#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:10:37 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180291 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/05/7150561.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_7150561
loop_
_publ_author_name
'Liu, Ming'
'Li, Shijun'
'Zhang, Mingming'
'Zhou, Qizhong'
'Wang, Feng'
'Hu, Menglong'
'Fronczek, Frank R.'
'Li, Ning'
'Huang, Feihe'
_publ_section_title
;
 Three-dimensional bis(m-phenylene)-32-crown-10-based cryptand/paraquat
 catenanes
;
_journal_issue                   7
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_page_first              1288
_journal_page_last               1291
_journal_paper_doi               10.1039/B815929G
_journal_volume                  7
_journal_year                    2009
_chemical_formula_moiety
'C36 H54 O15, 0.5(C48 H40 N4), 2(F6 P), 5(C2 H3 N), 5(H2 O)'
_chemical_formula_sum            'C70 H99 F12 N7 O20 P2'
_chemical_formula_weight         1648.50
_chemical_melting_point          537(2)
_chemical_name_common
;Bis(m-phenylene)-32-crown-10-Based Cryptand/Paraquat
(3)Catenane
;
_chemical_name_systematic
;
Bis(m-phenylene)-32-crown-10-Based Cryptand/Paraquat [3]Catenane
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.64(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.196(4)
_cell_length_b                   14.757(3)
_cell_length_c                   28.726(6)
_cell_measurement_reflns_used    77143
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_cell_volume                     8552(3)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            62628
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count image
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.145
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             3464
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.17
_platon_squeeze_details
;
The PLATON/SQUEEZE was used to remove the contributions of disordered
water molecules, leaving two large voids at the coordinates of
(1.000, -0.069, 0.250) and (1.000, -0.026, 0.750) with the same
volumes of 617 Å³. 80 electrons were effectively removed in each
void, which corresponds with 16 water molecules in the unit cell, or
4 per asymmetric unit. After L.S.-convergence, a proper final FCF file
was produced by running PLATON/CALC FCF.
;
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     969
_refine_ls_number_reflns         15437
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0537
_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)+(0.0832P)²+3.5173P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1413
_refine_ls_wR_factor_ref         0.1528
_reflns_number_gt                11651
_reflns_number_total             15437
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B815929G.txt
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7150561
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C11 C 0.09473(11) 0.33759(18) 0.43981(9) 0.0306(6) Uani 1 1 d . . .
C12 C 0.09545(11) 0.36303(17) 0.48635(9) 0.0287(5) Uani 1 1 d . . .
H12 H 0.1015 0.3201 0.5099 0.034 Uiso 1 1 calc R . .
C13 C 0.08693(11) 0.45410(17) 0.49708(8) 0.0275(5) Uani 1 1 d . . .
C14 C 0.07827(11) 0.51873(18) 0.46252(8) 0.0293(5) Uani 1 1 d . . .
H14 H 0.0721 0.5794 0.4700 0.035 Uiso 1 1 calc R . .
C15 C 0.07907(11) 0.49073(18) 0.41618(9) 0.0306(6) Uani 1 1 d . . .
C16 C 0.08728(11) 0.40116(18) 0.40453(9) 0.0313(6) Uani 1 1 d . . .
H16 H 0.0878 0.3836 0.3735 0.038 Uiso 1 1 calc R . .
C21 C 0.42114(10) 0.37617(15) 0.40281(8) 0.0206(5) Uani 1 1 d . . .
C22 C 0.41400(10) 0.39964(16) 0.44899(8) 0.0217(5) Uani 1 1 d . . .
H22 H 0.4123 0.3551 0.4718 0.026 Uiso 1 1 calc R . .
C23 C 0.40941(10) 0.49065(16) 0.46082(7) 0.0208(5) Uani 1 1 d . . .
C24 C 0.41208(11) 0.55730(16) 0.42725(8) 0.0238(5) Uani 1 1 d . . .
H24 H 0.4086 0.6181 0.4353 0.029 Uiso 1 1 calc R . .
C25 C 0.42000(11) 0.53218(16) 0.38114(8) 0.0236(5) Uani 1 1 d . . .
C26 C 0.42344(10) 0.44198(15) 0.36807(7) 0.0217(5) Uani 1 1 d . . .
H26 H 0.4272 0.4258 0.3370 0.026 Uiso 1 1 calc R . .
O11 O 0.10126(9) 0.25003(12) 0.42502(6) 0.0362(4) Uani 1 1 d . . .
C31 C 0.10701(12) 0.18119(18) 0.45968(9) 0.0334(6) Uani 1 1 d . . .
H31A H 0.0711 0.1864 0.4808 0.040 Uiso 1 1 calc R . .
H31B H 0.1486 0.1877 0.4776 0.040 Uiso 1 1 calc R . .
C32 C 0.10427(12) 0.09078(18) 0.43604(10) 0.0361(6) Uani 1 1 d . . .
H32A H 0.1055 0.0430 0.4592 0.043 Uiso 1 1 calc R . .
H32B H 0.0631 0.0853 0.4174 0.043 Uiso 1 1 calc R . .
O12 O 0.15930(8) 0.08145(11) 0.40677(6) 0.0358(4) Uani 1 1 d . . .
C33 C 0.16394(14) -0.00879(18) 0.38992(11) 0.0410(7) Uani 1 1 d . . .
H33A H 0.1203 -0.0303 0.3797 0.049 Uiso 1 1 calc R . .
H33B H 0.1809 -0.0481 0.4148 0.049 Uiso 1 1 calc R . .
