#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:49:08 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180317 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/31/7153197.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_7153197
loop_
_publ_author_name
'Ma, Ying-Xian'
'Han, Ying'
'Cao, Jing'
'Chen, Chuan-Feng'
_publ_section_title
;
 Complexation of a pentiptycene-derived trans-bis(crown ether) host with
 different terminally functionalized paraquat derivatives in solution and
 the solid state: a switchable complexation process controlled by
 potassium ions.
;
_journal_issue                   47
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              8183
_journal_page_last               8190
_journal_paper_doi               10.1039/c3ob41700j
_journal_volume                  11
_journal_year                    2013
_chemical_formula_moiety         'C76 H88 O20, 2(C26 H26 N2), 4(F6 P)'
_chemical_formula_sum            'C128 H140 F24 N4 O20 P4'
_chemical_formula_weight         2634.32
_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                106.30(3)
_cell_angle_beta                 101.90(3)
_cell_angle_gamma                90.79(3)
_cell_formula_units_Z            1
_cell_length_a                   13.353(3)
_cell_length_b                   14.777(3)
_cell_length_c                   19.768(4)
_cell_measurement_reflns_used    9857
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      1.54
_cell_volume                     3652.6(15)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 Ver 1.1'
_computing_publication_material  'SHELX97 (Sheldrick, 2008)'
_computing_structure_refinement  'Olex2 Ver 1.1'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_sigmaI/netI    0.0829
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27814
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.10
_exptl_absorpt_coefficient_mu    0.141
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6378
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.592
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     839
_refine_ls_number_reflns         12789
_refine_ls_number_restraints     91
_refine_ls_restrained_S_all      1.599
_refine_ls_R_factor_all          0.2028
_refine_ls_R_factor_gt           0.1466
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3529
_refine_ls_wR_factor_ref         0.3759
_reflns_number_gt                5946
_reflns_number_total             12789
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ob41700j.txt
_cod_data_source_block           mx2006
_cod_original_cell_volume        3652.6(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7153197
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
P1 P 0.1906(3) 0.2343(3) 0.05268(19) 0.1538(13) Uani 1 1 d . . .
P2 P 0.6394(3) 0.02907(16) 0.29423(16) 0.1285(10) Uani 1 1 d . . .
F1 F 0.5373(8) 0.0756(7) 0.2577(4) 0.252(5) Uani 1 1 d . . .
F2 F 0.5642(7) 0.0088(5) 0.3423(6) 0.241(4) Uani 1 1 d . . .
F3 F 0.6600(7) 0.1221(5) 0.3437(7) 0.318(7) Uani 1 1 d . . .
F4 F 0.7224(5) -0.0230(5) 0.3275(4) 0.199(3) Uani 1 1 d . . .
F5 F 0.6992(9) 0.0381(10) 0.2359(7) 0.312(6) Uani 1 1 d . . .
F6 F 0.5948(7) -0.0570(6) 0.2386(5) 0.266(5) Uani 1 1 d . . .
F7 F 0.2336(8) 0.1527(5) 0.0856(5) 0.230(4) Uani 1 1 d . . .
F8 F 0.2440(7) 0.3071(5) 0.1290(4) 0.231(4) Uani 1 1 d . . .
F9 F 0.0888(7) 0.2039(9) 0.0742(6) 0.301(6) Uani 1 1 d . . .
F10 F 0.1480(9) 0.3159(6) 0.0283(8) 0.352(8) Uani 1 1 d . . .
F11 F 0.1478(7) 0.1570(6) -0.0202(4) 0.253(4) Uani 1 1 d . . .
F12 F 0.2944(6) 0.2533(6) 0.0319(4) 0.218(3) Uani 1 1 d . . .
O1 O 0.0668(3) 0.4873(2) 0.6137(2) 0.0634(11) Uani 1 1 d . . .
O2 O 0.0619(3) 0.3751(3) 0.7085(2) 0.0834(13) Uani 1 1 d . . .
O3 O 0.1669(4) 0.2634(3) 0.7877(2) 0.0887(14) Uani 1 1 d . . .
O4 O 0.3768(5) 0.3234(3) 0.8275(3) 0.0981(16) Uani 1 1 d . . .
O5 O 0.3767(3) 0.5101(3) 0.8960(2) 0.0790(13) Uani 1 1 d . . .
O6 O 0.2121(3) 0.6304(3) 0.8776(2) 0.0880(14) Uani 1 1 d . . .
O7 O 0.0948(4) 0.7417(4) 0.7964(2) 0.0999(17) Uani 1 1 d . . .
O8 O 0.1263(4) 0.6747(3) 0.6584(2) 0.0867(14) Uani 1 1 d . . .
O9 O 0.4393(3) 0.3076(2) 0.4576(2) 0.0703(12) Uani 1 1 d D B .
N1 N 0.5479(8) 0.2060(6) 0.1641(4) 0.122(3) Uani 1 1 d . . .
N2 N 0.6470(4) 0.6840(3) 0.3454(3) 0.0757(16) Uani 1 1 d . . .
C1 C 0.5715(6) 0.4365(5) 0.5118(4) 0.092(2) Uani 1 1 d . . .
C2 C 0.4712(4) 0.4037(3) 0.4767(3) 0.0550(14) Uani 1 1 d . . .
C3 C 0.3987(4) 0.4654(4) 0.4665(3) 0.0618(16) Uani 1 1 d . . .
C4 C 0.2850(4) 0.4424(3) 0.4296(3) 0.0480(13) Uani 1 1 d . . .
H4A H 0.2636 0.3732 0.4128 0.058 Uiso 1 1 calc R . .
C5 C 0.2287(4) 0.4993(3) 0.4857(3) 0.0524(14) Uani 1 1 d . . .
C6 C 0.2572(4) 0.5960(4) 0.5098(3) 0.0568(15) Uani 1 1 d . . .
C7 C 0.3369(4) 0.6232(4) 0.4725(3) 0.0572(15) Uani 1 1 d . . .
