#------------------------------------------------------------------------------
#$Date: 2017-02-04 04:26:12 +0200 (Sat, 04 Feb 2017) $
#$Revision: 191389 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/51/1545137.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_1545137
loop_
_publ_author_name
'Kong, Jiahui'
'Shao, Jiewei'
'Li, Chengjie'
'Qi, Dongdong'
'Li, Minzhi'
'Liang, Xu'
'Zhu, Weihua'
'Jiang, Jianzhuang'
'Xie, Yongshu'
_publ_section_title
;
 Neo-N-confused Phlorins and Phlorinone: Rational Synthesis and Tunable
 Properties.
;
_journal_issue                   3
_journal_name_full               'Organic letters'
_journal_page_first              650
_journal_page_last               653
_journal_paper_doi               10.1021/acs.orglett.6b03816
_journal_volume                  19
_journal_year                    2017
_chemical_formula_sum            'C60.5 H43 Cl F15 N4'
_chemical_formula_weight         1146.44
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                119.302(3)
_cell_angle_beta                 106.276(2)
_cell_angle_gamma                96.5360(10)
_cell_formula_units_Z            2
_cell_length_a                   14.8431(13)
_cell_length_b                   15.2118(14)
_cell_length_c                   15.2461(15)
_cell_measurement_temperature    298(2)
_cell_volume                     2749.1(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0756
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13924
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_T_max  0.9449
_exptl_absorpt_correction_T_min  0.9329
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     756
_refine_ls_number_reflns         9520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.1437
_refine_ls_R_factor_gt           0.0668
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1135P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1720
_refine_ls_wR_factor_ref         0.2104
_reflns_number_gt                4426
_reflns_number_total             9520
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol6b03816_si_003.cif
_cod_data_source_block           160414e
_cod_depositor_comments
'Adding full bibliography for 1545137--1545139.cif.'
_cod_original_cell_volume        2749.1(4)
_cod_original_formula_sum        'C60.50 H43 Cl F15 N4'
_cod_database_code               1545137
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cl1 Cl 0.51211(10) 0.58894(11) 0.68691(14) 0.1030(5) Uani 1 1 d .
F1 F 0.7944(2) 0.7425(2) 0.8890(2) 0.0891(8) Uani 1 1 d .
F2 F 0.7720(3) 0.8499(2) 1.0792(2) 0.1157(11) Uani 1 1 d .
F3 F 0.6606(3) 0.9828(2) 1.1086(2) 0.1138(11) Uani 1 1 d .
F4 F 0.5681(2) 1.0057(2) 0.9432(2) 0.0891(8) Uani 1 1 d .
F5 F 0.58633(17) 0.89785(18) 0.7525(2) 0.0707(7) Uani 1 1 d .
F6 F 0.6614(2) 0.9152(2) 0.4139(2) 0.0962(9) Uani 1 1 d .
F7 F 0.7146(4) 1.0568(3) 0.3684(3) 0.1553(16) Uani 1 1 d .
F8 F 0.8852(4) 1.0786(3) 0.3375(3) 0.190(2) Uani 1 1 d .
F9 F 0.9994(3) 0.9535(3) 0.3494(3) 0.1679(18) Uani 1 1 d .
F10 F 0.9436(2) 0.8099(3) 0.3932(3) 0.1088(10) Uani 1 1 d .
F11 F 0.7825(2) 0.2930(2) 0.0828(3) 0.1132(11) Uani 1 1 d .
F12 F 0.7165(3) 0.1459(3) -0.1326(3) 0.1305(12) Uani 1 1 d .
F13 F 0.5253(3) 0.0867(2) -0.2606(2) 0.1113(10) Uani 1 1 d .
F14 F 0.3980(2) 0.1756(2) -0.1702(2) 0.1162(11) Uani 1 1 d .
F15 F 0.4642(2) 0.3183(2) 0.0439(2) 0.0998(9) Uani 1 1 d .
N4 N 0.6186(2) 0.4683(2) 0.6032(3) 0.0584(9) Uani 1 1 d .
N3 N 0.7302(2) 0.7400(2) 0.5520(2) 0.0514(8) Uani 1 1 d .
H3 H 0.7127 0.6722 0.5106 0.062 Uiso 1 1 calc R
N2 N 0.7150(2) 0.5805(2) 0.3365(2) 0.0468(8) Uani 1 1 d .
N1 N 0.7028(2) 0.4011(2) 0.3671(2) 0.0503(8) Uani 1 1 d .
H1 H 0.7246 0.4689 0.4087 0.060 Uiso 1 1 calc R
C1 C 0.7018(3) 0.4724(3) 0.5805(3) 0.0509(10) Uani 1 1 d .
C2 C 0.7389(3) 0.5740(3) 0.6114(3) 0.0512(10) Uani 1 1 d .
H2A H 0.7945 0.5986 0.6035 0.061 Uiso 1 1 calc R
C3 C 0.6812(3) 0.6364(3) 0.6569(3) 0.0511(10) Uani 1 1 d .
C4 C 0.6066(3) 0.5682(3) 0.6503(3) 0.0577(10) Uani 1 1 d .
C5 C 0.7008(3) 0.7505(3) 0.7061(3) 0.0491(9) Uani 1 1 d .
C6 C 0.7280(3) 0.7954(3) 0.6555(3) 0.0490(9) Uani 1 1 d .
C7 C 0.7658(3) 0.9061(3) 0.6953(3) 0.0557(10) Uani 1 1 d .
H7 H 0.7741 0.9635 0.7630 0.067 Uiso 1 1 calc R
C8 C 0.7868(3) 0.9114(3) 0.6177(3) 0.0563(10) Uani 1 1 d .
H8 H 0.8125 0.9735 0.6234 0.068 Uiso 1 1 calc R
C9 C 0.7637(3) 0.8063(3) 0.5241(3) 0.0489(9) Uani 1 1 d .
C10 C 0.7685(3) 0.7749(3) 0.4253(3) 0.0487(9) Uani 1 1 d .
C11 C 0.7360(3) 0.6668(3) 0.3328(3) 0.0493(9) Uani 1 1 d .
