#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:44:31 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180153 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/49/7104908.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_7104908
loop_
_publ_author_name
'Li, Ming-Jhe'
'Lai, Chien-Chen'
'Liu, Yi-Hung'
'Peng, Shie-Ming'
'Chiu, Sheng-Hsien'
_publ_section_title
;
 Two guest complexation modes in a cyclotriveratrylene-based molecular
 container.
;
_journal_issue                   39
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5814
_journal_page_last               5816
_journal_paper_doi               10.1039/b906075h
_journal_year                    2009
_chemical_formula_moiety         'C94 H110 F12 N2 O24 P2'
_chemical_formula_sum            'C102 H122 F12 N6 O24 P2'
_chemical_formula_weight         2106.00
_chemical_name_systematic
;
?
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   24.4430(6)
_cell_length_b                   110.268(3)
_cell_length_c                   15.7305(4)
_cell_measurement_reflns_used    11317
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      75.7457
_cell_measurement_theta_min      3.2026
_cell_volume                     42398.0(19)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_computing_data_collection
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1129
_diffrn_reflns_av_sigmaI/netI    0.0851
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       123
_diffrn_reflns_limit_k_min       -132
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            70292
_diffrn_reflns_theta_full        67.99
_diffrn_reflns_theta_max         67.99
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    1.182
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cubes
_exptl_crystal_F_000             17696
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(5)
_refine_ls_extinction_coef       0.000048(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.337
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1277
_refine_ls_number_reflns         16751
_refine_ls_number_restraints     230
_refine_ls_restrained_S_all      1.384
_refine_ls_R_factor_all          0.1689
_refine_ls_R_factor_gt           0.1111
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2548
_refine_ls_wR_factor_ref         0.2722
_reflns_number_gt                8010
_reflns_number_total             16751
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b906075h.txt
_cod_data_source_block           ic13146
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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      Fdd2
_cod_database_code               7104908
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'
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
O1 O 0.0536(2) 0.03921(6) -0.0345(4) 0.0698(16) Uani 1 1 d . . .
O2 O 0.0844(3) 0.01513(9) 0.0017(6) 0.122(3) Uani 1 1 d . . .
O3 O 0.1365(3) -0.00426(7) 0.0953(5) 0.097(2) Uani 1 1 d . . .
O4 O 0.1962(3) 0.01000(6) 0.2137(5) 0.092(2) Uani 1 1 d . . .
O5 O 0.0024(2) 0.05279(5) 0.0711(4) 0.0731(18) Uani 1 1 d . . .
O6 O -0.0497(2) 0.04359(7) 0.2271(4) 0.0752(18) Uani 1 1 d . . .
O7 O 0.0357(2) 0.02941(6) 0.2996(4) 0.0822(19) Uani 1 1 d . . .
O8 O 0.1434(3) 0.02157(6) 0.3283(4) 0.0755(17) Uani 1 1 d . . .
O9 O 0.1349(2) 0.10359(5) 0.2172(4) 0.0691(16) Uani 1 1 d . . .
O10 O 0.1085(3) 0.09894(6) 0.3942(4) 0.0826(19) Uani 1 1 d . . .
O11 O 0.1552(3) 0.08459(7) 0.5268(4) 0.088(2) Uani 1 1 d . . .
O12 O 0.2576(3) 0.07177(6) 0.5141(4) 0.0825(19) Uani 1 1 d . . .
O13 O 0.2282(2) 0.11134(5) 0.1561(4) 0.0725(17) Uani 1 1 d . . .
O14 O 0.3294(5) 0.11684(7) 0.2359(6) 0.141(4) Uani 1 1 d U . .
O15 O 0.3727(3) 0.10163(6) 0.3600(5) 0.087(2) Uani 1 1 d . . .
O16 O 0.3499(2) 0.07891(6) 0.4431(5) 0.093(2) Uani 1 1 d . . .
O17 O 0.3556(3) 0.07488(8) -0.1487(5) 0.102(2) Uani 1 1 d U A .
O18 O 0.4663(3) 0.07279(8) -0.1275(6) 0.130(3) Uani 1 1 d U . .
O19 O 0.5148(3) 0.05977(6) 0.0092(5) 0.088(2) Uani 1 1 d . . .
O20 O 0.4790(3) 0.04127(8) 0.1284(5) 0.103(2) Uani 1 1 d . . .
O21 O 0.3057(3) 0.05454(7) -0.1940(4) 0.0831(19) Uani 1 1 d . . .
O22 O 0.3217(4) 0.02782(8) -0.1571(8) 0.144(4) Uani 1 1 d . . .
O23 O 0.3736(7) 0.01374(9) -0.0452(7) 0.182(4) Uani 1 1 d U . .
O24 O 0.4462(3) 0.01996(9) 0.0852(5) 0.105(3) Uani 1 1 d . . .
N1 N 0.3870(3) 0.04844(7) 0.0008(5) 0.066(2) Uani 1 1 d . . .
N2 N 0.2578(3) 0.08343(8) 0.3019(5) 0.075(2) Uani 1 1 d . . .
C1 C 0.0599(3) 0.05141(9) -0.0460(5) 0.058(2) Uani 1 1 d . . .
C2 C 0.0877(3) 0.05637(9) -0.1133(5) 0.062(2) Uani 1 1 d . . .
H2A H 0.1037 0.0512 -0.1551 0.075 Uiso 1 1 calc R . .
C3 C 0.0927(3) 0.06930(10) -0.1206(5) 0.064(3) Uani 1 1 d . . .
C4 C 0.0663(3) 0.07668(8) -0.0618(5) 0.057(2) Uani 1 1 d . . .
C5 C 0.0368(3) 0.07095(10) 0.0064(5) 0.064(2) Uani 1 1 d . . .
H5A H 0.0189 0.0759 0.0473 0.076 Uiso 1 1 calc R . .
C6 C 0.0337(3) 0.05876(9) 0.0142(5) 0.056(2) Uani 1 1 d . . .
C7 C 0.0746(4) 0.03122(8) -0.0972(5) 0.064(2) Uani 1 1 d . . .
H7A H 0.1150 0.0316 -0.0991 0.076 Uiso 1 1 calc R . .
H7B H 0.0600 0.0333 -0.1541 0.076 Uiso 1 1 calc R . .
