#------------------------------------------------------------------------------
#$Date: 2019-12-11 10:57:12 +0200 (Wed, 11 Dec 2019) $
#$Revision: 244981 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/64/1556489.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_1556489
loop_
_publ_author_name
'Rosca, S.-C.'
'Roueindeji, H.'
'Dorcet, V.'
'Roisnel, T.'
'Carpentier, J.-F.'
'Sarazin, Y.'
_publ_section_title
;
 K+...Cpi and K+...F Non-Covalent Interactions in pi-Functionalized
 Potassium Fluoroalkoxides
;
_journal_name_full               Inorganics
_journal_page_first              13
_journal_paper_doi               10.3390/inorganics5010013
_journal_volume                  5
_journal_year                    2017
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C32 H48 F24 K4 N4 O4'
_chemical_formula_sum            'C32 H48 F24 K4 N4 O4'
_chemical_formula_weight         1165.14
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 108.265(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.9136(8)
_cell_length_b                   10.7740(5)
_cell_length_c                   24.7556(9)
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.50
_cell_measurement_wavelength     0.71073
_cell_volume                     4790.4(4)
_computing_cell_refinement       'APEX2 (Bruker, 2014); SAINT (Bruker, 2014)'
_computing_data_collection
'SAINT (Bruker, 2014); XPREP (Sheldrick, 2014)'
_computing_data_reduction
'SAINT (Bruker, 2014); XPREP (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'CRYSCALc (T. Roisnel, local program, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            57371
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         2.953
_exptl_absorpt_coefficient_mu    0.505
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_description       prism
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.844
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         10958
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0554P)²+2.6687P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1166
_reflns_number_gt                8014
_reflns_number_total             10958
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            Complex_4_SR681_CIFfile.cif
_cod_data_source_block           SR681
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_space_group_crystal_system' value 'Monoclinic' was
changed to 'monoclinic' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1556489
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.52069(3) 0.50232(4) 0.72395(2) 0.02453(11) Uani 1 d . . .
K2 K 0.31255(3) 0.57554(5) 0.66815(2) 0.02801(12) Uani 1 d . . .
K3 K 0.38695(3) 0.25838(4) 0.62506(2) 0.02766(12) Uani 1 d . . .
K4 K 0.42948(3) 0.56679(4) 0.56376(2) 0.02642(11) Uani 1 d . . .
O1 O 0.43726(9) 0.67433(13) 0.66341(7) 0.0257(3) Uani 1 d . . .
N1 N 0.51313(12) 0.75784(17) 0.77882(9) 0.0308(4) Uani 1 d . . .
C1 C 0.45922(14) 0.7933(2) 0.67296(10) 0.0291(5) Uani 1 d . . .
C2 C 0.39922(17) 0.8752(2) 0.63139(12) 0.0405(6) Uani 1 d . . .
C3 C 0.53322(16) 0.8117(2) 0.66016(12) 0.0373(6) Uani 1 d . . .
C4 C 0.46825(16) 0.8413(2) 0.73422(11) 0.0377(6) Uani 1 d . . .
H4A H 0.4921 0.9242 0.7391 0.045 Uiso 1 calc R U .
H4B H 0.4183 0.8508 0.7387 0.045 Uiso 1 calc R U .
C5 C 0.58147(17) 0.8188(3) 0.81538(13) 0.0491(7) Uani 1 d . . .
H5A H 0.5673 0.8862 0.8372 0.059 Uiso 1 calc R U .
H5B H 0.6081 0.8570 0.7909 0.059 Uiso 1 calc R U .
C6 C 0.63348(19) 0.7309(4) 0.85645(16) 0.0686(10) Uani 1 d . . .
H6A H 0.6109 0.7040 0.8851 0.103 Uiso 1 calc R U .
H6B H 0.6807 0.7731 0.8752 0.103 Uiso 1 calc R U .
H6C H 0.6427 0.6584 0.8357 0.103 Uiso 1 calc R U .
C7 C 0.46869(16) 0.7005(2) 0.81104(11) 0.0390(6) Uani 1 d . . .
H7A H 0.4984 0.6326 0.8343 0.047 Uiso 1 calc R U .
H7B H 0.4243 0.6623 0.7836 0.047 Uiso 1 calc R U .
C8 C 0.4422(2) 0.7854(3) 0.85046(14) 0.0592(9) Uani 1 d . . .
H8A H 0.4854 0.8164 0.8809 0.089 Uiso 1 calc R U .
H8B H 0.4098 0.7386 0.8671 0.089 Uiso 1 calc R U .
H8C H 0.4146 0.8556 0.8286 0.089 Uiso 1 calc R U .
F1 F 0.33392(10) 0.86144(17) 0.64046(7) 0.0542(5) Uani 1 d . . .
F2 F 0.41412(12) 0.99881(14) 0.63581(8) 0.0580(5) Uani 1 d . . .
F3 F 0.38788(10) 0.84589(15) 0.57677(7) 0.0503(4) Uani 1 d . . .
F4 F 0.55763(11) 0.92993(15) 0.66458(9) 0.0617(5) Uani 1 d . . .
F5 F 0.52902(9) 0.77435(16) 0.60718(7) 0.0487(4) Uani 1 d . . .
F6 F 0.58800(9) 0.74482(15) 0.69517(7) 0.0445(4) Uani 1 d . . .
O2 O 0.39476(9) 0.38031(14) 0.72517(6) 0.0257(3) Uani 1 d . . .
N2 N 0.43232(14) 0.2950(2) 0.87783(9) 0.0465(6) Uani 1 d D . .
C11 C 0.37756(12) 0.31995(19) 0.76791(9) 0.0222(4) Uani 1 d . . .
C12 C 0.30028(16) 0.3622(3) 0.76868(11) 0.0446(7) Uani 1 d . . .
C13 C 0.37426(17) 0.1790(2) 0.75591(11) 0.0403(6) Uani 1 d . . .
C14 C 0.43731(14) 0.3489(2) 0.82547(10) 0.0318(5) Uani 1 d . . .
H14A H 0.4861 0.3242 0.8219 0.038 Uiso 1 calc R U .
H14B H 0.4386 0.4402 0.8303 0.038 Uiso 1 calc R U .
C15A C 0.4928(3) 0.1945(6) 0.8965(2) 0.0468(15) Uani 0.693(8) d . . P
H15A H 0.4945 0.1458 0.8630 0.056 Uiso 0.693(8) calc R U P
H15B H 0.5420 0.2339 0.9136 0.056 Uiso 0.693(8) calc R U P
C16A C 0.4759(3) 0.1089(6) 0.9397(3) 0.077(2) Uani 0.693(8) d . . P
H16A H 0.4788 0.1559 0.9742 0.115 Uiso 0.693(8) calc R U P
H16B H 0.5123 0.0412 0.9491 0.115 Uiso 0.693(8) calc R U P
H16C H 0.4257 0.0744 0.9235 0.115 Uiso 0.693(8) calc R U P
C15B C 0.4893(8) 0.2295(13) 0.9164(5) 0.0468(15) Uani 0.307(8) d D . P
H15C H 0.4800 0.2259 0.9536 0.056 Uiso 0.307(8) calc R U P
H15D H 0.5371 0.2732 0.9220 0.056 Uiso 0.307(8) calc R U P
C16B C 0.4945(7) 0.1036(11) 0.8961(5) 0.061(4) Uani 0.307(8) d D . P
H16D H 0.4464 0.0616 0.8890 0.092 Uiso 0.307(8) calc R U P
H16E H 0.5330 0.0576 0.9250 0.092 Uiso 0.307(8) calc R U P
H16F H 0.5074 0.1071 0.8608 0.092 Uiso 0.307(8) calc R U P
C17A C 0.4459(7) 0.3868(13) 0.9226(4) 0.108(2) Uani 0.556(7) d . . P
H17A H 0.4667 0.3450 0.9598 0.129 Uiso 0.556(7) calc R U P
H17B H 0.4836 0.4466 0.9183 0.129 Uiso 0.556(7) calc R U P
C18A C 0.3820(6) 0.4518(10) 0.9222(3) 0.108(2) Uani 0.556(7) d . . P
H18A H 0.3444 0.4442 0.8848 0.161 Uiso 0.556(7) calc R U P
H18B H 0.3944 0.5396 0.9305 0.161 Uiso 0.556(7) calc R U P
H18C H 0.3623 0.4174 0.9513 0.161 Uiso 0.556(7) calc R U P
C17B C 0.4027(9) 0.3823(18) 0.9111(6) 0.108(2) Uani 0.444(7) d . . P
H17C H 0.3812 0.3354 0.9366 0.129 Uiso 0.444(7) calc R U P
H17D H 0.3626 0.4328 0.8851 0.129 Uiso 0.444(7) calc R U P
C18B C 0.4633(8) 0.4655(12) 0.9456(4) 0.108(2) Uani 0.444(7) d . . P
H18D H 0.5067 0.4155 0.9660 0.161 Uiso 0.444(7) calc R U P
H18E H 0.4457 0.5116 0.9730 0.161 Uiso 0.444(7) calc R U P
H18F H 0.4773 0.5240 0.9203 0.161 Uiso 0.444(7) calc R U P
F11 F 0.27385(10) 0.3046(2) 0.80623(8) 0.0688(6) Uani 1 d . . .
