#------------------------------------------------------------------------------
#$Date: 2024-07-05 20:42:15 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293211 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/31/7063149.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_7063149
loop_
_publ_author_name
'Cao, Jing'
'Zhang, Wenhao'
'Ding, Yeda'
'Zhang, Xuejin'
'Zhang, Yuanyuan'
'Qiao, Dan'
'Biao, Shumin'
'Dong, Xuefei'
'Song, Jiayi'
'Dai, Gaole'
'Zhao, Ruiguo'
'Wang, Qing'
_publ_section_title
;
 Perylene with peripherally fused pyrrole and pyridine: columnar packing,
 anti-Kasha dual emission and reactive oxygen species generation
;
_journal_issue                   20
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9014
_journal_page_last               9019
_journal_paper_doi               10.1039/D4NJ01177E
_journal_volume                  48
_journal_year                    2024
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C39 H20 F10 N2'
_chemical_formula_sum            'C39 H20 F10 N2'
_chemical_formula_weight         706.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-05-09
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-10-12 deposited with the CCDC.	2024-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.948(3)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   10.3159(5)
_cell_length_b                   30.2698(11)
_cell_length_c                   15.1352(6)
_cell_measurement_reflns_used    5975
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      54.408
_cell_measurement_theta_min      2.540
_cell_volume                     4586.8(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_diffrn_ambient_temperature      193.0
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON II'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28223
_diffrn_reflns_point_group_measured_fraction_full 0.768
_diffrn_reflns_point_group_measured_fraction_max 0.751
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.998
_diffrn_reflns_theta_min         2.540
_diffrn_source_current           2.86
_diffrn_source_power             0.1993706
_diffrn_source_voltage           69.71
_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'SADABS; Bruker, 2018'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_description       block
_exptl_crystal_F_000             2148
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details
;
 Flack x determined using 3051 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.09(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1381
_refine_ls_number_reflns         13636
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0486
_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)+(0.07P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1224
_reflns_Friedel_coverage         0.490
_reflns_Friedel_fraction_full    0.534
_reflns_Friedel_fraction_max     0.504
_reflns_number_gt                10466
_reflns_number_total             13636
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj01177e2.cif
_cod_data_source_block           fff
_cod_depositor_comments          'Adding full bibliography for 7063149.cif.'
_cod_database_code               7063149
_shelx_shelxl_version_number     2019/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.985
_shelx_estimated_absorpt_t_min   0.879
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,
 H38B), C73(H73A,H73B), C74(H74A,H74B), C75(H75A,H75B), C76(H76A,H76B),
 C77(H77A,H77B), C112(H11A,H11B), C113(H11C,H11D), C114(H11E,H11F), C115(H11G,
 H11H), C116(H11I,H11J)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C12(H12), C15(H15), C18(H18), C19(H19), C21(H21), C47(H47),
 C48(H48), C51(H51), C54(H54), C57(H57), C58(H58), C60(H60), C86(H86), C87(H87),
  C90(H90), C93(H93), C96(H96), C97(H97), C99(H99)
2.c Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C78(H78A,H78B,H78C), C117(H11K,H11L,H11M)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
C1 C 0.7693(4) 0.52106(19) 0.0296(3) 0.0357(11) Uani 1 1 d . . . . .
C2 C 0.7991(5) 0.54430(17) 0.1119(3) 0.0353(12) Uani 1 1 d . . . . .
C3 C 0.8184(4) 0.52048(19) 0.1902(3) 0.0370(12) Uani 1 1 d . . . . .
C4 C 0.8163(5) 0.47462(18) 0.1898(3) 0.0357(11) Uani 1 1 d . . . . .
C5 C 0.7892(4) 0.45025(18) 0.1133(3) 0.0350(12) Uani 1 1 d . . . . .
C6 C 0.7658(5) 0.47381(19) 0.0295(3) 0.0392(12) Uani 1 1 d . . . . .
C7 C 0.7422(5) 0.54322(19) -0.0538(3) 0.0415(13) Uani 1 1 d . . . . .
C8 C 0.7475(5) 0.59176(18) -0.0467(4) 0.0400(13) Uani 1 1 d . . . . .
H8 H 0.731508 0.608366 -0.101516 0.048 Uiso 1 1 calc R . . . .
C9 C 0.7740(5) 0.61440(19) 0.0338(3) 0.0402(13) Uani 1 1 d . . . . .
H9 H 0.771760 0.645774 0.033215 0.048 Uiso 1 1 calc R . . . .
C10 C 0.8054(5) 0.59131(17) 0.1198(3) 0.0356(12) Uani 1 1 d . . . . .
C11 C 0.8342(5) 0.60827(17) 0.2128(3) 0.0398(12) Uani 1 1 d . . . . .
C12 C 0.8534(5) 0.58217(18) 0.2898(3) 0.0371(12) Uani 1 1 d . . . . .
H12 H 0.870510 0.595314 0.348512 0.044 Uiso 1 1 calc R . . . .
C13 C 0.8472(5) 0.53542(17) 0.2803(3) 0.0351(12) Uani 1 1 d . . . . .
C14 C 0.8384(5) 0.45976(18) 0.2796(3) 0.0378(12) Uani 1 1 d . . . . .
C15 C 0.8399(5) 0.41375(17) 0.2910(3) 0.0374(12) Uani 1 1 d . . . . .
H15 H 0.857439 0.400598 0.349691 0.045 Uiso 1 1 calc R . . . .
C16 C 0.8138(5) 0.38760(17) 0.2096(3) 0.0379(12) Uani 1 1 d . . . . .
C17 C 0.7849(5) 0.40383(18) 0.1195(3) 0.0398(13) Uani 1 1 d . . . . .
C18 C 0.7590(4) 0.38121(17) 0.0333(3) 0.0359(12) Uani 1 1 d . . . . .
H18 H 0.758563 0.349834 0.032270 0.043 Uiso 1 1 calc R . . . .
C19 C 0.7350(5) 0.40385(19) -0.0465(4) 0.0438(13) Uani 1 1 d . . . . .
H19 H 0.715657 0.387395 -0.101614 0.053 Uiso 1 1 calc R . . . .
C20 C 0.7373(5) 0.45126(18) -0.0525(3) 0.0383(12) Uani 1 1 d . . . . .
C21 C 0.7139(4) 0.47699(19) -0.1337(3) 0.0386(12) Uani 1 1 d . . . . .
H21 H 0.695722 0.462166 -0.190673 0.046 Uiso 1 1 calc R . . . .
C22 C 0.8379(5) 0.65669(17) 0.2254(3) 0.0376(12) Uani 1 1 d . . . . .
C23 C 0.9243(5) 0.68428(18) 0.1940(4) 0.0418(12) Uani 1 1 d . . . . .
C24 C 0.9279(6) 0.72908(19) 0.2068(4) 0.0493(14) Uani 1 1 d . . . . .
C25 C 0.8477(6) 0.74950(18) 0.2545(4) 0.0441(13) Uani 1 1 d . . . . .
C26 C 0.7645(5) 0.72226(19) 0.2908(4) 0.0469(14) Uani 1 1 d . . . . .
C27 C 0.7617(5) 0.67842(18) 0.2770(3) 0.0413(12) Uani 1 1 d . . . . .
C28 C 0.8169(5) 0.33785(18) 0.2247(3) 0.0397(12) Uani 1 1 d . . . . .
C29 C 0.9312(5) 0.31702(18) 0.2746(3) 0.0406(12) Uani 1 1 d . . . . .
C30 C 0.9346(5) 0.27164(19) 0.2873(4) 0.0434(13) Uani 1 1 d . . . . .
C31 C 0.8231(6) 0.24665(19) 0.2503(4) 0.0496(14) Uani 1 1 d . . . . .
C32 C 0.7087(5) 0.26653(19) 0.2008(4) 0.0471(13) Uani 1 1 d . . . . .
C33 C 0.7072(5) 0.31204(18) 0.1886(4) 0.0449(13) Uani 1 1 d . . . . .
C34 C 0.8754(5) 0.49885(19) 0.4345(3) 0.0400(11) Uani 1 1 d . . . . .
H34A H 0.954191 0.516994 0.463159 0.048 Uiso 1 1 calc R . . . .
H34B H 0.891116 0.468458 0.458870 0.048 Uiso 1 1 calc R . . . .
C35 C 0.7489(5) 0.51828(18) 0.4594(3) 0.0418(12) Uani 1 1 d . . . . .
H35A H 0.768810 0.523454 0.525929 0.050 Uiso 1 1 calc R . . . .
H35B H 0.727457 0.547177 0.428756 0.050 Uiso 1 1 calc R . . . .
C36 C 0.6299(5) 0.48888(19) 0.4328(4) 0.0461(14) Uani 1 1 d . . . . .
H36A H 0.646810 0.461293 0.468931 0.055 Uiso 1 1 calc R . . . .
H36B H 0.615479 0.480919 0.367742 0.055 Uiso 1 1 calc R . . . .
C37 C 0.5015(5) 0.5116(2) 0.4487(4) 0.0527(15) Uani 1 1 d . . . . .
H37A H 0.518089 0.521185 0.512953 0.063 Uiso 1 1 calc R . . . .
H37B H 0.481918 0.538277 0.409846 0.063 Uiso 1 1 calc R . . . .
C38 C 0.3827(5) 0.4816(2) 0.4273(4) 0.0599(17) Uani 1 1 d . . . . .
H38A H 0.397546 0.457048 0.471952 0.072 Uiso 1 1 calc R . . . .
H38B H 0.374368 0.468591 0.366184 0.072 Uiso 1 1 calc R . . . .
C39 C 0.2534(6) 0.5046(3) 0.4294(4) 0.0657(18) Uani 1 1 d . . . . .
H39A H 0.266877 0.522977 0.484172 0.098 Uiso 1 1 calc GR . . . .
H39B H 0.184254 0.482500 0.430103 0.098 Uiso 1 1 calc GR . . . .
H39C H 0.225310 0.523268 0.375247 0.098 Uiso 1 1 calc GR . . . .
C40 C 0.4423(4) 0.51781(18) 1.0496(3) 0.0344(11) Uani 1 1 d . . . . .
C41 C 0.4339(4) 0.56060(17) 1.0106(3) 0.0327(11) Uani 1 1 d . . . . .
C42 C 0.4068(5) 0.56202(17) 0.9171(3) 0.0358(11) Uani 1 1 d . . . . .
