#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:19:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180072 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/18/7051831.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_7051831
loop_
_publ_author_name
'Polavarapu, Prasad'
'Melander, Helena'
'Langer, Vratislav'
'Gogoll, Adolf'
'Grennberg, Helena'
_publ_section_title
;
 Modulation and binding properties of extended glycoluril molecular
 clips
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              643
_journal_paper_doi               10.1039/b715208f
_journal_volume                  32
_journal_year                    2008
_chemical_formula_moiety
'C60 H42 N8 O6, F6 P, H4 N, 3 C H Cl3, 2C H4 O'
_chemical_formula_sum            'C65 H57 Cl9 F6 N9 O8 P'
_chemical_formula_weight         1556.22
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.400(1)
_cell_angle_beta                 97.683(1)
_cell_angle_gamma                91.180(1)
_cell_formula_units_Z            2
_cell_length_a                   13.8819(8)
_cell_length_b                   15.8365(9)
_cell_length_c                   16.0976(9)
_cell_measurement_reflns_used    6098
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      31.56
_cell_measurement_theta_min      2.09
_cell_volume                     3489.6(3)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction
'SAINT (Bruker, 2003) & SADABS (Sheldrick, 2003)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2007)'
_computing_publication_material  'SHELXTL (Bruker, 2003)'
_computing_structure_refinement  'SHELXTL (Bruker, 2003)'
_computing_structure_solution    'SHELXTL (Bruker, 2003)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Siemens CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27665
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.48
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.461
_exptl_absorpt_correction_T_max  0.9216
_exptl_absorpt_correction_T_min  0.5733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
3 CCl₃H and 2 CH₃OH per asymmetric unit were squeezes out by PLATON
due to their disorder.
;
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         12942
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1080P)²+0.7123P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1589
_refine_ls_wR_factor_ref         0.1671
_reflns_number_gt                9601
_reflns_number_total             12942
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b715208f.txt
_cod_data_source_block           bs
_cod_database_code               7051831
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P P 0.27955(5) 0.29118(4) 0.34522(4) 0.03712(18) Uani 1 1 d . . .
F1 F 0.17697(14) 0.28898(14) 0.37787(13) 0.0758(6) Uani 1 1 d . . .
F2 F 0.32485(18) 0.34605(16) 0.42917(12) 0.0929(8) Uani 1 1 d . . .
F3 F 0.25409(16) 0.37475(12) 0.30109(14) 0.0745(6) Uani 1 1 d . . .
F4 F 0.30542(14) 0.20594(14) 0.38729(13) 0.0731(6) Uani 1 1 d . . .
F5 F 0.38122(13) 0.29319(14) 0.31197(12) 0.0676(5) Uani 1 1 d . . .
F6 F 0.23348(13) 0.23586(11) 0.26155(10) 0.0578(4) Uani 1 1 d . . .
N1F N 1.25500(14) 0.13194(12) 0.08167(13) 0.0318(4) Uani 1 1 d D . .
H1F H 1.2128(17) 0.1708(15) 0.1031(16) 0.060(5) Uiso 1 1 d D . .
H2F H 1.2750(19) 0.1534(16) 0.0350(14) 0.060(5) Uiso 1 1 d D . .
H3F H 1.2240(18) 0.0811(13) 0.0678(16) 0.060(5) Uiso 1 1 d D . .
H4F H 1.3081(16) 0.1298(17) 0.1221(15) 0.060(5) Uiso 1 1 d D . .
O1 O 0.43279(10) 0.29181(9) 0.09946(9) 0.0248(3) Uani 1 1 d . . .
O2 O 0.73651(11) 0.50887(9) 0.05528(9) 0.0292(3) Uani 1 1 d . . .
O3 O 0.92522(11) 0.37961(10) 0.17515(9) 0.0294(3) Uani 1 1 d . . .
O4 O 0.60868(10) 0.16380(10) 0.17278(9) 0.0288(3) Uani 1 1 d . . .
O5 O 1.08713(10) 0.23172(9) 0.10469(9) 0.0249(3) Uani 1 1 d . . .
O6 O 0.75700(10) 0.01969(9) 0.04252(9) 0.0255(3) Uani 1 1 d . . .
N1 N 0.65885(12) 0.28150(11) 0.26663(10) 0.0216(4) Uani 1 1 d . . .
N2 N 0.79172(12) 0.37427(11) 0.24569(10) 0.0229(4) Uani 1 1 d . . .
N3 N 0.76449(12) 0.18159(11) 0.24253(10) 0.0218(4) Uani 1 1 d . . .
N4 N 0.90444(12) 0.27765(11) 0.26592(10) 0.0224(4) Uani 1 1 d . . .
N5 N 0.44000(12) 0.34530(11) -0.05558(10) 0.0221(4) Uani 1 1 d . . .
N6 N 0.60093(12) 0.45178(11) -0.08314(10) 0.0230(4) Uani 1 1 d . . .
N7 N 0.87155(12) 0.03087(10) -0.08230(10) 0.0221(4) Uani 1 1 d . . .
N8 N 1.04532(12) 0.13900(11) -0.04820(11) 0.0234(4) Uani 1 1 d . . .
C1 C 0.58295(15) 0.36620(13) 0.15363(12) 0.0218(4) Uani 1 1 d . . .
C2 C 0.50998(14) 0.34284(13) 0.08828(13) 0.0218(4) Uani 1 1 d . . .
C3 C 0.51438(14) 0.37080(12) 0.00771(12) 0.0207(4) Uani 1 1 d . . .
C4 C 0.59291(15) 0.42448(12) -0.00548(12) 0.0217(4) Uani 1 1 d . . .
C5 C 0.66569(14) 0.44973(13) 0.06374(12) 0.0218(4) Uani 1 1 d . . .
