#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/07/7150748.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_7150748
loop_
_publ_author_name
'Olson, Mark A.'
'Braunschweig, Adam B.'
'Ikeda, Taichi'
'Fang, Lei'
'Trabolsi, Ali'
'Slawin, Alexandra M. Z.'
'Khan, Saeed I.'
'Stoddart, J. Fraser'
_publ_section_title
;
 Thermodynamic forecasting of mechanically interlocked switches
;
_journal_issue                   21
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_page_first              4391
_journal_page_last               4405
_journal_paper_doi               10.1039/B911874H
_journal_volume                  7
_journal_year                    2009
_chemical_formula_moiety
'C74 H78 F24 N4 O12 P4 S4,6.5(H2 O),(C6 H14 O)'
_chemical_formula_sum            'C80 H105 F24 N4 O19.5 P4 S4'
_chemical_formula_weight         2142.80
_chemical_name_systematic
;
?
;
_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                 109.254(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.216(4)
_cell_length_b                   54.971(12)
_cell_length_c                   13.678(4)
_cell_measurement_reflns_used    5416
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.5159
_cell_measurement_theta_min      21.3044
_cell_volume                     10091(5)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2004)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0854
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       65
_diffrn_reflns_limit_k_min       -66
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            126248
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         68.05
_diffrn_reflns_theta_min         3.39
_exptl_absorpt_coefficient_mu    2.427
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6313
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4436
_exptl_crystal_size_max          0.8000
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         1.316
_refine_diff_density_min         -0.937
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       0.00027(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.874
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     991
_refine_ls_number_reflns         18198
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.877
_refine_ls_R_factor_all          0.2291
_refine_ls_R_factor_gt           0.1969
_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+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5064
_refine_ls_wR_factor_ref         0.5261
_reflns_number_gt                11023
_reflns_number_total             18198
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B911874H.txt
_cod_data_source_block           1
_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_cell_volume        10091(4)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C80 H105 F24 N4 O19.50 P4 S4'
_cod_database_code               7150748
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
N1 N 0.8938(4) 0.39883(14) 0.0395(4) 0.0863(15) Uani 1 1 d . . .
C2 C 0.8858(5) 0.37683(17) 0.0601(6) 0.092(2) Uani 1 1 d . . .
H2A H 0.8884 0.3651 0.0100 0.111 Uiso 1 1 calc R . .
C3 C 0.8732(5) 0.36823(16) 0.1516(6) 0.099(2) Uani 1 1 d . . .
H3A H 0.8700 0.3513 0.1647 0.119 Uiso 1 1 calc R . .
C4 C 0.8657(5) 0.38578(12) 0.2224(5) 0.0744(15) Uani 1 1 d . . .
C5 C 0.8641(6) 0.40997(17) 0.1930(5) 0.101(2) Uani 1 1 d . . .
H5A H 0.8500 0.4223 0.2350 0.121 Uiso 1 1 calc R . .
C6 C 0.8833(6) 0.41652(16) 0.1017(5) 0.096(2) Uani 1 1 d . . .
H6A H 0.8885 0.4331 0.0849 0.116 Uiso 1 1 calc R . .
C7 C 0.8633(4) 0.37848(13) 0.3244(4) 0.0742(15) Uani 1 1 d . . .
C8 C 0.8570(5) 0.35468(16) 0.3498(6) 0.098(2) Uani 1 1 d . . .
H8A H 0.8496 0.3424 0.2991 0.117 Uiso 1 1 calc R . .
C9 C 0.8613(5) 0.34809(14) 0.4527(5) 0.0873(18) Uani 1 1 d . . .
H9A H 0.8539 0.3316 0.4694 0.105 Uiso 1 1 calc R . .
N10 N 0.8756(4) 0.36498(13) 0.5230(4) 0.0832(15) Uani 1 1 d . . .
C11 C 0.8764(5) 0.38851(17) 0.5021(5) 0.091(2) Uani 1 1 d . . .
H11A H 0.8810 0.4002 0.5545 0.109 Uiso 1 1 calc R . .
C12 C 0.8707(4) 0.39596(14) 0.4045(5) 0.0835(17) Uani 1 1 d . . .
H12A H 0.8715 0.4128 0.3899 0.100 Uiso 1 1 calc R . .
C13 C 0.8937(6) 0.35767(19) 0.6331(6) 0.111(3) Uani 1 1 d . . .
H13A H 0.8628 0.3417 0.6358 0.134 Uiso 1 1 calc R . .
H13B H 0.8643 0.3698 0.6681 0.134 Uiso 1 1 calc R . .
C14 C 1.0032(6) 0.35630(18) 0.6851(6) 0.099(2) Uani 1 1 d . . .
C15 C 1.0516(6) 0.3331(2) 0.6962(5) 0.112(3) Uani 1 1 d . . .
H15A H 1.0131 0.3186 0.6783 0.135 Uiso 1 1 calc R . .
C16 C 1.1575(8) 0.33178(18) 0.7343(6) 0.112(3) Uani 1 1 d . . .
C17 C 1.2111(7) 0.3537(2) 0.7672(6) 0.116(3) Uani 1 1 d . . .
C18 C 1.0574(6) 0.37661(17) 0.7246(5) 0.095(2) Uani 1 1 d . . .
H18A H 1.0246 0.3916 0.7262 0.114 Uiso 1 1 calc R . .
C19 C 1.1609(7) 0.37539(17) 0.7627(6) 0.103(2) Uani 1 1 d . . .
H19A H 1.1980 0.3899 0.7862 0.123 Uiso 1 1 calc R . .
C20 C 1.3271(6) 0.35408(19) 0.8030(5) 0.115(3) Uani 1 1 d . . .
H20A H 1.3536 0.3657 0.8608 0.138 Uiso 1 1 calc R . .
H20B H 1.3541 0.3377 0.8271 0.138 Uiso 1 1 calc R . .
N21 N 1.3570(4) 0.36177(14) 0.7111(4) 0.0932(17) Uani 1 1 d . . .
C22 C 1.3621(7) 0.38488(16) 0.6880(6) 0.101(2) Uani 1 1 d . . .
H22A H 1.3554 0.3972 0.7341 0.121 Uiso 1 1 calc R . .
C23 C 1.3769(5) 0.39113(18) 0.5978(6) 0.105(2) Uani 1 1 d . . .
H23A H 1.3818 0.4078 0.5818 0.126 Uiso 1 1 calc R . .
C24 C 1.3854(4) 0.37250(15) 0.5258(5) 0.0806(17) Uani 1 1 d . . .
C25 C 1.3850(6) 0.34986(19) 0.5544(6) 0.110(3) Uani 1 1 d . . .
H25A H 1.3937 0.3371 0.5112 0.132 Uiso 1 1 calc R . .
C26 C 1.3718(6) 0.34442(17) 0.6495(5) 0.102(2) Uani 1 1 d . . .
H26A H 1.3734 0.3279 0.6704 0.123 Uiso 1 1 calc R . .
C27 C 1.3883(4) 0.38037(14) 0.4223(5) 0.0849(19) Uani 1 1 d . . .
C28 C 1.3949(5) 0.40509(16) 0.3957(6) 0.092(2) Uani 1 1 d . . .
H28A H 1.4035 0.4177 0.4452 0.110 Uiso 1 1 calc R . .
C29 C 1.3884(5) 0.40993(15) 0.2960(7) 0.099(2) Uani 1 1 d . . .
H29A H 1.3923 0.4264 0.2768 0.119 Uiso 1 1 calc R . .
N30 N 1.3769(4) 0.39265(16) 0.2233(5) 0.0960(18) Uani 1 1 d . . .
C31 C 1.3706(6) 0.36934(18) 0.2468(6) 0.097(2) Uani 1 1 d . . .
H31A H 1.3619 0.3572 0.1951 0.116 Uiso 1 1 calc R . .
C32 C 1.3769(5) 0.36273(14) 0.3482(5) 0.0874(18) Uani 1 1 d . . .