C43 C 0.3920(5) 0.52428(18) 0.8636(3) 0.0381(12) Uani 1 1 d . . . . .
C44 C 0.3954(4) 0.48181(17) 0.9001(3) 0.0329(11) Uani 1 1 d . . . . .
C45 C 0.4184(4) 0.47964(17) 0.9956(3) 0.0339(11) Uani 1 1 d . . . . .
C46 C 0.4694(4) 0.51391(18) 1.1449(3) 0.0352(12) Uani 1 1 d . . . . .
C47 C 0.4907(5) 0.55420(18) 1.1969(4) 0.0389(12) Uani 1 1 d . . . . .
H47 H 0.513170 0.552654 1.261499 0.047 Uiso 1 1 calc R . . . .
C48 C 0.4791(5) 0.59519(17) 1.1549(3) 0.0367(12) Uani 1 1 d . . . . .
H48 H 0.490271 0.620936 1.191865 0.044 Uiso 1 1 calc R . . . .
C49 C 0.4510(5) 0.60029(17) 1.0584(3) 0.0379(12) Uani 1 1 d . . . . .
C50 C 0.4382(4) 0.64000(16) 1.0035(3) 0.0346(11) Uani 1 1 d . . . . .
C51 C 0.4134(5) 0.63907(17) 0.9076(3) 0.0370(12) Uani 1 1 d . . . . .
H51 H 0.407720 0.665936 0.874419 0.044 Uiso 1 1 calc R . . . .
C52 C 0.3973(5) 0.59887(17) 0.8615(3) 0.0368(12) Uani 1 1 d . . . . .
C53 C 0.3717(5) 0.53564(17) 0.7732(3) 0.0355(12) Uani 1 1 d . . . . .
C54 C 0.3551(4) 0.50150(19) 0.7126(3) 0.0387(12) Uani 1 1 d . . . . .
H54 H 0.341112 0.507015 0.649176 0.046 Uiso 1 1 calc R . . . .
C55 C 0.3590(5) 0.45776(17) 0.7460(3) 0.0372(12) Uani 1 1 d . . . . .
C56 C 0.3752(5) 0.44586(17) 0.8403(3) 0.0374(12) Uani 1 1 d . . . . .
C57 C 0.3764(5) 0.40426(18) 0.8865(3) 0.0368(12) Uani 1 1 d . . . . .
H57 H 0.358748 0.378226 0.850589 0.044 Uiso 1 1 calc R . . . .
C58 C 0.4008(4) 0.40003(17) 0.9766(3) 0.0364(12) Uani 1 1 d . . . . .
H58 H 0.400685 0.371390 1.002253 0.044 Uiso 1 1 calc R . . . .
C59 C 0.4277(5) 0.43814(17) 1.0368(3) 0.0365(12) Uani 1 1 d . . . . .
C60 C 0.4562(4) 0.43801(18) 1.1335(3) 0.0363(12) Uani 1 1 d . . . . .
H60 H 0.460008 0.410176 1.163001 0.044 Uiso 1 1 calc R . . . .
C61 C 0.4560(5) 0.68423(17) 1.0468(3) 0.0391(12) Uani 1 1 d . . . . .
C62 C 0.3787(5) 0.69831(17) 1.1069(3) 0.0409(12) Uani 1 1 d . . . . .
C63 C 0.3935(5) 0.73832(18) 1.1470(4) 0.0438(13) Uani 1 1 d . . . . .
C64 C 0.4851(6) 0.76755(18) 1.1272(4) 0.0457(13) Uani 1 1 d . . . . .
C65 C 0.5643(5) 0.75590(18) 1.0700(4) 0.0440(13) Uani 1 1 d . . . . .
C66 C 0.5472(5) 0.71528(17) 1.0324(3) 0.0377(12) Uani 1 1 d . . . . .
C67 C 0.3334(5) 0.42073(17) 0.6761(3) 0.0376(12) Uani 1 1 d . . . . .
C68 C 0.2179(5) 0.41927(18) 0.6052(3) 0.0417(13) Uani 1 1 d . . . . .
C69 C 0.1926(5) 0.38476(19) 0.5450(3) 0.0471(14) Uani 1 1 d . . . . .
C70 C 0.2840(5) 0.35060(18) 0.5528(4) 0.0451(13) Uani 1 1 d . . . . .
C71 C 0.3978(5) 0.35137(18) 0.6213(4) 0.0425(13) Uani 1 1 d . . . . .
C72 C 0.4235(5) 0.38637(17) 0.6819(3) 0.0383(12) Uani 1 1 d . . . . .
C73 C 0.3546(5) 0.60975(17) 0.6906(3) 0.0389(12) Uani 1 1 d . . . . .
H73A H 0.273711 0.627934 0.686754 0.047 Uiso 1 1 calc R . . . .
H73B H 0.336273 0.589681 0.637384 0.047 Uiso 1 1 calc R . . . .
C74 C 0.4659(6) 0.6394(2) 0.6838(4) 0.0516(15) Uani 1 1 d . . . . .
H74A H 0.543917 0.621347 0.679024 0.062 Uiso 1 1 calc R . . . .
H74B H 0.492193 0.657260 0.740155 0.062 Uiso 1 1 calc R . . . .
C75 C 0.4283(6) 0.6712(2) 0.5999(4) 0.0601(17) Uani 1 1 d . . . . .
H75A H 0.344030 0.686647 0.600782 0.072 Uiso 1 1 calc R . . . .
H75B H 0.499096 0.693746 0.604955 0.072 Uiso 1 1 calc R . . . .
C76 C 0.4118(6) 0.6481(2) 0.5142(4) 0.0643(18) Uani 1 1 d . . . . .
H76A H 0.344623 0.624305 0.508921 0.077 Uiso 1 1 calc R . . . .
H76B H 0.497506 0.634930 0.509009 0.077 Uiso 1 1 calc R . . . .
C77 C 0.3612(8) 0.6858(3) 0.4344(4) 0.081(2) Uani 1 1 d . . . . .
H77A H 0.284497 0.702854 0.445008 0.097 Uiso 1 1 calc R . . . .
H77B H 0.434226 0.706326 0.430484 0.097 Uiso 1 1 calc R . . . .
C78 C 0.3205(8) 0.6570(3) 0.3494(5) 0.093(3) Uani 1 1 d . . . . .
H78A H 0.340970 0.626055 0.365813 0.140 Uiso 1 1 calc GR . . . .
H78B H 0.369971 0.666345 0.304858 0.140 Uiso 1 1 calc GR . . . .
H78C H 0.224449 0.660251 0.322966 0.140 Uiso 1 1 calc GR . . . .
C79 C 1.1092(4) 0.47999(17) 1.0555(3) 0.0340(11) Uani 1 1 d . . . . .
C80 C 1.0919(5) 0.43749(17) 1.0131(3) 0.0355(12) Uani 1 1 d . . . . .
C81 C 1.0588(5) 0.43652(18) 0.9205(3) 0.0369(12) Uani 1 1 d . . . . .
C82 C 1.0405(5) 0.47412(18) 0.8684(3) 0.0374(12) Uani 1 1 d . . . . .
C83 C 1.0590(5) 0.51618(18) 0.9033(3) 0.0371(12) Uani 1 1 d . . . . .
C84 C 1.0932(4) 0.51909(18) 1.0005(3) 0.0343(11) Uani 1 1 d . . . . .
C85 C 1.1368(4) 0.48321(17) 1.1482(3) 0.0343(12) Uani 1 1 d . . . . .
C86 C 1.1478(5) 0.44294(18) 1.1992(3) 0.0385(12) Uani 1 1 d . . . . .
H86 H 1.168940 0.444131 1.263784 0.046 Uiso 1 1 calc R . . . .
C87 C 1.1284(4) 0.40284(18) 1.1566(3) 0.0365(12) Uani 1 1 d . . . . .
H87 H 1.132571 0.377116 1.193103 0.044 Uiso 1 1 calc R . . . .
C88 C 1.1028(5) 0.39760(17) 1.0620(3) 0.0356(11) Uani 1 1 d . . . . .
C89 C 1.0802(5) 0.35864(17) 1.0055(3) 0.0379(12) Uani 1 1 d . . . . .
C90 C 1.0431(5) 0.35912(17) 0.9096(3) 0.0368(12) Uani 1 1 d . . . . .
H90 H 1.027620 0.332332 0.875958 0.044 Uiso 1 1 calc R . . . .
C91 C 1.0295(5) 0.39994(17) 0.8649(4) 0.0385(12) Uani 1 1 d . . . . .
C92 C 0.9987(5) 0.46319(18) 0.7769(3) 0.0393(12) Uani 1 1 d . . . . .
C93 C 0.9726(5) 0.49869(19) 0.7156(3) 0.0380(11) Uani 1 1 d . . . . .
H93 H 0.943487 0.493389 0.652053 0.046 Uiso 1 1 calc R . . . .
C94 C 0.9896(5) 0.54202(17) 0.7489(3) 0.0362(12) Uani 1 1 d . . . . .
C95 C 1.0344(4) 0.55253(17) 0.8457(3) 0.0363(12) Uani 1 1 d . . . . .
C96 C 1.0582(5) 0.59539(17) 0.8883(3) 0.0359(12) Uani 1 1 d . . . . .
H96 H 1.049598 0.621322 0.851984 0.043 Uiso 1 1 calc R . . . .
C97 C 1.0935(4) 0.59850(17) 0.9819(3) 0.0345(11) Uani 1 1 d . . . . .
H97 H 1.107294 0.627073 1.008446 0.041 Uiso 1 1 calc R . . . .
C98 C 1.1108(4) 0.56032(18) 1.0423(3) 0.0356(12) Uani 1 1 d . . . . .
C99 C 1.1409(4) 0.55979(18) 1.1388(3) 0.0371(12) Uani 1 1 d . . . . .
H99 H 1.153005 0.587597 1.168748 0.045 Uiso 1 1 calc R . . . .
C100 C 1.0902(5) 0.31367(17) 1.0497(3) 0.0386(12) Uani 1 1 d . . . . .
C101 C 1.2052(5) 0.30047(18) 1.1139(3) 0.0402(12) Uani 1 1 d . . . . .
C102 C 1.2145(5) 0.25942(18) 1.1543(3) 0.0432(13) Uani 1 1 d . . . . .
C103 C 1.1094(6) 0.23038(18) 1.1325(4) 0.0447(13) Uani 1 1 d . . . . .