C34 C 0.20910(13) -0.01211(18) 0.35008(9) 0.0358(6) Uani 1 1 d . . .
H34A H 0.2089 -0.0727 0.3370 0.043 Uiso 1 1 calc R . .
H34B H 0.1934 0.0296 0.3259 0.043 Uiso 1 1 calc R . .
O13 O 0.27463(8) 0.01167(11) 0.36555(5) 0.0283(4) Uani 1 1 d . . .
C35 C 0.31989(13) -0.00673(17) 0.33067(9) 0.0344(6) Uani 1 1 d . . .
H35A H 0.3050 0.0225 0.3018 0.041 Uiso 1 1 calc R . .
H35B H 0.3216 -0.0715 0.3252 0.041 Uiso 1 1 calc R . .
C36 C 0.38728(13) 0.02681(16) 0.34510(10) 0.0350(6) Uani 1 1 d . . .
H36A H 0.4008 0.0020 0.3753 0.042 Uiso 1 1 calc R . .
H36B H 0.4189 0.0072 0.3228 0.042 Uiso 1 1 calc R . .
O14 O 0.38633(8) 0.12292(10) 0.34738(5) 0.0270(4) Uani 1 1 d . . .
C37 C 0.45087(11) 0.16082(16) 0.34540(8) 0.0271(5) Uani 1 1 d . . .
H37A H 0.4707 0.1431 0.3167 0.033 Uiso 1 1 calc R . .
H37B H 0.4789 0.1390 0.3714 0.033 Uiso 1 1 calc R . .
C38 C 0.44487(12) 0.26123(16) 0.34762(8) 0.0256(5) Uani 1 1 d . . .
H38A H 0.4867 0.2893 0.3405 0.031 Uiso 1 1 calc R . .
H38B H 0.4111 0.2820 0.3250 0.031 Uiso 1 1 calc R . .
O15 O 0.42714(8) 0.28586(10) 0.39386(5) 0.0239(3) Uani 1 1 d . . .
O31 O 0.08692(8) 0.47291(11) 0.54372(6) 0.0298(4) Uani 1 1 d . . .
C41 C 0.08214(12) 0.56584(17) 0.55690(8) 0.0295(5) Uani 1 1 d . . .
H41A H 0.0412 0.5918 0.5439 0.035 Uiso 1 1 calc R . .
H41B H 0.1190 0.5999 0.5452 0.035 Uiso 1 1 calc R . .
C42 C 0.08347(12) 0.57031(18) 0.60884(9) 0.0322(6) Uani 1 1 d . . .
H42A H 0.0762 0.6322 0.6188 0.039 Uiso 1 1 calc R . .
H42B H 0.0486 0.5326 0.6205 0.039 Uiso 1 1 calc R . .
O32 O 0.14641(8) 0.53930(12) 0.62669(6) 0.0322(4) Uani 1 1 d . . .
C43 C 0.15502(12) 0.5496(2) 0.67583(8) 0.0369(6) Uani 1 1 d . . .
H43A H 0.1203 0.5175 0.6913 0.044 Uiso 1 1 calc R . .
H43B H 0.1529 0.6131 0.6842 0.044 Uiso 1 1 calc R . .
C44 C 0.22136(12) 0.5113(2) 0.69032(8) 0.0348(6) Uani 1 1 d . . .
H44A H 0.2279 0.5141 0.7239 0.042 Uiso 1 1 calc R . .
H44B H 0.2238 0.4483 0.6809 0.042 Uiso 1 1 calc R . .
O33 O 0.27108(8) 0.56194(12) 0.66909(5) 0.0290(4) Uani 1 1 d . . .
C45 C 0.33491(11) 0.52148(19) 0.67555(8) 0.0317(6) Uani 1 1 d . . .
H45A H 0.3333 0.4591 0.6649 0.038 Uiso 1 1 calc R . .
H45B H 0.3486 0.5218 0.7084 0.038 Uiso 1 1 calc R . .
C46 C 0.38356(12) 0.57383(19) 0.64843(8) 0.0321(6) Uani 1 1 d . . .
H46A H 0.3830 0.6370 0.6577 0.039 Uiso 1 1 calc R . .
H46B H 0.4279 0.5504 0.6550 0.039 Uiso 1 1 calc R . .
O34 O 0.36674(7) 0.56624(12) 0.59979(5) 0.0278(4) Uani 1 1 d . . .
C47 C 0.41857(12) 0.60294(18) 0.57343(8) 0.0298(5) Uani 1 1 d . . .
H47A H 0.4590 0.5689 0.5802 0.036 Uiso 1 1 calc R . .
H47B H 0.4266 0.6652 0.5829 0.036 Uiso 1 1 calc R . .
C48 C 0.40219(12) 0.60018(16) 0.52225(8) 0.0273(5) Uani 1 1 d . . .
H48A H 0.3589 0.6269 0.5155 0.033 Uiso 1 1 calc R . .
H48B H 0.4347 0.6345 0.5058 0.033 Uiso 1 1 calc R . .
O35 O 0.40226(8) 0.50726(11) 0.50718(5) 0.0250(4) Uani 1 1 d . . .
O51 O 0.07073(8) 0.54837(12) 0.37914(6) 0.0357(4) Uani 1 1 d . . .
C51 C 0.05779(13) 0.64147(19) 0.38884(10) 0.0401(6) Uani 1 1 d . . .
H51A H 0.0935 0.6667 0.4085 0.048 Uiso 1 1 calc R . .
