#------------------------------------------------------------------------------
#$Date: 2025-09-20 01:10:16 +0300 (Sat, 20 Sep 2025) $
#$Revision: 302197 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/58/1575838.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1575838
loop_
_publ_author_name
'Xu, Shipan'
'Liu, Wenping'
'An, Yan'
'Du, Xuyang'
'Sun, Yuanhui'
'Tao, Junfei'
'Zhou, Guijiang'
'Chen, Zhao'
'Yang, Xiaolong'
_publ_section_title
;
 Enhancing the Reverse Intersystem Crossing (RISC) Rates and Efficiencies
 of MR-TADF Emitters with a U-shaped Molecular Structure for
 Solution-Processed OLEDs
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC04507J
_journal_year                    2025
_chemical_formula_moiety         'C H Cl3, C74 H66 B N3'
_chemical_formula_sum            'C75 H67 B Cl3 N3'
_chemical_formula_weight         1127.47
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2pf038
_audit_creation_date             2024-06-12
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-09-04 deposited with the CCDC.	2025-09-19 downloaded from the CCDC.
;
_cell_angle_alpha                104.317(2)
_cell_angle_beta                 109.622(2)
_cell_angle_gamma                92.396(2)
_cell_formula_units_Z            4
_cell_length_a                   16.5112(9)
_cell_length_b                   18.8723(10)
_cell_length_c                   21.3924(11)
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      68.33
_cell_measurement_theta_min      3.50
_cell_volume                     6026.7(6)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_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)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_av_unetI/netI     0.0693
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            72681
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.453
_diffrn_reflns_theta_min         2.282
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.730
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5807
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1497 before and 0.0763 after correction.
The Ratio of minimum to maximum transmission is 0.7711.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_description       block
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.626
_refine_diff_density_min         -1.299
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1532
_refine_ls_number_reflns         21977
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0678
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1191P)²+2.1025P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1998
_refine_ls_wR_factor_ref         0.2206
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15801
_reflns_number_total             21977
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc04507j2.cif
_cod_data_source_block           cu_20240108_xsp_0m
_cod_database_code               1575838
_shelx_shelxl_version_number     2018/3
_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.
;
_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. Others
 Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=
 Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=1-FVAR(1)
 Sof(C150)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C151)=Sof(H15A)=Sof(H15B)=
 Sof(H15C)=Sof(C152)=Sof(H15G)=Sof(H15H)=Sof(H15I)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C148(H148), C149(H149)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25),
  C26(H26), C30(H30), C34(H34), C36(H36), C37(H37), C39(H39), C42(H42),
 C44(H44), C56(H56), C58(H58), C61(H61), C63(H63), C64(H64), C75(H75), C76(H76),
  C77(H77), C78(H78), C81(H81), C82(H82), C83(H83), C84(H84), C87(H87),
 C88(H88), C90(H90), C91(H91), C93(H93), C94(H94), C95(H95), C97(H97), C98(H98),
  C99(H99), C103(H103), C107(H107), C109(H109), C110(H110), C112(H112),
 C115(H115), C117(H117), C130(H130), C132(H132), C135(H135), C137(H137),
 C138(H138)
3.c Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C51(H51A,H51B,
 H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C67(H67A,H67B,H67C), C68(H68A,
 H68B,H68C), C69(H69A,H69B,H69C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C),
 C73(H73A,H73B,H73C), C150(H15D,H15E,H15F), C151(H15A,H15B,H15C), C152(H15G,
 H15H,H15I), C121(H12A,H12B,H12C), C122(H12G,H12H,H12I), C123(H12P,H12Q,H12R),
 C125(H12M,H12N,H12O), C126(H12D,H12E,H12F), C127(H12J,H12K,H12L), C141(H14P,
 H14Q,H14R), C142(H14M,H14N,H14O), C143(H14D,H14E,H14F), C145(H14B,H14A,H14C),
 C146(H14G,H14H,H14I), C147(H14J,H14K,H14L)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Cl1 Cl 1.17515(6) 0.26066(7) 0.84375(5) 0.0761(3) Uani 1 1 d . . . . .
Cl2 Cl 1.30734(5) 0.20638(5) 0.93897(4) 0.0552(2) Uani 1 1 d . . . . .
Cl3 Cl 1.34827(7) 0.26412(6) 0.83846(6) 0.0746(3) Uani 1 1 d . . . . .
C148 C 1.2861(2) 0.27123(17) 0.89153(16) 0.0472(7) Uani 1 1 d . . . . .
H148 H 1.302830 0.321607 0.924919 0.057 Uiso 1 1 calc R U . . .
Cl4 Cl 0.68767(8) -0.22241(9) 0.35409(7) 0.1032(5) Uani 1 1 d . . . . .
Cl5 Cl 0.80706(6) -0.29824(5) 0.43480(5) 0.0657(2) Uani 1 1 d . . . . .
Cl6 Cl 0.85643(7) -0.23290(7) 0.34256(6) 0.0815(3) Uani 1 1 d . . . . .
C149 C 0.7955(2) -0.2269(2) 0.39631(19) 0.0580(8) Uani 1 1 d . . . . .
H149 H 0.819340 -0.179869 0.434159 0.070 Uiso 1 1 calc R U . . .
N1 N 1.01426(11) 0.73537(9) 1.00840(9) 0.0200(4) Uani 1 1 d . . . . .
N2 N 0.98632(11) 0.47713(9) 0.88726(9) 0.0210(4) Uani 1 1 d . . . . .
N3 N 0.89349(13) 0.65400(11) 0.73185(10) 0.0281(4) Uani 1 1 d . . . . .
C1 C 0.86420(16) 0.62102(13) 0.66114(12) 0.0294(5) Uani 1 1 d . . . . .
C2 C 0.78225(18) 0.58432(14) 0.61731(13) 0.0375(6) Uani 1 1 d . . . . .
H2 H 0.737530 0.577162 0.634685 0.045 Uiso 1 1 calc R U . . .
C3 C 0.7682(2) 0.55872(17) 0.54779(14) 0.0469(7) Uani 1 1 d . . . . .
H3 H 0.712746 0.533847 0.516684 0.056 Uiso 1 1 calc R U . . .
C4 C 0.8341(2) 0.56874(17) 0.52241(14) 0.0515(8) Uani 1 1 d . . . . .
H4 H 0.823015 0.550046 0.474385 0.062 Uiso 1 1 calc R U . . .
C5 C 0.9147(2) 0.60512(16) 0.56562(15) 0.0455(7) Uani 1 1 d . . . . .
H5 H 0.958864 0.612146 0.547659 0.055 Uiso 1 1 calc R U . . .
C6 C 0.93116(17) 0.63178(14) 0.63640(13) 0.0334(5) Uani 1 1 d . . . . .
C7 C 1.00505(16) 0.67342(13) 0.69517(13) 0.0305(5) Uani 1 1 d . . . . .
C8 C 1.08847(17) 0.70103(15) 0.70399(15) 0.0376(6) Uani 1 1 d . . . . .
H8 H 1.107100 0.693485 0.665661 0.045 Uiso 1 1 calc R U . . .
C9 C 1.14430(17) 0.73983(15) 0.76959(16) 0.0405(6) Uani 1 1 d . . . . .
H9 H 1.201274 0.759631 0.775966 0.049 Uiso 1 1 calc R U . . .
C10 C 1.11787(16) 0.75026(14) 0.82665(14) 0.0351(6) Uani 1 1 d . . . . .
H10 H 1.157730 0.776048 0.871261 0.042 Uiso 1 1 calc R U . . .
C11 C 1.03505(15) 0.72375(13) 0.81918(13) 0.0294(5) Uani 1 1 d . . . . .
H11 H 1.016931 0.731042 0.857759 0.035 Uiso 1 1 calc R U . . .
C12 C 0.97917(15) 0.68600(13) 0.75309(12) 0.0264(5) Uani 1 1 d . . . . .
C13 C 0.84414(14) 0.65308(13) 0.77507(12) 0.0256(5) Uani 1 1 d . . . . .
C14 C 0.81111(14) 0.58628(12) 0.77864(11) 0.0251(5) Uani 1 1 d . . . . .
H14 H 0.823729 0.541384 0.754259 0.030 Uiso 1 1 calc R U . . .
C15 C 0.75959(14) 0.58504(12) 0.81785(11) 0.0235(4) Uani 1 1 d . . . . .
H15 H 0.735660 0.538932 0.819024 0.028 Uiso 1 1 calc R U . . .
C16 C 0.74207(14) 0.65053(12) 0.85584(11) 0.0219(4) Uani 1 1 d . . . . .
C17 C 0.77707(15) 0.71742(12) 0.85224(12) 0.0270(5) Uani 1 1 d . . . . .
H17 H 0.766416 0.762523 0.877868 0.032 Uiso 1 1 calc R U . . .
C18 C 0.82703(15) 0.71895(12) 0.81190(13) 0.0284(5) Uani 1 1 d . . . . .
H18 H 0.849619 0.764836 0.809322 0.034 Uiso 1 1 calc R U . . .
C19 C 0.67899(14) 0.64799(12) 0.89136(11) 0.0236(4) Uani 1 1 d . . . . .