C8 C 0.0559(4) 0.01873(10) -0.0709(7) 0.084(3) Uani 1 1 d . . .
H8A H 0.0161 0.0188 -0.0589 0.101 Uiso 1 1 calc R . .
H8B H 0.0626 0.0129 -0.1175 0.101 Uiso 1 1 calc R . .
C9 C 0.0587(5) 0.00737(13) 0.0499(9) 0.110(4) Uani 1 1 d . . .
H9A H 0.0474 0.0003 0.0152 0.132 Uiso 1 1 calc R . .
H9B H 0.0253 0.0112 0.0730 0.132 Uiso 1 1 calc R . .
C10 C 0.0937(5) 0.00306(9) 0.1221(7) 0.084(3) Uani 1 1 d . . .
H10A H 0.1088 0.0102 0.1525 0.101 Uiso 1 1 calc R . .
H10B H 0.0707 -0.0015 0.1627 0.101 Uiso 1 1 calc R . .
C11 C 0.1839(5) 0.00234(12) 0.0750(7) 0.109(4) Uani 1 1 d D . .
H11A H 0.1733 0.0106 0.0576 0.130 Uiso 1 1 calc R . .
H11B H 0.2021 -0.0016 0.0259 0.130 Uiso 1 1 calc R . .
C12 C 0.2225(5) 0.00312(13) 0.1451(7) 0.119(5) Uani 1 1 d D . .
H12A H 0.2564 0.0073 0.1264 0.143 Uiso 1 1 calc R . .
H12B H 0.2323 -0.0051 0.1651 0.143 Uiso 1 1 calc R . .
C13 C -0.0326(4) 0.05979(9) 0.1260(7) 0.088(3) Uani 1 1 d . . .
H13A H -0.0525 0.0660 0.0922 0.105 Uiso 1 1 calc R . .
H13B H -0.0103 0.0640 0.1692 0.105 Uiso 1 1 calc R . .
C14 C -0.0724(4) 0.05164(11) 0.1685(7) 0.092(3) Uani 1 1 d . . .
H14A H -0.1000 0.0567 0.1981 0.110 Uiso 1 1 calc R . .
H14B H -0.0918 0.0469 0.1244 0.110 Uiso 1 1 calc R . .
C15 C -0.0314(4) 0.03251(10) 0.1927(7) 0.087(3) Uani 1 1 d . . .
H15A H 0.0000 0.0339 0.1541 0.104 Uiso 1 1 calc R . .
H15B H -0.0611 0.0286 0.1596 0.104 Uiso 1 1 calc R . .
C16 C -0.0139(4) 0.02418(10) 0.2670(6) 0.083(3) Uani 1 1 d . . .
H16A H -0.0425 0.0240 0.3115 0.100 Uiso 1 1 calc R . .
H16B H -0.0073 0.0158 0.2466 0.100 Uiso 1 1 calc R . .
C17 C 0.0528(4) 0.02301(11) 0.3727(7) 0.092(3) Uani 1 1 d . . .
H17A H 0.0505 0.0142 0.3622 0.110 Uiso 1 1 calc R . .
H17B H 0.0287 0.0250 0.4212 0.110 Uiso 1 1 calc R . .
C18 C 0.1103(4) 0.02642(10) 0.3931(6) 0.078(3) Uani 1 1 d . . .
H18A H 0.1142 0.0354 0.3951 0.094 Uiso 1 1 calc R . .
H18B H 0.1211 0.0231 0.4489 0.094 Uiso 1 1 calc R . .
C19 C 0.2263(4) 0.01384(8) 0.2819(6) 0.066(2) Uani 1 1 d . . .
C20 C 0.2812(4) 0.01135(8) 0.2963(6) 0.070(2) Uani 1 1 d . . .
H20A H 0.3006 0.0065 0.2564 0.084 Uiso 1 1 calc R . .
C21 C 0.3080(4) 0.01564(9) 0.3659(7) 0.074(3) Uani 1 1 d . . .
C22 C 0.2803(3) 0.02298(8) 0.4259(6) 0.064(2) Uani 1 1 d U . .
C23 C 0.2264(3) 0.02498(7) 0.4133(6) 0.060(2) Uani 1 1 d U . .
H23A H 0.2072 0.0298 0.4533 0.071 Uiso 1 1 calc R . .
C24 C 0.1979(3) 0.02032(8) 0.3448(5) 0.060(2) Uani 1 1 d . . .
C25 C 0.0692(3) 0.09022(7) -0.0635(5) 0.055(2) Uani 1 1 d . . .
H25A H 0.0341 0.0936 -0.0423 0.065 Uiso 1 1 calc R . .
H25B H 0.0738 0.0929 -0.1230 0.065 Uiso 1 1 calc R . .
C26 C 0.1151(3) 0.09524(7) -0.0109(6) 0.059(2) Uani 1 1 d . . .
C27 C 0.1059(3) 0.09635(7) 0.0777(6) 0.057(2) Uani 1 1 d . . .
H27A H 0.0728 0.0933 0.1011 0.068 Uiso 1 1 calc R . .
C28 C 0.1442(4) 0.10178(8) 0.1314(6) 0.063(2) Uani 1 1 d . . .
C29 C 0.1938(4) 0.10575(8) 0.0989(7) 0.067(2) Uani 1 1 d . . .
C30 C 0.2055(4) 0.10396(9) 0.0139(7) 0.080(3) Uani 1 1 d . . .
H30A H 0.2406 0.1061 -0.0075 0.096 Uiso 1 1 calc R . .
C31 C 0.1658(3) 0.09892(7) -0.0423(6) 0.059(2) Uani 1 1 d . . .
C32 C 0.1829(4) 0.09769(9) -0.1361(6) 0.074(3) Uani 1 1 d . . .
H32A H 0.1499 0.0983 -0.1723 0.089 Uiso 1 1 calc R . .
H32B H 0.2074 0.1045 -0.1510 0.089 Uiso 1 1 calc R . .
C33 C 0.0832(4) 0.10070(10) 0.2509(6) 0.079(3) Uani 1 1 d . . .
H33A H 0.0786 0.0918 0.2511 0.094 Uiso 1 1 calc R . .
H33B H 0.0545 0.1042 0.2138 0.094 Uiso 1 1 calc R . .
