17) Uani 1 1 d . . . . .
H55 H 0.552827 0.027778 0.596307 0.089 Uiso 1 1 calc R U . . .
C58 C 0.5744(3) 0.25198(19) 0.59932(12) 0.0627(15) Uani 1 1 d . . . . .
C60 C 0.6001(2) 0.0791(2) 0.60037(14) 0.0635(15) Uani 1 1 d . . . . .
C62 C 0.6467(3) 0.0029(2) 0.56338(16) 0.0783(18) Uani 1 1 d . . . . .
C63 C 0.3594(3) 0.0483(2) 0.60609(14) 0.0756(18) Uani 1 1 d . . . . .
H63 H 0.362776 0.018841 0.606294 0.091 Uiso 1 1 calc R U . . .
C69 C 0.6970(2) 0.07785(18) 0.60638(13) 0.0592(14) Uani 1 1 d . . . . .
C74 C 0.3362(3) 0.1728(2) 0.53848(15) 0.083(2) Uani 1 1 d . . . . .
C75 C 0.4254(2) 0.2616(2) 0.57532(13) 0.0642(16) Uani 1 1 d . . . . .
C78 C 0.6460(2) 0.01427(19) 0.59413(15) 0.0649(15) Uani 1 1 d . . . . .
C81 C 0.4742(3) 0.2796(2) 0.58568(15) 0.0722(17) Uani 1 1 d . . . . .
C82 C 0.2803(3) 0.1729(3) 0.52969(15) 0.0797(19) Uani 1 1 d . . . . .
C83 C 0.5020(2) 0.20798(19) 0.58911(14) 0.0634(15) Uani 1 1 d . . . . .
C85 C 0.4643(3) -0.0052(2) 0.63340(16) 0.0740(17) Uani 1 1 d . . . . .
C86 C 0.3030(3) 0.1080(3) 0.61193(15) 0.082(2) Uani 1 1 d . . . . .
H86 H 0.268546 0.119425 0.616070 0.098 Uiso 1 1 calc R U . . .
C90 C 0.5163(2) 0.2511(2) 0.59130(14) 0.0629(15) Uani 1 1 d . . . . .
C94 C 0.6327(3) -0.0008(2) 0.65282(16) 0.085(2) Uani 1 1 d . . . . .
H94A H 0.668161 -0.000706 0.662788 0.127 Uiso 1 1 calc R U . . .
H94B H 0.608924 -0.019699 0.664435 0.127 Uiso 1 1 calc R U . . .
H94C H 0.617693 0.027372 0.653271 0.127 Uiso 1 1 calc R U . . .
C95 C 0.6323(4) -0.0679(3) 0.5802(2) 0.120(3) Uani 1 1 d . U . . .
C97 C 0.2666(3) 0.2438(2) 0.54253(14) 0.0753(17) Uani 1 1 d . U . . .
C98 C 0.3109(3) 0.0663(2) 0.61114(16) 0.0771(18) Uani 1 1 d . . . . .
H98 H 0.280805 0.048712 0.614303 0.093 Uiso 1 1 calc R U . . .
C99 C 0.6377(3) -0.0382(2) 0.55567(18) 0.092(2) Uani 1 1 d . U . . .
H99 H 0.635057 -0.046523 0.534099 0.111 Uiso 1 1 calc R U . . .
C100 C 0.4519(2) 0.19166(19) 0.58288(14) 0.0652(15) Uani 1 1 d . . . . .
C102 C 0.3469(3) 0.1012(3) 0.51822(16) 0.096(2) Uani 1 1 d . . . . .
H102 H 0.369460 0.078160 0.513585 0.115 Uiso 1 1 calc R U . . .
C104 C 0.4120(3) 0.2203(2) 0.57181(14) 0.0700(17) Uani 1 1 d . . . . .
C111 C 0.3208(3) 0.2486(2) 0.55314(13) 0.0695(17) Uani 1 1 d . . . . .
C114 C 0.4950(3) 0.3580(2) 0.59831(17) 0.0777(18) Uani 1 1 d . . . . .
H114 H 0.530413 0.354984 0.606257 0.093 Uiso 1 1 calc R U . . .
C115 C 0.6309(3) -0.0558(2) 0.61239(18) 0.0833(19) Uani 1 1 d . . . . .
H115 H 0.625529 -0.075808 0.628685 0.100 Uiso 1 1 calc R U . . .
C116 C 0.4710(3) -0.0475(2) 0.6362(2) 0.088(2) Uani 1 1 d . . . . .
H116 H 0.473356 -0.059055 0.656836 0.105 Uiso 1 1 calc R U . . .
C117 C 0.4679(3) 0.3239(2) 0.58764(15) 0.0754(18) Uani 1 1 d . . . . .
C119 C 0.4620(3) 0.0218(2) 0.66064(17) 0.092(2) Uani 1 1 d . . . . .
H11A H 0.486593 0.045219 0.657582 0.137 Uiso 1 1 calc R U . . .
H11B H 0.472478 0.006228 0.679638 0.137 Uiso 1 1 calc R U . . .
H11C H 0.425378 0.032286 0.663230 0.137 Uiso 1 1 calc R U . . .
C120 C 0.4693(4) -0.0584(3) 0.5805(2) 0.114(3) Uani 1 1 d . . . . .
H120 H 0.469856 -0.076747 0.562870 0.137 Uiso 1 1 calc R U . . .
C122 C 0.4629(3) -0.0157(2) 0.57511(18) 0.084(2) Uani 1 1 d . . . . .
C124 C 0.7012(2) 0.12219(19) 0.61006(14) 0.0653(15) Uani 1 1 d . . . . .
C125 C 0.7440(2) 0.0526(2) 0.60955(16) 0.0759(17) Uani 1 1 d . . . . .
H125 H 0.740327 0.023301 0.607897 0.091 Uiso 1 1 calc R U . . .
C127 C 0.4125(3) 0.3312(2) 0.57809(14) 0.0733(18) Uani 1 1 d . . . . .
C129 C 0.2588(3) 0.1335(3) 0.51705(18) 0.097(2) Uani 1 1 d . . . . .
H129 H 0.221666 0.132500 0.512136 0.117 Uiso 1 1 calc R U . . .
C130 C 0.2875(3) 0.0993(3) 0.51204(18) 0.097(2) Uani 1 1 d . . . . .
H130 H 0.271006 0.074383 0.504789 0.116 Uiso 1 1 calc R U . . .
C136 C 0.4188(3) 0.4022(2) 0.58904(16) 0.0817(19) Uani 1 1 d . . . . .
H136 H 0.404054 0.429366 0.590584 0.098 Uiso 1 1 calc R U . . .
C137 C 0.1905(3) 0.2008(3) 0.52526(17) 0.086(2) Uani 1 1 d . . . . .
C138 C 0.3372(3) 0.2877(2) 0.56028(15) 0.0772(18) Uani 1 1 d . . . . .
C139 C 0.3875(3) 0.3698(2) 0.57826(14) 0.0759(18) Uani 1 1 d . . . . .
C140 C 0.6584(4) 0.0340(3) 0.53743(17) 0.105(3) Uani 1 1 d . . . . .
H14A H 0.624976 0.047289 0.530712 0.158 Uiso 1 1 calc R U . . .
H14B H 0.674697 0.019613 0.519319 0.158 Uiso 1 1 calc R U . . .
H14C H 0.683262 0.055151 0.545401 0.158 Uiso 1 1 calc R U . . .
C141 C 0.7539(3) 0.1360(2) 0.61586(15) 0.0733(17) Uani 1 1 d . . . . .
H141 H 0.759007 0.165054 0.618426 0.088 Uiso 1 1 calc R U . . .
C142 C 0.4723(3) 0.3952(2) 0.59771(19) 0.093(2) Uani 1 1 d . . . . .
H142 H 0.493494 0.418561 0.603488 0.112 Uiso 1 1 calc R U . . .
C143 C 0.4746(3) -0.0744(2) 0.6101(2) 0.095(2) Uani 1 1 d . . . . .
C144 C 0.2525(3) 0.3189(2) 0.54897(15) 0.0804(19) Uani 1 1 d . . . . .
C145 C 0.1633(4) 0.3450(3) 0.53551(18) 0.100(3) Uani 1 1 d . . . . .
C146 C 0.2318(3) 0.2790(3) 0.54136(16) 0.088(2) Uani 1 1 d . . . . .
H146 H 0.195256 0.275765 0.535567 0.106 Uiso 1 1 calc R U . . .
C147 C 0.6146(5) -0.1118(2) 0.5697(2) 0.123(3) Uani 1 1 d . . . . .
H14D H 0.609844 -0.112291 0.546605 0.185 Uiso 1 1 calc R U . . .
H14E H 0.580569 -0.118921 0.580001 0.185 Uiso 1 1 calc R U . . .
H14F H 0.642010 -0.132128 0.575755 0.185 Uiso 1 1 calc R U . . .
C148 C 0.7986(3) 0.1111(2) 0.61815(18) 0.084(2) Uani 1 1 d . . . . .
H148 H 0.832732 0.123140 0.622005 0.101 Uiso 1 1 calc R U . . .
C149 C 0.3052(3) 0.3257(2) 0.55863(14) 0.0719(17) Uani 1 1 d . . . . .
C151 C 0.1564(5) 0.3478(3) 0.5014(2) 0.117(3) Uani 1 1 d . U . . .
C152 C 0.7938(3) 0.0688(3) 0.61486(17) 0.086(2) Uani 1 1 d . . . . .
H152 H 0.824388 0.051221 0.616237 0.103 Uiso 1 1 calc R U . . .
C153 C 0.2318(4) 0.3924(3) 0.55325(16) 0.100(2) Uani 1 1 d . . . . .
C155 C 0.1356(4) 0.3235(3) 0.5893(2) 0.124(3) Uani 1 1 d . . . . .
H15J H 0.135566 0.293483 0.593280 0.186 Uiso 1 1 calc R U . . .
H15K H 0.108096 0.336837 0.602391 0.186 Uiso 1 1 calc DR U . . .
H15L H 0.170839 0.335014 0.594581 0.186 Uiso 1 1 calc R U . . .
C156 C 0.1240(3) 0.3312(3) 0.55569(19) 0.102(3) Uani 1 1 d . . . . .
C157 C 0.2874(3) 0.4037(3) 0.56379(15) 0.089(2) Uani 1 1 d . . . . .
C158 C 0.2008(5) 0.3593(4) 0.48046(18) 0.148(4) Uani 1 1 d . U . . .
H15M H 0.186655 0.373120 0.461528 0.222 Uiso 1 1 calc R U . . .
H15N H 0.220412 0.334176 0.474156 0.222 Uiso 1 1 calc R U . . .
H15O H 0.225099 0.378171 0.491673 0.222 Uiso 1 1 calc R U . . .
C161 C 0.1924(4) 0.4242(3) 0.54997(18) 0.108(3) Uani 1 1 d . . . . .
H161 H 0.156152 0.417408 0.545276 0.129 Uiso 1 1 calc R U . . .
C162 C 0.1061(6) 0.3386(3) 0.4912(2) 0.130(4) Uani 1 1 d . . . . .
H162 H 0.099412 0.341008 0.469084 0.156 Uiso 1 1 calc R U . . .
C163 C 0.1745(3) 0.2121(3) 0.49520(17) 0.101(3) Uani 1 1 d . . . . .
C166 C 0.4590(4) 0.0007(3) 0.54288(18) 0.110(3) Uani 1 1 d . . . . .
H16J H 0.495101 0.005700 0.534520 0.165 Uiso 1 1 calc R U . . .
H16K H 0.438862 0.026823 0.543132 0.165 Uiso 1 1 calc R U . . .
H16L H 0.440493 -0.019533 0.529366 0.165 Uiso 1 1 calc R U . . .
C167 C 0.1573(3) 0.1874(3) 0.5483(2) 0.106(3) Uani 1 1 d . U . . .
C168 C 0.1220(4) 0.2064(3) 0.4873(2) 0.119(3) Uani 1 1 d . U . . .
H168 H 0.110727 0.210289 0.465960 0.142 Uiso 1 1 calc R U . . .
C169 C 0.1767(4) 0.1772(4) 0.5814(2) 0.153(5) Uani 1 1 d . . . . .
H16M H 0.215717 0.180589 0.582439 0.230 Uiso 1 1 calc R U . . .
H16N H 0.167364 0.148330 0.586550 0.230 Uiso 1 1 calc R U . . .
H16O H 0.159654 0.195889 0.596740 0.230 Uiso 1 1 calc R U . . .
C170 C 0.2938(4) 0.4450(3) 0.5675(2) 0.113(3) Uani 1 1 d . . . . .
H170 H 0.328582 0.454071 0.573667 0.135 Uiso 1 1 calc R U . . .
C171 C 0.4856(4) -0.1206(2) 0.6149(3) 0.158(5) Uani 1 1 d . . . . .
H17A H 0.518269 -0.124073 0.627591 0.238 Uiso 1 1 calc R U . . .
H17B H 0.490408 -0.134042 0.594254 0.238 Uiso 1 1 calc R U . . .
