#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/37/1503755.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_1503755
loop_
_publ_author_name
'Chuang, Chun-Ju'
'Li, Wan-Sheung'
'Lai, Chien-Chen'
'Liu, Yi-Hung'
'Peng, Shie-Ming'
'Chao, Ito'
'Chiu, Sheng-Hsien'
_publ_section_title
;
 A molecular cage-based [2]rotaxane that behaves as a molecular muscle.
;
_journal_issue                   2
_journal_name_full               'Organic letters'
_journal_page_first              385
_journal_page_last               388
_journal_paper_doi               10.1021/ol802648h
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C128 H190 F24 N8 O18 P4'
_chemical_formula_weight         2708.76
_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                 101.267(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.6795(12)
_cell_length_b                   21.8470(8)
_cell_length_c                   15.2230(7)
_cell_measurement_reflns_used    5839
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      76.8682
_cell_measurement_theta_min      2.9512
_cell_volume                     6745.0(6)
_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      150(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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     1.54184
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0786
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18446
_diffrn_reflns_theta_full        68.00
_diffrn_reflns_theta_max         68.00
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    1.363
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89055
_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    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             2868
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.00028(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     850
_refine_ls_number_reflns         11985
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1167
_refine_ls_R_factor_gt           0.0627
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0885P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1604
_refine_ls_wR_factor_ref         0.1822
_reflns_number_gt                6629
_reflns_number_total             11985
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol802648h_si_002.cif
_cod_data_source_block           ic13042
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1503755
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
O1 O 0.44974(12) 0.04049(11) 0.27919(16) 0.0354(6) Uani 1 1 d . A .
O2 O 0.54227(17) 0.14088(15) 0.3562(3) 0.0460(16) Uani 0.762(9) 1 d P A 1
C14 C 0.4752(2) 0.1488(2) 0.3091(5) 0.087(2) Uani 0.762(9) 1 d P A 1
H14A H 0.4733 0.1524 0.2438 0.104 Uiso 0.762(9) 1 calc PR A 1
H14B H 0.4555 0.1860 0.3302 0.104 Uiso 0.762(9) 1 calc PR A 1
C15 C 0.5793(2) 0.1906(2) 0.3561(4) 0.0637(13) Uani 0.762(9) 1 d P A 1
H15A H 0.5624 0.2228 0.3914 0.076 Uiso 0.762(9) 1 calc PR A 1
H15B H 0.5741 0.2056 0.2938 0.076 Uiso 0.762(9) 1 calc PR A 1
O2' O 0.5495(5) 0.1417(5) 0.2838(8) 0.035(4) Uani 0.238(9) 1 d P A 2
C14' C 0.4752(2) 0.1488(2) 0.3091(5) 0.087(2) Uani 0.238(9) 1 d P A 2
H14C H 0.4795 0.1765 0.3614 0.104 Uiso 0.238(9) 1 calc PR A 2
H14D H 0.4465 0.1697 0.2583 0.104 Uiso 0.238(9) 1 calc PR A 2
C15' C 0.5793(2) 0.1906(2) 0.3561(4) 0.0637(13) Uani 0.238(9) 1 d P A 2
H15C H 0.5725 0.2319 0.3290 0.076 Uiso 0.238(9) 1 calc PR A 2
H15D H 0.5550 0.1888 0.4060 0.076 Uiso 0.238(9) 1 calc PR A 2
O3 O 0.67767(16) 0.13610(16) 0.3568(3) 0.0866(13) Uani 1 1 d . A .
O4 O 0.75588(13) 0.03994(11) 0.29835(16) 0.0370(6) Uani 1 1 d . . .
O5 O 0.73203(13) -0.07648(10) 0.29054(15) 0.0333(6) Uani 1 1 d . . .
O6 O 0.64745(13) -0.15598(11) 0.38103(17) 0.0380(6) Uani 1 1 d . . .
O7 O 0.51089(13) -0.17418(11) 0.34408(17) 0.0404(6) Uani 1 1 d . . .
O8 O 0.42427(12) -0.07761(10) 0.26994(16) 0.0336(6) Uani 1 1 d . . .
N1 N 0.84297(16) 0.00178(14) 0.5952(2) 0.0374(8) Uani 1 1 d . . .
N2 N 0.56763(18) -0.05186(15) 0.2947(2) 0.0356(7) Uani 1 1 d . . .
