#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/29/1502951.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_1502951
loop_
_publ_author_name
'Su, Yong-Sheng'
'Chen, Chuan-Feng'
_publ_section_title
;
 Novel anthracene-based cylindrical macrotricyclic polyether: powerful
 host for bispyridinium dications.
;
_journal_issue                   8
_journal_name_full               'Organic letters'
_journal_page_first              1888
_journal_page_last               1891
_journal_paper_doi               10.1021/ol100589u
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety
'C64 H84 O20, C18 H18 N2, 2(F6 P), 2(C2 H3 N)'
_chemical_formula_sum            'C86 H108 F12 N4 O20 P2'
_chemical_formula_weight         1807.70
_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                79.289(5)
_cell_angle_beta                 85.127(6)
_cell_angle_gamma                88.981(6)
_cell_formula_units_Z            1
_cell_length_a                   11.732(2)
_cell_length_b                   12.020(2)
_cell_length_c                   18.224(3)
_cell_measurement_reflns_used    867
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.17
_cell_volume                     2516.0(7)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0552
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33952
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_T_max  0.9823
_exptl_absorpt_correction_T_min  0.9505
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             950
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         11507
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0754
_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)+(0.1095P)²+0.8380P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2040
_refine_ls_wR_factor_ref         0.2207
_reflns_number_gt                8063
_reflns_number_total             11507
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol100589u_si_004.cif
_cod_data_source_block           sa551
_cod_original_cell_volume        2516.1(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1502951
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
P1 P 0.27460(7) 0.09156(7) 0.23327(5) 0.0480(2) Uani 1 1 d .
F1 F 0.1699(2) 0.0591(2) 0.29358(17) 0.1157(11) Uani 1 1 d .
F2 F 0.2405(2) -0.0029(2) 0.18822(16) 0.0881(8) Uani 1 1 d .
F3 F 0.3166(3) 0.18558(18) 0.27627(13) 0.0949(9) Uani 1 1 d .
F4 F 0.20345(19) 0.1851(2) 0.18369(14) 0.0899(8) Uani 1 1 d .
F5 F 0.3520(2) 0.00068(16) 0.28165(11) 0.0678(6) Uani 1 1 d .
F6 F 0.38117(16) 0.12168(16) 0.17265(11) 0.0585(5) Uani 1 1 d .
O1 O 0.39927(15) 0.52129(14) 0.15322(9) 0.0322(4) Uani 1 1 d .
O2 O 0.53533(15) 0.36586(15) 0.07256(10) 0.0369(4) Uani 1 1 d .
O3 O 0.75042(16) 0.24898(17) 0.06997(10) 0.0425(5) Uani 1 1 d .
O4 O 0.45476(15) 0.72581(14) 0.16189(9) 0.0343(4) Uani 1 1 d .
O5 O 0.64859(15) 0.83915(15) 0.07735(10) 0.0364(4) Uani 1 1 d .
O6 O 0.88695(16) 0.80663(17) 0.06519(10) 0.0409(4) Uani 1 1 d .
O7 O 0.04741(15) 0.40843(17) 0.66815(9) 0.0381(4) Uani 1 1 d .
O8 O 0.03332(16) 0.21244(17) 0.78773(10) 0.0430(5) Uani 1 1 d .
O9 O 0.11008(16) 0.61212(17) 0.67827(10) 0.0399(4) Uani 1 1 d .
O10 O 0.12065(16) 0.72504(17) 0.80946(10) 0.0415(5) Uani 1 1 d .
N1 N 0.6881(2) 0.5420(2) 0.19837(13) 0.0401(5) Uani 1 1 d .
N2 N 0.1170(3) 0.4371(3) 0.05119(18) 0.0630(8) Uani 1 1 d .
C1 C 0.2030(2) 0.4618(2) 0.40573(13) 0.0286(5) Uani 1 1 d .
C2 C 0.1807(2) 0.5016(2) 0.47300(13) 0.0292(5) Uani 1 1 d .
C3 C 0.1225(2) 0.4324(2) 0.53779(14) 0.0334(5) Uani 1 1 d .
H3A H 0.0976 0.3589 0.5343 0.040 Uiso 1 1 calc R
C4 C 0.1019(2) 0.4695(2) 0.60441(13) 0.0336(5) Uani 1 1 d .