C20 C 0.60877(16) 0.68522(13) 0.87144(13) 0.0311(5) Uani 1 1 d . . . . .
H20 H 0.608754 0.716191 0.842541 0.037 Uiso 1 1 calc R U . . .
C21 C 0.53751(16) 0.67906(15) 0.89225(14) 0.0369(6) Uani 1 1 d . . . . .
H21 H 0.490736 0.706235 0.878333 0.044 Uiso 1 1 calc R U . . .
C22 C 0.53583(16) 0.63388(14) 0.93252(14) 0.0351(6) Uani 1 1 d . . . . .
H22 H 0.486580 0.628330 0.945262 0.042 Uiso 1 1 calc R U . . .
C23 C 0.60616(14) 0.59506(12) 0.95572(12) 0.0268(5) Uani 1 1 d . . . . .
C24 C 0.60283(16) 0.54903(14) 0.99828(14) 0.0334(5) Uani 1 1 d . . . . .
H24 H 0.552912 0.544344 1.010370 0.040 Uiso 1 1 calc R U . . .
C25 C 0.66945(17) 0.51156(15) 1.02208(14) 0.0374(6) Uani 1 1 d . . . . .
H25 H 0.664919 0.478812 1.048440 0.045 Uiso 1 1 calc R U . . .
C26 C 0.74549(16) 0.52159(13) 1.00740(13) 0.0315(5) Uani 1 1 d . . . . .
H26 H 0.792371 0.495826 1.024872 0.038 Uiso 1 1 calc R U . . .
C27 C 0.75373(14) 0.56771(12) 0.96842(11) 0.0225(4) Uani 1 1 d . . . . .
C28 C 0.68181(14) 0.60361(12) 0.93781(11) 0.0221(4) Uani 1 1 d . . . . .
C29 C 0.84156(13) 0.58036(12) 0.96397(11) 0.0212(4) Uani 1 1 d . . . . .
C30 C 0.87477(14) 0.52132(11) 0.93195(11) 0.0220(4) Uani 1 1 d . . . . .
H30 H 0.843677 0.472909 0.915515 0.026 Uiso 1 1 calc R U . . .
C31 C 0.95409(13) 0.53410(11) 0.92433(11) 0.0199(4) Uani 1 1 d . . . . .
C32 C 1.00248(13) 0.60587(11) 0.94933(11) 0.0194(4) Uani 1 1 d . . . . .
C33 C 0.96705(13) 0.66403(11) 0.98418(10) 0.0195(4) Uani 1 1 d . . . . .
C34 C 0.88790(13) 0.65086(11) 0.99161(11) 0.0212(4) Uani 1 1 d . . . . .
H34 H 0.865555 0.689877 1.015485 0.025 Uiso 1 1 calc R U . . .
C35 C 0.99321(14) 0.80478(11) 1.03853(11) 0.0214(4) Uani 1 1 d . . . . .
C36 C 0.91707(15) 0.82677(12) 1.04692(13) 0.0275(5) Uani 1 1 d . . . . .
H36 H 0.866671 0.791840 1.032351 0.033 Uiso 1 1 calc R U . . .
C37 C 0.91643(15) 0.90098(12) 1.07709(13) 0.0280(5) Uani 1 1 d . . . . .
H37 H 0.864843 0.915549 1.083709 0.034 Uiso 1 1 calc R U . . .
C38 C 0.98821(15) 0.95545(12) 1.09825(12) 0.0256(5) Uani 1 1 d . . . . .
C39 C 1.06345(14) 0.93259(12) 1.08917(12) 0.0253(5) Uani 1 1 d . . . . .
H39 H 1.113531 0.967684 1.103081 0.030 Uiso 1 1 calc R U . . .
C40 C 1.06569(14) 0.85830(12) 1.05969(12) 0.0229(4) Uani 1 1 d . . . . .
C41 C 1.13361(14) 0.82187(11) 1.04181(11) 0.0216(4) Uani 1 1 d . . . . .
C42 C 1.21688(14) 0.84555(12) 1.04767(12) 0.0236(5) Uani 1 1 d . . . . .
H42 H 1.240930 0.895890 1.069406 0.028 Uiso 1 1 calc R U . . .
C43 C 1.26615(14) 0.79530(12) 1.02152(11) 0.0225(4) Uani 1 1 d . . . . .
C44 C 1.22798(13) 0.72221(12) 0.98865(11) 0.0211(4) Uani 1 1 d . . . . .
H44 H 1.261328 0.688398 0.971026 0.025 Uiso 1 1 calc R U . . .
C45 C 1.14287(14) 0.69563(11) 0.98007(11) 0.0204(4) Uani 1 1 d . . . . .
C46 C 0.98337(15) 1.03687(12) 1.12984(13) 0.0291(5) Uani 1 1 d . . . . .
C47 C 0.9826(7) 1.0757(5) 1.0769(5) 0.056(3) Uani 0.363(5) 1 d . . P A 2
H47A H 0.940468 1.047488 1.031934 0.084 Uiso 0.363(5) 1 calc R U P A 2
H47B H 1.040543 1.080042 1.074064 0.084 Uiso 0.363(5) 1 calc R U P A 2
H47C H 0.966401 1.125041 1.090044 0.084 Uiso 0.363(5) 1 calc R U P A 2
C48 C 1.0611(7) 1.0667(5) 1.1968(5) 0.060(3) Uani 0.363(5) 1 d . . P A 2
H48A H 1.058018 1.118421 1.217777 0.090 Uiso 0.363(5) 1 calc R U P A 2
H48B H 1.114848 1.063229 1.186847 0.090 Uiso 0.363(5) 1 calc R U P A 2
H48C H 1.060583 1.037591 1.228802 0.090 Uiso 0.363(5) 1 calc R U P A 2
C49 C 0.9017(6) 1.0463(4) 1.1484(5) 0.051(2) Uani 0.363(5) 1 d . . P A 2
H49A H 0.904884 1.097683 1.174391 0.076 Uiso 0.363(5) 1 calc R U P A 2
H49B H 0.897756 1.013630 1.176773 0.076 Uiso 0.363(5) 1 calc R U P A 2
H49C H 0.850222 1.033695 1.106014 0.076 Uiso 0.363(5) 1 calc R U P A 2
C50 C 1.35678(15) 0.82444(13) 1.02576(13) 0.0297(5) Uani 1 1 d . . . . .
C51 C 1.40581(16) 0.76216(15) 1.00304(16) 0.0393(6) Uani 1 1 d . . . . .
H51A H 1.373779 0.735124 0.954639 0.059 Uiso 1 1 calc R U . . .
H51B H 1.411414 0.728389 1.032000 0.059 Uiso 1 1 calc R U . . .
H51C H 1.463678 0.783024 1.007896 0.059 Uiso 1 1 calc R U . . .
C52 C 1.34527(18) 0.87406(16) 0.97721(18) 0.0460(7) Uani 1 1 d . . . . .
H52A H 1.402367 0.896115 0.981525 0.069 Uiso 1 1 calc R U . . .
H52B H 1.311753 0.913268 0.989661 0.069 Uiso 1 1 calc R U . . .
H52C H 1.314323 0.844481 0.929436 0.069 Uiso 1 1 calc R U . . .
C53 C 1.41067(17) 0.86906(18) 1.09970(16) 0.0489(8) Uani 1 1 d . . . . .
H53A H 1.414843 0.838063 1.130976 0.073 Uiso 1 1 calc R U . . .
H53B H 1.382731 0.912039 1.113320 0.073 Uiso 1 1 calc R U . . .
H53C H 1.469008 0.885676 1.102226 0.073 Uiso 1 1 calc R U . . .
C54 C 1.05111(14) 0.49237(12) 0.86261(11) 0.0219(4) Uani 1 1 d . . . . .
C55 C 1.10405(13) 0.55973(11) 0.88296(11) 0.0211(4) Uani 1 1 d . . . . .
C56 C 1.16412(14) 0.56189(12) 0.84940(11) 0.0234(4) Uani 1 1 d . . . . .
H56 H 1.200956 0.606848 0.861026 0.028 Uiso 1 1 calc R U . . .
C57 C 1.17228(15) 0.50149(12) 0.80007(12) 0.0265(5) Uani 1 1 d . . . . .
C58 C 1.11820(15) 0.43461(12) 0.78299(12) 0.0283(5) Uani 1 1 d . . . . .
H58 H 1.123352 0.392595 0.750035 0.034 Uiso 1 1 calc R U . . .
C59 C 1.05778(15) 0.42974(12) 0.81383(12) 0.0251(5) Uani 1 1 d . . . . .
C60 C 0.99420(14) 0.37126(12) 0.80932(12) 0.0251(5) Uani 1 1 d . . . . .
C61 C 0.97302(16) 0.29785(12) 0.77069(12) 0.0290(5) Uani 1 1 d . . . . .
H61 H 1.001053 0.279133 0.739062 0.035 Uiso 1 1 calc R U . . .
C62 C 0.91100(16) 0.25136(12) 0.77788(13) 0.0296(5) Uani 1 1 d . . . . .
C63 C 0.87461(15) 0.28097(12) 0.82740(12) 0.0289(5) Uani 1 1 d . . . . .
