#------------------------------------------------------------------------------
#$Date: 2022-09-24 03:47:43 +0300 (Sat, 24 Sep 2022) $
#$Revision: 278146 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/88/7158895.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_7158895
loop_
_publ_author_name
'Caltagirone, Claudia'
'Picci, Giacomo'
'Quesada, Roberto'
'Carreira-Barral, Israel'
'Alonso-Carrillo, Daniel'
'Milia, Jessica'
'Busonera, Chiara'
_publ_section_title
;
 The role of indolyl substituents in squaramide-based anionophores
;
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_paper_doi               10.1039/D2OB01444K
_journal_year                    2022
_chemical_formula_moiety
'0.5(Cl), 0.5(C20 H11 F6 N3 O2), 0.5(C16 H36 N)'
_chemical_formula_sum            'C18 H23.5 Cl0.5 F3 N2 O'
_chemical_formula_weight         358.61
_chemical_name_systematic        L6.TBACl
_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_creation_date             2022-03-12
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-08-04 deposited with the CCDC.	2022-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                94.201(2)
_cell_angle_beta                 112.935(2)
_cell_angle_gamma                119.0850(10)
_cell_formula_units_Z            8
_cell_length_a                   16.7881(5)
_cell_length_b                   16.8007(5)
_cell_length_c                   17.4748(5)
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      64.59
_cell_measurement_theta_min      2.90
_cell_volume                     3749.5(2)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      240(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0754
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            101170
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        66.735
_diffrn_reflns_theta_max         66.735
_diffrn_reflns_theta_min         2.905
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.472
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1063 before and 0.0710 after correction.
The Ratio of minimum to maximum transmission is 0.7917.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       0.0018(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1004
_refine_ls_number_reflns         13224
_refine_ls_number_restraints     372
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.1248
_refine_ls_R_factor_gt           0.0703
_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)+(0.1147P)²+2.2625P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1845
_refine_ls_wR_factor_ref         0.2541
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7627
_reflns_number_total             13224
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ob01444k2.cif
_cod_data_source_block           L6TBACl
_cod_original_formula_sum        'C18 H23.50 Cl0.50 F3 N2 O'
_cod_database_code               7158895
_shelx_shelxl_version_number     2016/6
_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   0.757
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F6-F4 \\sim F6-F5 \\sim F6A-F4A \\sim F6A-F5A \\sim F4A-F5A \\sim F4-F5
 with sigma of 0.04
 C20-C17 \\sim C20-F6 \\sim C20-F6A \\sim C20-F4A \\sim C20-F5A \\sim C20-F4
\\sim C20-F5
 with sigma of 0.02
 C19-F2 \\sim C19-C15 \\sim C19-F3 \\sim C19-F1A \\sim C19-F2A \\sim C19-F3A
\\sim C19-F1
 with sigma of 0.02
 F2-F3 \\sim F2-F1 \\sim F3-F1 \\sim F1A-F2A \\sim F1A-F3A \\sim F2A-F3A
 with sigma of 0.04
 F11-F12 \\sim F11-F10 \\sim F12-F10 \\sim F11A-F10A \\sim F11A-F12A \\sim
F10A-F12A
 with sigma of 0.04
 C40-F11 \\sim C40-F12 \\sim C40-F10 \\sim C40-F11A \\sim C40-F10A \\sim
C40-F12A \\sim C40-C37
 with sigma of 0.02
 F8-F7 \\sim F8-F9 \\sim F7-F9 \\sim F7A-F8A \\sim F7A-F9A \\sim F8A-F9A
 with sigma of 0.04
 C39-F8 \\sim C39-F7 \\sim C39-F9 \\sim C39-F7A \\sim C39-F8A \\sim C39-F9A
\\sim C39-C35
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 F6, F5, F4, C20, C17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F6A, F5A, F4A, C20, C17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F2A, F1A, F3A, C19, C15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F3, F1, F2, C19, C15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F10, F11, F12, C40, C37
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F12A, F11A, F10A, C40, C37
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F8A, F7A, F9A, C39, C35
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F7, F8, F9, C39, C35
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(F6A)=Sof(F4A)=Sof(F5A)=1-FVAR(1)
 Sof(F6)=Sof(F4)=Sof(F5)=FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(2)
 Sof(F3)=Sof(F2)=Sof(F1)=FVAR(2)
 Sof(F11A)=Sof(F10A)=Sof(F12A)=1-FVAR(3)
 Sof(F11)=Sof(F12)=Sof(F10)=FVAR(3)
 Sof(F7A)=Sof(F8A)=Sof(F9A)=1-FVAR(4)
 Sof(F8)=Sof(F7)=Sof(F9)=FVAR(4)
5.a Secondary CH2 refined with riding coordinates:
 C61(H61A,H61B), C62(H62A,H62B), C52(H52A,H52B), C53(H53A,H53B), C68(H68A,
 H68B), C44(H44A,H44B), C60(H60A,H60B), C69(H69A,H69B), C70(H70A,H70B),
 C59(H59A,H59B), C43(H43A,H43B), C63(H63A,H63B), C67(H67A,H67B), C45(H45A,H45B),
  C58(H58A,H58B), C71(H71A,H71B), C54(H54A,H54B), C51(H51A,H51B), C42(H42A,
 H42B), C46(H46A,H46B), C55(H55A,H55B), C50(H50A,H50B), C66(H66A,H66B),
 C47(H47A,H47B)
5.b Aromatic/amide H refined with riding coordinates:
 N5(H5), N2(H2), N3(H3), N6(H6), N4(H4), N1(H1), C18(H18), C14(H14), C26(H26),
 C38(H38), C34(H34), C24(H24), C6(H6A), C25(H25), C16(H16), C21(H21), C4(H4A),
 C5(H5A), C22(H22), C36(H36), C1(H1A), C2(H2A)
5.c Idealised Me refined as rotating group:
 C64(H64A,H64B,H64C), C57(H57A,H57B,H57C), C41(H41A,H41B,H41C), C72(H72A,H72B,
 H72C), C49(H49A,H49B,H49C), C56(H56A,H56B,H56C), C65(H65A,H65B,H65C), C48(H48A,
 H48B,H48C)
;
_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
Cl2 Cl 0.09127(8) 0.43045(7) 0.61300(7) 0.0855(3) Uani 1 1 d . . . . .
Cl1 Cl 0.93902(9) 0.60542(9) 0.87625(7) 0.0972(4) Uani 1 1 d . . . . .
O3 O -0.00835(19) 0.03483(18) 0.41588(16) 0.0724(6) Uani 1 1 d . . . . .
O1 O 1.0091(2) 0.97812(18) 1.09108(17) 0.0791(7) Uani 1 1 d . . . . .
N5 N -0.0165(2) 0.2189(2) 0.49357(18) 0.0636(7) Uani 1 1 d . . . . .
H5 H 0.010863 0.279102 0.519190 0.076 Uiso 1 1 calc R U . . .
O4 O 0.2298(2) 0.14525(19) 0.56918(19) 0.0875(8) Uani 1 1 d . . . . .
N2 N 1.0329(2) 0.8030(2) 1.01561(18) 0.0660(7) Uani 1 1 d . . . . .
H2 H 1.011636 0.749016 0.980630 0.079 Uiso 1 1 calc R U . . .
N3 N 0.8001(2) 0.6833(2) 0.87154(18) 0.0665(7) Uani 1 1 d . . . . .
H3 H 0.829046 0.651352 0.879112 0.080 Uiso 1 1 calc R U . . .
N8 N -0.1649(2) 0.0557(2) 0.15949(18) 0.0619(7) Uani 1 1 d . . . . .
O2 O 0.7709(2) 0.8564(2) 0.94014(18) 0.0850(8) Uani 1 1 d . . . . .
N7 N 1.1741(2) 0.7047(2) 1.32866(19) 0.0729(8) Uani 1 1 d . . . . .
N6 N 0.2144(2) 0.3299(2) 0.63715(19) 0.0703(8) Uani 1 1 d . . . . .
