#------------------------------------------------------------------------------
#$Date: 2017-05-06 00:50:49 +0300 (Sat, 06 May 2017) $
#$Revision: 196360 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/46/1544656.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_1544656
loop_
_publ_author_name
'Li, Xiaowei'
'Yuan, Xiangyang'
'Deng, Pengchi'
'Chen, Lixi'
'Ren, Yi'
'Wang, Chengyuan'
'Wu, Lixin'
'Feng, Wen'
'Gong, Bing'
'Yuan, Lihua'
_publ_section_title
;
 Macrocyclic shape-persistency of cyclo[6]aramide results in enhanced
 multipoint recognition for the highly efficient template-directed
 synthesis of rotaxanes.
;
_journal_issue                   3
_journal_name_full               'Chemical science'
_journal_page_first              2091
_journal_page_last               2100
_journal_paper_doi               10.1039/c6sc04714a
_journal_volume                  8
_journal_year                    2017
_chemical_compound_source        Synthesis
_chemical_formula_moiety         'C84 H114 N6 O18, 0.5(C48 H64 N8), F6 P'
_chemical_formula_sum            'C216 H292 F12 N20 O36 P2'
_chemical_formula_weight         4034.64
_chemical_melting_point          'more than 500 (K)'
_chemical_name_common
'[3]rotaxane of cyclo[6]aramides and paraquat derivatives'
_chemical_name_systematic        rotaxane-cyclo[6]aramides/paraquat
_chemical_properties_physical    Air-sensitive
_space_group_IT_number           14
_symmetry_cell_setting           Monoclinic'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-04-20 deposited with the CCDC.
2016-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 111.030(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   22.928(2)
_cell_length_b                   25.6042(12)
_cell_length_c                   23.2131(15)
_cell_measurement_reflns_used    1786
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.31
_cell_measurement_theta_min      1.67
_cell_volume                     12719.6(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0624
_diffrn_reflns_av_sigmaI/netI    0.0766
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            52517
_diffrn_reflns_theta_full        25.51
_diffrn_reflns_theta_max         25.51
_diffrn_reflns_theta_min         2.89
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.9841
_exptl_absorpt_correction_T_min  0.9755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.053
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4308
_exptl_crystal_preparation       rotaxane
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         1.055
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1400
_refine_ls_number_reflns         23345
_refine_ls_number_restraints     465
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.1758
_refine_ls_R_factor_gt           0.1198
_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)+(0.2000P)²+0.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3108
_refine_ls_wR_factor_ref         0.3386
_reflns_number_gt                11671
_reflns_number_total             23345
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6sc04714a2.cif
_cod_data_source_block           www
_cod_depositor_comments
;Adding full bibliography for 1544655--1544656.cif.

 Adding full bibliography for 1544655--1544656.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1544656
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.47624(17) 0.50901(13) 0.47073(16) 0.0463(8) Uani 1 1 d . . .
C2 C 0.44408(19) 0.47404(15) 0.42435(16) 0.0544(10) Uani 1 1 d . . .
H2 H 0.4549 0.4381 0.4289 0.065 Uiso 1 1 calc R . .
C3 C 0.39751(19) 0.49062(15) 0.37287(16) 0.0555(10) Uani 1 1 d . . .
H3 H 0.3752 0.4659 0.3424 0.067 Uiso 1 1 calc R . .
C4 C 0.4612(2) 0.56137(15) 0.45981(19) 0.0620(11) Uani 1 1 d . . .
H4 H 0.4829 0.5868 0.4896 0.074 Uiso 1 1 calc R . .
C5 C 0.4147(2) 0.57672(16) 0.40564(18) 0.0604(10) Uani 1 1 d . . .
H5 H 0.4057 0.6128 0.3977 0.072 Uiso 1 1 calc R . .
C6 C 0.3268(2) 0.55695(19) 0.31181(18) 0.0677(12) Uani 1 1 d . . .
H6A H 0.3244 0.5367 0.2747 0.081 Uiso 1 1 calc R . .
H6B H 0.3296 0.5945 0.3028 0.081 Uiso 1 1 calc R . .
C7 C 0.2676(2) 0.5471(2) 0.3272(2) 0.0770(13) Uani 1 1 d . . .
H7A H 0.2305 0.5584 0.2918 0.092 Uiso 1 1 calc R . .
H7B H 0.2636 0.5092 0.3330 0.092 Uiso 1 1 calc R . .
C8 C 0.2684(2) 0.57450(19) 0.3824(2) 0.0690(12) Uani 1 1 d . . .
C9 C 0.2889(2) 0.55945(19) 0.44224(19) 0.0673(11) Uani 1 1 d . . .
H9 H 0.3051 0.5262 0.4583 0.081 Uiso 1 1 calc R . .
C10 C 0.2967(3) 0.6068(2) 0.5402(2) 0.0941(17) Uani 1 1 d . . .
H10J H 0.3044 0.6442 0.5511 0.113 Uiso 1 1 calc R . .
H10K H 0.3356 0.5874 0.5627 0.113 Uiso 1 1 calc R . .
C11 C 0.2440(3) 0.5869(2) 0.5607(3) 0.0947(17) Uani 1 1 d D . .
C12 C 0.2601(4) 0.5565(3) 0.6126(4) 0.132(3) Uani 1 1 d . . .
H12 H 0.3024 0.5462 0.6328 0.159 Uiso 1 1 calc R . .
C13 C 0.2153(5) 0.5409(4) 0.6356(5) 0.168(3) Uani 1 1 d U A .
C14 C 0.1553(4) 0.5573(4) 0.6062(4) 0.144(3) Uani 1 1 d U . .
H14 H 0.1238 0.5460 0.6211 0.173 Uiso 1 1 calc R . .
C15 C 0.1388(3) 0.5903(3) 0.5552(4) 0.118(2) Uani 1 1 d DU B .
C16 C 0.1832(3) 0.6056(2) 0.5348(2) 0.0883(15) Uani 1 1 d D . .
H16 H 0.1732 0.6300 0.5018 0.106 Uiso 1 1 calc R . .
C17 C 0.2333(5) 0.5064(5) 0.6961(5) 0.172(3) Uani 1 1 d DU . .
C21 C 0.0689(4) 0.6093(4) 0.5268(4) 0.147(2) Uani 1 1 d DU . .