C104 C 0.9951(5) 0.24249(18) 1.0688(4) 0.0436(13) Uani 1 1 d . . . . .
C105 C 0.9848(5) 0.28315(18) 1.0277(3) 0.0411(12) Uani 1 1 d . . . . .
C106 C 0.9592(5) 0.57884(17) 0.6817(3) 0.0350(11) Uani 1 1 d . . . . .
C107 C 1.0252(5) 0.58142(17) 0.6116(3) 0.0380(12) Uani 1 1 d . . . . .
C108 C 1.0012(5) 0.61534(18) 0.5496(3) 0.0406(12) Uani 1 1 d . . . . .
C109 C 0.9101(5) 0.64816(19) 0.5553(3) 0.0454(13) Uani 1 1 d . . . . .
C110 C 0.8435(5) 0.64571(17) 0.6253(3) 0.0379(12) Uani 1 1 d . . . . .
C111 C 0.8679(5) 0.61189(17) 0.6863(3) 0.0381(12) Uani 1 1 d . . . . .
C112 C 0.9506(5) 0.38862(18) 0.6925(3) 0.0422(12) Uani 1 1 d . . . . .
H11A H 1.026654 0.369475 0.688194 0.051 Uiso 1 1 calc R . . . .
H11B H 0.930191 0.407918 0.638058 0.051 Uiso 1 1 calc R . . . .
C113 C 0.8290(6) 0.3595(2) 0.6916(4) 0.0527(15) Uani 1 1 d . . . . .
H11C H 0.849440 0.339644 0.745110 0.063 Uiso 1 1 calc R . . . .
H11D H 0.752726 0.378428 0.696314 0.063 Uiso 1 1 calc R . . . .
C114 C 0.7899(6) 0.3318(2) 0.6050(4) 0.0612(17) Uani 1 1 d . . . . .
H11E H 0.871381 0.320014 0.589860 0.073 Uiso 1 1 calc R . . . .
H11F H 0.734570 0.306507 0.615259 0.073 Uiso 1 1 calc R . . . .
C115 C 0.7139(6) 0.3588(2) 0.5279(4) 0.0576(16) Uani 1 1 d . . . . .
H11G H 0.774502 0.380688 0.510392 0.069 Uiso 1 1 calc R . . . .
H11H H 0.642514 0.375178 0.547453 0.069 Uiso 1 1 calc R . . . .
C116 C 0.6465(7) 0.3279(2) 0.4390(4) 0.0653(18) Uani 1 1 d . . . . .
H11I H 0.718190 0.316017 0.412447 0.078 Uiso 1 1 calc R . . . .
H11J H 0.600339 0.302500 0.459203 0.078 Uiso 1 1 calc R . . . .
C117 C 0.5438(7) 0.3542(2) 0.3635(4) 0.073(2) Uani 1 1 d . . . . .
H11K H 0.459975 0.357893 0.382396 0.110 Uiso 1 1 calc GR . . . .
H11L H 0.526666 0.337817 0.306050 0.110 Uiso 1 1 calc GR . . . .
H11M H 0.580804 0.383299 0.355235 0.110 Uiso 1 1 calc GR . . . .
F1 F 1.0048(3) 0.66707(10) 0.1435(2) 0.0480(7) Uani 1 1 d . . . . .
F2 F 1.0149(3) 0.75420(10) 0.1727(2) 0.0539(8) Uani 1 1 d . . . . .
F3 F 0.8541(3) 0.79274(11) 0.2682(2) 0.0563(8) Uani 1 1 d . . . . .
F4 F 0.6888(3) 0.74160(10) 0.3403(2) 0.0533(8) Uani 1 1 d . . . . .
F5 F 0.6780(3) 0.65476(10) 0.31401(19) 0.0452(7) Uani 1 1 d . . . . .
F6 F 0.5927(3) 0.33028(10) 0.1423(2) 0.0491(8) Uani 1 1 d . . . . .
F7 F 0.5986(3) 0.24330(10) 0.1670(2) 0.0541(8) Uani 1 1 d . . . . .
F8 F 0.8259(3) 0.20238(11) 0.2638(2) 0.0558(8) Uani 1 1 d . . . . .
F9 F 1.0460(3) 0.25199(10) 0.3342(2) 0.0507(8) Uani 1 1 d . . . . .
F10 F 1.0432(3) 0.34000(10) 0.30986(19) 0.0443(7) Uani 1 1 d . . . . .
F11 F 0.2846(3) 0.67127(10) 1.12428(18) 0.0428(7) Uani 1 1 d . . . . .
F12 F 0.3179(3) 0.75117(10) 1.2044(2) 0.0505(8) Uani 1 1 d . . . . .
F13 F 0.5006(3) 0.80821(10) 1.1699(2) 0.0552(8) Uani 1 1 d . . . . .
F14 F 0.6520(3) 0.78508(10) 1.0534(2) 0.0504(8) Uani 1 1 d . . . . .
F15 F 0.6240(3) 0.70557(9) 0.97388(19) 0.0439(7) Uani 1 1 d . . . . .
F16 F 0.1278(3) 0.45174(10) 0.5950(2) 0.0486(8) Uani 1 1 d . . . . .
F17 F 0.0794(3) 0.38462(11) 0.4782(2) 0.0599(9) Uani 1 1 d . . . . .
F18 F 0.2581(3) 0.31634(11) 0.4952(2) 0.0563(8) Uani 1 1 d . . . . .
F19 F 0.4839(3) 0.31766(10) 0.62826(19) 0.0474(8) Uani 1 1 d . . . . .
F20 F 0.5362(3) 0.38590(10) 0.74473(18) 0.0417(7) Uani 1 1 d . . . . .
F21 F 1.3105(3) 0.32744(10) 1.13498(19) 0.0452(7) Uani 1 1 d . . . . .
F22 F 1.3273(3) 0.24784(10) 1.2123(2) 0.0523(8) Uani 1 1 d . . . . .
F23 F 1.1213(3) 0.19090(10) 1.1714(2) 0.0559(8) Uani 1 1 d . . . . .
F24 F 0.8917(3) 0.21442(10) 1.0489(2) 0.0517(8) Uani 1 1 d . . . . .
F25 F 0.8711(3) 0.29310(9) 0.96853(19) 0.0423(7) Uani 1 1 d . . . . .
F26 F 0.8003(3) 0.60993(10) 0.74998(19) 0.0429(7) Uani 1 1 d . . . . .
F27 F 0.7538(3) 0.67733(10) 0.6304(2) 0.0493(8) Uani 1 1 d . . . . .
F28 F 0.8861(3) 0.68180(10) 0.4956(2) 0.0517(8) Uani 1 1 d . . . . .
F29 F 1.0657(3) 0.61881(10) 0.48297(19) 0.0480(8) Uani 1 1 d . . . . .
F30 F 1.1129(3) 0.55119(10) 0.60090(19) 0.0430(7) Uani 1 1 d . . . . .
N1 N 0.7163(4) 0.52007(17) -0.1329(3) 0.0434(11) Uani 1 1 d . . . . .
N2 N 0.8602(4) 0.49800(15) 0.3356(2) 0.0366(9) Uani 1 1 d . . . . .
N3 N 0.4781(4) 0.47391(15) 1.1859(3) 0.0391(10) Uani 1 1 d . . . . .
N4 N 0.3766(4) 0.58338(14) 0.7719(3) 0.0386(10) Uani 1 1 d . . . . .
N5 N 1.1536(4) 0.52486(15) 1.1900(3) 0.0411(11) Uani 1 1 d . . . . .
N6 N 0.9906(4) 0.41635(14) 0.7741(3) 0.0370(10) 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 0.0137 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'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 '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
C2 C1 C6 120.3(5) . . ?
C7 C1 C2 121.1(5) . . ?
C7 C1 C6 118.7(5) . . ?
C1 C2 C10 124.9(5) . . ?
C3 C2 C1 117.6(5) . . ?
C3 C2 C10 117.5(5) . . ?
C2 C3 C4 121.8(5) . . ?
C2 C3 C13 129.1(5) . . ?
C4 C3 C13 109.1(5) . . ?
C3 C4 C14 108.6(5) . . ?
C5 C4 C3 123.5(5) . . ?
C5 C4 C14 127.8(5) . . ?
C4 C5 C6 116.6(5) . . ?
C4 C5 C17 119.5(5) . . ?
C17 C5 C6 123.9(5) . . ?
C5 C6 C1 120.1(5) . . ?
C20 C6 C1 119.6(5) . . ?
C20 C6 C5 120.4(5) . . ?
C1 C7 C8 114.7(5) . . ?
N1 C7 C1 120.2(5) . . ?
N1 C7 C8 125.1(5) . . ?
C7 C8 H8 118.0 . . ?
C9 C8 C7 124.1(5) . . ?
C9 C8 H8 118.0 . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 120.9(5) . . ?
C10 C9 H9 119.5 . . ?
C2 C10 C9 114.3(5) . . ?
C2 C10 C11 115.2(4) . . ?
C9 C10 C11 130.4(5) . . ?
C10 C11 C22 117.8(4) . . ?
C12 C11 C10 124.5(5) . . ?
C12 C11 C22 117.7(4) . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C13 119.3(5) . . ?
C13 C12 H12 120.4 . . ?
C3 C13 C12 114.5(5) . . ?
N2 C13 C3 106.8(4) . . ?
N2 C13 C12 138.7(4) . . ?
C4 C14 C15 115.7(5) . . ?
C4 C14 N2 106.4(4) . . ?
C15 C14 N2 137.7(5) . . ?
C14 C15 H15 121.7 . . ?
C14 C15 C16 116.6(5) . . ?
C16 C15 H15 121.7 . . ?
C15 C16 C28 115.1(5) . . ?
C17 C16 C15 126.1(5) . . ?
C17 C16 C28 118.7(4) . . ?
C5 C17 C16 114.1(5) . . ?
C5 C17 C18 114.5(4) . . ?
C16 C17 C18 131.2(5) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.3(5) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 H19 118.1 . . ?
C18 C19 C20 123.8(5) . . ?
C20 C19 H19 118.1 . . ?
C6 C20 C19 116.0(5) . . ?
C6 C20 C21 117.3(5) . . ?
C21 C20 C19 126.7(5) . . ?
C20 C21 H21 118.7 . . ?
N1 C21 C20 122.7(5) . . ?
