#------------------------------------------------------------------------------
#$Date: 2019-11-26 01:35:56 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242295 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/22/4132298.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_4132298
loop_
_publ_author_name
'Hashim, Mohamed I.'
'Le, Ha T. M.'
'Chen, Teng-Hao'
'Chen, Yu-Sheng'
'Daugulis, Olafs'
'Hsu, Chia-Wei'
'Jacobson, Allan J.'
'Kaveevivitchai, Watchareeya'
'Liang, Xiao'
'Makarenko, Tatyana'
'Miljanić, Ognjen Š'
'Popovs, Ilja'
'Tran, Hung Vu'
'Wang, Xiqu'
'Wu, Chia-Hua'
'Wu, Judy I.'
_publ_section_title
;
 Dissecting Porosity in Molecular Crystals: Influence of Geometry,
 Hydrogen Bonding, and [π···π] Stacking on the
 Solid-State Packing of Fluorinated Aromatics.
;
_journal_issue                   18
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6014
_journal_page_last               6026
_journal_paper_doi               10.1021/jacs.8b02869
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C51 H12 F24 N6'
_chemical_formula_weight         1164.67
_space_group_crystal_system      orthorhombic
_space_group_IT_number           66
_space_group_name_Hall           '-C 2 2c'
_space_group_name_H-M_alt        'C c c m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            32
_cell_length_a                   15.3843(10)
_cell_length_b                   93.285(7)
_cell_length_c                   53.370(4)
_cell_measurement_reflns_used    4721
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      43.96
_cell_measurement_theta_min      3.29
_cell_volume                     76593(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1896
_diffrn_reflns_av_unetI/netI     0.1346
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       91
_diffrn_reflns_limit_k_min       -93
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            101140
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        50.557
_diffrn_reflns_theta_max         50.557
_diffrn_reflns_theta_min         0.947
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_T_max  0.8634
_exptl_absorpt_correction_T_min  0.6562
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.808
_exptl_crystal_description       prism
_exptl_crystal_F_000             18432
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1624
_refine_ls_number_reflns         20264
_refine_ls_number_restraints     1757
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1842
_refine_ls_R_factor_gt           0.1248
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3158
_refine_ls_wR_factor_ref         0.3549
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10627
_reflns_number_total             20264
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b02869_si_014.cif
_cod_data_source_block           25cif_OM06_sq
_cod_original_cell_volume        76592(9)
_cod_database_code               4132298
_shelx_shelxl_version_number     2014/7
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z+1/2'
'x, -y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z-1/2'
'-x, y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, z-1/2'
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
C12 C 0.8243(7) 0.29631(10) 0.27352(16) 0.062(2) Uani 1 1 d D U .
C11 C 0.8255(6) 0.28140(10) 0.27116(15) 0.052(2) Uani 1 1 d D U .
C10 C 0.8665(6) 0.27437(9) 0.25267(16) 0.057(2) Uani 1 1 d D U .
C7 C 0.8728(5) 0.25857(9) 0.25132(15) 0.052(2) Uani 1 1 d D U .
C6 C 0.8949(6) 0.25008(10) 0.27067(16) 0.052(2) Uani 1 1 d . U .
C5 C 0.9029(6) 0.23590(10) 0.26904(16) 0.054(2) Uani 1 1 d . U .
C4 C 0.8822(5) 0.22807(9) 0.24760(15) 0.049(2) Uani 1 1 d D U .
C2 C 0.8830(6) 0.21214(10) 0.24581(17) 0.060(2) Uani 1 1 d D U .
C1 C 0.8986(6) 0.20257(10) 0.26586(18) 0.062(2) Uani 1 1 d . U .
H1 H 0.9122 0.2050 0.2827 0.074 Uiso 1 1 calc R U .
C3 C 0.8648(7) 0.20322(10) 0.22568(18) 0.067(3) Uani 1 1 d . U .
H3 H 0.8497 0.2066 0.2094 0.080 Uiso 1 1 calc R U .
C14 C 0.9020(6) 0.29753(10) 0.23653(17) 0.055(2) Uani 1 1 d . U .
C15 C 0.9081(6) 0.28322(10) 0.23513(16) 0.053(2) Uani 1 1 d . U .
C17 C 0.8772(6) 0.32820(10) 0.27804(16) 0.055(2) Uani 1 1 d . U .
H17 H 0.8902 0.3231 0.2930 0.066 Uiso 1 1 calc R U .
C19 C 0.8585(6) 0.35010(10) 0.25640(16) 0.057(2) Uani 1 1 d . U .
H19 H 0.8551 0.3603 0.2564 0.068 Uiso 1 1 calc R U .
C20 C 0.8411(5) 0.34286(10) 0.23431(16) 0.051(2) Uani 1 1 d . U .
C21 C 0.8353(6) 0.32810(10) 0.23504(17) 0.060(2) Uani 1 1 d . U .
H21 H 0.8172 0.3230 0.2205 0.072 Uiso 1 1 calc R U .
C22 C 0.8265(6) 0.35059(10) 0.20935(17) 0.060(2) Uani 1 1 d . U .
C23 C 0.7819(7) 0.36311(10) 0.20660(18) 0.065(2) Uani 1 1 d . U .
C24 C 0.7700(7) 0.36963(11) 0.18371(18) 0.069(3) Uani 1 1 d . U .
C25 C 0.8100(6) 0.36458(9) 0.16308(17) 0.055(2) Uani 1 1 d . U .
C26 C 0.8589(6) 0.35222(10) 0.16472(17) 0.056(2) Uani 1 1 d . U .
C27 C 0.8686(7) 0.34525(10) 0.18718(17) 0.061(2) Uani 1 1 d . U .
C28 C 0.8016(5) 0.37228(10) 0.13767(17) 0.052(2) Uani 1 1 d . U .
C29 C 0.8154(6) 0.38642(10) 0.13518(17) 0.060(2) Uani 1 1 d . U .
C31 C 0.7877(6) 0.38605(10) 0.08995(17) 0.059(2) Uani 1 1 d . U .
C32 C 0.7801(7) 0.37151(10) 0.09298(17) 0.063(2) Uani 1 1 d . U .
C33 C 0.7839(6) 0.36494(10) 0.11574(17) 0.058(2) Uani 1 1 d . U .
C34 C 0.7739(6) 0.39369(10) 0.06562(16) 0.054(2) Uani 1 1 d . U .
C35 C 0.7808(7) 0.40841(10) 0.06173(17) 0.069(3) Uani 1 1 d . U .
H35 H 0.7933 0.4155 0.0739 0.083 Uiso 1 1 calc R U .
C36 C 0.7543(8) 0.38761(11) 0.04240(18) 0.086(4) Uani 1 1 d . U .
H36 H 0.7480 0.3776 0.0394 0.103 Uiso 1 1 calc R U .
C37 C 0.8997(6) 0.35139(10) 0.30115(16) 0.055(2) Uani 1 1 d . U .
C38 C 0.9496(6) 0.36373(10) 0.30058(17) 0.063(2) Uani 1 1 d . U .
C39 C 0.9680(6) 0.37123(10) 0.32252(17) 0.057(2) Uani 1 1 d . U .
C40 C 0.9379(6) 0.36772(10) 0.34467(17) 0.056(2) Uani 1 1 d . U .
C41 C 0.8887(7) 0.35525(10) 0.34578(17) 0.065(3) Uani 1 1 d . U .
C42 C 0.8711(6) 0.34767(10) 0.32447(16) 0.054(2) Uani 1 1 d . U .
C43 C 0.9535(6) 0.37660(10) 0.36744(17) 0.055(2) Uani 1 1 d . U .
C44 C 0.9453(6) 0.39118(10) 0.36753(17) 0.058(2) Uani 1 1 d . U .
C45 C 0.9544(6) 0.39909(10) 0.38923(18) 0.062(2) Uani 1 1 d . U .
C46 C 0.9815(6) 0.39286(10) 0.41173(17) 0.055(2) Uani 1 1 d . U .
C47 C 0.9942(6) 0.37850(10) 0.41213(17) 0.058(2) Uani 1 1 d . U .
C48 C 0.9803(7) 0.36990(10) 0.38984(18) 0.065(3) Uani 1 1 d . U .
C49 C 0.9938(7) 0.40185(11) 0.43448(18) 0.067(2) Uani 1 1 d . U .
C50 C 1.0006(8) 0.41695(11) 0.43671(19) 0.090(4) Uani 1 1 d . U .