C18 C 0.2681(11) 0.4584(8) 0.6891(11) 0.173(6) Uani 0.50 1 d PDU A 1
H18D H 0.3089 0.4694 0.6888 0.260 Uiso 0.50 1 d PR A 1
H18E H 0.2438 0.4425 0.6493 0.260 Uiso 0.50 1 d PR A 1
H18F H 0.2739 0.4329 0.7222 0.260 Uiso 0.50 1 d PR A 1
C19 C 0.1775(10) 0.4885(11) 0.7116(12) 0.187(6) Uani 0.50 1 d PDU A 1
H19G H 0.1922 0.4729 0.7529 0.281 Uiso 0.50 1 calc PR A 1
H19H H 0.1538 0.4624 0.6813 0.281 Uiso 0.50 1 calc PR A 1
H19I H 0.1506 0.5185 0.7106 0.281 Uiso 0.50 1 calc PR A 1
C20 C 0.2664(13) 0.5419(9) 0.7460(10) 0.208(7) Uani 0.50 1 d PDU A 1
H20K H 0.3077 0.5276 0.7695 0.313 Uiso 0.50 1 calc PR A 1
H20L H 0.2426 0.5461 0.7733 0.313 Uiso 0.50 1 calc PR A 1
H20M H 0.2710 0.5759 0.7288 0.313 Uiso 0.50 1 calc PR A 1
C22 C 0.0574(11) 0.6393(8) 0.4689(8) 0.147(6) Uani 0.50 1 d PDU B 1
H22J H 0.0129 0.6479 0.4503 0.220 Uiso 0.50 1 calc PR B 1
H22K H 0.0697 0.6182 0.4399 0.220 Uiso 0.50 1 calc PR B 1
H22L H 0.0819 0.6716 0.4783 0.220 Uiso 0.50 1 calc PR B 1
C23 C 0.0580(10) 0.6453(9) 0.5703(10) 0.174(6) Uani 0.50 1 d PDU B 1
H23G H 0.0828 0.6771 0.5742 0.261 Uiso 0.50 1 d PR B 1
H23H H 0.0694 0.6284 0.6108 0.261 Uiso 0.50 1 d PR B 1
H23I H 0.0134 0.6542 0.5551 0.261 Uiso 0.50 1 d PR B 1
C24 C 0.0278(10) 0.5638(9) 0.5142(12) 0.181(6) Uani 0.50 1 d PDU B 1
H24D H -0.0124 0.5725 0.4822 0.271 Uiso 0.50 1 calc PR B 1
H24E H 0.0211 0.5535 0.5520 0.271 Uiso 0.50 1 calc PR B 1
H24F H 0.0471 0.5348 0.5000 0.271 Uiso 0.50 1 calc PR B 1
C18' C 0.2965(8) 0.4852(9) 0.7169(10) 0.160(6) Uani 0.50 1 d PDU A 2
H18G H 0.3265 0.5137 0.7218 0.240 Uiso 0.50 1 calc PR A 2
H18H H 0.3000 0.4602 0.6863 0.240 Uiso 0.50 1 calc PR A 2
H18I H 0.3055 0.4675 0.7565 0.240 Uiso 0.50 1 calc PR A 2
C19' C 0.1895(12) 0.4594(9) 0.6840(12) 0.202(7) Uani 0.50 1 d PDU A 2
H19K H 0.1954 0.4447 0.7247 0.304 Uiso 0.50 1 d PR A 2
H19L H 0.1986 0.4327 0.6582 0.304 Uiso 0.50 1 d PR A 2
H19M H 0.1461 0.4712 0.6644 0.304 Uiso 0.50 1 d PR A 2
C20' C 0.2119(13) 0.5294(11) 0.7438(10) 0.192(6) Uani 0.50 1 d PDU A 2
H20N H 0.2168 0.5049 0.7777 0.288 Uiso 0.50 1 d PR A 2
H20O H 0.1674 0.5369 0.7222 0.288 Uiso 0.50 1 d PR A 2
H20P H 0.2341 0.5619 0.7605 0.288 Uiso 0.50 1 d PR A 2
C22' C 0.0648(11) 0.6586(7) 0.4966(11) 0.168(7) Uani 0.50 1 d PDU B 2
H22M H 0.0209 0.6662 0.4721 0.252 Uiso 0.50 1 calc PR B 2
H22N H 0.0890 0.6574 0.4694 0.252 Uiso 0.50 1 calc PR B 2
H22O H 0.0815 0.6861 0.5276 0.252 Uiso 0.50 1 calc PR B 2
C23' C 0.0358(10) 0.6044(11) 0.5703(10) 0.185(6) Uani 0.50 1 d PDU B 2
H23J H 0.0497 0.6320 0.6015 0.278 Uiso 0.50 1 calc PR B 2
H23K H 0.0448 0.5702 0.5905 0.278 Uiso 0.50 1 calc PR B 2
H23L H -0.0093 0.6077 0.5478 0.278 Uiso 0.50 1 calc PR B 2
C24' C 0.0423(13) 0.5690(9) 0.4797(11) 0.209(7) Uani 0.50 1 d PDU B 2
H24G H -0.0017 0.5771 0.4564 0.314 Uiso 0.50 1 calc PR B 2
H24H H 0.0454 0.5349 0.4997 0.314 Uiso 0.50 1 calc PR B 2
H24I H 0.0654 0.5682 0.4514 0.314 Uiso 0.50 1 calc PR B 2
C1A C 0.3647(2) 0.34544(16) 0.40285(17) 0.0591(10) Uani 1 1 d . . .
C2A C 0.3703(2) 0.43727(16) 0.19880(17) 0.0658(12) Uani 1 1 d . . .
C3A C 0.3560(2) 0.30318(15) 0.30613(16) 0.0601(10) Uani 1 1 d . . .
C4A C 0.3260(2) 0.25946(15) 0.27295(18) 0.0621(11) Uani 1 1 d . . .
C5A C 0.3089(2) 0.25913(17) 0.20919(18) 0.0660(11) Uani 1 1 d . . .
H5A H 0.2894 0.2292 0.1862 0.079 Uiso 1 1 calc R . .
C6A C 0.3202(2) 0.30214(17) 0.17936(17) 0.0665(12) Uani 1 1 d . . .
C7A C 0.3514(2) 0.34566(15) 0.21184(17) 0.0593(10) Uani 1 1 d . . .
C8A C 0.3710(2) 0.34428(15) 0.27612(17) 0.0602(10) Uani 1 1 d . . .
H8A H 0.3951 0.3724 0.2995 0.072 Uiso 1 1 calc R . .
C9A C 0.2842(2) 0.17441(18) 0.2736(2) 0.0766(13) Uani 1 1 d . . .
H9A1 H 0.2427 0.1842 0.2446 0.115 Uiso 1 1 calc R . .
H9A2 H 0.2798 0.1485 0.3028 0.115 Uiso 1 1 calc R . .
H9A3 H 0.3088 0.1595 0.2507 0.115 Uiso 1 1 calc R . .
C10A C 0.2746(3) 0.26150(19) 0.08074(19) 0.0836(15) Uani 1 1 d . . .
H10A H 0.3049 0.2331 0.0876 0.125 Uiso 1 1 calc R . .
H10B H 0.2581 0.2707 0.0368 0.125 Uiso 1 1 calc R . .
H10C H 0.2402 0.2502 0.0935 0.125 Uiso 1 1 calc R . .
C11A C 0.3716(2) 0.48119(15) 0.15702(16) 0.0557(10) Uani 1 1 d . . .
C12A C 0.38329(19) 0.52974(15) 0.18450(16) 0.0535(10) Uani 1 1 d . . .
H12A H 0.3960 0.5311 0.2282 0.064 Uiso 1 1 calc R . .
C13A C 0.37801(18) 0.57607(15) 0.15378(16) 0.0525(9) Uani 1 1 d . . .
C14A C 0.36171(19) 0.57318(16) 0.08955(16) 0.0551(10) Uani 1 1 d . . .
C15A C 0.3526(2) 0.52477(16) 0.06108(17) 0.0589(10) Uani 1 1 d . . .
H15A H 0.3429 0.5232 0.0177 0.071 Uiso 1 1 calc R . .
C16A C 0.3571(2) 0.47945(16) 0.09266(17) 0.0569(10) Uani 1 1 d . . .
C17A C 0.3283(2) 0.42874(19) -0.00033(17) 0.0738(13) Uani 1 1 d . . .
H17C H 0.3577 0.4486 -0.0145 0.089 Uiso 1 1 calc R . .
H17D H 0.2860 0.4438 -0.0201 0.089 Uiso 1 1 calc R . .
C18A C 0.3280(3) 0.3724(2) -0.0175(2) 0.0839(15) Uani 1 1 d . . .
H18A H 0.3042 0.3540 0.0051 0.101 Uiso 1 1 calc R . .
C19A C 0.3934(4) 0.3492(3) 0.0076(3) 0.135(3) Uani 1 1 d . . .
H19A H 0.4183 0.3655 -0.0146 0.162 Uiso 1 1 calc R . .
H19B H 0.4127 0.3593 0.0516 0.162 Uiso 1 1 calc R . .
C20A C 0.3987(5) 0.2924(3) 0.0037(5) 0.169(3) Uani 1 1 d . . .
H20A H 0.3578 0.2778 -0.0210 0.254 Uiso 1 1 calc R . .
H20B H 0.4128 0.2774 0.0452 0.254 Uiso 1 1 calc R . .
H20C H 0.4289 0.2842 -0.0160 0.254 Uiso 1 1 calc R . .
C21A C 0.2912(4) 0.3636(3) -0.0845(3) 0.136(3) Uani 1 1 d . . .
H21A H 0.2942 0.3261 -0.0934 0.163 Uiso 1 1 calc R . .
H21B H 0.2467 0.3709 -0.0916 0.163 Uiso 1 1 calc R . .
C22A C 0.3083(6) 0.3934(5) -0.1287(4) 0.189(4) Uani 1 1 d U . .
H22A H 0.3524 0.3874 -0.1221 0.283 Uiso 1 1 calc R . .
H22B H 0.3015 0.4306 -0.1236 0.283 Uiso 1 1 calc R . .
H22C H 0.2825 0.3825 -0.1706 0.283 Uiso 1 1 calc R . .
C23A C 0.3393(3) 0.6169(2) -0.00747(19) 0.0830(15) Uani 1 1 d . . .
H23A H 0.2984 0.5994 -0.0269 0.100 Uiso 1 1 calc R . .
H23B H 0.3712 0.5968 -0.0176 0.100 Uiso 1 1 calc R . .
C24A C 0.3361(4) 0.6722(3) -0.0311(3) 0.1105(19) Uani 1 1 d U . .
H24A H 0.3084 0.6929 -0.0149 0.133 Uiso 1 1 calc R . .
C25A C 0.3071(5) 0.6723(4) -0.1026(4) 0.153(3) Uani 1 1 d DU . .
H25A H 0.3128 0.7075 -0.1174 0.184 Uiso 1 1 calc R . .
H25B H 0.3308 0.6474 -0.1184 0.184 Uiso 1 1 calc R . .
C26A C 0.2415(6) 0.6589(5) -0.1294(6) 0.213(4) Uani 1 1 d DU . .
H26A H 0.2200 0.6712 -0.1024 0.319 Uiso 1 1 calc R . .