H6 H 0.188106 0.364179 0.629483 0.084 Uiso 1 1 calc R U . . .
N4 N -0.1395(2) 0.3039(2) 0.43249(19) 0.0717(8) Uani 1 1 d . . . . .
H4 H -0.074080 0.351222 0.464179 0.086 Uiso 1 1 calc R U . . .
C9 C 0.9616(3) 0.8240(2) 0.9987(2) 0.0601(8) Uani 1 1 d . . . . .
C13 C 0.7015(3) 0.6373(2) 0.7974(2) 0.0628(8) Uani 1 1 d . . . . .
C12 C 0.8566(3) 0.7705(2) 0.9330(2) 0.0620(8) Uani 1 1 d . . . . .
N1 N 1.1659(3) 0.7279(3) 1.0492(2) 0.0878(10) Uani 1 1 d . . . . .
H1 H 1.104940 0.684282 1.004587 0.105 Uiso 1 1 calc R U . . .
C29 C 0.0503(3) 0.1921(2) 0.5122(2) 0.0591(8) Uani 1 1 d . . . . .
C61 C -0.1845(3) -0.0229(2) 0.2016(2) 0.0635(8) Uani 1 1 d . . . . .
H61A H -0.135861 0.006963 0.264974 0.076 Uiso 1 1 calc R U . . .
H61B H -0.255490 -0.054612 0.193277 0.076 Uiso 1 1 calc R U . . .
C10 C 0.9525(3) 0.9005(3) 1.0316(2) 0.0655(9) Uani 1 1 d . . . . .
C27 C -0.1257(2) 0.1616(2) 0.4376(2) 0.0592(8) Uani 1 1 d . . . . .
C18 C 0.6646(3) 0.5502(3) 0.7412(2) 0.0693(9) Uani 1 1 d . . . . .
H18 H 0.705082 0.524267 0.754326 0.083 Uiso 1 1 calc R U . . .
C62 C -0.1724(3) -0.0984(3) 0.1655(2) 0.0726(9) Uani 1 1 d . . . . .
H62A H -0.225349 -0.132708 0.103283 0.087 Uiso 1 1 calc R U . . .
H62B H -0.103572 -0.066652 0.169325 0.087 Uiso 1 1 calc R U . . .
C14 C 0.6424(3) 0.6760(3) 0.7771(2) 0.0681(9) Uani 1 1 d . . . . .
H14 H 0.667767 0.735364 0.814884 0.082 Uiso 1 1 calc R U . . .
C32 C 0.1548(3) 0.2416(2) 0.5769(2) 0.0628(8) Uani 1 1 d . . . . .
F3 F 0.471(2) 0.6925(17) 0.6058(10) 0.134(6) Uani 0.42(3) 1 d D . P A 1
C28 C -0.1780(3) 0.2072(3) 0.4130(2) 0.0638(8) Uani 1 1 d . . . . .
C30 C 0.0516(3) 0.1101(3) 0.4767(2) 0.0622(8) Uani 1 1 d . . . . .
C33 C 0.3133(3) 0.3733(2) 0.7105(2) 0.0668(9) Uani 1 1 d . . . . .
F6 F 0.5554(19) 0.3581(13) 0.6450(11) 0.153(6) Uani 0.54(3) 1 d D . P B 1
C52 C 1.1499(3) 0.6294(3) 1.3747(3) 0.0786(10) Uani 1 1 d . . . . .
H52A H 1.193101 0.662889 1.438240 0.094 Uiso 1 1 calc R U . . .
H52B H 1.076815 0.597984 1.360517 0.094 Uiso 1 1 calc R U . . .
C7 C 1.1380(3) 0.8571(3) 1.0829(2) 0.0657(9) Uani 1 1 d . . . . .
C26 C -0.1839(3) 0.0626(3) 0.4085(2) 0.0685(9) Uani 1 1 d . . . . .
H26 H -0.150973 0.030059 0.425251 0.082 Uiso 1 1 calc R U . . .
C38 C 0.3691(3) 0.3313(3) 0.7276(3) 0.0753(10) Uani 1 1 d . . . . .
H38 H 0.341862 0.272334 0.687868 0.090 Uiso 1 1 calc R U . . .
F4 F 0.4315(8) 0.3573(14) 0.5514(15) 0.163(7) Uani 0.54(3) 1 d D . P B 1
C53 C 1.1536(3) 0.7737(3) 1.3644(3) 0.0778(10) Uani 1 1 d . . . . .
H53A H 1.082188 0.736170 1.355026 0.093 Uiso 1 1 calc R U . . .
H53B H 1.200940 0.802908 1.427970 0.093 Uiso 1 1 calc R U . . .
C34 C 0.3540(3) 0.4610(3) 0.7699(2) 0.0765(10) Uani 1 1 d . . . . .
H34 H 0.316262 0.489566 0.758673 0.092 Uiso 1 1 calc R U . . .
C68 C -0.2390(3) 0.0134(3) 0.0607(2) 0.0704(9) Uani 1 1 d . . . . .
H68A H -0.225366 0.066344 0.036279 0.084 Uiso 1 1 calc R U . . .
H68B H -0.223223 -0.026794 0.034362 0.084 Uiso 1 1 calc R U . . .
C44 C 1.1047(3) 0.6587(3) 1.2294(2) 0.0793(10) Uani 1 1 d . . . . .
H44A H 1.130425 0.707592 1.202137 0.095 Uiso 1 1 calc R U . . .
H44B H 1.112182 0.607703 1.209940 0.095 Uiso 1 1 calc R U . . .
C17 C 0.5684(3) 0.5014(3) 0.6658(2) 0.0742(10) Uani 1 1 d D . . . .
C60 C -0.1810(3) 0.1247(3) 0.2024(2) 0.0712(9) Uani 1 1 d . . . . .
H60A H -0.249125 0.087147 0.199585 0.085 Uiso 1 1 calc R U . . .
H60B H -0.127612 0.155589 0.264583 0.085 Uiso 1 1 calc R U . . .
F2 F 0.5282(10) 0.7552(7) 0.7369(10) 0.106(4) Uani 0.42(3) 1 d D . P A 1
C15 C 0.5466(3) 0.6278(3) 0.7019(2) 0.0714(9) Uani 1 1 d D . . . .
C31 C 0.1636(3) 0.1626(3) 0.5481(2) 0.0672(9) Uani 1 1 d . . . . .
C69 C -0.0547(3) 0.1091(3) 0.1728(2) 0.0710(9) Uani 1 1 d . . . . .
H69A H -0.049676 0.065533 0.137352 0.085 Uiso 1 1 calc R U . . .
H69B H -0.042652 0.163247 0.150224 0.085 Uiso 1 1 calc R U . . .
C24 C -0.3436(3) 0.0545(3) 0.3297(3) 0.0846(11) Uani 1 1 d . . . . .
H24 H -0.416426 0.017797 0.293214 0.102 Uiso 1 1 calc R U . . .
C23 C -0.2866(3) 0.1551(3) 0.3598(2) 0.0735(10) Uani 1 1 d . . . . .
C6 C 1.1887(3) 0.9484(3) 1.1394(3) 0.0757(10) Uani 1 1 d . . . . .
H6A H 1.153141 0.978910 1.132939 0.091 Uiso 1 1 calc R U . . .
C8 C 1.1951(3) 0.8158(3) 1.0948(2) 0.0715(9) Uani 1 1 d . . . . .
C11 C 0.8414(3) 0.8443(3) 0.9615(2) 0.0665(9) Uani 1 1 d . . . . .
C70 C 0.0314(3) 0.1476(3) 0.2666(3) 0.0830(11) Uani 1 1 d . . . . .
H70A H 0.023965 0.093733 0.288672 0.100 Uiso 1 1 calc R U . . .
H70B H 0.025496 0.188850 0.303641 0.100 Uiso 1 1 calc R U . . .