H17C H 0.455300 -0.133388 0.626022 0.238 Uiso 1 1 calc R U . . .
C172 C 0.0767(5) 0.3267(4) 0.5411(3) 0.164(5) Uani 1 1 d . . . . .
H172 H 0.047078 0.323161 0.555032 0.196 Uiso 1 1 calc R U . . .
C173 C 0.2080(4) 0.4658(4) 0.5538(2) 0.133(4) Uani 1 1 d . . . . .
H173 H 0.183235 0.487445 0.549210 0.160 Uiso 1 1 calc R U . . .
C174 C 0.2140(4) 0.2291(3) 0.4695(2) 0.121(3) Uani 1 1 d . . . . .
H17D H 0.247930 0.236947 0.479590 0.182 Uiso 1 1 calc R U . . .
H17E H 0.198203 0.253583 0.459237 0.182 Uiso 1 1 calc R U . . .
H17F H 0.220645 0.207566 0.453552 0.182 Uiso 1 1 calc R U . . .
C175 C 0.0640(5) 0.3263(5) 0.5099(3) 0.151(5) Uani 1 1 d . . . . .
C176 C 0.2561(5) 0.4753(3) 0.5635(2) 0.130(4) Uani 1 1 d . . . . .
H176 H 0.264975 0.503470 0.567890 0.157 Uiso 1 1 calc R U . . .
C177 C 0.0873(4) 0.1956(4) 0.5089(3) 0.137(4) Uani 1 1 d . U . . .
C178 C 0.1016(4) 0.1835(4) 0.5404(3) 0.173(5) Uani 1 1 d . U . . .
H178 H 0.075843 0.173565 0.555133 0.208 Uiso 1 1 calc R U . . .
C179 C 0.0076(5) 0.3179(6) 0.4967(4) 0.239(9) Uani 1 1 d . . . . .
H17G H -0.009215 0.344264 0.490692 0.358 Uiso 1 1 calc R U . . .
H17H H -0.014182 0.304180 0.512992 0.358 Uiso 1 1 calc R U . . .
H17I H 0.010208 0.299833 0.478040 0.358 Uiso 1 1 calc R U . . .
C180 C 0.0227(4) 0.1889(6) 0.5007(4) 0.230(8) Uani 1 1 d . . . . .
H18A H 0.006264 0.215802 0.495872 0.344 Uiso 1 1 calc R U . . .
H18B H 0.004706 0.176454 0.519089 0.344 Uiso 1 1 calc R U . . .
H18C H 0.019029 0.170356 0.482382 0.344 Uiso 1 1 calc R U . . .
B4 B 0.6520(3) 0.1491(3) 0.60568(17) 0.0685(19) Uani 1 1 d . . . . .
B5 B 0.4483(3) 0.1439(2) 0.59059(16) 0.0601(17) Uani 1 1 d . . . . .
B7 B 0.3574(3) 0.2111(3) 0.55448(16) 0.078(2) Uani 1 1 d . . . . .
B8 B 0.3264(4) 0.3685(3) 0.56798(17) 0.084(2) 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 C6 1.450(7) . ?
N1 C8 1.416(7) . ?
N1 C16 1.405(8) . ?
N2 C3 1.377(7) . ?
N2 C35 1.414(7) . ?
N2 C51 1.386(7) . ?
N3 C10 1.421(7) . ?
N3 C14 1.439(7) . ?
N3 C15 1.357(7) . ?
N4 C17 1.341(7) . ?
N4 C21 1.376(7) . ?
N4 C45 1.428(7) . ?
N7 C4 1.414(7) . ?
N7 C22 1.389(7) . ?
N7 C56 1.447(8) . ?
N9 C27 1.399(7) . ?
N9 C72 1.471(7) . ?
N9 C84 1.429(7) . ?
C1 C2 1.426(8) . ?
C1 C10 1.412(7) . ?
C1 B1 1.513(9) . ?
C2 H2 0.9500 . ?
C2 C71 1.361(8) . ?
C3 C28 1.438(8) . ?
C3 C41 1.408(7) . ?
C4 C11 1.391(8) . ?
C4 C59 1.394(9) . ?
C5 H5 0.9500 . ?
C5 C24 1.348(8) . ?
C5 C26 1.453(8) . ?
C6 C46 1.396(8) . ?
C6 C80 1.377(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.453(8) . ?
C7 C15 1.410(8) . ?
C8 C12 1.392(8) . ?
C10 C66 1.375(8) . ?
C11 C67 1.414(8) . ?
C11 B2 1.565(9) . ?
C12 C17 1.415(8) . ?
C12 B3 1.526(9) . ?
C14 C61 1.408(8) . ?
C14 C89 1.409(9) . ?
C15 C19 1.384(8) . ?
C16 C34 1.405(8) . ?
C16 C76 1.400(8) . ?
C17 C19 1.451(8) . ?
C19 B1 1.516(8) . ?
C21 C42 1.418(8) . ?
C21 C43 1.396(8) . ?
C22 C38 1.408(8) . ?
C22 C47 1.386(8) . ?
C24 H24 0.9500 . ?
C24 C43 1.394(8) . ?
C25 H25 0.9500 . ?
C25 C49 1.410(8) . ?
C25 C50 1.377(8) . ?
C26 H26 0.9500 . ?
C26 C42 1.370(8) . ?
C27 C44 1.385(8) . ?
C27 C47 1.418(8) . ?
C28 C33 1.480(7) . ?
C28 C68 1.368(8) . ?
C33 C51 1.443(8) . ?
C33 C57 1.365(8) . ?
C34 C118 1.400(8) . ?
C34 B3 1.530(9) . ?
C35 C38 1.409(8) . ?
C35 C44 1.375(8) . ?
C38 B2 1.484(9) . ?
C41 C52 1.410(8) . ?
C41 B2 1.566(10) . ?
C42 B3 1.572(9) . ?
C43 C57 1.454(8) . ?
C44 B6 1.543(9) . ?
C45 C57 1.402(8) . ?
C45 C64 1.410(8) . ?
C46 C105 1.527(9) . ?
C46 C108 1.417(9) . ?
C47 H47 0.9500 . ?
C48 C56 1.388(9) . ?
C48 C87 1.440(9) . ?
C48 C123 1.505(10) . ?
C49 C84 1.412(8) . ?
C49 B6 1.528(9) . ?
C50 H50 0.9500 . ?
C50 C96 1.397(9) . ?
C51 C65 1.387(8) . ?
C52 H52 0.9500 . ?
C52 C109 1.416(9) . ?
C56 C101 1.385(9) . ?
C59 H59 0.9500 . ?
C59 C77 1.347(10) . ?
C61 C107 1.394(8) . ?
C61 C121 1.469(9) . ?
C64 C65 1.421(8) . ?
C64 B1 1.582(9) . ?
C65 B6 1.555(9) . ?
C66 H66 0.9500 . ?
C66 C113 1.394(9) . ?
C67 H67 0.9500 . ?
C67 C92 1.387(9) . ?
C68 H68 0.9500 . ?
C68 C109 1.407(8) . ?
C70 C72 1.366(8) . ?
C70 C128 1.409(9) . ?
C70 C135 1.484(10) . ?
C71 H71 0.9500 . ?
C71 C113 1.382(9) . ?
C72 C73 1.348(9) . ?
C73 C103 1.508(9) . ?
C73 C106 1.381(9) . ?
C76 H76 0.9500 . ?
C76 C112 1.353(9) . ?
C77 H77 0.9500 . ?
C77 C92 1.344(10) . ?
C79 H79 0.9500 . ?
C79 C88 1.415(9) . ?
C79 C101 1.299(9) . ?
C80 C93 1.431(9) . ?
C80 C131 1.455(9) . ?
C84 C110 1.382(8) . ?
C87 H87 0.9500 . ?
C87 C88 1.353(9) . ?
C88 C150 1.541(9) . ?
C89 C134 1.384(9) . ?
C89 C154 1.521(10) . ?
C91 C93 1.335(10) . ?
C91 C108 1.385(10) . ?
C91 C159 1.523(11) . ?
C92 H92 0.9500 . ?
C93 H93 0.9500 . ?
C96 H96 0.9500 . ?
C96 C110 1.347(9) . ?
C101 C165 1.554(10) . ?
C103 H10A 0.9800 . ?
C103 H10B 0.9800 . ?
C103 H10C 0.9800 . ?
C105 H10D 0.9800 . ?
C105 H10E 0.9800 . ?
C105 H10F 0.9800 . ?
C106 H106 0.9500 . ?
C106 C132 1.386(10) . ?
C107 H107 0.9500 . ?
C107 C126 1.354(9) . ?
C108 H108 0.9500 . ?
C109 H109 0.9500 . ?
C110 H110 0.9500 . ?
C112 H112 0.9500 . ?
C112 C133 1.368(9) . ?
C113 H113 0.9500 . ?
C118 H118 0.9500 . ?
C118 C133 1.446(9) . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C126 C134 1.386(10) . ?
C126 C160 1.501(9) . ?
C128 H128 0.9500 . ?
C128 C132 1.360(10) . ?
C131 H13A 0.9800 . ?
C131 H13B 0.9800 . ?
C131 H13C 0.9800 . ?
C132 C164 1.518(10) . ?
C133 H133 0.9500 . ?
C134 H134 0.9500 . ?
C135 H13D 0.9800 . ?
C135 H13E 0.9800 . ?
C135 H13F 0.9800 . ?
C150 H15A 0.9800 . ?
C150 H15B 0.9800 . ?
C150 H15C 0.9800 . ?
C154 H15D 0.9800 . ?
C154 H15E 0.9800 . ?
C154 H15F 0.9800 . ?
C159 H15G 0.9800 . ?
C159 H15H 0.9800 . ?
C159 H15I 0.9800 . ?
C160 H16A 0.9800 . ?
C160 H16B 0.9800 . ?
C160 H16C 0.9800 . ?
C164 H16D 0.9800 . ?
C164 H16E 0.9800 . ?
C164 H16F 0.9800 . ?
C165 H16G 0.9800 . ?
C165 H16H 0.9800 . ?
C165 H16I 0.9800 . ?
N5 C13 1.403(7) . ?
N5 C18 1.388(7) . ?
N5 C83 1.397(7) . ?
N6 C23 1.394(7) . ?
N6 C30 1.397(8) . ?
N6 C39 1.452(8) . ?
N8 C60 1.366(8) . ?
N8 C69 1.388(7) . ?
N8 C78 1.460(8) . ?
N10 C82 1.352(9) . ?
N10 C97 1.346(9) . ?
N10 C137 1.487(9) . ?
N11 C75 1.359(8) . ?
N11 C127 1.365(8) . ?
N11 C138 1.418(8) . ?
N12 C144 1.368(9) . ?
N12 C145 1.423(10) . ?
N12 C153 1.414(11) . ?
C9 C13 1.403(8) . ?
C9 C36 1.429(8) . ?
C9 B4 1.545(10) . ?
C13 C58 1.373(8) . ?
C18 C31 1.408(8) . ?
C18 C40 1.398(8) . ?
C20 C30 1.395(9) . ?
C20 C54 1.439(8) . ?
C20 B5 1.541(9) . ?
C23 C31 1.379(8) . ?
C23 C55 1.406(9) . ?
C29 H29 0.9500 . ?
C29 C36 1.385(9) . ?
C29 C53 1.361(8) . ?
C30 C63 1.426(8) . ?
C31 B5 1.502(9) . ?
C32 H32 0.9500 . ?
C32 C74 1.406(10) . ?
C32 C102 1.399(10) . ?
C36 H36 0.9500 . ?
C37 C78 1.438(9) . ?
C37 C94 1.483(9) . ?
C37 C115 1.359(9) . ?
C39 C85 1.391(9) . ?
C39 C122 1.428(9) . ?
C40 C60 1.445(8) . ?
C40 B4 1.523(9) . ?
C53 H53 0.9500 . ?
C53 C58 1.394(8) . ?
C54 H54 0.9500 . ?
C54 C86 1.403(9) . ?
C55 H55 0.9500 . ?
C55 C60 1.395(8) . ?
C58 C90 1.488(8) . ?
C62 C78 1.347(9) . ?
C62 C99 1.382(9) . ?
C62 C140 1.510(9) . ?
C63 H63 0.9500 . ?
C63 C98 1.359(9) . ?
C69 C124 1.438(8) . ?
C69 C125 1.431(8) . ?
C74 C82 1.441(10) . ?
C74 B7 1.502(11) . ?
C75 C81 1.416(9) . ?
C75 C104 1.378(9) . ?
C81 C90 1.412(9) . ?
C81 C117 1.437(9) . ?
C82 C129 1.477(10) . ?
C83 C90 1.436(8) . ?
C83 C100 1.380(8) . ?
C85 C116 1.375(9) . ?
C85 C119 1.440(9) . ?
C86 H86 0.9500 . ?
C86 C98 1.356(10) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 C99 1.414(11) . ?
C95 C115 1.412(11) . ?
C95 C147 1.545(10) . ?
C97 C111 1.433(9) . ?