H26B H 0.2371 0.6209 -0.1339 0.319 Uiso 1 1 calc R . .
H26C H 0.2231 0.6754 -0.1700 0.319 Uiso 1 1 calc R . .
C27A C 0.4010(5) 0.6969(4) -0.0078(5) 0.190(4) Uani 1 1 d DU . .
H27A H 0.4203 0.6912 0.0373 0.228 Uiso 1 1 calc R . .
H27B H 0.4273 0.6792 -0.0275 0.228 Uiso 1 1 calc R . .
C28A C 0.4002(7) 0.7548(4) -0.0206(6) 0.227(5) Uani 1 1 d DU . .
H28A H 0.4363 0.7638 -0.0318 0.341 Uiso 1 1 calc R . .
H28B H 0.4023 0.7743 0.0165 0.341 Uiso 1 1 calc R . .
H28C H 0.3616 0.7638 -0.0546 0.341 Uiso 1 1 calc R . .
C1B C 0.38770(19) 0.62360(14) 0.19421(17) 0.0525(9) Uani 1 1 d . . .
C2B C 0.3991(2) 0.73693(15) 0.39444(18) 0.0619(11) Uani 1 1 d . . .
C3B C 0.35597(19) 0.71511(16) 0.19647(17) 0.0576(10) Uani 1 1 d . . .
C4B C 0.3246(2) 0.75607(17) 0.15828(17) 0.0650(11) Uani 1 1 d . . .
C5B C 0.3127(2) 0.80131(18) 0.18390(19) 0.0721(12) Uani 1 1 d . . .
H5B H 0.2922 0.8294 0.1577 0.086 Uiso 1 1 calc R . .
C6B C 0.3299(2) 0.80675(16) 0.24713(18) 0.0643(11) Uani 1 1 d . . .
C7B C 0.3610(2) 0.76549(15) 0.28562(16) 0.0559(10) Uani 1 1 d . . .
C8B C 0.3737(2) 0.72049(15) 0.25905(17) 0.0570(10) Uani 1 1 d . . .
H8B H 0.3953 0.6926 0.2850 0.068 Uiso 1 1 calc R . .
C9B C 0.2640(4) 0.7808(3) 0.0566(3) 0.154(4) Uani 1 1 d . . .
H9B1 H 0.2255 0.7801 0.0658 0.231 Uiso 1 1 calc R . .
H9B2 H 0.2550 0.7693 0.0140 0.231 Uiso 1 1 calc R . .
H9B3 H 0.2806 0.8165 0.0617 0.231 Uiso 1 1 calc R . .
C10B C 0.2931(3) 0.89454(18) 0.2397(2) 0.0949(18) Uani 1 1 d . . .
H10G H 0.3194 0.9060 0.2168 0.142 Uiso 1 1 calc R . .
H10H H 0.2893 0.9229 0.2665 0.142 Uiso 1 1 calc R . .
H10I H 0.2515 0.8852 0.2105 0.142 Uiso 1 1 calc R . .
C11B C 0.40470(19) 0.74900(14) 0.45892(16) 0.0515(9) Uani 1 1 d . . .
C12B C 0.42948(19) 0.70939(15) 0.50143(16) 0.0545(10) Uani 1 1 d . . .
H12B H 0.4444 0.6791 0.4874 0.065 Uiso 1 1 calc R . .
C13B C 0.43422(18) 0.71026(15) 0.56172(16) 0.0521(9) Uani 1 1 d . . .
C14B C 0.4133(2) 0.75501(16) 0.58238(18) 0.0629(11) Uani 1 1 d . . .
C15B C 0.3894(2) 0.79619(16) 0.54232(19) 0.0646(11) Uani 1 1 d . . .
H15B H 0.3752 0.8266 0.5567 0.078 Uiso 1 1 calc R . .
C16B C 0.38593(18) 0.79394(15) 0.48177(17) 0.0538(9) Uani 1 1 d . . .
C17B C 0.3458(2) 0.88241(15) 0.4610(2) 0.0671(11) Uani 1 1 d . . .
H17E H 0.3788 0.8948 0.4993 0.081 Uiso 1 1 calc R . .
H17F H 0.3064 0.8784 0.4689 0.081 Uiso 1 1 calc R . .
C18B C 0.3372(2) 0.92079(15) 0.40810(19) 0.0636(11) Uani 1 1 d U . .
H18B H 0.3070 0.9044 0.3700 0.076 Uiso 1 1 calc R . .
C19B C 0.3955(3) 0.9303(2) 0.3963(3) 0.0852(14) Uani 1 1 d U . .
H19C H 0.3846 0.9488 0.3563 0.102 Uiso 1 1 calc R . .
H19D H 0.4134 0.8961 0.3917 0.102 Uiso 1 1 calc R . .
C20B C 0.4449(3) 0.9611(3) 0.4442(3) 0.123(2) Uani 1 1 d . . .
H20D H 0.4298 0.9967 0.4456 0.185 Uiso 1 1 calc R . .
H20E H 0.4827 0.9623 0.4337 0.185 Uiso 1 1 calc R . .
H20F H 0.4546 0.9445 0.4846 0.185 Uiso 1 1 calc R . .
C21B C 0.3059(3) 0.97057(17) 0.4201(2) 0.0799(14) Uani 1 1 d . . .
H21C H 0.2683 0.9606 0.4289 0.096 Uiso 1 1 calc R . .
H21D H 0.3351 0.9881 0.4573 0.096 Uiso 1 1 calc R . .
C22B C 0.2873(3) 1.00873(18) 0.3674(3) 0.0905(16) Uani 1 1 d . . .
H22D H 0.3246 1.0208 0.3601 0.136 Uiso 1 1 calc R . .
H22E H 0.2662 1.0387 0.3776 0.136 Uiso 1 1 calc R . .
H22F H 0.2589 0.9916 0.3301 0.136 Uiso 1 1 calc R . .
C23B C 0.4067(4) 0.8029(2) 0.6699(3) 0.124(3) Uani 1 1 d U . .
H23E H 0.3609 0.8079 0.6565 0.148 Uiso 1 1 calc R . .
H23F H 0.4248 0.8337 0.6566 0.148 Uiso 1 1 calc R . .
C24B C 0.4353(5) 0.7972(4) 0.7406(4) 0.157(2) Uani 1 1 d DU . .
H24B H 0.4257 0.7613 0.7519 0.188 Uiso 1 1 calc R . .
C25B C 0.4089(5) 0.8357(4) 0.7718(4) 0.172(3) Uani 1 1 d DU . .
H25C H 0.4335 0.8353 0.8167 0.206 Uiso 1 1 calc R . .
H25D H 0.4121 0.8711 0.7560 0.206 Uiso 1 1 calc R . .
C26B C 0.3451(6) 0.8248(6) 0.7622(7) 0.246(5) Uani 1 1 d DU . .
H26D H 0.3419 0.8033 0.7948 0.368 Uiso 1 1 d R . .
H26E H 0.3288 0.8062 0.7238 0.368 Uiso 1 1 d R . .
H26F H 0.3214 0.8563 0.7594 0.368 Uiso 1 1 d R . .
C27B C 0.5140(5) 0.8030(5) 0.7615(5) 0.206(3) Uani 1 1 d DU . .
H27C H 0.5272 0.7782 0.7359 0.247 Uiso 1 1 calc R . .
H27D H 0.5225 0.8385 0.7497 0.247 Uiso 1 1 calc R . .
C28B C 0.5548(7) 0.7948(7) 0.8255(7) 0.269(6) Uani 1 1 d DU . .
H28D H 0.5737 0.8282 0.8435 0.403 Uiso 1 1 calc R . .
H28E H 0.5878 0.7700 0.8269 0.403 Uiso 1 1 calc R . .
H28F H 0.5304 0.7809 0.8490 0.403 Uiso 1 1 calc R . .
C1C C 0.45870(19) 0.66121(14) 0.59749(15) 0.0510(9) Uani 1 1 d . . .
C2C C 0.40776(19) 0.45000(15) 0.58791(16) 0.0523(9) Uani 1 1 d . . .
C3C C 0.45173(19) 0.60283(15) 0.67946(16) 0.0520(9) Uani 1 1 d . . .
C4C C 0.4603(2) 0.60239(16) 0.74070(17) 0.0595(10) Uani 1 1 d . . .
C5C C 0.4627(2) 0.55568(16) 0.77156(16) 0.0608(11) Uani 1 1 d . . .
H5C H 0.4691 0.5556 0.8143 0.073 Uiso 1 1 calc R . .
C6C C 0.4559(2) 0.50905(15) 0.73962(15) 0.0546(10) Uani 1 1 d . . .
C7C C 0.44729(18) 0.50928(15) 0.67798(16) 0.0524(9) Uani 1 1 d . . .