C34 C 0.0760(4) 0.10533(10) 0.3378(6) 0.081(3) Uani 1 1 d . . .
H34A H 0.0859 0.1140 0.3397 0.097 Uiso 1 1 calc R . .
H34B H 0.0371 0.1045 0.3547 0.097 Uiso 1 1 calc R . .
C35 C 0.0964(4) 0.10102(11) 0.4818(6) 0.086(3) Uani 1 1 d . . .
H35A H 0.0925 0.1099 0.4904 0.103 Uiso 1 1 calc R . .
H35B H 0.0605 0.0973 0.4945 0.103 Uiso 1 1 calc R . .
C36 C 0.1345(7) 0.09667(13) 0.5412(8) 0.128(5) Uani 1 1 d . . .
H36A H 0.1173 0.0969 0.5982 0.154 Uiso 1 1 calc R . .
H36B H 0.1660 0.1023 0.5424 0.154 Uiso 1 1 calc R . .
C37 C 0.1858(7) 0.07986(13) 0.5895(7) 0.127(5) Uani 1 1 d . . .
H37A H 0.1619 0.0783 0.6393 0.152 Uiso 1 1 calc R . .
H37B H 0.2134 0.0859 0.6067 0.152 Uiso 1 1 calc R . .
C38 C 0.2127(5) 0.06911(11) 0.5692(8) 0.105(4) Uani 1 1 d . . .
H38A H 0.1871 0.0635 0.5406 0.126 Uiso 1 1 calc R . .
H38B H 0.2262 0.0652 0.6216 0.126 Uiso 1 1 calc R . .
C39 C 0.2714(4) 0.11851(9) 0.1176(7) 0.079(3) Uani 1 1 d . . .
H39A H 0.2559 0.1243 0.0757 0.095 Uiso 1 1 calc R . .
H39B H 0.2979 0.1132 0.0881 0.095 Uiso 1 1 calc R . .
C40 C 0.2980(5) 0.12503(10) 0.1867(8) 0.098(4) Uani 1 1 d . . .
H40A H 0.3220 0.1314 0.1632 0.118 Uiso 1 1 calc R . .
H40B H 0.2700 0.1290 0.2230 0.118 Uiso 1 1 calc R . .
C41 C 0.3429(9) 0.12041(12) 0.3098(12) 0.169(6) Uani 1 1 d U . .
H41A H 0.3088 0.1207 0.3438 0.203 Uiso 1 1 calc R . .
H41B H 0.3556 0.1289 0.3039 0.203 Uiso 1 1 calc R . .
C42 C 0.3821(5) 0.11434(11) 0.3597(9) 0.105(4) Uani 1 1 d . . .
H42A H 0.3805 0.1174 0.4187 0.125 Uiso 1 1 calc R . .
H42B H 0.4191 0.1160 0.3370 0.125 Uiso 1 1 calc R . .
C43 C 0.4079(6) 0.09564(12) 0.4147(10) 0.141(6) Uani 1 1 d . . .
H43A H 0.4003 0.0983 0.4737 0.169 Uiso 1 1 calc R . .
H43B H 0.4460 0.0980 0.4010 0.169 Uiso 1 1 calc R . .
C44 C 0.4028(4) 0.08300(11) 0.4097(10) 0.116(5) Uani 1 1 d . . .
H44A H 0.4327 0.0792 0.4425 0.139 Uiso 1 1 calc R . .
H44B H 0.4064 0.0804 0.3496 0.139 Uiso 1 1 calc R . .
C45 C 0.2957(4) 0.06281(10) 0.4929(6) 0.074(3) Uani 1 1 d . . .
C46 C 0.2850(4) 0.05073(9) 0.5080(5) 0.060(2) Uani 1 1 d . . .
H46A H 0.2514 0.0484 0.5337 0.072 Uiso 1 1 calc R . .
C47 C 0.3230(4) 0.04185(10) 0.4860(6) 0.071(3) Uani 1 1 d . . .
C48 C 0.3724(4) 0.04543(10) 0.4459(6) 0.073(3) Uani 1 1 d . . .
C49 C 0.3820(4) 0.05750(12) 0.4318(7) 0.081(3) Uani 1 1 d . . .
H49A H 0.4154 0.0600 0.4068 0.097 Uiso 1 1 calc R . .
C50 C 0.3445(5) 0.06565(11) 0.4532(7) 0.088(3) Uani 1 1 d . . .
C51 C 0.3075(4) 0.02902(9) 0.5028(6) 0.073(3) Uani 1 1 d . . .
H51A H 0.2820 0.0288 0.5517 0.088 Uiso 1 1 calc R . .
H51B H 0.3407 0.0244 0.5184 0.088 Uiso 1 1 calc R . .
C52 C 0.4188(4) 0.03733(11) 0.4324(7) 0.092(3) Uani 1 1 d . . .
H52A H 0.4168 0.0306 0.4736 0.111 Uiso 1 1 calc R . .
H52B H 0.4531 0.0418 0.4435 0.111 Uiso 1 1 calc R . .
C53 C 0.3686(4) 0.01268(10) 0.3715(7) 0.084(3) Uani 1 1 d . . .
H53A H 0.3745 0.0041 0.3548 0.100 Uiso 1 1 calc R . .
H53B H 0.3810 0.0137 0.4310 0.100 Uiso 1 1 calc R . .
C54 C 0.1243(3) 0.07383(9) -0.1939(5) 0.065(2) Uani 1 1 d . . .
H54A H 0.1101 0.0819 -0.2097 0.078 Uiso 1 1 calc R . .
H54B H 0.1179 0.0683 -0.2428 0.078 Uiso 1 1 calc R . .
C55 C 0.1862(4) 0.07485(10) -0.1792(5) 0.069(3) Uani 1 1 d . A .
C56 C 0.2121(4) 0.08577(9) -0.1557(6) 0.071(3) Uani 1 1 d . . .
C57 C 0.2695(4) 0.08514(11) -0.1454(6) 0.072(3) Uani 1 1 d . A .
H57A H 0.2882 0.0923 -0.1289 0.086 Uiso 1 1 calc R . .
C58 C 0.2987(4) 0.07532(10) -0.1570(6) 0.069(3) Uani 1 1 d . . .