H7B H 0.3480 0.6908 0.4858 0.069 Uiso 1 1 d R . .
C8 C 0.2951(4) 0.5858(4) 0.3929(3) 0.0493(13) Uani 1 1 d . . .
C9 C 0.2827(5) 0.6364(5) 0.3428(4) 0.0786(19) Uani 1 1 d . . .
H9A H 0.3002 0.7027 0.3593 0.094 Uiso 1 1 calc R . .
C10 C 0.2462(6) 0.5945(5) 0.2702(4) 0.085(2) Uani 1 1 d . . .
H10A H 0.2384 0.6310 0.2370 0.103 Uiso 1 1 calc R . .
C11 C 0.2216(5) 0.4997(6) 0.2470(4) 0.087(2) Uani 1 1 d . . .
H11A H 0.1972 0.4700 0.1968 0.104 Uiso 1 1 calc R . .
C12 C 0.2312(4) 0.4435(4) 0.2954(4) 0.0753(19) Uani 1 1 d . . .
H12A H 0.1626 0.4127 0.2901 0.090 Uiso 1 1 calc R . .
H12B H 0.2763 0.3928 0.2799 0.090 Uiso 1 1 calc R . .
C13 C 0.2695(4) 0.4891(4) 0.3685(3) 0.0571(15) Uani 1 1 d . . .
C14 C 0.2186(4) 0.6535(4) 0.5654(3) 0.0564(15) Uani 1 1 d . . .
H14A H 0.2375 0.7195 0.5815 0.068 Uiso 1 1 calc R . .
C15 C 0.1522(5) 0.6151(4) 0.5976(3) 0.0613(15) Uani 1 1 d . . .
C16 C 0.1260(4) 0.5182(4) 0.5736(3) 0.0561(14) Uani 1 1 d . . .
C17 C 0.1622(4) 0.4612(4) 0.5178(3) 0.0556(14) Uani 1 1 d . . .
H17A H 0.1418 0.3954 0.5010 0.067 Uiso 1 1 calc R . .
C18 C 0.0305(8) 0.6847(6) 0.6640(5) 0.120(3) Uani 1 1 d . . .
H18A H -0.0016 0.6259 0.6674 0.144 Uiso 1 1 calc R . .
H18B H -0.0101 0.7016 0.6220 0.144 Uiso 1 1 calc R . .
C19 C 0.0380(7) 0.7664(7) 0.7347(4) 0.130(4) Uani 1 1 d . . .
H19A H 0.0721 0.8238 0.7305 0.156 Uiso 1 1 calc R . .
H19B H -0.0320 0.7809 0.7417 0.156 Uiso 1 1 calc R . .
C20 C 0.0557(6) 0.6646(7) 0.8102(5) 0.114(3) Uani 1 1 d . . .
H20A H 0.0637 0.6069 0.7721 0.136 Uiso 1 1 calc R . .
H20B H -0.0187 0.6696 0.8084 0.136 Uiso 1 1 calc R . .
C21 C 0.1065(6) 0.6557(6) 0.8808(4) 0.106(3) Uani 1 1 d . . .
H21A H 0.0689 0.6060 0.8927 0.128 Uiso 1 1 calc R . .
H21B H 0.1077 0.7162 0.9187 0.128 Uiso 1 1 calc R . .
C22 C 0.2671(5) 0.6270(5) 0.9462(3) 0.084(2) Uani 1 1 d . . .
H22A H 0.2332 0.5784 0.9614 0.101 Uiso 1 1 calc R . .
H22B H 0.2678 0.6889 0.9825 0.101 Uiso 1 1 calc R . .
C23 C 0.3718(6) 0.6044(6) 0.9420(4) 0.096(2) Uani 1 1 d . . .
H23A H 0.4032 0.6507 0.9232 0.115 Uiso 1 1 calc R . .
H23B H 0.4124 0.6102 0.9912 0.115 Uiso 1 1 calc R . .
C24 C 0.4679(5) 0.4776(6) 0.8930(4) 0.0774(19) Uani 1 1 d . . .
C25 C 0.5625(6) 0.5362(7) 0.9211(4) 0.108(3) Uani 1 1 d . . .
H25A H 0.5645 0.6018 0.9455 0.130 Uiso 1 1 calc R . .
C26 C 0.6517(7) 0.4904(9) 0.9103(5) 0.117(3) Uani 1 1 d . . .
H26A H 0.7150 0.5281 0.9268 0.141 Uiso 1 1 calc R . .
C27 C 0.6551(10) 0.3974(11) 0.8786(6) 0.145(4) Uani 1 1 d . . .
H27A H 0.7187 0.3701 0.8758 0.174 Uiso 1 1 calc R . .
C28 C 0.5623(9) 0.3427(8) 0.8499(5) 0.124(4) Uani 1 1 d . . .
H28A H 0.5625 0.2774 0.8254 0.149 Uiso 1 1 calc R . .
C29 C 0.4692(7) 0.3816(8) 0.8562(4) 0.101(3) Uani 1 1 d . . .
C30 C 0.3302(5) 0.3039(5) 0.8799(4) 0.084(2) Uani 1 1 d . . .
H30A H 0.3062 0.3623 0.9089 0.101 Uiso 1 1 calc R . .
H30B H 0.3791 0.2773 0.9127 0.101 Uiso 1 1 calc R . .
C31 C 0.2396(7) 0.2323(5) 0.8381(4) 0.107(3) Uani 1 1 d . . .
H31A H 0.2663 0.1736 0.8120 0.128 Uiso 1 1 calc R . .
H31B H 0.2041 0.2166 0.8731 0.128 Uiso 1 1 calc R . .
C32 C 0.1221(6) 0.3417(6) 0.8209(4) 0.099(2) Uani 1 1 d . . .
H32A H 0.1716 0.3980 0.8374 0.119 Uiso 1 1 calc R . .