C6 C 0.66203(14) 0.42025(12) 0.14116(12) 0.0213(4) Uani 1 1 d . . .
C7 C 0.74153(15) 0.44632(13) 0.21349(13) 0.0243(4) Uani 1 1 d . . .
H7A H 0.7892 0.4849 0.1943 0.029 Uiso 1 1 calc R . .
H7B H 0.7127 0.4780 0.2596 0.029 Uiso 1 1 calc R . .
C8 C 0.57716(15) 0.33413(13) 0.23914(12) 0.0238(4) Uani 1 1 d . . .
H8A H 0.5756 0.3834 0.2816 0.029 Uiso 1 1 calc R . .
H8B H 0.5156 0.3006 0.2363 0.029 Uiso 1 1 calc R . .
C9 C 0.75230(14) 0.32171(13) 0.30340(12) 0.0222(4) Uani 1 1 d . . .
C10 C 0.87802(15) 0.34700(13) 0.22308(12) 0.0230(4) Uani 1 1 d . . .
C11 C 0.82299(14) 0.24459(13) 0.30193(12) 0.0221(4) Uani 1 1 d . . .
C12 C 0.67116(14) 0.20524(13) 0.22178(12) 0.0222(4) Uani 1 1 d . . .
C13 C 0.80335(15) 0.10405(13) 0.20748(13) 0.0232(4) Uani 1 1 d . . .
H13A H 0.7487 0.0635 0.1853 0.028 Uiso 1 1 calc R . .
H13B H 0.8441 0.0784 0.2531 0.028 Uiso 1 1 calc R . .
C14 C 0.97787(15) 0.22149(14) 0.23841(13) 0.0252(4) Uani 1 1 d . . .
H14A H 0.9936 0.1808 0.2809 0.030 Uiso 1 1 calc R . .
H14B H 1.0378 0.2557 0.2361 0.030 Uiso 1 1 calc R . .
C15 C 0.94809(14) 0.17188(13) 0.15291(12) 0.0220(4) Uani 1 1 d . . .
C16 C 1.00447(14) 0.17975(13) 0.08952(12) 0.0211(4) Uani 1 1 d . . .
C17 C 0.98305(14) 0.13160(13) 0.01069(12) 0.0218(4) Uani 1 1 d . . .
C18 C 0.89857(15) 0.07811(13) -0.00571(13) 0.0225(4) Uani 1 1 d . . .
C19 C 0.83905(14) 0.07266(12) 0.05933(13) 0.0221(4) Uani 1 1 d . . .
C20 C 0.86387(14) 0.11670(12) 0.13732(12) 0.0200(4) Uani 1 1 d . . .
C21 C 0.74840(16) 0.36813(14) 0.38927(13) 0.0285(5) Uani 1 1 d . . .
C22 C 0.81411(18) 0.43450(15) 0.41965(14) 0.0355(5) Uani 1 1 d . . .
H22 H 0.8584 0.4539 0.3848 0.043 Uiso 1 1 calc R . .
C23 C 0.8151(2) 0.47290(17) 0.50156(16) 0.0463(7) Uani 1 1 d . . .
H23 H 0.8594 0.5191 0.5221 0.056 Uiso 1 1 calc R . .
C24 C 0.7516(2) 0.44365(19) 0.55292(16) 0.0496(7) Uani 1 1 d . . .
H24 H 0.7533 0.4690 0.6090 0.059 Uiso 1 1 calc R . .
C25 C 0.6868(2) 0.37866(19) 0.52292(16) 0.0456(6) Uani 1 1 d . . .
H25 H 0.6429 0.3593 0.5581 0.055 Uiso 1 1 calc R . .
C26 C 0.68426(18) 0.34035(16) 0.44136(14) 0.0342(5) Uani 1 1 d . . .
H26 H 0.6387 0.2951 0.4210 0.041 Uiso 1 1 calc R . .
C27 C 0.85283(16) 0.21258(14) 0.38769(13) 0.0270(5) Uani 1 1 d . . .
C28 C 0.93559(18) 0.24753(16) 0.43893(14) 0.0358(5) Uani 1 1 d . . .
H28 H 0.9776 0.2861 0.4182 0.043 Uiso 1 1 calc R . .
C29 C 0.9560(2) 0.22527(18) 0.52084(16) 0.0458(7) Uani 1 1 d . . .
H29 H 1.0123 0.2489 0.5560 0.055 Uiso 1 1 calc R . .
C30 C 0.8955(2) 0.16947(18) 0.55163(16) 0.0476(7) Uani 1 1 d . . .
H30 H 0.9095 0.1558 0.6081 0.057 Uiso 1 1 calc R . .
C31 C 0.8144(2) 0.13337(17) 0.50044(16) 0.0443(6) Uani 1 1 d . . .
H31 H 0.7734 0.0939 0.5213 0.053 Uiso 1 1 calc R . .
C32 C 0.79271(19) 0.15493(15) 0.41807(15) 0.0350(5) Uani 1 1 d . . .
H32 H 0.7369 0.1302 0.3828 0.042 Uiso 1 1 calc R . .
C33 C 0.44716(15) 0.37406(12) -0.12804(12) 0.0221(4) Uani 1 1 d . . .
C34 C 0.52933(15) 0.42683(13) -0.14195(13) 0.0226(4) Uani 1 1 d . . .
C35 C 0.38056(15) 0.36043(13) -0.20710(13) 0.0237(4) Uani 1 1 d . . .
C36 C 0.42534(15) 0.40166(13) -0.26655(13) 0.0245(4) Uani 1 1 d . . .
C37 C 0.51488(15) 0.44270(13) -0.23119(13) 0.0236(4) Uani 1 1 d . . .
C38 C 0.29081(16) 0.32174(14) -0.23077(14) 0.0298(5) Uani 1 1 d . . .
