#------------------------------------------------------------------------------
#$Date: 2017-08-15 05:45:51 +0300 (Tue, 15 Aug 2017) $
#$Revision: 199757 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/39/7043969.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_7043969
loop_
_publ_author_name
'Manna, Utsab'
'Kayal, Santanu'
'Nayak, Biswajit'
'Das, Gopal'
_publ_section_title
;
 Systematic Size Mediated Trapping of Anions of Varied Dimensionality
 within Dimeric Capsular Assembly of a Flexible Neutral Bis-Urea Platform
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02308A
_journal_year                    2017
_chemical_formula_moiety         '2(C24 H14 F12 N4 O2), 2(C16 H36 N), C O3'
_chemical_formula_sum            'C81 H100 F24 N10 O7'
_chemical_formula_weight         1781.71
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-08-11 deposited with the CCDC.
2017-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6918(6)
_cell_length_b                   24.9364(16)
_cell_length_c                   40.194(3)
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      63.12
_cell_measurement_theta_min      2.82
_cell_volume                     8711.7(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.985
_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  0.2189
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            135729
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.397
_diffrn_reflns_theta_min         2.824
_exptl_absorpt_coefficient_mu    1.063
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_description       needle
_exptl_crystal_F_000             3712.0
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   0.817
_exptl_transmission_factor_min   0.788
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       0.00021(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         7901
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1402
_refine_ls_R_factor_gt           0.0811
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0650P)²+14.0930P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1716
_refine_ls_wR_factor_ref         0.2046
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4659
_reflns_number_total             7901
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt02308a2.cif
_cod_data_source_block           opda-dicf3-nco-TBACO3-5
_cod_database_code               7043969
_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+1/2, -y+1/2, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x-1/2, y, z-1/2'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
F2 F 0.9300(4) 0.34610(18) 0.42843(9) 0.1275(16) Uani 1 1 d . . . A 23
F1 F 1.1535(4) 0.31624(12) 0.42554(7) 0.0962(11) Uani 1 1 d . . . B 23
F3 F 1.1072(5) 0.38669(12) 0.45226(7) 0.1078(13) Uani 1 1 d . . . C 23
F5D F 0.9675(13) 0.14057(16) 0.47156(11) 0.156(3) Uani 0.8 1 d D . P D 1
F5E F 0.9010(7) 0.13691(14) 0.52147(14) 0.1013(16) Uani 0.8 1 d D . P D 1
F5F F 1.1317(6) 0.14092(15) 0.51052(19) 0.128(2) Uani 0.8 1 d D . P D 1
F23E F 0.3607(9) 0.14023(18) 0.78339(13) 0.110(2) Uani 0.75 1 d . . P E 1
F23D F 0.3148(7) 0.15271(18) 0.73226(16) 0.1246(18) Uani 0.75 1 d . . P E 1
F23F F 0.5396(6) 0.12757(15) 0.74732(18) 0.0921(17) Uani 0.75 1 d . . P E 1
F6 F 0.3726(4) 0.32170(15) 0.83761(7) 0.1042(12) Uani 1 1 d . . . . .
F5 F 0.6080(4) 0.30568(12) 0.84465(7) 0.0922(10) Uani 1 1 d . . . . .
F4 F 0.5420(5) 0.37686(11) 0.82075(7) 0.0985(12) Uani 1 1 d . . . . .
O1 O 0.9625(4) 0.41073(11) 0.55692(7) 0.0543(8) Uani 1 1 d . . . . .
O2 O 0.5967(4) 0.40638(12) 0.71354(8) 0.0627(9) Uani 1 1 d . . . . .
N1 N 0.9053(4) 0.32227(13) 0.56464(8) 0.0486(9) Uani 1 1 d . . . . .
H1N H 0.8758 0.2998 0.5796 0.058 Uiso 1 1 d R U . . .
N2 N 0.8395(4) 0.38257(13) 0.60410(8) 0.0480(9) Uani 1 1 d . . . . .
H2N H 0.8038 0.3548 0.6141 0.058 Uiso 1 1 d R U . . .
N3 N 0.7532(4) 0.37976(13) 0.67050(7) 0.0483(8) Uani 1 1 d . . . . .
H3N H 0.8011 0.3527 0.6621 0.058 Uiso 1 1 d R U . . .
N4 N 0.6421(5) 0.31714(14) 0.70375(8) 0.0595(10) Uani 1 1 d . . . . .
H4N H 0.6659 0.2955 0.6879 0.071 Uiso 1 1 d R U . . .