C12 C 0.7180(3) 0.6389(3) 0.2228(3) 0.0620(11) Uani 1 1 d .
H12 H 0.7280 0.6852 0.2009 0.074 Uiso 1 1 calc R
C13 C 0.6842(3) 0.5340(3) 0.1590(3) 0.0598(11) Uani 1 1 d .
H13 H 0.6647 0.4932 0.0836 0.072 Uiso 1 1 calc R
C14 C 0.6834(3) 0.4952(3) 0.2281(3) 0.0486(9) Uani 1 1 d .
C15 C 0.6611(3) 0.3891(3) 0.1913(3) 0.0490(9) Uani 1 1 d .
C16 C 0.6682(3) 0.3437(3) 0.2549(3) 0.0488(9) Uani 1 1 d .
C17 C 0.6415(3) 0.2378(3) 0.2190(3) 0.0597(11) Uani 1 1 d .
H17 H 0.6159 0.1807 0.1468 0.072 Uiso 1 1 calc R
C18 C 0.6600(3) 0.2326(3) 0.3111(3) 0.0639(11) Uani 1 1 d .
H18 H 0.6492 0.1711 0.3109 0.077 Uiso 1 1 calc R
C19 C 0.6973(3) 0.3346(3) 0.4029(3) 0.0540(10) Uani 1 1 d .
C20 C 0.7342(3) 0.3757(3) 0.5244(3) 0.0524(10) Uani 1 1 d .
C21 C 0.6912(3) 0.8155(3) 0.8119(3) 0.0504(9) Uani 1 1 d .
C22 C 0.7365(3) 0.8061(3) 0.8986(3) 0.0624(11) Uani 1 1 d .
C23 C 0.7263(4) 0.8613(4) 0.9980(4) 0.0754(13) Uani 1 1 d .
C24 C 0.6709(4) 0.9288(3) 1.0129(4) 0.0732(13) Uani 1 1 d .
C25 C 0.6251(3) 0.9402(3) 0.9299(4) 0.0623(11) Uani 1 1 d .
C26 C 0.6353(3) 0.8844(3) 0.8314(3) 0.0540(10) Uani 1 1 d .
C27 C 0.8015(3) 0.8583(3) 0.4059(3) 0.0556(10) Uani 1 1 d .
C28 C 0.7455(4) 0.9243(3) 0.3996(4) 0.0706(13) Uani 1 1 d .
C29 C 0.7725(5) 0.9975(4) 0.3772(4) 0.0955(17) Uani 1 1 d .
C30 C 0.8578(7) 1.0068(5) 0.3617(5) 0.110(2) Uani 1 1 d .
C31 C 0.9161(5) 0.9449(5) 0.3655(4) 0.1016(19) Uani 1 1 d .
C32 C 0.8858(4) 0.8715(4) 0.3888(4) 0.0792(14) Uani 1 1 d .
C33 C 0.6257(3) 0.3107(3) 0.0712(3) 0.0536(10) Uani 1 1 d .
C34 C 0.6869(4) 0.2647(3) 0.0219(4) 0.0675(12) Uani 1 1 d .
C35 C 0.6533(4) 0.1885(3) -0.0895(4) 0.0734(13) Uani 1 1 d .
C36 C 0.5575(4) 0.1604(3) -0.1525(4) 0.0708(13) Uani 1 1 d .
C37 C 0.4935(4) 0.2037(4) -0.1070(4) 0.0718(12) Uani 1 1 d .
C38 C 0.5288(3) 0.2769(3) 0.0021(4) 0.0620(11) Uani 1 1 d .
C39 C 0.8479(3) 0.4085(3) 0.5733(4) 0.0607(11) Uani 1 1 d .
C40 C 0.8993(4) 0.3651(4) 0.5091(5) 0.0935(16) Uani 1 1 d .
H40 H 0.8667 0.3184 0.4340 0.112 Uiso 1 1 calc R
C41 C 1.0028(5) 0.3924(6) 0.5587(6) 0.130(2) Uani 1 1 d .
H41 H 1.0375 0.3619 0.5153 0.156 Uiso 1 1 calc R
C42 C 1.0517(5) 0.4600(6) 0.6650(7) 0.137(3) Uani 1 1 d .
H42 H 1.1198 0.4771 0.6955 0.164 Uiso 1 1 calc R
C43 C 1.0010(5) 0.5045(5) 0.7294(6) 0.114(2) Uani 1 1 d .
H43 H 1.0351 0.5523 0.8041 0.136 Uiso 1 1 calc R
C44 C 0.8996(4) 0.4791(4) 0.6845(4) 0.0797(13) Uani 1 1 d .
H44 H 0.8659 0.5096 0.7293 0.096 Uiso 1 1 calc R
C45 C 0.6882(3) 0.2886(3) 0.5379(3) 0.0576(11) Uani 1 1 d .
C46 C 0.5870(4) 0.2384(3) 0.4862(4) 0.0701(12) Uani 1 1 d .
H46 H 0.5481 0.2552 0.4405 0.084 Uiso 1 1 calc R
C47 C 0.5431(4) 0.1642(4) 0.5011(4) 0.0918(16) Uani 1 1 d .
H47 H 0.4752 0.1333 0.4681 0.110 Uiso 1 1 calc R
C48 C 0.6017(6) 0.1370(4) 0.5660(5) 0.105(2) Uani 1 1 d .
H48 H 0.5734 0.0855 0.5748 0.126 Uiso 1 1 calc R
C49 C 0.6999(5) 0.1845(4) 0.6168(4) 0.0975(17) Uani 1 1 d .
H49 H 0.7382 0.1668 0.6619 0.117 Uiso 1 1 calc R
C50 C 0.7443(4) 0.2595(3) 0.6026(4) 0.0770(13) Uani 1 1 d .
H50 H 0.8122 0.2903 0.6369 0.092 Uiso 1 1 calc R
C51 C 0.5447(10) 0.3951(11) 0.7934(13) 0.240(7) Uani 1 1 d .