H63 H 0.834514 0.249236 0.834634 0.035 Uiso 1 1 calc R U . . .
C64 C 0.89413(14) 0.35461(12) 0.86669(12) 0.0253(5) Uani 1 1 d . . . . .
H64 H 0.868036 0.372625 0.899840 0.030 Uiso 1 1 calc R U . . .
C65 C 0.95283(14) 0.40095(12) 0.85600(11) 0.0234(4) Uani 1 1 d . . . . .
C66 C 1.23637(16) 0.50626(13) 0.76269(13) 0.0309(5) Uani 1 1 d . . . . .
C67 C 1.1844(2) 0.49731(18) 0.68640(15) 0.0481(7) Uani 1 1 d . . . . .
H67A H 1.149818 0.537976 0.682117 0.072 Uiso 1 1 calc R U . . .
H67B H 1.145818 0.450241 0.666757 0.072 Uiso 1 1 calc R U . . .
H67C H 1.224409 0.497981 0.661426 0.072 Uiso 1 1 calc R U . . .
C68 C 1.2942(2) 0.44503(16) 0.77037(17) 0.0459(7) Uani 1 1 d . . . . .
H68A H 1.334587 0.447737 0.746032 0.069 Uiso 1 1 calc R U . . .
H68B H 1.257933 0.396800 0.750532 0.069 Uiso 1 1 calc R U . . .
H68C H 1.327172 0.451447 0.819435 0.069 Uiso 1 1 calc R U . . .
C69 C 1.29501(18) 0.58068(14) 0.79221(15) 0.0398(6) Uani 1 1 d . . . . .
H69A H 1.326341 0.588704 0.841776 0.060 Uiso 1 1 calc R U . . .
H69B H 1.259461 0.620313 0.785048 0.060 Uiso 1 1 calc R U . . .
H69C H 1.336745 0.580645 0.768705 0.060 Uiso 1 1 calc R U . . .
C70 C 0.88396(18) 0.17190(13) 0.73110(14) 0.0388(6) Uani 1 1 d . . . . .
C71 C 0.9643(2) 0.13125(15) 0.7386(2) 0.0612(10) Uani 1 1 d . . . . .
H71A H 1.006767 0.158033 0.726886 0.092 Uiso 1 1 calc R U . . .
H71B H 0.946819 0.081141 0.707244 0.092 Uiso 1 1 calc R U . . .
H71C H 0.990305 0.128740 0.786286 0.092 Uiso 1 1 calc R U . . .
C72 C 0.8179(2) 0.12879(14) 0.74864(16) 0.0483(7) Uani 1 1 d . . . . .
H72A H 0.844159 0.125165 0.795986 0.072 Uiso 1 1 calc R U . . .
H72B H 0.800351 0.079123 0.716484 0.072 Uiso 1 1 calc R U . . .
H72C H 0.766793 0.154511 0.744686 0.072 Uiso 1 1 calc R U . . .
C73 C 0.8414(2) 0.17407(16) 0.65614(15) 0.0499(8) Uani 1 1 d . . . . .
H73A H 0.790770 0.200482 0.651785 0.075 Uiso 1 1 calc R U . . .
H73B H 0.822858 0.123546 0.625785 0.075 Uiso 1 1 calc R U . . .
H73C H 0.883195 0.199572 0.642885 0.075 Uiso 1 1 calc R U . . .
C150 C 0.9935(3) 1.0501(2) 1.2039(2) 0.0494(13) Uani 0.637(5) 1 d . . P A 1
H15D H 0.985990 1.101298 1.222581 0.074 Uiso 0.637(5) 1 calc R U P A 1
H15E H 1.051568 1.041192 1.230137 0.074 Uiso 0.637(5) 1 calc R U P A 1
H15F H 0.949652 1.016536 1.207806 0.074 Uiso 0.637(5) 1 calc R U P A 1
C151 C 0.8966(3) 1.0589(2) 1.0899(3) 0.0421(12) Uani 0.637(5) 1 d . . P A 1
H15A H 0.848869 1.030769 1.094735 0.063 Uiso 0.637(5) 1 calc R U P A 1
H15B H 0.889194 1.048206 1.040916 0.063 Uiso 0.637(5) 1 calc R U P A 1
H15C H 0.896282 1.111810 1.108499 0.063 Uiso 0.637(5) 1 calc R U P A 1
C152 C 1.0539(3) 1.0896(2) 1.1247(3) 0.0504(15) Uani 0.637(5) 1 d . . P A 1
H15G H 1.051575 1.077851 1.076792 0.076 Uiso 0.637(5) 1 calc R U P A 1
H15H H 1.111267 1.083421 1.154691 0.076 Uiso 0.637(5) 1 calc R U P A 1
H15I H 1.043463 1.140718 1.139267 0.076 Uiso 0.637(5) 1 calc R U P A 1
C153 C 1.09880(13) 0.74752(11) 1.00993(10) 0.0191(4) Uani 1 1 d . . . . .
B1 B 1.08799(15) 0.62077(13) 0.93816(12) 0.0203(5) Uani 1 1 d . . . . .
N4 N 0.51835(11) 0.23030(9) 0.50785(9) 0.0207(4) Uani 1 1 d . . . . .
N5 N 0.49381(12) -0.02548(10) 0.38119(10) 0.0234(4) Uani 1 1 d . . . . .
N6 N 0.40285(13) 0.16211(11) 0.23657(10) 0.0281(4) Uani 1 1 d . . . . .
C74 C 0.48842(15) 0.19580(12) 0.26198(12) 0.0273(5) Uani 1 1 d . . . . .
C75 C 0.53994(16) 0.23423(13) 0.32907(13) 0.0295(5) Uani 1 1 d . . . . .
H75 H 0.518539 0.240023 0.365826 0.035 Uiso 1 1 calc R U . . .
C76 C 0.62322(16) 0.26374(14) 0.34069(15) 0.0357(6) Uani 1 1 d . . . . .
H76 H 0.659427 0.291039 0.386081 0.043 Uiso 1 1 calc R U . . .
C77 C 0.65540(17) 0.25419(15) 0.28674(16) 0.0406(6) Uani 1 1 d . . . . .
H77 H 0.712875 0.275302 0.295897 0.049 Uiso 1 1 calc R U . . .
C78 C 0.60427(18) 0.21433(15) 0.22033(16) 0.0407(6) Uani 1 1 d . . . . .
H78 H 0.626566 0.207576 0.184013 0.049 Uiso 1 1 calc R U . . .
C79 C 0.51995(16) 0.18422(13) 0.20714(13) 0.0313(5) Uani 1 1 d . . . . .
C80 C 0.45033(18) 0.14146(14) 0.14621(13) 0.0347(6) Uani 1 1 d . . . . .
C81 C 0.4405(2) 0.11541(16) 0.07660(15) 0.0489(7) Uani 1 1 d . . . . .
H81 H 0.487663 0.123275 0.062007 0.059 Uiso 1 1 calc R U . . .
C82 C 0.3618(3) 0.07829(17) 0.02953(15) 0.0560(9) Uani 1 1 d . . . . .
H82 H 0.354898 0.060130 -0.017784 0.067 Uiso 1 1 calc R U . . .
C83 C 0.2921(2) 0.06698(17) 0.05028(15) 0.0523(8) Uani 1 1 d . . . . .
H83 H 0.238254 0.041557 0.016592 0.063 Uiso 1 1 calc R U . . .
C84 C 0.29899(19) 0.09172(14) 0.11856(14) 0.0383(6) Uani 1 1 d . . . . .
H84 H 0.251210 0.083616 0.132402 0.046 Uiso 1 1 calc R U . . .
C85 C 0.37898(17) 0.12904(13) 0.16627(12) 0.0309(5) Uani 1 1 d . . . . .
C86 C 0.34964(15) 0.15891(13) 0.27660(12) 0.0267(5) Uani 1 1 d . . . . .
C87 C 0.31214(15) 0.09077(12) 0.27455(12) 0.0273(5) Uani 1 1 d . . . . .
H87 H 0.322560 0.046668 0.247251 0.033 Uiso 1 1 calc R U . . .
C88 C 0.25941(15) 0.08749(12) 0.31257(12) 0.0263(5) Uani 1 1 d . . . . .
H88 H 0.232743 0.040812 0.310181 0.032 Uiso 1 1 calc R U . . .
C89 C 0.24463(14) 0.15153(12) 0.35443(11) 0.0239(5) Uani 1 1 d . . . . .
C90 C 0.28312(15) 0.21959(12) 0.35561(12) 0.0265(5) Uani 1 1 d . . . . .
H90 H 0.273727 0.263815 0.383456 0.032 Uiso 1 1 calc R U . . .
C91 C 0.33450(15) 0.22346(12) 0.31698(12) 0.0273(5) Uani 1 1 d . . . . .
H91 H 0.359551 0.270121 0.317898 0.033 Uiso 1 1 calc R U . . .
C92 C 0.18292(14) 0.14686(12) 0.39057(12) 0.0249(5) Uani 1 1 d . . . . .
C93 C 0.11377(16) 0.18634(14) 0.37476(14) 0.0342(6) Uani 1 1 d . . . . .