C5 C 0.1388(2) 0.5808(2) 0.61017(13) 0.0342(5) Uani 1 1 d .
C6 C 0.1971(2) 0.6456(2) 0.55090(14) 0.0344(5) Uani 1 1 d .
H6A H 0.2232 0.7179 0.5561 0.041 Uiso 1 1 calc R
C7 C 0.2209(2) 0.6100(2) 0.48082(13) 0.0318(5) Uani 1 1 d .
C8 C 0.2838(2) 0.6793(2) 0.41985(13) 0.0340(5) Uani 1 1 d .
C9 C 0.3047(2) 0.6393(2) 0.35235(13) 0.0299(5) Uani 1 1 d .
C10 C 0.3671(2) 0.7068(2) 0.28847(13) 0.0303(5) Uani 1 1 d .
H10A H 0.3896 0.7813 0.2914 0.036 Uiso 1 1 calc R
C11 C 0.3947(2) 0.6669(2) 0.22380(13) 0.0294(5) Uani 1 1 d .
C12 C 0.3617(2) 0.5555(2) 0.21874(12) 0.0288(5) Uani 1 1 d .
C13 C 0.2980(2) 0.4906(2) 0.27661(13) 0.0285(5) Uani 1 1 d .
H13A H 0.2737 0.4177 0.2714 0.034 Uiso 1 1 calc R
C14 C 0.26673(19) 0.5300(2) 0.34516(13) 0.0285(5) Uani 1 1 d .
C15 C 0.1609(2) 0.3469(2) 0.39698(16) 0.0419(6) Uani 1 1 d .
H15A H 0.1636 0.3430 0.3436 0.063 Uiso 1 1 calc R
H15B H 0.0820 0.3357 0.4194 0.063 Uiso 1 1 calc R
H15C H 0.2100 0.2876 0.4223 0.063 Uiso 1 1 calc R
C16 C 0.3293(3) 0.7922(2) 0.42708(16) 0.0546(9) Uani 1 1 d .
H16A H 0.4023 0.8066 0.3966 0.082 Uiso 1 1 calc R
H16B H 0.3411 0.7922 0.4797 0.082 Uiso 1 1 calc R
H16C H 0.2744 0.8516 0.4097 0.082 Uiso 1 1 calc R
C17 C 0.3701(2) 0.4075(2) 0.14880(14) 0.0336(5) Uani 1 1 d .
H17A H 0.2860 0.3985 0.1551 0.040 Uiso 1 1 calc R
H17B H 0.4033 0.3541 0.1896 0.040 Uiso 1 1 calc R
C18 C 0.4151(2) 0.3812(2) 0.07468(14) 0.0340(5) Uani 1 1 d .
H18A H 0.3784 0.3114 0.0665 0.041 Uiso 1 1 calc R
H18B H 0.3961 0.4439 0.0341 0.041 Uiso 1 1 calc R
C19 C 0.5716(2) 0.2945(2) 0.01981(15) 0.0399(6) Uani 1 1 d .
H19A H 0.5349 0.3198 -0.0274 0.048 Uiso 1 1 calc R
H19B H 0.5478 0.2155 0.0404 0.048 Uiso 1 1 calc R
C20 C 0.6981(2) 0.2996(3) 0.00436(15) 0.0437(7) Uani 1 1 d .
H20A H 0.7219 0.2590 -0.0370 0.052 Uiso 1 1 calc R
H20B H 0.7228 0.3794 -0.0111 0.052 Uiso 1 1 calc R
C21 C 0.8697(2) 0.2685(3) 0.06131(15) 0.0444(7) Uani 1 1 d .
H21A H 0.8846 0.3510 0.0496 0.053 Uiso 1 1 calc R
H21B H 0.9045 0.2347 0.0191 0.053 Uiso 1 1 calc R
C22 C 0.4863(2) 0.8384(2) 0.16633(14) 0.0349(5) Uani 1 1 d .
H22A H 0.5395 0.8364 0.2059 0.042 Uiso 1 1 calc R
H22B H 0.4175 0.8819 0.1793 0.042 Uiso 1 1 calc R
C23 C 0.5428(2) 0.8943(2) 0.09250(14) 0.0347(5) Uani 1 1 d .
H23A H 0.4919 0.8906 0.0524 0.042 Uiso 1 1 calc R
H23B H 0.5569 0.9750 0.0933 0.042 Uiso 1 1 calc R
C24 C 0.7145(2) 0.9004(2) 0.01493(15) 0.0399(6) Uani 1 1 d .