H51B H 0.0168 0.6472 0.4050 0.048 Uiso 1 1 calc R . .
C52 C 0.05228(15) 0.6911(2) 0.34303(10) 0.0493(8) Uani 1 1 d . . .
H52A H 0.0183 0.6630 0.3228 0.059 Uiso 1 1 calc R . .
H52B H 0.0396 0.7535 0.3482 0.059 Uiso 1 1 calc R . .
O52 O 0.11367(9) 0.68835(14) 0.32158(7) 0.0459(5) Uani 1 1 d . . .
C53 C 0.11081(15) 0.7349(2) 0.27745(10) 0.0530(8) Uani 1 1 d . . .
H53A H 0.1025 0.7989 0.2822 0.064 Uiso 1 1 calc R . .
H53B H 0.0750 0.7106 0.2575 0.064 Uiso 1 1 calc R . .
C54 C 0.17623(15) 0.7223(2) 0.25462(10) 0.0461(7) Uani 1 1 d . . .
H54A H 0.1878 0.6585 0.2541 0.055 Uiso 1 1 calc R . .
H54B H 0.1728 0.7440 0.2227 0.055 Uiso 1 1 calc R . .
O53 O 0.22490(10) 0.77101(13) 0.28010(6) 0.0405(4) Uani 1 1 d . . .
C55 C 0.28548(14) 0.77852(19) 0.25576(9) 0.0399(6) Uani 1 1 d . . .
H55A H 0.3171 0.8132 0.2750 0.048 Uiso 1 1 calc R . .
H55B H 0.2763 0.8126 0.2273 0.048 Uiso 1 1 calc R . .
C56 C 0.31687(14) 0.69134(18) 0.24344(9) 0.0370(6) Uani 1 1 d . . .
H56A H 0.2910 0.6622 0.2184 0.044 Uiso 1 1 calc R . .
H56B H 0.3611 0.7022 0.2329 0.044 Uiso 1 1 calc R . .
O54 O 0.31999(9) 0.63574(12) 0.28255(6) 0.0362(4) Uani 1 1 d . . .
C57 C 0.36630(13) 0.56087(17) 0.27955(9) 0.0355(6) Uani 1 1 d . . .
H57A H 0.3721 0.5463 0.2471 0.043 Uiso 1 1 calc R . .
H57B H 0.3484 0.5079 0.2945 0.043 Uiso 1 1 calc R . .
C58 C 0.43100(14) 0.58390(18) 0.30219(8) 0.0346(6) Uani 1 1 d . . .
H58A H 0.4614 0.5339 0.2985 0.041 Uiso 1 1 calc R . .
H58B H 0.4490 0.6366 0.2870 0.041 Uiso 1 1 calc R . .
O55 O 0.42582(9) 0.60270(11) 0.35094(5) 0.0318(4) Uani 1 1 d . . .
C60 C 0.69099(11) 0.91174(15) 0.52318(8) 0.0240(5) Uani 1 1 d . . .
H60A H 0.7191 0.9362 0.4998 0.029 Uiso 1 1 calc R . .
H60B H 0.6935 0.9516 0.5501 0.029 Uiso 1 1 calc R . .
C61 C 0.48989(11) 0.87505(14) 0.46845(7) 0.0207(5) Uani 1 1 d . . .
C62 C 0.53890(11) 0.90638(15) 0.43967(8) 0.0253(5) Uani 1 1 d . . .
H62 H 0.5283 0.9175 0.4083 0.030 Uiso 1 1 calc R . .
C63 C 0.60361(11) 0.92126(15) 0.45721(8) 0.0246(5) Uani 1 1 d . . .
H63 H 0.6356 0.9417 0.4375 0.030 Uiso 1 1 calc R . .
C64 C 0.62045(11) 0.90574(15) 0.50393(7) 0.0215(5) Uani 1 1 d . . .
C65 C 0.57097(11) 0.87820(16) 0.53288(8) 0.0244(5) Uani 1 1 d . . .
H65 H 0.5811 0.8697 0.5645 0.029 Uiso 1 1 calc R . .
C66 C 0.50692(11) 0.86318(15) 0.51553(8) 0.0241(5) Uani 1 1 d . . .
H66 H 0.4747 0.8448 0.5356 0.029 Uiso 1 1 calc R . .
C71 C 0.42328(11) 0.84834(14) 0.44938(7) 0.0201(5) Uani 1 1 d . . .
C72 C 0.41601(11) 0.81053(15) 0.40474(8) 0.0230(5) Uani 1 1 d . . .
H72 H 0.4525 0.8075 0.3862 0.028 Uiso 1 1 calc R . .
C73 C 0.35540(11) 0.77750(15) 0.38762(8) 0.0234(5) Uani 1 1 d . . .
H73 H 0.3519 0.7522 0.3580 0.028 Uiso 1 1 calc R . .
C74 C 0.30000(11) 0.78171(15) 0.41420(8) 0.0222(5) Uani 1 1 d . . .
C75 C 0.30592(11) 0.82222(15) 0.45830(8) 0.0249(5) Uani 1 1 d . . .
H75 H 0.2689 0.8274 0.4762 0.030 Uiso 1 1 calc R . .
C76 C 0.36663(11) 0.85451(15) 0.47540(8) 0.0240(5) Uani 1 1 d . . .
H76 H 0.3698 0.8809 0.5048 0.029 Uiso 1 1 calc R . .
C80 C 0.23622(11) 0.73831(15) 0.39663(8) 0.0240(5) Uani 1 1 d . . .