H50 H 0.9945 0.4237 0.4235 0.108 Uiso 1 1 calc R U .
C51 C 1.0063(7) 0.39697(11) 0.45908(17) 0.070(3) Uani 1 1 d . U .
H51 H 1.0052 0.3872 0.4643 0.084 Uiso 1 1 calc R U .
C52 C 0.3489(7) 0.36034(12) 0.21202(18) 0.072(3) Uani 1 1 d . U .
H52 H 0.3366 0.3701 0.2157 0.086 Uiso 1 1 calc R U .
C53 C 0.3499(6) 0.35379(11) 0.18859(18) 0.068(2) Uani 1 1 d . U .
C54 C 0.3675(7) 0.33907(11) 0.19303(19) 0.073(3) Uani 1 1 d . U .
H54 H 0.3699 0.3321 0.1802 0.088 Uiso 1 1 calc R U .
C55 C 0.3002(6) 0.37553(10) 0.16277(17) 0.058(2) Uani 1 1 d . U .
C56 C 0.2857(7) 0.38176(10) 0.14137(18) 0.062(2) Uani 1 1 d . U .
C57 C 0.3021(6) 0.37542(9) 0.11827(16) 0.053(2) Uani 1 1 d . U .
C58 C 0.3313(6) 0.36173(10) 0.11985(16) 0.056(2) Uani 1 1 d . U .
C59 C 0.3450(7) 0.35500(10) 0.14166(18) 0.068(3) Uani 1 1 d . U .
C60 C 0.3320(6) 0.36127(10) 0.16504(17) 0.060(2) Uani 1 1 d . U .
C61 C 0.2817(7) 0.38284(10) 0.09406(18) 0.066(2) Uani 1 1 d . U .
C62 C 0.2284(7) 0.37672(11) 0.07485(19) 0.069(3) Uani 1 1 d . U .
C63 C 0.2156(6) 0.38271(10) 0.05306(18) 0.059(2) Uani 1 1 d . U .
C64 C 0.2460(7) 0.39599(11) 0.04726(18) 0.066(2) Uani 1 1 d . U .
C65 C 0.2936(7) 0.40255(10) 0.06529(18) 0.062(2) Uani 1 1 d . U .
C66 C 0.3102(7) 0.39602(11) 0.08802(19) 0.066(2) Uani 1 1 d . U .
C67 C 0.2318(6) 0.40342(10) 0.02234(17) 0.061(2) Uani 1 1 d . U .
C68 C 0.2128(7) 0.41794(10) 0.02197(18) 0.068(3) Uani 1 1 d . U .
H68 H 0.2083 0.4229 0.0375 0.082 Uiso 1 1 calc R U .
C69 C 0.2410(9) 0.39653(15) 0.0000 0.064(4) Uani 1 2 d S TU P
H69 H 0.2542 0.3866 0.0000 0.077 Uiso 1 2 calc R U P
C1Y C 0.2002(9) 0.42563(14) 0.0000 0.063(3) Uani 1 2 d S TU P
C2Y C 0.1854(9) 0.44193(15) 0.0000 0.069(3) Uani 1 2 d S TU P
C3Y C 0.2155(11) 0.44995(19) -0.0155(3) 0.056(3) Uani 0.5 1 d . U P
C4Y C 0.2014(11) 0.4652(2) -0.0159(3) 0.056(3) Uani 0.5 1 d . U P
C5Y C 0.1562(9) 0.47173(14) 0.0000 0.061(3) Uani 1 2 d S TU P
C6Y C 0.1348(8) 0.48727(14) 0.0000 0.054(3) Uani 1 2 d S TU P
C7Y C 0.1103(10) 0.4943(2) -0.0180(4) 0.056(3) Uani 0.5 1 d . U P
C8Y C 0.0934(11) 0.5089(3) -0.0214(4) 0.053(3) Uani 0.5 1 d . U P
C9Y C 0.1034(8) 0.51711(15) 0.0000 0.063(3) Uani 1 2 d S TU P
C10Y C 0.0836(9) 0.53268(15) 0.0000 0.068(4) Uani 1 2 d S TU P
F3Y F 0.2692(6) 0.44485(10) -0.03374(17) 0.058(2) Uani 0.5 1 d . U P
F4Y F 0.2382(6) 0.47251(10) -0.03418(16) 0.055(2) Uani 0.5 1 d . U P
F7Y F 0.0896(7) 0.48626(11) -0.03956(18) 0.070(2) Uani 0.5 1 d . U P
F8Y F 0.0637(7) 0.51376(11) -0.04225(19) 0.069(3) Uani 0.5 1 d . U P
C3YB C 0.1343(10) 0.4484(2) -0.0230(3) 0.064(3) Uani 0.5 1 d . U P
C4YB C 0.1215(11) 0.4632(2) -0.0224(3) 0.058(3) Uani 0.5 1 d . U P
F3YB F 0.1053(7) 0.44032(12) -0.04148(19) 0.077(3) Uani 0.5 1 d . U P
F4YB F 0.0756(7) 0.46851(11) -0.04142(19) 0.075(3) Uani 0.5 1 d . U P
C7YB C 0.1490(9) 0.4960(2) -0.0240(4) 0.053(3) Uani 0.5 1 d . U P
C8YB C 0.1316(10) 0.5102(3) -0.0216(4) 0.051(3) Uani 0.5 1 d . U P
F7YB F 0.1785(6) 0.49082(10) -0.04482(17) 0.058(2) Uani 0.5 1 d . U P
F8YB F 0.1462(6) 0.51803(10) -0.04336(17) 0.057(2) Uani 0.5 1 d . U P
C11Y C 0.0707(9) 0.54188(12) 0.0203(2) 0.097(4) Uani 1 1 d . U .
H11Y H 0.0731 0.5390 0.0373 0.116 Uiso 1 1 calc R U .
N1Y N 0.0549(7) 0.55496(9) 0.01256(16) 0.097(3) Uani 1 1 d . U .
H1Y H 0.0459 0.5625 0.0222 0.117 Uiso 0.5 1 calc R U P
C70 C 0.5698(6) 0.35794(11) 0.20448(17) 0.063(2) Uani 1 1 d . U .
H81 H 0.5512 0.3672 0.2098 0.076 Uiso 1 1 calc R U .
C71 C 0.5787(7) 0.35349(11) 0.17913(17) 0.066(3) Uani 1 1 d . U .
C72 C 0.6017(7) 0.33941(11) 0.18061(19) 0.073(3) Uani 1 1 d . U .
H83 H 0.6087 0.3331 0.1668 0.088 Uiso 1 1 calc R U .
C74 C 0.5381(6) 0.37692(10) 0.15712(16) 0.059(2) Uani 1 1 d . U .
C73 C 0.5613(7) 0.36216(11) 0.15650(17) 0.065(3) Uani 1 1 d . U .
C78 C 0.5741(7) 0.35740(10) 0.13318(17) 0.065(3) Uani 1 1 d . U .
C77 C 0.5690(7) 0.36579(10) 0.11162(16) 0.061(2) Uani 1 1 d . U .
C76 C 0.5479(6) 0.37968(10) 0.11259(16) 0.056(2) Uani 1 1 d . U .
C75 C 0.5273(6) 0.38472(10) 0.13668(16) 0.059(2) Uani 1 1 d . U .
C80 C 0.5763(6) 0.40196(10) 0.08897(17) 0.058(2) Uani 1 1 d . U .
C81 C 0.5693(6) 0.41097(10) 0.06605(16) 0.058(2) Uani 1 1 d . U .
C82 C 0.5252(6) 0.40591(10) 0.04552(15) 0.055(2) Uani 1 1 d . U .
C83 C 0.4876(6) 0.39243(10) 0.04757(15) 0.055(2) Uani 1 1 d . U .
C84 C 0.4954(7) 0.38420(11) 0.06882(17) 0.062(2) Uani 1 1 d . U .
C79 C 0.5408(6) 0.38859(10) 0.09009(16) 0.052(2) Uani 1 1 d . U .
C86 C 0.4925(6) 0.42848(9) 0.02215(14) 0.051(2) Uani 1 1 d . U .
H96 H 0.4870 0.4335 0.0376 0.061 Uiso 1 1 calc R U .
C87 C 0.5323(7) 0.40784(13) 0.0000 0.044(3) Uani 1 2 d S TU P
H98 H 0.5547 0.3983 0.0000 0.053 Uiso 1 2 calc R U P
C85 C 0.5163(6) 0.41460(9) 0.02281(14) 0.050(2) Uani 1 1 d . U .