H24A H 0.7324 0.9763 0.0245 0.048 Uiso 1 1 calc R
H24B H 0.6706 0.9103 -0.0299 0.048 Uiso 1 1 calc R
C25 C 0.8239(2) 0.8372(2) 0.00108(14) 0.0393(6) Uani 1 1 d .
H25A H 0.8053 0.7675 -0.0171 0.047 Uiso 1 1 calc R
H25B H 0.8729 0.8848 -0.0391 0.047 Uiso 1 1 calc R
C26 C 0.9161(3) 0.9004(3) 0.09799(16) 0.0476(7) Uani 1 1 d .
H26A H 0.8481 0.9251 0.1268 0.057 Uiso 1 1 calc R
H26B H 0.9422 0.9646 0.0581 0.057 Uiso 1 1 calc R
C27 C 0.0080(2) 0.2990(3) 0.66111(14) 0.0408(6) Uani 1 1 d .
H27A H 0.0735 0.2526 0.6463 0.049 Uiso 1 1 calc R
H27B H -0.0465 0.3071 0.6218 0.049 Uiso 1 1 calc R
C28 C -0.0498(2) 0.2416(3) 0.73480(15) 0.0461(7) Uani 1 1 d .
H28A H -0.1077 0.2929 0.7533 0.055 Uiso 1 1 calc R
H28B H -0.0893 0.1725 0.7282 0.055 Uiso 1 1 calc R
C29 C -0.0094(3) 0.1347(3) 0.85118(15) 0.0480(7) Uani 1 1 d .
H29A H -0.0397 0.0673 0.8354 0.058 Uiso 1 1 calc R
H29B H -0.0728 0.1698 0.8783 0.058 Uiso 1 1 calc R
C30 C 0.1222(3) 0.7310(3) 0.67740(15) 0.0437(7) Uani 1 1 d .
H30A H 0.0913 0.7748 0.6319 0.052 Uiso 1 1 calc R
H30B H 0.2043 0.7497 0.6758 0.052 Uiso 1 1 calc R
C31 C 0.0599(3) 0.7635(3) 0.74562(15) 0.0480(7) Uani 1 1 d .
H31A H 0.0514 0.8468 0.7380 0.058 Uiso 1 1 calc R
H31B H -0.0176 0.7297 0.7536 0.058 Uiso 1 1 calc R
C32 C 0.0783(3) 0.7819(3) 0.86925(15) 0.0446(7) Uani 1 1 d .
H32A H -0.0060 0.7746 0.8772 0.054 Uiso 1 1 calc R
H32B H 0.0974 0.8634 0.8557 0.054 Uiso 1 1 calc R
C33 C 0.6337(3) 0.4468(3) 0.23290(17) 0.0460(7) Uani 1 1 d .
H33A H 0.6253 0.3873 0.2060 0.055 Uiso 1 1 calc R
C34 C 0.5902(3) 0.4339(3) 0.30601(16) 0.0437(6) Uani 1 1 d .
H34A H 0.5532 0.3653 0.3294 0.052 Uiso 1 1 calc R
C35 C 0.5995(2) 0.5206(2) 0.34655(16) 0.0388(6) Uani 1 1 d .
C36 C 0.6582(3) 0.6178(3) 0.30946(17) 0.0455(7) Uani 1 1 d .
H36A H 0.6682 0.6785 0.3351 0.055 Uiso 1 1 calc R
C37 C 0.7013(3) 0.6263(3) 0.23649(17) 0.0483(7) Uani 1 1 d .
H37A H 0.7414 0.6928 0.2122 0.058 Uiso 1 1 calc R
C38 C 0.7281(3) 0.5547(3) 0.11808(16) 0.0544(8) Uani 1 1 d .
H38A H 0.7528 0.4809 0.1069 0.082 Uiso 1 1 calc R
H38B H 0.7926 0.6077 0.1066 0.082 Uiso 1 1 calc R
H38C H 0.6656 0.5840 0.0875 0.082 Uiso 1 1 calc R
C39 C 0.5484(2) 0.5110(2) 0.42567(15) 0.0372(6) Uani 1 1 d .
C40 C 0.4802(3) 0.4184(3) 0.45916(17) 0.0474(7) Uani 1 1 d .