C8C C 0.44632(19) 0.55580(15) 0.64772(15) 0.0523(9) Uani 1 1 d . . .
H8C H 0.4420 0.5558 0.6055 0.063 Uiso 1 1 calc R . .
C9C C 0.4739(4) 0.6522(2) 0.8322(2) 0.140(3) Uani 1 1 d . . .
H9C1 H 0.4350 0.6422 0.8378 0.210 Uiso 1 1 calc R . .
H9C2 H 0.4856 0.6877 0.8477 0.210 Uiso 1 1 calc R . .
H9C3 H 0.5073 0.6279 0.8551 0.210 Uiso 1 1 calc R . .
C10C C 0.4657(3) 0.4597(2) 0.83020(18) 0.0769(14) Uani 1 1 d . . .
H10D H 0.5021 0.4808 0.8539 0.115 Uiso 1 1 calc R . .
H10E H 0.4723 0.4235 0.8449 0.115 Uiso 1 1 calc R . .
H10F H 0.4283 0.4737 0.8356 0.115 Uiso 1 1 calc R . .
C11C C 0.40597(18) 0.39551(15) 0.56481(15) 0.0514(9) Uani 1 1 d . . .
C12C C 0.38664(19) 0.38936(14) 0.50167(15) 0.0516(9) Uani 1 1 d . . .
H12C H 0.3730 0.4197 0.4770 0.062 Uiso 1 1 calc R . .
C13C C 0.38546(19) 0.34292(15) 0.47141(16) 0.0538(10) Uani 1 1 d . . .
C14C C 0.4067(2) 0.29901(15) 0.50913(17) 0.0570(10) Uani 1 1 d . . .
C15C C 0.4251(2) 0.30248(15) 0.57215(17) 0.0589(10) Uani 1 1 d . . .
H15C H 0.4386 0.2720 0.5968 0.071 Uiso 1 1 calc R . .
C16C C 0.42419(19) 0.35019(15) 0.60008(16) 0.0546(10) Uani 1 1 d . . .
C17C C 0.4503(2) 0.30928(18) 0.70011(18) 0.0715(12) Uani 1 1 d . . .
H17A H 0.4931 0.2958 0.7085 0.086 Uiso 1 1 calc R . .
H17B H 0.4202 0.2817 0.6784 0.086 Uiso 1 1 calc R . .
C18C C 0.4425(4) 0.3226(2) 0.7586(2) 0.0989(18) Uani 1 1 d . . .
H18C H 0.4731 0.3509 0.7785 0.119 Uiso 1 1 calc R . .
C19C C 0.3795(4) 0.3434(4) 0.7486(4) 0.141(3) Uani 1 1 d U . .
H19E H 0.3737 0.3755 0.7234 0.170 Uiso 1 1 calc R . .
H19F H 0.3782 0.3537 0.7892 0.170 Uiso 1 1 calc R . .
C20C C 0.3246(5) 0.3073(5) 0.7175(5) 0.196(4) Uani 1 1 d U . .
H20G H 0.2912 0.3144 0.7335 0.294 Uiso 1 1 calc R . .
H20H H 0.3381 0.2709 0.7260 0.294 Uiso 1 1 calc R . .
H20I H 0.3090 0.3134 0.6728 0.294 Uiso 1 1 calc R . .
C21C C 0.4590(5) 0.2760(3) 0.8019(3) 0.160(3) Uani 1 1 d U . .
H21E H 0.4261 0.2492 0.7856 0.192 Uiso 1 1 calc R . .
H21F H 0.4986 0.2608 0.8016 0.192 Uiso 1 1 calc R . .
C22C C 0.4658(6) 0.2868(5) 0.8634(4) 0.190(4) Uani 1 1 d U . .
H22G H 0.4772 0.2552 0.8888 0.284 Uiso 1 1 d R . .
H22H H 0.4266 0.3009 0.8649 0.284 Uiso 1 1 d R . .
H22I H 0.4989 0.3130 0.8793 0.284 Uiso 1 1 d R . .
C23C C 0.4168(3) 0.20548(17) 0.5138(2) 0.0843(15) Uani 1 1 d . . .
H23C H 0.3880 0.2031 0.5368 0.101 Uiso 1 1 calc R . .
H23D H 0.4602 0.2044 0.5437 0.101 Uiso 1 1 calc R . .
C24C C 0.4056(3) 0.16065(18) 0.4692(2) 0.0797(13) Uani 1 1 d DU . .
H24C H 0.3673 0.1720 0.4344 0.096 Uiso 1 1 calc R . .
C25C C 0.4532(3) 0.1584(2) 0.4397(3) 0.1032(18) Uani 1 1 d . . .
H25E H 0.4538 0.1931 0.4210 0.124 Uiso 1 1 calc R . .
H25F H 0.4944 0.1538 0.4730 0.124 Uiso 1 1 calc R . .
C26C C 0.4487(3) 0.1189(3) 0.3920(3) 0.1074(19) Uani 1 1 d . . .
H26G H 0.4450 0.0841 0.4079 0.161 Uiso 1 1 calc R . .
H26H H 0.4864 0.1204 0.3813 0.161 Uiso 1 1 calc R . .
H26I H 0.4119 0.1261 0.3551 0.161 Uiso 1 1 calc R . .
C27C C 0.3842(3) 0.1124(2) 0.4917(3) 0.1121(18) Uani 1 1 d DU . .
H27E H 0.4136 0.1044 0.5338 0.134 Uiso 1 1 calc R . .
H27F H 0.3853 0.0828 0.4646 0.134 Uiso 1 1 calc R . .
C28C C 0.3176(4) 0.1170(4) 0.4932(5) 0.165(4) Uani 1 1 d U . .
H28G H 0.3177 0.1420 0.5251 0.247 Uiso 1 1 calc R . .
H28H H 0.3039 0.0827 0.5024 0.247 Uiso 1 1 calc R . .
H28I H 0.2889 0.1291 0.4529 0.247 Uiso 1 1 calc R . .
F2 F 0.5880(6) 0.0093(6) 0.4169(6) 0.218(5) Uani 0.50 1 d PDU . .
F5 F 0.6361(11) 0.0496(7) 0.3199(8) 0.327(11) Uani 0.50 1 d PDU . .
F1 F 0.6452(5) 0.0765(5) 0.4056(5) 0.188(4) Uani 0.50 1 d PDU . .
F3 F 0.6775(6) -0.0047(5) 0.3878(6) 0.200(4) Uani 0.50 1 d PDU . .
F4 F 0.5843(7) -0.0178(6) 0.3322(6) 0.219(4) Uani 0.50 1 d PDU . .
F6 F 0.5649(5) 0.0666(4) 0.3478(5) 0.169(2) Uani 0.50 1 d PDU . .
F7 F 0.56996(18) 0.4945(2) 0.04676(16) 0.1461(16) Uani 1 1 d . . .
F8 F 0.5080(2) 0.44767(15) -0.03253(17) 0.1337(14) Uani 1 1 d U . .
F9 F 0.47968(17) 0.46902(14) 0.04853(13) 0.1073(9) Uani 1 1 d U . .
N1 N 0.38243(16) 0.54123(13) 0.36425(13) 0.0549(8) Uani 1 1 d . . .
N2 N 0.2496(3) 0.6243(2) 0.3804(2) 0.1088(17) Uani 1 1 d . . .
N3 N 0.2570(3) 0.64060(19) 0.4354(2) 0.1199(19) Uani 1 1 d . . .
N4 N 0.28169(19) 0.60057(17) 0.47409(16) 0.0761(11) Uani 1 1 d . . .
N1A N 0.37257(18) 0.30352(13) 0.37129(14) 0.0667(10) Uani 1 1 d . . .
H1A H 0.3888 0.2750 0.3920 0.080 Uiso 1 1 calc R . .
N2A N 0.36194(17) 0.38832(12) 0.17876(14) 0.0590(9) Uani 1 1 d . . .
H2A H 0.3631 0.3821 0.1419 0.071 Uiso 1 1 calc R . .
N1B N 0.36439(17) 0.66902(13) 0.16712(14) 0.0602(9) Uani 1 1 d . . .
H1B H 0.3531 0.6702 0.1267 0.072 Uiso 1 1 calc R . .
N2B N 0.37489(17) 0.77253(12) 0.34958(14) 0.0600(9) Uani 1 1 d . . .
H2B H 0.3668 0.8035 0.3613 0.072 Uiso 1 1 calc R . .
N1C N 0.44560(16) 0.65171(12) 0.64869(13) 0.0568(8) Uani 1 1 d . . .
H1C H 0.4320 0.6782 0.6645 0.068 Uiso 1 1 calc R . .
N2C N 0.44094(16) 0.45962(12) 0.64744(12) 0.0563(8) Uani 1 1 d . . .
H2C H 0.4607 0.4330 0.6700 0.068 Uiso 1 1 calc R . .