H80A H 0.1992 0.7657 0.4118 0.029 Uiso 1 1 calc R . .
H80B H 0.2300 0.7482 0.3633 0.029 Uiso 1 1 calc R . .
C81 C 0.24839(10) 0.45599(15) 0.42732(7) 0.0188(4) Uani 1 1 d . . .
C82 C 0.24085(10) 0.52059(15) 0.46231(8) 0.0215(5) Uani 1 1 d . . .
H82 H 0.2391 0.5025 0.4932 0.026 Uiso 1 1 calc R . .
C83 C 0.23605(10) 0.61058(16) 0.45084(8) 0.0227(5) Uani 1 1 d . . .
H83 H 0.2313 0.6531 0.4744 0.027 Uiso 1 1 calc R . .
N84 N 0.23799(9) 0.63887(12) 0.40652(6) 0.0208(4) Uani 1 1 d . . .
C85 C 0.24398(11) 0.57812(15) 0.37196(8) 0.0230(5) Uani 1 1 d . . .
H85 H 0.2446 0.5979 0.3412 0.028 Uiso 1 1 calc R . .
C86 C 0.24918(11) 0.48726(15) 0.38170(8) 0.0234(5) Uani 1 1 d . . .
H86 H 0.2533 0.4461 0.3575 0.028 Uiso 1 1 calc R . .
C91 C 0.74251(10) 0.64118(15) 0.56027(7) 0.0192(5) Uani 1 1 d . . .
C92 C 0.73660(10) 0.66909(15) 0.51363(7) 0.0215(5) Uani 1 1 d . . .
H92 H 0.7424 0.6274 0.4899 0.026 Uiso 1 1 calc R . .
C93 C 0.72238(10) 0.75711(15) 0.50289(8) 0.0220(5) Uani 1 1 d . . .
H93 H 0.7185 0.7749 0.4718 0.026 Uiso 1 1 calc R . .
N94 N 0.71379(9) 0.81889(12) 0.53693(6) 0.0214(4) Uani 1 1 d . . .
C95 C 0.72179(10) 0.79542(15) 0.58183(8) 0.0221(5) Uani 1 1 d . . .
H95 H 0.7174 0.8390 0.6049 0.027 Uiso 1 1 calc R . .
C96 C 0.73635(10) 0.70753(15) 0.59408(8) 0.0220(5) Uani 1 1 d . . .
H96 H 0.7422 0.6922 0.6254 0.026 Uiso 1 1 calc R . .
P1 P 0.48678(3) 0.35199(4) 0.22239(2) 0.02935(16) Uani 1 1 d . . .
F11 F 0.47354(8) 0.43897(14) 0.19194(7) 0.0659(6) Uani 1 1 d . . .
F12 F 0.52199(9) 0.41084(15) 0.26180(7) 0.0706(6) Uani 1 1 d . . .
F13 F 0.41749(8) 0.36782(11) 0.24634(5) 0.0417(4) Uani 1 1 d . . .
F14 F 0.49910(13) 0.26439(14) 0.25269(8) 0.0929(9) Uani 1 1 d . . .
F15 F 0.45166(11) 0.29281(18) 0.18317(8) 0.0951(9) Uani 1 1 d . . .
F16 F 0.55631(7) 0.33691(11) 0.19928(5) 0.0394(4) Uani 1 1 d . . .
P2 P 0.08799(3) 0.82049(5) 0.49617(3) 0.03946(19) Uani 1 1 d . . .
F21 F 0.03485(8) 0.89984(11) 0.49748(6) 0.0497(4) Uani 1 1 d . . .
F22 F 0.14645(8) 0.89101(12) 0.50601(6) 0.0513(4) Uani 1 1 d . . .
F23 F 0.08236(9) 0.80353(13) 0.55035(6) 0.0611(5) Uani 1 1 d . . .
F24 F 0.14193(8) 0.74087(11) 0.49413(6) 0.0533(5) Uani 1 1 d . . .
F25 F 0.03043(8) 0.74849(11) 0.48562(7) 0.0558(5) Uani 1 1 d . . .
F26 F 0.09362(8) 0.83513(11) 0.44140(6) 0.0491(4) Uani 1 1 d . . .
N1 N 0.73733(14) 0.65300(19) 0.71049(8) 0.0529(7) Uani 1 1 d . . .
C1 C 0.71951(14) 0.7101(2) 0.73303(9) 0.0402(7) Uani 1 1 d . . .
C2 C 0.69563(17) 0.7839(2) 0.76110(11) 0.0510(8) Uani 1 1 d . . .
H2A H 0.7310 0.8261 0.7677 0.077 Uiso 1 1 calc R . .
H2B H 0.6803 0.7602 0.7898 0.077 Uiso 1 1 calc R . .
H2C H 0.6598 0.8142 0.7444 0.077 Uiso 1 1 calc R . .
N2 N 0.80750(14) 0.90242(19) 0.43992(9) 0.0558(7) Uani 1 1 d . . .
C3 C 0.85560(16) 0.9328(2) 0.42780(10) 0.0473(7) Uani 1 1 d . . .
C4 C 0.91757(16) 0.9701(3) 0.41150(12) 0.0622(9) Uani 1 1 d . . .
H4A H 0.9537 0.9519 0.4323 0.093 Uiso 1 1 calc R . .
H4B H 0.9149 1.0350 0.4108 0.093 Uiso 1 1 calc R . .
H4C H 0.9248 0.9478 0.3807 0.093 Uiso 1 1 calc R . .