H32A H 1.3732 0.3461 0.3653 0.105 Uiso 1 1 calc R . .
C33 C 1.3542(5) 0.40074(19) 0.1141(6) 0.111(3) Uani 1 1 d . . .
H33A H 1.3844 0.3893 0.0771 0.133 Uiso 1 1 calc R . .
H33B H 1.3831 0.4171 0.1127 0.133 Uiso 1 1 calc R . .
C34 C 1.2416(6) 0.4017(2) 0.0602(6) 0.109(3) Uani 1 1 d . . .
C35 C 1.1971(6) 0.42429(19) 0.0584(6) 0.106(2) Uani 1 1 d . . .
H35A H 1.2365 0.4382 0.0859 0.127 Uiso 1 1 calc R . .
C36 C 1.0922(6) 0.4262(2) 0.0149(6) 0.112(3) Uani 1 1 d . . .
H36A H 1.0594 0.4414 0.0097 0.135 Uiso 1 1 calc R . .
C37 C 1.0379(6) 0.4045(2) -0.0207(4) 0.102(3) Uani 1 1 d . . .
C38 C 1.0837(6) 0.38245(16) -0.0158(5) 0.095(2) Uani 1 1 d . . .
H38A H 1.0449 0.3682 -0.0389 0.114 Uiso 1 1 calc R . .
C39 C 1.1863(6) 0.38093(19) 0.0227(6) 0.109(2) Uani 1 1 d . . .
H39A H 1.2187 0.3658 0.0234 0.131 Uiso 1 1 calc R . .
C40 C 0.9251(6) 0.40534(19) -0.0532(5) 0.113(3) Uani 1 1 d . . .
H40A H 0.9010 0.4218 -0.0782 0.135 Uiso 1 1 calc R . .
H40B H 0.8957 0.3937 -0.1102 0.135 Uiso 1 1 calc R . .
C41 C 1.2079(11) 0.3098(3) 0.7489(10) 0.165(5) Uani 1 1 d . . .
O41 O 1.2930(8) 0.3040(2) 0.7613(11) 0.226(5) Uani 1 1 d . . .
O42 O 1.1451(8) 0.2908(2) 0.7456(10) 0.204(4) Uani 1 1 d D . .
C43 C 1.1947(13) 0.2678(4) 0.7387(17) 0.267(11) Uani 1 1 d D . .
H43A H 1.2215 0.2680 0.6804 0.320 Uiso 1 1 calc R . .
H43B H 1.2498 0.2644 0.8037 0.320 Uiso 1 1 calc R . .
C44 C 1.1165(18) 0.2501(4) 0.7214(18) 0.237(8) Uiso 1 1 d D . .
C45 C 1.042(2) 0.2375(6) 0.707(3) 0.355(16) Uiso 1 1 d D . .
H45 H 0.9841 0.2277 0.6953 0.426 Uiso 1 1 calc R . .
S46 S 1.11760(14) 0.34904(5) 0.47282(15) 0.1056(7) Uani 1 1 d . . .
C46 C 1.1200(10) 0.3246(2) 0.4171(10) 0.166(5) Uani 1 1 d D . .
S47 S 1.12491(14) 0.35320(4) 0.25934(14) 0.1017(7) Uani 1 1 d . . .
C47 C 1.1260(8) 0.3254(2) 0.3075(8) 0.141(3) Uani 1 1 d D . .
H47A H 1.1301 0.3111 0.2700 0.169 Uiso 1 1 calc R . .
C48 C 1.1384(19) 0.2993(3) 0.4709(13) 0.223(9) Uani 1 1 d D . .
H48A H 1.1403 0.2865 0.4208 0.267 Uiso 1 1 calc R . .
H48B H 1.2027 0.2992 0.5285 0.267 Uiso 1 1 calc R . .
O49 O 1.0666(12) 0.2956(2) 0.5051(12) 0.222(5) Uani 1 1 d . . .
C50 C 0.9765(9) 0.2944(3) 0.4394(8) 0.164(6) Uani 1 1 d . . .
H50A H 0.9802 0.2897 0.3709 0.197 Uiso 1 1 calc R . .
H50B H 0.9462 0.3108 0.4323 0.197 Uiso 1 1 calc R . .
C51 C 0.9084(18) 0.27659(18) 0.4685(12) 0.241(10) Uani 1 1 d . . .
H51A H 0.9470 0.2631 0.5110 0.289 Uiso 1 1 calc R . .
H51B H 0.8580 0.2698 0.4060 0.289 Uiso 1 1 calc R . .
O52 O 0.8573(7) 0.29276(15) 0.5334(7) 0.156(3) Uani 1 1 d . . .
C53 C 0.8033(18) 0.2844(3) 0.5730(19) 0.263(12) Uani 1 1 d . . .
H53A H 0.8255 0.2672 0.5830 0.316 Uiso 1 1 calc R . .
H53B H 0.7392 0.2840 0.5153 0.316 Uiso 1 1 calc R . .
C54 C 0.773(2) 0.2884(3) 0.657(2) 0.278(12) Uani 1 1 d . . .
H54A H 0.8008 0.2752 0.7078 0.333 Uiso 1 1 calc R . .
H54B H 0.6998 0.2869 0.6341 0.333 Uiso 1 1 calc R . .
O55 O 0.7985(7) 0.31050(13) 0.7096(6) 0.155(3) Uani 1 1 d . . .
C56 C 0.7349(10) 0.3175(2) 0.7657(11) 0.164(5) Uani 1 1 d . . .
H56A H 0.6711 0.3234 0.7166 0.197 Uiso 1 1 calc R . .
H56B H 0.7203 0.3030 0.8016 0.197 Uiso 1 1 calc R . .
C57 C 0.7773(10) 0.3360(2) 0.8401(8) 0.149(4) Uani 1 1 d . . .
H57A H 0.8463 0.3312 0.8809 0.179 Uiso 1 1 calc R . .
H57B H 0.7387 0.3370 0.8884 0.179 Uiso 1 1 calc R . .
O58 O 0.7791(5) 0.35979(12) 0.7948(4) 0.1171(18) Uani 1 1 d . . .
C59 C 0.6878(7) 0.3742(2) 0.7805(8) 0.128(3) Uani 1 1 d . . .
H59A H 0.6921 0.3829 0.8452 0.154 Uiso 1 1 calc R . .
H59B H 0.6287 0.3634 0.7618 0.154 Uiso 1 1 calc R . .
C60 C 0.6793(7) 0.3926(2) 0.6918(6) 0.124(3) Uani 1 1 d . . .
H60A H 0.6280 0.4051 0.6884 0.149 Uiso 1 1 calc R . .
H60B H 0.7438 0.4009 0.7026 0.149 Uiso 1 1 calc R . .
O61 O 0.6516(4) 0.37834(11) 0.5987(5) 0.1168(17) Uani 1 1 d D . .
C62 C 0.6450(5) 0.39018(19) 0.5098(6) 0.097(2) Uani 1 1 d D . .
C63 C 0.6505(5) 0.4138(2) 0.5012(7) 0.106(3) Uani 1 1 d . . .
H63A H 0.6579 0.4237 0.5602 0.127 Uiso 1 1 calc R . .
C64 C 0.6456(5) 0.42543(17) 0.4029(6) 0.102(2) Uani 1 1 d . . .
H64A H 0.6534 0.4425 0.3968 0.123 Uiso 1 1 calc R . .
C65 C 0.6294(6) 0.4101(2) 0.3219(7) 0.122(3) Uani 1 1 d . . .
H65A H 0.6235 0.4169 0.2563 0.146 Uiso 1 1 calc R . .
C66 C 0.6208(5) 0.38498(18) 0.3286(6) 0.100(2) Uani 1 1 d . . .
C67 C 0.6069(5) 0.3700(2) 0.2379(6) 0.119(3) Uani 1 1 d D . .