F12 F 0.30201(11) 0.4845(2) 0.78073(8) 0.0676(6) Uani 1 d . . .
F13 F 0.24831(9) 0.3514(2) 0.71818(8) 0.0744(7) Uani 1 d . . .
F14 F 0.35477(12) 0.10746(16) 0.79303(7) 0.0605(5) Uani 1 d . . .
F15 F 0.32611(12) 0.15133(16) 0.70418(7) 0.0610(5) Uani 1 d . . .
F16 F 0.44049(11) 0.13872(15) 0.75491(8) 0.0590(5) Uani 1 d . . .
O3 O 0.31411(8) 0.45038(15) 0.57361(6) 0.0270(3) Uani 1 d . . .
N3 N 0.27674(14) 0.2258(2) 0.50007(9) 0.0441(6) Uani 1 d D . .
C21 C 0.24591(13) 0.4332(2) 0.53590(9) 0.0302(5) Uani 1 d . . .
C22 C 0.19396(14) 0.3777(3) 0.56711(10) 0.0364(6) Uani 1 d . . .
C23 C 0.21574(15) 0.5613(3) 0.51118(11) 0.0400(6) Uani 1 d . . .
C24 C 0.24435(15) 0.3486(3) 0.48428(10) 0.0373(6) Uani 1 d . . .
H24A H 0.1920 0.3387 0.4599 0.045 Uiso 1 calc R U .
H24B H 0.2717 0.3909 0.4614 0.045 Uiso 1 calc R U .
C25A C 0.3330(4) 0.2089(6) 0.4660(3) 0.0381(16) Uani 0.601(8) d . . P
H25A H 0.3057 0.2133 0.4247 0.046 Uiso 0.601(8) calc R U P
H25B H 0.3695 0.2776 0.4754 0.046 Uiso 0.601(8) calc R U P
C26A C 0.3753(3) 0.0826(4) 0.4794(2) 0.0488(16) Uani 0.601(8) d . . P
H26A H 0.3982 0.0741 0.5206 0.073 Uiso 0.601(8) calc R U P
H26B H 0.4140 0.0801 0.4608 0.073 Uiso 0.601(8) calc R U P
H26C H 0.3401 0.0143 0.4652 0.073 Uiso 0.601(8) calc R U P
C25B C 0.3382(6) 0.1844(12) 0.4890(5) 0.056(3) Uani 0.399(8) d D . P
H25C H 0.3546 0.1058 0.5099 0.067 Uiso 0.399(8) calc R U P
H25D H 0.3787 0.2458 0.5034 0.067 Uiso 0.399(8) calc R U P
C26B C 0.3264(7) 0.1627(13) 0.4274(5) 0.099(5) Uani 0.399(8) d D . P
H26D H 0.2870 0.1008 0.4130 0.148 Uiso 0.399(8) calc R U P
H26E H 0.3727 0.1323 0.4222 0.148 Uiso 0.399(8) calc R U P
H26F H 0.3118 0.2407 0.4065 0.148 Uiso 0.399(8) calc R U P
C27A C 0.2203(2) 0.1275(3) 0.48865(16) 0.0644(10) Uani 0.438(7) d . . P
H27A H 0.1790 0.1616 0.5007 0.077 Uiso 0.438(7) calc R U P
H27B H 0.2008 0.1200 0.4467 0.077 Uiso 0.438(7) calc R U P
C28A C 0.2307(5) 0.0034(8) 0.5097(4) 0.075(3) Uani 0.438(7) d . . P
H28A H 0.2675 0.0384 0.4956 0.113 Uiso 0.438(7) calc R U P
H28B H 0.1833 -0.0415 0.4965 0.113 Uiso 0.438(7) calc R U P
H28C H 0.2485 0.0047 0.5514 0.113 Uiso 0.438(7) calc R U P
C27B C 0.2203(2) 0.1275(3) 0.48865(16) 0.0644(10) Uani 0.562(7) d . . P
H27C H 0.2439 0.0542 0.5112 0.077 Uiso 0.562(7) calc R U P
H27D H 0.1808 0.1559 0.5042 0.077 Uiso 0.562(7) calc R U P
C28B C 0.1850(4) 0.0867(6) 0.4332(2) 0.064(2) Uani 0.562(7) d . . P
H28D H 0.1636 0.1579 0.4090 0.096 Uiso 0.562(7) calc R U P
H28E H 0.1454 0.0281 0.4331 0.096 Uiso 0.562(7) calc R U P
H28F H 0.2214 0.0454 0.4185 0.096 Uiso 0.562(7) calc R U P
F21 F 0.12526(9) 0.34912(18) 0.53320(7) 0.0534(5) Uani 1 d . . .
F22 F 0.22295(9) 0.27464(15) 0.59553(6) 0.0446(4) Uani 1 d . . .
F23 F 0.18406(8) 0.45608(16) 0.60679(6) 0.0421(4) Uani 1 d . . .
F24 F 0.14650(10) 0.56040(19) 0.47392(8) 0.0629(5) Uani 1 d . . .
F25 F 0.21506(10) 0.64442(15) 0.55133(7) 0.0484(4) Uani 1 d . . .
F26 F 0.25976(10) 0.61028(16) 0.48346(7) 0.0507(4) Uani 1 d . . .
O4 O 0.51097(8) 0.37995(14) 0.62764(6) 0.0255(3) Uani 1 d . . .
N4 N 0.64329(11) 0.32610(18) 0.72799(8) 0.0272(4) Uani 1 d . . .
C31 C 0.57586(13) 0.3394(2) 0.62228(9) 0.0257(5) Uani 1 d . . .
C32 C 0.62131(14) 0.4514(2) 0.61218(10) 0.0318(5) Uani 1 d . . .
C33 C 0.55968(16) 0.2536(2) 0.56948(11) 0.0376(6) Uani 1 d . . .
C34 C 0.62386(13) 0.2598(2) 0.67352(10) 0.0283(5) Uani 1 d . . .
H34A H 0.5960 0.1836 0.6763 0.034 Uiso 1 calc R U .
H34B H 0.6702 0.2342 0.6661 0.034 Uiso 1 calc R U .
C35 C 0.72231(14) 0.3617(2) 0.74934(11) 0.0378(6) Uani 1 d . . .
H35A H 0.7389 0.3878 0.7169 0.045 Uiso 1 calc R U .
H35B H 0.7523 0.2886 0.7673 0.045 Uiso 1 calc R U .
C36 C 0.7362(2) 0.4657(4) 0.79204(14) 0.0617(9) Uani 1 d . . .
H36A H 0.7080 0.5392 0.7741 0.092 Uiso 1 calc R U .
H36B H 0.7895 0.4855 0.8054 0.092 Uiso 1 calc R U .
H36C H 0.7202 0.4401 0.8244 0.092 Uiso 1 calc R U .
C37 C 0.61779(14) 0.2609(2) 0.77093(10) 0.0315(5) Uani 1 d . . .
H37A H 0.5638 0.2443 0.7541 0.038 Uiso 1 calc R U .
H37B H 0.6239 0.3180 0.8034 0.038 Uiso 1 calc R U .
C38 C 0.65607(18) 0.1393(3) 0.79403(12) 0.0464(7) Uani 1 d . . .