C59 C 0.2728(4) 0.06446(10) -0.1836(5) 0.066(2) Uani 1 1 d . A .
C60 C 0.2163(3) 0.06448(10) -0.1923(6) 0.071(3) Uani 1 1 d . . .
H60A H 0.1980 0.0572 -0.2075 0.086 Uiso 1 1 calc R A .
C61 C 0.3872(5) 0.08191(13) -0.1836(11) 0.131(4) Uani 1 1 d U . .
H61A H 0.3784 0.0900 -0.1607 0.158 Uiso 1 1 calc R A .
H61B H 0.3764 0.0820 -0.2442 0.158 Uiso 1 1 calc R . .
C62 C 0.4428(4) 0.08114(10) -0.1833(8) 0.089(3) Uani 1 1 d U A .
H62A H 0.4577 0.0893 -0.1696 0.107 Uiso 1 1 calc R . .
H62B H 0.4550 0.0791 -0.2416 0.107 Uiso 1 1 calc R . .
C63 C 0.5194(4) 0.07004(12) -0.1230(8) 0.105(3) Uani 1 1 d U . .
H63A H 0.5385 0.0780 -0.1204 0.126 Uiso 1 1 calc R . .
H63B H 0.5285 0.0665 -0.1792 0.126 Uiso 1 1 calc R . .
C64 C 0.5453(5) 0.06296(14) -0.0661(10) 0.141(5) Uani 1 1 d U . .
H64A H 0.5792 0.0672 -0.0481 0.169 Uiso 1 1 calc R . .
H64B H 0.5563 0.0554 -0.0950 0.169 Uiso 1 1 calc R . .
C65 C 0.5463(4) 0.05480(12) 0.0732(8) 0.096(3) Uani 1 1 d . . .
H65A H 0.5750 0.0607 0.0903 0.115 Uiso 1 1 calc R . .
H65B H 0.5646 0.0474 0.0520 0.115 Uiso 1 1 calc R . .
C66 C 0.5112(6) 0.05170(12) 0.1490(8) 0.123(5) Uani 1 1 d . . .
H66A H 0.5346 0.0500 0.1989 0.148 Uiso 1 1 calc R . .
H66B H 0.4871 0.0586 0.1632 0.148 Uiso 1 1 calc R . .
C67 C 0.2792(5) 0.04394(12) -0.2302(7) 0.102(3) Uani 0.50 1 d PU A 1
H67A H 0.2635 0.0463 -0.2859 0.122 Uiso 0.50 1 calc PR A 1
H67B H 0.2483 0.0417 -0.1927 0.122 Uiso 0.50 1 calc PR A 1
C68 C 0.3152(10) 0.0326(2) -0.2436(13) 0.092(5) Uani 0.50 1 d PU A 1
H68A H 0.2968 0.0266 -0.2809 0.111 Uiso 0.50 1 calc PR A 1
H68B H 0.3510 0.0348 -0.2687 0.111 Uiso 0.50 1 calc PR A 1
C67' C 0.2792(5) 0.04394(12) -0.2302(7) 0.102(3) Uani 0.50 1 d PU A 2
H67C H 0.2451 0.0463 -0.2597 0.122 Uiso 0.50 1 calc PR A 2
H67D H 0.3037 0.0400 -0.2719 0.122 Uiso 0.50 1 calc PR A 2
C68' C 0.2682(12) 0.0365(3) -0.1680(18) 0.127(5) Uani 0.50 1 d PU A 2
H68C H 0.2354 0.0316 -0.1815 0.153 Uiso 0.50 1 calc PR A 2
H68D H 0.2612 0.0411 -0.1149 0.153 Uiso 0.50 1 calc PR A 2
C69 C 0.3116(9) 0.01755(17) -0.1572(11) 0.180(5) Uani 1 1 d U A .
H69A H 0.3336 0.0136 -0.2023 0.216 Uiso 1 1 calc R . .
H69B H 0.2726 0.0166 -0.1729 0.216 Uiso 1 1 calc R . .
C70 C 0.3209(10) 0.01101(15) -0.0783(12) 0.194(5) Uani 1 1 d U . .
H70A H 0.2926 0.0133 -0.0362 0.232 Uiso 1 1 calc R A .
H70B H 0.3180 0.0022 -0.0887 0.232 Uiso 1 1 calc R . .
C71 C 0.3767(9) 0.00707(18) 0.0253(13) 0.197(6) Uani 1 1 d DU . .
H71A H 0.3682 -0.0015 0.0118 0.237 Uiso 1 1 calc R A .
H71B H 0.3495 0.0100 0.0672 0.237 Uiso 1 1 calc R . .
C72 C 0.4298(8) 0.00787(12) 0.0603(10) 0.149(5) Uani 1 1 d DU A .
H72A H 0.4563 0.0048 0.0181 0.179 Uiso 1 1 calc R . .
H72B H 0.4317 0.0025 0.1108 0.179 Uiso 1 1 calc R . .
C73 C 0.4350(5) 0.02346(14) 0.1679(8) 0.094(4) Uani 1 1 d . . .
C74 C 0.4534(4) 0.03483(14) 0.1914(7) 0.087(4) Uani 1 1 d . . .
C75 C 0.4496(4) 0.03896(12) 0.2714(8) 0.096(4) Uani 1 1 d . . .
H75A H 0.4654 0.0465 0.2867 0.115 Uiso 1 1 calc R . .
C76 C 0.4210(4) 0.03166(12) 0.3344(6) 0.078(3) Uani 1 1 d . . .
C77 C 0.4025(4) 0.02092(12) 0.3139(7) 0.080(3) Uani 1 1 d . . .
C78 C 0.4121(4) 0.01659(14) 0.2291(7) 0.103(4) Uani 1 1 d . . .
H78A H 0.4018 0.0085 0.2155 0.124 Uiso 1 1 calc R . .
C79 C 0.3935(4) 0.06027(8) 0.0037(7) 0.071(3) Uani 1 1 d . . .
H79A H 0.4157 0.0639 -0.0388 0.086 Uiso 1 1 calc R . .
C80 C 0.3705(3) 0.06768(8) 0.0639(7) 0.064(2) Uani 1 1 d . . .
C81 C 0.3397(3) 0.06198(8) 0.1274(6) 0.060(2) Uani 1 1 d . . .