N1 C21 H21 118.7 . . ?
C23 C22 C11 123.6(5) . . ?
C23 C22 C27 113.7(5) . . ?
C27 C22 C11 122.5(5) . . ?
C24 C23 C22 123.1(5) . . ?
F1 C23 C22 119.4(5) . . ?
F1 C23 C24 117.4(5) . . ?
C23 C24 C25 121.5(5) . . ?
F2 C24 C23 119.7(5) . . ?
F2 C24 C25 118.8(5) . . ?
C24 C25 C26 116.6(5) . . ?
F3 C25 C24 120.9(5) . . ?
F3 C25 C26 122.4(5) . . ?
C27 C26 C25 121.1(5) . . ?
F4 C26 C25 117.3(5) . . ?
F4 C26 C27 121.7(5) . . ?
C26 C27 C22 123.9(5) . . ?
C26 C27 F5 117.0(5) . . ?
F5 C27 C22 119.1(5) . . ?
C29 C28 C16 121.0(4) . . ?
C33 C28 C16 121.1(5) . . ?
C33 C28 C29 117.9(5) . . ?
C30 C29 C28 121.0(5) . . ?
F10 C29 C28 121.1(5) . . ?
F10 C29 C30 117.9(5) . . ?
C31 C30 C29 119.8(5) . . ?
F9 C30 C29 120.3(5) . . ?
F9 C30 C31 119.9(5) . . ?
C32 C31 C30 120.3(5) . . ?
F8 C31 C30 119.8(5) . . ?
F8 C31 C32 119.9(5) . . ?
C31 C32 C33 119.1(5) . . ?
F7 C32 C31 121.3(5) . . ?
F7 C32 C33 119.5(5) . . ?
C28 C33 C32 121.9(5) . . ?
F6 C33 C28 120.7(5) . . ?
F6 C33 C32 117.3(5) . . ?
H34A C34 H34B 108.0 . . ?
C35 C34 H34A 109.4 . . ?
C35 C34 H34B 109.4 . . ?
N2 C34 H34A 109.4 . . ?
N2 C34 H34B 109.4 . . ?
N2 C34 C35 111.3(4) . . ?
C34 C35 H35A 109.0 . . ?
C34 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C36 C35 C34 113.1(4) . . ?
C36 C35 H35A 109.0 . . ?
C36 C35 H35B 109.0 . . ?
C35 C36 H36A 109.3 . . ?
C35 C36 H36B 109.3 . . ?
C35 C36 C37 111.7(4) . . ?
H36A C36 H36B 108.0 . . ?
C37 C36 H36A 109.3 . . ?
C37 C36 H36B 109.3 . . ?
C36 C37 H37A 109.1 . . ?
C36 C37 H37B 109.1 . . ?
H37A C37 H37B 107.9 . . ?
C38 C37 C36 112.3(5) . . ?
C38 C37 H37A 109.1 . . ?
C38 C37 H37B 109.1 . . ?
C37 C38 H38A 108.9 . . ?
C37 C38 H38B 108.9 . . ?
C37 C38 C39 113.3(5) . . ?
H38A C38 H38B 107.7 . . ?
C39 C38 H38A 108.9 . . ?
C39 C38 H38B 108.9 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C45 C40 C41 121.8(4) . . ?
C45 C40 C46 119.4(5) . . ?
C46 C40 C41 118.7(5) . . ?
C42 C41 C40 115.7(5) . . ?
C42 C41 C49 118.5(5) . . ?
C49 C41 C40 125.8(5) . . ?
C41 C42 C43 122.8(5) . . ?
C41 C42 C52 128.1(5) . . ?
C52 C42 C43 109.1(4) . . ?
C42 C43 C44 122.6(4) . . ?
C53 C43 C42 110.1(5) . . ?
C53 C43 C44 127.3(5) . . ?
C43 C44 C45 115.5(5) . . ?
C43 C44 C56 118.4(4) . . ?
C56 C44 C45 126.1(5) . . ?
C40 C45 C44 121.4(4) . . ?
C59 C45 C40 119.9(4) . . ?
C59 C45 C44 118.4(5) . . ?
C40 C46 C47 117.2(5) . . ?
N3 C46 C40 121.4(5) . . ?
N3 C46 C47 121.5(4) . . ?
C46 C47 H47 119.3 . . ?
C48 C47 C46 121.5(5) . . ?
C48 C47 H47 119.3 . . ?
C47 C48 H48 118.7 . . ?
C47 C48 C49 122.7(5) . . ?
C49 C48 H48 118.7 . . ?
C41 C49 C48 114.1(5) . . ?
C41 C49 C50 115.8(4) . . ?
C48 C49 C50 130.1(5) . . ?
C49 C50 C61 120.8(4) . . ?
C51 C50 C49 122.8(4) . . ?
C51 C50 C61 116.4(4) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 C50 120.2(5) . . ?
C52 C51 H51 119.9 . . ?
C42 C52 C51 114.6(5) . . ?
C42 C52 N4 106.9(4) . . ?
C51 C52 N4 138.5(5) . . ?
C43 C53 N4 105.4(4) . . ?
C54 C53 C43 116.3(5) . . ?
C54 C53 N4 138.3(5) . . ?
C53 C54 H54 120.7 . . ?
C53 C54 C55 118.7(4) . . ?
C55 C54 H54 120.7 . . ?
C54 C55 C56 125.1(5) . . ?
C54 C55 C67 117.1(4) . . ?
C56 C55 C67 117.7(4) . . ?
C44 C56 C55 114.2(5) . . ?
C44 C56 C57 112.6(4) . . ?
C57 C56 C55 133.2(5) . . ?
C56 C57 H57 118.0 . . ?
C58 C57 C56 124.0(5) . . ?
C58 C57 H57 118.0 . . ?
C57 C58 H58 119.2 . . ?
C57 C58 C59 121.7(5) . . ?
C59 C58 H58 119.2 . . ?
C45 C59 C58 116.9(5) . . ?
C45 C59 C60 115.9(5) . . ?
C60 C59 C58 127.1(5) . . ?
C59 C60 H60 117.5 . . ?
N3 C60 C59 125.0(5) . . ?
N3 C60 H60 117.5 . . ?
C62 C61 C50 121.9(5) . . ?
C66 C61 C50 124.1(4) . . ?
C66 C61 C62 114.1(4) . . ?
C63 C62 C61 122.8(5) . . ?
F11 C62 C61 119.3(4) . . ?
F11 C62 C63 118.0(5) . . ?
C62 C63 C64 119.2(5) . . ?
C62 C63 F12 121.7(5) . . ?
F12 C63 C64 119.0(5) . . ?
C63 C64 F13 118.5(5) . . ?
C65 C64 C63 121.1(5) . . ?
C65 C64 F13 120.3(5) . . ?
C66 C65 C64 117.6(5) . . ?
F14 C65 C64 118.9(5) . . ?
F14 C65 C66 123.5(5) . . ?
C65 C66 C61 125.2(5) . . ?
C65 C66 F15 115.9(5) . . ?
F15 C66 C61 118.9(4) . . ?
C68 C67 C55 122.0(4) . . ?
C72 C67 C55 120.6(4) . . ?
C72 C67 C68 117.4(5) . . ?
C69 C68 C67 121.7(5) . . ?
F16 C68 C67 120.4(4) . . ?
F16 C68 C69 117.9(4) . . ?
C68 C69 C70 119.7(4) . . ?
F17 C69 C68 119.6(4) . . ?
F17 C69 C70 120.7(5) . . ?
C71 C70 C69 119.7(5) . . ?
F18 C70 C69 119.8(5) . . ?
F18 C70 C71 120.5(5) . . ?
C70 C71 C72 120.5(5) . . ?
F19 C71 C70 118.6(5) . . ?
F19 C71 C72 120.9(5) . . ?
C67 C72 C71 121.0(5) . . ?
F20 C72 C67 121.3(4) . . ?
F20 C72 C71 117.8(4) . . ?
H73A C73 H73B 107.5 . . ?
C74 C73 H73A 108.4 . . ?
C74 C73 H73B 108.4 . . ?
N4 C73 H73A 108.4 . . ?
N4 C73 H73B 108.4 . . ?
N4 C73 C74 115.5(4) . . ?
C73 C74 H74A 109.1 . . ?
C73 C74 H74B 109.1 . . ?
C73 C74 C75 112.6(5) . . ?
H74A C74 H74B 107.8 . . ?
C75 C74 H74A 109.1 . . ?
C75 C74 H74B 109.1 . . ?
C74 C75 H75A 109.1 . . ?
C74 C75 H75B 109.1 . . ?
H75A C75 H75B 107.8 . . ?
C76 C75 C74 112.6(6) . . ?
C76 C75 H75A 109.1 . . ?
C76 C75 H75B 109.1 . . ?
C75 C76 H76A 110.6 . . ?
C75 C76 H76B 110.6 . . ?
C75 C76 C77 105.7(6) . . ?
H76A C76 H76B 108.7 . . ?
C77 C76 H76A 110.6 . . ?
C77 C76 H76B 110.6 . . ?
C76 C77 H77A 111.5 . . ?
C76 C77 H77B 111.5 . . ?
H77A C77 H77B 109.3 . . ?
C78 C77 C76 101.4(6) . . ?
C78 C77 H77A 111.5 . . ?
C78 C77 H77B 111.5 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C80 C79 C84 119.8(4) . . ?
C85 C79 C80 119.9(5) . . ?
C85 C79 C84 120.3(4) . . ?
C81 C80 C79 117.1(5) . . ?
C81 C80 C88 119.4(5) . . ?
C88 C80 C79 123.4(4) . . ?
C80 C81 C82 122.7(5) . . ?
C80 C81 C91 127.5(5) . . ?
C82 C81 C91 109.6(5) . . ?
C81 C82 C83 124.1(5) . . ?
C81 C82 C92 110.0(5) . . ?
C83 C82 C92 125.9(5) . . ?
C82 C83 C84 115.4(5) . . ?
C82 C83 C95 120.4(5) . . ?
C95 C83 C84 124.0(5) . . ?
C83 C84 C79 120.8(4) . . ?
C98 C84 C79 119.5(4) . . ?
C98 C84 C83 119.7(5) . . ?
C79 C85 C86 117.5(5) . . ?
C79 C85 N5 120.0(5) . . ?
N5 C85 C86 122.4(4) . . ?