N3 N 0.31414(13) 0.22752(18) 0.11553(8) 0.0473(6) Uani 1 1 d . . .
C5 C 0.36417(14) 0.19993(18) 0.10473(9) 0.0345(6) Uani 1 1 d . . .
C6 C 0.42624(14) 0.16467(19) 0.09019(10) 0.0425(7) Uani 1 1 d . . .
H6A H 0.4190 0.1071 0.0753 0.064 Uiso 1 1 calc R . .
H6B H 0.4561 0.1573 0.1169 0.064 Uiso 1 1 calc R . .
H6C H 0.4451 0.2061 0.0687 0.064 Uiso 1 1 calc R . .
N4 N 0.6452(2) 0.1725(3) 0.39708(12) 0.0838(10) Uani 1 1 d . . .
C7 C 0.6970(2) 0.2041(2) 0.39751(11) 0.0610(9) Uani 1 1 d . . .
C8 C 0.76255(19) 0.2463(3) 0.39757(13) 0.0688(10) Uani 1 1 d . . .
H8A H 0.7587 0.3060 0.3844 0.103 Uiso 1 1 calc R . .
H8B H 0.7913 0.2103 0.3793 0.103 Uiso 1 1 calc R . .
H8C H 0.7807 0.2504 0.4290 0.103 Uiso 1 1 calc R . .
N5 N 0.19721(18) 0.5518(3) 0.16941(12) 0.0843(11) Uani 1 1 d . . .
C9 C 0.24196(19) 0.5036(3) 0.16629(11) 0.0566(9) Uani 1 1 d . . .
C10 C 0.29869(19) 0.4461(3) 0.16198(12) 0.0647(10) Uani 1 1 d . . .
H10A H 0.2876 0.3973 0.1409 0.097 Uiso 1 1 calc R . .
H10B H 0.3119 0.4219 0.1920 0.097 Uiso 1 1 calc R . .
H10C H 0.3345 0.4807 0.1501 0.097 Uiso 1 1 calc R . .
O1W O 0.24699(8) 0.48085(12) 0.56838(5) 0.0324(4) Uani 1 1 d . . .
H1A H 0.2847 0.5131 0.5800 0.080 Uiso 1 1 d R . .
H1B H 0.2163 0.5025 0.5882 0.080 Uiso 1 1 d R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
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
_geom_angle_publ_flag
O11 C11 C16 114.9(2) . . ?
O11 C11 C12 123.9(2) . . ?
C16 C11 C12 121.2(2) . . ?
C11 C12 C13 118.6(2) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
O31 C13 C14 123.9(2) . . ?
O31 C13 C12 114.7(2) . . ?
C14 C13 C12 121.4(2) . . ?
C13 C14 C15 118.3(2) . . ?
C13 C14 H14 120.8 . . ?
C15 C14 H14 120.8 . . ?
O51 C15 C16 114.9(2) . . ?
O51 C15 C14 123.5(2) . . ?
C16 C15 C14 121.6(2) . . ?
C15 C16 C11 118.9(2) . . ?
C15 C16 H16 120.5 . . ?
C11 C16 H16 120.5 . . ?
O15 C21 C22 116.05(19) . . ?
O15 C21 C26 122.63(19) . . ?
C22 C21 C26 121.3(2) . . ?
C21 C22 C23 119.1(2) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
O35 C23 C24 124.2(2) . . ?
O35 C23 C22 114.98(19) . . ?
C24 C23 C22 120.9(2) . . ?
C23 C24 C25 119.0(2) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
O55 C25 C26 123.6(2) . . ?
O55 C25 C24 114.8(2) . . ?
C26 C25 C24 121.5(2) . . ?
C25 C26 C21 118.1(2) . . ?
C25 C26 H26 120.9 . . ?
C21 C26 H26 120.9 . . ?
C11 O11 C31 117.55(19) . . ?
O11 C31 C32 108.6(2) . . ?
O11 C31 H31A 110.0 . . ?
C32 C31 H31A 110.0 . . ?
O11 C31 H31B 110.0 . . ?
C32 C31 H31B 110.0 . . ?
H31A C31 H31B 108.4 . . ?
O12 C32 C31 109.8(2) . . ?
O12 C32 H32A 109.7 . . ?
C31 C32 H32A 109.7 . . ?
O12 C32 H32B 109.7 . . ?
C31 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
C33 O12 C32 110.82(19) . . ?
O12 C33 C34 110.1(2) . . ?
O12 C33 H33A 109.6 . . ?
C34 C33 H33A 109.6 . . ?
O12 C33 H33B 109.6 . . ?
C34 C33 H33B 109.6 . . ?
H33A C33 H33B 108.2 . . ?
O13 C34 C33 110.2(2) . . ?
O13 C34 H34A 109.6 . . ?
C33 C34 H34A 109.6 . . ?
O13 C34 H34B 109.6 . . ?
C33 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
C35 O13 C34 110.77(18) . . ?
O13 C35 C36 110.6(2) . . ?
O13 C35 H35A 109.5 . . ?
C36 C35 H35A 109.5 . . ?
O13 C35 H35B 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
O14 C36 C35 109.3(2) . . ?
O14 C36 H36A 109.8 . . ?
C35 C36 H36A 109.8 . . ?
O14 C36 H36B 109.8 . . ?
C35 C36 H36B 109.8 . . ?
H36A C36 H36B 108.3 . . ?
C36 O14 C37 112.13(18) . . ?
O14 C37 C38 108.26(19) . . ?
O14 C37 H37A 110.0 . . ?