H32B H 0.1001 0.3323 0.8635 0.119 Uiso 1 1 calc R . .
C33 C 0.0273(6) 0.3560(6) 0.7650(4) 0.107(3) Uani 1 1 d . . .
H33A H -0.0202 0.2982 0.7465 0.128 Uiso 1 1 calc R . .
H33B H -0.0100 0.4093 0.7881 0.128 Uiso 1 1 calc R . .
C34 C -0.0171(5) 0.3728(5) 0.6476(4) 0.082(2) Uani 1 1 d . . .
H34A H -0.0655 0.4212 0.6616 0.099 Uiso 1 1 calc R . .
H34B H -0.0558 0.3100 0.6291 0.099 Uiso 1 1 calc R . .
C35 C 0.0298(4) 0.3919(4) 0.5902(3) 0.0560(14) Uani 1 1 d . . .
H35A H 0.0868 0.3509 0.5821 0.067 Uiso 1 1 calc R . .
H35B H -0.0221 0.3787 0.5443 0.067 Uiso 1 1 calc R . .
C36 C 0.4708(6) 0.2502(5) 0.3956(4) 0.095(2) Uani 1 1 d D . .
H36A H 0.5382 0.2267 0.4114 0.114 Uiso 1 1 calc R A 1
H36B H 0.4799 0.2896 0.3640 0.114 Uiso 1 1 calc R A 1
O10 O 0.2983(9) 0.2009(8) 0.3267(7) 0.115(5) Uani 0.56(2) 1 d PDU B 1
C37 C 0.3936(10) 0.1649(10) 0.3518(11) 0.161(10) Uani 0.56(2) 1 d PDU B 1
H37A H 0.4197 0.1264 0.3103 0.193 Uiso 0.56(2) 1 calc PR B 1
H37B H 0.3837 0.1245 0.3826 0.193 Uiso 0.56(2) 1 calc PR B 1
C38 C 0.235(2) 0.1534(17) 0.2588(10) 0.164(10) Uani 0.56(2) 1 d PDU B 1
H38A H 0.1683 0.1808 0.2541 0.246 Uiso 0.56(2) 1 calc PR B 1
H38B H 0.2247 0.0861 0.2550 0.246 Uiso 0.56(2) 1 calc PR B 1
H38C H 0.2676 0.1602 0.2203 0.246 Uiso 0.56(2) 1 calc PR B 1
O10' O 0.313(3) 0.181(3) 0.3477(18) 0.30(2) Uani 0.44(2) 1 d PDU B 2
C37' C 0.3849(14) 0.2361(15) 0.3278(8) 0.114(8) Uani 0.44(2) 1 d PDU B 2
H37C H 0.3584 0.2966 0.3226 0.137 Uiso 0.44(2) 1 calc PR B 2
H37D H 0.4064 0.2010 0.2832 0.137 Uiso 0.44(2) 1 calc PR B 2
C38' C 0.246(3) 0.121(2) 0.2861(18) 0.152(12) Uani 0.44(2) 1 d PDU B 2
H38D H 0.1839 0.1024 0.2997 0.228 Uiso 0.44(2) 1 calc PR B 2
H38E H 0.2800 0.0638 0.2665 0.228 Uiso 0.44(2) 1 calc PR B 2
H38F H 0.2276 0.1540 0.2494 0.228 Uiso 0.44(2) 1 calc PR B 2
C39 C 1.0591(9) 0.8946(8) 0.5845(7) 0.220(7) Uani 1 1 d . . .
H39A H 1.0565 0.8847 0.6311 0.330 Uiso 1 1 calc R . .
H39B H 1.0730 0.9622 0.5910 0.330 Uiso 1 1 calc R . .
H39C H 1.1137 0.8595 0.5653 0.330 Uiso 1 1 calc R . .
C40 C 0.9538(9) 0.8589(6) 0.5304(6) 0.119(3) Uani 1 1 d . . .
C41 C 0.9511(6) 0.8705(4) 0.4618(6) 0.109(3) Uani 1 1 d . . .
H41A H 1.0100 0.8944 0.4505 0.130 Uiso 1 1 calc R . .
C42 C 0.8558(6) 0.8451(4) 0.4097(4) 0.092(2) Uani 1 1 d . . .
H42A H 0.8522 0.8490 0.3622 0.110 Uiso 1 1 calc R . .
C43 C 0.7695(5) 0.8150(4) 0.4274(4) 0.081(2) Uani 1 1 d . . .
C44 C 0.7753(7) 0.8056(5) 0.4964(5) 0.113(3) Uani 1 1 d . . .
H44A H 0.7176 0.7807 0.5084 0.135 Uiso 1 1 calc R . .
C45 C 0.8676(8) 0.8334(5) 0.5473(5) 0.103(3) Uani 1 1 d . . .
H45A H 0.8694 0.8344 0.5958 0.124 Uiso 1 1 calc R . .
C46 C 0.6659(6) 0.7886(5) 0.3746(5) 0.103(2) Uani 1 1 d . . .
H46A H 0.6109 0.8146 0.3995 0.124 Uiso 1 1 calc R . .
H46B H 0.6645 0.8164 0.3343 0.124 Uiso 1 1 calc R . .
C47 C 0.7100(5) 0.6362(5) 0.3087(4) 0.0770(19) Uani 1 1 d . . .
H47A H 0.7672 0.6693 0.3024 0.092 Uiso 1 1 calc R . .
C48 C 0.6960(4) 0.5400(5) 0.2791(3) 0.0697(17) Uani 1 1 d . . .
H48A H 0.7424 0.5053 0.2531 0.084 Uiso 1 1 calc R . .
C49 C 0.6095(5) 0.4961(5) 0.2894(4) 0.0737(19) Uani 1 1 d . . .
C50 C 0.5467(5) 0.5495(5) 0.3304(4) 0.084(2) Uani 1 1 d . . .
H50A H 0.4882 0.5188 0.3372 0.100 Uiso 1 1 calc R . .