H93 H 0.113746 0.219922 0.348194 0.041 Uiso 1 1 calc R U . . .
C94 C 0.04348(17) 0.17845(16) 0.39668(16) 0.0419(6) Uani 1 1 d . . . . .
H94 H -0.002433 0.207270 0.385954 0.050 Uiso 1 1 calc R U . . .
C95 C 0.04154(16) 0.12948(16) 0.43322(16) 0.0409(6) Uani 1 1 d . . . . .
H95 H -0.007018 0.122951 0.446566 0.049 Uiso 1 1 calc R U . . .
C96 C 0.11097(15) 0.08783(14) 0.45183(14) 0.0325(5) Uani 1 1 d . . . . .
C97 C 0.10795(18) 0.03822(16) 0.49111(16) 0.0427(7) Uani 1 1 d . . . . .
H97 H 0.059022 0.032956 0.504310 0.051 Uiso 1 1 calc R U . . .
C98 C 0.17344(19) -0.00201(16) 0.51035(16) 0.0440(7) Uani 1 1 d . . . . .
H98 H 0.168528 -0.037676 0.533846 0.053 Uiso 1 1 calc R U . . .
C99 C 0.24875(17) 0.00952(14) 0.49520(14) 0.0356(6) Uani 1 1 d . . . . .
H99 H 0.294956 -0.018045 0.509651 0.043 Uiso 1 1 calc R U . . .
C100 C 0.25721(14) 0.05969(12) 0.45999(12) 0.0250(5) Uani 1 1 d . . . . .
C101 C 0.18586(14) 0.09830(12) 0.43335(12) 0.0248(5) Uani 1 1 d . . . . .
C102 C 0.34481(14) 0.07392(12) 0.45623(11) 0.0225(4) Uani 1 1 d . . . . .
C103 C 0.37934(14) 0.01599(12) 0.42304(12) 0.0243(5) Uani 1 1 d . . . . .
H103 H 0.348036 -0.032407 0.404109 0.029 Uiso 1 1 calc R U . . .
C104 C 0.45975(14) 0.03019(12) 0.41816(11) 0.0219(4) Uani 1 1 d . . . . .
C105 C 0.50775(13) 0.10216(12) 0.44571(11) 0.0213(4) Uani 1 1 d . . . . .
C106 C 0.47125(13) 0.15887(11) 0.48090(11) 0.0205(4) Uani 1 1 d . . . . .
C107 C 0.39143(14) 0.14400(12) 0.48660(11) 0.0229(4) Uani 1 1 d . . . . .
H107 H 0.368708 0.181951 0.511361 0.027 Uiso 1 1 calc R U . . .
C108 C 0.49579(14) 0.29887(11) 0.53882(11) 0.0209(4) Uani 1 1 d . . . . .
C109 C 0.41872(14) 0.31942(12) 0.54574(12) 0.0266(5) Uani 1 1 d . . . . .
H109 H 0.368468 0.283964 0.529615 0.032 Uiso 1 1 calc R U . . .
C110 C 0.41677(14) 0.39309(12) 0.57680(12) 0.0259(5) Uani 1 1 d . . . . .
H110 H 0.364128 0.406883 0.581824 0.031 Uiso 1 1 calc R U . . .
C111 C 0.48834(14) 0.44780(12) 0.60099(11) 0.0232(4) Uani 1 1 d . . . . .
C112 C 0.56480(14) 0.42663(12) 0.59308(11) 0.0238(4) Uani 1 1 d . . . . .
H112 H 0.614649 0.462426 0.608736 0.029 Uiso 1 1 calc R U . . .
C113 C 0.56874(14) 0.35318(12) 0.56233(11) 0.0212(4) Uani 1 1 d . . . . .
C114 C 0.63774(14) 0.31770(11) 0.54524(11) 0.0211(4) Uani 1 1 d . . . . .
C115 C 0.72154(14) 0.34259(12) 0.55292(12) 0.0238(5) Uani 1 1 d . . . . .
H115 H 0.745154 0.392832 0.575911 0.029 Uiso 1 1 calc R U . . .
C116 C 0.77175(14) 0.29348(12) 0.52666(11) 0.0237(5) Uani 1 1 d . . . . .
C117 C 0.73405(13) 0.22066(12) 0.49141(11) 0.0223(4) Uani 1 1 d . . . . .
H117 H 0.768015 0.187759 0.473502 0.027 Uiso 1 1 calc R U . . .
C118 C 0.64845(13) 0.19315(11) 0.48086(11) 0.0207(4) Uani 1 1 d . . . . .
C119 C 0.60326(13) 0.24373(11) 0.51117(11) 0.0200(4) Uani 1 1 d . . . . .
C120 C 0.48304(15) 0.52979(12) 0.63183(12) 0.0260(5) Uani 1 1 d . . . . .
C121 C 0.40094(19) 0.53941(15) 0.64838(16) 0.0421(7) Uani 1 1 d . . . . .
H12A H 0.350312 0.525651 0.605351 0.063 Uiso 1 1 calc R U . . .
H12B H 0.403165 0.591077 0.673074 0.063 Uiso 1 1 calc R U . . .
H12C H 0.396369 0.507704 0.677398 0.063 Uiso 1 1 calc R U . . .
C122 C 0.4828(2) 0.57095(15) 0.57820(15) 0.0441(7) Uani 1 1 d . . . . .
H12G H 0.537461 0.568116 0.569689 0.066 Uiso 1 1 calc R U . . .
H12H H 0.476630 0.622795 0.595690 0.066 Uiso 1 1 calc R U . . .
H12I H 0.434125 0.548219 0.534988 0.066 Uiso 1 1 calc R U . . .
C123 C 0.5604(2) 0.56246(16) 0.69742(16) 0.0481(7) Uani 1 1 d . . . . .
H12P H 0.562104 0.534537 0.730749 0.072 Uiso 1 1 calc R U . . .
H12Q H 0.555534 0.614107 0.717106 0.072 Uiso 1 1 calc R U . . .
H12R H 0.613804 0.559907 0.686944 0.072 Uiso 1 1 calc R U . . .
C124 C 0.86326(15) 0.32288(13) 0.53227(14) 0.0317(5) Uani 1 1 d . . . . .
C125 C 0.85279(19) 0.36963(19) 0.48166(19) 0.0537(8) Uani 1 1 d . . . . .
H12M H 0.821050 0.338791 0.434494 0.081 Uiso 1 1 calc R U . . .
H12N H 0.910190 0.389881 0.484981 0.081 Uiso 1 1 calc R U . . .
H12O H 0.820418 0.410183 0.493082 0.081 Uiso 1 1 calc R U . . .
C126 C 0.91445(18) 0.26094(16) 0.51336(19) 0.0517(8) Uani 1 1 d . . . . .
H12D H 0.920167 0.229119 0.544103 0.078 Uiso 1 1 calc R U . . .
H12E H 0.972255 0.282151 0.518409 0.078 Uiso 1 1 calc R U . . .
H12F H 0.883833 0.231721 0.465414 0.078 Uiso 1 1 calc R U . . .
C127 C 0.91432(18) 0.3707(2) 0.60539(17) 0.0554(9) Uani 1 1 d . . . . .
H12J H 0.884295 0.413055 0.616571 0.083 Uiso 1 1 calc R U . . .
H12K H 0.972590 0.388282 0.608449 0.083 Uiso 1 1 calc R U . . .
H12L H 0.918903 0.341468 0.638163 0.083 Uiso 1 1 calc R U . . .
C128 C 0.55923(14) -0.00783(12) 0.35767(12) 0.0243(5) Uani 1 1 d . . . . .
C129 C 0.61126(14) 0.06008(12) 0.37970(12) 0.0229(4) Uani 1 1 d . . . . .
C130 C 0.67164(15) 0.06438(12) 0.34672(12) 0.0260(5) Uani 1 1 d . . . . .
H130 H 0.707823 0.109900 0.359252 0.031 Uiso 1 1 calc R U . . .
C131 C 0.68099(15) 0.00544(13) 0.29678(13) 0.0296(5) Uani 1 1 d . . . . .
C132 C 0.62784(16) -0.06213(13) 0.27816(13) 0.0309(5) Uani 1 1 d . . . . .
H132 H 0.633740 -0.103185 0.244632 0.037 Uiso 1 1 calc R U . . .
C133 C 0.56710(15) -0.06915(12) 0.30835(12) 0.0270(5) Uani 1 1 d . . . . .
C134 C 0.50510(15) -0.12895(12) 0.30286(12) 0.0268(5) Uani 1 1 d . . . . .
C135 C 0.48592(16) -0.20260(12) 0.26388(12) 0.0299(5) Uani 1 1 d . . . . .
H135 H 0.514472 -0.220018 0.232337 0.036 Uiso 1 1 calc R U . . .
C136 C 0.42540(16) -0.25095(12) 0.27060(12) 0.0288(5) Uani 1 1 d . . . . .
C137 C 0.38842(16) -0.22320(13) 0.32011(13) 0.0303(5) Uani 1 1 d . . . . .
H137 H 0.349373 -0.256209 0.327070 0.036 Uiso 1 1 calc R U . . .