C38 C37 H37A 110.0 . . ?
O14 C37 H37B 110.0 . . ?
C38 C37 H37B 110.0 . . ?
H37A C37 H37B 108.4 . . ?
O15 C38 C37 108.38(18) . . ?
O15 C38 H38A 110.0 . . ?
C37 C38 H38A 110.0 . . ?
O15 C38 H38B 110.0 . . ?
C37 C38 H38B 110.0 . . ?
H38A C38 H38B 108.4 . . ?
C21 O15 C38 116.69(17) . . ?
C13 O31 C41 117.24(19) . . ?
O31 C41 C42 108.0(2) . . ?
O31 C41 H41A 110.1 . . ?
C42 C41 H41A 110.1 . . ?
O31 C41 H41B 110.1 . . ?
C42 C41 H41B 110.1 . . ?
H41A C41 H41B 108.4 . . ?
O32 C42 C41 108.67(19) . . ?
O32 C42 H42A 110.0 . . ?
C41 C42 H42A 110.0 . . ?
O32 C42 H42B 110.0 . . ?
C41 C42 H42B 110.0 . . ?
H42A C42 H42B 108.3 . . ?
C43 O32 C42 112.91(18) . . ?
O32 C43 C44 107.63(19) . . ?
O32 C43 H43A 110.2 . . ?
C44 C43 H43A 110.2 . . ?
O32 C43 H43B 110.2 . . ?
C44 C43 H43B 110.2 . . ?
H43A C43 H43B 108.5 . . ?
O33 C44 C43 109.0(2) . . ?
O33 C44 H44A 109.9 . . ?
C43 C44 H44A 109.9 . . ?
O33 C44 H44B 109.9 . . ?
C43 C44 H44B 109.9 . . ?
H44A C44 H44B 108.3 . . ?
C44 O33 C45 112.27(19) . . ?
O33 C45 C46 109.1(2) . . ?
O33 C45 H45A 109.9 . . ?
C46 C45 H45A 109.9 . . ?
O33 C45 H45B 109.9 . . ?
C46 C45 H45B 109.9 . . ?
H45A C45 H45B 108.3 . . ?
O34 C46 C45 109.68(19) . . ?
O34 C46 H46A 109.7 . . ?
C45 C46 H46A 109.7 . . ?
O34 C46 H46B 109.7 . . ?
C45 C46 H46B 109.7 . . ?
H46A C46 H46B 108.2 . . ?
C47 O34 C46 110.03(17) . . ?
O34 C47 C48 112.19(19) . . ?
O34 C47 H47A 109.2 . . ?
C48 C47 H47A 109.2 . . ?
O34 C47 H47B 109.2 . . ?
C48 C47 H47B 109.2 . . ?
H47A C47 H47B 107.9 . . ?
O35 C48 C47 108.6(2) . . ?
O35 C48 H48A 110.0 . . ?
C47 C48 H48A 110.0 . . ?
O35 C48 H48B 110.0 . . ?
C47 C48 H48B 110.0 . . ?
H48A C48 H48B 108.3 . . ?
C23 O35 C48 117.74(17) . . ?
C15 O51 C51 117.6(2) . . ?
O51 C51 C52 107.7(2) . . ?
O51 C51 H51A 110.2 . . ?
C52 C51 H51A 110.2 . . ?
O51 C51 H51B 110.2 . . ?
C52 C51 H51B 110.2 . . ?
H51A C51 H51B 108.5 . . ?
O52 C52 C51 109.7(2) . . ?
O52 C52 H52A 109.7 . . ?
C51 C52 H52A 109.7 . . ?
O52 C52 H52B 109.7 . . ?
C51 C52 H52B 109.7 . . ?
H52A C52 H52B 108.2 . . ?
C52 O52 C53 111.7(2) . . ?
O52 C53 C54 108.8(2) . . ?
O52 C53 H53A 109.9 . . ?
C54 C53 H53A 109.9 . . ?
O52 C53 H53B 109.9 . . ?
C54 C53 H53B 109.9 . . ?
H53A C53 H53B 108.3 . . ?
O53 C54 C53 108.5(2) . . ?
O53 C54 H54A 110.0 . . ?
C53 C54 H54A 110.0 . . ?
O53 C54 H54B 110.0 . . ?
C53 C54 H54B 110.0 . . ?
H54A C54 H54B 108.4 . . ?
C54 O53 C55 112.2(2) . . ?
O53 C55 C56 115.5(2) . . ?
O53 C55 H55A 108.4 . . ?
C56 C55 H55A 108.4 . . ?
O53 C55 H55B 108.4 . . ?
C56 C55 H55B 108.4 . . ?
H55A C55 H55B 107.5 . . ?
O54 C56 C55 108.8(2) . . ?
O54 C56 H56A 109.9 . . ?
C55 C56 H56A 109.9 . . ?
O54 C56 H56B 109.9 . . ?
C55 C56 H56B 109.9 . . ?
H56A C56 H56B 108.3 . . ?
C56 O54 C57 113.97(19) . . ?
O54 C57 C58 111.0(2) . . ?
O54 C57 H57A 109.4 . . ?
C58 C57 H57A 109.4 . . ?
O54 C57 H57B 109.4 . . ?
C58 C57 H57B 109.4 . . ?
H57A C57 H57B 108.0 . . ?
O55 C58 C57 111.9(2) . . ?
O55 C58 H58A 109.2 . . ?
C57 C58 H58A 109.2 . . ?
O55 C58 H58B 109.2 . . ?