H51A H 0.5181 0.4162 0.8487 0.359 Uiso 1 1 calc R
H51B H 0.5124 0.3217 0.7373 0.359 Uiso 1 1 calc R
H51C H 0.5345 0.4366 0.7622 0.359 Uiso 1 1 calc R
C52 C 0.6490(17) 0.4115(16) 0.8414(14) 0.277(9) Uani 1 1 d .
H52A H 0.6586 0.3859 0.8894 0.333 Uiso 1 1 calc R
H52B H 0.6691 0.3672 0.7830 0.333 Uiso 1 1 calc R
C53 C 0.7147(18) 0.5168(14) 0.9021(16) 0.244(7) Uani 1 1 d .
H53A H 0.6921 0.5653 0.9555 0.293 Uiso 1 1 calc R
H53B H 0.7170 0.5398 0.8534 0.293 Uiso 1 1 calc R
C54 C 0.817(2) 0.5158(17) 0.9592(18) 0.300(11) Uani 1 1 d .
H54A H 0.8161 0.5041 1.0161 0.360 Uiso 1 1 calc R
H54B H 0.8333 0.4580 0.9070 0.360 Uiso 1 1 calc R
C55 C 0.8918(18) 0.6158(19) 1.0073(19) 0.297(10) Uani 1 1 d .
H55A H 0.8563 0.6665 1.0116 0.356 Uiso 1 1 calc R
H55B H 0.9196 0.6045 0.9535 0.356 Uiso 1 1 calc R
C56 C 0.977(2) 0.6708(17) 1.1143(18) 0.328(11) Uani 1 1 d .
H56A H 1.0098 0.6210 1.1197 0.393 Uiso 1 1 calc R
H56B H 0.9545 0.7017 1.1737 0.393 Uiso 1 1 calc R
C57 C 1.0473(12) 0.7564(15) 1.1211(15) 0.330(9) Uani 1 1 d .
H57A H 1.0749 0.7246 1.0672 0.495 Uiso 1 1 calc R
H57B H 1.0992 0.7979 1.1925 0.495 Uiso 1 1 calc R
H57C H 1.0125 0.8011 1.1081 0.495 Uiso 1 1 calc R
C58 C 1.015(3) 0.775(3) 0.749(3) 0.177(11) Uani 0.50 1 d P
H58A H 1.0592 0.7358 0.7285 0.265 Uiso 0.50 1 d PR
H58B H 0.9593 0.7313 0.7443 0.265 Uiso 0.50 1 d PR
H58C H 0.9920 0.7983 0.7005 0.265 Uiso 0.50 1 d PR
C59 C 1.069(5) 0.859(5) 0.873(6) 0.215(16) Uani 0.50 1 d P
H59A H 1.1247 0.9042 0.8785 0.258 Uiso 0.50 1 d PR
H59B H 1.0921 0.8376 0.9222 0.258 Uiso 0.50 1 d PR
C60 C 1.004(3) 0.929(3) 0.900(4) 0.176(16) Uani 0.50 1 d P
H60A H 0.9422 0.8747 0.8626 0.211 Uiso 0.50 1 d PR
H60B H 0.9996 0.9658 0.8633 0.211 Uiso 0.50 1 d PR
C61 C 1.0000 1.0000 1.0000 0.236(9) Uani 1 2 d S
H61A H 1.0670 1.0443 1.0392 0.284 Uiso 0.50 1 d PR
H61B H 0.9941 0.9577 1.0297 0.284 Uiso 0.50 1 d PR
C62 C 0.950(4) 1.079(3) 1.045(5) 0.212(15) Uani 0.50 1 d P
H62A H 0.8933 1.0407 1.0443 0.254 Uiso 0.50 1 d PR
H62B H 0.9260 1.0992 0.9943 0.254 Uiso 0.50 1 d PR
C63 C 0.992(5) 1.159(6) 1.168(7) 0.26(2) Uani 0.50 1 d P
H63A H 1.0140 1.2155 1.1600 0.306 Uiso 0.50 1 d PR
H63B H 1.0492 1.1506 1.2082 0.306 Uiso 0.50 1 d PR
C64 C 0.915(4) 1.200(6) 1.208(6) 0.226(15) Uani 0.50 1 d P
H64A H 0.9524 1.2647 1.2781 0.339 Uiso 0.50 1 d PR
H64B H 0.8586 1.2111 1.1701 0.339 Uiso 0.50 1 d PR
H64C H 0.8942 1.1454 1.2188 0.339 Uiso 0.50 1 d PR
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C1 N4 C4 108.9(3) . .
C9 N3 C6 111.8(3) . .
C9 N3 H3 124.1 . .
C6 N3 H3 124.1 . .
C11 N2 C14 104.7(3) . .
C19 N1 C16 110.1(3) . .
C19 N1 H1 124.9 . .
C16 N1 H1 124.9 . .
C2 C1 N4 106.4(3) . .
C2 C1 C20 130.8(4) . .
N4 C1 C20 122.7(3) . .
C1 C2 C3 110.6(3) . .
C1 C2 H2A 124.7 . .
C3 C2 H2A 124.7 . .
C4 C3 C2 105.0(3) . .
C4 C3 C5 128.0(3) . .
C2 C3 C5 126.9(3) . .
C3 C4 N4 109.2(3) . .
C3 C4 Cl1 130.5(3) . .
N4 C4 Cl1 120.4(3) . .
C6 C5 C3 120.3(3) . .
C6 C5 C21 121.0(3) . .
C3 C5 C21 118.8(3) . .
C5 C6 N3 124.9(3) . .
C5 C6 C7 130.2(3) . .
N3 C6 C7 104.8(3) . .
C8 C7 C6 108.3(3) . .
C8 C7 H7 125.8 . .
C6 C7 H7 125.8 . .
C7 C8 C9 109.8(3) . .
C7 C8 H8 125.1 . .
C9 C8 H8 125.1 . .
C10 C9 N3 125.2(3) . .
C10 C9 C8 129.5(3) . .
N3 C9 C8 105.2(3) . .
C9 C10 C11 125.3(3) . .
C9 C10 C27 118.3(3) . .
C11 C10 C27 116.1(3) . .
N2 C11 C12 111.6(3) . .
N2 C11 C10 125.3(3) . .