H1 H 0.586(2) -0.090(2) 0.309(3) 0.050(12) Uiso 1 1 d . . .
H2 H 0.527(3) -0.053(2) 0.301(3) 0.069(16) Uiso 1 1 d . . .
C1 C 0.39502(17) 0.02196(16) 0.2163(2) 0.0301(8) Uani 1 1 d . . .
C2 C 0.35514(18) 0.06249(16) 0.1607(2) 0.0310(8) Uani 1 1 d . . .
H2A H 0.3642 0.1051 0.1649 0.037 Uiso 1 1 calc R . .
C3 C 0.30189(17) 0.04085(16) 0.0987(2) 0.0290(8) Uani 1 1 d . . .
C4 C 0.25243(18) 0.07944(16) 0.0350(2) 0.0327(8) Uani 1 1 d . . .
C5 C 0.18422(19) 0.06666(19) 0.0614(3) 0.0421(10) Uani 1 1 d . . .
H5A H 0.1851 0.0814 0.1231 0.051 Uiso 1 1 calc R . .
H5B H 0.1491 0.0891 0.0205 0.051 Uiso 1 1 calc R . .
C6 C 0.1691(2) -0.00200(19) 0.0561(3) 0.0447(10) Uani 1 1 d . . .
H6A H 0.1275 -0.0091 0.0126 0.054 Uiso 1 1 calc R . .
H6B H 0.1630 -0.0167 0.1154 0.054 Uiso 1 1 calc R . .
C7 C 0.22620(18) -0.03928(18) 0.0266(2) 0.0346(8) Uani 1 1 d . . .
C8 C 0.28827(18) -0.02206(16) 0.0943(2) 0.0321(8) Uani 1 1 d . . .
C9 C 0.32866(18) -0.06257(16) 0.1491(2) 0.0319(8) Uani 1 1 d . . .
H9A H 0.3199 -0.1053 0.1446 0.038 Uiso 1 1 calc R . .
C10 C 0.38228(17) -0.04065(15) 0.2109(2) 0.0288(8) Uani 1 1 d . . .
C11 C 0.2679(2) 0.14734(16) 0.0397(2) 0.0378(9) Uani 1 1 d . . .
H11A H 0.3108 0.1543 0.0230 0.057 Uiso 1 1 calc R . .
H11B H 0.2694 0.1621 0.1008 0.057 Uiso 1 1 calc R . .
H11C H 0.2336 0.1695 -0.0018 0.057 Uiso 1 1 calc R . .
C12 C 0.2113(2) -0.10686(19) 0.0233(2) 0.0472(11) Uani 1 1 d . . .
H12A H 0.2475 -0.1291 0.0047 0.071 Uiso 1 1 calc R . .
H12B H 0.1703 -0.1145 -0.0196 0.071 Uiso 1 1 calc R . .
H12C H 0.2066 -0.1209 0.0829 0.071 Uiso 1 1 calc R . .
C13 C 0.4401(2) 0.09317(17) 0.3299(3) 0.0461(10) Uani 1 1 d . . .
H13A H 0.4547 0.0836 0.3943 0.055 Uiso 1 1 calc R A 1
H13B H 0.3923 0.1022 0.3197 0.055 Uiso 1 1 calc R A 1
C16 C 0.6495(2) 0.18215(18) 0.3922(3) 0.0544(12) Uani 1 1 d . . .
H16A H 0.6729 0.2204 0.3829 0.065 Uiso 1 1 calc R A 1
H16B H 0.6555 0.1754 0.4576 0.065 Uiso 1 1 calc R A 1
C17 C 0.7467(2) 0.12792(19) 0.3861(3) 0.0465(10) Uani 1 1 d . . .
H17A H 0.7555 0.0990 0.4370 0.056 Uiso 1 1 calc R A .
H17B H 0.7680 0.1675 0.4059 0.056 Uiso 1 1 calc R . .
C18 C 0.7736(2) 0.10323(17) 0.3094(3) 0.0398(9) Uani 1 1 d . A .
H18A H 0.7552 0.1262 0.2541 0.048 Uiso 1 1 calc R . .
H18B H 0.8222 0.1076 0.3213 0.048 Uiso 1 1 calc R . .