C1 C 1.0536(6) 0.33797(19) 0.44639(11) 0.0580(12) Uani 1 1 d . . . . .
C2 C 1.0236(5) 0.30547(16) 0.47656(10) 0.0455(10) Uani 1 1 d . . . . .
C3 C 1.0281(5) 0.25014(18) 0.47423(10) 0.0514(10) Uani 1 1 d . . . . .
H27 H 1.0546 0.2334 0.4544 0.062 Uiso 1 1 calc R U . . .
C4 C 0.9923(5) 0.22047(17) 0.50221(11) 0.0537(11) Uani 1 1 d . . . . .
C5 C 0.9975(7) 0.1605(2) 0.50057(13) 0.0700(14) Uani 1 1 d D . . . .
C6 C 0.9540(5) 0.24504(17) 0.53165(10) 0.0515(11) Uani 1 1 d . . . . .
H30 H 0.9305 0.2244 0.5502 0.062 Uiso 1 1 calc R U . . .
C7 C 0.9503(5) 0.30113(15) 0.53384(10) 0.0437(10) Uani 1 1 d . . . . .
C8 C 0.9861(5) 0.33153(16) 0.50588(9) 0.0439(10) Uani 1 1 d . . . . .
H32 H 0.9850 0.3688 0.5069 0.053 Uiso 1 1 calc R U . . .
C9 C 0.9064(4) 0.37480(16) 0.57368(9) 0.0407(9) Uani 1 1 d . . . . .
C10 C 0.8256(4) 0.43152(15) 0.62175(9) 0.0389(9) Uani 1 1 d . . . . .
C11 C 0.8487(4) 0.48138(16) 0.60689(10) 0.0417(9) Uani 1 1 d . . . . .
H35 H 0.8723 0.4832 0.5844 0.050 Uiso 1 1 calc R U . . .
C12 C 0.8371(4) 0.52825(16) 0.62513(10) 0.0447(10) Uani 1 1 d . . . . .
H36 H 0.8531 0.5612 0.6148 0.054 Uiso 1 1 calc R U . . .
C13 C 0.8020(5) 0.52633(17) 0.65849(10) 0.0477(10) Uani 1 1 d . . . . .
H37 H 0.7967 0.5578 0.6709 0.057 Uiso 1 1 calc R U . . .
C14 C 0.7746(5) 0.47735(16) 0.67354(10) 0.0483(10) Uani 1 1 d . . . . .
H38 H 0.7497 0.4762 0.6960 0.058 Uiso 1 1 calc R U . . .
C15 C 0.7839(4) 0.42993(16) 0.65556(9) 0.0395(9) Uani 1 1 d . . . . .
C16 C 0.6592(5) 0.37140(17) 0.69755(10) 0.0485(10) Uani 1 1 d . . . . .
C17 C 0.5784(5) 0.29534(17) 0.73230(10) 0.0508(11) Uani 1 1 d . . . . .
C18 C 0.5682(5) 0.32278(17) 0.76264(10) 0.0487(10) Uani 1 1 d . . . . .
H42 H 0.5980 0.3585 0.7640 0.058 Uiso 1 1 calc R U . . .
C19 C 0.5137(5) 0.29652(17) 0.79032(10) 0.0507(11) Uani 1 1 d . . . . .
C20 C 0.5071(6) 0.32531(19) 0.82289(12) 0.0585(12) Uani 1 1 d . . . . .
C21 C 0.4669(5) 0.24327(18) 0.78915(11) 0.0568(12) Uani 1 1 d . . . . .
H45 H 0.4307 0.2260 0.8081 0.068 Uiso 1 1 calc R U . . .
C22 C 0.4755(5) 0.21658(18) 0.75905(12) 0.0614(13) Uani 1 1 d D . . . .
C24 C 0.5293(6) 0.24177(18) 0.73096(11) 0.0609(13) Uani 1 1 d . . . . .
H47 H 0.5333 0.2232 0.7109 0.073 Uiso 1 1 calc R U . . .