C12 C11 C10 123.1(3) . .
C13 C12 C11 106.6(3) . .
C13 C12 H12 126.7 . .
C11 C12 H12 126.7 . .
C12 C13 C14 107.4(3) . .
C12 C13 H13 126.3 . .
C14 C13 H13 126.3 . .
C15 C14 N2 126.5(3) . .
C15 C14 C13 123.7(3) . .
N2 C14 C13 109.6(3) . .
C14 C15 C16 127.8(3) . .
C14 C15 C33 117.6(3) . .
C16 C15 C33 114.6(3) . .
N1 C16 C17 107.1(3) . .
N1 C16 C15 124.4(3) . .
C17 C16 C15 128.4(3) . .
C16 C17 C18 107.4(3) . .
C16 C17 H17 126.3 . .
C18 C17 H17 126.3 . .
C19 C18 C17 108.5(3) . .
C19 C18 H18 125.8 . .
C17 C18 H18 125.8 . .
N1 C19 C18 106.8(3) . .
N1 C19 C20 122.1(3) . .
C18 C19 C20 131.0(3) . .
C1 C20 C19 107.7(3) . .
C1 C20 C39 108.6(3) . .
C19 C20 C39 109.6(3) . .
C1 C20 C45 110.1(3) . .
C19 C20 C45 109.0(3) . .
C39 C20 C45 111.8(3) . .
C26 C21 C22 115.2(3) . .
C26 C21 C5 124.5(4) . .
C22 C21 C5 120.3(3) . .
F1 C22 C21 120.0(3) . .
F1 C22 C23 117.2(4) . .
C21 C22 C23 122.8(4) . .
F2 C23 C24 120.0(4) . .
F2 C23 C22 120.5(4) . .
C24 C23 C22 119.5(4) . .
F3 C24 C23 120.1(4) . .
F3 C24 C25 120.3(4) . .
C23 C24 C25 119.6(4) . .
F4 C25 C24 120.1(4) . .
F4 C25 C26 119.6(4) . .
C24 C25 C26 120.3(4) . .
F5 C26 C21 120.3(3) . .
F5 C26 C25 117.1(3) . .
C21 C26 C25 122.6(4) . .
C32 C27 C28 115.9(4) . .
C32 C27 C10 122.1(4) . .
C28 C27 C10 121.9(4) . .
F6 C28 C29 118.0(5) . .
F6 C28 C27 119.4(4) . .
C29 C28 C27 122.6(5) . .
F7 C29 C30 121.1(6) . .
F7 C29 C28 120.5(6) . .
C30 C29 C28 118.4(6) . .
C29 C30 C31 122.6(5) . .
C29 C30 F8 119.1(8) . .
C31 C30 F8 118.3(8) . .
F9 C31 C30 122.6(6) . .
F9 C31 C32 120.3(7) . .
C30 C31 C32 117.1(6) . .
F10 C32 C27 119.1(4) . .
F10 C32 C31 117.4(5) . .
C27 C32 C31 123.5(6) . .
C34 C33 C38 115.0(4) . .
C34 C33 C15 122.5(4) . .
C38 C33 C15 122.4(4) . .
F11 C34 C33 119.1(4) . .
F11 C34 C35 118.2(4) . .
C33 C34 C35 122.7(5) . .
F12 C35 C36 121.1(4) . .
F12 C35 C34 119.9(5) . .
C36 C35 C34 119.0(4) . .
C35 C36 F13 118.9(5) . .
C35 C36 C37 120.4(4) . .
F13 C36 C37 120.7(5) . .
F14 C37 C38 121.0(5) . .
F14 C37 C36 120.2(4) . .
C38 C37 C36 118.8(5) . .
F15 C38 C37 117.3(4) . .
F15 C38 C33 118.7(4) . .
C37 C38 C33 124.1(4) . .
C40 C39 C44 118.6(4) . .
C40 C39 C20 121.2(4) . .
C44 C39 C20 120.2(4) . .
C39 C40 C41 119.0(5) . .
C39 C40 H40 120.5 . .
C41 C40 H40 120.5 . .
C42 C41 C40 122.1(6) . .
C42 C41 H41 119.0 . .
C40 C41 H41 119.0 . .
C41 C42 C43 119.3(7) . .
C41 C42 H42 120.4 . .
C43 C42 H42 120.4 . .
C42 C43 C44 120.6(6) . .
C42 C43 H43 119.7 . .
C44 C43 H43 119.7 . .
C43 C44 C39 120.4(5) . .
C43 C44 H44 119.8 . .
C39 C44 H44 119.8 . .
C50 C45 C46 117.7(4) . .
C50 C45 C20 122.0(4) . .
C46 C45 C20 120.3(3) . .
C47 C46 C45 121.6(5) . .
C47 C46 H46 119.2 . .
C45 C46 H46 119.2 . .
C48 C47 C46 118.9(5) . .
C48 C47 H47 120.5 . .
C46 C47 H47 120.5 . .
C49 C48 C47 120.4(5) . .
C49 C48 H48 119.8 . .
C47 C48 H48 119.8 . .
C48 C49 C50 120.9(5) . .
C48 C49 H49 119.6 . .
C50 C49 H49 119.6 . .
C45 C50 C49 120.4(5) . .
C45 C50 H50 119.8 . .
C49 C50 H50 119.8 . .
C52 C51 H51A 109.5 . .
C52 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C52 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C53 C52 C51 118.4(19) . .
C53 C52 H52A 107.7 . .
C51 C52 H52A 107.7 . .
C53 C52 H52B 107.7 . .
C51 C52 H52B 107.7 . .
H52A C52 H52B 107.1 . .
C52 C53 C54 108.0(15) . .
C52 C53 H53A 110.1 . .
C54 C53 H53A 110.1 . .
C52 C53 H53B 110.1 . .
C54 C53 H53B 110.1 . .
H53A C53 H53B 108.4 . .
C55 C54 C53 111.3(19) . .
C55 C54 H54A 109.4 . .
C53 C54 H54A 109.4 . .
C55 C54 H54B 109.4 . .
C53 C54 H54B 109.4 . .