H38 H 0.2582 0.2950 -0.1915 0.036 Uiso 1 1 calc R . .
C39 C 0.24784(17) 0.32272(15) -0.31581(14) 0.0327(5) Uani 1 1 d . . .
H39 H 0.1861 0.2950 -0.3332 0.039 Uiso 1 1 calc R . .
C40 C 0.29184(17) 0.36202(14) -0.37386(14) 0.0310(5) Uani 1 1 d . . .
H40 H 0.2607 0.3606 -0.4303 0.037 Uiso 1 1 calc R . .
C41 C 0.38361(16) 0.40482(13) -0.35025(13) 0.0266(5) Uani 1 1 d . . .
C42 C 0.43704(17) 0.45236(14) -0.40041(13) 0.0300(5) Uani 1 1 d . . .
H42 H 0.4122 0.4568 -0.4577 0.036 Uiso 1 1 calc R . .
C43 C 0.52422(17) 0.49188(14) -0.36652(13) 0.0305(5) Uani 1 1 d . . .
H43 H 0.5581 0.5237 -0.4013 0.037 Uiso 1 1 calc R . .
C44 C 0.56588(16) 0.48726(14) -0.28179(13) 0.0281(5) Uani 1 1 d . . .
H44 H 0.6272 0.5141 -0.2604 0.034 Uiso 1 1 calc R . .
C45 C 0.92949(15) 0.04154(13) -0.13897(12) 0.0224(4) Uani 1 1 d . . .
C46 C 1.01716(14) 0.09498(13) -0.12096(13) 0.0223(4) Uani 1 1 d . . .
C47 C 0.92194(15) 0.00440(13) -0.22719(13) 0.0242(4) Uani 1 1 d . . .
C48 C 1.00547(15) 0.03578(12) -0.25808(12) 0.0223(4) Uani 1 1 d . . .
C49 C 1.06578(15) 0.08956(13) -0.19667(13) 0.0233(4) Uani 1 1 d . . .
C50 C 0.85696(15) -0.04929(14) -0.28039(14) 0.0272(5) Uani 1 1 d . . .
H50 H 0.8000 -0.0711 -0.2619 0.033 Uiso 1 1 calc R . .
C51 C 0.87732(17) -0.07117(14) -0.36355(14) 0.0292(5) Uani 1 1 d . . .
H51 H 0.8325 -0.1079 -0.4007 0.035 Uiso 1 1 calc R . .
C52 C 0.95898(16) -0.04158(14) -0.39273(13) 0.0280(5) Uani 1 1 d . . .
H52 H 0.9701 -0.0589 -0.4487 0.034 Uiso 1 1 calc R . .
C53 C 1.02683(15) 0.01482(13) -0.33979(13) 0.0243(4) Uani 1 1 d . . .
C54 C 1.11467(16) 0.05109(14) -0.35900(13) 0.0274(5) Uani 1 1 d . . .
H54 H 1.1326 0.0395 -0.4138 0.033 Uiso 1 1 calc R . .
C55 C 1.17393(17) 0.10273(14) -0.29909(14) 0.0305(5) Uani 1 1 d . . .
H55 H 1.2325 0.1258 -0.3135 0.037 Uiso 1 1 calc R . .
C56 C 1.15068(16) 0.12281(14) -0.21633(14) 0.0272(5) Uani 1 1 d . . .
H56 H 1.1929 0.1584 -0.1758 0.033 Uiso 1 1 calc R . .
C57 C 0.34506(16) 0.33685(14) 0.10711(15) 0.0315(5) Uani 1 1 d . . .
H57A H 0.3565 0.3801 0.1554 0.047 Uiso 1 1 calc R . .
H57B H 0.2932 0.2969 0.1155 0.047 Uiso 1 1 calc R . .
H57C H 0.3257 0.3642 0.0556 0.047 Uiso 1 1 calc R . .
C58 C 0.81121(18) 0.47779(18) 0.00782(16) 0.0411(6) Uani 1 1 d . . .
H58A H 0.8422 0.4300 0.0339 0.062 Uiso 1 1 calc R . .
H58B H 0.8600 0.5233 0.0072 0.062 Uiso 1 1 calc R . .
H58C H 0.7824 0.4589 -0.0500 0.062 Uiso 1 1 calc R . .
C59 C 1.08196(17) 0.30761(14) 0.06078(16) 0.0339(5) Uani 1 1 d . . .
H59A H 1.1004 0.2946 0.0044 0.051 Uiso 1 1 calc R . .
H59B H 1.1266 0.3517 0.0923 0.051 Uiso 1 1 calc R . .
H59C H 1.0154 0.3279 0.0559 0.051 Uiso 1 1 calc R . .
C60 C 0.67535(16) 0.05954(15) -0.00204(15) 0.0335(5) Uani 1 1 d . . .
H60A H 0.6592 0.1104 0.0322 0.050 Uiso 1 1 calc R . .
H60B H 0.6191 0.0197 -0.0128 0.050 Uiso 1 1 calc R . .
H60C H 0.6925 0.0755 -0.0557 0.050 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F5 P F1 179.53(11) . . ?
F5 P F2 90.09(11) . . ?
F1 P F2 90.35(12) . . ?
F5 P F3 88.56(11) . . ?
F1 P F3 91.28(12) . . ?
F2 P F3 90.68(13) . . ?
F5 P F6 90.35(10) . . ?
F1 P F6 89.21(11) . . ?
F2 P F6 179.50(11) . . ?
F3 P F6 89.56(11) . . ?
F5 P F4 90.72(11) . . ?
F1 P F4 89.44(12) . . ?
F2 P F4 90.60(13) . . ?
F3 P F4 178.52(12) . . ?
F6 P F4 89.16(11) . . ?
H1F N1F H2F 107.0(18) . . ?
H1F N1F H3F 109.8(19) . . ?