C85 C86 H86 119.4 . . ?
C87 C86 C85 121.2(5) . . ?
C87 C86 H86 119.4 . . ?
C86 C87 H87 118.2 . . ?
C86 C87 C88 123.6(5) . . ?
C88 C87 H87 118.2 . . ?
C80 C88 C89 114.2(4) . . ?
C87 C88 C80 114.3(5) . . ?
C87 C88 C89 131.5(5) . . ?
C88 C89 C100 119.4(4) . . ?
C90 C89 C88 124.5(5) . . ?
C90 C89 C100 116.0(5) . . ?
C89 C90 H90 120.8 . . ?
C91 C90 C89 118.5(5) . . ?
C91 C90 H90 120.8 . . ?
C81 C91 C90 115.7(5) . . ?
C81 C91 N6 106.1(4) . . ?
C90 C91 N6 138.2(5) . . ?
C82 C92 C93 116.2(5) . . ?
C82 C92 N6 105.7(4) . . ?
C93 C92 N6 138.1(5) . . ?
C92 C93 H93 120.3 . . ?
C94 C93 C92 119.5(4) . . ?
C94 C93 H93 120.3 . . ?
C93 C94 C95 123.1(5) . . ?
C93 C94 C106 117.9(4) . . ?
C95 C94 C106 119.0(4) . . ?
C83 C95 C94 115.0(5) . . ?
C83 C95 C96 116.5(4) . . ?
C96 C95 C94 128.5(5) . . ?
C95 C96 H96 120.2 . . ?
C97 C96 C95 119.7(5) . . ?
C97 C96 H96 120.2 . . ?
C96 C97 H97 118.2 . . ?
C96 C97 C98 123.6(5) . . ?
C98 C97 H97 118.2 . . ?
C84 C98 C97 116.3(4) . . ?
C84 C98 C99 115.5(5) . . ?
C99 C98 C97 128.2(5) . . ?
C98 C99 H99 116.9 . . ?
N5 C99 C98 126.1(5) . . ?
N5 C99 H99 116.9 . . ?
C101 C100 C89 121.4(4) . . ?
C101 C100 C105 117.1(5) . . ?
C105 C100 C89 121.4(5) . . ?
C102 C101 C100 121.5(5) . . ?
F21 C101 C100 119.8(5) . . ?
F21 C101 C102 118.7(4) . . ?
C103 C102 C101 120.3(5) . . ?
F22 C102 C101 119.2(5) . . ?
F22 C102 C103 120.4(5) . . ?
C102 C103 C104 119.3(5) . . ?
F23 C103 C102 119.3(5) . . ?
F23 C103 C104 121.4(5) . . ?
C105 C104 C103 121.0(5) . . ?
F24 C104 C103 119.2(5) . . ?
F24 C104 C105 119.8(5) . . ?
C104 C105 C100 120.8(5) . . ?
F25 C105 C100 121.3(5) . . ?
F25 C105 C104 117.9(4) . . ?
C107 C106 C94 120.0(4) . . ?
C111 C106 C94 122.6(4) . . ?
C111 C106 C107 117.4(5) . . ?
C108 C107 C106 121.4(5) . . ?
F30 C107 C106 121.9(4) . . ?
F30 C107 C108 116.7(4) . . ?
C107 C108 C109 120.6(5) . . ?
F29 C108 C107 122.2(5) . . ?
F29 C108 C109 117.2(5) . . ?
C108 C109 C110 118.3(5) . . ?
F28 C109 C108 121.4(5) . . ?
F28 C109 C110 120.3(5) . . ?
C111 C110 C109 120.7(5) . . ?
F27 C110 C109 118.5(4) . . ?
F27 C110 C111 120.9(4) . . ?
C110 C111 C106 121.6(5) . . ?
F26 C111 C106 119.3(4) . . ?
F26 C111 C110 119.0(4) . . ?
H11A C112 H11B 107.7 . . ?
C113 C112 H11A 108.8 . . ?
C113 C112 H11B 108.8 . . ?
N6 C112 H11A 108.8 . . ?
N6 C112 H11B 108.8 . . ?
N6 C112 C113 113.6(4) . . ?
C112 C113 H11C 109.3 . . ?
C112 C113 H11D 109.3 . . ?
H11C C113 H11D 107.9 . . ?
C114 C113 C112 111.8(5) . . ?
C114 C113 H11C 109.3 . . ?
C114 C113 H11D 109.3 . . ?
C113 C114 H11E 109.5 . . ?
C113 C114 H11F 109.5 . . ?
H11E C114 H11F 108.1 . . ?
C115 C114 C113 110.7(6) . . ?
C115 C114 H11E 109.5 . . ?
C115 C114 H11F 109.5 . . ?
C114 C115 H11G 109.3 . . ?
C114 C115 H11H 109.3 . . ?
C114 C115 C116 111.6(5) . . ?
H11G C115 H11H 108.0 . . ?
C116 C115 H11G 109.3 . . ?
C116 C115 H11H 109.3 . . ?
C115 C116 H11I 109.1 . . ?
C115 C116 H11J 109.1 . . ?
H11I C116 H11J 107.8 . . ?
C117 C116 C115 112.4(6) . . ?
C117 C116 H11I 109.1 . . ?
C117 C116 H11J 109.1 . . ?
C116 C117 H11K 109.5 . . ?
C116 C117 H11L 109.5 . . ?
C116 C117 H11M 109.5 . . ?
H11K C117 H11L 109.5 . . ?
H11K C117 H11M 109.5 . . ?
H11L C117 H11M 109.5 . . ?
C21 N1 C7 121.5(5) . . ?
C13 N2 C14 109.0(4) . . ?
C13 N2 C34 124.6(4) . . ?
C14 N2 C34 125.9(4) . . ?
C60 N3 C46 118.2(4) . . ?
C52 N4 C53 108.6(4) . . ?
C52 N4 C73 126.7(4) . . ?
C73 N4 C53 124.6(4) . . ?
C99 N5 C85 118.6(4) . . ?
C91 N6 C112 124.7(4) . . ?
C92 N6 C91 108.6(4) . . ?
C92 N6 C112 126.7(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.398(7) . ?
C1 C6 1.431(7) . ?
C1 C7 1.397(7) . ?
C2 C3 1.360(7) . ?
C2 C10 1.428(7) . ?
C3 C4 1.388(7) . ?
C3 C13 1.399(7) . ?
C4 C5 1.345(7) . ?
C4 C14 1.396(7) . ?
C5 C6 1.424(7) . ?
C5 C17 1.409(7) . ?
C6 C20 1.385(7) . ?
C7 C8 1.473(7) . ?
C7 N1 1.358(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.367(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.443(7) . ?
C10 C11 1.460(7) . ?
C11 C12 1.383(7) . ?
C11 C22 1.477(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.422(7) . ?
C13 N2 1.395(7) . ?
C14 C15 1.403(7) . ?
C14 N2 1.420(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.434(7) . ?
C16 C17 1.412(7) . ?
C16 C28 1.522(7) . ?
C17 C18 1.440(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.359(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.439(7) . ?
C20 C21 1.425(7) . ?
C21 H21 0.9500 . ?
C21 N1 1.304(6) . ?
C22 C23 1.386(7) . ?
C22 C27 1.400(7) . ?
C23 C24 1.369(7) . ?
C23 F1 1.360(6) . ?
C24 C25 1.370(8) . ?
C24 F2 1.368(6) . ?
C25 C26 1.394(8) . ?
C25 F3 1.324(6) . ?
C26 C27 1.342(7) . ?
C26 F4 1.340(6) . ?
C27 F5 1.344(5) . ?
C28 C29 1.390(7) . ?
C28 C33 1.375(7) . ?
C29 C30 1.386(7) . ?
C29 F10 1.344(5) . ?
C30 C31 1.377(8) . ?
C30 F9 1.336(6) . ?
C31 C32 1.375(8) . ?
C31 F8 1.355(6) . ?
C32 C33 1.389(8) . ?
C32 F7 1.329(6) . ?
C33 F6 1.338(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.559(7) . ?
C34 N2 1.468(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.491(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.561(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.498(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.512(8) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.417(7) . ?
C40 C45 1.402(7) . ?
C40 C46 1.407(7) . ?
C41 C42 1.374(7) . ?
C41 C49 1.392(7) . ?
C42 C43 1.387(7) . ?
C42 C52 1.386(7) . ?
C43 C44 1.396(7) . ?
C43 C53 1.377(7) . ?
C44 C45 1.410(7) . ?
C44 C56 1.398(7) . ?
C45 C59 1.395(7) . ?
C46 C47 1.440(7) . ?
C46 N3 1.354(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.386(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.427(7) . ?
C49 C50 1.449(7) . ?
C50 C51 1.413(7) . ?
C50 C61 1.482(7) . ?
C51 H51 0.9500 . ?
C51 C52 1.392(7) . ?
C52 N4 1.402(6) . ?
C53 C54 1.365(7) . ?
C53 N4 1.446(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.415(7) . ?
C55 C56 1.443(7) . ?
C55 C67 1.520(7) . ?
C56 C57 1.439(7) . ?
C57 H57 0.9500 . ?
C57 C58 1.332(7) . ?
C58 H58 0.9500 . ?
C58 C59 1.454(7) . ?
C59 C60 1.422(7) . ?
C60 H60 0.9500 . ?
C60 N3 1.332(7) . ?
C61 C62 1.413(7) . ?
C61 C66 1.384(7) . ?
C62 C63 1.347(7) . ?
C62 F11 1.343(6) . ?
C63 C64 1.379(8) . ?
C63 F12 1.357(6) . ?
C64 C65 1.372(8) . ?
C64 F13 1.381(6) . ?
C65 C66 1.349(7) . ?
C65 F14 1.331(6) . ?
C66 F15 1.354(5) . ?
C67 C68 1.398(6) . ?
C67 C72 1.383(7) . ?
C68 C69 1.370(7) . ?
C68 F16 1.336(6) . ?
C69 C70 1.386(7) . ?
C69 F17 1.347(5) . ?
C70 C71 1.366(7) . ?
C70 F18 1.340(6) . ?
C71 C72 1.385(7) . ?
C71 F19 1.340(6) . ?
C72 F20 1.312(5) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.481(7) . ?
C73 N4 1.438(6) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.565(8) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.447(9) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C77 1.651(9) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.525(10) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C80 1.430(7) . ?
C79 C84 1.434(7) . ?