H38A H 0.6505 0.0811 0.7626 0.070 Uiso 1 calc R U .
H38B H 0.6333 0.1039 0.8211 0.070 Uiso 1 calc R U .
H38C H 0.7091 0.1546 0.8133 0.070 Uiso 1 calc R U .
F31 F 0.68946(9) 0.42355(15) 0.60989(7) 0.0475(4) Uani 1 d . . .
F32 F 0.63079(9) 0.53626(13) 0.65296(6) 0.0379(3) Uani 1 d . . .
F33 F 0.58638(9) 0.51085(14) 0.56271(6) 0.0424(4) Uani 1 d . . .
F34 F 0.62019(11) 0.21624(19) 0.55683(8) 0.0654(5) Uani 1 d . . .
F35 F 0.51494(9) 0.30690(16) 0.52160(6) 0.0465(4) Uani 1 d . . .
F36 F 0.52373(11) 0.15098(14) 0.57679(7) 0.0525(4) Uani 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 K1 O4 88.72(5) . .
O1 K1 O2 88.59(5) . .
O4 K1 O2 87.48(5) . .
O1 K1 N4 143.57(5) . .
O4 K1 N4 63.33(5) . .
O2 K1 N4 111.47(5) . .
O1 K1 F6 58.70(5) . .
O4 K1 F6 97.43(5) . .
O2 K1 F6 146.62(5) . .
N4 K1 F6 100.05(5) . .
O1 K1 N1 60.85(5) . .
O4 K1 N1 145.98(5) . .
O2 K1 N1 105.27(5) . .
N4 K1 N1 134.13(6) . .
F6 K1 N1 55.04(5) . .
O1 K1 F32 89.05(4) . .
O4 K1 F32 55.37(4) . .
O2 K1 F32 142.82(4) . .
N4 K1 F32 56.37(4) . .
F6 K1 F32 51.54(4) . .
N1 K1 F32 105.80(5) . .
O1 K1 C37 166.83(6) . .
O4 K1 C37 78.12(5) . .
O2 K1 C37 90.46(6) . .
N4 K1 C37 27.44(5) . .
F6 K1 C37 122.89(6) . .
N1 K1 C37 131.84(6) . .
F32 K1 C37 83.79(5) . .
O1 K1 C7 70.82(6) . .
O4 K1 C7 157.30(6) . .
O2 K1 C7 82.44(6) . .
N4 K1 C7 139.36(6) . .
F6 K1 C7 80.59(5) . .
N1 K1 C7 25.57(6) . .
F32 K1 C7 131.14(5) . .
C37 K1 C7 122.06(6) . .
O1 K1 C1 20.02(5) . .
O4 K1 C1 101.57(5) . .
O2 K1 C1 104.30(5) . .
N4 K1 C1 139.79(5) . .
F6 K1 C1 42.33(5) . .
N1 K1 C1 45.07(5) . .
F32 K1 C1 84.01(5) . .
C37 K1 C1 165.23(6) . .
C7 K1 C1 61.83(6) . .
O1 K1 C31 102.05(5) . .
O4 K1 C31 20.36(5) . .
O2 K1 C31 103.01(5) . .
N4 K1 C31 45.26(5) . .
F6 K1 C31 91.22(5) . .
N1 K1 C31 146.19(5) . .
F32 K1 C31 41.69(5) . .
C37 K1 C31 65.40(6) . .
C7 K1 C31 171.13(6) . .
C1 K1 C31 109.69(5) . .
O1 K1 K2 43.17(3) . .
O4 K1 K2 90.25(4) . .
O2 K1 K2 45.57(3) . .
N4 K1 K2 147.93(4) . .
F6 K1 K2 101.21(3) . .
N1 K1 K2 77.93(4) . .
F32 K1 K2 124.21(3) . .
C37 K1 K2 135.30(5) . .
C7 K1 K2 68.22(5) . .
C1 K1 K2 59.24(4) . .
C31 K1 K2 110.50(4) . .
O1 K2 O3 84.83(5) . .
O1 K2 O2 87.79(5) . .
O3 K2 O2 84.52(5) . .
O1 K2 F23 144.76(5) . .
O3 K2 F23 62.40(5) . .
O2 K2 F23 100.74(5) . .
O1 K2 F25 98.42(5) . .
O3 K2 F25 57.27(4) . .
O2 K2 F25 140.20(5) . .
F23 K2 F25 54.01(5) . .
O1 K2 F12 119.56(6) . .
O3 K2 F12 131.11(6) . .
O2 K2 F12 57.62(4) . .
F23 K2 F12 93.17(6) . .
F25 K2 F12 140.61(5) . .
O1 K2 F13 142.85(5) . .
O3 K2 F13 93.93(5) . .
O2 K2 F13 55.23(5) . .
F23 K2 F13 58.09(5) . .
F25 K2 F13 112.06(5) . .
F12 K2 F13 40.33(6) . .
O1 K2 F11 102.88(5) . 2_556
O3 K2 F11 135.62(5) . 2_556
O2 K2 F11 138.65(5) . 2_556
F23 K2 F11 93.08(5) . 2_556
F25 K2 F11 78.35(5) . 2_556
F12 K2 F11 83.07(5) . 2_556
F13 K2 F11 103.65(6) . 2_556
O1 K2 F1 54.96(4) . .
O3 K2 F1 104.90(5) . .
O2 K2 F1 139.50(5) . .
F23 K2 F1 118.70(5) . .
F25 K2 F1 68.69(5) . .
F12 K2 F1 123.92(5) . .
F13 K2 F1 156.38(5) . .
F11 K2 F1 52.82(5) 2_556 .
O1 K2 C12 124.57(6) . .
O3 K2 C12 108.25(6) . .
O2 K2 C12 43.10(5) . .
F23 K2 C12 80.73(6) . .
F25 K2 C12 134.56(6) . .
F12 K2 C12 22.87(6) . .
F13 K2 C12 22.69(6) . .
F11 K2 C12 102.80(6) 2_556 .
F1 K2 C12 146.67(6) . .
O1 K2 C21 101.69(5) . .
O3 K2 C21 20.82(5) . .
O2 K2 C21 97.28(5) . .
F23 K2 C21 43.60(5) . .
F25 K2 C21 42.93(5) . .
F12 K2 C21 128.11(6) . .
F13 K2 C21 87.78(6) . .
F11 K2 C21 118.70(6) 2_556 .
F1 K2 C21 104.78(5) . .
C12 K2 C21 107.42(7) . .
O1 K2 C22 126.67(5) . .
O3 K2 C22 42.22(5) . .
O2 K2 C22 91.94(6) . .
F23 K2 C22 20.74(5) . .
F25 K2 C22 53.11(6) . .
F12 K2 C22 104.38(6) . .
F13 K2 C22 64.69(6) . .
F11 K2 C22 111.43(6) 2_556 .
F1 K2 C22 121.73(6) . .
C12 K2 C22 86.39(7) . .
C21 K2 C22 25.61(5) . .
O3 K3 O4 87.01(5) . .
O3 K3 O2 86.11(5) . .
O4 K3 O2 86.90(5) . .
O3 K3 F15 113.56(6) . .
O4 K3 F15 137.14(5) . .
O2 K3 F15 59.30(5) . .
O3 K3 F2 152.32(6) . 1_545
O4 K3 F2 110.42(6) . 1_545
O2 K3 F2 115.22(5) . 1_545
F15 K3 F2 68.43(6) . 1_545
O3 K3 F22 58.42(5) . .
O4 K3 F22 145.24(5) . .
O2 K3 F22 87.18(5) . .
F15 K3 F22 64.56(5) . .
F2 K3 F22 103.07(5) 1_545 .
O3 K3 N3 61.39(6) . .
O4 K3 N3 112.50(6) . .
O2 K3 N3 139.70(6) . .
F15 K3 N3 110.36(6) . .
F2 K3 N3 91.54(6) 1_545 .
F22 K3 N3 56.40(6) . .
O3 K3 C25B 75.8(2) . .
O4 K3 C25B 96.0(2) . .
O2 K3 C25B 161.5(2) . .
F15 K3 C25B 124.6(2) . .
F2 K3 C25B 80.9(2) 1_545 .
F22 K3 C25B 80.0(2) . .