C23B C 0.4191(9) 0.1597(3) 0.7550(2) 0.0621(18) Uiso 0.75 1 d D . P E 1
O4 O 0.8369(5) 0.28259(17) 0.64783(9) 0.1075(16) Uani 1 1 d . . . F 2
O3 O 0.7500 0.2500 0.60109(12) 0.109(2) Uani 1 2 d S T P F 2
C41 C 0.7500 0.2500 0.63276(17) 0.070(2) Uani 1 2 d S T P F 2
N5 N 0.3280(3) 0.49398(12) 0.61319(8) 0.0402(8) Uani 1 1 d . . . G 2
C29 C 0.4500(4) 0.53690(16) 0.61505(10) 0.0432(10) Uani 1 1 d . . . G 2
H49A H 0.5176 0.5330 0.5960 0.052 Uiso 1 1 calc R U . G 2
H49B H 0.5113 0.5308 0.6349 0.052 Uiso 1 1 calc R U . G 2
C30 C 0.3914(5) 0.59424(17) 0.61583(11) 0.0517(11) Uani 1 1 d . . . G 2
H50A H 0.3292 0.6011 0.5962 0.062 Uiso 1 1 calc R U . G 2
H50B H 0.3272 0.5994 0.6353 0.062 Uiso 1 1 calc R U . G 2
C31 C 0.5251(5) 0.63316(18) 0.61676(12) 0.0614(12) Uani 1 1 d . . . G 2
H51A H 0.5863 0.6263 0.6365 0.074 Uiso 1 1 calc R U . G 2
H51B H 0.5900 0.6272 0.5975 0.074 Uiso 1 1 calc R U . G 2
C32 C 0.4727(6) 0.69083(19) 0.61705(13) 0.0738(15) Uani 1 1 d . . . G 2
H52A H 0.4153 0.6977 0.6370 0.111 Uiso 1 1 d R U . G 2
H52B H 0.4086 0.6975 0.5980 0.111 Uiso 1 1 d R U . G 2
H52C H 0.5608 0.7140 0.6163 0.111 Uiso 1 1 d R U . G 2
C25 C 0.2229(4) 0.49678(16) 0.64347(9) 0.0427(10) Uani 1 1 d . . . G 2
H53A H 0.1652 0.5300 0.6424 0.051 Uiso 1 1 calc R U . G 2
H53B H 0.1495 0.4676 0.6421 0.051 Uiso 1 1 calc R U . G 2
C26 C 0.3017(5) 0.49395(18) 0.67706(10) 0.0512(11) Uani 1 1 d . . . G 2
H54A H 0.3721 0.4638 0.6774 0.061 Uiso 1 1 calc R U . G 2
H54B H 0.3608 0.5264 0.6807 0.061 Uiso 1 1 calc R U . G 2
C27 C 0.1838(5) 0.48765(19) 0.70452(10) 0.0553(11) Uani 1 1 d . . . G 2
H55A H 0.1133 0.5178 0.7038 0.066 Uiso 1 1 calc R U . G 2
H55B H 0.1248 0.4552 0.7006 0.066 Uiso 1 1 calc R U . G 2
C28 C 0.2560(6) 0.4847(2) 0.73865(10) 0.0668(13) Uani 1 1 d . . . G 2
H56A H 0.3069 0.5179 0.7435 0.100 Uiso 1 1 d R U . G 2
H56B H 0.3294 0.4560 0.7392 0.100 Uiso 1 1 d R U . G 2
H56C H 0.1774 0.4783 0.7550 0.100 Uiso 1 1 d R U . G 2
C37 C 0.4112(5) 0.44018(16) 0.61207(11) 0.0476(10) Uani 1 1 d . . . G 2
H57A H 0.4883 0.4417 0.5947 0.057 Uiso 1 1 calc R U . G 2
H57B H 0.4649 0.4353 0.6330 0.057 Uiso 1 1 calc R U . G 2
C38 C 0.3111(6) 0.39142(18) 0.60603(14) 0.0710(14) Uani 1 1 d D . . . .
H58A H 0.2717 0.3922 0.5835 0.085 Uiso 1 1 d R U . G .
H58B H 0.2243 0.3919 0.6212 0.085 Uiso 1 1 d R U . . .
C39B C 0.384(3) 0.3402(4) 0.6150(4) 0.071(2) Uiso 0.48(5) 1 d D . P G 1
H59A H 0.3479 0.3124 0.6000 0.085 Uiso 0.48(5) 1 calc R U P G 1
H59B H 0.4942 0.3433 0.6126 0.085 Uiso 0.48(5) 1 calc R U P G 1
C40A C 0.3289(12) 0.2899(3) 0.6059(3) 0.081(3) Uani 0.5 1 d D . P G 2
H60A H 0.3997 0.2605 0.6076 0.122 Uiso 0.5 1 calc R U P G 2
H60B H 0.2548 0.2877 0.6235 0.122 Uiso 0.5 1 calc R U P G 2
H60C H 0.2769 0.2883 0.5848 0.122 Uiso 0.5 1 calc R U P G 2
C33 C 0.2288(4) 0.50091(16) 0.58249(9) 0.0411(9) Uani 1 1 d . . . . .