H54A C54 H54B 108.0 . .
C54 C55 C56 125(2) . .
C54 C55 H55A 106.0 . .
C56 C55 H55A 106.0 . .
C54 C55 H55B 106.0 . .
C56 C55 H55B 106.0 . .
H55A C55 H55B 106.3 . .
C55 C56 C57 108(2) . .
C55 C56 H56A 110.1 . .
C57 C56 H56A 110.1 . .
C55 C56 H56B 110.1 . .
C57 C56 H56B 110.1 . .
H56A C56 H56B 108.4 . .
C56 C57 H57A 109.5 . .
C56 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C56 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C64 C58 C63 86(5) 2_777 2_777
C64 C58 C59 53(4) 2_777 .
C63 C58 C59 34(3) 2_777 .
C64 C58 H58A 55.5 2_777 .
C63 C58 H58A 137.8 2_777 .
C59 C58 H58A 105.1 . .
C64 C58 H58B 133.2 2_777 .
C63 C58 H58B 82.8 2_777 .
C59 C58 H58B 104.1 . .
H58A C58 H58B 109.5 . .
C64 C58 H58C 117.3 2_777 .
C63 C58 H58C 103.4 2_777 .
C59 C58 H58C 118.8 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C63 C59 C64 90(10) 2_777 2_777
C63 C59 C62 88(10) 2_777 2_777
C64 C59 C62 178(10) 2_777 2_777
C63 C59 C60 56(9) 2_777 .
C64 C59 C60 137(8) 2_777 .
C62 C59 C60 41(3) 2_777 .
C63 C59 C58 51(8) 2_777 .
C64 C59 C58 39(3) 2_777 .
C62 C59 C58 139(9) 2_777 .
C60 C59 C58 104(7) . .
C63 C59 H59A 128.3 2_777 .
C64 C59 H59A 77.5 2_777 .
C62 C59 H59A 103.6 2_777 .
C60 C59 H59A 102.6 . .
C58 C59 H59A 105.1 . .
C63 C59 H59B 123.0 2_777 .
C64 C59 H59B 105.0 2_777 .
C62 C59 H59B 76.2 2_777 .
C60 C59 H59B 114.7 . .
C58 C59 H59B 119.9 . .
H59A C59 H59B 108.7 . .
C62 C60 C63 85(6) 2_777 2_777
C62 C60 C61 74(6) 2_777 .
C63 C60 C61 152(5) 2_777 .
C62 C60 C59 58(5) 2_777 .
C63 C60 C59 35(3) 2_777 .
C61 C60 C59 131(6) . .
C62 C60 H60A 109.7 2_777 .
C63 C60 H60A 67.8 2_777 .
C61 C60 H60A 102.4 . .
C59 C60 H60A 98.8 . .
C62 C60 H60B 143.7 2_777 .
C63 C60 H60B 104.0 2_777 .
C61 C60 H60B 104.1 . .
C59 C60 H60B 111.7 . .
H60A C60 H60B 106.2 . .
C60 C61 C60 180(3) . 2_777
C60 C61 C62 139.7(13) . .
C60 C61 C62 40.3(13) 2_777 .
C60 C61 C62 40.3(13) . 2_777
C60 C61 C62 139.7(13) 2_777 2_777
C62 C61 C62 180.00(2) . 2_777
C60 C61 H61A 99.8 . .
C60 C61 H61A 80.2 2_777 .
C62 C61 H61A 99.9 . .
C62 C61 H61A 80.1 2_777 .
C60 C61 H61B 102.6 . .
C60 C61 H61B 77.4 2_777 .
C62 C61 H61B 105.6 . .
C62 C61 H61B 74.4 2_777 .
H61A C61 H61B 105.3 . .
C60 C62 C59 82(7) 2_777 2_777
C60 C62 C61 66(6) 2_777 .
C59 C62 C61 147(8) 2_777 .
C60 C62 C63 55(5) 2_777 .
C59 C62 C63 35(3) 2_777 .
C61 C62 C63 118(7) . .
C60 C62 H62A 92.4 2_777 .
C59 C62 H62A 70.9 2_777 .
C61 C62 H62A 103.9 . .
C63 C62 H62A 94.7 . .
C60 C62 H62B 160.6 2_777 .
C59 C62 H62B 104.7 2_777 .
C61 C62 H62B 107.6 . .
C63 C62 H62B 122.1 . .
H62A C62 H62B 107.0 . .
C59 C63 C58 95(10) 2_777 2_777
C59 C63 C60 89(10) 2_777 2_777
C58 C63 C60 157(7) 2_777 2_777
C59 C63 C64 55(8) 2_777 .
C58 C63 C64 40(3) 2_777 .
C60 C63 C64 136(8) 2_777 .
C59 C63 C62 57(9) 2_777 .
C58 C63 C62 152(9) 2_777 .
C60 C63 C62 41(3) 2_777 .
C64 C63 C62 112(8) . .
C59 C63 H63A 96.5 2_777 .
C58 C63 H63A 87.2 2_777 .
C60 C63 H63A 115.4 2_777 .
C64 C63 H63A 95.2 . .
C62 C63 H63A 92.0 . .
C59 C63 H63B 155.4 2_777 .
C58 C63 H63B 91.6 2_777 .
C60 C63 H63B 76.2 2_777 .
C64 C63 H63B 125.9 . .
C62 C63 H63B 115.1 . .
H63A C63 H63B 107.5 . .
C58 C64 C59 88(6) 2_777 2_777
C58 C64 C63 54(3) 2_777 .
C59 C64 C63 35(3) 2_777 .
C58 C64 H64A 51.9 2_777 .
C59 C64 H64A 136.4 2_777 .
C63 C64 H64A 104.1 . .
C58 C64 H64B 149.3 2_777 .
C59 C64 H64B 96.1 2_777 .
C63 C64 H64B 127.1 . .
H64A C64 H64B 109.5 . .
C58 C64 H64C 100.5 2_777 .
C59 C64 H64C 93.4 2_777 .
C63 C64 H64C 95.9 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 C4 1.657(4) .
F1 C22 1.347(4) .
F2 C23 1.338(5) .