H2F N1F H3F 111.2(19) . . ?
H1F N1F H4F 107.4(18) . . ?
H2F N1F H4F 108.8(18) . . ?
H3F N1F H4F 112.4(19) . . ?
C2 O1 C57 113.66(16) . . ?
C5 O2 C58 114.99(17) . . ?
C16 O5 C59 115.02(16) . . ?
C19 O6 C60 112.33(16) . . ?
C12 N1 C9 111.13(16) . . ?
C12 N1 C8 119.94(16) . . ?
C9 N1 C8 119.79(16) . . ?
C10 N2 C7 123.97(17) . . ?
C10 N2 C9 113.27(16) . . ?
C7 N2 C9 122.71(17) . . ?
C12 N3 C13 123.87(17) . . ?
C12 N3 C11 112.91(16) . . ?
C13 N3 C11 123.18(16) . . ?
C10 N4 C11 110.73(16) . . ?
C10 N4 C14 120.38(17) . . ?
C11 N4 C14 120.66(17) . . ?
C33 N5 C3 115.17(17) . . ?
C34 N6 C4 114.71(17) . . ?
C45 N7 C18 114.46(17) . . ?
C46 N8 C17 114.19(17) . . ?
C2 C1 C6 120.17(18) . . ?
C2 C1 C8 119.03(18) . . ?
C6 C1 C8 120.80(17) . . ?
O1 C2 C1 120.93(17) . . ?
O1 C2 C3 118.93(17) . . ?
C1 C2 C3 120.14(18) . . ?
N5 C3 C2 117.88(17) . . ?
N5 C3 C4 121.95(18) . . ?
C2 C3 C4 120.16(18) . . ?
N6 C4 C3 122.02(18) . . ?
N6 C4 C5 119.46(17) . . ?
C3 C4 C5 118.52(17) . . ?
O2 C5 C6 119.35(17) . . ?
O2 C5 C4 119.71(17) . . ?
C6 C5 C4 120.77(18) . . ?
C5 C6 C1 120.19(18) . . ?
C5 C6 C7 119.91(18) . . ?
C1 C6 C7 119.89(17) . . ?
N2 C7 C6 112.54(17) . . ?
N2 C7 H7A 109.1 . . ?
C6 C7 H7A 109.1 . . ?
N2 C7 H7B 109.1 . . ?
C6 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
N1 C8 C1 113.12(16) . . ?
N1 C8 H8A 109.0 . . ?
C1 C8 H8A 109.0 . . ?
N1 C8 H8B 109.0 . . ?
C1 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
N1 C9 N2 111.78(16) . . ?
N1 C9 C21 112.33(17) . . ?
N2 C9 C21 113.05(17) . . ?
N1 C9 C11 102.42(15) . . ?
N2 C9 C11 101.06(15) . . ?
C21 C9 C11 115.27(16) . . ?
O3 C10 N2 126.0(2) . . ?
O3 C10 N4 125.73(19) . . ?
N2 C10 N4 108.27(17) . . ?
N4 C11 N3 111.56(16) . . ?
N4 C11 C27 113.00(16) . . ?
N3 C11 C27 112.75(17) . . ?
N4 C11 C9 103.01(16) . . ?
N3 C11 C9 101.31(15) . . ?
C27 C11 C9 114.26(16) . . ?
O4 C12 N3 125.18(19) . . ?
O4 C12 N1 126.23(19) . . ?
N3 C12 N1 108.57(17) . . ?
N3 C13 C20 113.81(16) . . ?
N3 C13 H13A 108.8 . . ?
C20 C13 H13A 108.8 . . ?
N3 C13 H13B 108.8 . . ?
C20 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
N4 C14 C15 114.35(16) . . ?
N4 C14 H14A 108.7 . . ?
C15 C14 H14A 108.7 . . ?
N4 C14 H14B 108.7 . . ?
C15 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C16 C15 C20 119.39(18) . . ?
C16 C15 C14 119.25(18) . . ?
C20 C15 C14 121.36(18) . . ?
O5 C16 C15 119.69(17) . . ?
O5 C16 C17 118.75(17) . . ?
C15 C16 C17 121.43(18) . . ?
N8 C17 C16 118.48(17) . . ?
N8 C17 C18 122.16(18) . . ?
C16 C17 C18 119.35(18) . . ?
N7 C18 C17 122.55(18) . . ?
N7 C18 C19 118.81(17) . . ?
C17 C18 C19 118.64(18) . . ?
C20 C19 O6 120.86(17) . . ?
C20 C19 C18 121.15(18) . . ?
O6 C19 C18 117.96(17) . . ?
C19 C20 C15 119.90(18) . . ?
C19 C20 C13 119.85(17) . . ?
C15 C20 C13 120.21(17) . . ?
C22 C21 C26 119.3(2) . . ?
C22 C21 C9 120.1(2) . . ?
C26 C21 C9 120.4(2) . . ?
C21 C22 C23 119.9(2) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C22 120.0(3) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 120.0(2) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.6(3) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C21 120.2(2) . . ?
C25 C26 H26 119.9 . . ?
C21 C26 H26 119.9 . . ?
C28 C27 C32 120.0(2) . . ?
C28 C27 C11 119.7(2) . . ?
C32 C27 C11 120.0(2) . . ?
C27 C28 C29 119.3(3) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C30 C29 C28 120.9(3) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C31 120.0(2) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C32 119.9(3) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C27 C32 C31 119.9(2) . . ?
C27 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
N5 C33 C34 122.65(18) . . ?
N5 C33 C35 129.09(18) . . ?
C34 C33 C35 108.25(17) . . ?
N6 C34 C33 123.42(18) . . ?
N6 C34 C37 129.37(18) . . ?
C33 C34 C37 107.20(17) . . ?
C38 C35 C36 119.34(19) . . ?