O1A O 0.34087(16) 0.38625(11) 0.37686(12) 0.0739(9) Uani 1 1 d . . .
O2A O 0.3775(3) 0.44788(13) 0.25154(15) 0.137(2) Uani 1 1 d . . .
O3A O 0.31530(17) 0.21990(11) 0.30661(13) 0.0778(9) Uani 1 1 d . . .
O4A O 0.30427(16) 0.30583(12) 0.11602(12) 0.0764(9) Uani 1 1 d . . .
O5A O 0.34743(15) 0.43197(11) 0.06641(11) 0.0677(8) Uani 1 1 d . . .
O6A O 0.35544(15) 0.61921(11) 0.05822(12) 0.0694(8) Uani 1 1 d . . .
O1B O 0.41273(16) 0.61876(11) 0.25009(12) 0.0749(9) Uani 1 1 d . . .
O2B O 0.4176(2) 0.69526(13) 0.38324(14) 0.1087(14) Uani 1 1 d . . .
O3B O 0.30769(17) 0.74769(13) 0.09664(12) 0.0841(10) Uani 1 1 d . . .
O4B O 0.32081(17) 0.85011(11) 0.27636(13) 0.0803(9) Uani 1 1 d . . .
O5B O 0.36358(15) 0.83361(10) 0.44107(12) 0.0676(8) Uani 1 1 d . . .
O6B O 0.4204(2) 0.75636(13) 0.64266(14) 0.0955(12) Uani 1 1 d . . .
O1C O 0.48668(15) 0.62999(11) 0.57748(12) 0.0705(8) Uani 1 1 d . . .
O2C O 0.38066(15) 0.48512(11) 0.55097(12) 0.0710(8) Uani 1 1 d . . .
O3C O 0.46513(17) 0.65028(11) 0.76821(12) 0.0797(10) Uani 1 1 d . . .
O4C O 0.45775(15) 0.46120(11) 0.76589(11) 0.0672(8) Uani 1 1 d . . .
O5C O 0.43997(15) 0.35511(11) 0.66229(11) 0.0678(8) Uani 1 1 d . . .
O6C O 0.40626(16) 0.25278(10) 0.47957(12) 0.0696(8) Uani 1 1 d . . .
P1 P 0.6170(2) 0.02875(18) 0.3706(2) 0.1314(12) Uani 0.50 1 d PDU . .
P2 P 0.5000 0.5000 0.0000 0.0745(5) Uani 1 2 d SU . .
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
C4 C1 C2 117.0(3) . .
C4 C1 C1 121.6(4) . 3_666
C2 C1 C1 121.5(4) . 3_666
C3 C2 C1 120.8(3) . .
N1 C3 C2 121.0(3) . .
C5 C4 C1 120.1(4) . .
N1 C5 C4 120.6(4) . .
N1 C6 C7 109.8(3) . .
C8 C7 C6 113.1(4) . .
N2 C8 C9 107.2(4) . .
N2 C8 C7 121.7(4) . .
C9 C8 C7 131.0(5) . .
N4 C9 C8 106.2(4) . .
N4 C10 C11 112.0(5) . .
C12 C11 C16 119.3(5) . .
C12 C11 C10 117.8(6) . .
C16 C11 C10 122.0(5) . .
C11 C12 C13 120.2(7) . .
C14 C13 C12 118.4(8) . .
C14 C13 C17 120.7(8) . .
C12 C13 C17 120.9(8) . .
C13 C14 C15 121.9(7) . .
C16 C15 C14 118.3(6) . .
C16 C15 C21 123.7(7) . .
C14 C15 C21 117.9(7) . .
C15 C16 C11 121.5(6) . .
C20 C17 C18' 78.3(16) . .
C20 C17 C20' 51.3(13) . .
C18' C17 C20' 117.1(16) . .
C20 C17 C18 116.9(17) . .
C18' C17 C18 39.6(11) . .
C20' C17 C18 137.1(15) . .
C20 C17 C19 104.0(16) . .
C18' C17 C19 129.0(14) . .
C20' C17 C19 53.9(12) . .
C18 C17 C19 107.6(15) . .
C20 C17 C19' 139.3(16) . .
C18' C17 C19' 106.1(16) . .
C20' C17 C19' 94.4(16) . .
C18 C17 C19' 71.1(15) . .
C19 C17 C19' 41.5(12) . .
C20 C17 C13 104.8(13) . .
C18' C17 C13 114.5(11) . .
C20' C17 C13 113.0(13) . .
C18 C17 C13 109.9(11) . .
C19 C17 C13 113.9(12) . .
C19' C17 C13 109.4(13) . .
C22' C21 C23 77.5(14) . .
C22' C21 C24 132.9(16) . .
C23 C21 C24 112.6(15) . .
C22' C21 C24' 108.5(15) . .
C23 C21 C24' 146.5(17) . .
C24 C21 C24' 39.2(12) . .
C22' C21 C23' 116.8(16) . .
C23 C21 C23' 46.9(11) . .
C24 C21 C23' 67.3(13) . .
C24' C21 C23' 105.8(17) . .
C22' C21 C22 30.9(11) . .
C23 C21 C22 106.3(14) . .
C24 C21 C22 109.8(15) . .
C24' C21 C22 78.3(14) . .
C23' C21 C22 134.1(14) . .
C22' C21 C15 110.9(12) . .
C23 C21 C15 108.0(11) . .
C24 C21 C15 108.9(12) . .
C24' C21 C15 100.5(13) . .
C23' C21 C15 112.7(11) . .
C22 C21 C15 111.2(11) . .
O1A C1A N1A 122.1(3) . .
O1A C1A C13C 118.4(3) . .
N1A C1A C13C 119.5(4) . .
O2A C2A N2A 121.3(4) . .
O2A C2A C11A 117.5(4) . .
N2A C2A C11A 121.2(3) . .
C8A C3A C4A 120.0(3) . .
C8A C3A N1A 121.0(3) . .
C4A C3A N1A 118.9(4) . .
O3A C4A C5A 124.8(4) . .
O3A C4A C3A 116.0(3) . .
C5A C4A C3A 119.2(4) . .
C6A C5A C4A 120.0(4) . .
C5A C6A O4A 124.4(4) . .
C5A C6A C7A 121.5(3) . .
O4A C6A C7A 114.1(4) . .
C6A C7A C8A 117.7(4) . .
C6A C7A N2A 118.8(3) . .
C8A C7A N2A 123.5(3) . .
C3A C8A C7A 121.3(4) . .
C12A C11A C16A 116.8(3) . .
C12A C11A C2A 115.1(3) . .
C16A C11A C2A 127.8(3) . .
C13A C12A C11A 125.1(3) . .
C12A C13A C14A 116.7(3) . .
C12A C13A C1B 114.3(3) . .
C14A C13A C1B 129.0(3) . .
O6A C14A C15A 123.3(3) . .
O6A C14A C13A 117.2(3) . .
C15A C14A C13A 119.4(4) . .
C16A C15A C14A 122.6(3) . .
O5A C16A C15A 124.1(3) . .
O5A C16A C11A 116.6(3) . .
C15A C16A C11A 119.3(3) . .
O5A C17A C18A 108.1(4) . .
C21A C18A C17A 111.7(5) . .
C21A C18A C19A 116.8(5) . .
C17A C18A C19A 111.5(5) . .
C20A C19A C18A 117.2(8) . .
C22A C21A C18A 117.6(8) . .
O6A C23A C24A 107.9(4) . .
C23A C24A C27A 110.3(6) . .
C23A C24A C25A 109.7(6) . .
C27A C24A C25A 111.7(6) . .
C26A C25A C24A 116.1(8) . .
C28A C27A C24A 113.4(10) . .
O1B C1B N1B 122.9(3) . .
O1B C1B C13A 119.2(3) . .
N1B C1B C13A 117.7(3) . .
O2B C2B N2B 120.7(4) . .
O2B C2B C11B 119.3(4) . .
N2B C2B C11B 120.0(3) . .
C8B C3B C4B 119.2(4) . .
C8B C3B N1B 123.9(3) . .
C4B C3B N1B 116.8(3) . .
O3B C4B C5B 124.3(4) . .
O3B C4B C3B 115.9(4) . .
C5B C4B C3B 119.8(4) . .
C4B C5B C6B 121.2(4) . .
O4B C6B C5B 125.2(4) . .
O4B C6B C7B 115.6(3) . .
C5B C6B C7B 119.1(4) . .
C8B C7B C6B 118.9(3) . .
C8B C7B N2B 124.7(3) . .
C6B C7B N2B 116.4(3) . .
C3B C8B C7B 121.8(4) . .
C12B C11B C16B 115.8(3) . .
C12B C11B C2B 115.4(3) . .
C16B C11B C2B 128.7(3) . .