F3 C24 1.345(5) .
F4 C25 1.355(4) .
F5 C26 1.342(4) .
F6 C28 1.330(5) .
F7 C29 1.342(7) .
F8 C30 1.367(6) .
F9 C31 1.332(7) .
F10 C32 1.353(6) .
F11 C34 1.338(5) .
F12 C35 1.341(5) .
F13 C36 1.352(5) .
F14 C37 1.346(5) .
F15 C38 1.346(5) .
N4 C1 1.376(5) .
N4 C4 1.386(5) .
N3 C9 1.367(4) .
N3 C6 1.392(4) .
N3 H3 0.8600 .
N2 C11 1.345(4) .
N2 C14 1.401(4) .
N1 C19 1.368(4) .
N1 C16 1.377(4) .
N1 H1 0.8600 .
C1 C2 1.365(5) .
C1 C20 1.512(5) .
C2 C3 1.411(5) .
C2 H2A 0.9300 .
C3 C4 1.373(5) .
C3 C5 1.465(5) .
C5 C6 1.361(5) .
C5 C21 1.483(5) .
C6 C7 1.454(5) .
C7 C8 1.340(5) .
C7 H7 0.9300 .
C8 C9 1.442(5) .
C8 H8 0.9300 .
C9 C10 1.366(5) .
C10 C11 1.448(5) .
C10 C27 1.498(5) .
C11 C12 1.447(5) .
C12 C13 1.330(5) .
C12 H12 0.9300 .
C13 C14 1.440(5) .
C13 H13 0.9300 .
C14 C15 1.385(5) .
C15 C16 1.429(5) .
C15 C33 1.494(5) .
C16 C17 1.387(5) .
C17 C18 1.396(5) .
C17 H17 0.9300 .
C18 C19 1.384(5) .
C18 H18 0.9300 .
C19 C20 1.531(5) .
C20 C39 1.546(6) .
C20 C45 1.550(5) .
C21 C26 1.381(5) .
C21 C22 1.389(5) .
C22 C23 1.392(6) .
C23 C24 1.360(6) .
C24 C25 1.362(6) .
C25 C26 1.382(5) .
C27 C32 1.360(6) .
C27 C28 1.395(6) .
C28 C29 1.366(7) .
C29 C30 1.356(9) .
C30 C31 1.359(9) .
C31 C32 1.393(7) .
C33 C34 1.375(5) .
C33 C38 1.377(6) .
C34 C35 1.394(6) .
C35 C36 1.350(6) .
C36 C37 1.373(6) .
C37 C38 1.358(6) .
C39 C40 1.370(6) .
C39 C44 1.385(6) .
C40 C41 1.413(8) .
C40 H40 0.9300 .
C41 C42 1.322(9) .
C41 H41 0.9300 .
C42 C43 1.366(8) .
C42 H42 0.9300 .
C43 C44 1.384(7) .
C43 H43 0.9300 .
C44 H44 0.9300 .
C45 C50 1.383(6) .
C45 C46 1.396(6) .
C46 C47 1.385(6) .
C46 H46 0.9300 .
C47 C48 1.382(8) .
C47 H47 0.9300 .
C48 C49 1.351(8) .
C48 H48 0.9300 .
C49 C50 1.392(6) .
C49 H49 0.9300 .
C50 H50 0.9300 .
C51 C52 1.447(19) .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
C52 C53 1.436(19) .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C53 C54 1.53(2) .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
C54 C55 1.47(2) .
C54 H54A 0.9700 .
C54 H54B 0.9700 .
C55 C56 1.49(2) .
C55 H55A 0.9700 .
C55 H55B 0.9700 .
C56 C57 1.51(2) .
C56 H56A 0.9700 .
C56 H56B 0.9700 .
C57 H57A 0.9600 .
C57 H57B 0.9600 .
C57 H57C 0.9600 .
C58 C64 0.97(4) 2_777
C58 C63 1.21(6) 2_777
C58 C59 1.55(9) .
C58 H58A 0.9601 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
C59 C63 0.86(4) 2_777
C59 C64 1.23(7) 2_777
C59 C62 1.28(9) 2_777
C59 C60 1.50(9) .
C59 H59A 0.9599 .
C59 H59B 0.9601 .
C60 C62 0.99(4) 2_777
C60 C63 1.24(8) 2_777
C60 C61 1.40(5) .
C60 H60A 0.9600 .
C60 H60B 0.9600 .
C61 C60 1.40(5) 2_777
C61 C62 1.47(6) .
C61 C62 1.47(6) 2_777
C61 H61A 0.9599 .
C61 H61B 0.9599 .
C62 C60 0.99(4) 2_777
C62 C59 1.28(9) 2_777
C62 C63 1.52(10) .
C62 H62A 0.9601 .
C62 H62B 0.9599 .
C63 C59 0.86(4) 2_777
C63 C58 1.21(6) 2_777
C63 C60 1.24(8) 2_777
C63 C64 1.50(8) .
C63 H63A 0.9599 .
C63 H63B 0.9600 .
C64 C58 0.97(4) 2_777
C64 C59 1.23(7) 2_777
C64 H64A 0.9600 .
C64 H64B 0.9600 .
C64 H64C 0.9599 .
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_4
C4 N4 C1 C2 -1.3(4) . .
C4 N4 C1 C20 -177.4(3) . .
N4 C1 C2 C3 1.6(4) . .
C20 C1 C2 C3 177.2(4) . .
C1 C2 C3 C4 -1.2(4) . .
C1 C2 C3 C5 175.5(4) . .
C2 C3 C4 N4 0.3(4) . .
C5 C3 C4 N4 -176.3(4) . .
C2 C3 C4 Cl1 -178.9(3) . .
C5 C3 C4 Cl1 4.5(7) . .
C1 N4 C4 C3 0.6(4) . .
C1 N4 C4 Cl1 179.9(3) . .
C4 C3 C5 C6 -138.3(4) . .
C2 C3 C5 C6 45.7(6) . .
C4 C3 C5 C21 42.1(6) . .
C2 C3 C5 C21 -133.9(4) . .
C3 C5 C6 N3 6.6(6) . .