C82 C 0.3333(3) 0.04892(7) 0.1289(5) 0.054(2) Uani 1 1 d . . .
C83 C 0.3581(3) 0.04239(9) 0.0641(6) 0.067(2) Uani 1 1 d . . .
H83A H 0.3554 0.0338 0.0630 0.081 Uiso 1 1 calc R . .
C84 C 0.3754(4) 0.08024(9) 0.0574(8) 0.092(3) Uani 1 1 d . . .
H84A H 0.3950 0.0838 0.0117 0.111 Uiso 1 1 calc R . .
C85 C 0.3511(4) 0.08732(10) 0.1189(7) 0.087(3) Uani 1 1 d . . .
H85A H 0.3556 0.0959 0.1174 0.105 Uiso 1 1 calc R . .
C86 C 0.3186(3) 0.08185(8) 0.1860(6) 0.063(2) Uani 1 1 d . . .
C87 C 0.3146(3) 0.06921(8) 0.1862(6) 0.060(2) Uani 1 1 d . . .
C88 C 0.2816(4) 0.06351(9) 0.2521(6) 0.068(2) Uani 1 1 d . . .
C89 C 0.2799(4) 0.04985(10) 0.2548(6) 0.079(3) Uani 1 1 d . . .
H89A H 0.2607 0.0459 0.2994 0.095 Uiso 1 1 calc R . .
C90 C 0.3041(4) 0.04340(9) 0.1972(6) 0.068(2) Uani 1 1 d . . .
H90A H 0.3025 0.0348 0.2006 0.082 Uiso 1 1 calc R . .
C91 C 0.2902(3) 0.08836(8) 0.2447(6) 0.067(2) Uani 1 1 d . . .
H91A H 0.2939 0.0969 0.2445 0.081 Uiso 1 1 calc R . .
C92 C 0.2553(4) 0.07121(10) 0.3089(6) 0.075(3) Uani 1 1 d . . .
H92A H 0.2347 0.0678 0.3541 0.090 Uiso 1 1 calc R . .
C93 C 0.4131(4) 0.04115(9) -0.0647(6) 0.074(3) Uani 1 1 d . . .
H93A H 0.4321 0.0465 -0.1048 0.112 Uiso 1 1 calc R . .
H93B H 0.3853 0.0364 -0.0950 0.112 Uiso 1 1 calc R . .
H93C H 0.4395 0.0356 -0.0383 0.112 Uiso 1 1 calc R . .
C94 C 0.2277(4) 0.09148(10) 0.3630(6) 0.083(3) Uani 1 1 d . . .
H94A H 0.2345 0.1000 0.3484 0.125 Uiso 1 1 calc R . .
H94B H 0.2406 0.0899 0.4209 0.125 Uiso 1 1 calc R . .
H94C H 0.1884 0.0898 0.3595 0.125 Uiso 1 1 calc R . .
P1 P 0.38670(15) 0.11788(3) 0.9183(3) 0.1045(11) Uani 1 1 d D . .
F1 F 0.3975(5) 0.12901(8) 0.8644(6) 0.244(6) Uani 1 1 d D . .
F2 F 0.3721(6) 0.10671(7) 0.9652(6) 0.242(6) Uani 1 1 d D . .
F3 F 0.3860(5) 0.11013(9) 0.8345(5) 0.235(6) Uani 1 1 d D . .
F4 F 0.4437(3) 0.11506(13) 0.9293(7) 0.279(8) Uani 1 1 d D . .
F5 F 0.3831(5) 0.12473(8) 0.9982(6) 0.211(5) Uani 1 1 d D . .
F6 F 0.3259(4) 0.11922(15) 0.9062(9) 0.355(12) Uani 1 1 d D . .
P2 P 0.14674(12) 0.02575(3) 0.66870(19) 0.0842(8) Uani 1 1 d D . .
F7 F 0.1386(4) 0.03709(7) 0.7227(5) 0.178(4) Uani 1 1 d D . .
F8 F 0.1623(4) 0.01520(7) 0.6101(7) 0.194(5) Uani 1 1 d D . .
F9 F 0.2088(3) 0.02733(10) 0.6718(8) 0.226(6) Uani 1 1 d D . .
F10 F 0.1539(5) 0.03426(9) 0.5931(5) 0.220(6) Uani 1 1 d D . .
F11 F 0.0913(3) 0.02456(10) 0.6482(10) 0.359(14) Uani 1 1 d D . .
F12 F 0.1488(6) 0.01806(11) 0.7396(6) 0.390(14) Uani 1 1 d D . .
N3 N 0.4590(4) 0.09923(10) 0.6250(7) 0.120(3) Uiso 1 1 d D . .
C95 C 0.4497(5) 0.10950(12) 0.6357(8) 0.107(4) Uiso 1 1 d D . .
C96 C 0.4402(7) 0.12207(14) 0.6535(13) 0.167(6) Uiso 1 1 d D . .
H96A H 0.4008 0.1235 0.6591 0.250 Uiso 1 1 calc R . .
H96B H 0.4547 0.1270 0.6070 0.250 Uiso 1 1 calc R . .
H96C H 0.4585 0.1243 0.7067 0.250 Uiso 1 1 calc R . .
N4 N 0.5396(6) 0.13563(14) 0.7802(11) 0.173(5) Uiso 1 1 d . . .
C97 C 0.5361(7) 0.13929(15) 0.8516(14) 0.146(5) Uiso 1 1 d . . .
C98 C 0.5268(9) 0.1418(2) 0.9405(15) 0.208(8) Uiso 1 1 d . . .
H98A H 0.5373 0.1502 0.9529 0.312 Uiso 1 1 calc R . .
H98B H 0.5488 0.1363 0.9752 0.312 Uiso 1 1 calc R . .
H98C H 0.4880 0.1407 0.9538 0.312 Uiso 1 1 calc R . .
N5 N 0.1293(6) 0.03864(14) 0.1584(10) 0.161(5) Uiso 1 1 d D . .
C99 C 0.1266(9) 0.04740(18) 0.2019(14) 0.201(9) Uiso 1 1 d D . .
C100 C 0.1331(9) 0.05892(19) 0.2416(16) 0.231(10) Uiso 1 1 d D . .
H10F H 0.1259 0.0582 0.3027 0.346 Uiso 1 1 calc R . .