H40A H 0.4661 0.3611 0.4315 0.057 Uiso 1 1 calc R
C41 C 0.5673(3) 0.5908(3) 0.46749(17) 0.0468(7) Uani 1 1 d .
H41A H 0.6140 0.6542 0.4460 0.056 Uiso 1 1 calc R
C42 C 0.0331(4) 0.5375(4) 0.1571(3) 0.0789(12) Uani 1 1 d .
H42A H -0.0313 0.4942 0.1857 0.118 Uiso 1 1 calc R
H42B H 0.0068 0.6134 0.1353 0.118 Uiso 1 1 calc R
H42C H 0.0930 0.5438 0.1904 0.118 Uiso 1 1 calc R
C43 C 0.0783(3) 0.4805(3) 0.09797(18) 0.0485(7) Uani 1 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'
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'
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
F4 P1 F1 92.62(14) . .
F4 P1 F5 177.14(13) . .
F1 P1 F5 89.93(14) . .
F4 P1 F2 91.91(15) . .
F1 P1 F2 91.46(17) . .
F5 P1 F2 89.32(13) . .
F4 P1 F6 88.36(12) . .
F1 P1 F6 178.81(13) . .
F5 P1 F6 89.11(11) . .
F2 P1 F6 87.84(13) . .
F4 P1 F3 89.43(15) . .
F1 P1 F3 91.69(18) . .
F5 P1 F3 89.19(13) . .
F2 P1 F3 176.51(15) . .
F6 P1 F3 88.98(13) . .
C12 O1 C17 115.36(18) . .
C18 O2 C19 109.94(19) . .
C21 O3 C20 111.0(2) . .
C11 O4 C22 115.76(18) . .
C24 O5 C23 112.1(2) . .
C25 O6 C26 113.9(2) . .
C4 O7 C27 115.0(2) . .
C29 O8 C28 112.1(2) . .
C5 O9 C30 114.1(2) . .
C31 O10 C32 109.5(2) . .
C33 N1 C37 119.6(3) . .
C33 N1 C38 119.3(2) . .
C37 N1 C38 121.0(3) . .
C2 C1 C14 119.2(2) . .
C2 C1 C15 121.3(2) . .
C14 C1 C15 119.6(2) . .
C1 C2 C7 120.9(2) . .
C1 C2 C3 121.2(2) . .
C7 C2 C3 117.8(2) . .
C4 C3 C2 121.8(2) . .
C4 C3 H3A 119.1 . .
C2 C3 H3A 119.1 . .
O7 C4 C3 125.0(2) . .
O7 C4 C5 115.5(2) . .
C3 C4 C5 119.5(2) . .
C6 C5 O9 125.2(2) . .
C6 C5 C4 119.7(2) . .
O9 C5 C4 115.2(2) . .
C5 C6 C7 122.6(2) . .
C5 C6 H6A 118.7 . .
C7 C6 H6A 118.7 . .
C8 C7 C6 121.3(2) . .
C8 C7 C2 120.1(2) . .
C6 C7 C2 118.5(2) . .
C9 C8 C7 118.6(2) . .
C9 C8 C16 120.2(2) . .
C7 C8 C16 121.2(2) . .
C8 C9 C14 121.2(2) . .
C8 C9 C10 120.8(2) . .
C14 C9 C10 117.9(2) . .
C11 C10 C9 121.9(2) . .
C11 C10 H10A 119.1 . .
C9 C10 H10A 119.1 . .
O4 C11 C10 124.8(2) . .
O4 C11 C12 115.6(2) . .
C10 C11 C12 119.6(2) . .
C13 C12 O1 124.6(2) . .
C13 C12 C11 120.4(2) . .
O1 C12 C11 115.0(2) . .
C12 C13 C14 121.4(2) . .
C12 C13 H13A 119.3 . .
C14 C13 H13A 119.3 . .
C1 C14 C9 119.9(2) . .
C1 C14 C13 121.4(2) . .
C9 C14 C13 118.6(2) . .
C1 C15 H15A 109.5 . .
C1 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C1 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C8 C16 H16A 109.5 . .
C8 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C8 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
O1 C17 C18 110.1(2) . .
O1 C17 H17A 109.6 . .
C18 C17 H17A 109.6 . .
O1 C17 H17B 109.6 . .
C18 C17 H17B 109.6 . .