C138 C 0.40563(15) -0.14989(12) 0.35980(12) 0.0273(5) Uani 1 1 d . . . . .
H138 H 0.379328 -0.133322 0.393084 0.033 Uiso 1 1 calc R U . . .
C139 C 0.46246(14) -0.10172(12) 0.34921(12) 0.0247(5) Uani 1 1 d . . . . .
C140 C 0.74615(18) 0.01202(14) 0.26099(15) 0.0384(6) Uani 1 1 d . . . . .
C141 C 0.6957(3) 0.0006(2) 0.18401(17) 0.0660(10) Uani 1 1 d . . . . .
H14P H 0.657904 -0.046919 0.165054 0.099 Uiso 1 1 calc R U . . .
H14Q H 0.736575 0.000752 0.159757 0.099 Uiso 1 1 calc R U . . .
H14R H 0.660334 0.040489 0.177911 0.099 Uiso 1 1 calc R U . . .
C142 C 0.8072(2) -0.04683(18) 0.2723(2) 0.0646(10) Uani 1 1 d . . . . .
H14M H 0.839785 -0.037707 0.321784 0.097 Uiso 1 1 calc R U . . .
H14N H 0.847770 -0.044324 0.248103 0.097 Uiso 1 1 calc R U . . .
H14O H 0.772886 -0.095918 0.254102 0.097 Uiso 1 1 calc R U . . .
C143 C 0.80187(19) 0.08788(15) 0.28970(17) 0.0453(7) Uani 1 1 d . . . . .
H14D H 0.764627 0.126007 0.280515 0.068 Uiso 1 1 calc R U . . .
H14E H 0.844739 0.088495 0.267308 0.068 Uiso 1 1 calc R U . . .
H14F H 0.831884 0.097641 0.339646 0.068 Uiso 1 1 calc R U . . .
C144 C 0.40224(19) -0.33069(13) 0.22447(14) 0.0377(6) Uani 1 1 d . . . . .
C145 C 0.3355(2) -0.37571(14) 0.23926(16) 0.0476(7) Uani 1 1 d . . . . .
H14B H 0.319237 -0.424866 0.206178 0.071 Uiso 1 1 calc R U . . .
H14A H 0.283859 -0.350686 0.234822 0.071 Uiso 1 1 calc R U . . .
H14C H 0.360494 -0.380517 0.286301 0.071 Uiso 1 1 calc R U . . .
C146 C 0.3628(3) -0.32975(16) 0.14867(15) 0.0561(9) Uani 1 1 d . . . . .
H14G H 0.312957 -0.302236 0.142642 0.084 Uiso 1 1 calc R U . . .
H14H H 0.343662 -0.380509 0.118939 0.084 Uiso 1 1 calc R U . . .
H14I H 0.406525 -0.305903 0.136081 0.084 Uiso 1 1 calc R U . . .
C147 C 0.4841(2) -0.36924(15) 0.23557(19) 0.0533(8) Uani 1 1 d . . . . .
H14J H 0.527156 -0.342086 0.224743 0.080 Uiso 1 1 calc R U . . .
H14K H 0.468931 -0.419841 0.205207 0.080 Uiso 1 1 calc R U . . .
H14L H 0.508384 -0.370369 0.283820 0.080 Uiso 1 1 calc R U . . .
B2 B 0.59401(16) 0.11903(13) 0.43577(13) 0.0220(5) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Cl1 C148 Cl2 109.92(17) . . ?
Cl1 C148 Cl3 111.65(18) . . ?
Cl1 C148 H148 108.1 . . ?
Cl2 C148 Cl3 110.97(17) . . ?
Cl2 C148 H148 108.1 . . ?
Cl3 C148 H148 108.1 . . ?
Cl4 C149 Cl5 111.0(2) . . ?
Cl4 C149 Cl6 112.6(2) . . ?
Cl4 C149 H149 107.2 . . ?
Cl5 C149 Cl6 111.5(2) . . ?
Cl5 C149 H149 107.2 . . ?
Cl6 C149 H149 107.2 . . ?
C33 N1 C35 130.93(17) . . ?
C153 N1 C33 121.86(17) . . ?
C153 N1 C35 107.09(16) . . ?
C31 N2 C65 130.51(18) . . ?
C54 N2 C31 121.28(17) . . ?
C54 N2 C65 107.00(17) . . ?
C1 N3 C12 108.43(19) . . ?
C1 N3 C13 125.3(2) . . ?
C12 N3 C13 126.3(2) . . ?
N3 C1 C2 128.8(2) . . ?
N3 C1 C6 109.2(2) . . ?
C2 C1 C6 121.9(2) . . ?
C1 C2 H2 121.1 . . ?
C3 C2 C1 117.7(3) . . ?
C3 C2 H2 121.1 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.1(3) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.1(3) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.3(3) . . ?
C6 C5 H5 120.3 . . ?
C1 C6 C7 106.8(2) . . ?
C5 C6 C1 118.9(3) . . ?
C5 C6 C7 134.3(3) . . ?
C8 C7 C6 134.3(2) . . ?
C8 C7 C12 119.1(2) . . ?
C12 C7 C6 106.6(2) . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 119.0(2) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 120.9(2) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.2(3) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 121.3 . . ?
C10 C11 C12 117.4(2) . . ?
C12 C11 H11 121.3 . . ?
N3 C12 C7 108.9(2) . . ?
C11 C12 N3 128.8(2) . . ?
C11 C12 C7 122.3(2) . . ?
C14 C13 N3 119.6(2) . . ?
C14 C13 C18 120.1(2) . . ?
C18 C13 N3 120.3(2) . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.8(2) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.2(2) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 C19 120.22(19) . . ?
C17 C16 C15 118.1(2) . . ?
C17 C16 C19 121.25(19) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.0(2) . . ?
C18 C17 H17 119.5 . . ?
C13 C18 H18 120.1 . . ?
C17 C18 C13 119.9(2) . . ?
C17 C18 H18 120.1 . . ?
C20 C19 C16 115.7(2) . . ?
C20 C19 C28 119.4(2) . . ?
C28 C19 C16 124.57(19) . . ?
C19 C20 H20 118.8 . . ?
C19 C20 C21 122.4(2) . . ?
C21 C20 H20 118.8 . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.5(2) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 121.0(2) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 C24 119.7(2) . . ?
C22 C23 C28 120.3(2) . . ?
C24 C23 C28 120.0(2) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 C23 121.3(2) . . ?
C25 C24 H24 119.3 . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.4(2) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 H26 119.1 . . ?
C27 C26 C25 121.8(2) . . ?
C27 C26 H26 119.1 . . ?
C26 C27 C28 120.1(2) . . ?
C26 C27 C29 116.2(2) . . ?
C28 C27 C29 123.64(19) . . ?
C23 C28 C19 117.1(2) . . ?
C27 C28 C19 125.87(19) . . ?
C27 C28 C23 117.0(2) . . ?
C30 C29 C27 119.34(19) . . ?
C34 C29 C27 119.22(19) . . ?
C34 C29 C30 121.43(19) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 C29 119.16(19) . . ?
C31 C30 H30 120.4 . . ?
N2 C31 C32 117.52(18) . . ?
C30 C31 N2 120.82(19) . . ?
C30 C31 C32 121.52(19) . . ?
C31 C32 C33 117.04(18) . . ?
C31 C32 B1 121.64(18) . . ?
C33 C32 B1 121.31(19) . . ?
N1 C33 C32 117.27(18) . . ?
C34 C33 N1 121.60(18) . . ?
C34 C33 C32 121.09(19) . . ?
C29 C34 C33 119.64(19) . . ?
C29 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C36 C35 N1 132.5(2) . . ?
C36 C35 C40 118.88(19) . . ?
C40 C35 N1 108.54(17) . . ?
C35 C36 H36 120.7 . . ?
C37 C36 C35 118.6(2) . . ?
C37 C36 H36 120.7 . . ?
C36 C37 H37 118.3 . . ?
C36 C37 C38 123.3(2) . . ?
C38 C37 H37 118.3 . . ?
C37 C38 C46 121.20(19) . . ?
C39 C38 C37 117.3(2) . . ?
C39 C38 C46 121.5(2) . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C40 120.3(2) . . ?
C40 C39 H39 119.9 . . ?
C35 C40 C41 107.69(18) . . ?
C39 C40 C35 121.64(19) . . ?
C39 C40 C41 130.6(2) . . ?
C42 C41 C40 134.3(2) . . ?
C42 C41 C153 119.51(19) . . ?
C153 C41 C40 106.16(18) . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.2(2) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 C50 118.69(19) . . ?
C44 C43 C42 118.24(19) . . ?
C44 C43 C50 122.92(19) . . ?
C43 C44 H44 118.1 . . ?
C43 C44 C45 123.79(19) . . ?
C45 C44 H44 118.1 . . ?
C44 C45 B1 130.19(19) . . ?
C153 C45 C44 115.12(19) . . ?
C153 C45 B1 114.48(19) . . ?
C38 C46 C151 110.5(2) . . ?
C38 C46 C152 112.2(2) . . ?
C47 C46 C38 106.4(4) . . ?