N3 K3 C25B 24.03(19) . .
O3 K3 F16 137.90(5) . .
O4 K3 F16 99.71(5) . .
O2 K3 F16 53.25(4) . .
F15 K3 F16 39.82(5) . .
F2 K3 F16 62.28(5) 1_545 .
F22 K3 F16 103.92(5) . .
N3 K3 F16 144.42(6) . .
C25B K3 F16 143.0(2) . .
O3 K3 F36 116.65(5) . .
O4 K3 F36 53.96(4) . .
O2 K3 F36 130.38(5) . .
F15 K3 F36 129.23(6) . .
F2 K3 F36 63.87(5) 1_545 .
F22 K3 F36 142.43(4) . .
N3 K3 F36 87.65(6) . .
C25B K3 F36 63.6(2) . .
F16 K3 F36 100.07(4) . .
O3 K3 C13 118.68(6) . .
O4 K3 C13 114.88(6) . .
O2 K3 C13 43.34(5) . .
F15 K3 C13 22.31(6) . .
F2 K3 C13 74.35(6) 1_545 .
F22 K3 C13 82.53(6) . .
N3 K3 C13 132.57(7) . .
C25B K3 C13 145.5(2) . .
F16 K3 C13 22.72(6) . .
F36 K3 C13 122.47(6) . .
O3 K3 C21 20.11(5) . .
O4 K3 C21 104.20(5) . .
O2 K3 C21 97.33(5) . .
F15 K3 C21 105.49(6) . .
F2 K3 C21 132.84(6) 1_545 .
F22 K3 C21 42.93(5) . .
N3 K3 C21 44.97(6) . .
C25B K3 C21 64.2(2) . .
F16 K3 C21 140.79(5) . .
F36 K3 C21 119.11(5) . .
C13 K3 C21 118.19(7) . .
O3 K4 O1 85.87(5) . .
O3 K4 O4 85.85(5) . .
O1 K4 O4 85.84(5) . .
O3 K4 F5 143.57(5) . .
O1 K4 F5 59.04(4) . .
O4 K4 F5 99.86(5) . .
O3 K4 F35 141.68(5) . 3_666
O1 K4 F35 121.73(5) . 3_666
O4 K4 F35 119.36(5) . 3_666
F5 K4 F35 65.00(4) . 3_666
O3 K4 F33 139.30(5) . .
O1 K4 F33 108.72(5) . .
O4 K4 F33 58.72(4) . .
F5 K4 F33 68.53(5) . .
F35 K4 F33 61.30(4) 3_666 .
O3 K4 F3 101.98(5) . .
O1 K4 F3 55.82(4) . .
O4 K4 F3 139.56(5) . .
F5 K4 F3 51.74(5) . .
F35 K4 F3 77.92(5) 3_666 .
F33 K4 F3 117.80(5) . .
O3 K4 F33 98.25(5) . 3_666
O1 K4 F33 169.61(4) . 3_666
O4 K4 F33 103.91(4) . 3_666
F5 K4 F33 114.80(4) . 3_666
F35 K4 F33 50.32(4) 3_666 3_666
F33 K4 F33 74.26(5) . 3_666
F3 K4 F33 113.85(4) . 3_666
O3 K4 F26 54.98(4) . .
O1 K4 F26 105.06(5) . .
O4 K4 F26 137.42(5) . .
F5 K4 F26 121.27(5) . .
F35 K4 F26 90.04(4) 3_666 .
F33 K4 F26 143.84(4) . .
F3 K4 F26 72.13(5) . .
F33 K4 F26 70.26(4) 3_666 .
O3 K4 K3 42.11(4) . .
O1 K4 K3 88.19(3) . .
O4 K4 K3 44.02(3) . .
F5 K4 K3 135.37(4) . .
F35 K4 K3 147.39(4) 3_666 .
F33 K4 K3 99.08(3) . .
F3 K4 K3 134.06(3) . .
F33 K4 K3 101.28(3) 3_666 .
F26 K4 K3 94.46(3) . .
O3 K4 K1 86.26(4) . .
O1 K4 K1 41.94(3) . .
O4 K4 K1 43.97(3) . .
F5 K4 K1 74.28(3) . .
F35 K4 K1 132.05(4) 3_666 .
F33 K4 K1 81.36(3) . .
F3 K4 K1 96.45(3) . .
F33 K4 K1 147.42(3) 3_666 .
F26 K4 K1 134.03(3) . .
K3 K4 K1 61.311(12) . .
O3 K4 K2 43.93(4) . .
O1 K4 K2 42.22(3) . .
O4 K4 K2 88.19(3) . .
F5 K4 K2 99.96(3) . .
F35 K4 K2 149.63(4) 3_666 .
F33 K4 K2 140.40(3) . .
F3 K4 K2 72.37(3) . .
F33 K4 K2 140.00(3) 3_666 .
F26 K4 K2 75.16(3) . .
K3 K4 K2 61.704(12) . .
K1 K4 K2 59.095(12) . .
C1 O1 K1 118.82(14) . .
C1 O1 K2 127.67(13) . .
K1 O1 K2 94.43(5) . .
C1 O1 K4 119.82(13) . .
K1 O1 K4 94.07(5) . .
K2 O1 K4 94.29(5) . .
C7 N1 C4 111.8(2) . .
C7 N1 C5 113.2(2) . .
C4 N1 C5 112.1(2) . .
C7 N1 K1 88.70(13) . .
C4 N1 K1 108.06(13) . .
C5 N1 K1 120.81(16) . .
O1 C1 C3 109.69(19) . .
O1 C1 C2 107.8(2) . .
C3 C1 C2 108.3(2) . .
O1 C1 C4 114.88(19) . .
C3 C1 C4 109.1(2) . .
C2 C1 C4 106.92(19) . .
O1 C1 K1 41.16(10) . .
C3 C1 K1 88.21(14) . .
C2 C1 K1 148.92(17) . .
C4 C1 K1 91.38(13) . .
F1 C2 F3 106.3(2) . .
F1 C2 F2 106.0(2) . .
F3 C2 F2 106.0(2) . .
F1 C2 C1 110.49(19) . .
F3 C2 C1 112.9(2) . .
F2 C2 C1 114.5(2) . .
F6 C3 F4 106.3(2) . .
F6 C3 F5 105.5(2) . .
F4 C3 F5 106.0(2) . .
F6 C3 C1 111.5(2) . .
F4 C3 C1 114.5(2) . .
F5 C3 C1 112.4(2) . .
N1 C4 C1 112.86(19) . .
N1 C4 H4A 109.0 . .
C1 C4 H4A 109.0 . .
N1 C4 H4B 109.0 . .
C1 C4 H4B 109.0 . .
H4A C4 H4B 107.8 . .
N1 C5 C6 113.2(2) . .
N1 C5 H5A 108.9 . .
C6 C5 H5A 108.9 . .
N1 C5 H5B 108.9 . .
C6 C5 H5B 108.9 . .
H5A C5 H5B 107.7 . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
N1 C7 C8 117.0(2) . .
N1 C7 K1 65.73(12) . .
C8 C7 K1 177.2(2) . .
N1 C7 H7A 108.1 . .
C8 C7 H7A 108.1 . .
K1 C7 H7A 71.3 . .
N1 C7 H7B 108.1 . .
C8 C7 H7B 108.1 . .
K1 C7 H7B 69.8 . .
H7A C7 H7B 107.3 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C2 F1 K2 109.19(14) . .
C2 F2 K3 158.53(18) . 1_565
C2 F3 K4 111.25(13) . .
C3 F5 K4 115.03(13) . .
C3 F6 K1 108.34(13) . .
C11 O2 K1 131.20(13) . .
C11 O2 K2 122.15(12) . .
K1 O2 K2 88.90(4) . .
C11 O2 K3 120.60(13) . .
K1 O2 K3 91.18(4) . .
K2 O2 K3 92.34(5) . .
C15B N2 C14 124.4(7) . .
C17A N2 C14 111.4(6) . .
C15B N2 C17B 106.8(8) . .
C14 N2 C17B 112.8(7) . .
C17A N2 C15A 108.4(6) . .
C14 N2 C15A 107.5(3) . .
O2 C11 C12 109.08(18) . .
O2 C11 C13 108.92(18) . .
C12 C11 C13 108.2(2) . .