C51 C 0.5652(5) 0.6402(5) 0.3599(4) 0.089(2) Uani 1 1 d . . .
H51A H 0.5240 0.6751 0.3904 0.106 Uiso 1 1 calc R . .
C52 C 0.5856(5) 0.3914(5) 0.2480(3) 0.078(2) Uani 1 1 d . . .
C53 C 0.6667(5) 0.3301(6) 0.2343(4) 0.085(2) Uani 1 1 d . . .
H53A H 0.7366 0.3533 0.2529 0.102 Uiso 1 1 calc R . .
C54 C 0.6416(8) 0.2399(6) 0.1947(4) 0.110(3) Uani 1 1 d . . .
H54A H 0.6951 0.1986 0.1888 0.132 Uiso 1 1 calc R . .
C55 C 0.4686(9) 0.2597(9) 0.1733(7) 0.153(5) Uani 1 1 d . . .
H55A H 0.4003 0.2348 0.1498 0.183 Uiso 1 1 calc R . .
C56 C 0.4886(6) 0.3528(7) 0.2179(5) 0.107(3) Uani 1 1 d . . .
H56A H 0.4327 0.3899 0.2273 0.129 Uiso 1 1 calc R . .
C57 C 0.5270(9) 0.1058(6) 0.1124(6) 0.141(4) Uani 1 1 d U . .
H57A H 0.5593 0.0599 0.1366 0.169 Uiso 1 1 calc R . .
H57B H 0.4522 0.0884 0.0968 0.169 Uiso 1 1 calc R . .
C58 C 0.5707(9) 0.1050(6) 0.0502(7) 0.121(3) Uani 1 1 d U . .
C59 C 0.6594(11) 0.0722(8) 0.0370(8) 0.164(4) Uani 1 1 d U . .
H59A H 0.7002 0.0443 0.0700 0.197 Uiso 1 1 calc R . .
C60 C 0.6966(11) 0.0777(8) -0.0276(9) 0.174(5) Uani 1 1 d U . .
H60A H 0.7645 0.0603 -0.0292 0.209 Uiso 1 1 calc R . .
C61 C 0.6469(13) 0.1038(8) -0.0827(9) 0.170(5) Uani 1 1 d U . .
C62 C 0.5520(9) 0.1316(6) -0.0694(6) 0.131(3) Uani 1 1 d U . .
H62A H 0.5073 0.1508 -0.1060 0.157 Uiso 1 1 calc R . .
C63 C 0.5154(9) 0.1339(5) -0.0066(6) 0.127(3) Uani 1 1 d U . .
H63A H 0.4498 0.1564 -0.0033 0.152 Uiso 1 1 calc R . .
C64 C 0.6826(10) 0.1042(8) -0.1511(7) 0.183(5) Uani 1 1 d U . .
H64A H 0.7510 0.0805 -0.1491 0.275 Uiso 1 1 calc R . .
H64B H 0.6853 0.1688 -0.1549 0.275 Uiso 1 1 calc R . .
H64C H 0.6343 0.0634 -0.1934 0.275 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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
F10 P1 F11 96.1(6) . .
F10 P1 F12 90.1(7) . .
F11 P1 F12 93.6(5) . .
F10 P1 F7 174.7(7) . .
F11 P1 F7 88.2(5) . .
F12 P1 F7 92.7(5) . .
F10 P1 F9 95.9(7) . .
F11 P1 F9 84.2(5) . .
F12 P1 F9 173.8(6) . .
F7 P1 F9 81.5(6) . .
F10 P1 F8 89.0(5) . .
F11 P1 F8 174.1(6) . .
F12 P1 F8 83.5(5) . .
F7 P1 F8 86.9(4) . .
F9 P1 F8 98.2(6) . .
F3 P2 F6 166.2(6) . .
F3 P2 F4 101.6(6) . .
F6 P2 F4 91.6(5) . .
F3 P2 F5 101.0(8) . .
F6 P2 F5 82.3(7) . .
F4 P2 F5 92.2(5) . .
F3 P2 F2 86.8(6) . .
F6 P2 F2 88.8(6) . .
F4 P2 F2 92.0(4) . .
F5 P2 F2 170.2(7) . .
F3 P2 F1 82.9(5) . .
F6 P2 F1 83.6(5) . .
F4 P2 F1 172.6(5) . .
F5 P2 F1 92.7(4) . .
F2 P2 F1 82.3(5) . .
C16 O1 C35 117.8(4) . .
C33 O2 C34 114.2(5) . .
C32 O3 C31 111.8(5) . .
C30 O4 C29 114.1(5) . .
C24 O5 C23 118.5(6) . .
C22 O6 C21 110.4(5) . .
C20 O7 C19 116.2(7) . .
C18 O8 C15 122.2(6) . .
C2 O9 C36 114.8(5) . .
C54 N1 C55 121.1(9) . .
C54 N1 C57 119.9(10) . .
C55 N1 C57 118.9(10) . .
C47 N2 C51 122.1(6) . .
C47 N2 C46 119.0(6) . .
C51 N2 C46 118.8(6) . .
C2 C1 C3 120.2(6) . 2_666
C2 C1 C7 127.4(6) . 2_666
C3 C1 C7 112.3(5) 2_666 2_666
C3 C2 C1 120.5(5) . .
C3 C2 O9 118.2(5) . .
C1 C2 O9 121.0(5) . .
C2 C3 C1 119.2(5) . 2_666
C2 C3 C4 127.8(5) . .
C1 C3 C4 112.9(5) 2_666 .
C5 C4 C13 106.5(4) . .
C5 C4 C3 104.1(4) . .
C13 C4 C3 104.6(4) . .
C5 C4 H4A 113.6 . .
C13 C4 H4A 113.6 . .
C3 C4 H4A 113.6 . .
C17 C5 C6 119.8(5) . .
C17 C5 C4 125.3(4) . .
C6 C5 C4 114.5(5) . .
C14 C6 C5 119.8(5) . .