C25 C -0.2921(3) 0.0103(3) 0.3539(3) 0.0818(11) Uani 1 1 d . . . . .
H25 H -0.330525 -0.057355 0.333251 0.098 Uiso 1 1 calc R U . . .
C16 C 0.5087(3) 0.5399(3) 0.6458(2) 0.0762(10) Uani 1 1 d . . . . .
H16 H 0.443152 0.506737 0.594749 0.091 Uiso 1 1 calc R U . . .
F1 F 0.3916(9) 0.6182(10) 0.6695(14) 0.111(5) Uani 0.42(3) 1 d D . P A 1
C59 C -0.1763(4) 0.2030(3) 0.1624(3) 0.0797(11) Uani 1 1 d . . . . .
H59A H -0.112362 0.236411 0.157942 0.096 Uiso 1 1 calc R U . . .
H59B H -0.236123 0.173971 0.103002 0.096 Uiso 1 1 calc R U . . .
C35 C 0.4497(3) 0.5055(3) 0.8452(3) 0.0844(11) Uani 1 1 d D . . . .
F5 F 0.5753(14) 0.4298(11) 0.5545(11) 0.139(4) Uani 0.54(3) 1 d D . P B 1
C3 C 1.2998(3) 0.8644(3) 1.1624(3) 0.0849(11) Uani 1 1 d . . . . .
C43 C 0.9900(3) 0.6160(3) 1.1952(3) 0.0926(12) Uani 1 1 d . . . . .
H43A H 0.980408 0.666240 1.212317 0.111 Uiso 1 1 calc R U . . .
H43B H 0.962255 0.566105 1.220982 0.111 Uiso 1 1 calc R U . . .
C63 C -0.1836(4) -0.1698(3) 0.2144(3) 0.0964(13) Uani 1 1 d . . . . .
H63A H -0.251979 -0.200577 0.211566 0.116 Uiso 1 1 calc R U . . .
H63B H -0.129892 -0.135585 0.276411 0.116 Uiso 1 1 calc R U . . .
C21 C -0.2217(4) 0.3129(3) 0.3935(3) 0.0828(11) Uani 1 1 d . . . . .
H21 H -0.215983 0.371681 0.397234 0.099 Uiso 1 1 calc R U . . .
C67 C -0.3529(3) -0.0461(4) 0.0339(3) 0.0906(12) Uani 1 1 d . . . . .
H67A H -0.368842 -0.103034 0.052820 0.109 Uiso 1 1 calc R U . . .
H67B H -0.368393 -0.008322 0.063724 0.109 Uiso 1 1 calc R U . . .
C37 C 0.4644(3) 0.3757(3) 0.8027(3) 0.0842(11) Uani 1 1 d D . . . .
C4 C 1.3475(3) 0.9553(3) 1.2193(3) 0.0918(13) Uani 1 1 d . . . . .
H4A H 1.416311 0.987854 1.265857 0.110 Uiso 1 1 calc R U . . .
C45 C 1.2853(3) 0.7560(3) 1.3449(3) 0.0893(12) Uani 1 1 d . . . . .
H45A H 1.292354 0.709001 1.316616 0.107 Uiso 1 1 calc R U . . .
H45B H 1.296740 0.804912 1.315632 0.107 Uiso 1 1 calc R U . . .
C5 C 1.2925(3) 0.9962(3) 1.2064(3) 0.0895(12) Uani 1 1 d . . . . .
H5A H 1.325296 1.058606 1.243543 0.107 Uiso 1 1 calc R U . . .
C58 C -0.1781(4) 0.2744(3) 0.2182(3) 0.0974(13) Uani 1 1 d . . . . .
H58A H -0.116409 0.305226 0.276626 0.117 Uiso 1 1 calc R U . . .
H58B H -0.240068 0.239927 0.225290 0.117 Uiso 1 1 calc R U . . .
F11 F 0.4747(8) 0.2453(8) 0.7654(9) 0.159(6) Uani 0.46(2) 1 d D . P C 1
C22 C -0.3117(3) 0.2252(3) 0.3490(3) 0.0848(12) Uani 1 1 d . . . . .
H22 H -0.378833 0.212340 0.316714 0.102 Uiso 1 1 calc R U . . .
C71 C 0.1375(3) 0.2048(4) 0.2724(3) 0.1019(14) Uani 1 1 d . . . . .
H71A H 0.144520 0.258426 0.250213 0.122 Uiso 1 1 calc R U . . .
H71B H 0.142825 0.163355 0.234948 0.122 Uiso 1 1 calc R U . . .
C36 C 0.5052(3) 0.4635(3) 0.8617(3) 0.0924(13) Uani 1 1 d . . . . .
H36 H 0.570552 0.494043 0.912609 0.111 Uiso 1 1 calc R U . . .
C19 C 0.4856(3) 0.6699(3) 0.6784(3) 0.0890(12) Uani 1 1 d D . . . .
C54 C 1.1663(4) 0.8533(3) 1.3257(3) 0.0942(13) Uani 1 1 d . . . . .
H54A H 1.122862 0.826090 1.261585 0.113 Uiso 1 1 calc R U . . .
H54B H 1.239284 0.896296 1.339987 0.113 Uiso 1 1 calc R U . . .
C51 C 1.1665(4) 0.5523(3) 1.3531(3) 0.1003(14) Uani 1 1 d . . . . .
H51A H 1.239706 0.581379 1.368401 0.120 Uiso 1 1 calc R U . . .
H51B H 1.122610 0.516041 1.290070 0.120 Uiso 1 1 calc R U . . .
C20 C 0.5313(4) 0.4118(3) 0.6044(3) 0.0926(12) Uani 1 1 d D . . . .
F12 F 0.6136(8) 0.3795(9) 0.8291(10) 0.121(4) Uani 0.46(2) 1 d D . P C 1
C42 C 0.9312(4) 0.5723(4) 1.0956(3) 0.1168(17) Uani 1 1 d . . . . .
H42A H 0.965152 0.620751 1.071071 0.140 Uiso 1 1 calc R U . . .
H42B H 0.935763 0.518129 1.079566 0.140 Uiso 1 1 calc R U . . .
C64 C -0.1736(5) -0.2469(4) 0.1773(4) 0.1164(17) Uani 1 1 d . . . . .
H64A H -0.229934 -0.284262 0.117291 0.175 Uiso 1 1 calc R U . . .
H64B H -0.177376 -0.289053 0.212746 0.175 Uiso 1 1 calc R U . . .
H64C H -0.107109 -0.216694 0.178029 0.175 Uiso 1 1 calc R U . . .
C46 C 1.3705(4) 0.8041(4) 1.4391(4) 0.1177(18) Uani 1 1 d . . . . .
H46A H 1.366312 0.756059 1.468851 0.141 Uiso 1 1 calc R U . . .
H46B H 1.364177 0.849831 1.470258 0.141 Uiso 1 1 calc R U . . .
C39 C 0.4887(4) 0.5940(4) 0.9072(3) 0.1020(14) Uani 1 1 d D . . . .
C1 C 1.2499(4) 0.7207(4) 1.0866(3) 0.1116(17) Uani 1 1 d . . . . .
H1A H 1.250375 0.667296 1.067293 0.134 Uiso 1 1 calc R U . . .
C2 C 1.3315(4) 0.8010(4) 1.1548(4) 0.1130(17) Uani 1 1 d . . . . .
H2A H 1.397420 0.812924 1.190815 0.136 Uiso 1 1 calc R U . . .
F10 F 0.5447(18) 0.3137(16) 0.8993(9) 0.160(6) Uani 0.46(2) 1 d D . P C 1
C55 C 1.1331(5) 0.9106(4) 1.3639(3) 0.1146(17) Uani 1 1 d . . . . .
H55A H 1.061492 0.865630 1.352175 0.137 Uiso 1 1 calc R U . . .
H55B H 1.178358 0.938306 1.427792 0.137 Uiso 1 1 calc R U . . .