C13B C12B C11B 125.4(3) . .
C12B C13B C14B 117.2(3) . .
C12B C13B C1C 115.5(3) . .
C14B C13B C1C 127.3(3) . .
O6B C14B C15B 123.3(4) . .
O6B C14B C13B 116.7(4) . .
C15B C14B C13B 119.9(3) . .
C16B C15B C14B 121.2(4) . .
O5B C16B C15B 123.2(3) . .
O5B C16B C11B 116.3(3) . .
C15B C16B C11B 120.5(3) . .
O5B C17B C18B 105.6(3) . .
C19B C18B C17B 113.0(4) . .
C19B C18B C21B 114.1(4) . .
C17B C18B C21B 108.8(4) . .
C18B C19B C20B 116.3(5) . .
C22B C21B C18B 114.0(4) . .
O6B C23B C24B 108.3(5) . .
C25B C24B C23B 111.5(7) . .
C25B C24B C27B 112.5(8) . .
C23B C24B C27B 107.3(7) . .
C26B C25B C24B 111.7(10) . .
C28B C27B C24B 120.5(11) . .
O1C C1C N1C 122.2(3) . .
O1C C1C C13B 118.9(3) . .
N1C C1C C13B 118.8(3) . .
O2C C2C N2C 122.4(3) . .
O2C C2C C11C 119.1(3) . .
N2C C2C C11C 118.4(3) . .
C4C C3C C8C 119.7(3) . .
C4C C3C N1C 118.8(3) . .
C8C C3C N1C 121.4(3) . .
C3C C4C O3C 115.9(3) . .
C3C C4C C5C 120.7(3) . .
O3C C4C C5C 123.4(3) . .
C6C C5C C4C 119.5(3) . .
O4C C6C C7C 116.1(3) . .
O4C C6C C5C 123.8(3) . .
C7C C6C C5C 120.1(3) . .
C6C C7C C8C 120.3(3) . .
C6C C7C N2C 117.5(3) . .
C8C C7C N2C 122.2(3) . .
C7C C8C C3C 119.7(3) . .
C12C C11C C16C 116.3(3) . .
C12C C11C C2C 116.5(3) . .
C16C C11C C2C 127.2(3) . .
C13C C12C C11C 125.5(3) . .
C12C C13C C14C 115.8(3) . .
C12C C13C C1A 116.6(3) . .
C14C C13C C1A 127.5(3) . .
O6C C14C C15C 122.4(3) . .
O6C C14C C13C 116.3(3) . .
C15C C14C C13C 121.3(3) . .
C14C C15C C16C 120.3(4) . .
O5C C16C C15C 122.3(3) . .
O5C C16C C11C 117.0(3) . .
C15C C16C C11C 120.7(3) . .
O5C C17C C18C 109.1(4) . .
C17C C18C C19C 112.0(6) . .
C17C C18C C21C 110.1(5) . .
C19C C18C C21C 112.7(7) . .
C18C C19C C20C 116.9(8) . .
C22C C21C C18C 115.3(8) . .
O6C C23C C24C 108.3(3) . .
C25C C24C C27C 121.3(5) . .
C25C C24C C23C 112.0(4) . .
C27C C24C C23C 112.8(4) . .
C26C C25C C24C 120.5(5) . .
C24C C27C C28C 113.4(6) . .
C5 N1 C3 120.3(3) . .
C5 N1 C6 120.1(3) . .
C3 N1 C6 119.4(3) . .
N3 N2 C8 110.2(4) . .
N2 N3 N4 106.7(4) . .
C9 N4 N3 109.8(4) . .
C9 N4 C10 130.0(4) . .
N3 N4 C10 120.2(4) . .
C1A N1A C3A 123.1(3) . .
C2A N2A C7A 125.0(3) . .
C1B N1B C3B 126.9(3) . .
C2B N2B C7B 127.0(3) . .
C1C N1C C3C 126.0(3) . .
C2C N2C C7C 126.2(3) . .
C4A O3A C9A 117.2(3) . .
C6A O4A C10A 116.5(3) . .
C16A O5A C17A 118.2(3) . .
C14A O6A C23A 117.9(3) . .
C4B O3B C9B 118.3(4) . .
C6B O4B C10B 118.0(3) . .
C16B O5B C17B 120.4(3) . .
C14B O6B C23B 120.9(4) . .
C4C O3C C9C 118.3(4) . .
C6C O4C C10C 117.4(3) . .
C16C O5C C17C 119.7(3) . .
C14C O6C C23C 119.3(3) . .
F6 P1 F1 78.0(6) . .
F6 P1 F5 84.9(10) . .
F1 P1 F5 86.8(9) . .
F6 P1 F4 98.1(8) . .
F1 P1 F4 176.1(9) . .
F5 P1 F4 92.3(9) . .
F6 P1 F2 88.1(7) . .
F1 P1 F2 95.6(7) . .
F5 P1 F2 172.1(12) . .
F4 P1 F2 84.8(8) . .
F6 P1 F3 169.3(7) . .
F1 P1 F3 98.0(7) . .
F5 P1 F3 84.9(10) . .
F4 P1 F3 85.7(8) . .
F2 P1 F3 102.2(8) . .
F9 P2 F9 179.997(1) . 3_665
F9 P2 F8 91.70(19) . .
F9 P2 F8 88.30(19) 3_665 .
F9 P2 F8 88.30(19) . 3_665
F9 P2 F8 91.70(19) 3_665 3_665
F8 P2 F8 179.999(1) . 3_665
F9 P2 F7 92.7(2) . 3_665
F9 P2 F7 87.3(2) 3_665 3_665
F8 P2 F7 90.6(2) . 3_665
F8 P2 F7 89.4(2) 3_665 3_665
F9 P2 F7 87.3(2) . .
F9 P2 F7 92.7(2) 3_665 .
F8 P2 F7 89.4(2) . .
F8 P2 F7 90.6(2) 3_665 .
F7 P2 F7 179.998(1) 3_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C4 1.385(5) .
C1 C2 1.391(5) .
C1 C1 1.478(7) 3_666
C2 C3 1.354(5) .
C3 N1 1.338(5) .
C4 C5 1.382(6) .
C5 N1 1.337(5) .
C6 N1 1.469(5) .
C6 C7 1.542(7) .
C7 C8 1.455(6) .
C8 N2 1.341(6) .
C8 C9 1.353(6) .
C9 N4 1.330(6) .
C10 N4 1.456(6) .
C10 C11 1.537(8) .
C11 C12 1.368(8) .
C11 C16 1.390(7) .
C12 C13 1.376(10) .
C13 C14 1.366(11) .
C13 C17 1.582(12) .
C14 C15 1.392(10) .
C15 C16 1.326(8) .
C15 C21 1.575(11) .
C17 C20 1.453(17) .
C17 C18' 1.457(15) .
C17 C20' 1.486(16) .
C17 C18 1.504(16) .
C17 C19 1.520(16) .
C17 C19' 1.528(17) .
C21 C22' 1.431(16) .
C21 C23 1.454(15) .
C21 C24 1.462(16) .
C21 C24' 1.468(16) .
C21 C23' 1.470(15) .
C21 C22 1.488(15) .
C1A O1A 1.232(5) .
C1A N1A 1.348(5) .
C1A C13C 1.490(5) .
C2A O2A 1.206(5) .
C2A N2A 1.327(5) .
C2A C11A 1.492(5) .
C3A C8A 1.372(5) .
C3A C4A 1.393(5) .
C3A N1A 1.421(5) .
C4A O3A 1.354(5) .
C4A C5A 1.389(5) .
C5A C6A 1.374(6) .
C6A O4A 1.385(4) .
C6A C7A 1.391(6) .
C7A C8A 1.396(5) .
C7A N2A 1.405(5) .
C9A O3A 1.436(5) .
C10A O4A 1.422(5) .
C11A C12A 1.379(5) .
C11A C16A 1.410(5) .
C12A C13A 1.367(5) .
C13A C14A 1.403(5) .
C13A C1B 1.504(5) .
C14A O6A 1.365(5) .
C14A C15A 1.385(5) .
C15A C16A 1.357(5) .
C16A O5A 1.342(5) .
C17A O5A 1.453(4) .
C17A C18A 1.497(6) .
C18A C21A 1.497(8) .
C18A C19A 1.520(9) .
C19A C20A 1.463(10) .
C21A C22A 1.442(11) .
C23A O6A 1.436(5) .
C23A C24A 1.510(8) .
C24A C27A 1.525(11) .
C24A C25A 1.552(10) .
C25A C26A 1.447(11) .
C27A C28A 1.509(12) .
C1B O1B 1.222(4) .
C1B N1B 1.339(5) .
C2B O2B 1.210(5) .
C2B N2B 1.345(5) .
C2B C11B 1.488(5) .
C3B C8B 1.368(5) .