H61A H 0.1521 0.4726 0.5824 0.049 Uiso 1 1 calc R U . G 2
H61B H 0.1745 0.5348 0.5844 0.049 Uiso 1 1 calc R U . G 2
C34 C 0.3112(4) 0.50008(17) 0.54962(9) 0.0445(10) Uani 1 1 d . . . . .
H62A H 0.3672 0.4666 0.5474 0.053 Uiso 1 1 calc R U . . .
H62B H 0.3850 0.5292 0.5488 0.053 Uiso 1 1 calc R U . . .
C35 C 0.1990(5) 0.5057(2) 0.52117(10) 0.0560(12) Uani 1 1 d . . . . .
H63A H 0.1483 0.5402 0.5228 0.067 Uiso 1 1 calc R U . . .
H63B H 0.1208 0.4781 0.5231 0.067 Uiso 1 1 calc R U . . .
C36 C 0.2754(5) 0.50109(19) 0.48745(10) 0.0591(12) Uani 1 1 d . . . . .
H64A H 0.3296 0.4676 0.4861 0.089 Uiso 1 1 d R U . . .
H64B H 0.3467 0.5301 0.4846 0.089 Uiso 1 1 d R U . . .
H64C H 0.1985 0.5026 0.4703 0.089 Uiso 1 1 d R U . . .
C40B C 0.3474(17) 0.3251(5) 0.6491(3) 0.104(4) Uani 0.5 1 d D . P G 1
H80A H 0.3962 0.2915 0.6543 0.156 Uiso 0.5 1 calc R U P G 1
H80B H 0.3842 0.3523 0.6641 0.156 Uiso 0.5 1 calc R U P G 1
H80C H 0.2381 0.3214 0.6516 0.156 Uiso 0.5 1 calc R U P G 1
F23A F 0.528(2) 0.1306(6) 0.7872(5) 0.1246(18) Uani 0.25 1 d . . P E 2
F23B F 0.3148(19) 0.1454(7) 0.7652(5) 0.084(5) Uiso 0.25 1 d . . P E 2
F23C F 0.475(2) 0.1324(8) 0.7332(5) 0.099(7) Uiso 0.25 1 d . . P E 2
C23A C 0.475(3) 0.1552(6) 0.7644(6) 0.0621(18) Uiso 0.25 1 d D . P E 2
F5A F 1.1045(18) 0.1457(6) 0.4803(4) 0.067(4) Uiso 0.2 1 d D . P D 2
F5B F 0.8735(18) 0.1422(8) 0.4865(5) 0.088(6) Uiso 0.2 1 d D . P D 2
F5C F 1.005(3) 0.1356(8) 0.5285(4) 0.102(7) Uiso 0.2 1 d D . P D 2
C39A C 0.415(2) 0.3415(4) 0.6085(6) 0.071(2) Uiso 0.52(5) 1 d D . P G 2
H59C H 0.4908 0.3429 0.5909 0.085 Uiso 0.52(5) 1 calc R U P G 2
H59D H 0.4687 0.3423 0.6296 0.085 Uiso 0.52(5) 1 calc R U P G 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'
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
C9 N1 C7 126.6(3) .
C9 N1 H1N 116.1 .
C7 N1 H1N 117.2 .
C9 N2 C10 127.3(3) .
C9 N2 H2N 117.2 .
C10 N2 H2N 115.4 .
C16 N3 C15 125.6(3) .
C16 N3 H3N 118.5 .
C15 N3 H3N 115.9 .
C16 N4 C17 125.2(4) .
C16 N4 H4N 117.0 .
C17 N4 H4N 117.6 .
F2 C1 F3 104.2(4) .
F2 C1 F1 104.6(4) .
F3 C1 F1 104.9(4) .
F2 C1 C2 113.1(4) .
F3 C1 C2 114.7(4) .
F1 C1 C2 114.2(4) .
C3 C2 C8 122.2(4) .
C3 C2 C1 119.0(4) .
C8 C2 C1 118.8(4) .
C4 C3 C2 118.2(4) .
C4 C3 H27 120.9 .
C2 C3 H27 120.9 .
C6 C4 C3 121.1(4) .
C6 C4 C5 119.4(4) .
C3 C4 C5 119.5(4) .
F5C C5 F5A 112.3(14) .
F5C C5 F5B 104.6(14) .
F5A C5 F5B 102.9(12) .