C50 C 1.1374(6) 0.4846(4) 1.4064(4) 0.128(2) Uani 1 1 d . . . . .
H50A H 1.183229 0.522093 1.469161 0.154 Uiso 1 1 calc R U . . .
H50B H 1.065652 0.459919 1.393160 0.154 Uiso 1 1 calc R U . . .
F8 F 0.4287(10) 0.5828(10) 0.9415(10) 0.145(6) Uani 0.47(3) 1 d D . P D 1
C57 C -0.1792(5) 0.3517(4) 0.1789(4) 0.128(2) Uani 1 1 d . . . . .
H57A H -0.244263 0.322485 0.124336 0.192 Uiso 1 1 calc R U . . .
H57B H -0.121069 0.382674 0.167276 0.192 Uiso 1 1 calc R U . . .
H57C H -0.173097 0.399207 0.219874 0.192 Uiso 1 1 calc R U . . .
F7 F 0.4960(15) 0.6603(7) 0.8718(7) 0.132(6) Uani 0.47(3) 1 d D . P D 1
C66 C -0.4206(4) -0.0777(5) -0.0630(3) 0.128(2) Uani 1 1 d . . . . .
H66A H -0.402044 -0.020684 -0.081838 0.153 Uiso 1 1 calc R U . . .
H66B H -0.406435 -0.117315 -0.092279 0.153 Uiso 1 1 calc R U . . .
C41 C 0.8186(5) 0.5376(4) 1.0551(4) 0.142(2) Uani 1 1 d . . . . .
H41A H 0.786131 0.512926 0.991625 0.213 Uiso 1 1 calc R U . . .
H41B H 0.813248 0.590595 1.071257 0.213 Uiso 1 1 calc R U . . .
H41C H 0.783287 0.486703 1.076171 0.213 Uiso 1 1 calc R U . . .
C72 C 0.2260(4) 0.2443(4) 0.3660(4) 0.131(2) Uani 1 1 d . . . . .
H72A H 0.292391 0.281675 0.366932 0.197 Uiso 1 1 calc R U . . .
H72B H 0.221123 0.191304 0.387321 0.197 Uiso 1 1 calc R U . . .
H72C H 0.220877 0.285191 0.403358 0.197 Uiso 1 1 calc R U . . .
C40 C 0.5180(4) 0.3281(4) 0.8230(3) 0.1095(15) Uani 1 1 d D . . . .
C47 C 1.4774(5) 0.8585(5) 1.4378(5) 0.160(3) Uani 1 1 d . . . . .
H47A H 1.477613 0.812890 1.399738 0.193 Uiso 1 1 calc R U . . .
H47B H 1.482004 0.909436 1.412091 0.193 Uiso 1 1 calc R U . . .
F9 F 0.5814(11) 0.6304(12) 0.9763(11) 0.183(10) Uani 0.47(3) 1 d D . P D 1
C49 C 1.1449(7) 0.4055(5) 1.3903(5) 0.166(3) Uani 1 1 d . . . . .
H49A H 1.090379 0.360957 1.331604 0.249 Uiso 1 1 calc R U . . .
H49B H 1.136972 0.372947 1.433054 0.249 Uiso 1 1 calc R U . . .
H49C H 1.212640 0.428328 1.395292 0.249 Uiso 1 1 calc R U . . .
C56 C 1.1376(5) 0.9882(5) 1.3287(4) 0.133(2) Uani 1 1 d . . . . .
H56A H 1.092456 0.961628 1.265466 0.199 Uiso 1 1 calc R U . . .
H56B H 1.208827 1.034868 1.342246 0.199 Uiso 1 1 calc R U . . .
H56C H 1.114576 1.019537 1.355080 0.199 Uiso 1 1 calc R U . . .
C65 C -0.5324(5) -0.1329(6) -0.0914(4) 0.185(4) Uani 1 1 d . . . . .
H65A H -0.571920 -0.159656 -0.155078 0.278 Uiso 1 1 calc R U . . .
H65B H -0.549419 -0.090775 -0.071578 0.278 Uiso 1 1 calc R U . . .
H65C H -0.549816 -0.184709 -0.066528 0.278 Uiso 1 1 calc R U . . .
C48 C 1.5628(7) 0.8983(7) 1.5182(7) 0.240(5) Uani 1 1 d . . . . .
H48A H 1.624919 0.941066 1.514332 0.359 Uiso 1 1 calc R U . . .
H48B H 1.567560 0.847732 1.538456 0.359 Uiso 1 1 calc R U . . .
H48C H 1.557202 0.934565 1.559280 0.359 Uiso 1 1 calc R U . . .
F6A F 0.5885(13) 0.3758(13) 0.6312(15) 0.141(6) Uani 0.46(3) 1 d D . P B 2
F4A F 0.4361(10) 0.3400(14) 0.5837(13) 0.124(5) Uani 0.46(3) 1 d D . P B 2
F5A F 0.520(3) 0.4149(13) 0.5257(10) 0.156(7) Uani 0.46(3) 1 d D . P B 2
F1A F 0.4915(17) 0.7148(18) 0.7455(6) 0.159(6) Uani 0.58(3) 1 d D . P A 2
F2A F 0.5171(13) 0.7302(13) 0.6378(13) 0.146(5) Uani 0.58(3) 1 d D . P A 2
F3A F 0.3860(7) 0.6059(8) 0.6229(14) 0.166(6) Uani 0.58(3) 1 d D . P A 2
F11A F 0.5035(17) 0.2766(17) 0.7540(8) 0.221(8) Uani 0.54(2) 1 d D . P C 2
F10A F 0.4802(18) 0.2655(16) 0.8623(16) 0.203(7) Uani 0.54(2) 1 d D . P C 2
F12A F 0.6156(9) 0.3849(11) 0.8754(18) 0.260(10) Uani 0.54(2) 1 d D . P C 2
F7A F 0.5821(11) 0.6678(9) 0.9283(10) 0.186(8) Uani 0.53(3) 1 d D . P D 2
F8A F 0.4292(15) 0.6319(12) 0.8811(9) 0.187(9) Uani 0.53(3) 1 d D . P D 2
F9A F 0.495(2) 0.5904(10) 0.9824(9) 0.182(8) Uani 0.53(3) 1 d D . P D 2
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
O O 0.0492 0.0322 '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
C29 N5 H5 115.9 . . ?
C29 N5 C27 128.1(3) . . ?
C27 N5 H5 115.9 . . ?
C9 N2 H2 115.9 . . ?
C9 N2 C7 128.3(3) . . ?
C7 N2 H2 115.9 . . ?
C13 N3 H3 115.5 . . ?
C12 N3 H3 115.5 . . ?
C12 N3 C13 129.1(3) . . ?
C61 N8 C68 111.0(3) . . ?
C61 N8 C60 107.5(2) . . ?
C61 N8 C69 110.8(3) . . ?
C60 N8 C68 110.4(3) . . ?
C69 N8 C68 107.0(3) . . ?
C69 N8 C60 110.1(3) . . ?
C52 N7 C44 111.2(3) . . ?
C53 N7 C52 105.3(3) . . ?
C53 N7 C44 110.7(3) . . ?
C45 N7 C52 112.1(3) . . ?
C45 N7 C53 111.8(3) . . ?
C45 N7 C44 105.8(3) . . ?
C32 N6 H6 115.9 . . ?
C32 N6 C33 128.1(3) . . ?
C33 N6 H6 115.9 . . ?
C28 N4 H4 125.8 . . ?
C21 N4 H4 125.8 . . ?
C21 N4 C28 108.4(3) . . ?
N2 C9 C12 129.1(3) . . ?
N2 C9 C10 139.9(3) . . ?
C12 C9 C10 91.1(3) . . ?
C18 C13 N3 116.9(3) . . ?
C14 C13 N3 123.2(3) . . ?
C14 C13 C18 119.8(3) . . ?
N3 C12 C9 129.3(3) . . ?
N3 C12 C11 138.5(3) . . ?
C9 C12 C11 92.2(3) . . ?