C97 C146 1.425(9) . ?
C98 H98 0.9500 . ?
C99 H99 0.9500 . ?
C100 C104 1.435(9) . ?
C100 B5 1.574(9) . ?
C102 H102 0.9500 . ?
C102 C130 1.505(11) . ?
C104 B7 1.574(10) . ?
C111 C138 1.358(9) . ?
C111 B7 1.514(11) . ?
C114 H114 0.9500 . ?
C114 C117 1.363(9) . ?
C114 C142 1.326(9) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C116 C143 1.401(11) . ?
C117 C127 1.458(9) . ?
C119 H11A 0.9800 . ?
C119 H11B 0.9800 . ?
C119 H11C 0.9800 . ?
C120 H120 0.9500 . ?
C120 C122 1.401(11) . ?
C120 C143 1.356(11) . ?
C122 C166 1.460(10) . ?
C124 C141 1.407(8) . ?
C124 B4 1.513(10) . ?
C125 H125 0.9500 . ?
C125 C152 1.366(9) . ?
C127 C139 1.389(9) . ?
C129 H129 0.9500 . ?
C129 C130 1.330(10) . ?
C130 H130 0.9500 . ?
C136 H136 0.9500 . ?
C136 C139 1.380(9) . ?
C136 C142 1.401(10) . ?
C137 C163 1.378(9) . ?
C137 C167 1.349(10) . ?
C138 C149 1.460(9) . ?
C139 B8 1.583(12) . ?
C140 H14A 0.9800 . ?
C140 H14B 0.9800 . ?
C140 H14C 0.9800 . ?
C141 H141 0.9500 . ?
C141 C148 1.377(9) . ?
C142 H142 0.9500 . ?
C143 C171 1.525(10) . ?
C144 C146 1.421(10) . ?
C144 C149 1.392(10) . ?
C145 C151 1.451(11) . ?
C145 C156 1.371(11) . ?
C146 H146 0.9500 . ?
C147 H14D 0.9800 . ?
C147 H14E 0.9800 . ?
C147 H14F 0.9800 . ?
C148 H148 0.9500 . ?
C148 C152 1.372(10) . ?
C149 B8 1.526(12) . ?
C151 C158 1.463(14) . ?
C151 C162 1.360(14) . ?
C152 H152 0.9500 . ?
C153 C157 1.501(12) . ?
C153 C161 1.428(11) . ?
C155 H15J 0.9800 . ?
C155 H15K 0.9800 . ?
C155 H15L 0.9800 . ?
C155 C156 1.466(11) . ?
C156 C172 1.338(12) . ?
C157 C170 1.346(12) . ?
C157 B8 1.506(12) . ?
C158 H15M 0.9800 . ?
C158 H15N 0.9800 . ?
C158 H15O 0.9800 . ?
C161 H161 0.9500 . ?
C161 C173 1.404(14) . ?
C162 H162 0.9500 . ?
C162 C175 1.371(15) . ?
C163 C168 1.362(11) . ?
C163 C174 1.565(12) . ?
C166 H16J 0.9800 . ?
C166 H16K 0.9800 . ?
C166 H16L 0.9800 . ?
C167 C169 1.514(11) . ?
C167 C178 1.434(11) . ?
C168 H168 0.9500 . ?
C168 C177 1.304(13) . ?
C169 H16M 0.9800 . ?
C169 H16N 0.9800 . ?
C169 H16O 0.9800 . ?
C170 H170 0.9500 . ?
C170 C176 1.365(12) . ?
C171 H17A 0.9800 . ?
C171 H17B 0.9800 . ?
C171 H17C 0.9800 . ?
C172 H172 0.9500 . ?
C172 C175 1.356(14) . ?
C173 H173 0.9500 . ?
C173 C176 1.304(14) . ?
C174 H17D 0.9800 . ?
C174 H17E 0.9800 . ?
C174 H17F 0.9800 . ?
C175 C179 1.536(15) . ?
C176 H176 0.9500 . ?
C177 C178 1.428(14) . ?
C177 C180 1.663(13) . ?
C178 H178 0.9500 . ?
C179 H17G 0.9800 . ?
C179 H17H 0.9800 . ?
C179 H17I 0.9800 . ?
C180 H18A 0.9800 . ?
C180 H18B 0.9800 . ?
C180 H18C 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
C8 N1 C6 118.4(5) . . ?
C16 N1 C6 118.9(5) . . ?
C16 N1 C8 122.7(5) . . ?
C3 N2 C35 125.0(5) . . ?
C3 N2 C51 110.8(4) . . ?
C51 N2 C35 124.0(5) . . ?
C10 N3 C14 117.1(4) . . ?
C15 N3 C10 123.1(5) . . ?
C15 N3 C14 119.8(5) . . ?
C17 N4 C21 125.8(5) . . ?
C17 N4 C45 126.2(5) . . ?
C21 N4 C45 107.9(4) . . ?
C4 N7 C56 120.0(5) . . ?
C22 N7 C4 122.9(5) . . ?
C22 N7 C56 117.1(5) . . ?
C27 N9 C72 118.5(4) . . ?
C27 N9 C84 123.3(5) . . ?
C84 N9 C72 118.1(5) . . ?
C2 C1 B1 124.2(5) . . ?
C10 C1 C2 116.3(5) . . ?
C10 C1 B1 119.2(5) . . ?
C1 C2 H2 119.2 . . ?
C71 C2 C1 121.6(6) . . ?
C71 C2 H2 119.2 . . ?
N2 C3 C28 108.5(5) . . ?
N2 C3 C41 124.7(5) . . ?
C41 C3 C28 126.7(5) . . ?
C11 C4 N7 121.7(5) . . ?
C11 C4 C59 120.1(6) . . ?
C59 C4 N7 118.0(6) . . ?
C24 C5 H5 118.7 . . ?
C24 C5 C26 122.6(6) . . ?
C26 C5 H5 118.7 . . ?
C46 C6 N1 117.3(5) . . ?
C80 C6 N1 118.6(6) . . ?
C80 C6 C46 123.6(6) . . ?
C8 C7 H7 120.8 . . ?
C15 C7 H7 120.8 . . ?
C15 C7 C8 118.4(5) . . ?
N1 C8 C7 117.3(5) . . ?
C12 C8 N1 119.2(5) . . ?
C12 C8 C7 123.3(5) . . ?
C1 C10 N3 119.7(5) . . ?
C66 C10 N3 120.0(5) . . ?
C66 C10 C1 120.2(5) . . ?
C4 C11 C67 115.8(5) . . ?
C4 C11 B2 118.9(5) . . ?
C67 C11 B2 125.3(6) . . ?
C8 C12 C17 115.5(5) . . ?
C8 C12 B3 122.8(5) . . ?
C17 C12 B3 121.7(5) . . ?
C61 C14 N3 119.1(6) . . ?
C61 C14 C89 120.8(6) . . ?
C89 C14 N3 120.1(5) . . ?
N3 C15 C7 118.4(5) . . ?
N3 C15 C19 120.6(5) . . ?
C19 C15 C7 120.7(6) . . ?
C34 C16 N1 121.4(5) . . ?
C76 C16 N1 117.2(6) . . ?
C76 C16 C34 121.3(6) . . ?
N4 C17 C12 118.5(5) . . ?
N4 C17 C19 118.2(5) . . ?
C12 C17 C19 123.1(5) . . ?
C15 C19 C17 118.7(5) . . ?
C15 C19 B1 120.6(5) . . ?
C17 C19 B1 120.7(5) . . ?
N4 C21 C42 123.8(5) . . ?
N4 C21 C43 109.4(5) . . ?
C43 C21 C42 126.7(5) . . ?
N7 C22 C38 118.9(6) . . ?
C47 C22 N7 117.9(6) . . ?
C47 C22 C38 123.2(6) . . ?
C5 C24 H24 120.6 . . ?
C5 C24 C43 118.9(6) . . ?
C43 C24 H24 120.6 . . ?
C49 C25 H25 118.1 . . ?
C50 C25 H25 118.1 . . ?
C50 C25 C49 123.7(6) . . ?
C5 C26 H26 119.5 . . ?
C42 C26 C5 120.9(6) . . ?
C42 C26 H26 119.5 . . ?
N9 C27 C47 118.4(5) . . ?
C44 C27 N9 119.7(5) . . ?
C44 C27 C47 121.9(5) . . ?
C3 C28 C33 106.3(5) . . ?
C68 C28 C3 116.8(5) . . ?
C68 C28 C33 136.8(6) . . ?
C51 C33 C28 105.7(5) . . ?
C57 C33 C28 137.2(5) . . ?
C57 C33 C51 117.1(5) . . ?
C16 C34 B3 120.3(5) . . ?
C118 C34 C16 116.5(5) . . ?
C118 C34 B3 123.2(6) . . ?
C38 C35 N2 115.5(5) . . ?
C44 C35 N2 116.4(5) . . ?
C44 C35 C38 128.0(5) . . ?
C22 C38 C35 112.9(5) . . ?
C22 C38 B2 123.5(6) . . ?
C35 C38 B2 123.6(6) . . ?
C3 C41 C52 112.8(5) . . ?
C3 C41 B2 113.7(5) . . ?
C52 C41 B2 133.4(5) . . ?
C21 C42 B3 114.8(5) . . ?
C26 C42 C21 113.6(5) . . ?
C26 C42 B3 131.6(6) . . ?
C21 C43 C57 107.8(5) . . ?
C24 C43 C21 117.2(5) . . ?
C24 C43 C57 134.9(6) . . ?
C27 C44 B6 121.9(5) . . ?
C35 C44 C27 115.1(5) . . ?
C35 C44 B6 122.9(5) . . ?
C57 C45 N4 108.7(5) . . ?
C57 C45 C64 130.2(5) . . ?
C64 C45 N4 121.1(5) . . ?
C6 C46 C105 122.2(6) . . ?
C6 C46 C108 118.1(6) . . ?
C108 C46 C105 119.6(6) . . ?
C22 C47 C27 118.5(6) . . ?
C22 C47 H47 120.8 . . ?
C27 C47 H47 120.8 . . ?
C56 C48 C87 117.0(6) . . ?
C56 C48 C123 123.2(6) . . ?
C87 C48 C123 119.5(6) . . ?
C25 C49 C84 115.5(5) . . ?
C25 C49 B6 123.9(6) . . ?
C84 C49 B6 120.6(5) . . ?
C25 C50 H50 121.4 . . ?
C25 C50 C96 117.1(6) . . ?
C96 C50 H50 121.4 . . ?
N2 C51 C33 108.4(4) . . ?
C65 C51 N2 124.8(5) . . ?
C65 C51 C33 126.8(5) . . ?
C41 C52 H52 118.7 . . ?
C41 C52 C109 122.6(5) . . ?
C109 C52 H52 118.7 . . ?
C48 C56 N7 116.1(6) . . ?
C101 C56 N7 123.3(6) . . ?
C101 C56 C48 120.2(6) . . ?
C33 C57 C43 139.3(6) . . ?
C33 C57 C45 114.7(5) . . ?
C45 C57 C43 106.0(5) . . ?
C4 C59 H59 119.4 . . ?
C77 C59 C4 121.2(7) . . ?
C77 C59 H59 119.4 . . ?
C14 C61 C121 120.6(6) . . ?
C107 C61 C14 117.5(6) . . ?
C107 C61 C121 121.7(6) . . ?
C45 C64 C65 113.8(5) . . ?
C45 C64 B1 115.7(5) . . ?
C65 C64 B1 129.9(5) . . ?
C51 C65 C64 116.2(5) . . ?
C51 C65 B6 114.1(5) . . ?
C64 C65 B6 129.4(5) . . ?
C10 C66 H66 118.9 . . ?
C10 C66 C113 122.3(6) . . ?
C113 C66 H66 118.9 . . ?
C11 C67 H67 118.4 . . ?
C92 C67 C11 123.1(7) . . ?
C92 C67 H67 118.4 . . ?
C28 C68 H68 120.0 . . ?
C28 C68 C109 120.0(6) . . ?
C109 C68 H68 120.0 . . ?
C72 C70 C128 116.5(7) . . ?
C72 C70 C135 121.4(6) . . ?
C128 C70 C135 122.1(6) . . ?
C2 C71 H71 119.2 . . ?
C2 C71 C113 121.6(6) . . ?
C113 C71 H71 119.2 . . ?
C70 C72 N9 117.4(5) . . ?
C73 C72 N9 118.0(5) . . ?
C73 C72 C70 124.5(6) . . ?
C72 C73 C103 123.1(6) . . ?
C72 C73 C106 117.3(6) . . ?
C106 C73 C103 119.5(6) . . ?
C16 C76 H76 119.6 . . ?
C112 C76 C16 120.7(7) . . ?
C112 C76 H76 119.6 . . ?
C59 C77 H77 119.1 . . ?
C92 C77 C59 121.8(7) . . ?
C92 C77 H77 119.1 . . ?
C88 C79 H79 118.7 . . ?
C101 C79 H79 118.7 . . ?
C101 C79 C88 122.6(7) . . ?