H10G H 0.1073 0.0647 0.2167 0.346 Uiso 1 1 calc R . .
H10H H 0.1706 0.0618 0.2329 0.346 Uiso 1 1 calc R . .
N7 N 0.2550(11) 0.1564(3) 0.9605(19) 0.158(10) Uiso 0.50 1 d P . .
C101 C 0.2488(10) 0.1475(2) 0.9426(17) 0.100(7) Uiso 0.50 1 d P . .
C102 C 0.2245(8) 0.14083(18) 0.8833(13) 0.079(6) Uiso 0.50 1 d P . .
H10C H 0.2297 0.1322 0.8963 0.119 Uiso 0.50 1 calc PR . .
H10D H 0.2406 0.1427 0.8277 0.119 Uiso 0.50 1 calc PR . .
H10E H 0.1853 0.1427 0.8822 0.119 Uiso 0.50 1 calc PR . .
C104 C 0.1947(6) 0.06904(14) 0.0482(10) 0.049(4) Uiso 0.50 1 d P . .
H10I H 0.2114 0.0755 0.0139 0.074 Uiso 0.50 1 calc PR . .
H10J H 0.2037 0.0703 0.1082 0.074 Uiso 0.50 1 calc PR . .
H10K H 0.1549 0.0692 0.0409 0.074 Uiso 0.50 1 calc PR . .
C103 C 0.2103(9) 0.0602(2) 0.0276(15) 0.095(7) Uiso 0.50 1 d P . .
N6 N 0.2159(10) 0.0478(3) 0.0115(17) 0.150(9) 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'
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
C1 O1 C7 118.6(6) . . ?
C9 O2 C8 115.0(11) . . ?
C10 O3 C11 113.0(9) . . ?
C19 O4 C12 120.1(7) . . ?
C6 O5 C13 118.3(7) . . ?
C14 O6 C15 115.1(8) . . ?
C17 O7 C16 109.9(8) . . ?
C24 O8 C18 117.5(7) . . ?
C28 O9 C33 118.9(7) . . ?
C34 O10 C35 114.6(8) . . ?
C37 O11 C36 116.0(10) . . ?
C45 O12 C38 120.7(8) . . ?
C29 O13 C39 114.5(7) . . ?
C41 O14 C40 116.2(12) . . ?
C43 O15 C42 111.8(9) . . ?
C44 O16 C50 114.9(9) . . ?
C61 O17 C58 124.3(9) . . ?
C63 O18 C62 125.6(9) . . ?
C65 O19 C64 113.9(9) . . ?
C74 O20 C66 120.3(11) . . ?
C59 O21 C67 115.3(8) . . ?
C69 O22 C68 108.9(16) . . ?
C69 O22 C68' 113.8(17) . . ?
C68 O22 C68' 66.7(13) . . ?
C71 O23 C70 103.8(16) . . ?
C73 O24 C72 117.1(11) . . ?
C79 N1 C83 120.8(8) . . ?
C79 N1 C93 121.3(8) . . ?
C83 N1 C93 117.7(8) . . ?
C91 N2 C92 119.7(9) . . ?
C91 N2 C94 119.2(9) . . ?
C92 N2 C94 121.0(8) . . ?
O1 C1 C2 123.4(8) . . ?
O1 C1 C6 115.4(8) . . ?
C2 C1 C6 121.2(9) . . ?
C1 C2 C3 119.9(8) . . ?
C4 C3 C2 119.3(8) . . ?
C4 C3 C54 124.4(9) . . ?
C2 C3 C54 116.2(8) . . ?
C3 C4 C5 118.1(8) . . ?
C3 C4 C25 123.4(8) . . ?
C5 C4 C25 118.4(8) . . ?
C6 C5 C4 122.1(8) . . ?
O5 C6 C5 125.2(8) . . ?
O5 C6 C1 115.2(8) . . ?
C5 C6 C1 119.3(8) . . ?
O1 C7 C8 105.5(7) . . ?
O2 C8 C7 109.5(9) . . ?
O2 C9 C10 112.0(11) . . ?
O3 C10 C9 112.6(9) . . ?
O3 C11 C12 113.2(11) . . ?
C11 C12 O4 107.6(9) . . ?
O5 C13 C14 109.6(8) . . ?
O6 C14 C13 115.1(9) . . ?
O6 C15 C16 108.2(9) . . ?
O7 C16 C15 105.3(8) . . ?
O7 C17 C18 109.2(9) . . ?
O8 C18 C17 106.9(8) . . ?
O4 C19 C20 125.8(8) . . ?
O4 C19 C24 116.5(8) . . ?
C20 C19 C24 117.6(9) . . ?
C21 C20 C19 121.8(9) . . ?
C20 C21 C22 120.3(8) . . ?
C20 C21 C53 116.2(10) . . ?
C22 C21 C53 123.4(10) . . ?
C23 C22 C21 117.5(9) . . ?
C23 C22 C51 117.9(9) . . ?
C21 C22 C51 124.5(8) . . ?
C22 C23 C24 123.0(9) . . ?
O8 C24 C23 127.1(8) . . ?
O8 C24 C19 113.5(8) . . ?
C23 C24 C19 119.4(8) . . ?
C4 C25 C26 113.2(6) . . ?
C31 C26 C27 117.7(8) . . ?
C31 C26 C25 125.2(8) . . ?
C27 C26 C25 117.1(7) . . ?
C28 C27 C26 121.7(8) . . ?
O9 C28 C29 117.2(8) . . ?
O9 C28 C27 122.8(8) . . ?
C29 C28 C27 120.0(9) . . ?
O13 C29 C30 124.8(9) . . ?
O13 C29 C28 115.8(9) . . ?
C30 C29 C28 119.5(9) . . ?
C29 C30 C31 121.0(9) . . ?
C26 C31 C30 120.0(9) . . ?
C26 C31 C32 123.7(8) . . ?
C30 C31 C32 116.3(8) . . ?
C56 C32 C31 113.3(8) . . ?
O9 C33 C34 112.3(8) . . ?
O10 C34 C33 110.5(9) . . ?
C36 C35 O10 116.8(9) . . ?
C35 C36 O11 116.3(11) . . ?
O11 C37 C38 115.1(11) . . ?
C37 C38 O12 109.1(10) . . ?