C8 N1 H1 126.1 . . ?
C8 N1 C1 107.8(4) . . ?
C1 N1 H1 126.1 . . ?
N5 C29 C32 129.7(3) . . ?
N5 C29 C30 138.1(3) . . ?
C32 C29 C30 92.1(3) . . ?
N8 C61 H61A 108.7 . . ?
N8 C61 H61B 108.7 . . ?
H61A C61 H61B 107.6 . . ?
C62 C61 N8 114.2(3) . . ?
C62 C61 H61A 108.7 . . ?
C62 C61 H61B 108.7 . . ?
O1 C10 C9 137.4(3) . . ?
O1 C10 C11 133.6(3) . . ?
C9 C10 C11 89.0(3) . . ?
C28 C27 N5 118.8(3) . . ?
C26 C27 N5 123.1(3) . . ?
C26 C27 C28 118.1(3) . . ?
C13 C18 H18 120.0 . . ?
C17 C18 C13 120.1(3) . . ?
C17 C18 H18 120.0 . . ?
C61 C62 H62A 109.2 . . ?
C61 C62 H62B 109.2 . . ?
H62A C62 H62B 107.9 . . ?
C63 C62 C61 112.1(3) . . ?
C63 C62 H62A 109.2 . . ?
C63 C62 H62B 109.2 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.3(3) . . ?
C15 C14 H14 119.8 . . ?
N6 C32 C29 128.2(3) . . ?
N6 C32 C31 139.6(3) . . ?
C29 C32 C31 92.2(3) . . ?
N4 C28 C27 130.1(3) . . ?
N4 C28 C23 107.9(3) . . ?
C27 C28 C23 122.0(3) . . ?
O3 C30 C29 137.2(3) . . ?
O3 C30 C31 135.1(3) . . ?
C29 C30 C31 87.7(3) . . ?
N6 C33 C34 117.4(3) . . ?
C38 C33 N6 122.8(3) . . ?
C38 C33 C34 119.7(3) . . ?
N7 C52 H52A 108.1 . . ?
N7 C52 H52B 108.1 . . ?
H52A C52 H52B 107.3 . . ?
C51 C52 N7 116.8(3) . . ?
C51 C52 H52A 108.1 . . ?
C51 C52 H52B 108.1 . . ?
C6 C7 N2 124.4(3) . . ?
C6 C7 C8 117.2(3) . . ?
C8 C7 N2 118.4(3) . . ?
C27 C26 H26 119.9 . . ?
C27 C26 C25 120.1(3) . . ?
C25 C26 H26 119.9 . . ?
C33 C38 H38 119.9 . . ?
C37 C38 C33 120.1(4) . . ?
C37 C38 H38 119.9 . . ?
N7 C53 H53A 108.2 . . ?
N7 C53 H53B 108.2 . . ?
H53A C53 H53B 107.3 . . ?
C54 C53 N7 116.4(3) . . ?
C54 C53 H53A 108.2 . . ?
C54 C53 H53B 108.2 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0(4) . . ?
C35 C34 H34 120.0 . . ?
N8 C68 H68A 108.5 . . ?
N8 C68 H68B 108.5 . . ?
H68A C68 H68B 107.5 . . ?
C67 C68 N8 115.0(3) . . ?
C67 C68 H68A 108.5 . . ?
C67 C68 H68B 108.5 . . ?
N7 C44 H44A 108.3 . . ?
N7 C44 H44B 108.3 . . ?
H44A C44 H44B 107.4 . . ?
C43 C44 N7 116.0(3) . . ?
C43 C44 H44A 108.3 . . ?
C43 C44 H44B 108.3 . . ?
C18 C17 C16 120.1(3) . . ?
C18 C17 C20 120.3(4) . . ?
C16 C17 C20 119.6(4) . . ?
N8 C60 H60A 108.3 . . ?
N8 C60 H60B 108.3 . . ?
H60A C60 H60B 107.4 . . ?
C59 C60 N8 115.8(3) . . ?
C59 C60 H60A 108.3 . . ?
C59 C60 H60B 108.3 . . ?
C14 C15 C16 120.1(3) . . ?
C14 C15 C19 120.6(4) . . ?
C16 C15 C19 119.3(3) . . ?
O4 C31 C32 137.7(3) . . ?
O4 C31 C30 134.3(3) . . ?
C32 C31 C30 88.0(3) . . ?
N8 C69 H69A 108.4 . . ?
N8 C69 H69B 108.4 . . ?
H69A C69 H69B 107.4 . . ?
C70 C69 N8 115.6(3) . . ?
C70 C69 H69A 108.4 . . ?
C70 C69 H69B 108.4 . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C25 C24 C23 119.2(4) . . ?
C28 C23 C22 106.2(3) . . ?
C24 C23 C28 118.6(3) . . ?
C24 C23 C22 135.2(4) . . ?
C7 C6 H6A 119.6 . . ?
C7 C6 C5 120.8(4) . . ?
C5 C6 H6A 119.6 . . ?
N1 C8 C7 130.0(4) . . ?
N1 C8 C3 108.3(3) . . ?
C7 C8 C3 121.7(4) . . ?
O2 C11 C12 137.7(3) . . ?
O2 C11 C10 134.6(3) . . ?
C12 C11 C10 87.7(3) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 C71 110.8(3) . . ?
H70A C70 H70B 108.1 . . ?
C71 C70 H70A 109.5 . . ?
C71 C70 H70B 109.5 . . ?
C26 C25 H25 119.0 . . ?
C24 C25 C26 121.9(4) . . ?
C24 C25 H25 119.0 . . ?
C17 C16 H16 120.2 . . ?
C15 C16 C17 119.6(3) . . ?
C15 C16 H16 120.2 . . ?
C60 C59 H59A 109.6 . . ?
C60 C59 H59B 109.6 . . ?
H59A C59 H59B 108.1 . . ?
C58 C59 C60 110.4(3) . . ?
C58 C59 H59A 109.6 . . ?
C58 C59 H59B 109.6 . . ?
C34 C35 C36 120.0(4) . . ?
C34 C35 C39 119.3(4) . . ?
C36 C35 C39 120.7(4) . . ?
C8 C3 C2 106.0(4) . . ?
C4 C3 C8 119.5(4) . . ?
C4 C3 C2 134.5(4) . . ?
C44 C43 H43A 109.7 . . ?
C44 C43 H43B 109.7 . . ?
C44 C43 C42 109.7(4) . . ?
H43A C43 H43B 108.2 . . ?
C42 C43 H43A 109.7 . . ?
C42 C43 H43B 109.7 . . ?
C62 C63 H63A 109.1 . . ?
C62 C63 H63B 109.1 . . ?
C62 C63 C64 112.3(4) . . ?
H63A C63 H63B 107.9 . . ?
C64 C63 H63A 109.1 . . ?
C64 C63 H63B 109.1 . . ?
N4 C21 H21 124.9 . . ?
C22 C21 N4 110.1(4) . . ?
C22 C21 H21 124.9 . . ?
C68 C67 H67A 109.2 . . ?
C68 C67 H67B 109.2 . . ?
H67A C67 H67B 107.9 . . ?
C66 C67 C68 112.0(4) . . ?
C66 C67 H67A 109.2 . . ?
C66 C67 H67B 109.2 . . ?
C38 C37 C36 120.1(4) . . ?
C38 C37 C40 119.6(4) . . ?
C36 C37 C40 120.2(4) . . ?
C3 C4 H4A 120.7 . . ?
C5 C4 C3 118.7(4) . . ?
C5 C4 H4A 120.7 . . ?
N7 C45 H45A 108.1 . . ?
N7 C45 H45B 108.1 . . ?
H45A C45 H45B 107.3 . . ?
C46 C45 N7 116.8(4) . . ?
C46 C45 H45A 108.1 . . ?
C46 C45 H45B 108.1 . . ?
C6 C5 H5A 118.9 . . ?
C4 C5 C6 122.1(4) . . ?