C38 C35 C33 134.8(2) . . ?
C36 C35 C33 105.84(17) . . ?
C41 C36 C35 123.7(2) . . ?
C41 C36 C37 123.8(2) . . ?
C35 C36 C37 112.49(18) . . ?
C44 C37 C36 118.84(19) . . ?
C44 C37 C34 135.0(2) . . ?
C36 C37 C34 106.17(17) . . ?
C35 C38 C39 118.0(2) . . ?
C35 C38 H38 121.0 . . ?
C39 C38 H38 121.0 . . ?
C40 C39 C38 122.7(2) . . ?
C40 C39 H39 118.7 . . ?
C38 C39 H39 118.7 . . ?
C39 C40 C41 120.4(2) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C36 C41 C42 116.1(2) . . ?
C36 C41 C40 115.9(2) . . ?
C42 C41 C40 128.0(2) . . ?
C43 C42 C41 120.4(2) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C42 C43 C44 122.8(2) . . ?
C42 C43 H43 118.6 . . ?
C44 C43 H43 118.6 . . ?
C37 C44 C43 118.1(2) . . ?
C37 C44 H44 120.9 . . ?
C43 C44 H44 120.9 . . ?
N7 C45 C46 122.55(18) . . ?
N7 C45 C47 129.55(18) . . ?
C46 C45 C47 107.89(17) . . ?
N8 C46 C45 123.99(18) . . ?
N8 C46 C49 127.99(18) . . ?
C45 C46 C49 108.03(17) . . ?
C50 C47 C48 118.76(19) . . ?
C50 C47 C45 135.7(2) . . ?
C48 C47 C45 105.50(17) . . ?
C53 C48 C49 123.50(19) . . ?
C53 C48 C47 123.91(19) . . ?
C49 C48 C47 112.58(18) . . ?
C56 C49 C48 119.41(19) . . ?
C56 C49 C46 134.61(19) . . ?
C48 C49 C46 105.98(17) . . ?
C47 C50 C51 118.1(2) . . ?
C47 C50 H50 120.9 . . ?
C51 C50 H50 120.9 . . ?
C52 C51 C50 122.9(2) . . ?
C52 C51 H51 118.6 . . ?
C50 C51 H51 118.6 . . ?
C51 C52 C53 120.4(2) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
C48 C53 C54 116.01(19) . . ?
C48 C53 C52 115.92(19) . . ?
C54 C53 C52 128.1(2) . . ?
C55 C54 C53 120.6(2) . . ?
C55 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
C54 C55 C56 122.3(2) . . ?
C54 C55 H55 118.9 . . ?
C56 C55 H55 118.9 . . ?
C49 C56 C55 118.2(2) . . ?
C49 C56 H56 120.9 . . ?
C55 C56 H56 120.9 . . ?
O1 C57 H57A 109.5 . . ?
O1 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
O1 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O2 C58 H58A 109.5 . . ?
O2 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
O2 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O5 C59 H59A 109.5 . . ?
O5 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
O5 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O6 C60 H60A 109.5 . . ?
O6 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
O6 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P F5 1.5757(18) . ?
P F1 1.5832(19) . ?
P F2 1.5830(18) . ?
P F3 1.584(2) . ?
P F6 1.5860(16) . ?
P F4 1.593(2) . ?
N1F H1F 0.933(19) . ?
N1F H2F 0.926(19) . ?
N1F H3F 0.899(19) . ?
N1F H4F 0.919(19) . ?
O1 C2 1.370(2) . ?
O1 C57 1.438(3) . ?
O2 C5 1.373(2) . ?
O2 C58 1.436(3) . ?
O3 C10 1.220(2) . ?
O4 C12 1.225(2) . ?
O5 C16 1.379(2) . ?
O5 C59 1.449(3) . ?
O6 C19 1.382(2) . ?
O6 C60 1.447(3) . ?
N1 C12 1.373(3) . ?
N1 C9 1.459(3) . ?
N1 C8 1.467(3) . ?
N2 C10 1.365(3) . ?
N2 C7 1.450(3) . ?
N2 C9 1.455(3) . ?
N3 C12 1.363(3) . ?
N3 C13 1.448(3) . ?
N3 C11 1.466(3) . ?
N4 C10 1.381(3) . ?
N4 C11 1.448(3) . ?
N4 C14 1.453(3) . ?
N5 C33 1.306(3) . ?
N5 C3 1.375(3) . ?
N6 C34 1.305(3) . ?
N6 C4 1.378(3) . ?
N7 C45 1.314(3) . ?
N7 C18 1.383(3) . ?
N8 C46 1.313(3) . ?
N8 C17 1.377(3) . ?
C1 C2 1.377(3) . ?
C1 C6 1.425(3) . ?
C1 C8 1.523(3) . ?
C2 C3 1.418(3) . ?
C3 C4 1.419(3) . ?
C4 C5 1.422(3) . ?
C5 C6 1.378(3) . ?
C6 C7 1.514(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C21 1.512(3) . ?
C9 C11 1.583(3) . ?
C11 C27 1.524(3) . ?
C13 C20 1.520(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.521(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.379(3) . ?
C15 C20 1.425(3) . ?
C16 C17 1.410(3) . ?
C17 C18 1.413(3) . ?
C18 C19 1.425(3) . ?
C19 C20 1.375(3) . ?
C21 C22 1.386(3) . ?
C21 C26 1.394(3) . ?
C22 C23 1.397(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.362(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.393(3) . ?
C27 C32 1.389(3) . ?
C28 C29 1.391(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.376(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.382(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.396(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.454(3) . ?
C33 C35 1.465(3) . ?
C34 C37 1.470(3) . ?
C35 C38 1.368(3) . ?
C35 C36 1.410(3) . ?
C36 C41 1.400(3) . ?
C36 C37 1.414(3) . ?