C14 C6 C7 128.0(5) . .
C5 C6 C7 112.1(5) . .
C8 C7 C6 107.5(4) . .
C8 C7 C1 104.8(5) . 2_666
C6 C7 C1 105.4(5) . 2_666
C8 C7 H7B 109.5 . .
C6 C7 H7B 109.6 . .
C1 C7 H7B 119.4 2_666 .
C9 C8 C13 118.5(5) . .
C9 C8 C7 127.2(5) . .
C13 C8 C7 114.2(5) . .
C10 C9 C8 122.6(6) . .
C10 C9 H9A 118.7 . .
C8 C9 H9A 118.7 . .
C11 C10 C9 118.4(7) . .
C11 C10 H10A 120.8 . .
C9 C10 H10A 120.8 . .
C10 C11 C12 122.1(7) . .
C10 C11 H11A 118.9 . .
C12 C11 H11A 118.9 . .
C13 C12 C11 117.4(6) . .
C13 C12 H12A 107.9 . .
C11 C12 H12A 107.9 . .
C13 C12 H12B 107.9 . .
C11 C12 H12B 107.9 . .
H12A C12 H12B 107.2 . .
C8 C13 C12 121.0(6) . .
C8 C13 C4 113.0(4) . .
C12 C13 C4 126.0(5) . .
C6 C14 C15 120.3(5) . .
C6 C14 H14A 119.8 . .
C15 C14 H14A 119.8 . .
O8 C15 C14 117.1(5) . .
O8 C15 C16 123.3(6) . .
C14 C15 C16 119.0(6) . .
C17 C16 O1 125.2(5) . .
C17 C16 C15 121.0(6) . .
O1 C16 C15 113.7(5) . .
C16 C17 C5 120.0(5) . .
C16 C17 H17A 120.0 . .
C5 C17 H17A 120.0 . .
O8 C18 C19 104.2(7) . .
O8 C18 H18A 110.9 . .
C19 C18 H18A 110.9 . .
O8 C18 H18B 110.9 . .
C19 C18 H18B 110.9 . .
H18A C18 H18B 108.9 . .
O7 C19 C18 111.4(6) . .
O7 C19 H19A 109.4 . .
C18 C19 H19A 109.4 . .
O7 C19 H19B 109.4 . .
C18 C19 H19B 109.4 . .
H19A C19 H19B 108.0 . .
O7 C20 C21 112.2(7) . .
O7 C20 H20A 109.2 . .
C21 C20 H20A 109.2 . .
O7 C20 H20B 109.2 . .
C21 C20 H20B 109.2 . .
H20A C20 H20B 107.9 . .
C20 C21 O6 108.1(7) . .
C20 C21 H21A 110.1 . .
O6 C21 H21A 110.1 . .
C20 C21 H21B 110.1 . .
O6 C21 H21B 110.1 . .
H21A C21 H21B 108.4 . .
O6 C22 C23 109.3(6) . .
O6 C22 H22A 109.8 . .
C23 C22 H22A 109.8 . .
O6 C22 H22B 109.8 . .
C23 C22 H22B 109.8 . .
H22A C22 H22B 108.3 . .
O5 C23 C22 112.5(6) . .
O5 C23 H23A 109.1 . .
C22 C23 H23A 109.1 . .
O5 C23 H23B 109.1 . .
C22 C23 H23B 109.1 . .
H23A C23 H23B 107.8 . .
O5 C24 C29 116.6(6) . .
O5 C24 C25 123.5(8) . .
C29 C24 C25 119.8(8) . .
C26 C25 C24 115.7(9) . .
C26 C25 H25A 122.2 . .
C24 C25 H25A 122.2 . .
C27 C26 C25 125.5(10) . .
C27 C26 H26A 117.3 . .
C25 C26 H26A 117.3 . .
C26 C27 C28 117.7(11) . .
C26 C27 H27A 121.1 . .
C28 C27 H27A 121.1 . .
C29 C28 C27 121.3(11) . .
C29 C28 H28A 119.3 . .
C27 C28 H28A 119.3 . .
C28 C29 C24 119.9(10) . .
C28 C29 O4 119.6(10) . .
C24 C29 O4 120.4(7) . .
O4 C30 C31 105.8(6) . .
O4 C30 H30A 110.6 . .
C31 C30 H30A 110.6 . .
O4 C30 H30B 110.6 . .
C31 C30 H30B 110.6 . .
H30A C30 H30B 108.7 . .
O3 C31 C30 114.6(6) . .
O3 C31 H31A 108.6 . .
C30 C31 H31A 108.6 . .
O3 C31 H31B 108.6 . .
C30 C31 H31B 108.6 . .
H31A C31 H31B 107.6 . .
O3 C32 C33 107.8(6) . .
O3 C32 H32A 110.2 . .
C33 C32 H32A 110.2 . .
O3 C32 H32B 110.2 . .
C33 C32 H32B 110.2 . .
H32A C32 H32B 108.5 . .
O2 C33 C32 108.4(6) . .
O2 C33 H33A 110.0 . .
C32 C33 H33A 110.0 . .
O2 C33 H33B 110.0 . .
C32 C33 H33B 110.0 . .
H33A C33 H33B 108.4 . .
O2 C34 C35 109.1(5) . .
O2 C34 H34A 109.9 . .
C35 C34 H34A 109.9 . .
O2 C34 H34B 109.9 . .
C35 C34 H34B 109.9 . .
H34A C34 H34B 108.3 . .
O1 C35 C34 107.6(5) . .
O1 C35 H35A 110.2 . .
C34 C35 H35A 110.2 . .
O1 C35 H35B 110.2 . .
C34 C35 H35B 110.2 . .
H35A C35 H35B 108.5 . .
O9 C36 C37' 110.3(10) . .
O9 C36 C37 113.2(9) . .
C37' C36 C37 48.6(10) . .
O9 C36 H36A 108.9 . .
C37' C36 H36A 140.3 . .