O2 C11 C14 109.57(18) . .
C12 C11 C14 110.60(19) . .
C13 C11 C14 110.43(19) . .
F13 C12 F11 106.6(2) . .
F13 C12 F12 104.6(2) . .
F11 C12 F12 106.7(2) . .
F13 C12 C11 112.8(2) . .
F11 C12 C11 115.8(2) . .
F12 C12 C11 109.6(2) . .
F13 C12 K2 65.01(15) . .
F11 C12 K2 159.20(19) . .
F12 C12 K2 60.41(13) . .
C11 C12 K2 84.80(13) . .
F16 C13 F14 106.8(2) . .
F16 C13 F15 105.6(2) . .
F14 C13 F15 106.0(2) . .
F16 C13 C11 110.0(2) . .
F14 C13 C11 116.0(2) . .
F15 C13 C11 111.9(2) . .
F16 C13 K3 73.70(13) . .
F14 C13 K3 155.35(17) . .
F15 C13 K3 52.13(11) . .
C11 C13 K3 85.76(12) . .
N2 C14 C11 120.6(2) . .
N2 C14 H14A 107.2 . .
C11 C14 H14A 107.2 . .
N2 C14 H14B 107.2 . .
C11 C14 H14B 107.2 . .
H14A C14 H14B 106.8 . .
C16A C15A N2 109.8(5) . .
C16A C15A H15A 109.7 . .
N2 C15A H15A 109.7 . .
C16A C15A H15B 109.7 . .
N2 C15A H15B 109.7 . .
H15A C15A H15B 108.2 . .
C15A C16A H16A 109.5 . .
C15A C16A H16B 109.5 . .
H16A C16A H16B 109.5 . .
C15A C16A H16C 109.5 . .
H16A C16A H16C 109.5 . .
H16B C16A H16C 109.5 . .
N2 C15B C16B 110.9(10) . .
N2 C15B H15C 109.5 . .
C16B C15B H15C 109.5 . .
N2 C15B H15D 109.5 . .
C16B C15B H15D 109.5 . .
H15C C15B H15D 108.0 . .
C15B C16B H16D 109.5 . .
C15B C16B H16E 109.5 . .
H16D C16B H16E 109.5 . .
C15B C16B H16F 109.5 . .
H16D C16B H16F 109.5 . .
H16E C16B H16F 109.5 . .
C18A C17A N2 113.2(9) . .
C18A C17A H17A 108.9 . .
N2 C17A H17A 108.9 . .
C18A C17A H17B 108.9 . .
N2 C17A H17B 108.9 . .
H17A C17A H17B 107.8 . .
C17A C18A H18A 109.5 . .
C17A C18A H18B 109.5 . .
H18A C18A H18B 109.5 . .
C17A C18A H18C 109.5 . .
H18A C18A H18C 109.5 . .
H18B C18A H18C 109.5 . .
N2 C17B C18B 110.2(12) . .
N2 C17B H17C 109.6 . .
C18B C17B H17C 109.6 . .
N2 C17B H17D 109.6 . .
C18B C17B H17D 109.6 . .
H17C C17B H17D 108.1 . .
C17B C18B H18D 109.5 . .
C17B C18B H18E 109.5 . .
H18D C18B H18E 109.5 . .
C17B C18B H18F 109.5 . .
H18D C18B H18F 109.5 . .
H18E C18B H18F 109.5 . .
C12 F11 K2 147.0(2) . 2_546
C12 F12 K2 96.72(14) . .
C12 F13 K2 92.30(17) . .
C13 F15 K3 105.56(14) . .
C13 F16 K3 83.58(14) . .
C21 O3 K3 118.55(14) . .
C21 O3 K4 130.71(13) . .
K3 O3 K4 95.68(5) . .
C21 O3 K2 113.55(13) . .
K3 O3 K2 96.94(5) . .
K4 O3 K2 94.46(5) . .
C25B N3 C24 124.1(6) . .
C25B N3 C27B 110.1(6) . .
C24 N3 C27B 112.6(3) . .
C24 N3 C27A 112.6(3) . .
C24 N3 C25A 105.1(3) . .
C27A N3 C25A 112.9(4) . .
C25B N3 K3 83.7(5) . .
C24 N3 K3 104.73(14) . .
C27B N3 K3 119.05(19) . .
C27A N3 K3 119.05(19) . .
C25A N3 K3 101.0(3) . .
O3 C21 C23 107.9(2) . .
O3 C21 C22 109.07(18) . .
C23 C21 C22 109.2(2) . .
O3 C21 C24 114.5(2) . .
C23 C21 C24 106.70(19) . .
C22 C21 C24 109.3(2) . .
O3 C21 K3 41.34(10) . .
C23 C21 K3 149.21(17) . .
C22 C21 K3 87.37(13) . .
C24 C21 K3 90.99(14) . .
O3 C21 K2 45.63(10) . .
C23 C21 K2 87.65(14) . .
C22 C21 K2 78.45(13) . .
C24 C21 K2 159.46(16) . .
K3 C21 K2 69.99(4) . .
F22 C22 F21 107.2(2) . .
F22 C22 F23 105.28(19) . .
F21 C22 F23 105.7(2) . .
F22 C22 C21 111.3(2) . .
F21 C22 C21 114.69(19) . .
F23 C22 C21 112.1(2) . .
F22 C22 K2 93.69(13) . .
F21 C22 K2 149.53(18) . .
F23 C22 K2 46.05(11) . .
C21 C22 K2 75.95(13) . .
F25 C23 F26 105.5(2) . .
F25 C23 F24 106.2(2) . .
F26 C23 F24 106.2(2) . .
F25 C23 C21 113.0(2) . .
F26 C23 C21 110.0(2) . .
F24 C23 C21 115.1(2) . .
N3 C24 C21 114.3(2) . .
N3 C24 H24A 108.7 . .
C21 C24 H24A 108.7 . .
N3 C24 H24B 108.7 . .
C21 C24 H24B 108.7 . .
H24A C24 H24B 107.6 . .
C26A C25A N3 112.2(4) . .
C26A C25A H25A 109.2 . .
N3 C25A H25A 109.2 . .
C26A C25A H25B 109.2 . .
N3 C25A H25B 109.2 . .
H25A C25A H25B 107.9 . .
C25A C26A H26A 109.5 . .
C25A C26A H26B 109.5 . .
H26A C26A H26B 109.5 . .
C25A C26A H26C 109.5 . .
H26A C26A H26C 109.5 . .
H26B C26A H26C 109.5 . .
N3 C25B C26B 113.4(9) . .
N3 C25B K3 72.3(5) . .
C26B C25B K3 171.1(8) . .
N3 C25B H25C 108.9 . .
C26B C25B H25C 108.9 . .
K3 C25B H25C 74.4 . .
N3 C25B H25D 108.9 . .
C26B C25B H25D 108.9 . .
K3 C25B H25D 62.2 . .
H25C C25B H25D 107.7 . .
C25B C26B H26D 109.5 . .
C25B C26B H26E 109.5 . .
H26D C26B H26E 109.5 . .
C25B C26B H26F 109.5 . .
H26D C26B H26F 109.5 . .
H26E C26B H26F 109.5 . .
C28A C27A N3 126.7(5) . .
C28A C27A H27A 105.6 . .
N3 C27A H27A 105.6 . .
C28A C27A H27B 105.6 . .
N3 C27A H27B 105.6 . .
H27A C27A H27B 106.1 . .
C27A C28A H28A 109.5 . .
C27A C28A H28B 109.5 . .
H28A C28A H28B 109.5 . .
C27A C28A H28C 109.5 . .
H28A C28A H28C 109.5 . .
H28B C28A H28C 109.5 . .
C28B C27B N3 120.8(4) . .
C28B C27B H27C 107.1 . .
N3 C27B H27C 107.1 . .
C28B C27B H27D 107.1 . .
N3 C27B H27D 107.1 . .
H27C C27B H27D 106.8 . .
C27B C28B H28D 109.5 . .
C27B C28B H28E 109.5 . .
H28D C28B H28E 109.5 . .
C27B C28B H28F 109.5 . .
H28D C28B H28F 109.5 . .
H28E C28B H28F 109.5 . .
C22 F22 K3 113.85(14) . .