C4 C5 H5A 118.9 . . ?
C59 C58 H58A 109.0 . . ?
C59 C58 H58B 109.0 . . ?
C59 C58 C57 112.8(4) . . ?
H58A C58 H58B 107.8 . . ?
C57 C58 H58A 109.0 . . ?
C57 C58 H58B 109.0 . . ?
C23 C22 H22 126.3 . . ?
C21 C22 C23 107.4(4) . . ?
C21 C22 H22 126.3 . . ?
C70 C71 H71A 109.2 . . ?
C70 C71 H71B 109.2 . . ?
C70 C71 C72 112.2(4) . . ?
H71A C71 H71B 107.9 . . ?
C72 C71 H71A 109.2 . . ?
C72 C71 H71B 109.2 . . ?
C35 C36 C37 120.1(4) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
F3 C19 F2 100.7(10) . . ?
F3 C19 C15 116.4(9) . . ?
F2 C19 C15 115.2(7) . . ?
F1 C19 F3 104.1(9) . . ?
F1 C19 F2 102.2(8) . . ?
F1 C19 C15 116.0(7) . . ?
F1A C19 C15 113.1(6) . . ?
F1A C19 F2A 108.1(10) . . ?
F1A C19 F3A 107.2(8) . . ?
F2A C19 C15 110.3(8) . . ?
F2A C19 F3A 104.6(8) . . ?
F3A C19 C15 113.1(6) . . ?
C53 C54 H54A 109.9 . . ?
C53 C54 H54B 109.9 . . ?
C53 C54 C55 109.1(4) . . ?
H54A C54 H54B 108.3 . . ?
C55 C54 H54A 109.9 . . ?
C55 C54 H54B 109.9 . . ?
C52 C51 H51A 110.1 . . ?
C52 C51 H51B 110.1 . . ?
C52 C51 C50 108.1(4) . . ?
H51A C51 H51B 108.4 . . ?
C50 C51 H51A 110.1 . . ?
C50 C51 H51B 110.1 . . ?
F6 C20 C17 112.0(8) . . ?
F6 C20 F5 105.8(10) . . ?
F4 C20 F6 106.1(11) . . ?
F4 C20 C17 115.4(10) . . ?
F4 C20 F5 106.1(9) . . ?
F5 C20 C17 110.7(8) . . ?
F6A C20 C17 115.9(9) . . ?
F4A C20 C17 113.6(10) . . ?
F4A C20 F6A 104.1(11) . . ?
F4A C20 F5A 101.3(10) . . ?
F5A C20 C17 115.6(9) . . ?
F5A C20 F6A 104.7(11) . . ?
C43 C42 H42A 108.9 . . ?
C43 C42 H42B 108.9 . . ?
H42A C42 H42B 107.7 . . ?
C41 C42 C43 113.4(5) . . ?
C41 C42 H42A 108.9 . . ?
C41 C42 H42B 108.9 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C45 C46 H46A 110.4 . . ?
C45 C46 H46B 110.4 . . ?
C45 C46 C47 106.7(5) . . ?
H46A C46 H46B 108.6 . . ?
C47 C46 H46A 110.4 . . ?
C47 C46 H46B 110.4 . . ?
F8 C39 C35 112.5(7) . . ?
F8 C39 F9 103.9(9) . . ?
F7 C39 C35 112.3(6) . . ?
F7 C39 F8 106.3(8) . . ?
F7 C39 F9 107.2(9) . . ?
F9 C39 C35 113.9(7) . . ?
F7A C39 C35 116.6(7) . . ?
F7A C39 F8A 102.1(9) . . ?
F8A C39 C35 115.3(6) . . ?
F9A C39 C35 116.6(7) . . ?
F9A C39 F7A 103.0(8) . . ?
F9A C39 F8A 100.9(9) . . ?
N1 C1 H1A 124.8 . . ?
C2 C1 N1 110.4(4) . . ?
C2 C1 H1A 124.8 . . ?
C3 C2 H2A 126.2 . . ?
C1 C2 C3 107.5(4) . . ?
C1 C2 H2A 126.2 . . ?
C54 C55 H55A 108.6 . . ?
C54 C55 H55B 108.6 . . ?
H55A C55 H55B 107.6 . . ?
C56 C55 C54 114.7(4) . . ?
C56 C55 H55A 108.6 . . ?
C56 C55 H55B 108.6 . . ?
C51 C50 H50A 108.6 . . ?
C51 C50 H50B 108.6 . . ?
H50A C50 H50B 107.6 . . ?
C49 C50 C51 114.7(5) . . ?
C49 C50 H50A 108.6 . . ?
C49 C50 H50B 108.6 . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C67 C66 H66A 108.8 . . ?
C67 C66 H66B 108.8 . . ?
H66A C66 H66B 107.7 . . ?
C65 C66 C67 113.7(5) . . ?
C65 C66 H66A 108.8 . . ?
C65 C66 H66B 108.8 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
F11 C40 C37 117.1(6) . . ?
F11 C40 F12 101.4(9) . . ?
F11 C40 F10 104.9(10) . . ?
F12 C40 C37 113.0(7) . . ?
F10 C40 C37 118.6(9) . . ?
F10 C40 F12 99.1(9) . . ?
F11A C40 C37 113.3(8) . . ?
F11A C40 F10A 104.7(11) . . ?
F10A C40 C37 109.5(9) . . ?
F12A C40 C37 113.7(9) . . ?
F12A C40 F11A 108.7(12) . . ?
F12A C40 F10A 106.2(10) . . ?
C46 C47 H47A 108.7 . . ?
C46 C47 H47B 108.7 . . ?
H47A C47 H47B 107.6 . . ?
C48 C47 C46 114.0(8) . . ?
C48 C47 H47A 108.7 . . ?
C48 C47 H47B 108.7 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C66 C65 H65A 109.5 . . ?
C66 C65 H65B 109.5 . . ?
C66 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
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
O3 C30 1.213(4) . ?
O1 C10 1.229(4) . ?
N5 H5 0.8700 . ?
N5 C29 1.338(4) . ?
N5 C27 1.413(4) . ?
O4 C31 1.212(4) . ?
N2 H2 0.8700 . ?
N2 C9 1.339(4) . ?
N2 C7 1.411(4) . ?
N3 H3 0.8700 . ?
N3 C13 1.397(4) . ?
N3 C12 1.350(4) . ?
N8 C61 1.516(4) . ?
N8 C68 1.523(4) . ?
N8 C60 1.521(4) . ?
N8 C69 1.518(4) . ?
O2 C11 1.217(4) . ?
N7 C52 1.521(5) . ?
N7 C53 1.517(5) . ?
N7 C44 1.523(5) . ?
N7 C45 1.514(5) . ?
N6 H6 0.8700 . ?
N6 C32 1.348(4) . ?
N6 C33 1.399(4) . ?
N4 H4 0.8700 . ?
N4 C28 1.379(4) . ?
N4 C21 1.369(5) . ?
C9 C12 1.401(5) . ?
C9 C10 1.470(5) . ?
C13 C18 1.388(5) . ?
C13 C14 1.385(5) . ?
C12 C11 1.472(5) . ?
N1 H1 0.8700 . ?
N1 C8 1.369(5) . ?
N1 C1 1.375(5) . ?
C29 C32 1.395(5) . ?
C29 C30 1.483(5) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 C62 1.511(5) . ?
C10 C11 1.486(5) . ?
C27 C28 1.395(5) . ?
C27 C26 1.374(5) . ?
C18 H18 0.9400 . ?
C18 C17 1.383(5) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 C63 1.505(5) . ?
C14 H14 0.9400 . ?
C14 C15 1.379(5) . ?
C32 C31 1.479(5) . ?
F3 C19 1.316(11) . ?
C28 C23 1.401(5) . ?
C30 C31 1.507(5) . ?
C33 C38 1.386(5) . ?
C33 C34 1.400(5) . ?
F6 C20 1.306(10) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 C51 1.504(6) . ?