O13 C39 C40 106.4(9) . . ?
O14 C40 C39 109.5(9) . . ?
O14 C41 C42 122.6(16) . . ?
C41 C42 O15 111.1(10) . . ?
O15 C43 C44 112.6(10) . . ?
C43 C44 O16 111.3(12) . . ?
C46 C45 C50 117.4(11) . . ?
C46 C45 O12 121.1(9) . . ?
C50 C45 O12 121.5(10) . . ?
C45 C46 C47 120.7(9) . . ?
C46 C47 C48 118.8(9) . . ?
C46 C47 C51 117.0(9) . . ?
C48 C47 C51 124.1(10) . . ?
C49 C48 C47 119.2(10) . . ?
C49 C48 C52 115.9(10) . . ?
C47 C48 C52 123.8(10) . . ?
C50 C49 C48 119.9(10) . . ?
C49 C50 C45 123.9(11) . . ?
C49 C50 O16 125.6(10) . . ?
C45 C50 O16 110.5(11) . . ?
C47 C51 C22 112.5(7) . . ?
C48 C52 C76 113.0(8) . . ?
C21 C53 C77 111.5(8) . . ?
C3 C54 C55 115.1(7) . . ?
C60 C55 C56 120.7(9) . . ?
C60 C55 C54 116.3(9) . . ?
C56 C55 C54 123.0(9) . . ?
C55 C56 C57 115.7(10) . . ?
C55 C56 C32 125.3(9) . . ?
C57 C56 C32 118.9(9) . . ?
C58 C57 C56 124.4(10) . . ?
C57 C58 O17 123.9(10) . . ?
C57 C58 C59 119.8(9) . . ?
O17 C58 C59 116.3(9) . . ?
O21 C59 C60 125.1(10) . . ?
O21 C59 C58 116.6(8) . . ?
C60 C59 C58 118.2(9) . . ?
C55 C60 C59 121.2(10) . . ?
O17 C61 C62 126.0(12) . . ?
C61 C62 O18 117.0(9) . . ?
O18 C63 C64 128.6(11) . . ?
C63 C64 O19 116.3(10) . . ?
O19 C65 C66 110.4(9) . . ?
O20 C66 C65 108.4(11) . . ?
O21 C67 C68 116.9(13) . . ?
O22 C68 C67 103.0(14) . . ?
O22 C69 C70 116.7(16) . . ?
O23 C70 C69 110.4(16) . . ?
O23 C71 C72 110.0(18) . . ?
C71 C72 O24 114.7(14) . . ?
C78 C73 C74 117.0(12) . . ?
C78 C73 O24 126.6(14) . . ?
C74 C73 O24 116.1(11) . . ?
C75 C74 O20 122.2(14) . . ?
C75 C74 C73 122.5(11) . . ?
O20 C74 C73 115.2(12) . . ?
C74 C75 C76 118.9(12) . . ?
C77 C76 C75 119.9(11) . . ?
C77 C76 C52 123.9(10) . . ?
C75 C76 C52 116.0(11) . . ?
C76 C77 C78 118.3(11) . . ?
C76 C77 C53 125.4(11) . . ?
C78 C77 C53 116.3(12) . . ?
C73 C78 C77 123.0(14) . . ?
N1 C79 C80 124.4(8) . . ?
C79 C80 C84 120.3(9) . . ?
C79 C80 C81 116.5(8) . . ?
C84 C80 C81 123.1(9) . . ?
C87 C81 C80 117.5(8) . . ?
C87 C81 C82 121.4(8) . . ?
C80 C81 C82 121.1(8) . . ?
C83 C82 C90 123.4(8) . . ?
C83 C82 C81 117.2(8) . . ?
C90 C82 C81 119.4(8) . . ?
C82 C83 N1 120.0(8) . . ?
C85 C84 C80 118.3(10) . . ?
C84 C85 C86 120.7(9) . . ?
C91 C86 C87 119.3(8) . . ?
C91 C86 C85 123.6(9) . . ?
C87 C86 C85 117.0(8) . . ?
C81 C87 C86 123.4(8) . . ?
C81 C87 C88 118.5(8) . . ?
C86 C87 C88 118.1(8) . . ?
C92 C88 C87 116.8(9) . . ?
C92 C88 C89 125.4(8) . . ?
C87 C88 C89 117.8(8) . . ?
C90 C89 C88 121.1(8) . . ?
C89 C90 C82 121.4(9) . . ?
N2 C91 C86 123.6(9) . . ?
N2 C92 C88 122.3(9) . . ?
F4 P1 F5 93.9(6) . . ?
F4 P1 F2 89.7(7) . . ?
F5 P1 F2 89.3(5) . . ?
F4 P1 F6 173.2(9) . . ?
F5 P1 F6 89.9(6) . . ?
F2 P1 F6 84.7(6) . . ?
F4 P1 F1 94.2(6) . . ?
F5 P1 F1 94.2(5) . . ?
F2 P1 F1 174.7(7) . . ?
F6 P1 F1 91.2(7) . . ?
F4 P1 F3 89.7(6) . . ?
F5 P1 F3 175.4(6) . . ?
F2 P1 F3 87.9(5) . . ?
F6 P1 F3 86.3(6) . . ?
F1 P1 F3 88.4(5) . . ?
F11 P2 F12 99.3(7) . . ?
F11 P2 F7 94.5(6) . . ?
F12 P2 F7 93.3(6) . . ?
F11 P2 F10 89.3(6) . . ?
F12 P2 F10 171.3(7) . . ?
F7 P2 F10 86.8(5) . . ?
F11 P2 F9 168.4(8) . . ?
F12 P2 F9 90.5(6) . . ?
F7 P2 F9 91.1(5) . . ?
F10 P2 F9 80.8(6) . . ?
F11 P2 F8 91.8(6) . . ?
F12 P2 F8 90.6(6) . . ?
F7 P2 F8 172.0(5) . . ?
F10 P2 F8 88.3(5) . . ?
F9 P2 F8 81.9(5) . . ?
N3 C95 C96 176.6(16) . . ?
N4 C97 C98 170(2) . . ?
N5 C99 C100 167(3) . . ?
N7 C101 C102 142(3) . . ?
C104 C103 N6 163(3) . . ?
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
O1 C1 1.366(10) . ?