C37 C36 H36A 108.9 . .
O9 C36 H36B 108.9 . .
C37' C36 H36B 64.4 . .
C37 C36 H36B 108.9 . .
H36A C36 H36B 107.8 . .
C38 O10 C37 120.5(16) . .
O10 C37 C36 107.9(10) . .
O10 C37 H37A 110.1 . .
C36 C37 H37A 110.1 . .
O10 C37 H37B 110.1 . .
C36 C37 H37B 110.1 . .
H37A C37 H37B 108.4 . .
O10 C38 H38A 109.5 . .
O10 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
O10 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C38' O10' C37' 111(3) . .
O10' C37' C36 96.9(18) . .
O10' C37' H37C 112.4 . .
C36 C37' H37C 112.4 . .
O10' C37' H37D 112.4 . .
C36 C37' H37D 112.4 . .
H37C C37' H37D 109.9 . .
O10' C38' H38D 109.5 . .
O10' C38' H38E 109.5 . .
H38D C38' H38E 109.5 . .
O10' C38' H38F 109.5 . .
H38D C38' H38F 109.5 . .
H38E C38' H38F 109.5 . .
C40 C39 H39A 109.5 . .
C40 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C40 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C45 C40 C41 120.3(9) . .
C45 C40 C39 125.8(11) . .
C41 C40 C39 113.1(11) . .
C40 C41 C42 117.3(8) . .
C40 C41 H41A 121.4 . .
C42 C41 H41A 121.4 . .
C43 C42 C41 121.1(8) . .
C43 C42 H42A 119.4 . .
C41 C42 H42A 119.4 . .
C42 C43 C44 119.7(7) . .
C42 C43 C46 123.4(7) . .
C44 C43 C46 117.0(7) . .
C45 C44 C43 118.6(9) . .
C45 C44 H44A 120.7 . .
C43 C44 H44A 120.7 . .
C40 C45 C44 122.5(9) . .
C40 C45 H45A 118.8 . .
C44 C45 H45A 118.8 . .
N2 C46 C43 110.4(6) . .
N2 C46 H46A 109.6 . .
C43 C46 H46A 109.6 . .
N2 C46 H46B 109.6 . .
C43 C46 H46B 109.6 . .
H46A C46 H46B 108.1 . .
N2 C47 C48 122.1(6) . .
N2 C47 H47A 118.9 . .
C48 C47 H47A 118.9 . .
C47 C48 C49 116.0(7) . .
C47 C48 H48A 122.0 . .
C49 C48 H48A 122.0 . .
C50 C49 C48 119.6(6) . .
C50 C49 C52 124.1(6) . .
C48 C49 C52 116.1(7) . .
C51 C50 C49 122.3(6) . .
C51 C50 H50A 118.9 . .
C49 C50 H50A 118.9 . .
C50 C51 N2 117.7(7) . .
C50 C51 H51A 121.2 . .
N2 C51 H51A 121.2 . .
C56 C52 C53 116.4(7) . .
C56 C52 C49 122.3(7) . .
C53 C52 C49 121.1(6) . .
C54 C53 C52 118.7(7) . .
C54 C53 H53A 120.6 . .
C52 C53 H53A 120.6 . .
N1 C54 C53 123.3(9) . .
N1 C54 H54A 118.4 . .
C53 C54 H54A 118.4 . .
N1 C55 C56 118.7(9) . .
N1 C55 H55A 120.6 . .
C56 C55 H55A 120.6 . .
C52 C56 C55 121.5(9) . .
C52 C56 H56A 119.3 . .
C55 C56 H56A 119.3 . .
C58 C57 N1 107.1(8) . .
C58 C57 H57A 110.3 . .
N1 C57 H57A 110.3 . .
C58 C57 H57B 110.3 . .
N1 C57 H57B 110.3 . .
H57A C57 H57B 108.5 . .
C59 C58 C63 111.7(13) . .
C59 C58 C57 127.5(12) . .
C63 C58 C57 120.6(11) . .
C58 C59 C60 122.3(13) . .
C58 C59 H59A 118.9 . .
C60 C59 H59A 118.9 . .
C61 C60 C59 127.7(16) . .
C61 C60 H60A 116.2 . .
C59 C60 H60A 116.2 . .
C60 C61 C62 108.3(16) . .
C60 C61 C64 127.8(17) . .
C62 C61 C64 123.9(15) . .
C61 C62 C63 126.4(13) . .
C61 C62 H62A 116.8 . .
C63 C62 H62A 116.8 . .
C58 C63 C62 123.3(12) . .
C58 C63 H63A 118.4 . .
C62 C63 H63A 118.4 . .
C61 C64 H64A 109.5 . .
C61 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
C61 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 F10 1.498(9) .
P1 F11 1.556(7) .
P1 F12 1.568(7) .
P1 F7 1.584(9) .
P1 F9 1.599(9) .
P1 F8 1.602(7) .
P2 F3 1.430(7) .
P2 F6 1.451(7) .
P2 F4 1.504(6) .
P2 F5 1.565(8) .
P2 F2 1.597(9) .
P2 F1 1.659(8) .
O1 C16 1.384(7) .
O1 C35 1.402(6) .
O2 C33 1.387(8) .
O2 C34 1.420(7) .
O3 C32 1.372(8) .
O3 C31 1.421(8) .
O4 C30 1.404(8) .
O4 C29 1.411(10) .
O5 C24 1.321(8) .
O5 C23 1.445(8) .
O6 C22 1.418(7) .
O6 C21 1.472(9) .
O7 C20 1.365(10) .
O7 C19 1.439(8) .
O8 C18 1.314(10) .
O8 C15 1.387(7) .
O9 C2 1.399(6) .
O9 C36 1.426(6) .
N1 C54 1.297(11) .
N1 C55 1.343(13) .
N1 C57 1.529(11) .
N2 C47 1.309(8) .
N2 C51 1.380(8) .
N2 C46 1.488(8) .