C1X C 0.4754(8) 0.43601(13) 0.0000 0.053(3) Uani 1 2 d DS TU P
C2X C 0.4520(8) 0.45170(13) 0.0000 0.054(3) Uani 1 2 d DS TU P
C3X C 0.4780(10) 0.46132(16) -0.0173(3) 0.057(3) Uani 0.5 1 d D U P
C4X C 0.4517(10) 0.47563(17) -0.0165(3) 0.059(3) Uani 0.5 1 d D U P
C5X C 0.3983(8) 0.48104(13) 0.0000 0.057(3) Uani 1 2 d DS TU P
C6X C 0.3747(8) 0.49625(14) 0.0000 0.067(3) Uani 1 2 d DS TU P
C7X C 0.3820(9) 0.50507(19) 0.0226(3) 0.067(3) Uani 0.5 1 d D U P
C8X C 0.3616(11) 0.5188(2) 0.0224(4) 0.072(4) Uani 0.5 1 d D U P
C9X C 0.3307(9) 0.52645(14) 0.0000 0.071(3) Uani 1 2 d DS TU P
C10X C 0.3043(10) 0.54192(15) 0.0000 0.080(4) Uani 1 2 d DS TU P
F3X F 0.5298(6) 0.45757(9) -0.03607(16) 0.055(2) Uani 0.5 1 d . U P
F4X F 0.4837(7) 0.48444(10) -0.03397(17) 0.063(3) Uani 0.5 1 d . U P
F7X F 0.4142(7) 0.49874(12) 0.04553(18) 0.069(3) Uani 0.5 1 d . U P
F8X F 0.3721(7) 0.52616(12) 0.04616(19) 0.073(3) Uani 0.5 1 d . U P
C3XB C 0.3959(10) 0.4576(2) -0.0187(3) 0.056(3) Uani 0.5 1 d . U P
C4XB C 0.3701(11) 0.4718(2) -0.0198(3) 0.061(3) Uani 0.5 1 d . U P
F3XB F 0.3648(6) 0.44855(11) -0.03670(17) 0.062(2) Uani 0.5 1 d . U P
F4XB F 0.3186(7) 0.47537(11) -0.03728(17) 0.062(2) Uani 0.5 1 d . U P
C7XB C 0.3412(10) 0.5033(2) 0.0196(4) 0.066(3) Uani 0.5 1 d . U P
C8XB C 0.3192(13) 0.5181(3) 0.0186(4) 0.072(4) Uani 0.5 1 d . U P
F7XB F 0.3241(7) 0.49606(11) 0.04047(18) 0.064(2) Uani 0.5 1 d . U P
F8XB F 0.2847(7) 0.52343(11) 0.03898(19) 0.067(3) Uani 0.5 1 d . U P
C11X C 0.2917(7) 0.55080(11) 0.0207(2) 0.079(3) Uani 1 1 d . U .
H11X H 0.2960 0.5480 0.0378 0.095 Uiso 1 1 calc R U .
N1X N 0.2729(6) 0.56356(9) 0.01256(16) 0.089(3) Uani 1 1 d . U .
H1X H 0.2619 0.5711 0.0221 0.107 Uiso 0.5 1 calc R U P
F1 F 0.8435(4) 0.23058(6) 0.20494(9) 0.0724(15) Uani 1 1 d . U .
F2 F 0.8320(3) 0.25863(5) 0.20856(9) 0.0643(14) Uani 1 1 d . U .
F3 F 0.9189(4) 0.25625(6) 0.29309(9) 0.0726(15) Uani 1 1 d . U .
F4 F 0.9268(4) 0.22827(5) 0.29026(9) 0.0689(15) Uani 1 1 d . U .
F5 F 0.7796(3) 0.27387(5) 0.28888(8) 0.0634(14) Uani 1 1 d . U .
F6 F 0.7778(3) 0.30226(5) 0.29222(9) 0.0650(14) Uani 1 1 d . U .
F7 F 0.9556(3) 0.27737(5) 0.21673(9) 0.0618(13) Uani 1 1 d . U .
F8 F 0.9464(4) 0.30515(5) 0.21913(9) 0.0680(14) Uani 1 1 d . U .
C8 C 0.8568(6) 0.25115(10) 0.22849(16) 0.056(2) Uani 1 1 d D U .
F9 F 0.9206(4) 0.33377(5) 0.18876(10) 0.0706(15) Uani 1 1 d . U .
C9 C 0.8610(6) 0.23710(10) 0.22655(15) 0.053(2) Uani 1 1 d D U .
F10 F 0.9042(4) 0.34689(5) 0.14584(9) 0.0674(14) Uani 1 1 d . U .
F11 F 0.7389(3) 0.36898(5) 0.22706(9) 0.0636(14) Uani 1 1 d . U .
F12 F 0.7174(4) 0.38141(5) 0.18287(9) 0.0710(15) Uani 1 1 d . U .
F13 F 0.8368(4) 0.39476(5) 0.15543(9) 0.0674(15) Uani 1 1 d . U .
C13 C 0.8607(6) 0.30465(9) 0.25525(16) 0.057(2) Uani 1 1 d D U .
F14 F 0.8227(4) 0.40765(5) 0.11190(9) 0.0692(15) Uani 1 1 d . U .
F15 F 0.7677(4) 0.35049(5) 0.11669(9) 0.0668(14) Uani 1 1 d . U .
F16 F 0.7624(3) 0.36339(5) 0.07299(9) 0.0675(15) Uani 1 1 d . U .
C16 C 0.8554(6) 0.32072(10) 0.25637(16) 0.062(2) Uani 1 1 d D U .
F17 F 0.8504(4) 0.35120(5) 0.36734(9) 0.0691(15) Uani 1 1 d . U .
F18 F 0.8185(3) 0.33580(5) 0.32725(9) 0.0655(14) Uani 1 1 d . U .
C18 C 0.8803(6) 0.34325(11) 0.27813(16) 0.059(2) Uani 1 1 d . U .
F19 F 0.9905(3) 0.36761(5) 0.27877(9) 0.0666(14) Uani 1 1 d . U .
F20 F 1.0240(3) 0.38263(6) 0.31902(9) 0.0671(14) Uani 1 1 d . U .
F21 F 1.0195(3) 0.37175(5) 0.43181(9) 0.0679(15) Uani 1 1 d . U .
F22 F 0.9935(4) 0.35636(5) 0.39198(9) 0.0653(14) Uani 1 1 d . U .
F23 F 0.9179(4) 0.39797(6) 0.34676(9) 0.0736(16) Uani 1 1 d . U .
F24 F 0.9407(4) 0.41323(6) 0.38747(10) 0.0788(17) Uani 1 1 d . U .
F25 F 0.2817(4) 0.38251(5) 0.18432(9) 0.0733(16) Uani 1 1 d . U .
F26 F 0.2522(4) 0.39546(6) 0.14155(9) 0.0753(16) Uani 1 1 d . U .
F27 F 0.3803(4) 0.34163(5) 0.14069(9) 0.0708(15) Uani 1 1 d . U .
F28 F 0.3473(4) 0.35425(5) 0.09798(9) 0.0669(15) Uani 1 1 d . U .
F29 F 0.1924(4) 0.36326(6) 0.07945(10) 0.0747(16) Uani 1 1 d . U .
F30 F 0.1630(4) 0.37607(5) 0.03584(10) 0.0711(15) Uani 1 1 d . U .
C30 C 0.8063(6) 0.39346(10) 0.11179(16) 0.055(2) Uani 1 1 d . U .
F31 F 0.3315(4) 0.41568(5) 0.06175(9) 0.0728(15) Uani 1 1 d . U .
F32 F 0.3627(4) 0.40274(5) 0.10545(9) 0.0695(15) Uani 1 1 d . U .
F37 F 0.5981(4) 0.34314(5) 0.12951(9) 0.0696(15) Uani 1 1 d . U .
F38 F 0.5888(4) 0.35947(5) 0.08914(9) 0.0693(15) Uani 1 1 d . U .
F39 F 0.5170(4) 0.38278(5) 0.17968(8) 0.0666(15) Uani 1 1 d . U .
F40 F 0.5021(4) 0.39848(6) 0.13966(8) 0.0745(16) Uani 1 1 d . U .