C47 C46 C48 112.6(6) . . ?
C47 C46 C49 110.3(6) . . ?
C48 C46 C38 108.9(4) . . ?
C48 C46 C49 106.9(6) . . ?
C49 C46 C38 111.8(3) . . ?
C150 C46 C38 110.2(3) . . ?
C150 C46 C151 109.9(3) . . ?
C150 C46 C152 108.9(3) . . ?
C151 C46 C152 105.1(3) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 C43 112.20(19) . . ?
C51 C50 C52 108.1(2) . . ?
C51 C50 C53 108.6(2) . . ?
C52 C50 C43 108.0(2) . . ?
C53 C50 C43 110.1(2) . . ?
C53 C50 C52 109.7(2) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N2 C54 C55 125.88(19) . . ?
N2 C54 C59 110.80(19) . . ?
C55 C54 C59 123.3(2) . . ?
C54 C55 C56 115.23(19) . . ?
C54 C55 B1 115.31(19) . . ?
C56 C55 B1 129.5(2) . . ?
C55 C56 H56 118.3 . . ?
C57 C56 C55 123.4(2) . . ?
C57 C56 H56 118.3 . . ?
C56 C57 C58 118.5(2) . . ?
C56 C57 C66 122.2(2) . . ?
C58 C57 C66 119.3(2) . . ?
C57 C58 H58 119.8 . . ?
C59 C58 C57 120.4(2) . . ?
C59 C58 H58 119.8 . . ?
C54 C59 C60 106.07(19) . . ?
C58 C59 C54 119.1(2) . . ?
C58 C59 C60 134.8(2) . . ?
C61 C60 C59 131.6(2) . . ?
C61 C60 C65 121.1(2) . . ?
C65 C60 C59 107.34(19) . . ?
C60 C61 H61 119.7 . . ?
C60 C61 C62 120.5(2) . . ?
C62 C61 H61 119.7 . . ?
C61 C62 C63 117.3(2) . . ?
C61 C62 C70 119.7(2) . . ?
C63 C62 C70 123.0(2) . . ?
C62 C63 H63 118.3 . . ?
C64 C63 C62 123.4(2) . . ?
C64 C63 H63 118.3 . . ?
C63 C64 H64 120.9 . . ?
C65 C64 C63 118.2(2) . . ?
C65 C64 H64 120.9 . . ?
C60 C65 N2 108.68(19) . . ?
C64 C65 N2 131.9(2) . . ?
C64 C65 C60 119.3(2) . . ?
C67 C66 C57 108.5(2) . . ?
C67 C66 C68 110.3(2) . . ?
C67 C66 C69 108.3(2) . . ?
C68 C66 C57 109.5(2) . . ?
C69 C66 C57 111.93(19) . . ?
C69 C66 C68 108.2(2) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C62 C70 C71 109.9(2) . . ?
C72 C70 C62 111.9(2) . . ?
C72 C70 C71 108.7(2) . . ?
C73 C70 C62 108.7(2) . . ?
C73 C70 C71 109.8(3) . . ?
C73 C70 C72 107.8(2) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C70 C73 H73A 109.5 . . ?
C70 C73 H73B 109.5 . . ?
C70 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C46 C150 H15D 109.5 . . ?
C46 C150 H15E 109.5 . . ?
C46 C150 H15F 109.5 . . ?
H15D C150 H15E 109.5 . . ?
H15D C150 H15F 109.5 . . ?
H15E C150 H15F 109.5 . . ?
C46 C151 H15A 109.5 . . ?
C46 C151 H15B 109.5 . . ?
C46 C151 H15C 109.5 . . ?
H15A C151 H15B 109.5 . . ?
H15A C151 H15C 109.5 . . ?
H15B C151 H15C 109.5 . . ?
C46 C152 H15G 109.5 . . ?
C46 C152 H15H 109.5 . . ?
C46 C152 H15I 109.5 . . ?
H15G C152 H15H 109.5 . . ?
H15G C152 H15I 109.5 . . ?
H15H C152 H15I 109.5 . . ?
N1 C153 C41 110.49(17) . . ?
N1 C153 C45 126.36(19) . . ?
C45 C153 C41 123.00(19) . . ?
C45 B1 C32 116.20(18) . . ?
C45 B1 C55 128.78(19) . . ?
C55 B1 C32 114.92(19) . . ?
C106 N4 C108 130.71(17) . . ?
C119 N4 C106 121.99(17) . . ?
C119 N4 C108 107.23(16) . . ?
C104 N5 C139 130.72(19) . . ?
C128 N5 C104 120.97(18) . . ?
C128 N5 C139 107.12(18) . . ?
C74 N6 C86 125.8(2) . . ?
C85 N6 C74 108.68(19) . . ?
C85 N6 C86 125.5(2) . . ?
N6 C74 C79 108.8(2) . . ?
C75 C74 N6 129.2(2) . . ?
C75 C74 C79 122.0(2) . . ?
C74 C75 H75 121.1 . . ?
C76 C75 C74 117.9(2) . . ?
C76 C75 H75 121.1 . . ?
C75 C76 H76 119.4 . . ?
C75 C76 C77 121.2(3) . . ?
C77 C76 H76 119.4 . . ?
C76 C77 H77 119.7 . . ?
C78 C77 C76 120.6(2) . . ?
C78 C77 H77 119.7 . . ?
C77 C78 H78 120.3 . . ?
C77 C78 C79 119.4(2) . . ?
C79 C78 H78 120.3 . . ?
C74 C79 C80 106.8(2) . . ?
C78 C79 C74 119.0(2) . . ?
C78 C79 C80 134.3(2) . . ?
C81 C80 C79 133.9(3) . . ?
C81 C80 C85 119.0(3) . . ?
C85 C80 C79 107.0(2) . . ?
C80 C81 H81 120.4 . . ?
C82 C81 C80 119.2(3) . . ?
C82 C81 H81 120.4 . . ?
C81 C82 H82 119.6 . . ?
C81 C82 C83 120.8(3) . . ?
C83 C82 H82 119.6 . . ?
C82 C83 H83 119.1 . . ?
C84 C83 C82 121.8(3) . . ?
C84 C83 H83 119.1 . . ?
C83 C84 H84 121.4 . . ?
C83 C84 C85 117.2(3) . . ?
C85 C84 H84 121.4 . . ?
N6 C85 C80 108.7(2) . . ?
N6 C85 C84 129.4(2) . . ?
C84 C85 C80 121.8(2) . . ?
C87 C86 N6 119.4(2) . . ?
C87 C86 C91 120.0(2) . . ?
C91 C86 N6 120.6(2) . . ?
C86 C87 H87 120.2 . . ?
C88 C87 C86 119.6(2) . . ?
C88 C87 H87 120.2 . . ?
C87 C88 H88 119.3 . . ?
C87 C88 C89 121.3(2) . . ?
C89 C88 H88 119.3 . . ?
C88 C89 C90 118.0(2) . . ?
C88 C89 C92 120.2(2) . . ?
C90 C89 C92 121.54(19) . . ?
C89 C90 H90 119.5 . . ?
C91 C90 C89 121.0(2) . . ?
C91 C90 H90 119.5 . . ?
C86 C91 H91 120.0 . . ?
C90 C91 C86 120.0(2) . . ?
C90 C91 H91 120.0 . . ?
C93 C92 C89 115.9(2) . . ?
C93 C92 C101 119.6(2) . . ?
C101 C92 C89 124.10(19) . . ?
C92 C93 H93 118.9 . . ?
C92 C93 C94 122.2(2) . . ?
C94 C93 H93 118.9 . . ?
C93 C94 H94 120.2 . . ?
C95 C94 C93 119.6(2) . . ?
C95 C94 H94 120.2 . . ?
C94 C95 H95 119.5 . . ?
C94 C95 C96 121.0(2) . . ?
C96 C95 H95 119.5 . . ?
C95 C96 C101 120.2(2) . . ?
C97 C96 C95 119.7(2) . . ?
C97 C96 C101 120.0(2) . . ?
C96 C97 H97 119.3 . . ?
C98 C97 C96 121.4(2) . . ?
C98 C97 H97 119.3 . . ?
C97 C98 H98 120.3 . . ?
C97 C98 C99 119.4(2) . . ?
C99 C98 H98 120.3 . . ?
C98 C99 H99 119.1 . . ?
C100 C99 C98 121.7(2) . . ?
C100 C99 H99 119.1 . . ?
C99 C100 C101 120.1(2) . . ?
C99 C100 C102 115.9(2) . . ?
C101 C100 C102 123.86(19) . . ?
C92 C101 C96 117.1(2) . . ?
C92 C101 C100 126.0(2) . . ?
C100 C101 C96 116.9(2) . . ?
C103 C102 C100 119.62(19) . . ?
C107 C102 C100 119.44(19) . . ?
C107 C102 C103 120.9(2) . . ?
C102 C103 H103 120.4 . . ?
C104 C103 C102 119.2(2) . . ?
C104 C103 H103 120.4 . . ?
N5 C104 C105 117.58(19) . . ?
C103 C104 N5 120.72(19) . . ?
C103 C104 C105 121.55(19) . . ?