C1 C2 1.386(8) .
C1 C3 1.417(9) 2_666
C1 C7 1.549(8) 2_666
C2 C3 1.362(7) .
C3 C1 1.417(9) 2_666
C3 C4 1.532(7) .
C4 C5 1.530(7) .
C4 C13 1.531(8) .
C4 H4A 1.0000 .
C5 C17 1.388(7) .
C5 C6 1.394(7) .
C6 C14 1.383(8) .
C6 C7 1.522(8) .
C7 C8 1.495(7) .
C7 C1 1.549(8) 2_666
C7 H7B 0.9600 .
C8 C9 1.385(8) .
C8 C13 1.388(7) .
C9 C10 1.372(9) .
C9 H9A 0.9500 .
C10 C11 1.360(9) .
C10 H10A 0.9500 .
C11 C12 1.420(9) .
C11 H11A 0.9500 .
C12 C13 1.394(8) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C14 C15 1.392(8) .
C14 H14A 0.9500 .
C15 C16 1.392(7) .
C16 C17 1.367(7) .
C17 H17A 0.9500 .
C18 C19 1.553(10) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C21 1.463(10) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.456(9) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C29 1.403(11) .
C24 C25 1.437(10) .
C25 C26 1.403(11) .
C25 H25A 0.9500 .
C26 C27 1.347(13) .
C26 H26A 0.9500 .
C27 C28 1.392(14) .
C27 H27A 0.9500 .
C28 C29 1.390(11) .
C28 H28A 0.9500 .
C30 C31 1.525(10) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.560(9) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.492(8) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37' 1.536(10) .
C36 C37 1.544(9) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
O10 C38 1.413(9) .
O10 C37 1.433(10) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
O10' C38' 1.413(10) .
O10' C37' 1.433(10) .
C37' H37C 0.9900 .
C37' H37D 0.9900 .
C38' H38D 0.9800 .
C38' H38E 0.9800 .
C38' H38F 0.9800 .
C39 C40 1.562(12) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 C45 1.341(12) .
C40 C41 1.407(12) .
C41 C42 1.431(10) .
C41 H41A 0.9500 .
C42 C43 1.373(9) .
C42 H42A 0.9500 .
C43 C44 1.396(10) .
C43 C46 1.522(9) .
C44 C45 1.394(11) .
C44 H44A 0.9500 .
C45 H45A 0.9500 .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 C48 1.372(8) .
C47 H47A 0.9500 .
C48 C49 1.395(8) .
C48 H48A 0.9500 .
C49 C50 1.387(9) .
C49 C52 1.527(9) .
C50 C51 1.299(8) .
C50 H50A 0.9500 .
C51 H51A 0.9500 .
C52 C56 1.352(9) .
C52 C53 1.440(9) .
C53 C54 1.341(9) .
C53 H53A 0.9500 .
C54 H54A 0.9500 .
C55 C56 1.399(13) .
C55 H55A 0.9500 .
C56 H56A 0.9500 .
C57 C58 1.464(13) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 C59 1.334(15) .
C58 C63 1.388(12) .
C59 C60 1.484(16) .
C59 H59A 0.9500 .
C60 C61 1.312(16) .
C60 H60A 0.9500 .
C61 C62 1.392(15) .
C61 C64 1.525(17) .
C62 C63 1.416(13) .
C62 H62A 0.9500 .
C63 H63A 0.9500 .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 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_1
_geom_torsion_site_symmetry_4
C3 C1 C2 C3 -4.0(11) 2_666 .
C7 C1 C2 C3 -179.7(6) 2_666 .
C3 C1 C2 O9 -177.3(6) 2_666 .
C7 C1 C2 O9 7.0(11) 2_666 .
C36 O9 C2 C3 109.8(6) . .
C36 O9 C2 C1 -76.7(8) . .
C1 C2 C3 C1 3.9(11) . 2_666
O9 C2 C3 C1 177.4(6) . 2_666
C1 C2 C3 C4 -179.7(6) . .
O9 C2 C3 C4 -6.2(9) . .
C2 C3 C4 C5 125.8(6) . .
C1 C3 C4 C5 -57.7(6) 2_666 .
C2 C3 C4 C13 -122.6(6) . .
C1 C3 C4 C13 53.9(6) 2_666 .
C13 C4 C5 C17 132.5(5) . .
C3 C4 C5 C17 -117.3(5) . .
C13 C4 C5 C6 -54.1(5) . .
C3 C4 C5 C6 56.1(6) . .
C17 C5 C6 C14 -0.3(7) . .
C4 C5 C6 C14 -174.1(4) . .
C17 C5 C6 C7 175.4(5) . .
C4 C5 C6 C7 1.6(6) . .
C14 C6 C7 C8 -131.0(5) . .
C5 C6 C7 C8 53.7(5) . .
C14 C6 C7 C1 117.6(6) . 2_666
C5 C6 C7 C1 -57.6(6) . 2_666
C6 C7 C8 C9 125.1(6) . .
C1 C7 C8 C9 -123.1(6) 2_666 .
C6 C7 C8 C13 -56.8(6) . .
C1 C7 C8 C13 55.0(6) 2_666 .
C13 C8 C9 C10 0.0(9) . .
C7 C8 C9 C10 178.0(6) . .
C8 C9 C10 C11 -0.1(10) . .
C9 C10 C11 C12 0.9(10) . .
C10 C11 C12 C13 -1.4(9) . .
C9 C8 C13 C12 -0.6(8) . .
C7 C8 C13 C12 -178.9(5) . .
C9 C8 C13 C4 -178.9(5) . .
C7 C8 C13 C4 2.8(6) . .
C11 C12 C13 C8 1.3(8) . .
C11 C12 C13 C4 179.4(5) . .
C5 C4 C13 C8 51.6(5) . .
C3 C4 C13 C8 -58.3(5) . .
C5 C4 C13 C12 -126.6(5) . .
C3 C4 C13 C12 123.5(5) . .