C68 C 0.6020(6) 0.3449(2) 0.2469(9) 0.119(3) Uani 1 1 d . . .
H68A H 0.5952 0.3347 0.1889 0.142 Uiso 1 1 calc R . .
C69 C 0.6071(6) 0.3349(2) 0.3420(10) 0.141(4) Uani 1 1 d . . .
H69A H 0.6015 0.3178 0.3472 0.169 Uiso 1 1 calc R . .
C70 C 0.6202(6) 0.34920(19) 0.4303(8) 0.116(3) Uani 1 1 d . . .
H70A H 0.6245 0.3418 0.4945 0.139 Uiso 1 1 calc R . .
C71 C 0.6269(5) 0.37448(17) 0.4225(6) 0.094(2) Uani 1 1 d . . .
O72 O 0.5992(4) 0.38263(12) 0.1492(5) 0.121(2) Uani 1 1 d D . .
C73 C 0.5915(6) 0.3688(2) 0.0568(8) 0.140(4) Uani 1 1 d D . .
H73A H 0.5410 0.3558 0.0463 0.168 Uiso 1 1 calc R . .
H73B H 0.6563 0.3613 0.0628 0.168 Uiso 1 1 calc R . .
C74 C 0.5606(9) 0.3868(2) -0.0338(7) 0.154(4) Uani 1 1 d D . .
H74A H 0.5506 0.3779 -0.0995 0.185 Uiso 1 1 calc R . .
H74B H 0.4969 0.3946 -0.0375 0.185 Uiso 1 1 calc R . .
O75 O 0.6381(5) 0.40549(18) -0.0202(7) 0.174(3) Uani 1 1 d D . .
C76 C 0.5846(12) 0.4262(3) -0.0786(17) 0.268(12) Uani 1 1 d D . .
H76A H 0.5242 0.4296 -0.0601 0.321 Uiso 1 1 calc R . .
H76B H 0.5643 0.4230 -0.1538 0.321 Uiso 1 1 calc R . .
C77 C 0.6529(15) 0.4469(3) -0.0514(13) 0.228(10) Uani 1 1 d D . .
H77A H 0.6173 0.4620 -0.0825 0.274 Uiso 1 1 calc R . .
H77B H 0.6783 0.4490 0.0248 0.274 Uiso 1 1 calc R . .
O78 O 0.7333(6) 0.4428(3) -0.0885(9) 0.208(5) Uani 1 1 d D . .
C79 C 0.765(2) 0.4636(4) -0.1327(18) 0.59(6) Uani 1 1 d D . .
H79A H 0.7073 0.4712 -0.1855 0.710 Uiso 1 1 calc R . .
H79B H 0.8139 0.4587 -0.1664 0.710 Uiso 1 1 calc R . .
C80 C 0.8111(12) 0.4810(4) -0.0478(17) 0.267(13) Uani 1 1 d D . .
H80A H 0.8247 0.4963 -0.0785 0.320 Uiso 1 1 calc R . .
H80B H 0.7622 0.4847 -0.0124 0.320 Uiso 1 1 calc R . .
O81 O 0.9032(7) 0.47289(16) 0.0297(7) 0.171(3) Uani 1 1 d D . .
C82 C 0.9408(12) 0.4902(3) 0.1138(11) 0.178(5) Uiso 1 1 d D . .
H82A H 0.9087 0.4876 0.1671 0.214 Uiso 1 1 calc R . .
H82B H 0.9269 0.5071 0.0875 0.214 Uiso 1 1 calc R . .
C83 C 1.0485(18) 0.4861(5) 0.158(2) 0.336(14) Uiso 1 1 d D . .
H83A H 1.0781 0.4852 0.1016 0.403 Uiso 1 1 calc R . .
H83B H 1.0804 0.4997 0.2042 0.403 Uiso 1 1 calc R . .
O84 O 1.0644(13) 0.4639(3) 0.2141(14) 0.271(6) Uiso 1 1 d D . .
C85 C 1.1641(16) 0.4618(4) 0.2943(17) 0.250(8) Uiso 1 1 d D . .
H85A H 1.1828 0.4762 0.3399 0.300 Uiso 1 1 calc R . .
H85B H 1.2175 0.4577 0.2654 0.300 Uiso 1 1 calc R . .
S86 S 1.13323(14) 0.41139(4) 0.28300(16) 0.1063(7) Uani 1 1 d . . .
C86 C 1.1294(13) 0.43866(18) 0.3489(10) 0.193(7) Uani 1 1 d . . .
S87 S 1.12365(16) 0.40758(5) 0.49442(17) 0.1214(8) Uani 1 1 d . . .
C87 C 1.1363(12) 0.4355(2) 0.4442(11) 0.172(5) Uani 1 1 d . . .
H87A H 1.1489 0.4492 0.4888 0.207 Uiso 1 1 calc R . .
C88 C 1.1269(6) 0.39319(19) 0.3797(6) 0.102(2) Uani 1 1 d . . .
C89 C 1.1259(4) 0.3684(2) 0.3729(5) 0.103(3) Uani 1 1 d . . .
P1 P -0.0469(2) 0.44931(5) 0.6796(2) 0.1217(8) Uiso 1 1 d D . .
F1 F -0.0894(5) 0.44328(11) 0.5601(5) 0.161(2) Uiso 1 1 d D . .
F2 F -0.0039(5) 0.45521(11) 0.7977(5) 0.155(2) Uiso 1 1 d D . .
F3 F 0.0521(6) 0.43468(14) 0.6890(7) 0.190(3) Uiso 1 1 d D . .
F4 F 0.0035(7) 0.47335(15) 0.6555(7) 0.212(3) Uiso 1 1 d D . .
F5 F -0.0963(4) 0.42525(8) 0.7046(4) 0.1226(15) Uiso 1 1 d D . .
F6 F -0.1429(5) 0.46495(12) 0.6626(6) 0.173(2) Uiso 1 1 d D . .
P2 P -0.2156(3) 0.29494(7) 0.1242(3) 0.1635(12) Uiso 1 1 d D . .
F7 F -0.1775(6) 0.27163(14) 0.1932(7) 0.194(3) Uiso 1 1 d D . .
F8 F -0.2025(7) 0.28403(16) 0.0221(7) 0.212(3) Uiso 1 1 d D . .
F9 F -0.1172(6) 0.30847(15) 0.1859(7) 0.201(3) Uiso 1 1 d D . .
F10 F -0.2671(6) 0.31863(12) 0.0696(6) 0.174(2) Uiso 1 1 d D . .
F11 F -0.2537(10) 0.3039(2) 0.2229(10) 0.289(5) Uiso 1 1 d D . .
F12 F -0.3109(9) 0.2789(2) 0.0990(10) 0.268(5) Uiso 1 1 d D . .
P3 P 0.4330(4) 0.28282(10) 0.4778(5) 0.2092(18) Uiso 1 1 d D . .
F13 F 0.5071(8) 0.26323(18) 0.5425(8) 0.236(4) Uiso 1 1 d D . .
F14 F 0.3547(11) 0.2614(3) 0.4290(13) 0.312(6) Uiso 1 1 d D . .
F15 F 0.3643(9) 0.3027(2) 0.4061(10) 0.259(4) Uiso 1 1 d D . .
F16 F 0.3853(13) 0.2890(3) 0.5636(13) 0.326(7) Uiso 1 1 d D . .
F17 F 0.5116(9) 0.3037(2) 0.5230(10) 0.264(5) Uiso 1 1 d D . .
F18 F 0.4969(15) 0.2780(4) 0.4032(15) 0.379(9) Uiso 1 1 d D . .
P4 P 0.4223(4) 0.46398(10) 0.6325(4) 0.1290(16) Uiso 0.50 1 d PD . .
F19 F 0.4008(17) 0.4590(4) 0.5129(13) 0.252(8) Uiso 0.50 1 d PD . .
F20 F 0.4930(10) 0.4415(2) 0.6370(11) 0.169(4) Uiso 0.50 1 d PD . .