C6 C80 C93 114.6(6) . . ?
C6 C80 C131 124.1(6) . . ?
C93 C80 C131 121.3(6) . . ?
C49 C84 N9 119.5(5) . . ?
C110 C84 N9 119.3(5) . . ?
C110 C84 C49 121.2(6) . . ?
C48 C87 H87 119.2 . . ?
C88 C87 C48 121.6(7) . . ?
C88 C87 H87 119.2 . . ?
C79 C88 C150 121.4(6) . . ?
C87 C88 C79 117.4(6) . . ?
C87 C88 C150 121.3(7) . . ?
C14 C89 C154 119.6(6) . . ?
C134 C89 C14 117.3(6) . . ?
C134 C89 C154 123.1(6) . . ?
C93 C91 C108 120.0(7) . . ?
C93 C91 C159 121.6(8) . . ?
C108 C91 C159 117.6(8) . . ?
C67 C92 H92 121.0 . . ?
C77 C92 C67 118.0(7) . . ?
C77 C92 H92 121.0 . . ?
C80 C93 H93 118.1 . . ?
C91 C93 C80 123.8(7) . . ?
C91 C93 H93 118.1 . . ?
C50 C96 H96 119.1 . . ?
C110 C96 C50 121.7(6) . . ?
C110 C96 H96 119.1 . . ?
C56 C101 C165 116.2(6) . . ?
C79 C101 C56 121.2(7) . . ?
C79 C101 C165 122.5(7) . . ?
C73 C103 H10A 109.5 . . ?
C73 C103 H10B 109.5 . . ?
C73 C103 H10C 109.5 . . ?
H10A C103 H10B 109.5 . . ?
H10A C103 H10C 109.5 . . ?
H10B C103 H10C 109.5 . . ?
C46 C105 H10D 109.5 . . ?
C46 C105 H10E 109.5 . . ?
C46 C105 H10F 109.5 . . ?
H10D C105 H10E 109.5 . . ?
H10D C105 H10F 109.5 . . ?
H10E C105 H10F 109.5 . . ?
C73 C106 H106 119.2 . . ?
C73 C106 C132 121.7(7) . . ?
C132 C106 H106 119.2 . . ?
C61 C107 H107 118.4 . . ?
C126 C107 C61 123.3(6) . . ?
C126 C107 H107 118.4 . . ?
C46 C108 H108 120.3 . . ?
C91 C108 C46 119.3(7) . . ?
C91 C108 H108 120.3 . . ?
C52 C109 H109 119.6 . . ?
C68 C109 C52 120.8(6) . . ?
C68 C109 H109 119.6 . . ?
C84 C110 H110 119.7 . . ?
C96 C110 C84 120.5(6) . . ?
C96 C110 H110 119.7 . . ?
C76 C112 H112 119.1 . . ?
C76 C112 C133 121.9(6) . . ?
C133 C112 H112 119.1 . . ?
C66 C113 H113 121.2 . . ?
C71 C113 C66 117.6(6) . . ?
C71 C113 H113 121.2 . . ?
C34 C118 H118 119.1 . . ?
C34 C118 C133 121.8(6) . . ?
C133 C118 H118 119.1 . . ?
C61 C121 H12A 109.5 . . ?
C61 C121 H12B 109.5 . . ?
C61 C121 H12C 109.5 . . ?
H12A C121 H12B 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
C48 C123 H12D 109.5 . . ?
C48 C123 H12E 109.5 . . ?
C48 C123 H12F 109.5 . . ?
H12D C123 H12E 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C107 C126 C134 117.6(6) . . ?
C107 C126 C160 119.8(6) . . ?
C134 C126 C160 122.2(6) . . ?
C70 C128 H128 119.3 . . ?
C132 C128 C70 121.4(7) . . ?
C132 C128 H128 119.3 . . ?
C80 C131 H13A 109.5 . . ?
C80 C131 H13B 109.5 . . ?
C80 C131 H13C 109.5 . . ?
H13A C131 H13B 109.5 . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?
C106 C132 C164 121.0(7) . . ?
C128 C132 C106 118.6(7) . . ?
C128 C132 C164 120.4(7) . . ?
C112 C133 C118 117.7(6) . . ?
C112 C133 H133 121.2 . . ?
C118 C133 H133 121.2 . . ?
C89 C134 C126 123.1(6) . . ?
C89 C134 H134 118.4 . . ?
C126 C134 H134 118.4 . . ?
C70 C135 H13D 109.5 . . ?
C70 C135 H13E 109.5 . . ?
C70 C135 H13F 109.5 . . ?
H13D C135 H13E 109.5 . . ?
H13D C135 H13F 109.5 . . ?
H13E C135 H13F 109.5 . . ?
C88 C150 H15A 109.5 . . ?
C88 C150 H15B 109.5 . . ?
C88 C150 H15C 109.5 . . ?
H15A C150 H15B 109.5 . . ?
H15A C150 H15C 109.5 . . ?
H15B C150 H15C 109.5 . . ?
C89 C154 H15D 109.5 . . ?
C89 C154 H15E 109.5 . . ?
C89 C154 H15F 109.5 . . ?
H15D C154 H15E 109.5 . . ?
H15D C154 H15F 109.5 . . ?
H15E C154 H15F 109.5 . . ?
C91 C159 H15G 109.5 . . ?
C91 C159 H15H 109.5 . . ?
C91 C159 H15I 109.5 . . ?
H15G C159 H15H 109.5 . . ?
H15G C159 H15I 109.5 . . ?
H15H C159 H15I 109.5 . . ?
C126 C160 H16A 109.5 . . ?
C126 C160 H16B 109.5 . . ?
C126 C160 H16C 109.5 . . ?
H16A C160 H16B 109.5 . . ?
H16A C160 H16C 109.5 . . ?
H16B C160 H16C 109.5 . . ?
C132 C164 H16D 109.5 . . ?
C132 C164 H16E 109.5 . . ?
C132 C164 H16F 109.5 . . ?
H16D C164 H16E 109.5 . . ?
H16D C164 H16F 109.5 . . ?
H16E C164 H16F 109.5 . . ?
C101 C165 H16G 109.5 . . ?
C101 C165 H16H 109.5 . . ?
C101 C165 H16I 109.5 . . ?
H16G C165 H16H 109.5 . . ?
H16G C165 H16I 109.5 . . ?
H16H C165 H16I 109.5 . . ?
C1 B1 C19 114.1(5) . . ?
C1 B1 C64 129.9(5) . . ?
C19 B1 C64 115.6(5) . . ?
C11 B2 C41 129.0(5) . . ?
C38 B2 C11 113.6(6) . . ?
C38 B2 C41 117.4(6) . . ?
C12 B3 C34 113.6(5) . . ?
C12 B3 C42 115.4(5) . . ?
C34 B3 C42 130.9(6) . . ?
C44 B6 C65 114.9(5) . . ?
C49 B6 C44 113.1(5) . . ?
C49 B6 C65 131.9(6) . . ?
C18 N5 C13 125.7(5) . . ?
C18 N5 C83 125.4(5) . . ?
C83 N5 C13 108.9(5) . . ?
C23 N6 C30 121.5(5) . . ?
C23 N6 C39 117.3(5) . . ?
C30 N6 C39 120.3(5) . . ?
C60 N8 C69 123.9(5) . . ?
C60 N8 C78 115.7(5) . . ?
C69 N8 C78 119.7(5) . . ?
C82 N10 C137 116.8(6) . . ?
C97 N10 C82 122.8(6) . . ?
C97 N10 C137 120.3(6) . . ?
C75 N11 C127 112.3(5) . . ?
C75 N11 C138 122.9(6) . . ?
C127 N11 C138 124.2(6) . . ?
C144 N12 C145 122.4(7) . . ?
C144 N12 C153 121.3(7) . . ?
C153 N12 C145 116.2(6) . . ?
C13 C9 C36 111.4(6) . . ?
C13 C9 B4 117.6(5) . . ?
C36 C9 B4 131.0(6) . . ?
N5 C13 C9 122.2(5) . . ?
C58 C13 N5 110.4(5) . . ?
C58 C13 C9 127.5(5) . . ?
N5 C18 C31 115.5(5) . . ?
N5 C18 C40 115.8(5) . . ?
C40 C18 C31 128.5(6) . . ?
C30 C20 C54 117.6(5) . . ?
C30 C20 B5 119.2(6) . . ?
C54 C20 B5 123.3(6) . . ?
N6 C23 C55 118.9(6) . . ?
C31 C23 N6 120.4(6) . . ?
C31 C23 C55 120.7(5) . . ?
C36 C29 H29 119.9 . . ?
C53 C29 H29 119.9 . . ?
C53 C29 C36 120.2(6) . . ?
N6 C30 C63 118.7(6) . . ?
C20 C30 N6 121.7(5) . . ?
C20 C30 C63 119.5(6) . . ?
C18 C31 B5 122.4(6) . . ?
C23 C31 C18 115.4(5) . . ?
C23 C31 B5 122.2(5) . . ?
C74 C32 H32 118.2 . . ?
C102 C32 H32 118.2 . . ?
C102 C32 C74 123.5(6) . . ?
C9 C36 H36 118.3 . . ?
C29 C36 C9 123.3(6) . . ?
C29 C36 H36 118.3 . . ?
C78 C37 C94 121.1(6) . . ?
C115 C37 C78 119.2(6) . . ?
C115 C37 C94 119.7(6) . . ?
C85 C39 N6 118.9(6) . . ?
C85 C39 C122 123.3(6) . . ?
C122 C39 N6 117.8(6) . . ?
C18 C40 C60 112.5(5) . . ?
C18 C40 B4 124.7(6) . . ?
C60 C40 B4 122.7(6) . . ?
C29 C53 H53 119.7 . . ?
C29 C53 C58 120.7(6) . . ?
C58 C53 H53 119.7 . . ?
C20 C54 H54 119.2 . . ?
C86 C54 C20 121.6(6) . . ?
C86 C54 H54 119.2 . . ?
C23 C55 H55 119.3 . . ?
C60 C55 C23 121.3(6) . . ?
C60 C55 H55 119.3 . . ?
C13 C58 C53 116.7(6) . . ?
C13 C58 C90 106.7(5) . . ?
C53 C58 C90 136.6(6) . . ?
N8 C60 C40 118.3(5) . . ?
N8 C60 C55 120.6(6) . . ?
C55 C60 C40 121.1(6) . . ?
C78 C62 C99 118.9(6) . . ?
C78 C62 C140 121.4(6) . . ?
C99 C62 C140 119.6(6) . . ?
C30 C63 H63 120.2 . . ?
C98 C63 C30 119.7(7) . . ?
C98 C63 H63 120.2 . . ?
N8 C69 C124 121.6(5) . . ?
N8 C69 C125 118.7(5) . . ?
C125 C69 C124 119.5(5) . . ?
C32 C74 C82 119.1(7) . . ?
C32 C74 B7 123.9(7) . . ?
C82 C74 B7 116.9(7) . . ?
N11 C75 C81 106.6(6) . . ?
N11 C75 C104 124.0(6) . . ?
C104 C75 C81 129.4(6) . . ?
C37 C78 N8 117.9(5) . . ?
C62 C78 N8 119.0(6) . . ?
C62 C78 C37 122.7(6) . . ?
C75 C81 C117 109.1(6) . . ?
C90 C81 C75 115.3(6) . . ?
C90 C81 C117 135.6(6) . . ?
N10 C82 C74 123.2(7) . . ?
N10 C82 C129 120.6(6) . . ?
C74 C82 C129 116.1(7) . . ?
N5 C83 C90 108.0(5) . . ?
C100 C83 N5 124.7(6) . . ?
C100 C83 C90 127.3(6) . . ?
C39 C85 C119 121.8(6) . . ?
C116 C85 C39 115.9(7) . . ?
C116 C85 C119 122.2(7) . . ?
C54 C86 H86 121.2 . . ?
C98 C86 C54 117.6(7) . . ?
C98 C86 H86 121.2 . . ?
C81 C90 C58 138.6(6) . . ?
C81 C90 C83 115.5(5) . . ?
C83 C90 C58 105.9(5) . . ?
C37 C94 H94A 109.5 . . ?
C37 C94 H94B 109.5 . . ?
C37 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C99 C95 C115 121.3(7) . . ?
C99 C95 C147 115.7(7) . . ?
C115 C95 C147 121.4(7) . . ?
N10 C97 C111 120.5(6) . . ?
N10 C97 C146 119.5(7) . . ?
C146 C97 C111 120.0(7) . . ?
C63 C98 H98 118.1 . . ?
C86 C98 C63 123.8(6) . . ?
C86 C98 H98 118.1 . . ?
C62 C99 C95 119.4(7) . . ?
C62 C99 H99 120.3 . . ?
C95 C99 H99 120.3 . . ?
C83 C100 C104 116.4(6) . . ?
C83 C100 B5 112.6(5) . . ?
C104 C100 B5 130.9(6) . . ?
C32 C102 H102 121.1 . . ?
C32 C102 C130 117.8(7) . . ?