C104 C105 C106 117.25(19) . . ?
C104 C105 B2 121.48(19) . . ?
C106 C105 B2 121.23(19) . . ?
N4 C106 C105 117.39(18) . . ?
C107 C106 N4 121.73(19) . . ?
C107 C106 C105 120.87(19) . . ?
C102 C107 C106 120.1(2) . . ?
C102 C107 H107 120.0 . . ?
C106 C107 H107 120.0 . . ?
C109 C108 N4 132.5(2) . . ?
C109 C108 C113 119.21(19) . . ?
C113 C108 N4 108.18(17) . . ?
C108 C109 H109 120.7 . . ?
C108 C109 C110 118.5(2) . . ?
C110 C109 H109 120.7 . . ?
C109 C110 H110 118.3 . . ?
C109 C110 C111 123.3(2) . . ?
C111 C110 H110 118.3 . . ?
C110 C111 C120 122.21(19) . . ?
C112 C111 C110 117.6(2) . . ?
C112 C111 C120 120.15(19) . . ?
C111 C112 H112 119.8 . . ?
C111 C112 C113 120.4(2) . . ?
C113 C112 H112 119.8 . . ?
C108 C113 C114 107.60(18) . . ?
C112 C113 C108 120.98(19) . . ?
C112 C113 C114 131.4(2) . . ?
C115 C114 C113 134.0(2) . . ?
C115 C114 C119 119.72(19) . . ?
C119 C114 C113 106.19(18) . . ?
C114 C115 H115 120.0 . . ?
C114 C115 C116 120.0(2) . . ?
C116 C115 H115 120.0 . . ?
C115 C116 C124 119.41(19) . . ?
C117 C116 C115 118.39(19) . . ?
C117 C116 C124 122.00(19) . . ?
C116 C117 H117 118.2 . . ?
C116 C117 C118 123.70(19) . . ?
C118 C117 H117 118.2 . . ?
C117 C118 B2 129.96(19) . . ?
C119 C118 C117 115.19(19) . . ?
C119 C118 B2 114.56(19) . . ?
N4 C119 C114 110.76(18) . . ?
N4 C119 C118 126.23(19) . . ?
C114 C119 C118 122.85(19) . . ?
C121 C120 C111 111.71(19) . . ?
C121 C120 C122 108.9(2) . . ?
C122 C120 C111 107.88(18) . . ?
C123 C120 C111 110.3(2) . . ?
C123 C120 C121 108.5(2) . . ?
C123 C120 C122 109.6(2) . . ?
C120 C121 H12A 109.5 . . ?
C120 C121 H12B 109.5 . . ?
C120 C121 H12C 109.5 . . ?
H12A C121 H12B 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
C120 C122 H12G 109.5 . . ?
C120 C122 H12H 109.5 . . ?
C120 C122 H12I 109.5 . . ?
H12G C122 H12H 109.5 . . ?
H12G C122 H12I 109.5 . . ?
H12H C122 H12I 109.5 . . ?
C120 C123 H12P 109.5 . . ?
C120 C123 H12Q 109.5 . . ?
C120 C123 H12R 109.5 . . ?
H12P C123 H12Q 109.5 . . ?
H12P C123 H12R 109.5 . . ?
H12Q C123 H12R 109.5 . . ?
C125 C124 C116 107.9(2) . . ?
C126 C124 C116 112.4(2) . . ?
C126 C124 C125 108.0(2) . . ?
C126 C124 C127 108.9(2) . . ?
C127 C124 C116 110.3(2) . . ?
C127 C124 C125 109.3(3) . . ?
C124 C125 H12M 109.5 . . ?
C124 C125 H12N 109.5 . . ?
C124 C125 H12O 109.5 . . ?
H12M C125 H12N 109.5 . . ?
H12M C125 H12O 109.5 . . ?
H12N C125 H12O 109.5 . . ?
C124 C126 H12D 109.5 . . ?
C124 C126 H12E 109.5 . . ?
C124 C126 H12F 109.5 . . ?
H12D C126 H12E 109.5 . . ?
H12D C126 H12F 109.5 . . ?
H12E C126 H12F 109.5 . . ?
C124 C127 H12J 109.5 . . ?
C124 C127 H12K 109.5 . . ?
C124 C127 H12L 109.5 . . ?
H12J C127 H12K 109.5 . . ?
H12J C127 H12L 109.5 . . ?
H12K C127 H12L 109.5 . . ?
N5 C128 C133 110.43(19) . . ?
C129 C128 N5 126.0(2) . . ?
C129 C128 C133 123.6(2) . . ?
C128 C129 C130 115.0(2) . . ?
C128 C129 B2 115.24(19) . . ?
C130 C129 B2 129.7(2) . . ?
C129 C130 H130 118.3 . . ?
C131 C130 C129 123.5(2) . . ?
C131 C130 H130 118.3 . . ?
C130 C131 C132 118.5(2) . . ?
C130 C131 C140 122.4(2) . . ?
C132 C131 C140 119.1(2) . . ?
C131 C132 H132 119.8 . . ?
C133 C132 C131 120.3(2) . . ?
C133 C132 H132 119.8 . . ?
C128 C133 C134 106.2(2) . . ?
C132 C133 C128 119.0(2) . . ?
C132 C133 C134 134.8(2) . . ?
C135 C134 C133 131.8(2) . . ?
C135 C134 C139 120.5(2) . . ?
C139 C134 C133 107.63(19) . . ?
C134 C135 H135 119.6 . . ?
C136 C135 C134 120.8(2) . . ?
C136 C135 H135 119.6 . . ?
C135 C136 C137 117.2(2) . . ?
C135 C136 C144 119.6(2) . . ?
C137 C136 C144 123.2(2) . . ?
C136 C137 H137 118.2 . . ?
C138 C137 C136 123.7(2) . . ?
C138 C137 H137 118.2 . . ?
C137 C138 H138 121.0 . . ?
C139 C138 C137 118.0(2) . . ?
C139 C138 H138 121.0 . . ?
C134 C139 N5 108.44(19) . . ?
C138 C139 N5 131.7(2) . . ?
C138 C139 C134 119.7(2) . . ?
C131 C140 C142 108.8(2) . . ?
C141 C140 C131 108.5(2) . . ?
C141 C140 C142 110.9(3) . . ?
C141 C140 C143 108.2(3) . . ?
C143 C140 C131 112.4(2) . . ?
C143 C140 C142 108.1(3) . . ?
C140 C141 H14P 109.5 . . ?
C140 C141 H14Q 109.5 . . ?
C140 C141 H14R 109.5 . . ?
H14P C141 H14Q 109.5 . . ?
H14P C141 H14R 109.5 . . ?
H14Q C141 H14R 109.5 . . ?
C140 C142 H14M 109.5 . . ?
C140 C142 H14N 109.5 . . ?
C140 C142 H14O 109.5 . . ?
H14M C142 H14N 109.5 . . ?
H14M C142 H14O 109.5 . . ?
H14N C142 H14O 109.5 . . ?
C140 C143 H14D 109.5 . . ?
C140 C143 H14E 109.5 . . ?
C140 C143 H14F 109.5 . . ?
H14D C143 H14E 109.5 . . ?
H14D C143 H14F 109.5 . . ?
H14E C143 H14F 109.5 . . ?
C136 C144 C146 108.8(2) . . ?
C136 C144 C147 110.0(2) . . ?
C145 C144 C136 112.4(2) . . ?
C145 C144 C146 107.5(2) . . ?
C145 C144 C147 108.2(2) . . ?
C146 C144 C147 109.9(3) . . ?
C144 C145 H14B 109.5 . . ?
C144 C145 H14A 109.5 . . ?
C144 C145 H14C 109.5 . . ?
H14B C145 H14A 109.5 . . ?
H14B C145 H14C 109.5 . . ?
H14A C145 H14C 109.5 . . ?
C144 C146 H14G 109.5 . . ?
C144 C146 H14H 109.5 . . ?
C144 C146 H14I 109.5 . . ?
H14G C146 H14H 109.5 . . ?
H14G C146 H14I 109.5 . . ?
H14H C146 H14I 109.5 . . ?
C144 C147 H14J 109.5 . . ?
C144 C147 H14K 109.5 . . ?
C144 C147 H14L 109.5 . . ?
H14J C147 H14K 109.5 . . ?
H14J C147 H14L 109.5 . . ?
H14K C147 H14L 109.5 . . ?
C118 B2 C105 115.79(19) . . ?
C118 B2 C129 129.2(2) . . ?
C129 B2 C105 115.00(19) . . ?
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
Cl1 C148 1.747(3) . ?
Cl2 C148 1.750(3) . ?
Cl3 C148 1.755(3) . ?
C148 H148 1.0000 . ?
Cl4 C149 1.721(4) . ?
Cl5 C149 1.729(4) . ?
Cl6 C149 1.752(4) . ?
C149 H149 1.0000 . ?
N1 C33 1.409(3) . ?
N1 C35 1.422(3) . ?
N1 C153 1.393(3) . ?
N2 C31 1.406(3) . ?
N2 C54 1.390(3) . ?
N2 C65 1.425(3) . ?