F21 F 0.3306(14) 0.4486(3) 0.6381(18) 0.238(8) Uiso 0.50 1 d PD . .
F22 F 0.3543(15) 0.4879(3) 0.6097(16) 0.309(12) Uiso 0.50 1 d PD . .
F23 F 0.4546(11) 0.4693(3) 0.7520(9) 0.175(5) Uiso 0.50 1 d PD . .
F24 F 0.5131(19) 0.4813(4) 0.626(4) 0.43(2) Uiso 0.50 1 d PD . .
P5 P 0.5223(4) 0.52213(10) 0.8341(4) 0.1280(16) Uiso 0.50 1 d PD . .
F25 F 0.5384(16) 0.5495(3) 0.8544(17) 0.237(8) Uiso 0.50 1 d PD . .
F26 F 0.4620(16) 0.5139(4) 0.9019(15) 0.258(9) Uiso 0.50 1 d PD . .
F27 F 0.4275(16) 0.5231(5) 0.7362(14) 0.277(10) Uiso 0.50 1 d PD . .
F28 F 0.5868(17) 0.5301(4) 0.7686(17) 0.264(9) Uiso 0.50 1 d PD . .
F29 F 0.613(2) 0.5114(7) 0.921(2) 0.384(18) Uiso 0.50 1 d PD . .
F30 F 0.5130(14) 0.4948(3) 0.8028(14) 0.204(6) Uiso 0.50 1 d PD . .
O91A O 0.3314(7) 0.42084(18) 0.8728(7) 0.088(2) Uiso 0.50 1 d P . .
O91B O 0.3097(10) 0.4387(3) 0.8584(10) 0.127(4) Uiso 0.50 1 d P . .
O92A O 0.3662(8) 0.3346(2) 1.0387(8) 0.100(3) Uiso 0.50 1 d P . .
O92B O 0.3681(14) 0.3191(4) 1.0555(15) 0.176(6) Uiso 0.50 1 d P . .
O93A O 0.5340(8) 0.3248(2) -0.1350(8) 0.099(3) Uiso 0.50 1 d P . .
O93B O 0.5320(11) 0.3076(3) -0.1445(11) 0.138(4) Uiso 0.50 1 d P . .
O94A O 0.8106(16) 0.4661(4) 0.2982(17) 0.191(7) Uiso 0.50 1 d P . .
O94B O 0.8321(17) 0.4795(4) 0.3668(19) 0.207(8) Uiso 0.50 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
C2 N1 C6 121.5(6) . . ?
C2 N1 C40 119.2(7) . . ?
C6 N1 C40 119.1(7) . . ?
N1 C2 C3 124.9(7) . . ?
N1 C2 H2A 117.6 . . ?
C3 C2 H2A 117.6 . . ?
C4 C3 C2 116.6(8) . . ?
C4 C3 H3A 121.7 . . ?
C2 C3 H3A 121.7 . . ?
C5 C4 C3 117.3(7) . . ?
C5 C4 C7 122.4(6) . . ?
C3 C4 C7 120.2(7) . . ?
C4 C5 C6 120.8(7) . . ?
C4 C5 H5A 119.6 . . ?
C6 C5 H5A 119.6 . . ?
N1 C6 C5 118.3(7) . . ?
N1 C6 H6A 120.9 . . ?
C5 C6 H6A 120.9 . . ?
C8 C7 C12 116.2(6) . . ?
C8 C7 C4 122.1(6) . . ?
C12 C7 C4 121.7(6) . . ?
C7 C8 C9 120.5(7) . . ?
C7 C8 H8A 119.7 . . ?
C9 C8 H8A 119.7 . . ?
N10 C9 C8 119.3(7) . . ?
N10 C9 H9A 120.3 . . ?
C8 C9 H9A 120.3 . . ?
C9 N10 C11 123.0(6) . . ?
C9 N10 C13 119.0(7) . . ?
C11 N10 C13 118.0(7) . . ?
N10 C11 C12 120.0(7) . . ?
N10 C11 H11A 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C11 C12 C7 120.6(7) . . ?
C11 C12 H12A 119.7 . . ?
C7 C12 H12A 119.7 . . ?
N10 C13 C14 107.5(6) . . ?
N10 C13 H13A 110.2 . . ?
C14 C13 H13A 110.2 . . ?
N10 C13 H13B 110.2 . . ?
C14 C13 H13B 110.2 . . ?
H13A C13 H13B 108.5 . . ?
C18 C14 C15 119.9(8) . . ?
C18 C14 C13 121.0(8) . . ?
C15 C14 C13 119.1(9) . . ?
C16 C15 C14 119.8(9) . . ?
C16 C15 H15A 120.1 . . ?
C14 C15 H15A 120.1 . . ?
C41 C16 C17 119.8(11) . . ?
C41 C16 C15 122.1(11) . . ?
C17 C16 C15 117.8(9) . . ?
C19 C17 C16 120.3(9) . . ?
C19 C17 C20 118.6(10) . . ?
C16 C17 C20 121.0(10) . . ?
C14 C18 C19 119.9(8) . . ?
C14 C18 H18A 120.0 . . ?
C19 C18 H18A 120.0 . . ?
C18 C19 C17 121.7(9) . . ?
C18 C19 H19A 119.2 . . ?
C17 C19 H19A 119.2 . . ?
N21 C20 C17 107.5(5) . . ?
N21 C20 H20A 110.2 . . ?
C17 C20 H20A 110.2 . . ?
N21 C20 H20B 110.2 . . ?
C17 C20 H20B 110.2 . . ?
H20A C20 H20B 108.5 . . ?
C22 N21 C26 120.3(7) . . ?
C22 N21 C20 121.4(7) . . ?
C26 N21 C20 118.1(8) . . ?
N21 C22 C23 119.9(7) . . ?
N21 C22 H22A 120.1 . . ?
C23 C22 H22A 120.1 . . ?
C22 C23 C24 120.5(8) . . ?
C22 C23 H23A 119.7 . . ?
C24 C23 H23A 119.7 . . ?
C25 C24 C23 117.4(7) . . ?
C25 C24 C27 124.4(6) . . ?
C23 C24 C27 118.2(7) . . ?
C24 C25 C26 119.7(8) . . ?
C24 C25 H25A 120.2 . . ?
C26 C25 H25A 120.2 . . ?
N21 C26 C25 122.0(8) . . ?
N21 C26 H26A 119.0 . . ?
C25 C26 H26A 119.0 . . ?
C32 C27 C28 119.2(7) . . ?
C32 C27 C24 117.5(7) . . ?
C28 C27 C24 123.1(6) . . ?
C29 C28 C27 117.2(7) . . ?
C29 C28 H28A 121.4 . . ?
C27 C28 H28A 121.4 . . ?
N30 C29 C28 123.6(7) . . ?
N30 C29 H29A 118.2 . . ?
C28 C29 H29A 118.2 . . ?
C31 N30 C29 120.2(7) . . ?
C31 N30 C33 121.3(7) . . ?
C29 N30 C33 117.6(8) . . ?
N30 C31 C32 119.9(7) . . ?
N30 C31 H31A 120.1 . . ?
C32 C31 H31A 120.1 . . ?
C27 C32 C31 119.9(8) . . ?
C27 C32 H32A 120.0 . . ?
C31 C32 H32A 120.0 . . ?
N30 C33 C34 109.9(6) . . ?
N30 C33 H33A 109.7 . . ?
C34 C33 H33A 109.7 . . ?
N30 C33 H33B 109.7 . . ?
C34 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
C39 C34 C35 122.1(8) . . ?
C39 C34 C33 121.9(9) . . ?
C35 C34 C33 115.8(9) . . ?
C34 C35 C36 118.9(9) . . ?
C34 C35 H35A 120.6 . . ?
C36 C35 H35A 120.6 . . ?
C37 C36 C35 117.4(9) . . ?
C37 C36 H36A 121.3 . . ?