C7 C6 1.381(5) . ?
C7 C8 1.400(5) . ?
C26 H26 0.9400 . ?
C26 C25 1.399(5) . ?
C38 H38 0.9400 . ?
C38 C37 1.378(5) . ?
F4 C20 1.295(10) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 C54 1.503(6) . ?
C34 H34 0.9400 . ?
C34 C35 1.382(5) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 C67 1.500(5) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 C43 1.509(6) . ?
C17 C16 1.392(5) . ?
C17 C20 1.462(5) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 C59 1.517(5) . ?
F2 C19 1.352(10) . ?
C15 C16 1.390(5) . ?
C15 C19 1.461(5) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 C70 1.512(5) . ?
C24 H24 0.9400 . ?
C24 C23 1.398(6) . ?
C24 C25 1.365(6) . ?
C23 C22 1.434(5) . ?
C6 H6A 0.9400 . ?
C6 C5 1.402(5) . ?
C8 C3 1.413(5) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 C71 1.513(6) . ?
C25 H25 0.9400 . ?
C16 H16 0.9400 . ?
F1 C19 1.314(9) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 C58 1.508(5) . ?
C35 C36 1.383(6) . ?
C35 C39 1.441(6) . ?
F5 C20 1.311(10) . ?
C3 C4 1.389(6) . ?
C3 C2 1.423(6) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 C42 1.522(6) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 C64 1.517(6) . ?
C21 H21 0.9400 . ?
C21 C22 1.346(6) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 C66 1.491(6) . ?
C37 C36 1.396(6) . ?
C37 C40 1.439(6) . ?
C4 H4A 0.9400 . ?
C4 C5 1.361(6) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 C46 1.502(6) . ?
C5 H5A 0.9400 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 C57 1.517(6) . ?
F11 C40 1.310(9) . ?
C22 H22 0.9400 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 C72 1.519(7) . ?
C36 H36 0.9400 . ?
C19 F1A 1.288(8) . ?
C19 F2A 1.298(10) . ?
C19 F3A 1.315(9) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 C55 1.549(6) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 C50 1.540(7) . ?
C20 F6A 1.327(11) . ?
C20 F4A 1.323(10) . ?
C20 F5A 1.324(10) . ?
F12 C40 1.357(10) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 C41 1.497(8) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 H64C 0.9700 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 C47 1.580(9) . ?
C39 F8 1.309(9) . ?
C39 F7 1.292(9) . ?
C39 F9 1.326(8) . ?
C39 F7A 1.314(9) . ?
C39 F8A 1.386(10) . ?
C39 F9A 1.285(9) . ?
C1 H1A 0.9400 . ?
C1 C2 1.345(7) . ?
C2 H2A 0.9400 . ?
F10 C40 1.314(10) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 C56 1.463(7) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 C49 1.412(8) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 H57C 0.9700 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 C65 1.463(8) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 H41C 0.9700 . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C72 H72C 0.9700 . ?
C40 F11A 1.293(10) . ?
C40 F10A 1.333(11) . ?
C40 F12A 1.272(10) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 C48 1.355(10) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 H49C 0.9700 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 H56C 0.9700 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 H65C 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 H48C 0.9700 . ?
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
O3 C30 C31 O4 -2.1(7) . . . . ?
O3 C30 C31 C32 176.8(4) . . . . ?
O1 C10 C11 O2 0.0(8) . . . . ?
O1 C10 C11 C12 -179.1(4) . . . . ?
N5 C29 C32 N6 -0.1(6) . . . . ?
N5 C29 C32 C31 -178.8(4) . . . . ?
N5 C29 C30 O3 0.4(8) . . . . ?
N5 C29 C30 C31 178.4(4) . . . . ?
N5 C27 C28 N4 2.5(6) . . . . ?
N5 C27 C28 C23 -178.0(3) . . . . ?
N5 C27 C26 C25 179.2(3) . . . . ?
N2 C9 C12 N3 1.6(6) . . . . ?
N2 C9 C12 C11 -179.2(4) . . . . ?
N2 C9 C10 O1 -1.2(8) . . . . ?
N2 C9 C10 C11 179.2(4) . . . . ?
N2 C7 C6 C5 178.1(4) . . . . ?
N2 C7 C8 N1 1.1(6) . . . . ?
N2 C7 C8 C3 -178.1(3) . . . . ?
N3 C13 C18 C17 -179.0(3) . . . . ?
N3 C13 C14 C15 178.6(3) . . . . ?
N3 C12 C11 O2 -0.6(8) . . . . ?
N3 C12 C11 C10 178.5(4) . . . . ?
N8 C61 C62 C63 175.1(3) . . . . ?
N8 C68 C67 C66 174.9(4) . . . . ?
N8 C60 C59 C58 -172.0(3) . . . . ?
N8 C69 C70 C71 -176.3(3) . . . . ?
N7 C52 C51 C50 -180.0(4) . . . . ?
N7 C53 C54 C55 175.1(4) . . . . ?
N7 C44 C43 C42 -179.5(4) . . . . ?
N7 C45 C46 C47 -175.6(4) . . . . ?
N6 C32 C31 O4 1.7(8) . . . . ?
N6 C32 C31 C30 -177.1(5) . . . . ?
N6 C33 C38 C37 -177.4(4) . . . . ?
N6 C33 C34 C35 177.7(3) . . . . ?
N4 C28 C23 C24 178.7(3) . . . . ?
N4 C28 C23 C22 -0.6(4) . . . . ?
N4 C21 C22 C23 0.1(5) . . . . ?
C9 N2 C7 C6 -6.5(6) . . . . ?
C9 N2 C7 C8 172.6(3) . . . . ?
C9 C12 C11 O2 -179.6(5) . . . . ?
C9 C12 C11 C10 -0.5(3) . . . . ?
C9 C10 C11 O2 179.6(5) . . . . ?
C9 C10 C11 C12 0.5(3) . . . . ?
C13 N3 C12 C9 -168.0(3) . . . . ?
C13 N3 C12 C11 13.3(7) . . . . ?
C13 C18 C17 C16 0.5(6) . . . . ?
C13 C18 C17 C20 177.3(4) . . . . ?
C13 C14 C15 C16 0.0(6) . . . . ?
C13 C14 C15 C19 -177.7(4) . . . . ?
C12 N3 C13 C18 175.3(3) . . . . ?
C12 N3 C13 C14 -2.6(6) . . . . ?
C12 C9 C10 O1 179.1(5) . . . . ?
C12 C9 C10 C11 -0.5(3) . . . . ?
N1 C8 C3 C4 -178.9(4) . . . . ?
N1 C8 C3 C2 0.1(5) . . . . ?
N1 C1 C2 C3 -0.3(7) . . . . ?
C29 N5 C27 C28 -167.0(3) . . . . ?
C29 N5 C27 C26 15.5(5) . . . . ?
C29 C32 C31 O4 -179.8(5) . . . . ?
C29 C32 C31 C30 1.3(3) . . . . ?
C29 C30 C31 O4 179.8(5) . . . . ?
C29 C30 C31 C32 -1.3(3) . . . . ?
C61 N8 C68 C67 56.6(4) . . . . ?
C61 N8 C60 C59 -173.7(3) . . . . ?
C61 N8 C69 C70 -52.3(4) . . . . ?
C61 C62 C63 C64 178.9(4) . . . . ?
C10 C9 C12 N3 -178.6(4) . . . . ?
C10 C9 C12 C11 0.5(3) . . . . ?
C27 N5 C29 C32 -168.6(3) . . . . ?
C27 N5 C29 C30 15.2(6) . . . . ?
C27 C28 C23 C24 -0.9(6) . . . . ?
C27 C28 C23 C22 179.8(3) . . . . ?
C27 C26 C25 C24 -1.7(6) . . . . ?
C18 C13 C14 C15 0.7(5) . . . . ?
C18 C17 C16 C15 0.3(6) . . . . ?