C21 C5 C6 N3 -173.8(4) . .
C3 C5 C6 C7 -169.0(4) . .
C21 C5 C6 C7 10.5(6) . .
C9 N3 C6 C5 -177.9(4) . .
C9 N3 C6 C7 -1.3(4) . .
C5 C6 C7 C8 176.9(4) . .
N3 C6 C7 C8 0.6(4) . .
C6 C7 C8 C9 0.4(5) . .
C6 N3 C9 C10 -175.9(4) . .
C6 N3 C9 C8 1.6(4) . .
C7 C8 C9 C10 176.1(4) . .
C7 C8 C9 N3 -1.2(4) . .
N3 C9 C10 C11 2.1(6) . .
C8 C9 C10 C11 -174.7(4) . .
N3 C9 C10 C27 176.4(3) . .
C8 C9 C10 C27 -0.4(6) . .
C14 N2 C11 C12 0.3(4) . .
C14 N2 C11 C10 177.7(3) . .
C9 C10 C11 N2 -14.0(6) . .
C27 C10 C11 N2 171.5(3) . .
C9 C10 C11 C12 163.1(4) . .
C27 C10 C11 C12 -11.4(5) . .
N2 C11 C12 C13 0.8(4) . .
C10 C11 C12 C13 -176.6(4) . .
C11 C12 C13 C14 -1.6(4) . .
C11 N2 C14 C15 174.3(4) . .
C11 N2 C14 C13 -1.3(4) . .
C12 C13 C14 C15 -173.9(4) . .
C12 C13 C14 N2 1.9(4) . .
N2 C14 C15 C16 -2.1(6) . .
C13 C14 C15 C16 172.9(4) . .
N2 C14 C15 C33 178.3(3) . .
C13 C14 C15 C33 -6.8(5) . .
C19 N1 C16 C17 -0.8(4) . .
C19 N1 C16 C15 178.1(3) . .
C14 C15 C16 N1 -2.3(6) . .
C33 C15 C16 N1 177.3(3) . .
C14 C15 C16 C17 176.3(4) . .
C33 C15 C16 C17 -4.1(6) . .
N1 C16 C17 C18 0.3(4) . .
C15 C16 C17 C18 -178.6(4) . .
C16 C17 C18 C19 0.4(5) . .
C16 N1 C19 C18 1.0(4) . .
C16 N1 C19 C20 177.6(3) . .
C17 C18 C19 N1 -0.9(5) . .
C17 C18 C19 C20 -177.0(4) . .
C2 C1 C20 C19 -77.9(5) . .
N4 C1 C20 C19 97.2(4) . .
C2 C1 C20 C39 40.7(5) . .
N4 C1 C20 C39 -144.2(4) . .
C2 C1 C20 C45 163.4(4) . .
N4 C1 C20 C45 -21.5(5) . .
N1 C19 C20 C1 42.3(5) . .
C18 C19 C20 C1 -142.0(4) . .
N1 C19 C20 C39 -75.6(4) . .
C18 C19 C20 C39 100.0(5) . .
N1 C19 C20 C45 161.7(3) . .
C18 C19 C20 C45 -22.6(6) . .
C6 C5 C21 C26 52.9(6) . .
C3 C5 C21 C26 -127.5(4) . .
C6 C5 C21 C22 -130.1(4) . .
C3 C5 C21 C22 49.5(5) . .
C26 C21 C22 F1 -178.7(4) . .
C5 C21 C22 F1 4.0(6) . .
C26 C21 C22 C23 0.3(6) . .
C5 C21 C22 C23 -176.9(4) . .
F1 C22 C23 F2 -0.6(7) . .
C21 C22 C23 F2 -179.6(4) . .
F1 C22 C23 C24 178.2(4) . .
C21 C22 C23 C24 -0.9(7) . .
F2 C23 C24 F3 -1.2(7) . .
C22 C23 C24 F3 -179.9(4) . .
F2 C23 C24 C25 179.7(4) . .
C22 C23 C24 C25 1.0(7) . .
F3 C24 C25 F4 -0.4(7) . .
C23 C24 C25 F4 178.7(4) . .
F3 C24 C25 C26 -179.7(4) . .
C23 C24 C25 C26 -0.6(7) . .
C22 C21 C26 F5 -178.5(3) . .
C5 C21 C26 F5 -1.3(6) . .
C22 C21 C26 C25 0.1(6) . .
C5 C21 C26 C25 177.2(4) . .
F4 C25 C26 F5 -0.6(6) . .
C24 C25 C26 F5 178.6(4) . .
F4 C25 C26 C21 -179.2(3) . .
C24 C25 C26 C21 0.0(7) . .
C9 C10 C27 C32 115.8(5) . .
C11 C10 C27 C32 -69.4(5) . .
C9 C10 C27 C28 -67.0(5) . .
C11 C10 C27 C28 107.9(4) . .
C32 C27 C28 F6 179.1(4) . .
C10 C27 C28 F6 1.7(6) . .
C32 C27 C28 C29 0.4(7) . .
C10 C27 C28 C29 -177.0(4) . .
F6 C28 C29 F7 -1.0(7) . .
C27 C28 C29 F7 177.8(4) . .
F6 C28 C29 C30 -179.5(5) . .
C27 C28 C29 C30 -0.8(8) . .
F7 C29 C30 C31 -177.2(5) . .
C28 C29 C30 C31 1.4(9) . .
F7 C29 C30 F8 0.5(8) . .
C28 C29 C30 F8 179.0(4) . .
C29 C30 C31 F9 179.4(5) . .
F8 C30 C31 F9 1.7(9) . .
C29 C30 C31 C32 -1.5(9) . .
F8 C30 C31 C32 -179.2(4) . .
C28 C27 C32 F10 -179.7(4) . .
C10 C27 C32 F10 -2.3(6) . .
C28 C27 C32 C31 -0.5(7) . .
C10 C27 C32 C31 176.9(4) . .
F9 C31 C32 F10 -0.6(7) . .
C30 C31 C32 F10 -179.8(5) . .
F9 C31 C32 C27 -179.8(4) . .