F41 F 0.6258(3) 0.40777(5) 0.10762(9) 0.0645(14) Uani 1 1 d . U .
F42 F 0.6061(3) 0.42389(5) 0.06718(8) 0.0631(14) Uani 1 1 d . U .
F43 F 0.4531(4) 0.37171(5) 0.06940(9) 0.0682(15) Uani 1 1 d . U .
F44 F 0.4391(3) 0.38744(5) 0.02877(8) 0.0619(14) Uani 1 1 d . U .
N1 N 0.8708(6) 0.18951(8) 0.23170(14) 0.072(2) Uani 1 1 d . U .
N2 N 0.8900(5) 0.18916(8) 0.25591(14) 0.068(2) Uani 1 1 d . U .
H2 H 0.8965 0.1812 0.2646 0.082 Uiso 1 1 calc R U .
N3 N 0.7661(6) 0.41039(10) 0.03748(15) 0.082(2) Uani 1 1 d . U .
H3A H 0.7686 0.4187 0.0298 0.098 Uiso 0.5 1 calc R U P
N4 N 0.7460(7) 0.39736(9) 0.02585(15) 0.086(3) Uani 1 1 d . U .
H4 H 0.7306 0.3961 0.0101 0.103 Uiso 0.5 1 calc R U P
N5 N 1.0172(7) 0.42003(10) 0.46088(16) 0.097(3) Uani 1 1 d . U .
H5 H 1.0252 0.4287 0.4670 0.116 Uiso 0.5 1 calc R U P
N6 N 1.0197(6) 0.40803(9) 0.47382(14) 0.072(2) Uani 1 1 d . U .
H6 H 1.0290 0.4075 0.4901 0.086 Uiso 0.5 1 calc R U P
N7 N 0.3696(5) 0.34959(9) 0.22878(16) 0.076(2) Uani 1 1 d . U .
H7 H 0.3757 0.3509 0.2450 0.091 Uiso 1 1 calc R U .
N8 N 0.3800(5) 0.33621(9) 0.21676(15) 0.074(2) Uani 1 1 d . U .
N9 N 0.5909(5) 0.34750(9) 0.21915(15) 0.073(2) Uani 1 1 d . U .
N10 N 0.6128(6) 0.33584(9) 0.20494(15) 0.079(3) Uani 1 1 d . U .
H10 H 0.6310 0.3275 0.2106 0.095 Uiso 1 1 calc R U .
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'
N N 0.0311 0.0180 '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'
H H 0.0000 0.0000 '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
F6 C12 C13 120.7(8) . .
F6 C12 C11 119.0(8) . .
C13 C12 C11 119.8(9) . .
C10 C11 F5 119.9(8) . .
C10 C11 C12 124.0(9) . .
F5 C11 C12 116.1(8) . .
C11 C10 C15 114.7(9) . .
C11 C10 C7 123.6(8) . .
C15 C10 C7 121.6(8) . .
C6 C7 C8 114.5(8) . .
C6 C7 C10 124.4(8) . .
C8 C7 C10 121.0(8) . .
C5 C6 C7 123.9(8) . .
C5 C6 F3 116.6(8) . .
C7 C6 F3 119.3(8) . .
C6 C5 F4 118.7(8) . .
C6 C5 C4 123.6(9) . .
F4 C5 C4 117.5(8) . .
C5 C4 C9 112.7(8) . .
C5 C4 C2 125.0(8) . .
C9 C4 C2 122.4(8) . .
C3 C2 C1 104.0(8) . .
C3 C2 C4 130.3(9) . .
C1 C2 C4 125.7(8) . .
N2 C1 C2 105.5(8) . .
N1 C3 C2 112.2(9) . .
C15 C14 F8 116.7(9) . .
C15 C14 C13 124.2(9) . .
F8 C14 C13 118.9(8) . .
F7 C15 C14 119.0(9) . .
F7 C15 C10 119.9(8) . .
C14 C15 C10 121.1(9) . .
C16 C17 C18 120.8(8) . .
C18 C19 C20 122.8(9) . .
C21 C20 C19 118.4(8) . .
C21 C20 C22 119.0(8) . .
C19 C20 C22 122.6(8) . .
C16 C21 C20 120.8(8) . .
C23 C22 C27 115.8(9) . .
C23 C22 C20 124.8(9) . .
C27 C22 C20 119.1(8) . .
C22 C23 C24 122.7(10) . .
C22 C23 F11 119.5(8) . .
C24 C23 F11 117.4(9) . .
C25 C24 F12 121.7(9) . .
C25 C24 C23 120.7(10) . .
F12 C24 C23 117.6(9) . .
C24 C25 C26 119.3(9) . .
C24 C25 C28 121.2(9) . .
C26 C25 C28 119.4(8) . .
F10 C26 C27 115.5(9) . .
F10 C26 C25 123.6(8) . .
C27 C26 C25 120.7(9) . .
F9 C27 C26 119.9(9) . .
F9 C27 C22 119.6(8) . .
C26 C27 C22 120.4(9) . .
C29 C28 C33 115.7(9) . .
C29 C28 C25 122.2(8) . .
C33 C28 C25 122.1(8) . .
C28 C29 F13 121.1(8) . .
C28 C29 C30 121.8(9) . .
F13 C29 C30 117.0(8) . .
C32 C31 C30 114.3(9) . .
C32 C31 C34 124.1(9) . .
C30 C31 C34 121.5(8) . .
F16 C32 C33 117.8(8) . .
F16 C32 C31 119.0(8) . .
C33 C32 C31 123.1(9) . .
C32 C33 F15 117.8(8) . .
C32 C33 C28 122.7(9) . .
F15 C33 C28 119.4(8) . .
C35 C34 C36 106.5(8) . .
C35 C34 C31 126.0(8) . .
C36 C34 C31 127.4(9) . .
N3 C35 C34 105.6(9) . .
N4 C36 C34 110.3(9) . .
C42 C37 C38 114.2(8) . .
C42 C37 C18 124.2(9) . .
C38 C37 C18 121.5(9) . .
F19 C38 C37 119.5(8) . .
F19 C38 C39 119.2(9) . .
C37 C38 C39 120.8(9) . .
C40 C39 F20 122.3(8) . .
C40 C39 C38 124.1(10) . .
F20 C39 C38 113.6(8) . .
C39 C40 C41 116.1(9) . .
C39 C40 C43 122.7(9) . .
C41 C40 C43 121.2(8) . .
F17 C41 C42 118.6(9) . .
F17 C41 C40 120.7(8) . .
C42 C41 C40 120.4(9) . .
C37 C42 C41 124.3(9) . .
C37 C42 F18 119.4(8) . .
C41 C42 F18 116.3(8) . .
C44 C43 C48 117.7(9) . .
C44 C43 C40 122.8(9) . .
C48 C43 C40 119.5(9) . .
F23 C44 C43 119.7(8) . .
F23 C44 C45 118.1(9) . .
C43 C44 C45 121.8(9) . .
F24 C45 C44 116.9(9) . .
F24 C45 C46 121.1(9) . .
C44 C45 C46 121.9(9) . .
C47 C46 C45 117.9(9) . .
C47 C46 C49 121.8(9) . .
C45 C46 C49 120.3(9) . .
F21 C47 C46 122.8(9) . .
F21 C47 C48 116.4(8) . .
C46 C47 C48 120.8(9) . .
F22 C48 C43 123.9(9) . .
F22 C48 C47 116.6(8) . .
C43 C48 C47 119.6(9) . .
C51 C49 C50 103.6(9) . .
C51 C49 C46 126.7(9) . .
C50 C49 C46 129.6(9) . .
N5 C50 C49 107.8(10) . .
N6 C51 C49 109.1(9) . .
N7 C52 C53 105.1(9) . .
C52 C53 C54 106.1(9) . .
C52 C53 C60 124.1(10) . .
C54 C53 C60 129.8(9) . .
N8 C54 C53 112.8(10) . .
C56 C55 F25 119.7(9) . .
C56 C55 C60 123.5(9) . .
F25 C55 C60 116.8(8) . .
C55 C56 F26 118.2(9) . .
C55 C56 C57 123.9(10) . .
F26 C56 C57 117.9(9) . .
C58 C57 C56 113.9(9) . .
C58 C57 C61 123.9(8) . .
C56 C57 C61 122.0(9) . .
C59 C58 C57 123.2(9) . .
C59 C58 F28 118.0(8) . .
C57 C58 F28 118.8(8) . .