C18 C17 C20 F6 38.8(13) . . . . ?
C18 C17 C20 F4 160.3(15) . . . . ?
C18 C17 C20 F5 -79.1(11) . . . . ?
C18 C17 C20 F6A 8.2(14) . . . . ?
C18 C17 C20 F4A 128.8(12) . . . . ?
C18 C17 C20 F5A -114.7(17) . . . . ?
C14 C13 C18 C17 -1.0(5) . . . . ?
C14 C15 C16 C17 -0.5(6) . . . . ?
C14 C15 C19 F3 115.0(14) . . . . ?
C14 C15 C19 F2 -2.6(11) . . . . ?
C14 C15 C19 F1 -122.0(11) . . . . ?
C14 C15 C19 F1A -38.0(14) . . . . ?
C14 C15 C19 F2A 83.2(11) . . . . ?
C14 C15 C19 F3A -160.1(13) . . . . ?
C32 N6 C33 C38 5.4(6) . . . . ?
C32 N6 C33 C34 -171.9(4) . . . . ?
C32 C29 C30 O3 -176.7(4) . . . . ?
C32 C29 C30 C31 1.3(3) . . . . ?
C28 N4 C21 C22 -0.5(4) . . . . ?
C28 C27 C26 C25 1.7(5) . . . . ?
C28 C23 C22 C21 0.3(5) . . . . ?
C30 C29 C32 N6 177.4(4) . . . . ?
C30 C29 C32 C31 -1.4(3) . . . . ?
C33 N6 C32 C29 168.9(3) . . . . ?
C33 N6 C32 C31 -13.1(7) . . . . ?
C33 C38 C37 C36 -0.3(6) . . . . ?
C33 C38 C37 C40 175.5(4) . . . . ?
C33 C34 C35 C36 0.1(6) . . . . ?
C33 C34 C35 C39 -177.8(4) . . . . ?
C52 N7 C53 C54 -176.9(4) . . . . ?
C52 N7 C44 C43 67.2(4) . . . . ?
C52 N7 C45 C46 -55.8(5) . . . . ?
C52 C51 C50 C49 177.5(6) . . . . ?
C7 N2 C9 C12 -178.9(3) . . . . ?
C7 N2 C9 C10 1.4(7) . . . . ?
C7 C6 C5 C4 -0.6(7) . . . . ?
C7 C8 C3 C4 0.5(6) . . . . ?
C7 C8 C3 C2 179.5(4) . . . . ?
C26 C27 C28 N4 -179.9(3) . . . . ?
C26 C27 C28 C23 -0.4(5) . . . . ?
C38 C33 C34 C35 0.3(6) . . . . ?
C38 C37 C36 C35 0.6(7) . . . . ?
C38 C37 C40 F11 3.3(12) . . . . ?
C38 C37 C40 F12 120.6(9) . . . . ?
C38 C37 C40 F10 -124.1(13) . . . . ?
C38 C37 C40 F11A 33.9(15) . . . . ?
C38 C37 C40 F10A -82.6(14) . . . . ?
C38 C37 C40 F12A 158.8(18) . . . . ?
C53 N7 C52 C51 -178.4(4) . . . . ?
C53 N7 C44 C43 -49.5(5) . . . . ?
C53 N7 C45 C46 62.2(5) . . . . ?
C53 C54 C55 C56 -177.6(5) . . . . ?
C34 C33 C38 C37 -0.2(6) . . . . ?
C34 C35 C36 C37 -0.5(7) . . . . ?
C34 C35 C39 F8 62.7(12) . . . . ?
C34 C35 C39 F7 -57.3(11) . . . . ?
C34 C35 C39 F9 -179.4(15) . . . . ?
C34 C35 C39 F7A -125.5(13) . . . . ?
C34 C35 C39 F8A -5.7(15) . . . . ?
C34 C35 C39 F9A 112.4(15) . . . . ?
C68 N8 C61 C62 58.7(4) . . . . ?
C68 N8 C60 C59 -52.4(4) . . . . ?
C68 N8 C69 C70 -173.5(3) . . . . ?
C68 C67 C66 C65 -177.8(6) . . . . ?
C44 N7 C52 C51 61.6(5) . . . . ?
C44 N7 C53 C54 -56.5(5) . . . . ?
C44 N7 C45 C46 -177.2(4) . . . . ?
C44 C43 C42 C41 -173.8(4) . . . . ?
C60 N8 C61 C62 179.6(3) . . . . ?
C60 N8 C68 C67 -62.6(4) . . . . ?
C60 N8 C69 C70 66.5(4) . . . . ?
C60 C59 C58 C57 -177.0(4) . . . . ?
C69 N8 C61 C62 -60.0(4) . . . . ?
C69 N8 C68 C67 177.6(3) . . . . ?
C69 N8 C60 C59 65.5(4) . . . . ?
C69 C70 C71 C72 -179.8(4) . . . . ?
C24 C23 C22 C21 -178.7(5) . . . . ?
C23 C24 C25 C26 0.4(7) . . . . ?
C6 C7 C8 N1 -179.8(4) . . . . ?
C6 C7 C8 C3 1.0(6) . . . . ?
C8 N1 C1 C2 0.4(6) . . . . ?
C8 C7 C6 C5 -1.0(6) . . . . ?
C8 C3 C4 C5 -2.0(7) . . . . ?
C8 C3 C2 C1 0.2(6) . . . . ?
C25 C24 C23 C28 0.9(6) . . . . ?
C25 C24 C23 C22 179.9(4) . . . . ?
C16 C17 C20 F6 -144.5(13) . . . . ?
C16 C17 C20 F4 -22.9(16) . . . . ?
C16 C17 C20 F5 97.7(11) . . . . ?
C16 C17 C20 F6A -175.0(13) . . . . ?
C16 C17 C20 F4A -54.4(12) . . . . ?
C16 C17 C20 F5A 62.0(18) . . . . ?
C16 C15 C19 F3 -62.7(14) . . . . ?
C16 C15 C19 F2 179.7(9) . . . . ?
C16 C15 C19 F1 60.3(12) . . . . ?
C16 C15 C19 F1A 144.3(14) . . . . ?
C16 C15 C19 F2A -94.5(11) . . . . ?
C16 C15 C19 F3A 22.2(14) . . . . ?
C3 C4 C5 C6 2.1(7) . . . . ?
C21 N4 C28 C27 -179.8(4) . . . . ?
C21 N4 C28 C23 0.6(4) . . . . ?
C4 C3 C2 C1 178.9(5) . . . . ?
C45 N7 C52 C51 -56.6(5) . . . . ?
C45 N7 C53 C54 61.2(5) . . . . ?
C45 N7 C44 C43 -170.8(3) . . . . ?
C45 C46 C47 C48 -173.9(7) . . . . ?
C36 C35 C39 F8 -115.2(11) . . . . ?
C36 C35 C39 F7 124.9(11) . . . . ?
C36 C35 C39 F9 2.7(16) . . . . ?
C36 C35 C39 F7A 56.7(14) . . . . ?
C36 C35 C39 F8A 176.5(14) . . . . ?
C36 C35 C39 F9A -65.4(15) . . . . ?
C36 C37 C40 F11 179.1(11) . . . . ?
C36 C37 C40 F12 -63.7(10) . . . . ?
C36 C37 C40 F10 51.6(14) . . . . ?
C36 C37 C40 F11A -150.3(14) . . . . ?
C36 C37 C40 F10A 93.1(14) . . . . ?
C36 C37 C40 F12A -25.5(19) . . . . ?
C19 C15 C16 C17 177.2(4) . . . . ?
C20 C17 C16 C15 -176.5(4) . . . . ?
C39 C35 C36 C37 177.3(4) . . . . ?
C1 N1 C8 C7 -179.6(4) . . . . ?
C1 N1 C8 C3 -0.3(5) . . . . ?
C2 C3 C4 C5 179.4(5) . . . . ?
C40 C37 C36 C35 -175.1(5) . . . . ?