H17A C17 H17B 108.2 . .
O2 C18 C17 110.1(2) . .
O2 C18 H18A 109.6 . .
C17 C18 H18A 109.6 . .
O2 C18 H18B 109.6 . .
C17 C18 H18B 109.6 . .
H18A C18 H18B 108.2 . .
O2 C19 C20 110.0(2) . .
O2 C19 H19A 109.7 . .
C20 C19 H19A 109.7 . .
O2 C19 H19B 109.7 . .
C20 C19 H19B 109.7 . .
H19A C19 H19B 108.2 . .
O3 C20 C19 109.4(2) . .
O3 C20 H20A 109.8 . .
C19 C20 H20A 109.8 . .
O3 C20 H20B 109.8 . .
C19 C20 H20B 109.8 . .
H20A C20 H20B 108.2 . .
O3 C21 C32 110.1(2) . 2_666
O3 C21 H21A 109.7 . .
C32 C21 H21A 109.7 2_666 .
O3 C21 H21B 109.7 . .
C32 C21 H21B 109.7 2_666 .
H21A C21 H21B 108.2 . .
O4 C22 C23 109.2(2) . .
O4 C22 H22A 109.8 . .
C23 C22 H22A 109.8 . .
O4 C22 H22B 109.8 . .
C23 C22 H22B 109.8 . .
H22A C22 H22B 108.3 . .
O5 C23 C22 110.0(2) . .
O5 C23 H23A 109.7 . .
C22 C23 H23A 109.7 . .
O5 C23 H23B 109.7 . .
C22 C23 H23B 109.7 . .
H23A C23 H23B 108.2 . .
O5 C24 C25 109.6(2) . .
O5 C24 H24A 109.8 . .
C25 C24 H24A 109.8 . .
O5 C24 H24B 109.8 . .
C25 C24 H24B 109.8 . .
H24A C24 H24B 108.2 . .
O6 C25 C24 114.2(2) . .
O6 C25 H25A 108.7 . .
C24 C25 H25A 108.7 . .
O6 C25 H25B 108.7 . .
C24 C25 H25B 108.7 . .
H25A C25 H25B 107.6 . .
O6 C26 C29 109.2(3) . 2_666
O6 C26 H26A 109.8 . .
C29 C26 H26A 109.8 2_666 .
O6 C26 H26B 109.8 . .
C29 C26 H26B 109.8 2_666 .
H26A C26 H26B 108.3 . .
O7 C27 C28 109.4(2) . .
O7 C27 H27A 109.8 . .
C28 C27 H27A 109.8 . .
O7 C27 H27B 109.8 . .
C28 C27 H27B 109.8 . .
H27A C27 H27B 108.3 . .
O8 C28 C27 109.5(2) . .
O8 C28 H28A 109.8 . .
C27 C28 H28A 109.8 . .
O8 C28 H28B 109.8 . .
C27 C28 H28B 109.8 . .
H28A C28 H28B 108.2 . .
O8 C29 C26 109.9(2) . 2_666
O8 C29 H29A 109.7 . .
C26 C29 H29A 109.7 2_666 .
O8 C29 H29B 109.7 . .
C26 C29 H29B 109.7 2_666 .
H29A C29 H29B 108.2 . .
O9 C30 C31 110.7(3) . .
O9 C30 H30A 109.5 . .
C31 C30 H30A 109.5 . .
O9 C30 H30B 109.5 . .
C31 C30 H30B 109.5 . .
H30A C30 H30B 108.1 . .
O10 C31 C30 110.3(2) . .
O10 C31 H31A 109.6 . .
C30 C31 H31A 109.6 . .
O10 C31 H31B 109.6 . .
C30 C31 H31B 109.6 . .
H31A C31 H31B 108.1 . .
O10 C32 C21 109.7(2) . 2_666
O10 C32 H32A 109.7 . .
C21 C32 H32A 109.7 2_666 .
O10 C32 H32B 109.7 . .
C21 C32 H32B 109.7 2_666 .
H32A C32 H32B 108.2 . .
N1 C33 C34 121.2(3) . .
N1 C33 H33A 119.4 . .
C34 C33 H33A 119.4 . .
C33 C34 C35 120.7(3) . .
C33 C34 H34A 119.6 . .
C35 C34 H34A 119.6 . .
C34 C35 C36 116.7(3) . .