C57 C58 H58B 109.2 . . ?
H58A C58 H58B 107.9 . . ?
C25 O55 C58 119.03(18) . . ?
N94 C60 C64 108.54(18) . . ?
N94 C60 H60A 110.0 . . ?
C64 C60 H60A 110.0 . . ?
N94 C60 H60B 110.0 . . ?
C64 C60 H60B 110.0 . . ?
H60A C60 H60B 108.4 . . ?
C66 C61 C62 117.8(2) . . ?
C66 C61 C71 120.34(19) . . ?
C62 C61 C71 121.67(19) . . ?
C63 C62 C61 121.0(2) . . ?
C63 C62 H62 119.5 . . ?
C61 C62 H62 119.5 . . ?
C64 C63 C62 120.4(2) . . ?
C64 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
C63 C64 C65 118.4(2) . . ?
C63 C64 C60 122.0(2) . . ?
C65 C64 C60 119.4(2) . . ?
C66 C65 C64 121.2(2) . . ?
C66 C65 H65 119.4 . . ?
C64 C65 H65 119.4 . . ?
C65 C66 C61 121.0(2) . . ?
C65 C66 H66 119.5 . . ?
C61 C66 H66 119.5 . . ?
C76 C71 C72 117.5(2) . . ?
C76 C71 C61 122.43(19) . . ?
C72 C71 C61 119.96(19) . . ?
C73 C72 C71 121.2(2) . . ?
C73 C72 H72 119.4 . . ?
C71 C72 H72 119.4 . . ?
C74 C73 C72 120.8(2) . . ?
C74 C73 H73 119.6 . . ?
C72 C73 H73 119.6 . . ?
C73 C74 C75 118.7(2) . . ?
C73 C74 C80 119.8(2) . . ?
C75 C74 C80 121.4(2) . . ?
C76 C75 C74 120.3(2) . . ?
C76 C75 H75 119.8 . . ?
C74 C75 H75 119.8 . . ?
C75 C76 C71 121.4(2) . . ?
C75 C76 H76 119.3 . . ?
C71 C76 H76 119.3 . . ?
N84 C80 C74 109.97(17) . . ?
N84 C80 H80A 109.7 . . ?
C74 C80 H80A 109.7 . . ?
N84 C80 H80B 109.7 . . ?
C74 C80 H80B 109.7 . . ?
H80A C80 H80B 108.2 . . ?
C86 C81 C82 117.2(2) . . ?
C86 C81 C91 122.7(2) . 3_666 ?
C82 C81 C91 120.09(19) . 3_666 ?
C83 C82 C81 119.8(2) . . ?
C83 C82 H82 120.1 . . ?
C81 C82 H82 120.1 . . ?
N84 C83 C82 121.6(2) . . ?
N84 C83 H83 119.2 . . ?
C82 C83 H83 119.2 . . ?
C83 N84 C85 119.96(19) . . ?
C83 N84 C80 118.95(18) . . ?
C85 N84 C80 121.04(18) . . ?
N84 C85 C86 120.6(2) . . ?
N84 C85 H85 119.7 . . ?
C86 C85 H85 119.7 . . ?
C85 C86 C81 120.8(2) . . ?
C85 C86 H86 119.6 . . ?
C81 C86 H86 119.6 . . ?
C96 C91 C92 117.1(2) . . ?
C96 C91 C81 121.75(19) . 3_666 ?
C92 C91 C81 121.1(2) . 3_666 ?
C93 C92 C91 120.3(2) . . ?
C93 C92 H92 119.8 . . ?
C91 C92 H92 119.8 . . ?
N94 C93 C92 120.7(2) . . ?
N94 C93 H93 119.6 . . ?
C92 C93 H93 119.6 . . ?
C95 N94 C93 120.53(19) . . ?
C95 N94 C60 120.97(19) . . ?
C93 N94 C60 118.38(18) . . ?
N94 C95 C96 120.5(2) . . ?
N94 C95 H95 119.8 . . ?
C96 C95 H95 119.8 . . ?
C95 C96 C91 120.8(2) . . ?
C95 C96 H96 119.6 . . ?
C91 C96 H96 119.6 . . ?
F15 P1 F11 89.74(15) . . ?
F15 P1 F12 179.73(16) . . ?
F11 P1 F12 90.53(13) . . ?
F15 P1 F14 89.69(16) . . ?
F11 P1 F14 179.24(14) . . ?
F12 P1 F14 90.05(14) . . ?
F15 P1 F16 90.06(10) . . ?
F11 P1 F16 90.73(9) . . ?
F12 P1 F16 89.95(10) . . ?
F14 P1 F16 89.76(10) . . ?
F15 P1 F13 90.84(10) . . ?
F11 P1 F13 89.45(9) . . ?
F12 P1 F13 89.15(10) . . ?
F14 P1 F13 90.07(9) . . ?
F16 P1 F13 179.08(9) . . ?
F23 P2 F22 90.87(11) . . ?
F23 P2 F21 90.80(10) . . ?
F22 P2 F21 90.58(9) . . ?
F23 P2 F25 89.81(11) . . ?
F22 P2 F25 178.73(10) . . ?
F21 P2 F25 90.48(9) . . ?
F23 P2 F26 178.69(10) . . ?
F22 P2 F26 90.03(10) . . ?
F21 P2 F26 90.14(10) . . ?
F25 P2 F26 89.27(10) . . ?
F23 P2 F24 89.99(10) . . ?
F22 P2 F24 89.20(10) . . ?