C3B C4B 1.395(6) .
C3B N1B 1.410(5) .
C4B O3B 1.359(5) .
C4B C5B 1.373(6) .
C5B C6B 1.383(6) .
C6B O4B 1.356(5) .
C6B C7B 1.402(5) .
C7B C8B 1.386(5) .
C7B N2B 1.414(5) .
C9B O3B 1.385(6) .
C10B O4B 1.426(5) .
C11B C12B 1.387(5) .
C11B C16B 1.398(5) .
C12B C13B 1.364(5) .
C13B C14B 1.392(5) .
C13B C1C 1.499(5) .
C14B O6B 1.350(5) .
C14B C15B 1.382(6) .
C15B C16B 1.380(5) .
C16B O5B 1.356(4) .
C17B O5B 1.441(4) .
C17B C18B 1.529(6) .
C18B C19B 1.477(7) .
C18B C21B 1.536(6) .
C19B C20B 1.497(8) .
C21B C22B 1.503(7) .
C23B O6B 1.435(6) .
C23B C24B 1.541(10) .
C24B C25B 1.477(10) .
C24B C27B 1.698(12) .
C25B C26B 1.425(12) .
C27B C28B 1.458(13) .
C1C O1C 1.217(4) .
C1C N1C 1.348(5) .
C2C O2C 1.244(4) .
C2C N2C 1.340(5) .
C2C C11C 1.490(5) .
C3C C4C 1.364(5) .
C3C C8C 1.394(5) .
C3C N1C 1.423(5) .
C4C O3C 1.368(5) .
C4C C5C 1.385(6) .
C5C C6C 1.384(5) .
C6C O4C 1.362(5) .
C6C C7C 1.372(5) .
C7C C8C 1.379(5) .
C7C N2C 1.438(5) .
C9C O3C 1.426(5) .
C10C O4C 1.438(4) .
C11C C12C 1.380(5) .
C11C C16C 1.395(5) .
C12C C13C 1.376(5) .
C13C C14C 1.401(5) .
C14C O6C 1.366(4) .
C14C C15C 1.372(5) .
C15C C16C 1.387(5) .
C16C O5C 1.363(4) .
C17C O5C 1.433(5) .
C17C C18C 1.473(7) .
C18C C19C 1.476(10) .
C18C C21C 1.518(9) .
C19C C20C 1.519(13) .
C21C C22C 1.407(10) .
C23C O6C 1.420(5) .
C23C C24C 1.505(6) .
C24C C25C 1.483(8) .
C24C C27C 1.492(7) .
C25C C26C 1.475(8) .
C27C C28C 1.543(10) .
F2 P1 1.535(12) .
F5 P1 1.494(13) .
F1 P1 1.483(12) .
F3 P1 1.556(13) .
F4 P1 1.515(14) .
F6 P1 1.480(10) .
F7 P2 1.588(4) .
F8 P2 1.581(3) .
F9 P2 1.579(3) .
N2 N3 1.296(6) .
N3 N4 1.346(5) .
P2 F9 1.579(3) 3_665
P2 F8 1.581(3) 3_665
P2 F7 1.588(4) 3_665
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
C4 C1 C2 C3 -4.1(6) .
C1 C1 C2 C3 175.2(4) 3_666
C1 C2 C3 N1 2.1(6) .
C2 C1 C4 C5 1.9(6) .
C1 C1 C4 C5 -177.3(4) 3_666
C1 C4 C5 N1 2.3(6) .
N1 C6 C7 C8 57.8(5) .
C6 C7 C8 N2 84.8(6) .
C6 C7 C8 C9 -91.4(6) .
N2 C8 C9 N4 0.0(6) .
C7 C8 C9 N4 176.6(5) .
N4 C10 C11 C12 134.7(6) .
N4 C10 C11 C16 -56.2(7) .
C16 C11 C12 C13 5.7(12) .
C10 C11 C12 C13 175.1(8) .
C11 C12 C13 C14 -1.4(15) .
C11 C12 C13 C17 -179.1(9) .
C12 C13 C14 C15 -1.7(16) .
C17 C13 C14 C15 176.0(10) .
C13 C14 C15 C16 0.2(14) .
C13 C14 C15 C21 -176.9(9) .
C14 C15 C16 C11 4.3(11) .
C21 C15 C16 C11 -178.8(7) .
C12 C11 C16 C15 -7.3(10) .
C10 C11 C16 C15 -176.3(6) .
C14 C13 C17 C20 -105.2(17) .
C12 C13 C17 C20 72.4(17) .
C14 C13 C17 C18' 171.1(14) .
C12 C13 C17 C18' -11.3(19) .
C14 C13 C17 C20' -51(2) .
C12 C13 C17 C20' 126.2(16) .
C14 C13 C17 C18 128.5(15) .
C12 C13 C17 C18 -53.9(17) .
C14 C13 C17 C19 8(2) .
C12 C13 C17 C19 -174.6(16) .
C14 C13 C17 C19' 52.3(18) .
C12 C13 C17 C19' -130.1(16) .
C16 C15 C21 C22' -24.0(15) .
C14 C15 C21 C22' 152.9(13) .
C16 C15 C21 C23 -107.2(14) .
C14 C15 C21 C23 69.8(14) .
C16 C15 C21 C24 130.3(13) .
C14 C15 C21 C24 -52.8(15) .
C16 C15 C21 C24' 90.6(14) .
C14 C15 C21 C24' -92.5(14) .
C16 C15 C21 C23' -157.2(14) .
C14 C15 C21 C23' 19.7(17) .
C16 C15 C21 C22 9.1(14) .
C14 C15 C21 C22 -173.9(11) .
C8A C3A C4A O3A 177.4(4) .
N1A C3A C4A O3A -0.4(6) .
C8A C3A C4A C5A -3.0(7) .
N1A C3A C4A C5A 179.2(4) .
O3A C4A C5A C6A 177.9(4) .
C3A C4A C5A C6A -1.7(7) .
C4A C5A C6A O4A -179.2(4) .
C4A C5A C6A C7A 3.3(7) .
C5A C6A C7A C8A -0.2(7) .
O4A C6A C7A C8A -177.9(4) .
C5A C6A C7A N2A 179.6(4) .
O4A C6A C7A N2A 1.8(6) .
C4A C3A C8A C7A 6.3(7) .
N1A C3A C8A C7A -176.0(4) .
C6A C7A C8A C3A -4.6(7) .
N2A C7A C8A C3A 175.7(4) .
O2A C2A C11A C12A 2.1(7) .
N2A C2A C11A C12A -177.3(4) .
O2A C2A C11A C16A -171.9(5) .
N2A C2A C11A C16A 8.7(7) .
C16A C11A C12A C13A 4.4(7) .
C2A C11A C12A C13A -170.3(4) .
C11A C12A C13A C14A -2.6(6) .
C11A C12A C13A C1B 174.6(4) .
C12A C13A C14A O6A 179.1(3) .
C1B C13A C14A O6A 2.4(6) .
C12A C13A C14A C15A -0.7(6) .
C1B C13A C14A C15A -177.3(4) .
O6A C14A C15A C16A -177.8(4) .
C13A C14A C15A C16A 2.0(7) .
C14A C15A C16A O5A 178.7(4) .
C14A C15A C16A C11A -0.1(7) .
C12A C11A C16A O5A 178.2(4) .
C2A C11A C16A O5A -7.9(7) .
C12A C11A C16A C15A -2.9(6) .
C2A C11A C16A C15A 171.0(4) .
O5A C17A C18A C21A 162.7(5) .
O5A C17A C18A C19A -64.5(6) .
C21A C18A C19A C20A -60.3(9) .
C17A C18A C19A C20A 169.6(6) .
C17A C18A C21A C22A 55.4(10) .
C19A C18A C21A C22A -74.6(9) .
O6A C23A C24A C27A 67.0(7) .
O6A C23A C24A C25A -169.6(6) .
C23A C24A C25A C26A 68.7(11) .
C27A C24A C25A C26A -168.7(10) .
C23A C24A C27A C28A -170.5(8) .
C25A C24A C27A C28A 67.3(12) .
C12A C13A C1B O1B 16.6(6) .
C14A C13A C1B O1B -166.7(4) .
C12A C13A C1B N1B -159.0(4) .
C14A C13A C1B N1B 17.7(6) .
C8B C3B C4B O3B -179.2(4) .
N1B C3B C4B O3B -2.6(6) .
C8B C3B C4B C5B 0.9(7) .
N1B C3B C4B C5B 177.5(4) .
O3B C4B C5B C6B 178.5(4) .
C3B C4B C5B C6B -1.6(7) .
C4B C5B C6B O4B 179.1(4) .
C4B C5B C6B C7B 1.0(7) .
O4B C6B C7B C8B -178.0(4) .
C5B C6B C7B C8B 0.2(7) .