C35 C36 H36A 121.3 . . ?
C38 C37 C36 122.3(7) . . ?
C38 C37 C40 118.8(9) . . ?
C36 C37 C40 118.5(9) . . ?
C37 C38 C39 119.9(8) . . ?
C37 C38 H38A 120.1 . . ?
C39 C38 H38A 120.1 . . ?
C38 C39 C34 119.4(9) . . ?
C38 C39 H39A 120.3 . . ?
C34 C39 H39A 120.3 . . ?
N1 C40 C37 108.7(5) . . ?
N1 C40 H40A 109.9 . . ?
C37 C40 H40A 109.9 . . ?
N1 C40 H40B 109.9 . . ?
C37 C40 H40B 109.9 . . ?
H40A C40 H40B 108.3 . . ?
O41 C41 O42 114.5(16) . . ?
O41 C41 C16 134.3(14) . . ?
O42 C41 C16 111.2(13) . . ?
C41 O42 C43 109.8(15) . . ?
C44 C43 O42 103.3(16) . . ?
C44 C43 H43A 111.1 . . ?
O42 C43 H43A 111.1 . . ?
C44 C43 H43B 111.1 . . ?
O42 C43 H43B 111.1 . . ?
H43A C43 H43B 109.1 . . ?
C45 C44 C43 172(3) . . ?
C44 C45 H45 180.0 . . ?
C46 S46 C89 97.0(5) . . ?
C47 C46 C48 115.6(12) . . ?
C47 C46 S46 118.4(8) . . ?
C48 C46 S46 124.7(10) . . ?
C47 S47 C89 95.2(5) . . ?
C46 C47 S47 114.6(8) . . ?
C46 C47 H47A 122.7 . . ?
S47 C47 H47A 122.7 . . ?
O49 C48 C46 106.7(14) . . ?
O49 C48 H48A 110.4 . . ?
C46 C48 H48A 110.4 . . ?
O49 C48 H48B 110.4 . . ?
C46 C48 H48B 110.4 . . ?
H48A C48 H48B 108.6 . . ?
C48 O49 C50 118.7(18) . . ?
O49 C50 C51 114.8(13) . . ?
O49 C50 H50A 108.6 . . ?
C51 C50 H50A 108.6 . . ?
O49 C50 H50B 108.6 . . ?
C51 C50 H50B 108.6 . . ?
H50A C50 H50B 107.5 . . ?
C50 C51 O52 103.5(9) . . ?
C50 C51 H51A 111.1 . . ?
O52 C51 H51A 111.1 . . ?
C50 C51 H51B 111.1 . . ?
O52 C51 H51B 111.1 . . ?
H51A C51 H51B 109.0 . . ?
C53 O52 C51 121.9(12) . . ?
O52 C53 C54 139.3(15) . . ?
O52 C53 H53A 102.3 . . ?
C54 C53 H53A 102.3 . . ?
O52 C53 H53B 102.3 . . ?
C54 C53 H53B 102.3 . . ?
H53A C53 H53B 104.8 . . ?
C53 C54 O55 118.2(15) . . ?
C53 C54 H54A 107.8 . . ?
O55 C54 H54A 107.8 . . ?
C53 C54 H54B 107.8 . . ?
O55 C54 H54B 107.8 . . ?
H54A C54 H54B 107.1 . . ?
C54 O55 C56 114.2(11) . . ?
C57 C56 O55 112.6(10) . . ?
C57 C56 H56A 109.1 . . ?
O55 C56 H56A 109.1 . . ?
C57 C56 H56B 109.1 . . ?
O55 C56 H56B 109.1 . . ?
H56A C56 H56B 107.8 . . ?
C56 C57 O58 113.7(10) . . ?
C56 C57 H57A 108.8 . . ?
O58 C57 H57A 108.8 . . ?
C56 C57 H57B 108.8 . . ?
O58 C57 H57B 108.8 . . ?
H57A C57 H57B 107.7 . . ?
C57 O58 C59 113.6(8) . . ?
O58 C59 C60 106.9(7) . . ?
O58 C59 H59A 110.3 . . ?
C60 C59 H59A 110.3 . . ?
O58 C59 H59B 110.3 . . ?
C60 C59 H59B 110.3 . . ?
H59A C59 H59B 108.6 . . ?
O61 C60 C59 105.3(9) . . ?
O61 C60 H60A 110.7 . . ?
C59 C60 H60A 110.7 . . ?
O61 C60 H60B 110.7 . . ?
C59 C60 H60B 110.7 . . ?
H60A C60 H60B 108.8 . . ?
C62 O61 C60 116.8(8) . . ?
C63 C62 O61 124.6(8) . . ?
C63 C62 C71 121.7(8) . . ?
O61 C62 C71 113.6(8) . . ?
C62 C63 C64 121.8(8) . . ?
C62 C63 H63A 119.1 . . ?
C64 C63 H63A 119.1 . . ?
C65 C64 C63 115.1(9) . . ?
C65 C64 H64A 122.4 . . ?
C63 C64 H64A 122.4 . . ?
C64 C65 C66 124.0(10) . . ?
C64 C65 H65A 118.0 . . ?
C66 C65 H65A 118.0 . . ?
C71 C66 C65 119.6(7) . . ?
C71 C66 C67 120.5(10) . . ?
C65 C66 C67 119.9(9) . . ?
O72 C67 C68 126.2(9) . . ?
O72 C67 C66 114.8(10) . . ?
C68 C67 C66 119.1(9) . . ?
C69 C68 C67 119.2(9) . . ?
C69 C68 H68A 120.4 . . ?
C67 C68 H68A 120.4 . . ?
C68 C69 C70 122.3(11) . . ?
C68 C69 H69A 118.8 . . ?
C70 C69 H69A 118.8 . . ?
C71 C70 C69 119.0(11) . . ?
C71 C70 H70A 120.5 . . ?
C69 C70 H70A 120.5 . . ?
C66 C71 C70 120.0(8) . . ?
C66 C71 C62 117.6(9) . . ?
C70 C71 C62 122.4(8) . . ?
C67 O72 C73 118.0(8) . . ?
O72 C73 C74 106.7(8) . . ?
O72 C73 H73A 110.4 . . ?
C74 C73 H73A 110.4 . . ?
O72 C73 H73B 110.4 . . ?
C74 C73 H73B 110.4 . . ?
H73A C73 H73B 108.6 . . ?
O75 C74 C73 110.2(9) . . ?
O75 C74 H74A 109.6 . . ?
C73 C74 H74A 109.6 . . ?
O75 C74 H74B 109.6 . . ?
C73 C74 H74B 109.6 . . ?
H74A C74 H74B 108.1 . . ?
C76 O75 C74 104.2(10) . . ?
O75 C76 C77 106.7(12) . . ?
O75 C76 H76A 110.4 . . ?
C77 C76 H76A 110.4 . . ?
O75 C76 H76B 110.4 . . ?
C77 C76 H76B 110.4 . . ?
H76A C76 H76B 108.6 . . ?
O78 C77 C76 109.3(13) . . ?
O78 C77 H77A 109.8 . . ?
C76 C77 H77A 109.8 . . ?
O78 C77 H77B 109.8 . . ?
C76 C77 H77B 109.8 . . ?
H77A C77 H77B 108.3 . . ?
C77 O78 C79 115.3(16) . . ?
O78 C79 C80 107.7(17) . . ?
O78 C79 H79A 110.2 . . ?
C80 C79 H79A 110.2 . . ?
O78 C79 H79B 110.2 . . ?
C80 C79 H79B 110.2 . . ?
H79A C79 H79B 108.5 . . ?
O81 C80 C79 115.6(18) . . ?
O81 C80 H80A 108.4 . . ?
C79 C80 H80A 108.4 . . ?
O81 C80 H80B 108.4 . . ?
C79 C80 H80B 108.4 . . ?
H80A C80 H80B 107.4 . . ?
C82 O81 C80 112.6(14) . . ?