C130 C102 H102 121.1 . . ?
C75 C104 C100 114.6(6) . . ?
C75 C104 B7 116.3(6) . . ?
C100 C104 B7 129.0(7) . . ?
C97 C111 B7 119.8(7) . . ?
C138 C111 C97 116.9(6) . . ?
C138 C111 B7 123.3(6) . . ?
C117 C114 H114 119.7 . . ?
C142 C114 H114 119.7 . . ?
C142 C114 C117 120.6(7) . . ?
C37 C115 C95 118.3(7) . . ?
C37 C115 H115 120.8 . . ?
C95 C115 H115 120.8 . . ?
C85 C116 H116 118.2 . . ?
C85 C116 C143 123.5(7) . . ?
C143 C116 H116 118.2 . . ?
C81 C117 C127 104.4(6) . . ?
C114 C117 C81 139.6(7) . . ?
C114 C117 C127 115.5(7) . . ?
C85 C119 H11A 109.5 . . ?
C85 C119 H11B 109.5 . . ?
C85 C119 H11C 109.5 . . ?
H11A C119 H11B 109.5 . . ?
H11A C119 H11C 109.5 . . ?
H11B C119 H11C 109.5 . . ?
C122 C120 H120 118.9 . . ?
C143 C120 H120 118.9 . . ?
C143 C120 C122 122.2(8) . . ?
C39 C122 C166 122.9(7) . . ?
C120 C122 C39 116.3(7) . . ?
C120 C122 C166 120.8(7) . . ?
C69 C124 B4 119.6(6) . . ?
C141 C124 C69 113.5(6) . . ?
C141 C124 B4 126.7(6) . . ?
C69 C125 H125 118.5 . . ?
C152 C125 C69 123.0(6) . . ?
C152 C125 H125 118.5 . . ?
N11 C127 C117 107.4(6) . . ?
N11 C127 C139 128.0(6) . . ?
C139 C127 C117 124.6(7) . . ?
C82 C129 H129 117.5 . . ?
C130 C129 C82 125.0(7) . . ?
C130 C129 H129 117.5 . . ?
C102 C130 H130 121.0 . . ?
C129 C130 C102 117.9(7) . . ?
C129 C130 H130 121.0 . . ?
C139 C136 H136 119.9 . . ?
C139 C136 C142 120.3(7) . . ?
C142 C136 H136 119.9 . . ?
C163 C137 N10 117.8(7) . . ?
C167 C137 N10 117.5(6) . . ?
C167 C137 C163 124.6(7) . . ?
N11 C138 C149 114.8(6) . . ?
C111 C138 N11 118.3(6) . . ?
C111 C138 C149 126.9(7) . . ?
C127 C139 B8 114.0(7) . . ?
C136 C139 C127 115.0(7) . . ?
C136 C139 B8 130.9(7) . . ?
C62 C140 H14A 109.5 . . ?
C62 C140 H14B 109.5 . . ?
C62 C140 H14C 109.5 . . ?
H14A C140 H14B 109.5 . . ?
H14A C140 H14C 109.5 . . ?
H14B C140 H14C 109.5 . . ?
C124 C141 H141 117.1 . . ?
C148 C141 C124 125.8(6) . . ?
C148 C141 H141 117.1 . . ?
C114 C142 C136 123.8(8) . . ?
C114 C142 H142 118.1 . . ?
C136 C142 H142 118.1 . . ?
C116 C143 C171 120.6(9) . . ?
C120 C143 C116 118.7(7) . . ?
C120 C143 C171 120.7(9) . . ?
N12 C144 C146 115.2(7) . . ?
N12 C144 C149 121.4(7) . . ?
C149 C144 C146 123.5(7) . . ?
N12 C145 C151 115.1(9) . . ?
C156 C145 N12 120.7(6) . . ?
C156 C145 C151 123.4(8) . . ?
C97 C146 H146 120.4 . . ?
C144 C146 C97 119.2(7) . . ?
C144 C146 H146 120.4 . . ?
C95 C147 H14D 109.5 . . ?
C95 C147 H14E 109.5 . . ?
C95 C147 H14F 109.5 . . ?
H14D C147 H14E 109.5 . . ?
H14D C147 H14F 109.5 . . ?
H14E C147 H14F 109.5 . . ?
C141 C148 H148 120.0 . . ?
C152 C148 C141 120.0(6) . . ?
C152 C148 H148 120.0 . . ?
C138 C149 B8 123.5(6) . . ?
C144 C149 C138 113.4(6) . . ?
C144 C149 B8 123.0(6) . . ?
C145 C151 C158 121.6(9) . . ?
C162 C151 C145 114.1(10) . . ?
C162 C151 C158 124.3(9) . . ?
C125 C152 C148 118.2(7) . . ?
C125 C152 H152 120.9 . . ?
C148 C152 H152 120.9 . . ?
N12 C153 C157 122.4(7) . . ?
N12 C153 C161 118.3(8) . . ?
C161 C153 C157 119.3(9) . . ?
H15J C155 H15K 109.5 . . ?
H15J C155 H15L 109.5 . . ?
H15K C155 H15L 109.5 . . ?
C156 C155 H15J 109.5 . . ?
C156 C155 H15K 109.5 . . ?
C156 C155 H15L 109.5 . . ?
C145 C156 C155 120.9(7) . . ?
C172 C156 C145 112.4(9) . . ?
C172 C156 C155 126.7(10) . . ?
C153 C157 B8 116.7(8) . . ?
C170 C157 C153 112.7(7) . . ?
C170 C157 B8 130.6(8) . . ?
C151 C158 H15M 109.5 . . ?
C151 C158 H15N 109.5 . . ?
C151 C158 H15O 109.5 . . ?
H15M C158 H15N 109.5 . . ?
H15M C158 H15O 109.5 . . ?
H15N C158 H15O 109.5 . . ?
C153 C161 H161 120.6 . . ?
C173 C161 C153 118.8(9) . . ?
C173 C161 H161 120.6 . . ?
C151 C162 H162 117.0 . . ?
C151 C162 C175 126.0(9) . . ?
C175 C162 H162 117.0 . . ?
C137 C163 C174 123.1(7) . . ?
C168 C163 C137 118.0(8) . . ?
C168 C163 C174 118.8(7) . . ?
C122 C166 H16J 109.5 . . ?
C122 C166 H16K 109.5 . . ?
C122 C166 H16L 109.5 . . ?
H16J C166 H16K 109.5 . . ?
H16J C166 H16L 109.5 . . ?
H16K C166 H16L 109.5 . . ?
C137 C167 C169 122.5(7) . . ?
C137 C167 C178 117.1(8) . . ?
C178 C167 C169 120.4(8) . . ?
C163 C168 H168 120.0 . . ?
C177 C168 C163 120.1(8) . . ?
C177 C168 H168 120.0 . . ?
C167 C169 H16M 109.5 . . ?
C167 C169 H16N 109.5 . . ?
C167 C169 H16O 109.5 . . ?
H16M C169 H16N 109.5 . . ?
H16M C169 H16O 109.5 . . ?
H16N C169 H16O 109.5 . . ?
C157 C170 H170 116.3 . . ?
C157 C170 C176 127.4(10) . . ?
C176 C170 H170 116.3 . . ?
C143 C171 H17A 109.5 . . ?
C143 C171 H17B 109.5 . . ?
C143 C171 H17C 109.5 . . ?
H17A C171 H17B 109.5 . . ?
H17A C171 H17C 109.5 . . ?
H17B C171 H17C 109.5 . . ?
C156 C172 H172 114.6 . . ?
C156 C172 C175 130.8(13) . . ?
C175 C172 H172 114.6 . . ?
C161 C173 H173 119.5 . . ?
C176 C173 C161 121.0(9) . . ?
C176 C173 H173 119.5 . . ?
C163 C174 H17D 109.5 . . ?
C163 C174 H17E 109.5 . . ?
C163 C174 H17F 109.5 . . ?
H17D C174 H17E 109.5 . . ?
H17D C174 H17F 109.5 . . ?
H17E C174 H17F 109.5 . . ?
C162 C175 C179 123.0(12) . . ?
C172 C175 C162 112.1(11) . . ?
C172 C175 C179 124.6(14) . . ?
C170 C176 H176 119.8 . . ?
C173 C176 C170 120.4(11) . . ?
C173 C176 H176 119.8 . . ?
C168 C177 C178 123.8(9) . . ?
C168 C177 C180 122.2(10) . . ?
C178 C177 C180 113.5(10) . . ?
C167 C178 H178 122.1 . . ?
C177 C178 C167 115.8(9) . . ?
C177 C178 H178 122.1 . . ?
C175 C179 H17G 109.5 . . ?
C175 C179 H17H 109.5 . . ?
C175 C179 H17I 109.5 . . ?
H17G C179 H17H 109.5 . . ?
H17G C179 H17I 109.5 . . ?
H17H C179 H17I 109.5 . . ?
C177 C180 H18A 109.5 . . ?
C177 C180 H18B 109.5 . . ?
C177 C180 H18C 109.5 . . ?
H18A C180 H18B 109.5 . . ?
H18A C180 H18C 109.5 . . ?
H18B C180 H18C 109.5 . . ?
C40 B4 C9 114.0(6) . . ?
C124 B4 C9 132.8(6) . . ?
C124 B4 C40 113.2(6) . . ?
C20 B5 C100 130.2(6) . . ?
C31 B5 C20 112.2(5) . . ?
C31 B5 C100 117.1(5) . . ?
C74 B7 C104 132.0(8) . . ?
C74 B7 C111 115.1(7) . . ?
C111 B7 C104 112.9(7) . . ?
C149 B8 C139 115.4(7) . . ?
C157 B8 C139 129.4(8) . . ?
C157 B8 C149 115.1(7) . . ?

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 C6 C46 C105 -7.4(9) . . . . ?
N1 C6 C46 C108 174.7(5) . . . . ?
N1 C6 C80 C93 -175.5(5) . . . . ?
N1 C6 C80 C131 6.0(9) . . . . ?
N1 C8 C12 C17 -176.5(5) . . . . ?
N1 C8 C12 B3 2.6(8) . . . . ?
N1 C16 C34 C118 178.9(6) . . . . ?
N1 C16 C34 B3 -0.5(8) . . . . ?
N1 C16 C76 C112 -178.2(6) . . . . ?
N2 C3 C28 C33 -2.4(6) . . . . ?
N2 C3 C28 C68 178.2(5) . . . . ?
N2 C3 C41 C52 -178.8(5) . . . . ?
N2 C3 C41 B2 0.7(7) . . . . ?
N2 C35 C38 C22 -179.6(4) . . . . ?
N2 C35 C38 B2 2.2(7) . . . . ?
N2 C35 C44 C27 -175.6(5) . . . . ?
N2 C35 C44 B6 1.1(7) . . . . ?
N2 C51 C65 C64 -172.1(5) . . . . ?
N2 C51 C65 B6 13.8(8) . . . . ?
N3 C10 C66 C113 173.5(6) . . . . ?
N3 C14 C61 C107 179.9(5) . . . . ?
N3 C14 C61 C121 5.7(8) . . . . ?
N3 C14 C89 C134 -180.0(6) . . . . ?
N3 C14 C89 C154 -1.9(10) . . . . ?
N3 C15 C19 C17 172.9(5) . . . . ?
N3 C15 C19 B1 -8.9(9) . . . . ?
N4 C17 C19 C15 -178.6(5) . . . . ?
N4 C17 C19 B1 3.2(8) . . . . ?
N4 C21 C42 C26 178.1(5) . . . . ?
N4 C21 C42 B3 -1.2(8) . . . . ?
N4 C21 C43 C24 -176.8(5) . . . . ?
N4 C21 C43 C57 -0.2(6) . . . . ?
N4 C45 C57 C33 -176.5(5) . . . . ?
N4 C45 C57 C43 2.7(6) . . . . ?
N4 C45 C64 C65 -173.3(5) . . . . ?
N4 C45 C64 B1 14.8(7) . . . . ?
N7 C4 C11 C67 173.0(5) . . . . ?
N7 C4 C11 B2 -7.2(8) . . . . ?
N7 C4 C59 C77 -173.6(6) . . . . ?
N7 C22 C38 C35 176.4(5) . . . . ?
N7 C22 C38 B2 -5.3(8) . . . . ?
N7 C22 C47 C27 179.7(5) . . . . ?
N7 C56 C101 C79 -173.4(6) . . . . ?
N7 C56 C101 C165 1.9(10) . . . . ?
N9 C27 C44 C35 173.0(5) . . . . ?
N9 C27 C44 B6 -3.7(8) . . . . ?
N9 C27 C47 C22 -173.7(5) . . . . ?
N9 C72 C73 C103 -2.2(9) . . . . ?
N9 C72 C73 C106 179.0(5) . . . . ?
N9 C84 C110 C96 179.4(6) . . . . ?
C1 C2 C71 C113 -1.2(10) . . . . ?
C1 C10 C66 C113 -6.8(10) . . . . ?
C2 C1 C10 N3 -172.9(5) . . . . ?