C22 F23 K2 113.21(13) . .
C23 F25 K2 113.84(14) . .
C23 F26 K4 106.49(14) . .
C31 O4 K3 131.20(14) . .
C31 O4 K1 115.88(13) . .
K3 O4 K1 94.44(5) . .
C31 O4 K4 123.39(12) . .
K3 O4 K4 90.89(5) . .
K1 O4 K4 91.23(5) . .
C34 N4 C35 112.99(19) . .
C34 N4 C37 112.71(19) . .
C35 N4 C37 112.95(19) . .
C34 N4 K1 108.17(13) . .
C35 N4 K1 122.62(15) . .
C37 N4 K1 84.29(12) . .
O4 C31 C32 109.38(18) . .
O4 C31 C33 109.3(2) . .
C32 C31 C33 107.56(18) . .
O4 C31 C34 114.39(17) . .
C32 C31 C34 110.37(19) . .
C33 C31 C34 105.53(18) . .
O4 C31 K1 43.76(10) . .
C32 C31 K1 91.76(13) . .
C33 C31 K1 152.13(16) . .
C34 C31 K1 85.39(12) . .
F32 C32 F31 106.4(2) . .
F32 C32 F33 105.82(19) . .
F31 C32 F33 105.67(18) . .
F32 C32 C31 111.26(18) . .
F31 C32 C31 114.94(19) . .
F33 C32 C31 112.1(2) . .
F34 C33 F36 106.9(2) . .
F34 C33 F35 105.6(2) . .
F36 C33 F35 105.4(2) . .
F34 C33 C31 114.8(2) . .
F36 C33 C31 110.63(19) . .
F35 C33 C31 113.0(2) . .
N4 C34 C31 113.13(18) . .
N4 C34 H34A 109.0 . .
C31 C34 H34A 109.0 . .
N4 C34 H34B 109.0 . .
C31 C34 H34B 109.0 . .
H34A C34 H34B 107.8 . .
N4 C35 C36 112.3(2) . .
N4 C35 H35A 109.1 . .
C36 C35 H35A 109.1 . .
N4 C35 H35B 109.1 . .
C36 C35 H35B 109.1 . .
H35A C35 H35B 107.9 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
N4 C37 C38 117.2(2) . .
N4 C37 K1 68.27(11) . .
C38 C37 K1 173.48(18) . .
N4 C37 H37A 108.0 . .
C38 C37 H37A 108.0 . .
K1 C37 H37A 66.0 . .
N4 C37 H37B 108.0 . .
C38 C37 H37B 108.0 . .
K1 C37 H37B 72.4 . .
H37A C37 H37B 107.2 . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C32 F32 K1 112.91(13) . .
C32 F33 K4 106.67(12) . .
C32 F33 K4 129.60(13) . 3_666
K4 F33 K4 105.74(5) . 3_666
C33 F35 K4 123.76(15) . 3_666
C33 F36 K3 104.05(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 O1 2.5862(16) .
K1 O4 2.6800(16) .
K1 O2 2.7289(16) .
K1 N4 2.9742(19) .
K1 F6 3.0859(17) .
K1 N1 3.0928(19) .
K1 F32 3.1388(15) .
K1 C37 3.186(2) .
K1 C7 3.392(3) .
K1 C1 3.442(2) .
K1 C31 3.486(2) .
K1 K2 3.8235(7) .
K2 O1 2.6237(16) .
K2 O3 2.7092(16) .
K2 O2 2.7311(16) .
K2 F23 2.7488(16) .
K2 F25 2.9952(17) .
K2 F12 3.0195(19) .
K2 F13 3.128(2) .
K2 F11 3.132(2) 2_556
K2 F1 3.2086(18) .
K2 C12 3.448(3) .
K2 C21 3.474(2) .
K2 C22 3.509(3) .
K3 O3 2.5884(16) .
K3 O4 2.6698(16) .
K3 O2 2.7675(16) .
K3 F15 2.8113(17) .
K3 F2 2.8409(15) 1_545
K3 F22 2.9606(18) .
K3 N3 3.162(2) .
K3 C25B 3.299(12) .
K3 F16 3.314(2) .
K3 F36 3.376(2) .
K3 C13 3.431(3) .
K3 C21 3.442(2) .
K4 O3 2.5936(16) .
K4 O1 2.6872(16) .
K4 O4 2.7204(16) .
K4 F5 2.9039(17) .
K4 F35 2.9690(15) 3_666
K4 F33 3.0363(16) .
K4 F3 3.1502(17) .
K4 F33 3.1629(16) 3_666
K4 F26 3.2365(19) .
O1 C1 1.345(3) .
N1 C7 1.464(3) .
N1 C4 1.470(3) .
N1 C5 1.479(3) .
C1 C3 1.542(3) .
C1 C2 1.548(4) .
C1 C4 1.561(3) .
C2 F1 1.331(3) .
C2 F3 1.339(3) .
C2 F2 1.358(3) .
C3 F6 1.334(3) .
C3 F4 1.348(3) .
C3 F5 1.350(3) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.507(5) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 C8 1.531(4) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
F2 K3 2.8408(15) 1_565
O2 C11 1.365(2) .
N2 C15B 1.388(12) .
N2 C17A 1.447(12) .
N2 C14 1.450(3) .
N2 C17B 1.472(16) .
N2 C15A 1.537(6) .
C11 C12 1.537(3) .
C11 C13 1.545(3) .
C11 C14 1.548(3) .
C12 F13 1.331(3) .
C12 F11 1.338(3) .
C12 F12 1.349(4) .
C13 F16 1.333(3) .
C13 F14 1.337(3) .
C13 F15 1.352(3) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15A C16A 1.519(8) .
C15A H15A 0.9900 .
C15A H15B 0.9900 .
C16A H16A 0.9800 .
C16A H16B 0.9800 .
C16A H16C 0.9800 .
C15B C16B 1.461(14) .
C15B H15C 0.9900 .
C15B H15D 0.9900 .
C16B H16D 0.9800 .
C16B H16E 0.9800 .
C16B H16F 0.9800 .
C17A C18A 1.394(18) .
C17A H17A 0.9900 .
C17A H17B 0.9900 .
C18A H18A 0.9800 .
C18A H18B 0.9800 .
C18A H18C 0.9800 .
C17B C18B 1.49(2) .
C17B H17C 0.9900 .
C17B H17D 0.9900 .
C18B H18D 0.9800 .
C18B H18E 0.9800 .
C18B H18F 0.9800 .
F11 K2 3.132(2) 2_546
O3 C21 1.347(3) .
N3 C25B 1.352(11) .
N3 C24 1.459(4) .
N3 C27B 1.467(4) .
N3 C27A 1.467(4) .
N3 C25A 1.562(7) .
C21 C23 1.544(4) .
C21 C22 1.548(3) .
C21 C24 1.562(3) .
C22 F22 1.337(3) .
C22 F21 1.343(3) .
C22 F23 1.352(3) .
C23 F25 1.341(3) .
C23 F26 1.342(3) .
C23 F24 1.345(3) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25A C26A 1.560(8) .
C25A H25A 0.9900 .
C25A H25B 0.9900 .
C26A H26A 0.9800 .
C26A H26B 0.9800 .
C26A H26C 0.9800 .
C25B C26B 1.489(12) .
C25B H25C 0.9900 .
C25B H25D 0.9900 .
C26B H26D 0.9800 .
C26B H26E 0.9800 .
C26B H26F 0.9800 .
C27A C28A 1.427(9) .
C27A H27A 0.9900 .
C27A H27B 0.9900 .
C28A H28A 0.9800 .
C28A H28B 0.9800 .
C28A H28C 0.9800 .
C27B C28B 1.396(6) .
C27B H27C 0.9900 .
C27B H27D 0.9900 .
C28B H28D 0.9800 .
C28B H28E 0.9800 .
C28B H28F 0.9800 .
O4 C31 1.348(3) .
N4 C34 1.468(3) .
N4 C35 1.472(3) .
N4 C37 1.475(3) .
C31 C32 1.547(3) .
C31 C33 1.551(3) .
C31 C34 1.564(3) .
C32 F32 1.332(3) .
C32 F31 1.342(3) .
C32 F33 1.356(3) .
C33 F34 1.340(3) .
C33 F36 1.339(3) .