C58 C59 F27 117.3(8) . .
C58 C59 C60 124.0(10) . .
F27 C59 C60 118.4(9) . .
C59 C60 C55 111.4(9) . .
C59 C60 C53 122.9(9) . .
C55 C60 C53 125.7(8) . .
C66 C61 C62 112.3(10) . .
C66 C61 C57 124.2(10) . .
C62 C61 C57 123.5(9) . .
C63 C62 F29 118.8(9) . .
C63 C62 C61 123.6(10) . .
F29 C62 C61 117.5(9) . .
C62 C63 C64 122.7(10) . .
C62 C63 F30 119.5(9) . .
C64 C63 F30 117.5(9) . .
C65 C64 C63 115.8(10) . .
C65 C64 C67 119.7(9) . .
C63 C64 C67 124.5(9) . .
C64 C65 F31 122.4(9) . .
C64 C65 C66 121.6(10) . .
F31 C65 C66 115.9(9) . .
C61 C66 C65 123.7(10) . .
C61 C66 F32 116.3(9) . .
C65 C66 F32 119.9(9) . .
C69 C67 C68 118.1(10) . .
C69 C67 C64 122.5(10) . .
C68 C67 C64 119.3(9) . .
C67 C68 C1Y 123.1(10) . .
C67 C69 C67 122.2(14) . 10
C68 C1Y C68 115.3(13) 10 .
C68 C1Y C2Y 122.1(7) 10 .
C68 C1Y C2Y 122.1(7) . .
C3Y C2Y C3Y 86.6(17) . 10
C3Y C2Y C1Y 123.8(12) . .
C3Y C2Y C1Y 123.8(12) 10 .
C3Y C2Y C3YB 119.1(16) . 10
C3Y C2Y C3YB 54.6(9) 10 10
C1Y C2Y C3YB 116.9(10) . 10
C3Y C2Y C3YB 54.6(9) . .
C3Y C2Y C3YB 119.1(16) 10 .
C1Y C2Y C3YB 116.9(10) . .
C3YB C2Y C3YB 102.2(14) 10 .
C2Y C3Y C3YB 77.2(14) . .
C2Y C3Y F3Y 120.4(16) . .
C3YB C3Y F3Y 108.6(14) . .
C2Y C3Y C4Y 124.2(19) . .
C3YB C3Y C4Y 87.7(15) . .
F3Y C3Y C4Y 115.3(17) . .
C2Y C3Y C3Y 46.7(9) . 10
C3YB C3Y C3Y 107.7(11) . 10
F3Y C3Y C3Y 135.6(7) . 10
C4Y C3Y C3Y 90.7(10) . 10
C2Y C3Y C4YB 103.7(14) . .
C3YB C3Y C4YB 45.9(11) . .
F3Y C3Y C4YB 122.8(12) . .
C4Y C3Y C4YB 41.8(9) . .
C3Y C3Y C4YB 100.9(7) 10 .
C5Y C4Y C4YB 74.1(14) . .
C5Y C4Y F4Y 119.2(16) . .
C4YB C4Y F4Y 106.6(15) . .
C5Y C4Y C3Y 123.7(18) . .
C4YB C4Y C3Y 90.1(15) . .
F4Y C4Y C3Y 117.1(16) . .
C5Y C4Y C4Y 47.5(9) . 10
C4YB C4Y C4Y 105.6(12) . 10
F4Y C4Y C4Y 137.8(8) . 10
C3Y C4Y C4Y 89.3(10) . 10
C5Y C4Y C3YB 103.5(14) . .
C4YB C4Y C3YB 46.6(12) . .
F4Y C4Y C3YB 120.4(13) . .
C3Y C4Y C3YB 43.6(9) . .
C4Y C4Y C3YB 101.5(8) 10 .
C4Y C5Y C4Y 85.1(18) 10 .
C4Y C5Y C6Y 126.6(12) 10 .
C4Y C5Y C6Y 126.6(12) . .
C4Y C5Y C4YB 117.8(15) 10 .
C4Y C5Y C4YB 54.1(10) . .
C6Y C5Y C4YB 115.6(10) . .
C4Y C5Y C4YB 54.1(10) 10 10
C4Y C5Y C4YB 117.8(15) . 10
C6Y C5Y C4YB 115.6(10) . 10
C4YB C5Y C4YB 102.4(15) . 10
C7Y C6Y C7Y 103(2) . 10
C7Y C6Y C5Y 126.3(12) . .
C7Y C6Y C5Y 126.3(12) 10 .
C7Y C6Y C7YB 114.4(14) . 10
C7Y C6Y C7YB 26.2(8) 10 10
C5Y C6Y C7YB 119.1(10) . 10
C7Y C6Y C7YB 26.2(8) . .
C7Y C6Y C7YB 114.4(14) 10 .
C5Y C6Y C7YB 119.1(10) . .
C7YB C6Y C7YB 113.3(18) 10 .
C7YB C7Y C6Y 103(3) . .
C7YB C7Y C8Y 83(3) . .
C6Y C7Y C8Y 133(2) . .
C7YB C7Y F7Y 87(3) . .
C6Y C7Y F7Y 114.9(18) . .
C8Y C7Y F7Y 112.0(17) . .
C7YB C7Y C8YB 63(3) . .
C6Y C7Y C8YB 123.6(19) . .
C8Y C7Y C8YB 23.2(10) . .
F7Y C7Y C8YB 117.6(17) . .
C7YB C7Y F7YB 35(3) . .
C6Y C7Y F7YB 110.2(13) . .
C8Y C7Y F7YB 100.6(13) . .
F7Y C7Y F7YB 52.3(8) . .
C8YB C7Y F7YB 87.2(12) . .
C7YB C7Y C7Y 117(3) . 10
C6Y C7Y C7Y 38.3(11) . 10
C8Y C7Y C7Y 97.4(13) . 10
F7Y C7Y C7Y 144.5(9) . 10
C8YB C7Y C7Y 97.2(12) . 10
F7YB C7Y C7Y 142.5(7) . 10
C8YB C8Y F8Y 105(4) . .
C8YB C8Y C9Y 79(4) . .
F8Y C8Y C9Y 124(2) . .
C8YB C8Y C7Y 90(4) . .
F8Y C8Y C7Y 121(2) . .
C9Y C8Y C7Y 114(2) . .
C8YB C8Y C7YB 65(4) . .
F8Y C8Y C7YB 114.0(18) . .
C9Y C8Y C7YB 117.5(18) . .
C7Y C8Y C7YB 27.6(9) . .
C8YB C8Y F8YB 54(4) . .
F8Y C8Y F8YB 51.9(10) . .
C9Y C8Y F8YB 104.3(14) . .
C7Y C8Y F8YB 119.8(14) . .
C7YB C8Y F8YB 93.8(12) . .
C8Y C9Y C8Y 111(2) 10 .
C8Y C9Y C8YB 25.0(9) 10 10
C8Y C9Y C8YB 117.5(13) . 10
C8Y C9Y C8YB 117.5(13) 10 .
C8Y C9Y C8YB 24.9(9) . .
C8YB C9Y C8YB 112(2) 10 .
C8Y C9Y C10Y 121.2(12) 10 .
C8Y C9Y C10Y 121.2(12) . .
C8YB C9Y C10Y 121.3(11) 10 .
C8YB C9Y C10Y 121.3(11) . .
C11Y C10Y C11Y 101.7(13) 10 .
C11Y C10Y C9Y 129.1(7) 10 .
C11Y C10Y C9Y 129.1(7) . .
C3Y F3Y F3XB 125.6(10) . .
F4XB F4Y C4Y 128.3(12) . .
C7Y F7Y F7YB 77.8(8) . .
C7Y F7Y C7YB 26.8(9) . .
F7YB F7Y C7YB 51.1(8) . .
C7Y F7Y F4YB 127.3(11) . .
F7YB F7Y F4YB 113.4(9) . .
C7YB F7Y F4YB 134.1(11) . .
C8Y F8Y F8YB 78.7(11) . .
C8Y F8Y C8YB 21.8(12) . .
F8YB F8Y C8YB 57.0(9) . .
F3YB C3YB C3Y 127.5(16) . .
F3YB C3YB C4YB 122.6(17) . .
C3Y C3YB C4YB 91.1(16) . .
F3YB C3YB C2Y 121.9(16) . .
C3Y C3YB C2Y 48.2(11) . .
C4YB C3YB C2Y 115.4(16) . .