F5D C5 F5E 105.8(6) .
F5D C5 F5F 108.0(6) .
F5E C5 F5F 101.7(5) .
F5C C5 C4 116.5(11) .
F5A C5 C4 109.6(8) .
F5D C5 C4 114.6(5) .
F5B C5 C4 110.1(10) .
F5E C5 C4 113.3(4) .
F5F C5 C4 112.4(5) .
C4 C6 C7 120.3(4) .
C4 C6 H30 119.8 .
C7 C6 H30 119.8 .
C8 C7 N1 124.8(4) .
C8 C7 C6 119.2(4) .
N1 C7 C6 115.9(3) .
C2 C8 C7 119.0(4) .
C2 C8 H32 120.5 .
C7 C8 H32 120.5 .
O1 C9 N1 124.2(4) .
O1 C9 N2 123.9(4) .
N1 C9 N2 111.9(3) .
C11 C10 C15 118.4(4) .
C11 C10 N2 122.8(3) .
C15 C10 N2 118.8(3) .
C12 C11 C10 121.1(4) .
C12 C11 H35 119.5 .
C10 C11 H35 119.5 .
C13 C12 C11 120.2(4) .
C13 C12 H36 119.9 .
C11 C12 H36 119.9 .
C12 C13 C14 119.7(4) .
C12 C13 H37 120.2 .
C14 C13 H37 120.2 .
C13 C14 C15 121.0(4) .
C13 C14 H38 119.5 .
C15 C14 H38 119.5 .
C14 C15 C10 119.6(4) .
C14 C15 N3 121.5(3) .
C10 C15 N3 118.9(3) .
O2 C16 N3 125.2(4) .
O2 C16 N4 124.0(4) .
N3 C16 N4 110.7(4) .
N4 C17 C18 123.7(4) .
N4 C17 C24 117.6(4) .
C18 C17 C24 118.6(4) .
C19 C18 C17 119.6(4) .
C19 C18 H42 120.2 .
C17 C18 H42 120.2 .
C18 C19 C21 121.9(4) .
C18 C19 C20 119.6(4) .
C21 C19 C20 118.5(4) .
F6 C20 F4 107.4(4) .
F6 C20 F5 105.4(4) .
F4 C20 F5 104.4(4) .
F6 C20 C19 113.3(4) .
F4 C20 C19 113.6(4) .
F5 C20 C19 111.9(4) .
C22 C21 C19 118.3(4) .
C22 C21 H45 120.9 .
C19 C21 H45 120.9 .
C24 C22 C21 121.1(4) .
C24 C22 C23B 116.8(5) .
C21 C22 C23B 122.0(5) .
C24 C22 C23A 124.6(10) .
C21 C22 C23A 110.8(10) .
C22 C24 C17 120.5(4) .
C22 C24 H47 119.8 .
C17 C24 H47 119.8 .
F23D C23B F23E 106.6(7) .
F23D C23B F23F 107.6(7) .
F23E C23B F23F 105.8(6) .
F23D C23B C22 115.4(6) .
F23E C23B C22 111.7(6) .
F23F C23B C22 109.2(6) .
O4 C41 O4 122.8(7) 2_655
O4 C41 O3 118.6(4) 2_655
O4 C41 O3 118.6(4) .
C29 N5 C33 111.1(3) .
C29 N5 C25 110.5(3) .
C33 N5 C25 107.7(3) .
C29 N5 C37 107.0(3) .
C33 N5 C37 110.3(3) .
C25 N5 C37 110.4(3) .
N5 C29 C30 115.7(3) .
N5 C29 H49A 108.4 .
C30 C29 H49A 108.4 .
N5 C29 H49B 108.4 .
C30 C29 H49B 108.4 .
H49A C29 H49B 107.4 .
C31 C30 C29 110.2(3) .
C31 C30 H50A 109.6 .
C29 C30 H50A 109.6 .
C31 C30 H50B 109.6 .
C29 C30 H50B 109.6 .
H50A C30 H50B 108.1 .
C32 C31 C30 112.3(4) .
C32 C31 H51A 109.1 .
C30 C31 H51A 109.1 .
C32 C31 H51B 109.1 .
C30 C31 H51B 109.1 .
H51A C31 H51B 107.9 .
C31 C32 H52A 109.5 .
C31 C32 H52B 109.5 .
H52A C32 H52B 109.5 .
C31 C32 H52C 109.4 .
H52A C32 H52C 109.5 .
H52B C32 H52C 109.5 .
C26 C25 N5 116.0(3) .