C30 C31 C32 C27 1.1(8) . .
C14 C15 C33 C34 98.3(4) . .
C16 C15 C33 C34 -81.4(5) . .
C14 C15 C33 C38 -83.7(5) . .
C16 C15 C33 C38 96.7(4) . .
C38 C33 C34 F11 179.8(4) . .
C15 C33 C34 F11 -2.0(6) . .
C38 C33 C34 C35 -0.7(6) . .
C15 C33 C34 C35 177.5(4) . .
F11 C34 C35 F12 0.1(6) . .
C33 C34 C35 F12 -179.4(4) . .
F11 C34 C35 C36 -178.7(4) . .
C33 C34 C35 C36 1.8(7) . .
F12 C35 C36 F13 1.1(6) . .
C34 C35 C36 F13 179.9(4) . .
F12 C35 C36 C37 179.1(4) . .
C34 C35 C36 C37 -2.2(7) . .
C35 C36 C37 F14 179.9(4) . .
F13 C36 C37 F14 -2.2(6) . .
C35 C36 C37 C38 1.5(7) . .
F13 C36 C37 C38 179.4(4) . .
F14 C37 C38 F15 1.0(6) . .
C36 C37 C38 F15 179.4(4) . .
F14 C37 C38 C33 -178.8(4) . .
C36 C37 C38 C33 -0.4(7) . .
C34 C33 C38 F15 -179.8(4) . .
C15 C33 C38 F15 2.0(6) . .
C34 C33 C38 C37 0.0(6) . .
C15 C33 C38 C37 -178.2(4) . .
C1 C20 C39 C40 -142.4(4) . .
C19 C20 C39 C40 -25.0(5) . .
C45 C20 C39 C40 95.9(5) . .
C1 C20 C39 C44 40.8(5) . .
C19 C20 C39 C44 158.2(4) . .
C45 C20 C39 C44 -80.9(4) . .
C44 C39 C40 C41 1.0(7) . .
C20 C39 C40 C41 -175.8(5) . .
C39 C40 C41 C42 -1.2(11) . .
C40 C41 C42 C43 0.5(12) . .
C41 C42 C43 C44 0.3(11) . .
C42 C43 C44 C39 -0.4(9) . .
C40 C39 C44 C43 -0.3(7) . .
C20 C39 C44 C43 176.6(4) . .
C1 C20 C45 C50 -110.4(4) . .
C19 C20 C45 C50 131.6(4) . .
C39 C20 C45 C50 10.3(5) . .
C1 C20 C45 C46 68.0(5) . .
C19 C20 C45 C46 -50.0(5) . .
C39 C20 C45 C46 -171.3(4) . .
C50 C45 C46 C47 1.9(6) . .
C20 C45 C46 C47 -176.6(4) . .
C45 C46 C47 C48 -2.2(7) . .
C46 C47 C48 C49 2.2(8) . .
C47 C48 C49 C50 -1.8(9) . .
C46 C45 C50 C49 -1.4(6) . .
C20 C45 C50 C49 177.0(4) . .
C48 C49 C50 C45 1.4(8) . .
C51 C52 C53 C54 170.8(14) . .
C52 C53 C54 C55 170.0(15) . .
C53 C54 C55 C56 142(2) . .
C54 C55 C56 C57 168(2) . .
C64 C58 C59 C63 173(11) 2_777 2_777
C63 C58 C59 C64 -173(11) 2_777 2_777
C64 C58 C59 C62 180(10) 2_777 2_777
C63 C58 C59 C62 6(8) 2_777 2_777
C64 C58 C59 C60 154(7) 2_777 .
C63 C58 C59 C60 -20(7) 2_777 .
C63 C59 C60 C62 136(9) 2_777 2_777
C64 C59 C60 C62 179(10) 2_777 2_777
C58 C59 C60 C62 154(5) . 2_777
C64 C59 C60 C63 43(8) 2_777 2_777
C62 C59 C60 C63 -136(9) 2_777 2_777
C58 C59 C60 C63 19(6) . 2_777
C63 C59 C60 C61 143(7) 2_777 .
C64 C59 C60 C61 -174(7) 2_777 .
C62 C59 C60 C61 7(4) 2_777 .
C58 C59 C60 C61 161(3) . .
C62 C60 C61 C60 176(21) 2_777 2_777
C63 C60 C61 C60 -143(16) 2_777 2_777
C59 C60 C61 C60 169(20) . 2_777
C62 C60 C61 C62 180.00(8) 2_777 .
C63 C60 C61 C62 -139(11) 2_777 .
C59 C60 C61 C62 174(4) . .
C63 C60 C61 C62 41(11) 2_777 2_777
C59 C60 C61 C62 -6(4) . 2_777
C60 C61 C62 C60 180.00(8) . 2_777
C62 C61 C62 C60 -141(54) 2_777 2_777
C60 C61 C62 C59 170(7) . 2_777
C60 C61 C62 C59 -10(7) 2_777 2_777
C62 C61 C62 C59 -151(60) 2_777 2_777
C60 C61 C62 C63 -163(4) . .
C60 C61 C62 C63 17(4) 2_777 .
C62 C61 C62 C63 -124(60) 2_777 .
C60 C62 C63 C59 -135(9) 2_777 2_777
C61 C62 C63 C59 -154(7) . 2_777
C60 C62 C63 C58 -144(14) 2_777 2_777
C59 C62 C63 C58 -8(9) 2_777 2_777
C61 C62 C63 C58 -163(11) . 2_777
C59 C62 C63 C60 135(9) 2_777 2_777
C61 C62 C63 C60 -19(4) . 2_777
C60 C62 C63 C64 -135(6) 2_777 .
C59 C62 C63 C64 0(6) 2_777 .
C61 C62 C63 C64 -154(4) . .
C59 C63 C64 C58 -174(11) 2_777 2_777
C60 C63 C64 C58 145(13) 2_777 2_777
C62 C63 C64 C58 -174(7) . 2_777
C58 C63 C64 C59 174(11) 2_777 2_777
C60 C63 C64 C59 -41(10) 2_777 2_777
C62 C63 C64 C59 0(6) . 2_777