O81 C82 C83 106.7(17) . . ?
O81 C82 H82A 110.4 . . ?
C83 C82 H82A 110.4 . . ?
O81 C82 H82B 110.4 . . ?
C83 C82 H82B 110.4 . . ?
H82A C82 H82B 108.6 . . ?
O84 C83 C82 108(2) . . ?
O84 C83 H83A 110.1 . . ?
C82 C83 H83A 110.1 . . ?
O84 C83 H83B 110.1 . . ?
C82 C83 H83B 110.1 . . ?
H83A C83 H83B 108.4 . . ?
C83 O84 C85 114.3(18) . . ?
O84 C85 C86 92.4(15) . . ?
O84 C85 H85A 113.2 . . ?
C86 C85 H85A 113.2 . . ?
O84 C85 H85B 113.2 . . ?
C86 C85 H85B 113.2 . . ?
H85A C85 H85B 110.6 . . ?
C88 S86 C86 94.9(6) . . ?
C87 C86 C85 129.5(12) . . ?
C87 C86 S86 113.5(9) . . ?
C85 C86 S86 111.3(14) . . ?
C87 S87 C88 90.5(6) . . ?
C86 C87 S87 123.0(10) . . ?
C86 C87 H87A 118.5 . . ?
S87 C87 H87A 118.5 . . ?
C89 C88 S86 122.7(6) . . ?
C89 C88 S87 120.2(6) . . ?
S86 C88 S87 117.0(6) . . ?
C88 C89 S47 122.0(6) . . ?
C88 C89 S46 123.3(6) . . ?
S47 C89 S46 114.5(7) . . ?
F6 P1 F2 93.7(4) . . ?
F6 P1 F1 86.8(4) . . ?
F2 P1 F1 179.4(4) . . ?
F6 P1 F5 93.7(4) . . ?
F2 P1 F5 90.1(3) . . ?
F1 P1 F5 90.1(3) . . ?
F6 P1 F3 175.1(4) . . ?
F2 P1 F3 89.2(4) . . ?
F1 P1 F3 90.2(4) . . ?
F5 P1 F3 90.2(4) . . ?
F6 P1 F4 86.7(5) . . ?
F2 P1 F4 89.5(4) . . ?
F1 P1 F4 90.3(4) . . ?
F5 P1 F4 179.5(5) . . ?
F3 P1 F4 89.4(5) . . ?
F12 P2 F10 97.4(6) . . ?
F12 P2 F9 161.3(6) . . ?
F10 P2 F9 93.2(5) . . ?
F12 P2 F7 77.0(6) . . ?
F10 P2 F7 168.4(5) . . ?
F9 P2 F7 89.6(5) . . ?
F12 P2 F8 86.5(6) . . ?
F10 P2 F8 93.9(5) . . ?
F9 P2 F8 108.2(5) . . ?
F7 P2 F8 95.9(5) . . ?
F12 P2 F11 81.7(7) . . ?
F10 P2 F11 85.2(6) . . ?
F9 P2 F11 84.0(5) . . ?
F7 P2 F11 83.9(6) . . ?
F8 P2 F11 167.9(7) . . ?
F15 P3 F13 174.7(8) . . ?
F15 P3 F16 89.1(8) . . ?
F13 P3 F16 95.9(8) . . ?
F15 P3 F17 87.3(7) . . ?
F13 P3 F17 91.2(7) . . ?
F16 P3 F17 88.6(8) . . ?
F15 P3 F18 94.8(10) . . ?
F13 P3 F18 80.0(9) . . ?
F16 P3 F18 171.2(11) . . ?
F17 P3 F18 83.8(9) . . ?
F15 P3 F14 92.7(8) . . ?
F13 P3 F14 88.6(7) . . ?
F16 P3 F14 93.4(9) . . ?
F17 P3 F14 178.0(9) . . ?
F18 P3 F14 94.3(10) . . ?
F23 P4 F20 98.1(8) . . ?
F23 P4 F21 90.7(11) . . ?
F20 P4 F21 95.9(9) . . ?
F23 P4 F19 174.4(11) . . ?
F20 P4 F19 78.9(9) . . ?
F21 P4 F19 94.3(12) . . ?
F23 P4 F22 90.0(8) . . ?
F20 P4 F22 170.0(10) . . ?
F21 P4 F22 89.8(9) . . ?
F19 P4 F22 92.5(9) . . ?
F23 P4 F24 88.8(18) . . ?
F20 P4 F24 87.4(9) . . ?
F21 P4 F24 176.7(11) . . ?
F19 P4 F24 86.3(19) . . ?
F22 P4 F24 86.9(9) . . ?
P4 F23 F30 121.8(11) . . ?
F26 P5 F25 105.3(13) . . ?
F26 P5 F28 177.9(13) . . ?
F25 P5 F28 75.2(12) . . ?
F26 P5 F29 85.0(15) . . ?
F25 P5 F29 101.4(18) . . ?
F28 P5 F29 92.9(12) . . ?
F26 P5 F30 82.3(12) . . ?
F25 P5 F30 172.4(12) . . ?
F28 P5 F30 97.3(12) . . ?
F29 P5 F30 79.5(17) . . ?
F26 P5 F27 91.8(10) . . ?
F25 P5 F27 99.1(13) . . ?
F28 P5 F27 90.1(13) . . ?
F29 P5 F27 159.4(19) . . ?
F30 P5 F27 79.8(12) . . ?
P5 F30 F23 156.3(14) . . ?
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
N1 C2 1.256(9) . ?
N1 C6 1.332(10) . ?
N1 C40 1.519(9) . ?
C2 C3 1.403(11) . ?
C2 H2A 0.9500 . ?
C3 C4 1.395(10) . ?
C3 H3A 0.9500 . ?
C4 C5 1.387(10) . ?
C4 C7 1.462(8) . ?
C5 C6 1.410(10) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C8 1.364(10) . ?
C7 C12 1.435(9) . ?
C8 C9 1.434(10) . ?
C8 H8A 0.9500 . ?
C9 N10 1.304(9) . ?
C9 H9A 0.9500 . ?
N10 C11 1.325(10) . ?
N10 C13 1.497(9) . ?
C11 C12 1.372(9) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.484(11) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C18 1.364(11) . ?
C14 C15 1.434(12) . ?
C15 C16 1.424(12) . ?
C15 H15A 0.9500 . ?
C16 C41 1.383(19) . ?
C16 C17 1.415(13) . ?
C17 C19 1.383(13) . ?
C17 C20 1.558(12) . ?
C18 C19 1.390(11) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C20 N21 1.514(10) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
N21 C22 1.317(10) . ?
N21 C26 1.335(10) . ?
C22 C23 1.363(11) . ?
C22 H22A 0.9500 . ?
C23 C24 1.453(11) . ?
C23 H23A 0.9500 . ?
C24 C25 1.305(11) . ?
C24 C27 1.493(10) . ?
C25 C26 1.406(11) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 C32 1.374(10) . ?
C27 C28 1.418(10) . ?
C28 C29 1.362(10) . ?
C28 H28A 0.9500 . ?
C29 N30 1.346(11) . ?
C29 H29A 0.9500 . ?
N30 C31 1.331(10) . ?
N30 C33 1.488(10) . ?
C31 C32 1.408(10) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 C34 1.527(10) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C39 1.383(13) . ?
C34 C35 1.391(12) . ?
C35 C36 1.416(11) . ?
C35 H35A 0.9500 . ?
C36 C37 1.417(13) . ?
C36 H36A 0.9500 . ?
C37 C38 1.366(11) . ?
C37 C40 1.518(11) . ?
C38 C39 1.381(11) . ?
C38 H38A 0.9500 . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 O41 1.209(16) . ?
C41 O42 1.368(15) . ?
O42 C43 1.467(15) . ?
C43 C44 1.435(17) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.230(18) . ?
C45 H45 0.9500 . ?
S46 C46 1.548(15) . ?
S46 C89 1.766(9) . ?