C26 C25 H53A 108.3 .
N5 C25 H53A 108.3 .
C26 C25 H53B 108.3 .
N5 C25 H53B 108.3 .
H53A C25 H53B 107.4 .
C27 C26 C25 110.4(3) .
C27 C26 H54A 109.6 .
C25 C26 H54A 109.6 .
C27 C26 H54B 109.6 .
C25 C26 H54B 109.6 .
H54A C26 H54B 108.1 .
C28 C27 C26 112.7(4) .
C28 C27 H55A 109.0 .
C26 C27 H55A 109.0 .
C28 C27 H55B 109.0 .
C26 C27 H55B 109.0 .
H55A C27 H55B 107.8 .
C27 C28 H56A 109.5 .
C27 C28 H56B 109.5 .
H56A C28 H56B 109.5 .
C27 C28 H56C 109.4 .
H56A C28 H56C 109.5 .
H56B C28 H56C 109.5 .
C38 C37 N5 116.0(3) .
C38 C37 H57A 108.3 .
N5 C37 H57A 108.3 .
C38 C37 H57B 108.3 .
N5 C37 H57B 108.3 .
H57A C37 H57B 107.4 .
C37 C38 C39A 107.7(6) .
C39B C38 H58A 113.5 .
C37 C38 H58A 109.7 .
C39A C38 H58A 106.3 .
C39B C38 H58B 100.9 .
C37 C38 H58B 109.7 .
C39A C38 H58B 115.1 .
H58A C38 H58B 108.2 .
C40B C39B C38 111.4(13) .
C40B C39B H59A 109.3 .
C38 C39B H59A 109.3 .
C40B C39B H59B 109.3 .
C38 C39B H59B 109.3 .
H59A C39B H59B 108.0 .
C39A C40A H60A 109.5 .
C39A C40A H60B 109.5 .
H60A C40A H60B 109.5 .
C39A C40A H60C 109.5 .
H60A C40A H60C 109.5 .
H60B C40A H60C 109.5 .
C34 C33 N5 116.3(3) .
C34 C33 H61A 108.2 .
N5 C33 H61A 108.2 .
C34 C33 H61B 108.2 .
N5 C33 H61B 108.2 .
H61A C33 H61B 107.4 .
C33 C34 C35 110.9(3) .
C33 C34 H62A 109.5 .
C35 C34 H62A 109.5 .
C33 C34 H62B 109.5 .
C35 C34 H62B 109.5 .
H62A C34 H62B 108.0 .
C34 C35 C36 112.8(4) .
C34 C35 H63A 109.0 .
C36 C35 H63A 109.0 .
C34 C35 H63B 109.0 .
C36 C35 H63B 109.0 .
H63A C35 H63B 107.8 .
C35 C36 H64A 109.4 .
C35 C36 H64B 109.5 .
H64A C36 H64B 109.5 .
C35 C36 H64C 109.5 .
H64A C36 H64C 109.5 .
H64B C36 H64C 109.5 .
C39B C40B H80A 109.5 .
C39B C40B H80B 109.5 .
H80A C40B H80B 109.5 .
C39B C40B H80C 109.5 .
H80A C40B H80C 109.5 .
H80B C40B H80C 109.5 .
F23A C23A F23C 119(2) .
F23A C23A F23B 106(2) .
F23C C23A F23B 87.3(18) .
F23A C23A C22 127.7(19) .
F23C C23A C22 106.5(16) .
F23B C23A C22 100.3(15) .
C40A C39A C38 113.7(11) .
C40A C39A H59C 108.8 .
C38 C39A H59C 108.8 .
C40A C39A H59D 108.8 .
C38 C39A H59D 108.8 .
H59C C39A H59D 107.7 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
F2 C1 1.310(6) .
F1 C1 1.323(5) .
F3 C1 1.323(5) .
F5D C5 1.294(6) .
F5E C5 1.325(6) .
F5F C5 1.326(7) .
F23E C23B 1.341(9) .
F23D C23B 1.298(8) .
F23F C23B 1.354(9) .
F6 C20 1.313(5) .
F5 C20 1.332(5) .
F4 C20 1.323(5) .
O1 C9 1.222(4) .
O2 C16 1.212(5) .
N1 C9 1.359(5) .
N1 C7 1.401(5) .
N1 H1N 0.8613 .
N2 C9 1.368(5) .
N2 C10 1.417(5) .
N2 H2N 0.8588 .
N3 C16 1.376(5) .
N3 C15 1.413(5) .
N3 H3N 0.8605 .