O4B C6B C7B N2B 4.5(6) .
C5B C6B C7B N2B -177.2(4) .
C4B C3B C8B C7B 0.3(6) .
N1B C3B C8B C7B -176.0(4) .
C6B C7B C8B C3B -0.9(6) .
N2B C7B C8B C3B 176.3(4) .
O2B C2B C11B C12B -2.1(6) .
N2B C2B C11B C12B 179.1(4) .
O2B C2B C11B C16B -179.2(5) .
N2B C2B C11B C16B 2.1(7) .
C16B C11B C12B C13B 2.9(6) .
C2B C11B C12B C13B -174.5(4) .
C11B C12B C13B C14B -1.0(6) .
C11B C12B C13B C1C 176.0(4) .
C12B C13B C14B O6B -177.5(4) .
C1C C13B C14B O6B 5.9(7) .
C12B C13B C14B C15B -0.5(6) .
C1C C13B C14B C15B -177.1(4) .
O6B C14B C15B C16B 176.8(4) .
C13B C14B C15B C16B 0.0(7) .
C14B C15B C16B O5B -179.2(4) .
C14B C15B C16B C11B 2.0(7) .
C12B C11B C16B O5B 177.9(4) .
C2B C11B C16B O5B -5.1(6) .
C12B C11B C16B C15B -3.3(6) .
C2B C11B C16B C15B 173.7(4) .
O5B C17B C18B C19B -63.1(5) .
O5B C17B C18B C21B 169.0(4) .
C17B C18B C19B C20B -70.4(6) .
C21B C18B C19B C20B 54.5(6) .
C19B C18B C21B C22B 60.3(6) .
C17B C18B C21B C22B -172.5(4) .
O6B C23B C24B C25B -163.9(8) .
O6B C23B C24B C27B 72.6(9) .
C23B C24B C25B C26B 69.3(12) .
C27B C24B C25B C26B -170.0(10) .
C25B C24B C27B C28B 62.2(15) .
C23B C24B C27B C28B -174.7(11) .
C12B C13B C1C O1C 18.0(6) .
C14B C13B C1C O1C -165.3(4) .
C12B C13B C1C N1C -157.9(4) .
C14B C13B C1C N1C 18.8(6) .
C8C C3C C4C O3C 180.0(4) .
N1C C3C C4C O3C -3.0(6) .
C8C C3C C4C C5C -0.9(6) .
N1C C3C C4C C5C 176.2(4) .
C3C C4C C5C C6C -0.6(7) .
O3C C4C C5C C6C 178.5(4) .
C4C C5C C6C O4C 179.9(4) .
C4C C5C C6C C7C 0.6(6) .
O4C C6C C7C C8C -178.4(4) .
C5C C6C C7C C8C 1.0(6) .
O4C C6C C7C N2C 0.2(6) .
C5C C6C C7C N2C 179.5(4) .
C6C C7C C8C C3C -2.5(6) .
N2C C7C C8C C3C 179.0(4) .
C4C C3C C8C C7C 2.4(6) .
N1C C3C C8C C7C -174.6(4) .
O2C C2C C11C C12C 14.4(6) .
N2C C2C C11C C12C -162.7(4) .
O2C C2C C11C C16C -168.5(4) .
N2C C2C C11C C16C 14.3(6) .
C16C C11C C12C C13C -1.7(6) .
C2C C11C C12C C13C 175.7(4) .
C11C C12C C13C C14C -0.9(6) .
C11C C12C C13C C1A -178.1(4) .
O1A C1A C13C C12C -11.1(6) .
N1A C1A C13C C12C 168.6(4) .
O1A C1A C13C C14C 172.0(4) .
N1A C1A C13C C14C -8.3(7) .
C12C C13C C14C O6C -179.4(4) .
C1A C13C C14C O6C -2.5(6) .
C12C C13C C14C C15C 2.4(6) .
C1A C13C C14C C15C 179.3(4) .
O6C C14C C15C C16C -179.3(4) .
C13C C14C C15C C16C -1.2(7) .
C14C C15C C16C O5C 177.6(4) .
C14C C15C C16C C11C -1.5(6) .
C12C C11C C16C O5C -176.3(4) .
C2C C11C C16C O5C 6.6(6) .
C12C C11C C16C C15C 2.9(6) .
C2C C11C C16C C15C -174.2(4) .
O5C C17C C18C C19C 59.0(7) .
O5C C17C C18C C21C -174.8(6) .
C17C C18C C19C C20C 61.5(9) .
C21C C18C C19C C20C -63.4(9) .
C17C C18C C21C C22C 167.5(8) .
C19C C18C C21C C22C -66.6(11) .
O6C C23C C24C C25C 67.5(6) .
O6C C23C C24C C27C -151.5(5) .
C27C C24C C25C C26C 45.9(9) .
C23C C24C C25C C26C -176.8(5) .
C25C C24C C27C C28C -153.9(6) .
C23C C24C C27C C28C 69.1(7) .
C4 C5 N1 C3 -4.5(6) .
C4 C5 N1 C6 170.1(4) .
C2 C3 N1 C5 2.3(6) .
C2 C3 N1 C6 -172.4(4) .
C7 C6 N1 C5 -95.7(5) .
C7 C6 N1 C3 79.0(5) .
C9 C8 N2 N3 -0.4(7) .
C7 C8 N2 N3 -177.3(5) .
C8 N2 N3 N4 0.5(7) .
C8 C9 N4 N3 0.3(6) .
C8 C9 N4 C10 -179.1(5) .
N2 N3 N4 C9 -0.5(7) .
N2 N3 N4 C10 179.0(5) .
C11 C10 N4 C9 -84.8(7) .
C11 C10 N4 N3 95.8(6) .
O1A C1A N1A C3A 1.9(7) .
C13C C1A N1A C3A -177.9(4) .
C8A C3A N1A C1A 44.7(7) .
C4A C3A N1A C1A -137.5(4) .
O2A C2A N2A C7A 9.9(8) .
C11A C2A N2A C7A -170.7(4) .
C6A C7A N2A C2A 155.2(4) .
C8A C7A N2A C2A -25.1(7) .
O1B C1B N1B C3B -10.2(7) .
C13A C1B N1B C3B 165.2(4) .
C8B C3B N1B C1B 3.1(7) .
C4B C3B N1B C1B -173.3(4) .
O2B C2B N2B C7B 7.7(7) .
C11B C2B N2B C7B -173.6(4) .
C8B C7B N2B C2B -3.7(7) .
C6B C7B N2B C2B 173.6(4) .
O1C C1C N1C C3C -11.7(6) .
C13B C1C N1C C3C 164.1(3) .
C4C C3C N1C C1C 155.1(4) .
C8C C3C N1C C1C -27.9(6) .
O2C C2C N2C C7C 3.9(6) .
C11C C2C N2C C7C -179.0(4) .
C6C C7C N2C C2C 149.7(4) .
C8C C7C N2C C2C -31.7(6) .
C5A C4A O3A C9A 0.2(7) .
C3A C4A O3A C9A 179.7(4) .
C5A C6A O4A C10A -0.2(7) .
C7A C6A O4A C10A 177.4(4) .
C15A C16A O5A C17A -2.9(6) .
C11A C16A O5A C17A 175.9(4) .
C18A C17A O5A C16A 173.3(4) .
C15A C14A O6A C23A -0.7(6) .
C13A C14A O6A C23A 179.5(4) .
C24A C23A O6A C14A -179.1(4) .
C5B C4B O3B C9B -15.4(8) .
C3B C4B O3B C9B 164.7(6) .
C5B C6B O4B C10B -2.2(7) .
C7B C6B O4B C10B 176.0(5) .
C15B C16B O5B C17B 4.1(6) .
C11B C16B O5B C17B -177.1(4) .
C18B C17B O5B C16B 167.8(4) .
C15B C14B O6B C23B -3.9(8) .
C13B C14B O6B C23B 173.0(5) .
C24B C23B O6B C14B -165.3(6) .
C3C C4C O3C C9C 179.8(5) .
C5C C4C O3C C9C 0.7(8) .
C7C C6C O4C C10C -179.0(4) .
C5C C6C O4C C10C 1.6(6) .
C15C C16C O5C C17C -8.2(6) .
C11C C16C O5C C17C 171.0(4) .
C18C C17C O5C C16C -158.3(4) .
C15C C14C O6C C23C 8.9(6) .
C13C C14C O6C C23C -169.3(4) .
C24C C23C O6C C14C 172.8(4) .
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 0.000 0.500 0.500 1307.8 42.3
2 0.500 0.000 1.000 1307.8 42.4
3 0.185 0.752 0.907 11.1 0.3
4 0.315 0.252 0.593 11.1 0.4
5 0.685 0.748 0.407 11.2 0.3
6 0.815 0.248 0.093 11.2 0.4