N3 C1 1.388(3) . ?
N3 C12 1.391(3) . ?
N3 C13 1.425(3) . ?
C1 C2 1.392(4) . ?
C1 C6 1.404(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.395(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.371(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.398(4) . ?
C6 C7 1.445(4) . ?
C7 C8 1.386(4) . ?
C7 C12 1.412(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.402(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.379(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(3) . ?
C13 C14 1.382(3) . ?
C13 C18 1.393(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.401(3) . ?
C16 C17 1.396(3) . ?
C16 C19 1.487(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.380(3) . ?
C19 C28 1.440(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.401(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.359(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.413(3) . ?
C23 C24 1.417(3) . ?
C23 C28 1.438(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.355(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.409(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.377(3) . ?
C27 C28 1.436(3) . ?
C27 C29 1.498(3) . ?
C29 C30 1.392(3) . ?
C29 C34 1.388(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.392(3) . ?
C31 C32 1.422(3) . ?
C32 C33 1.430(3) . ?
C32 B1 1.535(3) . ?
C33 C34 1.388(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.394(3) . ?
C35 C40 1.402(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.392(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.405(3) . ?
C38 C39 1.390(3) . ?
C38 C46 1.535(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.396(3) . ?
C40 C41 1.449(3) . ?
C41 C42 1.382(3) . ?
C41 C153 1.400(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.408(3) . ?
C43 C44 1.394(3) . ?
C43 C50 1.538(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.408(3) . ?
C45 C153 1.399(3) . ?
C45 B1 1.530(3) . ?
C46 C47 1.489(9) . ?
C46 C48 1.524(10) . ?
C46 C49 1.535(8) . ?
C46 C150 1.492(5) . ?
C46 C151 1.536(5) . ?
C46 C152 1.550(5) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
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 C51 1.528(3) . ?
C50 C52 1.535(4) . ?
C50 C53 1.528(4) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.395(3) . ?
C54 C59 1.406(3) . ?
C55 C56 1.411(3) . ?
C55 B1 1.535(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.394(3) . ?
C57 C58 1.408(3) . ?
C57 C66 1.537(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.380(3) . ?
C59 C60 1.453(3) . ?
C60 C61 1.387(3) . ?
C60 C65 1.411(3) . ?
C61 H61 0.9500 . ?
C61 C62 1.393(3) . ?
C62 C63 1.399(4) . ?
C62 C70 1.533(3) . ?
C63 H63 0.9500 . ?
C63 C64 1.395(3) . ?
C64 H64 0.9500 . ?
C64 C65 1.390(3) . ?
C66 C67 1.529(4) . ?
C66 C68 1.535(3) . ?
C66 C69 1.532(4) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.541(4) . ?
C70 C72 1.532(4) . ?
C70 C73 1.531(4) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C150 H15D 0.9800 . ?
C150 H15E 0.9800 . ?
C150 H15F 0.9800 . ?
C151 H15A 0.9800 . ?
C151 H15B 0.9800 . ?
C151 H15C 0.9800 . ?
C152 H15G 0.9800 . ?
C152 H15H 0.9800 . ?
C152 H15I 0.9800 . ?
N4 C106 1.408(3) . ?
N4 C108 1.426(3) . ?
N4 C119 1.389(3) . ?
N5 C104 1.408(3) . ?
N5 C128 1.396(3) . ?
N5 C139 1.421(3) . ?
N6 C74 1.391(3) . ?
N6 C85 1.387(3) . ?
N6 C86 1.427(3) . ?
C74 C75 1.387(3) . ?
C74 C79 1.410(3) . ?
C75 H75 0.9500 . ?
C75 C76 1.379(3) . ?
C76 H76 0.9500 . ?
C76 C77 1.402(4) . ?
C77 H77 0.9500 . ?
C77 C78 1.382(4) . ?
C78 H78 0.9500 . ?
C78 C79 1.390(4) . ?
C79 C80 1.438(4) . ?
C80 C81 1.398(4) . ?
C80 C85 1.412(4) . ?
C81 H81 0.9500 . ?
C81 C82 1.375(5) . ?
C82 H82 0.9500 . ?
C82 C83 1.392(5) . ?
C83 H83 0.9500 . ?
C83 C84 1.382(4) . ?
C84 H84 0.9500 . ?
C84 C85 1.394(4) . ?
C86 C87 1.388(3) . ?
C86 C91 1.394(3) . ?
C87 H87 0.9500 . ?
C87 C88 1.386(3) . ?
C88 H88 0.9500 . ?
C88 C89 1.399(3) . ?
C89 C90 1.400(3) . ?
C89 C92 1.483(3) . ?
C90 H90 0.9500 . ?
C90 C91 1.380(3) . ?
C91 H91 0.9500 . ?
C92 C93 1.382(3) . ?
C92 C101 1.438(3) . ?
C93 H93 0.9500 . ?
C93 C94 1.405(4) . ?
C94 H94 0.9500 . ?
C94 C95 1.355(4) . ?
C95 H95 0.9500 . ?
C95 C96 1.419(4) . ?
C96 C97 1.414(4) . ?
C96 C101 1.439(3) . ?
C97 H97 0.9500 . ?
C97 C98 1.356(4) . ?
C98 H98 0.9500 . ?
C98 C99 1.408(4) . ?
C99 H99 0.9500 . ?
C99 C100 1.377(3) . ?
C100 C101 1.439(3) . ?
C100 C102 1.492(3) . ?
C102 C103 1.402(3) . ?
C102 C107 1.385(3) . ?
C103 H103 0.9500 . ?
C103 C104 1.386(3) . ?
C104 C105 1.422(3) . ?
C105 C106 1.427(3) . ?
C105 B2 1.541(3) . ?
C106 C107 1.387(3) . ?
C107 H107 0.9500 . ?
C108 C109 1.389(3) . ?
C108 C113 1.411(3) . ?
C109 H109 0.9500 . ?
C109 C110 1.392(3) . ?
C110 H110 0.9500 . ?
C110 C111 1.398(3) . ?
C111 C112 1.391(3) . ?
C111 C120 1.544(3) . ?
C112 H112 0.9500 . ?
C112 C113 1.394(3) . ?
C113 C114 1.450(3) . ?
C114 C115 1.385(3) . ?
C114 C119 1.399(3) . ?
C115 H115 0.9500 . ?
C115 C116 1.408(3) . ?
C116 C117 1.395(3) . ?
C116 C124 1.543(3) . ?
C117 H117 0.9500 . ?
C117 C118 1.409(3) . ?
C118 C119 1.402(3) . ?
C118 B2 1.530(3) . ?
C120 C121 1.519(3) . ?
C120 C122 1.536(4) . ?
C120 C123 1.511(4) . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C122 H12G 0.9800 . ?
C122 H12H 0.9800 . ?
C122 H12I 0.9800 . ?
C123 H12P 0.9800 . ?
C123 H12Q 0.9800 . ?
C123 H12R 0.9800 . ?
C124 C125 1.530(4) . ?
C124 C126 1.524(3) . ?
C124 C127 1.525(4) . ?
C125 H12M 0.9800 . ?
C125 H12N 0.9800 . ?
C125 H12O 0.9800 . ?
C126 H12D 0.9800 . ?
C126 H12E 0.9800 . ?
C126 H12F 0.9800 . ?
C127 H12J 0.9800 . ?
C127 H12K 0.9800 . ?
C127 H12L 0.9800 . ?
C128 C129 1.393(3) . ?
C128 C133 1.404(3) . ?
C129 C130 1.411(3) . ?
C129 B2 1.534(3) . ?
C130 H130 0.9500 . ?
C130 C131 1.393(3) . ?
C131 C132 1.406(3) . ?
C131 C140 1.532(3) . ?
C132 H132 0.9500 . ?
C132 C133 1.381(3) . ?
C133 C134 1.447(3) . ?
C134 C135 1.393(3) . ?
C134 C139 1.411(3) . ?
C135 H135 0.9500 . ?
C135 C136 1.392(3) . ?
C136 C137 1.399(4) . ?
C136 C144 1.533(3) . ?
C137 H137 0.9500 . ?
C137 C138 1.393(3) . ?
C138 H138 0.9500 . ?
C138 C139 1.390(3) . ?
C140 C141 1.530(5) . ?
C140 C142 1.540(4) . ?
C140 C143 1.532(4) . ?
C141 H14P 0.9800 . ?
C141 H14Q 0.9800 . ?
C141 H14R 0.9800 . ?
C142 H14M 0.9800 . ?
C142 H14N 0.9800 . ?
C142 H14O 0.9800 . ?
C143 H14D 0.9800 . ?
C143 H14E 0.9800 . ?
C143 H14F 0.9800 . ?
C144 C145 1.525(4) . ?
C144 C146 1.536(4) . ?
C144 C147 1.538(4) . ?
C145 H14B 0.9800 . ?
C145 H14A 0.9800 . ?
C145 H14C 0.9800 . ?
C146 H14G 0.9800 . ?
C146 H14H 0.9800 . ?
C146 H14I 0.9800 . ?
C147 H14J 0.9800 . ?
C147 H14K 0.9800 . ?
C147 H14L 0.9800 . ?