C37 C44 1.380(3) . ?
C38 C39 1.420(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.371(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.419(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.421(3) . ?
C42 C43 1.372(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.418(3) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.449(3) . ?
C45 C47 1.474(3) . ?
C46 C49 1.467(3) . ?
C47 C50 1.377(3) . ?
C47 C48 1.420(3) . ?
C48 C53 1.398(3) . ?
C48 C49 1.412(3) . ?
C49 C56 1.368(3) . ?
C50 C51 1.418(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.374(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.421(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.421(3) . ?
C54 C55 1.374(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.421(3) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1F H1F O5 0.933(19) 2.01(2) 2.887(2) 155(2) .
N1F H1F F6 0.933(19) 2.64(2) 3.246(3) 124(2) 1_655
N1F H3F N7 0.899(19) 2.24(2) 3.091(2) 157(2) 2_755
N1F H3F O6 0.899(19) 2.32(2) 2.963(2) 128(2) 2_755
C7 H7A O2 0.99 2.33 2.811(2) 109.0 .
C8 H8B F5 0.99 2.37 3.181(3) 138.9 .
C8 H8B O1 0.99 2.34 2.824(2) 109.5 .
C13 H13A O4 0.99 2.53 2.883(3) 100.4 .
C13 H13A O6 0.99 2.36 2.844(2) 109.5 .
C14 H14B O5 0.99 2.31 2.809(2) 110.1 .
C22 H22 N2 0.95 2.52 2.846(3) 100.5 .
C26 H26 N1 0.95 2.53 2.852(3) 100.1 .
C28 H28 N4 0.95 2.51 2.847(3) 100.6 .
C32 H32 N3 0.95 2.54 2.873(3) 100.5 .
C40 H40 F2 0.95 2.53 3.251(3) 132.5 1_554
C51 H51 F4 0.95 2.49 3.240(3) 136.4 2_655
C57 H57C N5 0.98 2.55 3.098(3) 115.4 .
C58 H58C N6 0.98 2.50 3.087(3) 118.1 .
C59 H59A N8 0.98 2.59 3.048(3) 108.3 .
C59 H59C O3 0.98 2.51 3.194(3) 126.5 .
C60 H60A O4 0.98 2.53 3.374(3) 143.9 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C57 O1 C2 C1 103.3(2) . . . . ?
C57 O1 C2 C3 -77.4(2) . . . . ?
C6 C1 C2 O1 -179.15(18) . . . . ?
C8 C1 C2 O1 0.3(3) . . . . ?
C6 C1 C2 C3 1.5(3) . . . . ?
C8 C1 C2 C3 -179.06(18) . . . . ?
C33 N5 C3 C2 178.97(18) . . . . ?
C33 N5 C3 C4 0.0(3) . . . . ?
O1 C2 C3 N5 0.3(3) . . . . ?
C1 C2 C3 N5 179.61(18) . . . . ?
O1 C2 C3 C4 179.29(18) . . . . ?
C1 C2 C3 C4 -1.4(3) . . . . ?
C34 N6 C4 C3 2.3(3) . . . . ?
C34 N6 C4 C5 -178.43(19) . . . . ?
N5 C3 C4 N6 -2.3(3) . . . . ?
C2 C3 C4 N6 178.74(19) . . . . ?
N5 C3 C4 C5 178.43(18) . . . . ?
C2 C3 C4 C5 -0.5(3) . . . . ?
C58 O2 C5 C6 109.0(2) . . . . ?
C58 O2 C5 C4 -75.7(2) . . . . ?
N6 C4 C5 O2 7.8(3) . . . . ?
C3 C4 C5 O2 -172.86(18) . . . . ?
N6 C4 C5 C6 -176.95(19) . . . . ?
C3 C4 C5 C6 2.3(3) . . . . ?
O2 C5 C6 C1 172.99(18) . . . . ?
C4 C5 C6 C1 -2.2(3) . . . . ?
O2 C5 C6 C7 -6.2(3) . . . . ?
C4 C5 C6 C7 178.59(18) . . . . ?
C2 C1 C6 C5 0.3(3) . . . . ?
C8 C1 C6 C5 -179.13(18) . . . . ?
C2 C1 C6 C7 179.45(19) . . . . ?
C8 C1 C6 C7 0.0(3) . . . . ?
C10 N2 C7 C6 97.5(2) . . . . ?
C9 N2 C7 C6 -80.1(2) . . . . ?
C5 C6 C7 N2 -120.4(2) . . . . ?
C1 C6 C7 N2 60.4(2) . . . . ?
C12 N1 C8 C1 -64.3(2) . . . . ?
C9 N1 C8 C1 79.7(2) . . . . ?
C2 C1 C8 N1 118.6(2) . . . . ?
C6 C1 C8 N1 -62.0(2) . . . . ?
C12 N1 C9 N2 87.9(2) . . . . ?
C8 N1 C9 N2 -59.0(2) . . . . ?
C12 N1 C9 C21 -143.75(17) . . . . ?
C8 N1 C9 C21 69.3(2) . . . . ?
C12 N1 C9 C11 -19.5(2) . . . . ?
C8 N1 C9 C11 -166.40(16) . . . . ?
C10 N2 C9 N1 -117.40(18) . . . . ?
C7 N2 C9 N1 60.4(2) . . . . ?
C10 N2 C9 C21 114.67(19) . . . . ?
C7 N2 C9 C21 -67.5(2) . . . . ?
C10 N2 C9 C11 -9.1(2) . . . . ?
C7 N2 C9 C11 168.69(17) . . . . ?
C7 N2 C10 O3 1.7(3) . . . . ?
C9 N2 C10 O3 179.43(19) . . . . ?
C7 N2 C10 N4 179.76(17) . . . . ?
C9 N2 C10 N4 -2.5(2) . . . . ?