C46 C47 1.530(13) . ?
C46 C48 1.556(14) . ?
S47 C47 1.662(13) . ?
S47 C89 1.759(9) . ?
C47 H47A 0.9500 . ?
C48 O49 1.27(2) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
O49 C50 1.302(16) . ?
C50 C51 1.52(2) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 O52 1.591(17) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
O52 C53 1.170(19) . ?
C53 C54 1.37(2) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 O55 1.394(16) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
O55 C56 1.419(13) . ?
C56 C57 1.423(14) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 O58 1.453(13) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
O58 C59 1.477(12) . ?
C59 C60 1.555(14) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 O61 1.436(10) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
O61 C62 1.356(9) . ?
C62 C63 1.310(12) . ?
C62 C71 1.425(12) . ?
C63 C64 1.469(12) . ?
C63 H63A 0.9500 . ?
C64 C65 1.348(11) . ?
C64 H64A 0.9500 . ?
C65 C66 1.394(13) . ?
C65 H65A 0.9500 . ?
C66 C71 1.385(12) . ?
C66 C67 1.447(12) . ?
C67 O72 1.371(11) . ?
C67 C68 1.388(14) . ?
C68 C69 1.391(16) . ?
C68 H68A 0.9500 . ?
C69 C70 1.401(14) . ?
C69 H69A 0.9500 . ?
C70 C71 1.399(12) . ?
C70 H70A 0.9500 . ?
O72 C73 1.447(9) . ?
C73 C74 1.530(13) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 O75 1.474(11) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
O75 C76 1.455(13) . ?
C76 C77 1.462(16) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 O78 1.415(14) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
O78 C79 1.434(19) . ?
C79 C80 1.480(18) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 O81 1.456(14) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
O81 C82 1.453(12) . ?
C82 C83 1.466(17) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 O84 1.422(17) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
O84 C85 1.483(16) . ?
C85 C86 1.63(3) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
S86 C88 1.685(9) . ?
S86 C86 1.760(12) . ?
C86 C87 1.287(18) . ?
S87 C87 1.714(13) . ?
S87 C88 1.771(9) . ?
C87 H87A 0.9500 . ?
C88 C89 1.367(13) . ?
P1 F6 1.563(7) . ?
P1 F2 1.561(7) . ?
P1 F1 1.580(7) . ?
P1 F5 1.587(5) . ?
P1 F3 1.590(8) . ?
P1 F4 1.589(9) . ?
P2 F12 1.556(11) . ?
P2 F10 1.559(7) . ?
P2 F9 1.563(8) . ?
P2 F7 1.578(8) . ?
P2 F8 1.585(9) . ?
P2 F11 1.686(12) . ?
P3 F15 1.573(11) . ?
P3 F13 1.561(10) . ?
P3 F16 1.572(14) . ?
P3 F17 1.577(11) . ?
P3 F18 1.597(15) . ?
P3 F14 1.607(13) . ?
P4 F23 1.574(12) . ?
P4 F20 1.581(12) . ?
P4 F21 1.578(15) . ?
P4 F19 1.586(15) . ?
P4 F22 1.601(13) . ?
P4 F24 1.628(16) . ?
F23 F30 1.657(19) . ?
P5 F26 1.525(16) . ?
P5 F25 1.535(15) . ?
P5 F28 1.541(16) . ?
P5 F29 1.551(18) . ?
P5 F30 1.558(14) . ?
P5 F27 1.557(16) . ?
O91A O91B 1.029(13) . ?
O92A O92B 0.880(19) . ?
O93A O93B 0.953(13) . ?
O94A O94B 1.15(2) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N1 C2 C3 -5.2(11) . . . . ?
C40 N1 C2 C3 169.3(6) . . . . ?
N1 C2 C3 C4 2.4(11) . . . . ?
C2 C3 C4 C5 4.5(9) . . . . ?
C2 C3 C4 C7 -173.3(6) . . . . ?
C3 C4 C5 C6 -8.5(10) . . . . ?
C7 C4 C5 C6 169.2(6) . . . . ?
C2 N1 C6 C5 0.9(10) . . . . ?
C40 N1 C6 C5 -173.6(6) . . . . ?
C4 C5 C6 N1 6.1(11) . . . . ?
C5 C4 C7 C8 174.7(6) . . . . ?
C3 C4 C7 C8 -7.5(10) . . . . ?
C5 C4 C7 C12 -7.2(9) . . . . ?
C3 C4 C7 C12 170.5(6) . . . . ?
C12 C7 C8 C9 -2.2(9) . . . . ?
C4 C7 C8 C9 176.0(6) . . . . ?
C7 C8 C9 N10 -2.8(10) . . . . ?
C8 C9 N10 C11 7.0(9) . . . . ?
C8 C9 N10 C13 -171.9(6) . . . . ?
C9 N10 C11 C12 -5.7(9) . . . . ?
C13 N10 C11 C12 173.2(6) . . . . ?
N10 C11 C12 C7 0.2(9) . . . . ?
C8 C7 C12 C11 3.5(9) . . . . ?
C4 C7 C12 C11 -174.7(6) . . . . ?
C9 N10 C13 C14 93.8(9) . . . . ?
C11 N10 C13 C14 -85.2(8) . . . . ?
N10 C13 C14 C18 83.8(9) . . . . ?
N10 C13 C14 C15 -98.1(8) . . . . ?
C18 C14 C15 C16 -9.5(10) . . . . ?
C13 C14 C15 C16 172.3(6) . . . . ?
C14 C15 C16 C41 178.4(9) . . . . ?
C14 C15 C16 C17 4.7(10) . . . . ?
C41 C16 C17 C19 -173.4(9) . . . . ?
C15 C16 C17 C19 0.4(11) . . . . ?
C41 C16 C17 C20 10.2(12) . . . . ?
C15 C16 C17 C20 -176.0(6) . . . . ?
C15 C14 C18 C19 8.9(10) . . . . ?
C13 C14 C18 C19 -172.9(6) . . . . ?
C14 C18 C19 C17 -3.7(11) . . . . ?
C16 C17 C19 C18 -1.0(11) . . . . ?
C20 C17 C19 C18 175.4(6) . . . . ?
C19 C17 C20 N21 -80.4(9) . . . . ?
C16 C17 C20 N21 96.1(9) . . . . ?
C17 C20 N21 C22 84.3(10) . . . . ?
C17 C20 N21 C26 -91.3(9) . . . . ?
C26 N21 C22 C23 3.7(11) . . . . ?
C20 N21 C22 C23 -171.8(7) . . . . ?
N21 C22 C23 C24 1.1(12) . . . . ?
C22 C23 C24 C25 -4.6(10) . . . . ?
C22 C23 C24 C27 172.2(7) . . . . ?
C23 C24 C25 C26 3.1(11) . . . . ?
C27 C24 C25 C26 -173.4(6) . . . . ?
C22 N21 C26 C25 -5.3(11) . . . . ?
C20 N21 C26 C25 170.4(7) . . . . ?
C24 C25 C26 N21 1.6(12) . . . . ?
C25 C24 C27 C32 8.8(10) . . . . ?
C23 C24 C27 C32 -167.7(6) . . . . ?
C25 C24 C27 C28 -175.9(7) . . . . ?
C23 C24 C27 C28 7.5(9) . . . . ?
C32 C27 C28 C29 0.6(10) . . . . ?
C24 C27 C28 C29 -174.6(6) . . . . ?
C27 C28 C29 N30 -0.4(10) . . . . ?
C28 C29 N30 C31 0.4(10) . . . . ?
C28 C29 N30 C33 170.1(6) . . . . ?
C29 N30 C31 C32 -0.5(10) . . . . ?
C33 N30 C31 C32 -169.9(6) . . . . ?
C28 C27 C32 C31 -0.8(9) . . . . ?
C24 C27 C32 C31 174.6(6) . . . . ?
N30 C31 C32 C27 0.8(10) . . . . ?