N4 C16 1.384(5) .
N4 C17 1.385(5) .
N4 H4N 0.8603 .
C1 C2 1.482(6) .
C2 C3 1.384(6) .
C2 C8 1.384(5) .
C3 C4 1.382(6) .
C3 H27 0.9300 .
C4 C6 1.373(5) .
C4 C5 1.498(6) .
C5 F5C 1.283(13) .
C5 F5A 1.291(12) .
C5 F5B 1.300(13) .
C6 C7 1.402(5) .
C6 H30 0.9300 .
C7 C8 1.391(5) .
C8 H32 0.9300 .
C10 C11 1.394(5) .
C10 C15 1.407(5) .
C11 C12 1.383(5) .
C11 H35 0.9300 .
C12 C13 1.376(5) .
C12 H36 0.9300 .
C13 C14 1.383(5) .
C13 H37 0.9300 .
C14 C15 1.388(5) .
C14 H38 0.9300 .
C17 C18 1.401(5) .
C17 C24 1.404(6) .
C18 C19 1.375(5) .
C18 H42 0.9300 .
C19 C21 1.390(6) .
C19 C20 1.494(6) .
C21 C22 1.383(6) .
C21 H45 0.9300 .
C22 C24 1.374(6) .
C22 C23B 1.511(8) .
C22 C23A 1.544(16) .
C24 H47 0.9300 .
O4 C41 1.264(4) .
O3 C41 1.273(7) .
C41 O4 1.264(4) 2_655
N5 C29 1.508(5) .
N5 C33 1.515(4) .
N5 C25 1.524(5) .
N5 C37 1.525(5) .
C29 C30 1.518(6) .
C29 H49A 0.9700 .
C29 H49B 0.9700 .
C30 C31 1.515(6) .
C30 H50A 0.9700 .
C30 H50B 0.9700 .
C31 C32 1.509(6) .
C31 H51A 0.9700 .
C31 H51B 0.9700 .
C32 H52A 0.9601 .
C32 H52B 0.9597 .
C32 H52C 0.9599 .
C25 C26 1.515(5) .
C25 H53A 0.9700 .
C25 H53B 0.9700 .
C26 C27 1.514(6) .
C26 H54A 0.9700 .
C26 H54B 0.9700 .
C27 C28 1.510(6) .
C27 H55A 0.9700 .
C27 H55B 0.9700 .
C28 H56A 0.9600 .
C28 H56B 0.9599 .
C28 H56C 0.9602 .
C37 C38 1.515(6) .
C37 H57A 0.9700 .
C37 H57B 0.9700 .
C38 C39B 1.469(11) .
C38 C39A 1.539(11) .
C38 H58A 0.9702 .
C38 H58B 0.9700 .
C39B C40B 1.455(14) .
C39B H59A 0.9700 .
C39B H59B 0.9700 .
C40A C39A 1.489(14) .
C40A H60A 0.9600 .
C40A H60B 0.9600 .
C40A H60C 0.9600 .
C33 C34 1.503(5) .
C33 H61A 0.9700 .
C33 H61B 0.9700 .
C34 C35 1.509(5) .
C34 H62A 0.9700 .
C34 H62B 0.9700 .
C35 C36 1.513(5) .
C35 H63A 0.9700 .
C35 H63B 0.9700 .
C36 H64A 0.9598 .
C36 H64B 0.9601 .
C36 H64C 0.9599 .
C40B H80A 0.9600 .
C40B H80B 0.9600 .
C40B H80C 0.9600 .
F23A C23A 1.20(2) .
F23B C23A 1.41(3) .
F23C C23A 1.38(3) .
C39A H59C 0.9700 .