C33 F35 1.350(3) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.506(4) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C38 1.519(3) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
F33 K4 3.1629(16) 3_666
F35 K4 2.9690(15) 3_666
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
K1 O1 C1 C3 62.6(2) . . . .
K2 O1 C1 C3 -174.96(14) . . . .
K4 O1 C1 C3 -51.5(2) . . . .
K1 O1 C1 C2 -179.70(13) . . . .
K2 O1 C1 C2 -57.3(2) . . . .
K4 O1 C1 C2 66.2(2) . . . .
K1 O1 C1 C4 -60.7(2) . . . .
K2 O1 C1 C4 61.8(3) . . . .
K4 O1 C1 C4 -174.79(15) . . . .
K2 O1 C1 K1 122.41(19) . . . .
K4 O1 C1 K1 -114.13(16) . . . .
O1 C1 C2 F1 60.8(3) . . . .
C3 C1 C2 F1 179.4(2) . . . .
C4 C1 C2 F1 -63.2(3) . . . .
K1 C1 C2 F1 60.4(4) . . . .
O1 C1 C2 F3 -58.1(3) . . . .
C3 C1 C2 F3 60.5(3) . . . .
C4 C1 C2 F3 177.9(2) . . . .
K1 C1 C2 F3 -58.5(4) . . . .
O1 C1 C2 F2 -179.57(19) . . . .
C3 C1 C2 F2 -61.0(3) . . . .
C4 C1 C2 F2 56.4(3) . . . .
K1 C1 C2 F2 -179.95(19) . . . .
O1 C1 C3 F6 -63.6(3) . . . .
C2 C1 C3 F6 179.1(2) . . . .
C4 C1 C3 F6 63.1(2) . . . .
K1 C1 C3 F6 -27.78(18) . . . .
O1 C1 C3 F4 175.6(2) . . . .
C2 C1 C3 F4 58.3(3) . . . .
C4 C1 C3 F4 -57.8(3) . . . .
K1 C1 C3 F4 -148.6(2) . . . .
O1 C1 C3 F5 54.6(3) . . . .
C2 C1 C3 F5 -62.7(3) . . . .
C4 C1 C3 F5 -178.72(19) . . . .
K1 C1 C3 F5 90.43(19) . . . .
C7 N1 C4 C1 -113.3(2) . . . .
C5 N1 C4 C1 118.3(2) . . . .
K1 N1 C4 C1 -17.3(2) . . . .
O1 C1 C4 N1 49.7(3) . . . .
C3 C1 C4 N1 -73.9(3) . . . .
C2 C1 C4 N1 169.2(2) . . . .
K1 C1 C4 N1 14.7(2) . . . .
C7 N1 C5 C6 59.9(3) . . . .
C4 N1 C5 C6 -172.4(2) . . . .
K1 N1 C5 C6 -43.2(3) . . . .
C4 N1 C7 C8 -70.0(3) . . . .
C5 N1 C7 C8 57.8(3) . . . .
K1 N1 C7 C8 -179.0(2) . . . .
C4 N1 C7 K1 108.97(17) . . . .
C5 N1 C7 K1 -123.2(2) . . . .
F3 C2 F1 K2 84.04(18) . . . .
F2 C2 F1 K2 -163.42(15) . . . .
C1 C2 F1 K2 -38.8(2) . . . .
F1 C2 F2 K3 -36.9(5) . . . 1_565
F3 C2 F2 K3 75.8(5) . . . 1_565
C1 C2 F2 K3 -159.0(3) . . . 1_565
F1 C2 F3 K4 -95.37(18) . . . .
F2 C2 F3 K4 152.11(16) . . . .
C1 C2 F3 K4 25.9(3) . . . .
F6 C3 F5 K4 89.53(19) . . . .
F4 C3 F5 K4 -157.96(15) . . . .
C1 C3 F5 K4 -32.2(2) . . . .
F4 C3 F6 K1 158.70(15) . . . .
F5 C3 F6 K1 -89.05(17) . . . .
C1 C3 F6 K1 33.2(2) . . . .
K1 O2 C11 C12 132.33(18) . . . .
K2 O2 C11 C12 11.0(2) . . . .
K3 O2 C11 C12 -104.33(19) . . . .
K1 O2 C11 C13 -109.76(19) . . . .
K2 O2 C11 C13 128.90(17) . . . .
K3 O2 C11 C13 13.6(2) . . . .
K1 O2 C11 C14 11.1(2) . . . .
K2 O2 C11 C14 -110.21(17) . . . .
K3 O2 C11 C14 134.47(15) . . . .
O2 C11 C12 F13 52.7(3) . . . .
C13 C11 C12 F13 -65.6(3) . . . .
C14 C11 C12 F13 173.3(2) . . . .
O2 C11 C12 F11 175.8(2) . . . .
C13 C11 C12 F11 57.5(3) . . . .
C14 C11 C12 F11 -63.6(3) . . . .
O2 C11 C12 F12 -63.4(3) . . . .
C13 C11 C12 F12 178.2(2) . . . .
C14 C11 C12 F12 57.2(2) . . . .
O2 C11 C12 K2 -7.38(16) . . . .
C13 C11 C12 K2 -125.73(15) . . . .
C14 C11 C12 K2 113.19(15) . . . .
O2 C11 C13 F16 61.5(3) . . . .
C12 C11 C13 F16 179.99(19) . . . .
C14 C11 C13 F16 -58.8(2) . . . .
O2 C11 C13 F14 -177.2(2) . . . .
C12 C11 C13 F14 -58.8(3) . . . .
C14 C11 C13 F14 62.4(3) . . . .
O2 C11 C13 F15 -55.5(3) . . . .
C12 C11 C13 F15 63.0(3) . . . .
C14 C11 C13 F15 -175.9(2) . . . .
O2 C11 C13 K3 -9.41(16) . . . .
C12 C11 C13 K3 109.05(15) . . . .
C14 C11 C13 K3 -129.77(15) . . . .
C15B N2 C14 C11 127.2(7) . . . .
C17A N2 C14 C11 -134.3(6) . . . .
C17B N2 C14 C11 -101.0(7) . . . .
C15A N2 C14 C11 107.1(3) . . . .
O2 C11 C14 N2 -179.5(2) . . . .
C12 C11 C14 N2 60.2(3) . . . .
C13 C11 C14 N2 -59.5(3) . . . .
C17A N2 C15A C16A 76.8(7) . . . .
C14 N2 C15A C16A -162.7(4) . . . .
C14 N2 C15B C16B -77.5(13) . . . .
C17B N2 C15B C16B 148.3(12) . . . .
C14 N2 C17A C18A 86.6(11) . . . .
C15A N2 C17A C18A -155.4(9) . . . .
C15B N2 C17B C18B 57.8(14) . . . .
C14 N2 C17B C18B -82.3(12) . . . .
F13 C12 F11 K2 40.7(4) . . . 2_546
F12 C12 F11 K2 152.1(2) . . . 2_546
C11 C12 F11 K2 -85.7(3) . . . 2_546
K2 C12 F11 K2 103.4(6) . . . 2_546
F13 C12 F12 K2 -49.43(18) . . . .
F11 C12 F12 K2 -162.14(17) . . . .
C11 C12 F12 K2 71.78(18) . . . .
F11 C12 F13 K2 159.6(2) . . . .
F12 C12 F13 K2 46.78(18) . . . .
C11 C12 F13 K2 -72.3(2) . . . .
F16 C13 F15 K3 -54.1(2) . . . .
F14 C13 F15 K3 -167.15(18) . . . .
C11 C13 F15 K3 65.5(2) . . . .
F14 C13 F16 K3 154.27(18) . . . .
F15 C13 F16 K3 41.81(16) . . . .
C11 C13 F16 K3 -79.14(17) . . . .
K3 O3 C21 C23 -179.28(13) . . . .
K4 O3 C21 C23 -51.2(2) . . . .
K2 O3 C21 C23 67.93(19) . . . .
K3 O3 C21 C22 62.2(2) . . . .
K4 O3 C21 C22 -169.74(15) . . . .
K2 O3 C21 C22 -50.6(2) . . . .
K3 O3 C21 C24 -60.7(2) . . . .
K4 O3 C21 C24 67.4(3) . . . .