C34 C35 C39 122.0(3) . .
C36 C35 C39 121.3(3) . .
C37 C36 C35 120.4(3) . .
C37 C36 H36A 119.8 . .
C35 C36 H36A 119.8 . .
N1 C37 C36 121.3(3) . .
N1 C37 H37A 119.3 . .
C36 C37 H37A 119.3 . .
N1 C38 H38A 109.5 . .
N1 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
N1 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C41 C39 C40 117.8(3) . .
C41 C39 C35 121.8(3) . .
C40 C39 C35 120.4(2) . .
C41 C40 C39 120.6(3) 2_666 .
C41 C40 H40A 119.7 2_666 .
C39 C40 H40A 119.7 . .
C39 C41 C40 121.6(3) . 2_666
C39 C41 H41A 119.2 . .
C40 C41 H41A 119.2 2_666 .
C43 C42 H42A 109.5 . .
C43 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C43 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
N2 C43 C42 178.0(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 F4 1.579(2) .
P1 F1 1.580(2) .
P1 F5 1.593(2) .
P1 F2 1.595(2) .
P1 F6 1.596(2) .
P1 F3 1.596(2) .
O1 C12 1.369(3) .
O1 C17 1.434(3) .
O2 C18 1.418(3) .
O2 C19 1.437(3) .
O3 C21 1.414(3) .
O3 C20 1.420(3) .
O4 C11 1.363(3) .
O4 C22 1.428(3) .
O5 C24 1.412(3) .
O5 C23 1.427(3) .
O6 C25 1.423(3) .
O6 C26 1.429(3) .
O7 C4 1.368(3) .
O7 C27 1.433(3) .
O8 C29 1.407(3) .
O8 C28 1.424(3) .
O9 C5 1.376(3) .
O9 C30 1.435(3) .
O10 C31 1.416(3) .
O10 C32 1.440(3) .
N1 C33 1.343(4) .
N1 C37 1.348(4) .
N1 C38 1.479(4) .
N2 C43 1.138(4) .
C1 C2 1.400(3) .
C1 C14 1.413(3) .
C1 C15 1.516(3) .
C2 C7 1.429(3) .
C2 C3 1.439(3) .
C3 C4 1.371(3) .
C3 H3A 0.9500 .
C4 C5 1.438(4) .
C5 C6 1.350(4) .
C6 C7 1.425(3) .
C6 H6A 0.9500 .
C7 C8 1.418(3) .
C8 C9 1.403(3) .
C8 C16 1.499(4) .
C9 C14 1.426(3) .
C9 C10 1.440(3) .
C10 C11 1.365(3) .
C10 H10A 0.9500 .
C11 C12 1.422(3) .
C12 C13 1.365(3) .
C13 C14 1.434(3) .
C13 H13A 0.9500 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.495(3) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.487(4) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C32 1.474(4) 2_666
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.493(3) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.506(4) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C29 1.498(4) 2_666
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.502(4) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C26 1.498(4) 2_666
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.500(3) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C21 1.474(4) 2_666
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.368(4) .
C33 H33A 0.9500 .
C34 C35 1.395(4) .
C34 H34A 0.9500 .
C35 C36 1.398(4) .
C35 C39 1.499(4) .
C36 C37 1.368(4) .
C36 H36A 0.9500 .
C37 H37A 0.9500 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 C41 1.362(4) .
C39 C40 1.396(4) .
C40 C41 1.389(4) 2_666
C40 H40A 0.9500 .
C41 C40 1.389(4) 2_666
C41 H41A 0.9500 .
C42 C43 1.442(5) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
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_4
C14 C1 C2 C7 0.4(3) .
C15 C1 C2 C7 179.8(2) .
C14 C1 C2 C3 -176.0(2) .
C15 C1 C2 C3 3.5(4) .
C1 C2 C3 C4 178.8(2) .
C7 C2 C3 C4 2.4(4) .
C27 O7 C4 C3 -1.7(3) .
C27 O7 C4 C5 178.2(2) .
C2 C3 C4 O7 -179.9(2) .
C2 C3 C4 C5 0.2(4) .
C30 O9 C5 C6 14.3(4) .
C30 O9 C5 C4 -165.6(2) .
O7 C4 C5 C6 177.6(2) .
C3 C4 C5 C6 -2.5(4) .
O7 C4 C5 O9 -2.5(3) .