F3YB C3YB C4Y 143.2(13) . .
C3Y C3YB C4Y 48.8(11) . .
C4YB C3YB C4Y 42.4(10) . .
C2Y C3YB C4Y 83.7(11) . .
C4Y C4YB F4YB 130.8(17) . .
C4Y C4YB C3YB 91.1(16) . .
F4YB C4YB C3YB 115.1(17) . .
C4Y C4YB C5Y 51.9(12) . .
F4YB C4YB C5Y 125.7(15) . .
C3YB C4YB C5Y 119.2(16) . .
C4Y C4YB C3Y 48.1(12) . .
F4YB C4YB C3Y 141.0(14) . .
C3YB C4YB C3Y 43.0(10) . .
C5Y C4YB C3Y 85.7(11) . .
C4YB F4YB F7Y 104.8(11) . .
C7Y C7YB F7YB 128(3) . .
C7Y C7YB C8YB 90(3) . .
F7YB C7YB C8YB 121.0(18) . .
C7Y C7YB C8Y 69(3) . .
F7YB C7YB C8Y 125.9(17) . .
C8YB C7YB C8Y 23.8(11) . .
C7Y C7YB F7Y 67(3) . .
F7YB C7YB F7Y 61.4(10) . .
C8YB C7YB F7Y 120.8(13) . .
C8Y C7YB F7Y 100.9(12) . .
C7Y C7YB C6Y 51(3) . .
F7YB C7YB C6Y 124.6(17) . .
C8YB C7YB C6Y 114.3(18) . .
C8Y C7YB C6Y 105.7(15) . .
F7Y C7YB C6Y 93.0(11) . .
C8Y C8YB C7YB 91(4) . .
C8Y C8YB F8YB 106(4) . .
C7YB C8YB F8YB 113.9(18) . .
C8Y C8YB C9Y 76(4) . .
C7YB C8YB C9Y 126(2) . .
F8YB C8YB C9Y 119.6(18) . .
C8Y C8YB C7Y 67(4) . .
C7YB C8YB C7Y 27.1(10) . .
F8YB C8YB C7Y 130.6(18) . .
C9Y C8YB C7Y 106.2(17) . .
C8Y C8YB F8Y 53(4) . .
C7YB C8YB F8Y 106.1(14) . .
F8YB C8YB F8Y 53.4(9) . .
C9Y C8YB F8Y 106.0(13) . .
C7Y C8YB F8Y 98.8(14) . .
C7YB F7YB F7Y 67.4(9) . .
C7YB F7YB C7Y 17.7(11) . .
F7Y F7YB C7Y 49.9(8) . .
F8Y F8YB C8YB 69.6(9) . .
F8Y F8YB C8Y 49.4(8) . .
C8YB F8YB C8Y 20.3(10) . .
N1Y C11Y C10Y 110.9(10) . .
C11Y N1Y N1Y 108.3(6) . 10
N9 C70 C71 109.4(9) . .
C72 C71 C70 104.6(9) . .
C72 C71 C73 128.5(9) . .
C70 C71 C73 126.9(9) . .
N10 C72 C71 109.1(10) . .
C75 C74 F39 118.6(9) . .
C75 C74 C73 123.0(9) . .
F39 C74 C73 118.0(8) . .
C78 C73 C74 112.4(9) . .
C78 C73 C71 123.5(9) . .
C74 C73 C71 123.8(9) . .
C73 C78 C77 125.0(9) . .
C73 C78 F37 119.2(8) . .
C77 C78 F37 115.7(8) . .
C76 C77 F38 120.3(8) . .
C76 C77 C78 121.7(9) . .
F38 C77 C78 117.9(8) . .
C77 C76 C75 114.5(8) . .
C77 C76 C79 122.4(8) . .
C75 C76 C79 122.9(8) . .
C74 C75 F40 117.6(8) . .
C74 C75 C76 122.8(9) . .
F40 C75 C76 119.4(8) . .
C79 C80 F41 123.7(8) . .
C79 C80 C81 121.6(9) . .
F41 C80 C81 114.5(8) . .
F42 C81 C82 123.8(8) . .
F42 C81 C80 116.3(8) . .
C82 C81 C80 119.9(9) . .
C81 C82 C83 117.0(8) . .
C81 C82 C85 121.1(9) . .
C83 C82 C85 121.8(8) . .
F44 C83 C84 118.3(9) . .
F44 C83 C82 119.3(8) . .
C84 C83 C82 122.3(9) . .
F43 C84 C83 117.7(8) . .
F43 C84 C79 118.8(8) . .
C83 C84 C79 123.5(10) . .
C80 C79 C84 115.7(9) . .
C80 C79 C76 121.7(8) . .
C84 C79 C76 122.6(9) . .
C85 C86 C1X 123.8(8) . .
C85 C87 C85 121.8(11) 10 .
C86 C85 C87 117.4(8) . .
C86 C85 C82 125.4(8) . .
C87 C85 C82 117.1(8) . .
C86 C1X C86 115.3(11) 10 .
C86 C1X C2X 122.1(6) 10 .
C86 C1X C2X 122.1(6) . .
C3X C2X C3X 86.6(14) 10 .
C3X C2X C3XB 56.3(8) 10 10
C3X C2X C3XB 113.8(13) . 10
C3X C2X C3XB 113.8(13) 10 .
C3X C2X C3XB 56.3(8) . .
C3XB C2X C3XB 88.8(14) 10 .
C3X C2X C1X 125.1(9) 10 .
C3X C2X C1X 125.1(9) . .
C3XB C2X C1X 121.0(10) 10 .
C3XB C2X C1X 121.0(10) . .
C3XB C3X F3X 117.7(13) . .
C3XB C3X C2X 64.9(11) . .
F3X C3X C2X 121.3(13) . .
C3XB C3X C4X 88.8(14) . .
F3X C3X C4X 116.8(13) . .
C2X C3X C4X 121.9(15) . .
C3XB C3X C3X 93.2(9) . 10
F3X C3X C3X 139.0(7) . 10
C2X C3X C3X 46.7(7) . 10
C4X C3X C3X 88.2(9) . 10
C3XB C3X C4XB 45.9(11) . .
F3X C3X C4XB 126.8(11) . .
C2X C3X C4XB 97.4(11) . .
C4X C3X C4XB 43.0(9) . .
C3X C3X C4XB 93.9(7) 10 .
C5X C4X C4XB 66.1(12) . .
C5X C4X F4X 117.7(13) . .
C4XB C4X F4X 115.2(15) . .
C5X C4X C3X 125.0(16) . .
C4XB C4X C3X 90.7(14) . .
F4X C4X C3X 117.3(13) . .
C5X C4X C4X 47.6(8) . 10
C4XB C4X C4X 97.7(11) . 10
F4X C4X C4X 134.2(8) . 10
C3X C4X C4X 91.8(9) . 10
C5X C4X C3XB 95.8(12) . .
C4XB C4X C3XB 47.1(11) . .
F4X C4X C3XB 132.1(12) . .
C3X C4X C3XB 43.8(9) . .
C4X C4X C3XB 93.6(7) 10 .
C4X C5X C4X 84.9(16) . 10
C4X C5X C4XB 117.1(14) . 10
C4X C5X C4XB 57.3(10) 10 10
C4X C5X C4XB 57.3(10) . .
C4X C5X C4XB 117.1(14) 10 .
C4XB C5X C4XB 95.2(16) 10 .
C4X C5X C6X 122.0(11) . .
C4X C5X C6X 122.0(11) 10 .
C4XB C5X C6X 120.6(10) 10 .
C4XB C5X C6X 120.6(10) . .
C7XB C6X C7XB 103(2) 10 .
C7XB C6X C5X 124.9(12) 10 .
C7XB C6X C5X 124.9(12) . .
C7XB C6X C7X 113.4(13) 10 .
C7XB C6X C7X 27.1(8) . .
C5X C6X C7X 121.7(9) . .
C7XB C6X C7X 27.1(8) 10 10
C7XB C6X C7X 113.4(13) . 10
C5X C6X C7X 121.6(9) . 10
C7X C6X C7X 111.0(17) . 10
C7XB C7X C8X 91(3) . .
C7XB C7X F7X 115(3) . .
C8X C7X F7X 119.1(15) . .
C7XB C7X C6X 66(3) . .
C8X C7X C6X 121.3(17) . .
F7X C7X C6X 119.6(14) . .
C7XB C7X F7XB 59(3) . .