C79 C85 1.365(7) . ?
C80 C81 1.360(7) . ?
C80 C88 1.406(7) . ?
C81 C82 1.372(7) . ?
C81 C91 1.379(7) . ?
C82 C83 1.374(7) . ?
C82 C92 1.387(7) . ?
C83 C84 1.431(7) . ?
C83 C95 1.388(7) . ?
C84 C98 1.391(7) . ?
C85 C86 1.432(7) . ?
C85 N5 1.403(6) . ?
C86 H86 0.9500 . ?
C86 C87 1.366(7) . ?
C87 H87 0.9500 . ?
C87 C88 1.401(7) . ?
C88 C89 1.442(7) . ?
C89 C90 1.410(7) . ?
C89 C100 1.510(7) . ?
C90 H90 0.9500 . ?
C90 C91 1.399(7) . ?
C91 N6 1.425(6) . ?
C92 C93 1.403(7) . ?
C92 N6 1.420(6) . ?
C93 H93 0.9500 . ?
C93 C94 1.401(7) . ?
C94 C95 1.461(7) . ?
C94 C106 1.490(7) . ?
C95 C96 1.443(7) . ?
C96 H96 0.9500 . ?
C96 C97 1.378(7) . ?
C97 H97 0.9500 . ?
C97 C98 1.458(7) . ?
C98 C99 1.417(7) . ?
C99 H99 0.9500 . ?
C99 N5 1.300(7) . ?
C100 C101 1.399(7) . ?
C100 C105 1.404(7) . ?
C101 C102 1.377(7) . ?
C101 F21 1.334(5) . ?
C102 C103 1.372(8) . ?
C102 F22 1.326(6) . ?
C103 C104 1.381(7) . ?
C103 F23 1.325(6) . ?
C104 C105 1.372(7) . ?
C104 F24 1.340(6) . ?
C105 F25 1.327(6) . ?
C106 C107 1.394(7) . ?
C106 C111 1.388(7) . ?
C107 C108 1.372(7) . ?
C107 F30 1.324(6) . ?
C108 C109 1.384(7) . ?
C108 F29 1.341(6) . ?
C109 C110 1.398(7) . ?
C109 F28 1.344(6) . ?
C110 C111 1.361(7) . ?
C110 F27 1.346(6) . ?
C111 F26 1.320(5) . ?
C112 H11A 0.9900 . ?
C112 H11B 0.9900 . ?
C112 C113 1.530(7) . ?
C112 N6 1.469(6) . ?
C113 H11C 0.9900 . ?
C113 H11D 0.9900 . ?
C113 C114 1.525(8) . ?
C114 H11E 0.9900 . ?
C114 H11F 0.9900 . ?
C114 C115 1.484(9) . ?
C115 H11G 0.9900 . ?
C115 H11H 0.9900 . ?
C115 C116 1.650(8) . ?
C116 H11I 0.9900 . ?
C116 H11J 0.9900 . ?
C116 C117 1.574(9) . ?
C117 H11K 0.9800 . ?
C117 H11L 0.9800 . ?
C117 H11M 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 3.6(7) . . . . ?
C1 C2 C3 C13 -179.0(5) . . . . ?
C1 C2 C10 C9 1.7(7) . . . . ?
C1 C2 C10 C11 178.1(4) . . . . ?
C1 C6 C20 C19 -179.7(4) . . . . ?
C1 C6 C20 C21 0.5(7) . . . . ?
C1 C7 C8 C9 -1.2(7) . . . . ?
C1 C7 N1 C21 1.0(7) . . . . ?
C2 C1 C6 C5 1.6(7) . . . . ?
C2 C1 C6 C20 -179.4(4) . . . . ?
C2 C1 C7 C8 -0.2(7) . . . . ?
C2 C1 C7 N1 178.6(4) . . . . ?
C2 C3 C4 C5 -3.3(8) . . . . ?
C2 C3 C4 C14 -179.7(4) . . . . ?
C2 C3 C13 C12 1.8(7) . . . . ?
C2 C3 C13 N2 -178.8(4) . . . . ?
C2 C10 C11 C12 -0.6(7) . . . . ?
C2 C10 C11 C22 -178.2(4) . . . . ?
C3 C2 C10 C9 -175.5(4) . . . . ?
C3 C2 C10 C11 0.8(6) . . . . ?
C3 C4 C5 C6 1.9(7) . . . . ?
C3 C4 C5 C17 -177.8(4) . . . . ?
C3 C4 C14 C15 -179.7(4) . . . . ?
C3 C4 C14 N2 -2.6(5) . . . . ?
C3 C13 N2 C14 -0.5(5) . . . . ?
C3 C13 N2 C34 -172.7(4) . . . . ?
C4 C3 C13 C12 179.5(4) . . . . ?
C4 C3 C13 N2 -1.2(5) . . . . ?
C4 C5 C6 C1 -1.1(7) . . . . ?
C4 C5 C6 C20 179.9(4) . . . . ?
C4 C5 C17 C16 -1.4(7) . . . . ?
C4 C5 C17 C18 -178.2(4) . . . . ?
C4 C14 C15 C16 -2.3(7) . . . . ?
C4 C14 N2 C13 1.9(5) . . . . ?
C4 C14 N2 C34 174.0(4) . . . . ?
C5 C4 C14 C15 4.0(8) . . . . ?
C5 C4 C14 N2 -178.9(4) . . . . ?
C5 C6 C20 C19 -0.7(7) . . . . ?
C5 C6 C20 C21 179.5(4) . . . . ?
C5 C17 C18 C19 -2.8(7) . . . . ?
C6 C1 C2 C3 -2.8(7) . . . . ?
C6 C1 C2 C10 179.9(4) . . . . ?
C6 C1 C7 C8 179.7(4) . . . . ?
C6 C1 C7 N1 -1.5(7) . . . . ?
C6 C5 C17 C16 178.9(4) . . . . ?
C6 C5 C17 C18 2.1(7) . . . . ?
C6 C20 C21 N1 -1.1(7) . . . . ?
C7 C1 C2 C3 177.1(4) . . . . ?
C7 C1 C2 C10 -0.2(7) . . . . ?
C7 C1 C6 C5 -178.2(4) . . . . ?
C7 C1 C6 C20 0.7(7) . . . . ?
C7 C8 C9 C10 2.9(7) . . . . ?
C8 C7 N1 C21 179.7(4) . . . . ?
C8 C9 C10 C2 -3.0(6) . . . . ?
C8 C9 C10 C11 -178.7(5) . . . . ?
C9 C10 C11 C12 175.0(5) . . . . ?
C9 C10 C11 C22 -2.5(7) . . . . ?
C10 C2 C3 C4 -179.0(4) . . . . ?
C10 C2 C3 C13 -1.6(7) . . . . ?
C10 C11 C12 C13 0.9(7) . . . . ?
C10 C11 C22 C23 -59.2(6) . . . . ?
C10 C11 C22 C27 126.4(5) . . . . ?
C11 C12 C13 C3 -1.3(7) . . . . ?
C11 C12 C13 N2 179.6(5) . . . . ?
C11 C22 C23 C24 -179.4(5) . . . . ?
C11 C22 C23 F1 4.6(7) . . . . ?
C11 C22 C27 C26 179.0(5) . . . . ?
C11 C22 C27 F5 -2.6(7) . . . . ?
C12 C11 C22 C23 123.1(6) . . . . ?
C12 C11 C22 C27 -51.3(6) . . . . ?
C12 C13 N2 C14 178.7(6) . . . . ?
C12 C13 N2 C34 6.4(9) . . . . ?
C13 C3 C4 C5 178.9(4) . . . . ?
C13 C3 C4 C14 2.4(6) . . . . ?
C14 C4 C5 C6 177.7(5) . . . . ?
C14 C4 C5 C17 -2.1(8) . . . . ?
C14 C15 C16 C17 -1.0(7) . . . . ?
C14 C15 C16 C28 179.8(4) . . . . ?
C15 C14 N2 C13 178.0(6) . . . . ?
C15 C14 N2 C34 -9.9(9) . . . . ?
C15 C16 C17 C5 2.9(7) . . . . ?
C15 C16 C17 C18 179.0(5) . . . . ?
C15 C16 C28 C29 -59.5(6) . . . . ?
C15 C16 C28 C33 121.2(5) . . . . ?
C16 C17 C18 C19 -178.9(5) . . . . ?
C16 C28 C29 C30 -179.1(5) . . . . ?
C16 C28 C29 F10 -1.1(7) . . . . ?
C16 C28 C33 C32 179.2(5) . . . . ?
C16 C28 C33 F6 -2.8(8) . . . . ?
C17 C5 C6 C1 178.6(4) . . . . ?
C17 C5 C6 C20 -0.4(7) . . . . ?
C17 C16 C28 C29 121.2(5) . . . . ?
C17 C16 C28 C33 -58.1(7) . . . . ?
C17 C18 C19 C20 2.0(7) . . . . ?
C18 C19 C20 C6 -0.1(7) . . . . ?
C18 C19 C20 C21 179.7(5) . . . . ?
C19 C20 C21 N1 179.1(5) . . . . ?
C20 C21 N1 C7 0.3(8) . . . . ?
C22 C11 C12 C13 178.5(4) . . . . ?
C22 C23 C24 C25 2.1(9) . . . . ?
C22 C23 C24 F2 -179.1(5) . . . . ?
C23 C22 C27 C26 4.0(8) . . . . ?
C23 C22 C27 F5 -177.5(4) . . . . ?
C23 C24 C25 C26 1.2(8) . . . . ?
C23 C24 C25 F3 178.5(5) . . . . ?
C24 C25 C26 C27 -1.7(8) . . . . ?
C24 C25 C26 F4 177.8(5) . . . . ?
C25 C26 C27 C22 -1.1(9) . . . . ?
C25 C26 C27 F5 -179.6(5) . . . . ?
C27 C22 C23 C24 -4.5(7) . . . . ?
C27 C22 C23 F1 179.5(4) . . . . ?
C28 C16 C17 C5 -177.9(4) . . . . ?
C28 C16 C17 C18 -1.7(8) . . . . ?
C28 C29 C30 C31 -0.2(8) . . . . ?
C28 C29 C30 F9 178.9(4) . . . . ?
C29 C28 C33 C32 -0.1(8) . . . . ?
C29 C28 C33 F6 177.9(4) . . . . ?