C2 C1 C10 C66 7.4(8) . . . . ?
C2 C1 B1 C19 159.2(5) . . . . ?
C2 C1 B1 C64 -12.5(10) . . . . ?
C2 C71 C113 C66 2.2(10) . . . . ?
C3 N2 C35 C38 -1.4(7) . . . . ?
C3 N2 C35 C44 175.3(5) . . . . ?
C3 N2 C51 C33 -4.1(6) . . . . ?
C3 N2 C51 C65 177.1(5) . . . . ?
C3 C28 C33 C51 -0.1(6) . . . . ?
C3 C28 C33 C57 -179.7(6) . . . . ?
C3 C28 C68 C109 2.8(8) . . . . ?
C3 C41 C52 C109 -1.5(8) . . . . ?
C3 C41 B2 C11 -179.9(5) . . . . ?
C3 C41 B2 C38 0.1(7) . . . . ?
C4 N7 C22 C38 4.4(8) . . . . ?
C4 N7 C22 C47 -174.4(5) . . . . ?
C4 N7 C56 C48 83.3(7) . . . . ?
C4 N7 C56 C101 -104.6(7) . . . . ?
C4 C11 C67 C92 1.4(9) . . . . ?
C4 C11 B2 C38 5.9(8) . . . . ?
C4 C11 B2 C41 -174.2(6) . . . . ?
C4 C59 C77 C92 -0.4(11) . . . . ?
C5 C24 C43 C21 -2.1(8) . . . . ?
C5 C24 C43 C57 -177.5(6) . . . . ?
C5 C26 C42 C21 -0.9(8) . . . . ?
C5 C26 C42 B3 178.4(6) . . . . ?
C6 N1 C8 C7 2.8(8) . . . . ?
C6 N1 C8 C12 178.8(5) . . . . ?
C6 N1 C16 C34 -179.9(5) . . . . ?
C6 N1 C16 C76 -3.3(8) . . . . ?
C6 C46 C108 C91 -4.2(9) . . . . ?
C6 C80 C93 C91 6.7(10) . . . . ?
C7 C8 C12 C17 -0.7(8) . . . . ?
C7 C8 C12 B3 178.4(5) . . . . ?
C7 C15 C19 C17 -1.1(8) . . . . ?
C7 C15 C19 B1 177.2(5) . . . . ?
C8 N1 C6 C46 -88.5(7) . . . . ?
C8 N1 C6 C80 83.2(7) . . . . ?
C8 N1 C16 C34 0.0(8) . . . . ?
C8 N1 C16 C76 176.5(5) . . . . ?
C8 C7 C15 N3 -169.7(5) . . . . ?
C8 C7 C15 C19 4.3(8) . . . . ?
C8 C12 C17 N4 179.3(5) . . . . ?
C8 C12 C17 C19 4.3(8) . . . . ?
C8 C12 B3 C34 -3.0(8) . . . . ?
C8 C12 B3 C42 180.0(5) . . . . ?
C10 N3 C14 C61 -96.0(6) . . . . ?
C10 N3 C14 C89 84.8(7) . . . . ?
C10 N3 C15 C7 168.0(5) . . . . ?
C10 N3 C15 C19 -6.0(8) . . . . ?
C10 C1 C2 C71 -3.6(9) . . . . ?
C10 C1 B1 C19 -13.5(8) . . . . ?
C10 C1 B1 C64 174.8(6) . . . . ?
C10 C66 C113 C71 1.8(11) . . . . ?
C11 C4 C59 C77 1.6(10) . . . . ?
C11 C67 C92 C77 -0.2(9) . . . . ?
C12 C17 C19 C15 -3.5(8) . . . . ?
C12 C17 C19 B1 178.3(5) . . . . ?
C14 N3 C10 C1 -172.5(5) . . . . ?
C14 N3 C10 C66 7.2(8) . . . . ?
C14 N3 C15 C7 -9.0(8) . . . . ?
C14 N3 C15 C19 177.0(5) . . . . ?
C14 C61 C107 C126 3.9(9) . . . . ?
C14 C89 C134 C126 -3.7(11) . . . . ?
C15 N3 C10 C1 10.4(8) . . . . ?
C15 N3 C10 C66 -169.9(6) . . . . ?
C15 N3 C14 C61 81.2(7) . . . . ?
C15 N3 C14 C89 -98.0(7) . . . . ?
C15 C7 C8 N1 172.3(5) . . . . ?
C15 C7 C8 C12 -3.5(9) . . . . ?
C15 C19 B1 C1 18.0(8) . . . . ?
C15 C19 B1 C64 -169.0(5) . . . . ?
C16 N1 C6 C46 91.3(7) . . . . ?
C16 N1 C6 C80 -97.0(6) . . . . ?
C16 N1 C8 C7 -177.0(5) . . . . ?
C16 N1 C8 C12 -1.0(8) . . . . ?
C16 C34 C118 C133 -3.1(10) . . . . ?
C16 C34 B3 C12 1.9(8) . . . . ?
C16 C34 B3 C42 178.4(6) . . . . ?
C16 C76 C112 C133 1.3(10) . . . . ?
C17 N4 C21 C42 0.5(9) . . . . ?
C17 N4 C21 C43 179.1(5) . . . . ?
C17 N4 C45 C57 179.8(5) . . . . ?
C17 N4 C45 C64 -2.0(8) . . . . ?
C17 C12 B3 C34 176.1(5) . . . . ?
C17 C12 B3 C42 -1.0(8) . . . . ?
C17 C19 B1 C1 -163.8(5) . . . . ?
C17 C19 B1 C64 9.2(8) . . . . ?
C21 N4 C17 C12 0.1(8) . . . . ?
C21 N4 C17 C19 175.4(5) . . . . ?
C21 N4 C45 C57 -2.9(6) . . . . ?
C21 N4 C45 C64 175.3(5) . . . . ?
C21 C42 B3 C12 1.4(7) . . . . ?
C21 C42 B3 C34 -175.0(6) . . . . ?
C21 C43 C57 C33 177.3(7) . . . . ?
C21 C43 C57 C45 -1.6(6) . . . . ?
C22 N7 C4 C11 2.1(8) . . . . ?
C22 N7 C4 C59 177.2(5) . . . . ?
C22 N7 C56 C48 -96.9(7) . . . . ?
C22 N7 C56 C101 75.1(8) . . . . ?
C22 C38 B2 C11 0.3(8) . . . . ?
C22 C38 B2 C41 -179.6(5) . . . . ?
C24 C5 C26 C42 0.5(9) . . . . ?
C24 C43 C57 C33 -6.9(12) . . . . ?
C24 C43 C57 C45 174.2(6) . . . . ?
C25 C49 C84 N9 -177.9(5) . . . . ?
C25 C49 C84 C110 3.8(8) . . . . ?
C25 C49 B6 C44 168.4(5) . . . . ?
C25 C49 B6 C65 -6.5(10) . . . . ?
C25 C50 C96 C110 5.2(10) . . . . ?
C26 C5 C24 C43 1.1(9) . . . . ?
C26 C42 B3 C12 -177.8(6) . . . . ?
C26 C42 B3 C34 5.8(10) . . . . ?
C27 N9 C72 C70 -96.7(6) . . . . ?
C27 N9 C72 C73 84.4(7) . . . . ?
C27 N9 C84 C49 7.8(8) . . . . ?
C27 N9 C84 C110 -173.8(5) . . . . ?
C27 C44 B6 C49 13.4(7) . . . . ?
C27 C44 B6 C65 -170.7(5) . . . . ?
C28 C3 C41 C52 0.8(8) . . . . ?
C28 C3 C41 B2 -179.7(5) . . . . ?
C28 C33 C51 N2 2.5(6) . . . . ?
C28 C33 C51 C65 -178.8(5) . . . . ?
C28 C33 C57 C43 -7.1(12) . . . . ?
C28 C33 C57 C45 171.7(6) . . . . ?
C28 C68 C109 C52 -3.6(9) . . . . ?
C33 C28 C68 C109 -176.4(6) . . . . ?
C33 C51 C65 C64 9.3(8) . . . . ?
C33 C51 C65 B6 -164.8(5) . . . . ?
C34 C16 C76 C112 -1.6(9) . . . . ?
C34 C118 C133 C112 2.9(11) . . . . ?
C35 N2 C3 C28 -179.7(5) . . . . ?
C35 N2 C3 C41 -0.1(8) . . . . ?
C35 N2 C51 C33 179.6(5) . . . . ?
C35 N2 C51 C65 0.8(8) . . . . ?
C35 C38 B2 C11 178.4(5) . . . . ?
C35 C38 B2 C41 -1.5(8) . . . . ?
C35 C44 B6 C49 -163.0(5) . . . . ?
C35 C44 B6 C65 12.8(8) . . . . ?
C38 C22 C47 C27 1.0(8) . . . . ?
C38 C35 C44 C27 0.6(8) . . . . ?
C38 C35 C44 B6 177.3(5) . . . . ?
C41 C3 C28 C33 178.0(5) . . . . ?
C41 C3 C28 C68 -1.4(8) . . . . ?
C41 C52 C109 C68 3.0(9) . . . . ?
C42 C21 C43 C24 1.8(8) . . . . ?
C42 C21 C43 C57 178.4(5) . . . . ?
C43 C21 C42 C26 -0.3(8) . . . . ?
C43 C21 C42 B3 -179.7(5) . . . . ?
C44 C27 C47 C22 4.5(8) . . . . ?
C44 C35 C38 C22 4.2(8) . . . . ?
C44 C35 C38 B2 -174.1(5) . . . . ?
C45 N4 C17 C12 176.9(5) . . . . ?
C45 N4 C17 C19 -7.8(8) . . . . ?
C45 N4 C21 C42 -176.8(5) . . . . ?
C45 N4 C21 C43 1.9(6) . . . . ?
C45 C64 C65 C51 -11.0(7) . . . . ?
C45 C64 C65 B6 162.0(5) . . . . ?
C45 C64 B1 C1 153.9(6) . . . . ?
C45 C64 B1 C19 -17.7(7) . . . . ?
C46 C6 C80 C93 -4.4(9) . . . . ?
C46 C6 C80 C131 177.1(6) . . . . ?
C47 C22 C38 C35 -4.9(8) . . . . ?
C47 C22 C38 B2 173.4(5) . . . . ?
C47 C27 C44 C35 -5.1(8) . . . . ?
C47 C27 C44 B6 178.1(5) . . . . ?
C48 C56 C101 C79 -1.7(10) . . . . ?
C48 C56 C101 C165 173.6(6) . . . . ?
C48 C87 C88 C79 -0.7(10) . . . . ?
C48 C87 C88 C150 179.3(6) . . . . ?
C49 C25 C50 C96 -3.5(10) . . . . ?
C49 C84 C110 C96 -2.3(10) . . . . ?
C50 C25 C49 C84 -0.8(9) . . . . ?
C50 C25 C49 B6 177.7(6) . . . . ?
C50 C96 C110 C84 -2.4(11) . . . . ?
C51 N2 C3 C28 4.1(6) . . . . ?
C51 N2 C3 C41 -176.3(5) . . . . ?
C51 N2 C35 C38 174.3(5) . . . . ?
C51 N2 C35 C44 -9.0(7) . . . . ?
C51 C33 C57 C43 173.3(6) . . . . ?
C51 C33 C57 C45 -7.8(7) . . . . ?
C51 C65 B6 C44 -19.3(7) . . . . ?
C51 C65 B6 C49 155.6(6) . . . . ?
C52 C41 B2 C11 -0.5(10) . . . . ?
C52 C41 B2 C38 179.4(6) . . . . ?
C56 N7 C4 C11 -178.2(5) . . . . ?
C56 N7 C4 C59 -3.1(8) . . . . ?
C56 N7 C22 C38 -175.3(5) . . . . ?
C56 N7 C22 C47 5.9(8) . . . . ?
C56 C48 C87 C88 0.0(9) . . . . ?
C57 C33 C51 N2 -177.8(5) . . . . ?
C57 C33 C51 C65 0.9(8) . . . . ?
C57 C45 C64 C65 4.5(8) . . . . ?
C57 C45 C64 B1 -167.5(6) . . . . ?
C59 C4 C11 C67 -2.0(8) . . . . ?
C59 C4 C11 B2 177.8(5) . . . . ?
C59 C77 C92 C67 -0.3(11) . . . . ?
C61 C14 C89 C134 0.9(10) . . . . ?
C61 C14 C89 C154 178.9(6) . . . . ?
C61 C107 C126 C134 -6.5(10) . . . . ?
C61 C107 C126 C160 -179.5(6) . . . . ?
C64 C45 C57 C33 5.5(9) . . . . ?
C64 C45 C57 C43 -175.3(6) . . . . ?
C64 C65 B6 C44 167.5(5) . . . . ?
C64 C65 B6 C49 -17.5(10) . . . . ?
C65 C64 B1 C1 -16.5(10) . . . . ?
C65 C64 B1 C19 171.9(5) . . . . ?
C67 C11 B2 C38 -174.4(5) . . . . ?