C11 N4 C10 O3 -167.29(19) . . . . ?
C14 N4 C10 O3 -18.6(3) . . . . ?
C11 N4 C10 N2 14.6(2) . . . . ?
C14 N4 C10 N2 163.27(17) . . . . ?
C10 N4 C11 N3 88.4(2) . . . . ?
C14 N4 C11 N3 -60.1(2) . . . . ?
C10 N4 C11 C27 -143.28(17) . . . . ?
C14 N4 C11 C27 68.2(2) . . . . ?
C10 N4 C11 C9 -19.5(2) . . . . ?
C14 N4 C11 C9 -168.03(16) . . . . ?
C12 N3 C11 N4 -118.26(18) . . . . ?
C13 N3 C11 N4 59.6(2) . . . . ?
C12 N3 C11 C27 113.32(19) . . . . ?
C13 N3 C11 C27 -68.8(2) . . . . ?
C12 N3 C11 C9 -9.2(2) . . . . ?
C13 N3 C11 C9 168.58(16) . . . . ?
N1 C9 C11 N4 131.91(15) . . . . ?
N2 C9 C11 N4 16.44(18) . . . . ?
C21 C9 C11 N4 -105.80(19) . . . . ?
N1 C9 C11 N3 16.39(18) . . . . ?
N2 C9 C11 N3 -99.09(16) . . . . ?
C21 C9 C11 N3 138.68(17) . . . . ?
N1 C9 C11 C27 -105.13(18) . . . . ?
N2 C9 C11 C27 139.39(17) . . . . ?
C21 C9 C11 C27 17.2(2) . . . . ?
C13 N3 C12 O4 1.4(3) . . . . ?
C11 N3 C12 O4 179.24(18) . . . . ?
C13 N3 C12 N1 179.77(17) . . . . ?
C11 N3 C12 N1 -2.4(2) . . . . ?
C9 N1 C12 O4 -167.07(19) . . . . ?
C8 N1 C12 O4 -20.2(3) . . . . ?
C9 N1 C12 N3 14.6(2) . . . . ?
C8 N1 C12 N3 161.46(16) . . . . ?
C12 N3 C13 C20 100.4(2) . . . . ?
C11 N3 C13 C20 -77.2(2) . . . . ?
C10 N4 C14 C15 -66.2(2) . . . . ?
C11 N4 C14 C15 79.3(2) . . . . ?
N4 C14 C15 C16 122.4(2) . . . . ?
N4 C14 C15 C20 -58.4(3) . . . . ?
C59 O5 C16 C15 -111.0(2) . . . . ?
C59 O5 C16 C17 72.9(2) . . . . ?
C20 C15 C16 O5 -178.71(17) . . . . ?
C14 C15 C16 O5 0.5(3) . . . . ?
C20 C15 C16 C17 -2.8(3) . . . . ?
C14 C15 C16 C17 176.45(18) . . . . ?
C46 N8 C17 C16 -176.94(18) . . . . ?
C46 N8 C17 C18 2.5(3) . . . . ?
O5 C16 C17 N8 -0.5(3) . . . . ?
C15 C16 C17 N8 -176.44(19) . . . . ?
O5 C16 C17 C18 -179.98(18) . . . . ?
C15 C16 C17 C18 4.1(3) . . . . ?
C45 N7 C18 C17 -1.6(3) . . . . ?
C45 N7 C18 C19 178.43(18) . . . . ?
N8 C17 C18 N7 -1.3(3) . . . . ?
C16 C17 C18 N7 178.19(19) . . . . ?
N8 C17 C18 C19 178.65(19) . . . . ?
C16 C17 C18 C19 -1.9(3) . . . . ?
C60 O6 C19 C20 99.3(2) . . . . ?
C60 O6 C19 C18 -82.6(2) . . . . ?
N7 C18 C19 C20 178.40(18) . . . . ?
C17 C18 C19 C20 -1.5(3) . . . . ?
N7 C18 C19 O6 0.3(3) . . . . ?
C17 C18 C19 O6 -179.61(17) . . . . ?
O6 C19 C20 C15 -179.14(17) . . . . ?
C18 C19 C20 C15 2.8(3) . . . . ?
O6 C19 C20 C13 2.9(3) . . . . ?
C18 C19 C20 C13 -175.06(18) . . . . ?
C16 C15 C20 C19 -0.7(3) . . . . ?
C14 C15 C20 C19 -179.91(18) . . . . ?
C16 C15 C20 C13 177.21(18) . . . . ?
C14 C15 C20 C13 -2.0(3) . . . . ?
N3 C13 C20 C19 -123.0(2) . . . . ?
N3 C13 C20 C15 59.1(2) . . . . ?
N1 C9 C21 C22 -155.48(19) . . . . ?
N2 C9 C21 C22 -27.8(3) . . . . ?
C11 C9 C21 C22 87.7(2) . . . . ?
N1 C9 C21 C26 29.8(3) . . . . ?
N2 C9 C21 C26 157.43(19) . . . . ?
C11 C9 C21 C26 -87.0(2) . . . . ?
C26 C21 C22 C23 -0.3(3) . . . . ?
C9 C21 C22 C23 -175.1(2) . . . . ?
C21 C22 C23 C24 1.1(4) . . . . ?
C22 C23 C24 C25 -1.4(4) . . . . ?
C23 C24 C25 C26 0.8(4) . . . . ?
C24 C25 C26 C21 0.1(4) . . . . ?
C22 C21 C26 C25 -0.3(3) . . . . ?
C9 C21 C26 C25 174.4(2) . . . . ?
N4 C11 C27 C28 27.6(3) . . . . ?
N3 C11 C27 C28 155.28(19) . . . . ?
C9 C11 C27 C28 -89.7(2) . . . . ?
N4 C11 C27 C32 -158.70(19) . . . . ?