C29 C30 C31 C32 0.0(8) . . . . ?
C29 C30 C31 F8 -179.0(5) . . . . ?
C30 C31 C32 C33 0.1(8) . . . . ?
C30 C31 C32 F7 -177.8(5) . . . . ?
C31 C32 C33 C28 -0.1(8) . . . . ?
C31 C32 C33 F6 -178.1(5) . . . . ?
C33 C28 C29 C30 0.3(7) . . . . ?
C33 C28 C29 F10 178.3(5) . . . . ?
C34 C35 C36 C37 -173.5(4) . . . . ?
C35 C34 N2 C13 64.2(6) . . . . ?
C35 C34 N2 C14 -106.7(5) . . . . ?
C35 C36 C37 C38 -176.7(5) . . . . ?
C36 C37 C38 C39 -172.0(5) . . . . ?
C40 C41 C42 C43 -1.7(7) . . . . ?
C40 C41 C42 C52 -177.8(5) . . . . ?
C40 C41 C49 C48 -0.1(7) . . . . ?
C40 C41 C49 C50 179.8(4) . . . . ?
C40 C45 C59 C58 179.7(4) . . . . ?
C40 C45 C59 C60 2.6(6) . . . . ?
C40 C46 C47 C48 2.8(7) . . . . ?
C40 C46 N3 C60 -2.1(6) . . . . ?
C41 C40 C45 C44 5.2(7) . . . . ?
C41 C40 C45 C59 -180.0(4) . . . . ?
C41 C40 C46 C47 -1.7(6) . . . . ?
C41 C40 C46 N3 179.8(4) . . . . ?
C41 C42 C43 C44 4.0(7) . . . . ?
C41 C42 C43 C53 -177.2(4) . . . . ?
C41 C42 C52 C51 -2.1(7) . . . . ?
C41 C42 C52 N4 176.3(5) . . . . ?
C41 C49 C50 C51 -1.6(7) . . . . ?
C41 C49 C50 C61 -179.3(4) . . . . ?
C42 C41 C49 C48 -179.8(4) . . . . ?
C42 C41 C49 C50 0.0(6) . . . . ?
C42 C43 C44 C45 -1.6(7) . . . . ?
C42 C43 C44 C56 178.0(4) . . . . ?
C42 C43 C53 C54 -179.8(4) . . . . ?
C42 C43 C53 N4 0.9(5) . . . . ?
C42 C52 N4 C53 0.8(5) . . . . ?
C42 C52 N4 C73 176.9(4) . . . . ?
C43 C42 C52 C51 -178.7(4) . . . . ?
C43 C42 C52 N4 -0.2(5) . . . . ?
C43 C44 C45 C40 -2.9(6) . . . . ?
C43 C44 C45 C59 -177.7(4) . . . . ?
C43 C44 C56 C55 2.7(6) . . . . ?
C43 C44 C56 C57 -177.9(4) . . . . ?
C43 C53 C54 C55 0.3(7) . . . . ?
C43 C53 N4 C52 -1.0(5) . . . . ?
C43 C53 N4 C73 -177.3(4) . . . . ?
C44 C43 C53 C54 -1.1(8) . . . . ?
C44 C43 C53 N4 179.6(5) . . . . ?
C44 C45 C59 C58 -5.4(6) . . . . ?
C44 C45 C59 C60 177.6(4) . . . . ?
C44 C56 C57 C58 -3.2(7) . . . . ?
C45 C40 C41 C42 -2.8(6) . . . . ?
C45 C40 C41 C49 177.5(5) . . . . ?
C45 C40 C46 C47 -178.8(4) . . . . ?
C45 C40 C46 N3 2.7(7) . . . . ?
C45 C44 C56 C55 -177.8(4) . . . . ?
C45 C44 C56 C57 1.6(7) . . . . ?
C45 C59 C60 N3 -2.1(7) . . . . ?
C46 C40 C41 C42 -179.8(4) . . . . ?
C46 C40 C41 C49 0.4(7) . . . . ?
C46 C40 C45 C44 -177.8(4) . . . . ?
C46 C40 C45 C59 -3.0(7) . . . . ?
C46 C47 C48 C49 -2.6(7) . . . . ?
C47 C46 N3 C60 179.5(4) . . . . ?
C47 C48 C49 C41 1.2(7) . . . . ?
C47 C48 C49 C50 -178.6(5) . . . . ?
C48 C49 C50 C51 178.2(5) . . . . ?
C48 C49 C50 C61 0.6(8) . . . . ?
C49 C41 C42 C43 178.1(4) . . . . ?
C49 C41 C42 C52 2.0(7) . . . . ?
C49 C50 C51 C52 1.4(7) . . . . ?
C49 C50 C61 C62 -56.6(7) . . . . ?
C49 C50 C61 C66 123.8(5) . . . . ?
C50 C51 C52 C42 0.4(7) . . . . ?
C50 C51 C52 N4 -177.4(5) . . . . ?
C50 C61 C62 C63 179.8(5) . . . . ?
C50 C61 C62 F11 -1.3(7) . . . . ?
C50 C61 C66 C65 179.2(5) . . . . ?
C50 C61 C66 F15 1.4(7) . . . . ?
C51 C50 C61 C62 125.6(5) . . . . ?
C51 C50 C61 C66 -54.0(7) . . . . ?
C51 C52 N4 C53 178.7(6) . . . . ?
C51 C52 N4 C73 -5.1(9) . . . . ?
C52 C42 C43 C44 -179.2(5) . . . . ?
C52 C42 C43 C53 -0.5(6) . . . . ?
C53 C43 C44 C45 179.9(5) . . . . ?
C53 C43 C44 C56 -0.6(8) . . . . ?
C53 C54 C55 C56 2.1(7) . . . . ?
C53 C54 C55 C67 177.2(4) . . . . ?
C54 C53 N4 C52 179.9(6) . . . . ?
C54 C53 N4 C73 3.6(9) . . . . ?
C54 C55 C56 C44 -3.6(7) . . . . ?
C54 C55 C56 C57 177.2(5) . . . . ?
C54 C55 C67 C68 -55.1(7) . . . . ?
C54 C55 C67 C72 126.5(5) . . . . ?
C55 C56 C57 C58 176.0(5) . . . . ?
C55 C67 C68 C69 -176.9(5) . . . . ?
C55 C67 C68 F16 2.5(8) . . . . ?
C55 C67 C72 C71 176.7(5) . . . . ?
C55 C67 C72 F20 -3.6(7) . . . . ?
C56 C44 C45 C40 177.6(4) . . . . ?
C56 C44 C45 C59 2.7(7) . . . . ?
C56 C55 C67 C68 120.3(5) . . . . ?
C56 C55 C67 C72 -58.1(6) . . . . ?
C56 C57 C58 C59 0.5(7) . . . . ?
C57 C58 C59 C45 4.0(7) . . . . ?
C57 C58 C59 C60 -179.4(5) . . . . ?
C58 C59 C60 N3 -178.8(5) . . . . ?
C59 C60 N3 C46 1.8(7) . . . . ?
C61 C50 C51 C52 179.2(4) . . . . ?
C61 C62 C63 C64 1.9(8) . . . . ?
C61 C62 C63 F12 179.9(5) . . . . ?
C62 C61 C66 C65 -0.5(7) . . . . ?
C62 C61 C66 F15 -178.2(4) . . . . ?
C62 C63 C64 C65 -2.4(8) . . . . ?
C62 C63 C64 F13 -179.1(5) . . . . ?
C63 C64 C65 C66 1.5(8) . . . . ?
C63 C64 C65 F14 -179.5(5) . . . . ?
C64 C65 C66 C61 0.0(8) . . . . ?
C64 C65 C66 F15 177.8(4) . . . . ?
C66 C61 C62 C63 -0.5(7) . . . . ?
C66 C61 C62 F11 178.4(4) . . . . ?
C67 C55 C56 C44 -178.7(4) . . . . ?
C67 C55 C56 C57 2.1(8) . . . . ?
C67 C68 C69 C70 -1.1(9) . . . . ?
C67 C68 C69 F17 179.5(5) . . . . ?
C68 C67 C72 C71 -1.7(7) . . . . ?
C68 C67 C72 F20 177.9(5) . . . . ?
C68 C69 C70 C71 0.8(9) . . . . ?
C68 C69 C70 F18 178.6(5) . . . . ?
C69 C70 C71 C72 -1.0(8) . . . . ?
C69 C70 C71 F19 179.1(5) . . . . ?
C70 C71 C72 C67 1.6(8) . . . . ?
C70 C71 C72 F20 -178.1(5) . . . . ?
C72 C67 C68 C69 1.5(8) . . . . ?
C72 C67 C68 F16 -179.0(5) . . . . ?
C73 C74 C75 C76 -69.2(7) . . . . ?
C74 C73 N4 C52 62.5(7) . . . . ?
C74 C73 N4 C53 -121.9(5) . . . . ?
C74 C75 C76 C77 175.6(5) . . . . ?
C75 C76 C77 C78 -169.1(6) . . . . ?
C79 C80 C81 C82 -0.9(7) . . . . ?
C79 C80 C81 C91 -175.9(5) . . . . ?
C79 C80 C88 C87 1.8(7) . . . . ?
C79 C80 C88 C89 179.4(4) . . . . ?
C79 C84 C98 C97 179.7(4) . . . . ?
C79 C84 C98 C99 -1.4(6) . . . . ?
C79 C85 C86 C87 -1.5(7) . . . . ?
C79 C85 N5 C99 0.8(6) . . . . ?
C80 C79 C84 C83 0.4(6) . . . . ?
C80 C79 C84 C98 -179.7(4) . . . . ?
C80 C79 C85 C86 0.3(6) . . . . ?
C80 C79 C85 N5 -179.9(4) . . . . ?
C80 C81 C82 C83 3.0(8) . . . . ?
C80 C81 C82 C92 -175.9(4) . . . . ?
C80 C81 C91 C90 -4.0(7) . . . . ?
C80 C81 C91 N6 175.2(5) . . . . ?
C80 C88 C89 C90 -3.3(7) . . . . ?
C80 C88 C89 C100 179.5(4) . . . . ?
C81 C80 C88 C87 -175.9(4) . . . . ?
C81 C80 C88 C89 1.7(6) . . . . ?
C81 C82 C83 C84 -3.1(7) . . . . ?
C81 C82 C83 C95 -178.1(5) . . . . ?