O1 C7 1.418(9) . ?
O2 C9 1.305(13) . ?
O2 C8 1.395(12) . ?
O3 C10 1.387(11) . ?
O3 C11 1.406(12) . ?
O4 C19 1.368(10) . ?
O4 C12 1.469(11) . ?
O5 C6 1.349(10) . ?
O5 C13 1.440(9) . ?
O6 C14 1.394(12) . ?
O6 C15 1.410(11) . ?
O7 C17 1.413(11) . ?
O7 C16 1.436(10) . ?
O8 C24 1.365(9) . ?
O8 C18 1.406(10) . ?
O9 C28 1.383(10) . ?
O9 C33 1.408(10) . ?
O10 C34 1.384(11) . ?
O10 C35 1.428(11) . ?
O11 C37 1.344(13) . ?
O11 C36 1.442(14) . ?
O12 C45 1.398(12) . ?
O12 C38 1.429(11) . ?
O13 C29 1.376(10) . ?
O13 C39 1.451(10) . ?
O14 C41 1.272(17) . ?
O14 C40 1.417(13) . ?
O15 C43 1.385(12) . ?
O15 C42 1.421(12) . ?
O16 C44 1.469(12) . ?
O16 C50 1.477(13) . ?
O17 C61 1.225(12) . ?
O17 C58 1.398(10) . ?
O18 C63 1.334(12) . ?
O18 C62 1.395(11) . ?
O19 C65 1.380(12) . ?
O19 C64 1.444(13) . ?
O20 C74 1.372(12) . ?
O20 C66 1.431(13) . ?
O21 C59 1.369(11) . ?
O21 C67 1.452(14) . ?
O22 C69 1.159(17) . ?
O22 C68 1.47(2) . ?
O22 C68' 1.63(3) . ?
O23 C71 1.33(2) . ?
O23 C70 1.42(2) . ?
O24 C73 1.385(14) . ?
O24 C72 1.446(15) . ?
N1 C79 1.315(11) . ?
N1 C83 1.391(11) . ?
N1 C93 1.454(10) . ?
N2 C91 1.315(11) . ?
N2 C92 1.354(12) . ?
N2 C94 1.501(11) . ?
C1 C2 1.372(12) . ?
C1 C6 1.401(11) . ?
C2 C3 1.436(13) . ?
C3 C4 1.390(12) . ?
C3 C54 1.477(12) . ?
C4 C5 1.438(12) . ?
C4 C25 1.495(11) . ?
C5 C6 1.352(12) . ?
C7 C8 1.509(13) . ?
C9 C10 1.499(16) . ?
C11 C12 1.454(13) . ?
C13 C14 1.484(13) . ?
C15 C16 1.547(14) . ?
C17 C18 1.490(13) . ?
C19 C20 1.390(12) . ?
C19 C24 1.403(12) . ?
C20 C21 1.361(13) . ?
C21 C22 1.416(13) . ?
C21 C53 1.519(12) . ?
C22 C23 1.349(11) . ?
C22 C51 1.533(13) . ?
C23 C24 1.382(12) . ?
C25 C26 1.500(11) . ?
C26 C31 1.394(11) . ?
C26 C27 1.416(12) . ?
C27 C28 1.397(12) . ?
C28 C29 1.386(13) . ?
C29 C30 1.383(14) . ?
C30 C31 1.426(13) . ?
C31 C32 1.541(13) . ?
C32 C56 1.527(13) . ?
C33 C34 1.470(12) . ?
C35 C36 1.404(16) . ?
C37 C38 1.394(15) . ?
C39 C40 1.457(13) . ?
C41 C42 1.407(19) . ?
C43 C44 1.401(16) . ?
C45 C46 1.377(13) . ?
C45 C50 1.382(14) . ?
C46 C47 1.394(13) . ?
C47 C48 1.417(13) . ?
C47 C51 1.488(13) . ?
C48 C49 1.369(14) . ?
C48 C52 1.460(13) . ?
C49 C50 1.327(14) . ?
C52 C76 1.663(15) . ?
C53 C77 1.527(14) . ?
C54 C55 1.535(11) . ?
C55 C60 1.374(13) . ?
C55 C56 1.410(13) . ?
C56 C57 1.414(12) . ?
C57 C58 1.309(13) . ?
C58 C59 1.418(13) . ?
C59 C60 1.388(12) . ?
C61 C62 1.361(13) . ?
C63 C64 1.347(15) . ?
C65 C66 1.509(17) . ?
C67 C68 1.55(2) . ?
C69 C70 1.45(2) . ?
C71 C72 1.413(16) . ?
C73 C78 1.347(16) . ?
C73 C74 1.382(16) . ?
C74 C75 1.341(16) . ?
C75 C76 1.456(15) . ?
C76 C77 1.309(14) . ?
C77 C78 1.435(16) . ?
C79 C80 1.372(12) . ?
C80 C84 1.394(13) . ?
C80 C81 1.399(12) . ?
C81 C87 1.366(11) . ?
C81 C82 1.449(11) . ?
C82 C83 1.387(12) . ?
C82 C90 1.426(11) . ?
C84 C85 1.379(14) . ?
C85 C86 1.452(12) . ?
C86 C91 1.361(12) . ?
C86 C87 1.397(11) . ?
C87 C88 1.457(12) . ?
C88 C92 1.390(13) . ?
C88 C89 1.507(13) . ?
C89 C90 1.295(13) . ?
P1 F4 1.439(8) . ?
P1 F5 1.469(8) . ?
P1 F2 1.479(8) . ?
P1 F6 1.505(9) . ?
P1 F1 1.515(8) . ?
P1 F3 1.572(9) . ?
P2 F11 1.398(8) . ?
P2 F12 1.402(8) . ?
P2 F7 1.525(7) . ?
P2 F10 1.525(8) . ?
P2 F9 1.527(8) . ?
P2 F8 1.531(7) . ?
N3 C95 1.167(12) . ?
C95 C96 1.434(15) . ?
N4 C97 1.20(2) . ?
C97 C98 1.44(2) . ?
N5 C99 1.186(13) . ?
C99 C100 1.424(14) . ?
N7 C101 1.03(3) . ?
C101 C102 1.33(3) . ?
C104 C103 1.09(2) . ?
C103 N6 1.40(3) . ?