F21 P2 F24 179.19(11) . . ?
F25 P2 F24 89.73(10) . . ?
F26 P2 F24 89.08(10) . . ?
N1 C1 C2 178.7(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C3 C4 178.7(4) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N3 C5 C6 178.7(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N4 C7 C8 178.7(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N5 C9 C10 178.2(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
H1A O1W H1B 99.4 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C11 O11 1.369(3) . ?
C11 C16 1.384(4) . ?
C11 C12 1.388(3) . ?
C12 C13 1.391(4) . ?
C12 H12 0.9300 . ?
C13 O31 1.368(3) . ?
C13 C14 1.382(4) . ?
C14 C15 1.395(3) . ?
C14 H14 0.9300 . ?
C15 O51 1.366(3) . ?
C15 C16 1.375(4) . ?
C16 H16 0.9300 . ?
C21 O15 1.364(3) . ?
C21 C22 1.385(3) . ?
C21 C26 1.395(3) . ?
C22 C23 1.390(3) . ?
C22 H22 0.9300 . ?
C23 O35 1.368(3) . ?
C23 C24 1.380(3) . ?
C24 C25 1.392(3) . ?
C24 H24 0.9300 . ?
C25 O55 1.363(3) . ?
C25 C26 1.386(3) . ?
C26 H26 0.9300 . ?
O11 C31 1.423(3) . ?
C31 C32 1.497(4) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 O12 1.431(3) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
O12 C33 1.422(3) . ?
C33 C34 1.497(4) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 O13 1.421(3) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
O13 C35 1.413(3) . ?
C35 C36 1.489(4) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 O14 1.420(3) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
O14 C37 1.422(3) . ?
C37 C38 1.488(3) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 O15 1.438(3) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
O31 C41 1.427(3) . ?
C41 C42 1.493(3) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 O32 1.424(3) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
O32 C43 1.423(3) . ?
C43 C44 1.495(4) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 O33 1.412(3) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
O33 C45 1.425(3) . ?
C45 C46 1.496(3) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 O34 1.427(3) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
O34 C47 1.427(3) . ?
C47 C48 1.492(3) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 O35 1.438(3) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
O51 C51 1.428(3) . ?
C51 C52 1.505(4) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 O52 1.410(4) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
O52 C53 1.441(3) . ?
C53 C54 1.514(4) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 O53 1.398(3) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
O53 C55 1.441(3) . ?
C55 C56 1.484(4) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 O54 1.390(3) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
O54 C57 1.453(3) . ?
C57 C58 1.472(4) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 O55 1.436(3) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C60 N94 1.493(3) . ?
C60 C64 1.507(3) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 C66 1.391(3) . ?
C61 C62 1.397(3) . ?
C61 C71 1.482(3) . ?
C62 C63 1.396(3) . ?
C62 H62 0.9300 . ?
C63 C64 1.388(3) . ?
C63 H63 0.9300 . ?
C64 C65 1.390(3) . ?
C65 C66 1.383(3) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C71 C76 1.398(3) . ?
C71 C72 1.400(3) . ?
C72 C73 1.386(3) . ?
C72 H72 0.9300 . ?
C73 C74 1.385(3) . ?
C73 H73 0.9300 . ?
C74 C75 1.401(3) . ?
C74 C80 1.505(3) . ?
C75 C76 1.384(3) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
C80 N84 1.495(3) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C81 C86 1.390(3) . ?
C81 C82 1.399(3) . ?
C81 C91 1.487(3) 3_666 ?
C82 C83 1.371(3) . ?
C82 H82 0.9300 . ?
C83 N84 1.342(3) . ?
C83 H83 0.9300 . ?
N84 C85 1.347(3) . ?
C85 C86 1.373(3) . ?
C85 H85 0.9300 . ?
C86 H86 0.9300 . ?
C91 C96 1.389(3) . ?
C91 C92 1.401(3) . ?
C91 C81 1.487(3) 3_666 ?
C92 C93 1.363(3) . ?
C92 H92 0.9300 . ?
C93 N94 1.354(3) . ?
C93 H93 0.9300 . ?
N94 C95 1.338(3) . ?
C95 C96 1.372(3) . ?
C95 H95 0.9300 . ?
C96 H96 0.9300 . ?
P1 F15 1.5688(19) . ?
P1 F11 1.5694(17) . ?
P1 F12 1.5707(17) . ?
P1 F14 1.5719(19) . ?
P1 F16 1.5962(16) . ?
P1 F13 1.6046(16) . ?
P2 F23 1.586(2) . ?
P2 F22 1.5894(18) . ?
P2 F21 1.5901(17) . ?
P2 F25 1.5937(18) . ?
P2 F26 1.5973(18) . ?
P2 F24 1.6051(17) . ?
N1 C1 1.132(4) . ?
C1 C2 1.451(4) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
N2 C3 1.139(4) . ?
C3 C4 1.464(4) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
N3 C5 1.145(3) . ?
C5 C6 1.437(4) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
N4 C7 1.145(5) . ?
C7 C8 1.462(6) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
N5 C9 1.157(5) . ?
C9 C10 1.435(5) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
O1W H1A 0.9446 . ?
O1W H1B 0.9181 . ?
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 1.000 -0.069 0.250 617 80 ' '
2 1.000 -0.026 0.750 617 80 ' '
3 0.437 0.097 0.236 7 0 ' '
4 0.437 0.403 0.736 7 0 ' '
5 0.563 0.597 0.264 7 0 ' '
6 0.563 0.903 0.764 7 0 ' '