C67 C11 B2 C41 5.6(9) . . . . ?
C68 C28 C33 C51 179.2(7) . . . . ?
C68 C28 C33 C57 -0.4(12) . . . . ?
C70 C72 C73 C103 178.9(6) . . . . ?
C70 C72 C73 C106 0.1(10) . . . . ?
C70 C128 C132 C106 1.1(11) . . . . ?
C70 C128 C132 C164 179.5(7) . . . . ?
C72 N9 C27 C44 175.8(5) . . . . ?
C72 N9 C27 C47 -6.0(7) . . . . ?
C72 N9 C84 C49 -175.7(5) . . . . ?
C72 N9 C84 C110 2.7(8) . . . . ?
C72 C70 C128 C132 -1.2(10) . . . . ?
C72 C73 C106 C132 -0.2(10) . . . . ?
C73 C106 C132 C128 -0.4(11) . . . . ?
C73 C106 C132 C164 -178.8(7) . . . . ?
C76 C16 C34 C118 2.5(9) . . . . ?
C76 C16 C34 B3 -177.0(5) . . . . ?
C76 C112 C133 C118 -1.9(11) . . . . ?
C80 C6 C46 C105 -178.7(6) . . . . ?
C80 C6 C46 C108 3.4(9) . . . . ?
C84 N9 C27 C44 -7.7(8) . . . . ?
C84 N9 C27 C47 170.5(5) . . . . ?
C84 N9 C72 C70 86.7(7) . . . . ?
C84 N9 C72 C73 -92.3(7) . . . . ?
C84 C49 B6 C44 -13.1(7) . . . . ?
C84 C49 B6 C65 171.9(6) . . . . ?
C87 C48 C56 N7 173.4(5) . . . . ?
C87 C48 C56 C101 1.1(9) . . . . ?
C88 C79 C101 C56 1.0(11) . . . . ?
C88 C79 C101 C165 -174.0(7) . . . . ?
C89 C14 C61 C107 -0.9(9) . . . . ?
C89 C14 C61 C121 -175.1(6) . . . . ?
C93 C91 C108 C46 6.5(10) . . . . ?
C101 C79 C88 C87 0.2(10) . . . . ?
C101 C79 C88 C150 -179.8(7) . . . . ?
C103 C73 C106 C132 -179.0(6) . . . . ?
C105 C46 C108 C91 177.9(6) . . . . ?
C107 C126 C134 C89 6.4(11) . . . . ?
C108 C91 C93 C80 -8.0(11) . . . . ?
C118 C34 B3 C12 -177.5(6) . . . . ?
C118 C34 B3 C42 -1.1(10) . . . . ?
C121 C61 C107 C126 178.0(6) . . . . ?
C123 C48 C56 N7 -0.2(9) . . . . ?
C123 C48 C56 C101 -172.5(7) . . . . ?
C123 C48 C87 C88 173.9(7) . . . . ?
C128 C70 C72 N9 -178.3(5) . . . . ?
C128 C70 C72 C73 0.6(10) . . . . ?
C131 C80 C93 C91 -174.7(7) . . . . ?
C135 C70 C72 N9 5.8(9) . . . . ?
C135 C70 C72 C73 -175.3(7) . . . . ?
C135 C70 C128 C132 174.7(7) . . . . ?
C154 C89 C134 C126 178.3(7) . . . . ?
C159 C91 C93 C80 -177.5(6) . . . . ?
C159 C91 C108 C46 176.4(6) . . . . ?
C160 C126 C134 C89 179.2(7) . . . . ?
B1 C1 C2 C71 -176.5(6) . . . . ?
B1 C1 C10 N3 0.4(8) . . . . ?
B1 C1 C10 C66 -179.3(6) . . . . ?
B1 C64 C65 C51 159.5(6) . . . . ?
B1 C64 C65 B6 -27.5(9) . . . . ?
B2 C11 C67 C92 -178.4(6) . . . . ?
B2 C41 C52 C109 179.1(6) . . . . ?
B3 C12 C17 N4 0.2(8) . . . . ?
B3 C12 C17 C19 -174.9(5) . . . . ?
B3 C34 C118 C133 176.3(6) . . . . ?
B6 C49 C84 N9 3.5(8) . . . . ?
B6 C49 C84 C110 -174.8(6) . . . . ?
N5 C13 C58 C53 178.8(5) . . . . ?
N5 C13 C58 C90 -2.9(6) . . . . ?
N5 C18 C31 C23 -177.2(5) . . . . ?
N5 C18 C31 B5 4.0(8) . . . . ?
N5 C18 C40 C60 -180.0(5) . . . . ?
N5 C18 C40 B4 2.6(8) . . . . ?
N5 C83 C90 C58 0.0(6) . . . . ?
N5 C83 C90 C81 -179.9(5) . . . . ?
N5 C83 C100 C104 -169.8(5) . . . . ?
N5 C83 C100 B5 12.3(8) . . . . ?
N6 C23 C31 C18 174.7(5) . . . . ?
N6 C23 C31 B5 -6.5(9) . . . . ?
N6 C23 C55 C60 -171.2(6) . . . . ?
N6 C30 C63 C98 174.9(6) . . . . ?
N6 C39 C85 C116 -178.1(6) . . . . ?
N6 C39 C85 C119 0.6(9) . . . . ?
N6 C39 C122 C120 178.8(6) . . . . ?
N6 C39 C122 C166 -0.8(10) . . . . ?
N8 C69 C124 C141 176.7(5) . . . . ?
N8 C69 C124 B4 -6.8(8) . . . . ?
N8 C69 C125 C152 -177.8(6) . . . . ?
N10 C82 C129 C130 179.1(7) . . . . ?
N10 C97 C111 C138 176.9(6) . . . . ?
N10 C97 C111 B7 -0.4(9) . . . . ?
N10 C97 C146 C144 -176.1(6) . . . . ?
N10 C137 C163 C168 178.8(8) . . . . ?
N10 C137 C163 C174 1.6(12) . . . . ?
N10 C137 C167 C169 -1.5(14) . . . . ?
N10 C137 C167 C178 178.0(9) . . . . ?
N11 C75 C81 C90 -177.0(5) . . . . ?
N11 C75 C81 C117 2.7(7) . . . . ?
N11 C75 C104 C100 -172.4(5) . . . . ?
N11 C75 C104 B7 11.4(8) . . . . ?
N11 C127 C139 C136 177.8(6) . . . . ?
N11 C127 C139 B8 1.4(9) . . . . ?
N11 C138 C149 C144 179.3(5) . . . . ?
N11 C138 C149 B8 -3.3(9) . . . . ?
N12 C144 C146 C97 178.5(6) . . . . ?
N12 C144 C149 C138 179.2(6) . . . . ?
N12 C144 C149 B8 1.8(10) . . . . ?
N12 C145 C151 C158 -4.7(12) . . . . ?
N12 C145 C151 C162 174.9(8) . . . . ?
N12 C145 C156 C155 1.9(14) . . . . ?
N12 C145 C156 C172 -178.8(8) . . . . ?
N12 C153 C157 C170 177.1(7) . . . . ?
N12 C153 C157 B8 -2.1(10) . . . . ?
N12 C153 C161 C173 -174.3(8) . . . . ?
C9 C13 C58 C53 -0.8(8) . . . . ?
C9 C13 C58 C90 177.4(5) . . . . ?
C13 N5 C18 C31 171.4(5) . . . . ?
C13 N5 C18 C40 -3.4(8) . . . . ?
C13 N5 C83 C90 -1.8(6) . . . . ?
C13 N5 C83 C100 179.8(5) . . . . ?
C13 C9 C36 C29 1.4(8) . . . . ?
C13 C9 B4 C40 -1.7(8) . . . . ?
C13 C9 B4 C124 178.9(6) . . . . ?
C13 C58 C90 C81 -178.4(7) . . . . ?
C13 C58 C90 C83 1.7(6) . . . . ?
C18 N5 C13 C9 1.6(8) . . . . ?
C18 N5 C13 C58 -178.1(5) . . . . ?
C18 N5 C83 C90 179.3(5) . . . . ?
C18 N5 C83 C100 0.9(9) . . . . ?
C18 C31 B5 C20 -163.7(5) . . . . ?
C18 C31 B5 C100 8.9(8) . . . . ?
C18 C40 C60 N8 175.3(5) . . . . ?
C18 C40 C60 C55 -2.1(8) . . . . ?
C18 C40 B4 C9 -0.2(8) . . . . ?
C18 C40 B4 C124 179.3(5) . . . . ?
C20 C30 C63 C98 -2.0(9) . . . . ?
C20 C54 C86 C98 1.7(9) . . . . ?
C23 N6 C30 C20 4.8(9) . . . . ?
C23 N6 C30 C63 -172.0(5) . . . . ?
C23 N6 C39 C85 87.2(7) . . . . ?
C23 N6 C39 C122 -92.4(7) . . . . ?
C23 C31 B5 C20 17.7(8) . . . . ?
C23 C31 B5 C100 -169.7(5) . . . . ?
C23 C55 C60 N8 178.6(6) . . . . ?
C23 C55 C60 C40 -4.1(9) . . . . ?
C29 C53 C58 C13 -3.1(8) . . . . ?
C29 C53 C58 C90 179.3(6) . . . . ?
C30 N6 C23 C31 -5.8(9) . . . . ?
C30 N6 C23 C55 172.7(6) . . . . ?
C30 N6 C39 C85 -81.9(7) . . . . ?
C30 N6 C39 C122 98.5(7) . . . . ?
C30 C20 C54 C86 -5.0(8) . . . . ?
C30 C20 B5 C31 -18.1(8) . . . . ?
C30 C20 B5 C100 170.5(6) . . . . ?
C30 C63 C98 C86 -1.5(10) . . . . ?
C31 C18 C40 C60 6.0(8) . . . . ?
C31 C18 C40 B4 -171.4(6) . . . . ?
C31 C23 C55 C60 7.3(9) . . . . ?
C32 C74 C82 N10 -174.5(6) . . . . ?
C32 C74 C82 C129 7.9(9) . . . . ?
C32 C74 B7 C104 -12.2(11) . . . . ?
C32 C74 B7 C111 165.7(6) . . . . ?
C32 C102 C130 C129 4.5(11) . . . . ?
C36 C9 C13 N5 -178.0(5) . . . . ?
C36 C9 C13 C58 1.6(8) . . . . ?
C36 C9 B4 C40 177.2(5) . . . . ?
C36 C9 B4 C124 -2.1(11) . . . . ?
C36 C29 C53 C58 5.9(9) . . . . ?
C39 N6 C23 C31 -174.8(6) . . . . ?
C39 N6 C23 C55 3.7(8) . . . . ?
C39 N6 C30 C20 173.5(6) . . . . ?
C39 N6 C30 C63 -3.3(8) . . . . ?
C39 C85 C116 C143 0.2(10) . . . . ?
C40 C18 C31 C23 -3.2(9) . . . . ?
C40 C18 C31 B5 178.1(6) . . . . ?
C53 C29 C36 C9 -5.1(9) . . . . ?
C53 C58 C90 C81 -0.6(12) . . . . ?
C53 C58 C90 C83 179.5(6) . . . . ?
C54 C20 C30 N6 -171.7(5) . . . . ?
C54 C20 C30 C63 5.0(8) . . . . ?
C54 C20 B5 C31 161.6(5) . . . . ?
C54 C20 B5 C100 -9.7(10) . . . . ?
C54 C86 C98 C63 1.6(10) . . . . ?
C55 C23 C31 C18 -3.7(8) . . . . ?
C55 C23 C31 B5 175.0(6) . . . . ?
C60 N8 C69 C124 1.5(8) . . . . ?
C60 N8 C69 C125 176.7(5) . . . . ?
C60 N8 C78 C37 -92.0(6) . . . . ?
C60 N8 C78 C62 81.3(7) . . . . ?
C60 C40 B4 C9 -177.3(5) . . . . ?
C60 C40 B4 C124 2.1(8) . . . . ?
C69 N8 C60 C40 5.5(8) . . . . ?
C69 N8 C60 C55 -177.1(5) . . . . ?
C69 N8 C78 C37 97.2(6) . . . . ?
C69 N8 C78 C62 -89.6(7) . . . . ?
C69 C124 C141 C148 -0.2(9) . . . . ?
C69 C124 B4 C9 -176.0(6) . . . . ?
C69 C124 B4 C40 4.7(8) . . . . ?
C69 C125 C152 C148 1.9(10) . . . . ?
C74 C32 C102 C130 0.3(11) . . . . ?
C74 C82 C129 C130 -3.2(11) . . . . ?
C75 N11 C127 C117 5.3(7) . . . . ?
C75 N11 C127 C139 -173.9(6) . . . . ?
C75 N11 C138 C111 -7.6(9) . . . . ?
C75 N11 C138 C149 173.8(5) . . . . ?
C75 C81 C90 C58 173.5(6) . . . . ?
C75 C81 C90 C83 -6.6(8) . . . . ?
C75 C81 C117 C114 171.6(8) . . . . ?
C75 C81 C117 C127 0.4(7) . . . . ?