C39A H59D 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
F2 C1 C2 C3 86.5(5)
F3 C1 C2 C3 -154.2(4)
F1 C1 C2 C3 -33.0(6)
F2 C1 C2 C8 -91.1(5)
F3 C1 C2 C8 28.2(6)
F1 C1 C2 C8 149.4(4)
C8 C2 C3 C4 0.7(7)
C1 C2 C3 C4 -176.8(4)
C2 C3 C4 C6 -0.4(7)
C2 C3 C4 C5 -179.4(4)
C6 C4 C5 F5C -17.4(16)
C3 C4 C5 F5C 161.6(14)
C6 C4 C5 F5A -146.2(10)
C3 C4 C5 F5A 32.9(12)
C6 C4 C5 F5D 151.2(7)
C3 C4 C5 F5D -29.7(9)
C6 C4 C5 F5B 101.4(12)
C3 C4 C5 F5B -79.6(12)
C6 C4 C5 F5E 29.6(8)
C3 C4 C5 F5E -151.4(6)
C6 C4 C5 F5F -85.0(7)
C3 C4 C5 F5F 94.0(6)
C3 C4 C6 C7 0.2(7)
C5 C4 C6 C7 179.2(4)
C9 N1 C7 C8 -8.3(7)
C9 N1 C7 C6 173.6(4)
C4 C6 C7 C8 -0.2(7)
C4 C6 C7 N1 178.1(4)
C3 C2 C8 C7 -0.7(6)
C1 C2 C8 C7 176.8(4)
N1 C7 C8 C2 -177.7(4)
C6 C7 C8 C2 0.4(6)
C7 N1 C9 O1 -7.9(7)
C7 N1 C9 N2 173.2(4)
C10 N2 C9 O1 -1.4(7)
C10 N2 C9 N1 177.5(4)
C9 N2 C10 C11 15.0(6)
C9 N2 C10 C15 -166.2(4)
C15 C10 C11 C12 2.5(5)
N2 C10 C11 C12 -178.7(4)
C10 C11 C12 C13 -0.1(6)
C11 C12 C13 C14 -1.6(6)
C12 C13 C14 C15 0.8(6)
C13 C14 C15 C10 1.7(6)
C13 C14 C15 N3 -178.7(4)
C11 C10 C15 C14 -3.3(5)
N2 C10 C15 C14 177.9(4)
C11 C10 C15 N3 177.1(3)
N2 C10 C15 N3 -1.7(5)
C16 N3 C15 C14 26.6(6)
C16 N3 C15 C10 -153.8(4)
C15 N3 C16 O2 -4.6(7)
C15 N3 C16 N4 174.0(4)
C17 N4 C16 O2 -13.6(7)
C17 N4 C16 N3 167.8(4)
C16 N4 C17 C18 -21.4(7)
C16 N4 C17 C24 162.2(4)
N4 C17 C18 C19 -175.1(4)
C24 C17 C18 C19 1.3(7)
C17 C18 C19 C21 -0.5(7)
C17 C18 C19 C20 178.2(4)
C18 C19 C20 F6 129.5(5)
C21 C19 C20 F6 -51.7(6)
C18 C19 C20 F4 6.5(6)
C21 C19 C20 F4 -174.7(4)
C18 C19 C20 F5 -111.5(5)
C21 C19 C20 F5 67.3(6)
C18 C19 C21 C22 -0.3(7)
C20 C19 C21 C22 -179.0(4)
C19 C21 C22 C24 0.3(7)
C19 C21 C22 C23B -176.6(5)
C19 C21 C22 C23A 160.2(11)
C21 C22 C24 C17 0.6(8)
C23B C22 C24 C17 177.6(5)
C23A C22 C24 C17 -156.5(12)
N4 C17 C24 C22 175.3(5)
C18 C17 C24 C22 -1.4(7)
C24 C22 C23B F23D -54.2(9)
C21 C22 C23B F23D 122.8(7)
C24 C22 C23B F23E -176.2(6)
C21 C22 C23B F23E 0.8(10)
C24 C22 C23B F23F 67.1(8)
C21 C22 C23B F23F -116.0(7)
C33 N5 C29 C30 58.6(4)
C25 N5 C29 C30 -60.8(4)
C37 N5 C29 C30 179.0(3)
N5 C29 C30 C31 -178.5(3)
C29 C30 C31 C32 179.1(4)
C29 N5 C25 C26 -55.1(4)
C33 N5 C25 C26 -176.5(3)
C37 N5 C25 C26 63.1(4)
N5 C25 C26 C27 -170.4(3)
C25 C26 C27 C28 -179.9(4)
C29 N5 C37 C38 -173.0(4)
C33 N5 C37 C38 -52.1(5)
C25 N5 C37 C38 66.7(4)
N5 C37 C38 C39A -175.8(10)
C29 N5 C33 C34 58.2(4)
C25 N5 C33 C34 179.3(3)
C37 N5 C33 C34 -60.3(4)
N5 C33 C34 C35 178.3(3)
C33 C34 C35 C36 -175.9(4)
C24 C22 C23A F23A 126(3)
C21 C22 C23A F23A -33(3)
C24 C22 C23A F23C -24(2)
C21 C22 C23A F23C 176.9(15)
C24 C22 C23A F23B -114.3(15)
C21 C22 C23A F23B 86.6(16)
C37 C38 C39A C40A 175.2(14)