C31 N30 C33 C34 77.6(10) . . . . ?
C29 N30 C33 C34 -92.0(9) . . . . ?
N30 C33 C34 C39 -79.5(10) . . . . ?
N30 C33 C34 C35 95.6(9) . . . . ?
C39 C34 C35 C36 -1.3(11) . . . . ?
C33 C34 C35 C36 -176.4(6) . . . . ?
C34 C35 C36 C37 2.6(10) . . . . ?
C35 C36 C37 C38 -1.2(10) . . . . ?
C35 C36 C37 C40 171.2(6) . . . . ?
C36 C37 C38 C39 -1.5(10) . . . . ?
C40 C37 C38 C39 -174.0(6) . . . . ?
C37 C38 C39 C34 2.8(11) . . . . ?
C35 C34 C39 C38 -1.4(12) . . . . ?
C33 C34 C39 C38 173.4(7) . . . . ?
C2 N1 C40 C37 -84.0(9) . . . . ?
C6 N1 C40 C37 90.7(9) . . . . ?
C38 C37 C40 N1 80.4(8) . . . . ?
C36 C37 C40 N1 -92.4(8) . . . . ?
C17 C16 C41 O41 -22(2) . . . . ?
C15 C16 C41 O41 164.1(15) . . . . ?
C17 C16 C41 O42 159.6(10) . . . . ?
C15 C16 C41 O42 -14.0(15) . . . . ?
O41 C41 O42 C43 -10.6(19) . . . . ?
C16 C41 O42 C43 167.8(12) . . . . ?
C41 O42 C43 C44 -172.3(15) . . . . ?
C89 S46 C46 C47 -1.0(10) . . . . ?
C89 S46 C46 C48 165.9(15) . . . . ?
C48 C46 C47 S47 -170.3(13) . . . . ?
S46 C46 C47 S47 -2.3(13) . . . . ?
C89 S47 C47 C46 4.0(9) . . . . ?
C47 C46 C48 O49 -129.7(15) . . . . ?
S46 C46 C48 O49 63(2) . . . . ?
C46 C48 O49 C50 62(2) . . . . ?
C48 O49 C50 C51 145.6(13) . . . . ?
O49 C50 C51 O52 91.0(16) . . . . ?
C50 C51 O52 C53 -175.9(19) . . . . ?
C51 O52 C53 C54 151(3) . . . . ?
O52 C53 C54 O55 12(6) . . . . ?
C53 C54 O55 C56 156(2) . . . . ?
C54 O55 C56 C57 163.4(16) . . . . ?
O55 C56 C57 O58 73.1(15) . . . . ?
C56 C57 O58 C59 88.6(12) . . . . ?
C57 O58 C59 C60 -155.3(7) . . . . ?
O58 C59 C60 O61 72.4(8) . . . . ?
C59 C60 O61 C62 -176.3(6) . . . . ?
C60 O61 C62 C63 -8.4(10) . . . . ?
C60 O61 C62 C71 174.2(6) . . . . ?
O61 C62 C63 C64 178.2(6) . . . . ?
C71 C62 C63 C64 -4.5(11) . . . . ?
C62 C63 C64 C65 3.6(10) . . . . ?
C63 C64 C65 C66 -2.1(11) . . . . ?
C64 C65 C66 C71 1.4(12) . . . . ?
C64 C65 C66 C67 -177.8(7) . . . . ?
C71 C66 C67 O72 178.2(6) . . . . ?
C65 C66 C67 O72 -2.7(10) . . . . ?
C71 C66 C67 C68 -1.4(10) . . . . ?
C65 C66 C67 C68 177.8(7) . . . . ?
O72 C67 C68 C69 -177.4(7) . . . . ?
C66 C67 C68 C69 2.1(11) . . . . ?
C67 C68 C69 C70 -2.0(13) . . . . ?
C68 C69 C70 C71 1.0(12) . . . . ?
C65 C66 C71 C70 -178.8(7) . . . . ?
C67 C66 C71 C70 0.4(11) . . . . ?
C65 C66 C71 C62 -1.9(10) . . . . ?
C67 C66 C71 C62 177.3(6) . . . . ?
C69 C70 C71 C66 -0.2(11) . . . . ?
C69 C70 C71 C62 -176.9(7) . . . . ?
C63 C62 C71 C66 3.6(10) . . . . ?
O61 C62 C71 C66 -178.9(6) . . . . ?
C63 C62 C71 C70 -179.6(7) . . . . ?
O61 C62 C71 C70 -2.1(10) . . . . ?
C68 C67 O72 C73 -4.3(11) . . . . ?
C66 C67 O72 C73 176.2(6) . . . . ?
C67 O72 C73 C74 167.6(7) . . . . ?
O72 C73 C74 O75 62.6(10) . . . . ?
C73 C74 O75 C76 -154.8(12) . . . . ?
C74 O75 C76 C77 168.9(13) . . . . ?
O75 C76 C77 O78 66.4(19) . . . . ?
C76 C77 O78 C79 139.3(16) . . . . ?
C77 O78 C79 C80 69(2) . . . . ?
O78 C79 C80 O81 66(2) . . . . ?
C79 C80 O81 C82 -176.5(16) . . . . ?
C80 O81 C82 C83 -155.1(15) . . . . ?
O81 C82 C83 O84 -73(2) . . . . ?
C82 C83 O84 C85 -157.7(19) . . . . ?
C83 O84 C85 C86 166(2) . . . . ?
O84 C85 C86 C87 -127(2) . . . . ?
O84 C85 C86 S86 81.2(15) . . . . ?
C88 S86 C86 C87 8.3(15) . . . . ?
C88 S86 C86 C85 164.5(11) . . . . ?
C85 C86 C87 S87 -163.9(15) . . . . ?
S86 C86 C87 S87 -13(2) . . . . ?
C88 S87 C87 C86 10.1(16) . . . . ?
C86 S86 C88 C89 179.3(8) . . . . ?
C86 S86 C88 S87 -1.9(7) . . . . ?
C87 S87 C88 C89 175.8(8) . . . . ?
C87 S87 C88 S86 -3.1(7) . . . . ?
S86 C88 C89 S47 -3.2(9) . . . . ?
S87 C88 C89 S47 177.9(4) . . . . ?
S86 C88 C89 S46 -179.2(4) . . . . ?
S87 C88 C89 S46 2.0(9) . . . . ?
C47 S47 C89 C88 179.0(7) . . . . ?
C47 S47 C89 S46 -4.7(5) . . . . ?
C46 S46 C89 C88 179.9(7) . . . . ?
C46 S46 C89 S47 3.7(6) . . . . ?
F20 P4 F23 F30 114.1(13) . . . . ?
F21 P4 F23 F30 -149.8(13) . . . . ?
F22 P4 F23 F30 -60.0(14) . . . . ?
F24 P4 F23 F30 27.0(15) . . . . ?
F26 P5 F30 F23 64(3) . . . . ?
F28 P5 F30 F23 -119(3) . . . . ?
F29 P5 F30 F23 150(4) . . . . ?
F27 P5 F30 F23 -30(3) . . . . ?
P4 F23 F30 P5 82(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
_platon_squeeze_void_content
1 0.081 0.011 -0.018 33 8 ' '
2 0.909 -0.012 0.020 28 5 ' '
3 0.641 0.021 0.033 22 3 ' '
4 0.297 0.250 0.057 569 120 ' '
5 0.703 0.750 0.006 569 130 ' '
6 0.359 0.979 -0.033 22 5 ' '
7 0.758 0.523 0.173 45 9 ' '
8 0.242 0.023 0.328 45 12 ' '
9 0.081 0.489 0.482 32 8 ' '
10 0.359 0.521 0.467 22 5 ' '
11 0.910 0.512 0.522 29 5 ' '
12 0.641 0.479 0.533 22 3 ' '
13 0.758 0.977 0.672 45 9 ' '
14 0.242 0.477 0.828 45 12 ' '