N3 C11 C27 C32 -31.0(3) . . . . ?
C9 C11 C27 C32 83.9(2) . . . . ?
C32 C27 C28 C29 -1.2(3) . . . . ?
C11 C27 C28 C29 172.5(2) . . . . ?
C27 C28 C29 C30 -0.1(4) . . . . ?
C28 C29 C30 C31 1.4(4) . . . . ?
C29 C30 C31 C32 -1.4(4) . . . . ?
C28 C27 C32 C31 1.2(3) . . . . ?
C11 C27 C32 C31 -172.5(2) . . . . ?
C30 C31 C32 C27 0.1(4) . . . . ?
C3 N5 C33 C34 2.0(3) . . . . ?
C3 N5 C33 C35 -178.9(2) . . . . ?
C4 N6 C34 C33 -0.3(3) . . . . ?
C4 N6 C34 C37 -179.0(2) . . . . ?
N5 C33 C34 N6 -2.0(3) . . . . ?
C35 C33 C34 N6 178.76(19) . . . . ?
N5 C33 C34 C37 176.90(19) . . . . ?
C35 C33 C34 C37 -2.3(2) . . . . ?
N5 C33 C35 C38 5.7(4) . . . . ?
C34 C33 C35 C38 -175.1(2) . . . . ?
N5 C33 C35 C36 -176.8(2) . . . . ?
C34 C33 C35 C36 2.3(2) . . . . ?
C38 C35 C36 C41 -0.8(3) . . . . ?
C33 C35 C36 C41 -178.7(2) . . . . ?
C38 C35 C36 C37 176.47(19) . . . . ?
C33 C35 C36 C37 -1.5(2) . . . . ?
C41 C36 C37 C44 -1.4(3) . . . . ?
C35 C36 C37 C44 -178.65(19) . . . . ?
C41 C36 C37 C34 177.3(2) . . . . ?
C35 C36 C37 C34 0.0(2) . . . . ?
N6 C34 C37 C44 -1.4(4) . . . . ?
C33 C34 C37 C44 179.8(2) . . . . ?
N6 C34 C37 C36 -179.7(2) . . . . ?
C33 C34 C37 C36 1.4(2) . . . . ?
C36 C35 C38 C39 1.9(3) . . . . ?
C33 C35 C38 C39 179.1(2) . . . . ?
C35 C38 C39 C40 -1.3(4) . . . . ?
C38 C39 C40 C41 -0.6(4) . . . . ?
C35 C36 C41 C42 177.3(2) . . . . ?
C37 C36 C41 C42 0.3(3) . . . . ?
C35 C36 C41 C40 -1.1(3) . . . . ?
C37 C36 C41 C40 -178.0(2) . . . . ?
C39 C40 C41 C36 1.7(3) . . . . ?
C39 C40 C41 C42 -176.4(2) . . . . ?
C36 C41 C42 C43 0.1(3) . . . . ?
C40 C41 C42 C43 178.2(2) . . . . ?
C41 C42 C43 C44 0.6(4) . . . . ?
C36 C37 C44 C43 1.9(3) . . . . ?
C34 C37 C44 C43 -176.3(2) . . . . ?
C42 C43 C44 C37 -1.6(3) . . . . ?
C18 N7 C45 C46 3.1(3) . . . . ?
C18 N7 C45 C47 -177.8(2) . . . . ?
C17 N8 C46 C45 -1.1(3) . . . . ?
C17 N8 C46 C49 179.4(2) . . . . ?
N7 C45 C46 N8 -1.9(3) . . . . ?
C47 C45 C46 N8 178.83(19) . . . . ?
N7 C45 C46 C49 177.71(19) . . . . ?
C47 C45 C46 C49 -1.6(2) . . . . ?
N7 C45 C47 C50 1.5(4) . . . . ?
C46 C45 C47 C50 -179.3(2) . . . . ?
N7 C45 C47 C48 -178.4(2) . . . . ?
C46 C45 C47 C48 0.8(2) . . . . ?
C50 C47 C48 C53 -0.7(3) . . . . ?
C45 C47 C48 C53 179.24(19) . . . . ?
C50 C47 C48 C49 -179.65(19) . . . . ?
C45 C47 C48 C49 0.3(2) . . . . ?
C53 C48 C49 C56 -0.9(3) . . . . ?
C47 C48 C49 C56 178.09(19) . . . . ?
C53 C48 C49 C46 179.81(19) . . . . ?
C47 C48 C49 C46 -1.2(2) . . . . ?
N8 C46 C49 C56 2.1(4) . . . . ?
C45 C46 C49 C56 -177.5(2) . . . . ?
N8 C46 C49 C48 -178.7(2) . . . . ?
C45 C46 C49 C48 1.7(2) . . . . ?
C48 C47 C50 C51 0.5(3) . . . . ?
C45 C47 C50 C51 -179.3(2) . . . . ?
C47 C50 C51 C52 0.4(3) . . . . ?
C50 C51 C52 C53 -1.3(3) . . . . ?
C49 C48 C53 C54 0.0(3) . . . . ?
C47 C48 C53 C54 -178.85(19) . . . . ?
C49 C48 C53 C52 178.73(19) . . . . ?
C47 C48 C53 C52 -0.1(3) . . . . ?
C51 C52 C53 C48 1.1(3) . . . . ?
C51 C52 C53 C54 179.6(2) . . . . ?
C48 C53 C54 C55 0.6(3) . . . . ?
C52 C53 C54 C55 -177.9(2) . . . . ?
C53 C54 C55 C56 -0.4(3) . . . . ?
C48 C49 C56 C55 1.1(3) . . . . ?
C46 C49 C56 C55 -179.9(2) . . . . ?
C54 C55 C56 C49 -0.4(3) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.500 0.000 0.500 1221.6 253.0