C75 C104 B7 C74 160.7(7) . . . . ?
C75 C104 B7 C111 -17.2(8) . . . . ?
C78 N8 C60 C40 -164.9(5) . . . . ?
C78 N8 C60 C55 12.5(8) . . . . ?
C78 N8 C69 C124 171.6(5) . . . . ?
C78 N8 C69 C125 -13.2(8) . . . . ?
C78 C37 C115 C95 -0.4(10) . . . . ?
C78 C62 C99 C95 -5.2(12) . . . . ?
C81 C75 C104 C100 5.9(9) . . . . ?
C81 C75 C104 B7 -170.4(6) . . . . ?
C81 C117 C127 N11 -3.3(6) . . . . ?
C81 C117 C127 C139 175.9(6) . . . . ?
C82 N10 C97 C111 -9.7(9) . . . . ?
C82 N10 C97 C146 170.3(6) . . . . ?
C82 N10 C137 C163 -94.4(9) . . . . ?
C82 N10 C137 C167 89.5(9) . . . . ?
C82 C74 B7 C104 169.6(6) . . . . ?
C82 C74 B7 C111 -12.5(8) . . . . ?
C82 C129 C130 C102 -3.0(12) . . . . ?
C83 N5 C13 C9 -177.3(5) . . . . ?
C83 N5 C13 C58 3.0(6) . . . . ?
C83 N5 C18 C31 -9.9(8) . . . . ?
C83 N5 C18 C40 175.3(5) . . . . ?
C83 C100 C104 C75 -13.3(8) . . . . ?
C83 C100 C104 B7 162.4(6) . . . . ?
C83 C100 B5 C20 154.6(6) . . . . ?
C83 C100 B5 C31 -16.4(8) . . . . ?
C85 C39 C122 C120 -0.8(10) . . . . ?
C85 C39 C122 C166 179.6(7) . . . . ?
C85 C116 C143 C120 -2.5(12) . . . . ?
C85 C116 C143 C171 176.1(7) . . . . ?
C90 C81 C117 C114 -8.9(14) . . . . ?
C90 C81 C117 C127 179.9(7) . . . . ?
C90 C83 C100 C104 12.1(9) . . . . ?
C90 C83 C100 B5 -165.8(6) . . . . ?
C94 C37 C78 N8 -2.0(8) . . . . ?
C94 C37 C78 C62 -175.0(6) . . . . ?
C94 C37 C115 C95 175.9(8) . . . . ?
C97 N10 C82 C74 8.0(10) . . . . ?
C97 N10 C82 C129 -174.5(6) . . . . ?
C97 N10 C137 C163 81.5(9) . . . . ?
C97 N10 C137 C167 -94.6(9) . . . . ?
C97 C111 C138 N11 -177.7(5) . . . . ?
C97 C111 C138 C149 0.7(9) . . . . ?
C97 C111 B7 C74 11.2(8) . . . . ?
C97 C111 B7 C104 -170.6(5) . . . . ?
C99 C62 C78 N8 -171.3(6) . . . . ?
C99 C62 C78 C37 1.6(10) . . . . ?
C99 C95 C115 C37 -3.2(13) . . . . ?
C100 C83 C90 C58 178.4(6) . . . . ?
C100 C83 C90 C81 -1.6(9) . . . . ?
C100 C104 B7 C74 -14.9(11) . . . . ?
C100 C104 B7 C111 167.2(6) . . . . ?
C102 C32 C74 C82 -6.7(10) . . . . ?
C102 C32 C74 B7 175.2(7) . . . . ?
C104 C75 C81 C90 4.5(9) . . . . ?
C104 C75 C81 C117 -175.9(6) . . . . ?
C104 C100 B5 C20 -22.9(11) . . . . ?
C104 C100 B5 C31 166.1(6) . . . . ?
C111 C97 C146 C144 3.8(9) . . . . ?
C111 C138 C149 C144 0.9(9) . . . . ?
C111 C138 C149 B8 178.3(6) . . . . ?
C114 C117 C127 N11 -177.0(5) . . . . ?
C114 C117 C127 C139 2.3(9) . . . . ?
C115 C37 C78 N8 174.3(6) . . . . ?
C115 C37 C78 C62 1.3(9) . . . . ?
C115 C95 C99 C62 6.1(14) . . . . ?
C117 C81 C90 C58 -6.0(13) . . . . ?
C117 C81 C90 C83 173.9(7) . . . . ?
C117 C114 C142 C136 5.7(11) . . . . ?
C117 C127 C139 C136 -1.3(9) . . . . ?
C117 C127 C139 B8 -177.8(6) . . . . ?
C119 C85 C116 C143 -178.5(7) . . . . ?
C122 C39 C85 C116 1.4(10) . . . . ?
C122 C39 C85 C119 -179.8(7) . . . . ?
C122 C120 C143 C116 3.2(13) . . . . ?
C122 C120 C143 C171 -175.4(8) . . . . ?
C124 C69 C125 C152 -2.5(9) . . . . ?
C124 C141 C148 C152 -0.4(11) . . . . ?
C125 C69 C124 C141 1.5(8) . . . . ?
C125 C69 C124 B4 178.1(5) . . . . ?
C127 N11 C75 C81 -5.0(6) . . . . ?
C127 N11 C75 C104 173.6(5) . . . . ?
C127 N11 C138 C111 -178.7(6) . . . . ?
C127 N11 C138 C149 2.8(8) . . . . ?
C127 C139 B8 C149 -1.7(8) . . . . ?
C127 C139 B8 C157 -176.7(6) . . . . ?
C136 C139 B8 C149 -177.4(6) . . . . ?
C136 C139 B8 C157 7.6(12) . . . . ?
C137 N10 C82 C74 -176.2(6) . . . . ?
C137 N10 C82 C129 1.4(9) . . . . ?
C137 N10 C97 C111 174.7(5) . . . . ?
C137 N10 C97 C146 -5.4(9) . . . . ?
C137 C163 C168 C177 8.5(16) . . . . ?
C137 C167 C178 C177 -1.9(17) . . . . ?
C138 N11 C75 C81 -177.0(5) . . . . ?
C138 N11 C75 C104 1.6(9) . . . . ?
C138 N11 C127 C117 177.2(5) . . . . ?
C138 N11 C127 C139 -2.0(10) . . . . ?
C138 C111 B7 C74 -165.9(6) . . . . ?
C138 C111 B7 C104 12.4(8) . . . . ?
C138 C149 B8 C139 2.9(9) . . . . ?
C138 C149 B8 C157 178.6(6) . . . . ?
C139 C136 C142 C114 -4.7(11) . . . . ?
C140 C62 C78 N8 10.2(10) . . . . ?
C140 C62 C78 C37 -176.9(7) . . . . ?
C140 C62 C99 C95 173.4(8) . . . . ?
C141 C124 B4 C9 0.1(11) . . . . ?
C141 C124 B4 C40 -179.3(6) . . . . ?
C141 C148 C152 C125 -0.4(11) . . . . ?
C142 C114 C117 C81 -174.8(8) . . . . ?
C142 C114 C117 C127 -4.3(9) . . . . ?
C142 C136 C139 C127 2.3(9) . . . . ?
C142 C136 C139 B8 178.0(7) . . . . ?
C143 C120 C122 C39 -1.6(12) . . . . ?
C143 C120 C122 C166 178.0(8) . . . . ?
C144 N12 C145 C151 -88.0(9) . . . . ?
C144 N12 C145 C156 82.3(10) . . . . ?
C144 N12 C153 C157 -0.6(10) . . . . ?
C144 N12 C153 C161 179.6(6) . . . . ?
C144 C149 B8 C139 -179.9(6) . . . . ?
C144 C149 B8 C157 -4.2(9) . . . . ?
C145 N12 C144 C146 -3.1(10) . . . . ?
C145 N12 C144 C149 177.6(7) . . . . ?
C145 N12 C153 C157 -177.6(7) . . . . ?
C145 N12 C153 C161 2.7(10) . . . . ?
C145 C151 C162 C175 -2.1(16) . . . . ?
C145 C156 C172 C175 13.1(19) . . . . ?
C146 C97 C111 C138 -3.0(9) . . . . ?
C146 C97 C111 B7 179.7(6) . . . . ?
C146 C144 C149 C138 -0.1(9) . . . . ?
C146 C144 C149 B8 -177.6(6) . . . . ?
C147 C95 C99 C62 171.8(8) . . . . ?
C147 C95 C115 C37 -168.1(8) . . . . ?
C149 C144 C146 C97 -2.1(10) . . . . ?
C151 C145 C156 C155 171.4(8) . . . . ?
C151 C145 C156 C172 -9.3(13) . . . . ?
C151 C162 C175 C172 4.3(19) . . . . ?
C151 C162 C175 C179 177.9(11) . . . . ?
C153 N12 C144 C146 -179.9(6) . . . . ?
C153 N12 C144 C149 0.8(10) . . . . ?
C153 N12 C145 C151 89.0(8) . . . . ?
C153 N12 C145 C156 -100.7(9) . . . . ?
C153 C157 C170 C176 1.6(12) . . . . ?
C153 C157 B8 C139 179.1(6) . . . . ?
C153 C157 B8 C149 4.1(9) . . . . ?
C153 C161 C173 C176 -7.4(15) . . . . ?
C155 C156 C172 C175 -167.6(13) . . . . ?
C156 C145 C151 C158 -174.7(9) . . . . ?
C156 C145 C151 C162 4.8(13) . . . . ?
C156 C172 C175 C162 -11(2) . . . . ?
C156 C172 C175 C179 175.9(13) . . . . ?
C157 C153 C161 C173 6.0(11) . . . . ?
C157 C170 C176 C173 -3.0(16) . . . . ?
C158 C151 C162 C175 177.4(12) . . . . ?
C161 C153 C157 C170 -3.1(10) . . . . ?
C161 C153 C157 B8 177.7(7) . . . . ?
C161 C173 C176 C170 5.9(16) . . . . ?
C163 C137 C167 C169 -177.3(10) . . . . ?
C163 C137 C167 C178 2.2(15) . . . . ?
C163 C168 C177 C178 -9(2) . . . . ?
C163 C168 C177 C180 179.1(11) . . . . ?
C167 C137 C163 C168 -5.4(14) . . . . ?
C167 C137 C163 C174 177.4(9) . . . . ?
C168 C177 C178 C167 5(2) . . . . ?
C169 C167 C178 C177 177.6(11) . . . . ?
C170 C157 B8 C139 0.1(13) . . . . ?
C170 C157 B8 C149 -174.9(8) . . . . ?
C174 C163 C168 C177 -174.2(10) . . . . ?
C180 C177 C178 C167 178.0(11) . . . . ?
B4 C9 C13 N5 1.1(8) . . . . ?
B4 C9 C13 C58 -179.3(5) . . . . ?
B4 C9 C36 C29 -177.6(6) . . . . ?
B4 C40 C60 N8 -7.3(8) . . . . ?
B4 C40 C60 C55 175.4(6) . . . . ?
B4 C124 C141 C148 -176.4(6) . . . . ?
B5 C20 C30 N6 8.0(9) . . . . ?
B5 C20 C30 C63 -175.2(5) . . . . ?
B5 C20 C54 C86 175.2(6) . . . . ?
B5 C100 C104 C75 164.1(6) . . . . ?
B5 C100 C104 B7 -20.2(10) . . . . ?
B7 C74 C82 N10 3.8(9) . . . . ?
B7 C74 C82 C129 -173.8(6) . . . . ?
B7 C111 C138 N11 -0.5(9) . . . . ?
B7 C111 C138 C149 177.9(6) . . . . ?
B8 C157 C170 C176 -179.4(8) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 2966 electrons were 
found in a volume of 9702Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
3[CHCl3], 0.5[CH3OH] per Asymmetric Unit 
which account for 2928 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.447 -0.391 0.500 4690.7 1435.4 '24 CHCl3'
2 -0.001 0.080 -0.007 39.9 12.4 '1 CH3OH'
3 -0.286 -0.208 1.000 4690.7 1435.4 '24 CHCl3'
4 -0.001 0.420 0.493 39.9 12.4 '1 CH3OH'
5 0.001 0.580 0.507 39.9 12.4 '1 CH3OH'
6 0.001 0.920 0.007 39.9 12.4 '1 CH3OH'
7 0.499 0.080 0.507 39.9 12.4 '1 CH3OH'
8 0.499 0.420 0.007 39.9 12.4 '1 CH3OH'
9 0.501 0.580 0.993 39.9 12.4 '1 CH3OH'
10 0.501 0.920 0.493 39.9 12.4 '1 CH3OH'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT084_250421_ht92         
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.43 Report
RESPONSE: The structure contains large voids, which have highly disordered 
solvent molecules inside. This causes the poor quality of the single crystal.
;
_vrf_PLAT097_250421_ht92         
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       0.96 eA-3
RESPONSE: Due to the unmodeled disorder molecules.
;
_vrf_PLAT241_250421_ht92         
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C178 Check
RESPONSE: Poor quality of the single crystal
;