C81 C82 C92 C93 178.3(4) . . . . ?
C81 C82 C92 N6 0.4(6) . . . . ?
C81 C91 N6 C92 0.6(5) . . . . ?
C81 C91 N6 C112 -180.0(4) . . . . ?
C82 C81 C91 C90 -179.5(4) . . . . ?
C82 C81 C91 N6 -0.3(5) . . . . ?
C82 C83 C84 C79 1.4(6) . . . . ?
C82 C83 C84 C98 -178.5(4) . . . . ?
C82 C83 C95 C94 -0.2(6) . . . . ?
C82 C83 C95 C96 -179.2(4) . . . . ?
C82 C92 C93 C94 0.1(7) . . . . ?
C82 C92 N6 C91 -0.6(5) . . . . ?
C82 C92 N6 C112 180.0(4) . . . . ?
C83 C82 C92 C93 -0.5(8) . . . . ?
C83 C82 C92 N6 -178.4(4) . . . . ?
C83 C84 C98 C97 -0.5(6) . . . . ?
C83 C84 C98 C99 178.4(4) . . . . ?
C83 C95 C96 C97 -4.8(6) . . . . ?
C84 C79 C80 C81 -0.7(6) . . . . ?
C84 C79 C80 C88 -178.5(4) . . . . ?
C84 C79 C85 C86 178.2(4) . . . . ?
C84 C79 C85 N5 -2.0(7) . . . . ?
C84 C83 C95 C94 -174.8(4) . . . . ?
C84 C83 C95 C96 6.2(7) . . . . ?
C84 C98 C99 N5 0.2(7) . . . . ?
C85 C79 C80 C81 177.2(4) . . . . ?
C85 C79 C80 C88 -0.6(7) . . . . ?
C85 C79 C84 C83 -177.5(4) . . . . ?
C85 C79 C84 C98 2.4(6) . . . . ?
C85 C86 C87 C88 3.0(7) . . . . ?
C86 C85 N5 C99 -179.5(4) . . . . ?
C86 C87 C88 C80 -3.0(7) . . . . ?
C86 C87 C88 C89 179.9(5) . . . . ?
C87 C88 C89 C90 173.7(5) . . . . ?
C87 C88 C89 C100 -3.4(8) . . . . ?
C88 C80 C81 C82 177.0(5) . . . . ?
C88 C80 C81 C91 2.0(7) . . . . ?
C88 C89 C90 C91 1.4(7) . . . . ?
C88 C89 C100 C101 -55.3(6) . . . . ?
C88 C89 C100 C105 125.2(5) . . . . ?
C89 C90 C91 C81 2.1(7) . . . . ?
C89 C90 C91 N6 -176.7(5) . . . . ?
C89 C100 C101 C102 -179.9(5) . . . . ?
C89 C100 C101 F21 -2.1(7) . . . . ?
C89 C100 C105 C104 -179.6(5) . . . . ?
C89 C100 C105 F25 -1.6(7) . . . . ?
C90 C89 C100 C101 127.3(5) . . . . ?
C90 C89 C100 C105 -52.2(7) . . . . ?
C90 C91 N6 C92 179.5(6) . . . . ?
C90 C91 N6 C112 -1.1(9) . . . . ?
C91 C81 C82 C83 178.8(5) . . . . ?
C91 C81 C82 C92 -0.1(6) . . . . ?
C92 C82 C83 C84 175.6(5) . . . . ?
C92 C82 C83 C95 0.5(8) . . . . ?
C92 C93 C94 C95 0.2(7) . . . . ?
C92 C93 C94 C106 -179.3(4) . . . . ?
C93 C92 N6 C91 -177.8(6) . . . . ?
C93 C92 N6 C112 2.8(9) . . . . ?
C93 C94 C95 C83 -0.1(7) . . . . ?
C93 C94 C95 C96 178.7(5) . . . . ?
C93 C94 C106 C107 -57.4(6) . . . . ?
C93 C94 C106 C111 123.7(5) . . . . ?
C94 C95 C96 C97 176.4(5) . . . . ?
C94 C106 C107 C108 -178.8(5) . . . . ?
C94 C106 C107 F30 1.8(7) . . . . ?
C94 C106 C111 C110 178.7(5) . . . . ?
C94 C106 C111 F26 -3.2(7) . . . . ?
C95 C83 C84 C79 176.2(4) . . . . ?
C95 C83 C84 C98 -3.6(7) . . . . ?
C95 C94 C106 C107 123.2(5) . . . . ?
C95 C94 C106 C111 -55.8(7) . . . . ?
C95 C96 C97 C98 1.0(7) . . . . ?
C96 C97 C98 C84 1.7(7) . . . . ?
C96 C97 C98 C99 -177.0(5) . . . . ?
C97 C98 C99 N5 179.0(5) . . . . ?
C98 C99 N5 C85 0.1(7) . . . . ?
C100 C89 C90 C91 178.7(4) . . . . ?
C100 C101 C102 C103 -0.5(8) . . . . ?
C100 C101 C102 F22 177.6(4) . . . . ?
C101 C100 C105 C104 0.9(7) . . . . ?
C101 C100 C105 F25 178.9(4) . . . . ?
C101 C102 C103 C104 0.9(8) . . . . ?
C101 C102 C103 F23 179.2(5) . . . . ?
C102 C103 C104 C105 -0.5(8) . . . . ?
C102 C103 C104 F24 -178.8(5) . . . . ?
C103 C104 C105 C100 -0.5(8) . . . . ?
C103 C104 C105 F25 -178.6(5) . . . . ?
C105 C100 C101 C102 -0.4(7) . . . . ?
C105 C100 C101 F21 177.4(4) . . . . ?
C106 C94 C95 C83 179.3(4) . . . . ?
C106 C94 C95 C96 -1.8(7) . . . . ?
C106 C107 C108 C109 0.0(8) . . . . ?
C106 C107 C108 F29 178.6(4) . . . . ?
C107 C106 C111 C110 -0.2(7) . . . . ?
C107 C106 C111 F26 177.9(4) . . . . ?
C107 C108 C109 C110 -0.1(7) . . . . ?
C107 C108 C109 F28 179.5(4) . . . . ?
C108 C109 C110 C111 0.1(7) . . . . ?
C108 C109 C110 F27 -179.3(4) . . . . ?
C109 C110 C111 C106 0.1(8) . . . . ?
C109 C110 C111 F26 -178.0(5) . . . . ?
C111 C106 C107 C108 0.2(7) . . . . ?
C111 C106 C107 F30 -179.2(4) . . . . ?
C112 C113 C114 C115 -79.1(7) . . . . ?
C113 C112 N6 C91 59.7(6) . . . . ?
C113 C112 N6 C92 -121.0(5) . . . . ?
C113 C114 C115 C116 -169.4(5) . . . . ?
C114 C115 C116 C117 169.2(5) . . . . ?
F1 C23 C24 C25 178.2(5) . . . . ?
F1 C23 C24 F2 -3.1(8) . . . . ?
F2 C24 C25 C26 -177.6(5) . . . . ?
F2 C24 C25 F3 -0.3(8) . . . . ?
F3 C25 C26 C27 -178.9(5) . . . . ?
F3 C25 C26 F4 0.5(8) . . . . ?
F4 C26 C27 C22 179.5(5) . . . . ?
F4 C26 C27 F5 1.0(8) . . . . ?
F7 C32 C33 C28 177.9(5) . . . . ?
F7 C32 C33 F6 -0.2(8) . . . . ?
F8 C31 C32 C33 179.2(5) . . . . ?
F8 C31 C32 F7 1.2(8) . . . . ?
F9 C30 C31 C32 -179.1(5) . . . . ?
F9 C30 C31 F8 1.9(8) . . . . ?
F10 C29 C30 C31 -178.2(5) . . . . ?
F10 C29 C30 F9 0.8(7) . . . . ?
F11 C62 C63 C64 -177.0(5) . . . . ?
F11 C62 C63 F12 1.0(8) . . . . ?
F12 C63 C64 C65 179.6(5) . . . . ?
F12 C63 C64 F13 2.9(8) . . . . ?
F13 C64 C65 C66 178.1(5) . . . . ?
F13 C64 C65 F14 -2.8(8) . . . . ?
F14 C65 C66 C61 -179.1(5) . . . . ?
F14 C65 C66 F15 -1.2(7) . . . . ?
F16 C68 C69 C70 179.5(5) . . . . ?
F16 C68 C69 F17 0.0(8) . . . . ?
F17 C69 C70 C71 -179.7(5) . . . . ?
F17 C69 C70 F18 -2.0(8) . . . . ?
F18 C70 C71 C72 -178.8(5) . . . . ?
F18 C70 C71 F19 1.3(8) . . . . ?
F19 C71 C72 C67 -178.6(5) . . . . ?
F19 C71 C72 F20 1.7(7) . . . . ?
F21 C101 C102 C103 -178.3(5) . . . . ?
F21 C101 C102 F22 -0.2(7) . . . . ?
F22 C102 C103 C104 -177.2(5) . . . . ?
F22 C102 C103 F23 1.1(8) . . . . ?
F23 C103 C104 C105 -178.7(5) . . . . ?
F23 C103 C104 F24 3.0(8) . . . . ?
F24 C104 C105 C100 177.8(5) . . . . ?
F24 C104 C105 F25 -0.3(7) . . . . ?
F27 C110 C111 C106 179.5(5) . . . . ?
F27 C110 C111 F26 1.4(7) . . . . ?
F28 C109 C110 C111 -179.6(5) . . . . ?
F28 C109 C110 F27 1.0(7) . . . . ?
F29 C108 C109 C110 -178.8(4) . . . . ?
F29 C108 C109 F28 0.8(7) . . . . ?
F30 C107 C108 C109 179.5(4) . . . . ?
F30 C107 C108 F29 -2.0(7) . . . . ?
N1 C7 C8 C9 -179.9(5) . . . . ?
N2 C14 C15 C16 -178.1(5) . . . . ?
N2 C34 C35 C36 69.0(6) . . . . ?
N3 C46 C47 C48 -178.7(4) . . . . ?
N4 C53 C54 C55 179.3(5) . . . . ?
N4 C73 C74 C75 -172.9(5) . . . . ?
N5 C85 C86 C87 178.8(4) . . . . ?
N6 C92 C93 C94 177.1(5) . . . . ?
N6 C112 C113 C114 179.2(5) . . . . ?