K2 O3 C21 C24 -173.44(15) . . . .
K4 O3 C21 K3 128.1(2) . . . .
K2 O3 C21 K3 -112.79(14) . . . .
K3 O3 C21 K2 112.79(14) . . . .
K4 O3 C21 K2 -119.13(19) . . . .
O3 C21 C22 F22 -54.2(3) . . . .
C23 C21 C22 F22 -171.8(2) . . . .
C24 C21 C22 F22 71.8(2) . . . .
K3 C21 C22 F22 -18.37(18) . . . .
K2 C21 C22 F22 -88.48(17) . . . .
O3 C21 C22 F21 -176.0(2) . . . .
C23 C21 C22 F21 66.3(3) . . . .
C24 C21 C22 F21 -50.1(3) . . . .
K3 C21 C22 F21 -140.3(2) . . . .
K2 C21 C22 F21 149.6(2) . . . .
O3 C21 C22 F23 63.5(3) . . . .
C23 C21 C22 F23 -54.2(3) . . . .
C24 C21 C22 F23 -170.6(2) . . . .
K3 C21 C22 F23 99.26(18) . . . .
K2 C21 C22 F23 29.15(17) . . . .
O3 C21 C22 K2 34.32(16) . . . .
C23 C21 C22 K2 -83.36(17) . . . .
C24 C21 C22 K2 160.24(18) . . . .
K3 C21 C22 K2 70.11(4) . . . .
O3 C21 C23 F25 -55.5(3) . . . .
C22 C21 C23 F25 62.9(3) . . . .
C24 C21 C23 F25 -179.1(2) . . . .
K3 C21 C23 F25 -56.5(4) . . . .
K2 C21 C23 F25 -14.0(2) . . . .
O3 C21 C23 F26 62.2(3) . . . .
C22 C21 C23 F26 -179.4(2) . . . .
C24 C21 C23 F26 -61.4(3) . . . .
K3 C21 C23 F26 61.2(4) . . . .
K2 C21 C23 F26 103.7(2) . . . .
O3 C21 C23 F24 -177.9(2) . . . .
C22 C21 C23 F24 -59.5(3) . . . .
C24 C21 C23 F24 58.6(3) . . . .
K3 C21 C23 F24 -178.8(2) . . . .
K2 C21 C23 F24 -136.4(2) . . . .
C25B N3 C24 C21 -116.0(6) . . . .
C27B N3 C24 C21 107.1(3) . . . .
C27A N3 C24 C21 107.1(3) . . . .
C25A N3 C24 C21 -129.6(4) . . . .
K3 N3 C24 C21 -23.7(2) . . . .
O3 C21 C24 N3 56.1(3) . . . .
C23 C21 C24 N3 175.4(2) . . . .
C22 C21 C24 N3 -66.6(3) . . . .
K3 C21 C24 N3 20.9(2) . . . .
K2 C21 C24 N3 42.6(5) . . . .
C24 N3 C25A C26A 178.1(4) . . . .
C27A N3 C25A C26A -58.8(6) . . . .
K3 N3 C25A C26A 69.4(5) . . . .
C24 N3 C25B C26B -69.1(11) . . . .
C27B N3 C25B C26B 68.7(11) . . . .
K3 N3 C25B C26B -172.7(10) . . . .
C24 N3 C25B K3 103.5(4) . . . .
C27B N3 C25B K3 -118.7(3) . . . .
C24 N3 C27A C28A -165.6(6) . . . .
C25A N3 C27A C28A 75.5(7) . . . .
K3 N3 C27A C28A -42.6(7) . . . .
C25B N3 C27B C28B -67.9(7) . . . .
C24 N3 C27B C28B 75.0(5) . . . .
K3 N3 C27B C28B -161.9(4) . . . .
F21 C22 F22 K3 149.74(14) . . . .
F23 C22 F22 K3 -98.07(17) . . . .
C21 C22 F22 K3 23.6(2) . . . .
K2 C22 F22 K3 -52.76(11) . . . .
F22 C22 F23 K2 80.16(19) . . . .
F21 C22 F23 K2 -166.60(14) . . . .
C21 C22 F23 K2 -41.0(2) . . . .
F26 C23 F25 K2 -102.45(17) . . . .
F24 C23 F25 K2 145.06(15) . . . .
C21 C23 F25 K2 17.9(3) . . . .
F25 C23 F26 K4 77.72(18) . . . .
F24 C23 F26 K4 -169.76(17) . . . .
C21 C23 F26 K4 -44.5(2) . . . .
K3 O4 C31 C32 166.06(13) . . . .
K1 O4 C31 C32 -71.33(19) . . . .
K4 O4 C31 C32 39.1(2) . . . .
K3 O4 C31 C33 48.5(2) . . . .
K1 O4 C31 C33 171.13(13) . . . .
K4 O4 C31 C33 -78.5(2) . . . .
K3 O4 C31 C34 -69.6(2) . . . .
K1 O4 C31 C34 53.1(2) . . . .
K4 O4 C31 C34 163.44(14) . . . .
K3 O4 C31 K1 -122.61(18) . . . .
K4 O4 C31 K1 110.39(16) . . . .
O4 C31 C32 F32 54.8(2) . . . .
C33 C31 C32 F32 173.41(19) . . . .
C34 C31 C32 F32 -71.9(2) . . . .
K1 C31 C32 F32 13.79(18) . . . .
O4 C31 C32 F31 175.81(19) . . . .
C33 C31 C32 F31 -65.5(3) . . . .
C34 C31 C32 F31 49.1(3) . . . .
K1 C31 C32 F31 134.85(18) . . . .
O4 C31 C32 F33 -63.5(2) . . . .
C33 C31 C32 F33 55.1(2) . . . .
C34 C31 C32 F33 169.79(17) . . . .
K1 C31 C32 F33 -104.47(16) . . . .
O4 C31 C33 F34 174.3(2) . . . .
C32 C31 C33 F34 55.7(3) . . . .
C34 C31 C33 F34 -62.2(3) . . . .
K1 C31 C33 F34 -172.5(2) . . . .
O4 C31 C33 F36 -64.6(2) . . . .
C32 C31 C33 F36 176.7(2) . . . .
C34 C31 C33 F36 58.9(3) . . . .
K1 C31 C33 F36 -51.4(4) . . . .
O4 C31 C33 F35 53.2(3) . . . .
C32 C31 C33 F35 -65.5(3) . . . .
C34 C31 C33 F35 176.7(2) . . . .
K1 C31 C33 F35 66.4(4) . . . .
C35 N4 C34 C31 -108.0(2) . . . .
C37 N4 C34 C31 122.5(2) . . . .
K1 N4 C34 C31 31.1(2) . . . .
O4 C31 C34 N4 -58.5(3) . . . .
C32 C31 C34 N4 65.3(2) . . . .
C33 C31 C34 N4 -178.76(19) . . . .
K1 C31 C34 N4 -24.86(17) . . . .
C34 N4 C35 C36 159.4(2) . . . .
C37 N4 C35 C36 -71.1(3) . . . .
K1 N4 C35 C36 27.1(3) . . . .
C34 N4 C37 C38 68.7(3) . . . .
C35 N4 C37 C38 -60.9(3) . . . .
K1 N4 C37 C38 176.1(2) . . . .
C34 N4 C37 K1 -107.34(16) . . . .
C35 N4 C37 K1 123.09(18) . . . .
F31 C32 F32 K1 -142.62(13) . . . .
F33 C32 F32 K1 105.28(15) . . . .
C31 C32 F32 K1 -16.7(2) . . . .
F32 C32 F33 K4 -69.60(18) . . . .
F31 C32 F33 K4 177.76(14) . . . .
C31 C32 F33 K4 51.85(19) . . . .
F32 C32 F33 K4 162.44(11) . . . 3_666
F31 C32 F33 K4 49.8(3) . . . 3_666
C31 C32 F33 K4 -76.1(2) . . . 3_666
F34 C33 F35 K4 -29.5(3) . . . 3_666
F36 C33 F35 K4 -142.41(14) . . . 3_666
C31 C33 F35 K4 96.7(2) . . . 3_666
F34 C33 F36 K3 172.75(15) . . . .
F35 C33 F36 K3 -75.24(17) . . . .
C31 C33 F36 K3 47.2(2) . . . .