C8X C7X F7XB 113.4(12) . .
F7X C7X F7XB 57.1(9) . .
C6X C7X F7XB 99.1(10) . .
C7XB C7X C8XB 65(3) . .
C8X C7X C8XB 25.6(12) . .
F7X C7X C8XB 130.1(15) . .
C6X C7X C8XB 106.1(14) . .
F7XB C7X C8XB 98.7(12) . .
C8XB C8X C7X 98(3) . .
C8XB C8X F8X 114(4) . .
C7X C8X F8X 115.2(15) . .
C8XB C8X C9X 60(3) . .
C7X C8X C9X 123.9(18) . .
F8X C8X C9X 120.9(14) . .
C8XB C8X C7XB 72(3) . .
C7X C8X C7XB 26.7(10) . .
F8X C8X C7XB 125.0(16) . .
C9X C8X C7XB 108.8(15) . .
C8XB C8X F8XB 57(3) . .
C7X C8X F8XB 116.8(13) . .
F8X C8X F8XB 56.6(9) . .
C9X C8X F8XB 94.6(11) . .
C7XB C8X F8XB 99.8(14) . .
C8XB C9X C8XB 103(2) . 10
C8XB C9X C8X 27.7(11) . .
C8XB C9X C8X 112.5(14) 10 .
C8XB C9X C8X 112.5(14) . 10
C8XB C9X C8X 27.7(11) 10 10
C8X C9X C8X 108.5(18) . 10
C8XB C9X C10X 123.3(13) . .
C8XB C9X C10X 123.3(13) 10 .
C8X C9X C10X 123.8(9) . .
C8X C9X C10X 123.8(9) 10 .
C11X C10X C11X 104.8(13) 10 .
C11X C10X C9X 127.5(7) 10 .
C11X C10X C9X 127.6(7) . .
F7XB F7X C7X 65.2(8) . .
F7XB F7X C7XB 46.1(8) . .
C7X F7X C7XB 19.2(9) . .
F8XB F8X C8X 64.8(9) . .
F8XB F8X C8XB 45.0(8) . .
C8X F8X C8XB 20.0(10) . .
C3X C3XB F3XB 122.9(14) . .
C3X C3XB C4XB 91.2(15) . .
F3XB C3XB C4XB 117.4(16) . .
C3X C3XB C2X 58.8(10) . .
F3XB C3XB C2X 118.0(15) . .
C4XB C3XB C2X 124.6(16) . .
C3X C3XB C4X 47.4(9) . .
F3XB C3XB C4X 138.8(12) . .
C4XB C3XB C4X 44.0(10) . .
C2X C3XB C4X 91.3(11) . .
C3X C3XB C3XB 86.8(9) . 10
F3XB C3XB C3XB 134.7(7) . 10
C4XB C3XB C3XB 92.4(10) . 10
C2X C3XB C3XB 45.6(7) . 10
C4X C3XB C3XB 86.4(7) . 10
F4XB C4XB C4X 128.5(17) . .
F4XB C4XB C3XB 117.4(17) . .
C4X C4XB C3XB 88.9(15) . .
F4XB C4XB C5X 125.0(17) . .
C4X C4XB C5X 56.6(10) . .
C3XB C4XB C5X 117.4(16) . .
F4XB C4XB C3X 136.1(14) . .
C4X C4XB C3X 46.3(9) . .
C3XB C4XB C3X 42.8(9) . .
C5X C4XB C3X 89.7(11) . .
C3XB F3XB F3Y 114.1(9) . .
C4XB F4XB F4Y 117.1(11) . .
C7X C7XB F7XB 96(3) . .
C7X C7XB C6X 87(3) . .
F7XB C7XB C6X 118.7(19) . .
C7X C7XB C8XB 90(3) . .
F7XB C7XB C8XB 118.4(19) . .
C6X C7XB C8XB 123(2) . .
C7X C7XB C8X 62(3) . .
F7XB C7XB C8X 116.8(17) . .
C6X C7XB C8X 118.4(18) . .
C8XB C7XB C8X 27.1(10) . .
C7X C7XB F7X 45(3) . .
F7XB C7XB F7X 51.0(9) . .
C6X C7XB F7X 103.9(12) . .
C8XB C7XB F7X 113.4(13) . .
C8X C7XB F7X 91.1(11) . .
C8X C8XB C9X 93(3) . .
C8X C8XB F8XB 96(3) . .
C9X C8XB F8XB 118(2) . .
C8X C8XB C7XB 81(3) . .
C9X C8XB C7XB 126(2) . .
F8XB C8XB C7XB 116(2) . .
C8X C8XB C7X 56(3) . .
C9X C8XB C7X 119.7(18) . .
F8XB C8XB C7X 115.5(18) . .
C7XB C8XB C7X 25.2(9) . .
C8X C8XB F8X 46(3) . .
C9X C8XB F8X 108.4(15) . .
F8XB C8XB F8X 50.3(9) . .
C7XB C8XB F8X 105.2(14) . .
C7X C8XB F8X 86.3(11) . .
C8X C8XB C8XB 107(3) . 10
C9X C8XB C8XB 38.6(12) . 10
F8XB C8XB C8XB 146.3(11) . 10
C7XB C8XB C8XB 92.0(13) . 10
C7X C8XB C8XB 97.8(11) . 10
F8X C8XB C8XB 143.1(8) . 10
C7XB F7XB F7X 83.0(10) . .
C7XB F7XB C7X 25.4(9) . .
F7X F7XB C7X 57.7(9) . .
C8XB F8XB F8X 84.7(11) . .
C8XB F8XB C8X 26.2(11) . .
F8X F8XB C8X 58.6(9) . .
N1X C11X C10X 108.0(11) . .
C11X N1X N1X 109.6(6) . 10
C9 C8 F2 118.4(8) . .
C9 C8 C7 122.9(8) . .
F2 C8 C7 118.6(8) . .
C8 C9 F1 120.8(8) . .
C8 C9 C4 122.1(8) . .
F1 C9 C4 117.0(8) . .
C14 C13 C12 116.0(9) . .
C14 C13 C16 122.9(9) . .
C12 C13 C16 121.1(9) . .
C21 C16 C17 119.6(9) . .
C21 C16 C13 118.8(8) . .
C17 C16 C13 121.3(8) . .
C19 C18 C17 117.2(8) . .
C19 C18 C37 121.1(9) . .
C17 C18 C37 121.6(8) . .
F14 C30 C31 122.2(8) . .
F14 C30 C29 115.6(8) . .
C31 C30 C29 122.1(9) . .
C3 N1 N2 106.0(8) . .
N1 N2 C1 112.2(8) . .
C35 N3 N4 110.4(8) . .
C36 N4 N3 106.9(8) . .
N6 N5 C50 109.1(8) . .
C51 N6 N5 110.5(8) . .
C52 N7 N8 111.9(8) . .
C54 N8 N7 104.0(9) . .
C70 N9 N10 109.0(8) . .
C72 N10 N9 107.8(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C12 F6 1.348(10) .
C12 C13 1.367(12) .
C12 C11 1.397(12) .
C11 C10 1.342(11) .
C11 F5 1.374(10) .
C10 C15 1.403(12) .
C10 C7 1.479(12) .
C7 C6 1.346(12) .
C7 C8 1.423(12) .
C6 C5 1.332(12) .
C6 F3 1.377(10) .
C5 F4 1.388(10) .
C5 C4 1.394(12) .
C4 C9 1.441(11) .
C4 C2 1.489(12) .
C2 C3 1.388(13) .
C2 C1 1.415(13) .
C1 N2 1.365(11) .
C3 N1 1.323(12) .
C14 C15 1.341(12) .
C14 F8 1.355(10) .
C14 C13 1.357(12) .
C15 F7 1.340(10) .
C17 C16 1.392(12) .
C17 C18 1.405(13) .
C19 C18 1.366(12) .
C19 C20 1.385(12) .
C20 C21 1.380(12) .
C20 C22 1.532(12) .
C21 C16 1.365(12) .
C22 C23 1.363(13) .
C22 C27 1.438(13) .
C23 C24 1.377(13) .
C23 F11 1.389(11) .
C24 C25 1.347(13) .
C24 F12 1.366(11) .
C25 C26 1.380(12) .
C25 C28 1.540(13) .
C26 F10 1.322(10) .
C26 C27 1.372(12) .
C27 F9 1.339(10) .
C28 C29 1.342(12) .