C3 C4 C5 O9 177.4(2) .
O9 C5 C6 C7 -177.8(2) .
C4 C5 C6 C7 2.2(4) .
C5 C6 C7 C8 -179.1(2) .
C5 C6 C7 C2 0.5(4) .
C1 C2 C7 C8 0.4(4) .
C3 C2 C7 C8 176.9(2) .
C1 C2 C7 C6 -179.2(2) .
C3 C2 C7 C6 -2.7(3) .
C6 C7 C8 C9 179.9(2) .
C2 C7 C8 C9 0.3(4) .
C6 C7 C8 C16 1.0(4) .
C2 C7 C8 C16 -178.6(3) .
C7 C8 C9 C14 -1.8(4) .
C16 C8 C9 C14 177.1(3) .
C7 C8 C9 C10 179.4(2) .
C16 C8 C9 C10 -1.7(4) .
C8 C9 C10 C11 175.8(2) .
C14 C9 C10 C11 -3.1(4) .
C22 O4 C11 C10 -2.1(3) .
C22 O4 C11 C12 179.0(2) .
C9 C10 C11 O4 -179.1(2) .
C9 C10 C11 C12 -0.2(4) .
C17 O1 C12 C13 -1.9(3) .
C17 O1 C12 C11 177.7(2) .
O4 C11 C12 C13 -177.8(2) .
C10 C11 C12 C13 3.3(4) .
O4 C11 C12 O1 2.6(3) .
C10 C11 C12 O1 -176.4(2) .
O1 C12 C13 C14 176.7(2) .
C11 C12 C13 C14 -2.9(4) .
C2 C1 C14 C9 -1.8(3) .
C15 C1 C14 C9 178.7(2) .
C2 C1 C14 C13 176.1(2) .
C15 C1 C14 C13 -3.4(4) .
C8 C9 C14 C1 2.5(4) .
C10 C9 C14 C1 -178.6(2) .
C8 C9 C14 C13 -175.4(2) .
C10 C9 C14 C13 3.5(3) .
C12 C13 C14 C1 -178.5(2) .
C12 C13 C14 C9 -0.5(3) .
C12 O1 C17 C18 179.6(2) .
C19 O2 C18 C17 154.6(2) .
O1 C17 C18 O2 73.9(3) .
C18 O2 C19 C20 167.0(2) .
C21 O3 C20 C19 -170.4(2) .
O2 C19 C20 O3 67.2(3) .
C20 O3 C21 C32 178.4(2) 2_666
C11 O4 C22 C23 -175.4(2) .
C24 O5 C23 C22 -169.7(2) .
O4 C22 C23 O5 -65.8(3) .
C23 O5 C24 C25 -179.1(2) .
C26 O6 C25 C24 -56.7(3) .
O5 C24 C25 O6 -52.3(3) .
C25 O6 C26 C29 -163.2(2) 2_666
C4 O7 C27 C28 180.0(2) .
C29 O8 C28 C27 -165.2(3) .
O7 C27 C28 O8 -69.5(3) .
C28 O8 C29 C26 175.4(3) 2_666
C5 O9 C30 C31 164.2(2) .
C32 O10 C31 C30 164.4(3) .
O9 C30 C31 O10 74.2(3) .
C31 O10 C32 C21 172.5(3) 2_666
C37 N1 C33 C34 0.7(4) .
C38 N1 C33 C34 -176.6(3) .
N1 C33 C34 C35 1.1(4) .
C33 C34 C35 C36 -2.0(4) .
C33 C34 C35 C39 177.4(3) .
C34 C35 C36 C37 1.3(4) .
C39 C35 C36 C37 -178.1(3) .
C33 N1 C37 C36 -1.4(4) .
C38 N1 C37 C36 175.9(3) .
C35 C36 C37 N1 0.4(5) .
C34 C35 C39 C41 173.4(3) .
C36 C35 C39 C41 -7.2(4) .
C34 C35 C39 C40 -6.0(4) .
C36 C35 C39 C40 173.4(3) .
C41 C39 C40 C41 0.6(5) 2_666
C35 C39 C40 C41 180.0(3) 2_666
C40 C39 C41 C40 -0.6(5) 2_666
C35 C39 C41 C40 -180.0(3) 2_666
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
_platon_squeeze_void_content
1 -0.044 0.000 0.500 488 210 ' '