C5 C6 C14 C15 0.5(7) . .
C7 C6 C14 C15 -174.4(5) . .
C18 O8 C15 C14 128.0(7) . .
C18 O8 C15 C16 -60.4(9) . .
C6 C14 C15 O8 172.5(5) . .
C6 C14 C15 C16 0.5(8) . .
C35 O1 C16 C17 -8.4(7) . .
C35 O1 C16 C15 175.1(4) . .
O8 C15 C16 C17 -173.3(5) . .
C14 C15 C16 C17 -1.9(8) . .
O8 C15 C16 O1 3.4(8) . .
C14 C15 C16 O1 174.8(5) . .
O1 C16 C17 C5 -174.1(5) . .
C15 C16 C17 C5 2.1(8) . .
C6 C5 C17 C16 -1.0(7) . .
C4 C5 C17 C16 172.1(5) . .
C15 O8 C18 C19 -172.7(6) . .
C20 O7 C19 C18 -60.3(10) . .
O8 C18 C19 O7 -62.0(10) . .
C19 O7 C20 C21 -169.0(6) . .
O7 C20 C21 O6 -69.4(9) . .
C22 O6 C21 C20 176.1(6) . .
C21 O6 C22 C23 -178.5(6) . .
C24 O5 C23 C22 -173.7(6) . .
O6 C22 C23 O5 -66.0(7) . .
C23 O5 C24 C29 171.0(6) . .
C23 O5 C24 C25 -12.8(9) . .
O5 C24 C25 C26 -177.3(6) . .
C29 C24 C25 C26 -1.2(10) . .
C24 C25 C26 C27 -2.3(13) . .
C25 C26 C27 C28 4.2(15) . .
C26 C27 C28 C29 -2.6(14) . .
C27 C28 C29 C24 -0.7(12) . .
C27 C28 C29 O4 -178.9(7) . .
O5 C24 C29 C28 179.0(6) . .
C25 C24 C29 C28 2.6(10) . .
O5 C24 C29 O4 -2.8(9) . .
C25 C24 C29 O4 -179.2(6) . .
C30 O4 C29 C28 107.7(7) . .
C30 O4 C29 C24 -70.5(8) . .
C29 O4 C30 C31 -173.8(6) . .
C32 O3 C31 C30 -62.0(9) . .
O4 C30 C31 O3 -58.2(8) . .
C31 O3 C32 C33 -167.1(6) . .
C34 O2 C33 C32 169.1(6) . .
O3 C32 C33 O2 -63.7(8) . .
C33 O2 C34 C35 -178.5(6) . .
C16 O1 C35 C34 171.4(5) . .
O2 C34 C35 O1 -70.5(6) . .
C2 O9 C36 C37' -95.9(10) . .
C2 O9 C36 C37 -148.4(9) . .
C38 O10 C37 C36 145.5(18) . .
O9 C36 C37 O10 61.4(17) . .
C37' C36 C37 O10 -35.8(15) . .
C38' O10' C37' C36 -153(3) . .
O9 C36 C37' O10' -67(2) . .
C37 C36 C37' O10' 36(2) . .
C45 C40 C41 C42 -6.1(12) . .
C39 C40 C41 C42 -176.3(7) . .
C40 C41 C42 C43 3.2(11) . .
C41 C42 C43 C44 -2.5(10) . .
C41 C42 C43 C46 179.0(6) . .
C42 C43 C44 C45 4.4(11) . .
C46 C43 C44 C45 -176.9(7) . .
C41 C40 C45 C44 8.5(13) . .
C39 C40 C45 C44 177.5(8) . .
C43 C44 C45 C40 -7.6(12) . .
C47 N2 C46 C43 -61.1(9) . .
C51 N2 C46 C43 116.9(7) . .
C42 C43 C46 N2 101.5(8) . .
C44 C43 C46 N2 -77.1(8) . .
C51 N2 C47 C48 3.4(10) . .
C46 N2 C47 C48 -178.7(5) . .
N2 C47 C48 C49 1.0(9) . .
C47 C48 C49 C50 -2.9(8) . .
C47 C48 C49 C52 172.0(5) . .
C48 C49 C50 C51 0.3(10) . .
C52 C49 C50 C51 -174.1(6) . .
C49 C50 C51 N2 4.0(11) . .
C47 N2 C51 C50 -5.9(10) . .
C46 N2 C51 C50 176.1(6) . .
C50 C49 C52 C56 33.3(9) . .
C48 C49 C52 C56 -141.3(7) . .
C50 C49 C52 C53 -151.8(7) . .
C48 C49 C52 C53 33.6(8) . .
C56 C52 C53 C54 -1.6(10) . .
C49 C52 C53 C54 -176.8(6) . .
C55 N1 C54 C53 -3.1(14) . .
C57 N1 C54 C53 172.5(8) . .
C52 C53 C54 N1 4.6(12) . .
C54 N1 C55 C56 -1.3(15) . .
C57 N1 C55 C56 -177.0(8) . .
C53 C52 C56 C55 -2.7(11) . .
C49 C52 C56 C55 172.4(7) . .
N1 C55 C56 C52 4.3(14) . .
C54 N1 C57 C58 -64.6(11) . .
C55 N1 C57 C58 111.1(11) . .
N1 C57 C58 C59 101.1(12) . .
N1 C57 C58 C63 -84.2(11) . .
C63 C58 C59 C60 6.5(15) . .
C57 C58 C59 C60 -178.4(9) . .
C58 C59 C60 C61 -8.1(19) . .
C59 C60 C61 C62 3.2(18) . .
C59 C60 C61 C64 -176.1(11) . .
C60 C61 C62 C63 1.5(16) . .
C64 C61 C62 C63 -179.1(9) . .
C59 C58 C63 C62 -2.2(13) . .
C57 C58 C63 C62 -177.7(8) . .
C61 C62 C63 C58 -2.1(15) . .
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 -0.003 0.006 -0.003 761 274 ' '