C28 C33 1.383(12) .
C29 F13 1.372(10) .
C29 C30 1.417(13) .
C31 C32 1.372(12) .
C31 C30 1.385(12) .
C31 C34 1.496(13) .
C32 F16 1.336(10) .
C32 C33 1.362(13) .
C33 F15 1.372(10) .
C34 C35 1.393(12) .
C34 C36 1.396(13) .
C35 N3 1.326(12) .
C36 N4 1.274(12) .
C37 C42 1.365(12) .
C37 C38 1.383(13) .
C37 C18 1.475(12) .
C38 F19 1.372(11) .
C38 C39 1.393(13) .
C39 C40 1.311(12) .
C39 F20 1.381(10) .
C40 C41 1.389(13) .
C40 C43 1.490(13) .
C41 F17 1.347(11) .
C41 C42 1.366(12) .
C42 F18 1.380(10) .
C43 C44 1.365(12) .
C43 C48 1.410(13) .
C44 F23 1.345(10) .
C44 C45 1.381(13) .
C45 F24 1.338(10) .
C45 C46 1.398(13) .
C46 C47 1.354(12) .
C46 C49 1.488(13) .
C47 F21 1.285(10) .
C47 C48 1.450(13) .
C48 F22 1.285(10) .
C49 C51 1.403(13) .
C49 C50 1.417(13) .
C50 N5 1.346(13) .
C51 N6 1.314(11) .
C52 N7 1.381(12) .
C52 C53 1.392(13) .
C53 C54 1.419(14) .
C53 C60 1.464(14) .
C54 N8 1.309(12) .
C55 C56 1.300(13) .
C55 F25 1.352(10) .
C55 C60 1.423(13) .
C56 F26 1.378(10) .
C56 C57 1.390(13) .
C57 C58 1.357(12) .
C57 C61 1.499(13) .
C58 C59 1.339(13) .
C58 F28 1.382(10) .
C59 F27 1.362(11) .
C59 C60 1.392(12) .
C61 C66 1.344(13) .
C61 C62 1.432(14) .
C62 C63 1.306(13) .
C62 F29 1.395(11) .
C63 C64 1.360(13) .
C63 F30 1.372(11) .
C64 C65 1.355(14) .
C64 C67 1.516(13) .
C65 F31 1.370(10) .
C65 C66 1.381(13) .
C66 F32 1.383(11) .
C67 C69 1.362(11) .
C67 C68 1.386(13) .
C68 C1Y 1.388(12) .
C69 C67 1.362(11) 10
C1Y C68 1.388(12) 10
C1Y C2Y 1.538(19) .
C2Y C3Y 1.21(2) .
C2Y C3Y 1.21(2) 10
C2Y C3YB 1.58(2) 10
C2Y C3YB 1.58(2) .
C3Y C3YB 1.32(2) .
C3Y F3Y 1.36(2) .
C3Y C4Y 1.44(2) .
C3Y C3Y 1.66(3) 10
C3Y C4YB 1.94(2) .
C4Y C5Y 1.253(19) .
C4Y C4YB 1.29(2) .
C4Y F4Y 1.32(2) .
C4Y C4Y 1.69(4) 10
C4Y C3YB 1.91(3) .
C5Y C4Y 1.253(19) 10
C5Y C6Y 1.487(18) .
C5Y C4YB 1.53(2) .
C5Y C4YB 1.53(2) 10
C6Y C7Y 1.23(2) .
C6Y C7Y 1.23(2) 10
C6Y C7YB 1.53(2) 10
C6Y C7YB 1.53(2) .
C7Y C7YB 0.69(2) .
C7Y C8Y 1.40(3) .
C7Y F7Y 1.41(2) .
C7Y C8YB 1.52(3) .
C7Y F7YB 1.803(19) .
C7Y C7Y 1.92(4) 10
C8Y C8YB 0.60(2) .
C8Y F8Y 1.29(2) .
C8Y C9Y 1.38(2) .
C8Y C7YB 1.49(3) .
C8Y F8YB 1.66(2) .
C9Y C8Y 1.38(2) 10
C9Y C8YB 1.39(2) 10
C9Y C8YB 1.39(2) .
C9Y C10Y 1.484(19) .
C10Y C11Y 1.394(13) 10
C10Y C11Y 1.394(13) .
F3Y F3XB 1.518(14) .
F4Y F4XB 1.277(13) .
F7Y F7YB 1.459(15) .
F7Y C7YB 1.53(2) .
F7Y F4YB 1.673(15) .
F8Y F8YB 1.332(14) .
F8Y C8YB 1.56(2) .
C3YB F3YB 1.32(2) .
C3YB C4YB 1.39(3) .
C4YB F4YB 1.33(2) .
C7YB F7YB 1.29(2) .
C7YB C8YB 1.35(3) .
C8YB F8YB 1.39(2) .
C11Y N1Y 1.311(12) .
N1Y N1Y 1.340(17) 10
C70 N9 1.291(11) .
C70 C71 1.422(13) .
C71 C72 1.362(13) .
C71 C73 1.478(13) .
C72 N10 1.351(12) .
C74 C75 1.322(12) .
C74 F39 1.362(10) .
C74 C73 1.422(13) .
C73 C78 1.336(13) .
C78 C77 1.394(12) .
C78 F37 1.394(10) .
C77 C76 1.337(12) .
C77 F38 1.371(10) .
C76 C75 1.405(12) .
C76 C79 1.464(12) .
C75 F40 1.350(10) .
C80 C79 1.363(12) .
C80 F41 1.366(11) .
C80 C81 1.488(13) .
C81 F42 1.333(10) .
C81 C82 1.373(13) .
C82 C83 1.388(12) .
C82 C85 1.465(12) .
C83 F44 1.335(10) .
C83 C84 1.375(12) .
C84 F43 1.335(10) .
C84 C79 1.395(13) .
C86 C85 1.346(11) .
C86 C1X 1.400(10) .
C87 C85 1.393(10) 10
C87 C85 1.393(10) .
C1X C86 1.400(10) 10
C1X C2X 1.507(14) .
C2X C3X 1.350(15) 10
C2X C3X 1.350(15) .
C2X C3XB 1.43(2) 10
C2X C3XB 1.43(2) .
C3X C3XB 1.31(2) .
C3X F3X 1.325(18) .
C3X C4X 1.396(17) .
C3X C3X 1.85(3) 10
C3X C4XB 1.93(2) .
C4X C5X 1.307(15) .
C4X C4XB 1.32(2) .
C4X F4X 1.336(19) .
C4X C4X 1.76(3) 10
C4X C3XB 1.90(2) .
C5X C4X 1.307(15) 10
C5X C4XB 1.43(2) 10
C5X C4XB 1.43(2) .
C5X C6X 1.464(15) .
C6X C7XB 1.34(2) 10
C6X C7XB 1.34(2) .
C6X C7X 1.466(17) .
C6X C7X 1.466(17) 10
C7X C7XB 0.67(2) .
C7X C8X 1.316(18) .
C7X F7X 1.44(2) .
C7X F7XB 1.55(2) .
C7X C8XB 1.57(3) .
C8X C8XB 0.69(2) .
C8X F8X 1.45(2) .
C8X C9X 1.473(17) .
C8X C7XB 1.48(3) .
C8X F8XB 1.54(2) .
C9X C8XB 1.27(2) .
C9X C8XB 1.27(2) 10
C9X C8X 1.473(17) 10
C9X C10X 1.499(15) .
C10X C11X 1.395(12) 10
C10X C11X 1.395(12) .
F7X F7XB 1.435(15) .
F7X C7XB 1.83(2) .
F8X F8XB 1.420(15) .
F8X C8XB 1.84(2) .
C3XB F3XB 1.36(2) .
C3XB C4XB 1.39(3) .
C3XB C3XB 2.00(3) 10
C4XB F4XB 1.27(2) .
C7XB F7XB 1.33(2) .
C7XB C8XB 1.43(3) .
C8XB F8XB 1.31(2) .
C8XB C8XB 1.99(5) 10
C11X N1X 1.300(12) .
N1X N1X 1.340(17) 10
F1 C9 1.331(10) .
F2 C8 1.328(10) .
C8 C9 1.316(12) .
C13 C16 1.502(12) .
F14 C30 1.348(10) .
N1 N2 1.326(10) .
N3 N4 1.400(11) .
N5 N6 1.316(11) .
N7 N8 1.412(11) .
N9 N10 1.369(11) .