C19 C 0.75847(17) 0.01258(16) 0.2179(2) 0.0304(8) Uani 1 1 d . . .
C20 C 0.76961(18) 0.04268(17) 0.1419(2) 0.0330(8) Uani 1 1 d . . .
H20A H 0.7801 0.0851 0.1449 0.040 Uiso 1 1 calc R . .
C21 C 0.76557(17) 0.01143(16) 0.0619(2) 0.0305(8) Uani 1 1 d . . .
C22 C 0.75171(17) -0.05145(16) 0.0574(2) 0.0288(8) Uani 1 1 d . . .
C23 C 0.74307(16) -0.08205(16) 0.1341(2) 0.0292(8) Uani 1 1 d . . .
H23A H 0.7355 -0.1250 0.1320 0.035 Uiso 1 1 calc R . .
C24 C 0.74534(17) -0.05059(15) 0.2134(2) 0.0286(8) Uani 1 1 d . . .
C25 C 0.7330(2) -0.14226(16) 0.2945(2) 0.0370(9) Uani 1 1 d . . .
H25A H 0.7772 -0.1578 0.2900 0.044 Uiso 1 1 calc R . .
H25B H 0.7003 -0.1594 0.2442 0.044 Uiso 1 1 calc R . .
C26 C 0.71644(19) -0.16088(18) 0.3817(3) 0.0409(9) Uani 1 1 d . . .
H26A H 0.7307 -0.2037 0.3950 0.049 Uiso 1 1 calc R . .
H26B H 0.7410 -0.1346 0.4299 0.049 Uiso 1 1 calc R . .
C27 C 0.6185(2) -0.21307(17) 0.3964(3) 0.0432(10) Uani 1 1 d . . .
H27A H 0.6471 -0.2347 0.4466 0.052 Uiso 1 1 calc R . .
H27B H 0.6141 -0.2390 0.3423 0.052 Uiso 1 1 calc R . .
C28 C 0.5524(2) -0.20244(18) 0.4183(3) 0.0447(10) Uani 1 1 d . . .
H28A H 0.5331 -0.2419 0.4321 0.054 Uiso 1 1 calc R . .
H28B H 0.5566 -0.1757 0.4717 0.054 Uiso 1 1 calc R . .
C29 C 0.44524(19) -0.16758(19) 0.3582(3) 0.0445(10) Uani 1 1 d . . .
H29A H 0.4449 -0.1409 0.4107 0.053 Uiso 1 1 calc R . .
H29B H 0.4274 -0.2081 0.3704 0.053 Uiso 1 1 calc R . .
C30 C 0.40366(19) -0.14020(16) 0.2771(3) 0.0408(9) Uani 1 1 d . . .
H30A H 0.4089 -0.1635 0.2232 0.049 Uiso 1 1 calc R . .
H30B H 0.3566 -0.1415 0.2820 0.049 Uiso 1 1 calc R . .
C31 C 0.87622(19) 0.04990(18) 0.5714(3) 0.0393(9) Uani 1 1 d . . .
H31A H 0.8772 0.0872 0.6038 0.047 Uiso 1 1 calc R . .
C32 C 0.9087(2) 0.04624(18) 0.5015(3) 0.0398(9) Uani 1 1 d . . .
H32A H 0.9340 0.0802 0.4886 0.048 Uiso 1 1 calc R . .
C33 C 0.90545(18) -0.00645(16) 0.4485(2) 0.0339(8) Uani 1 1 d . . .
C34 C 0.8716(2) -0.05612(17) 0.4766(3) 0.0393(9) Uani 1 1 d . . .
H34A H 0.8696 -0.0938 0.4451 0.047 Uiso 1 1 calc R . .
C35 C 0.8412(2) -0.05124(17) 0.5488(2) 0.0393(9) Uani 1 1 d . . .
H35A H 0.8187 -0.0856 0.5665 0.047 Uiso 1 1 calc R . .
C36 C 0.93563(18) -0.00970(17) 0.3685(3) 0.0350(8) Uani 1 1 d . . .
C37 C 0.95543(18) 0.04325(17) 0.3306(2) 0.0353(8) Uani 1 1 d . . .
H37A H 0.9519 0.0815 0.3591 0.042 Uiso 1 1 calc R . .
C38 C 0.98019(18) 0.04181(17) 0.2521(3) 0.0355(8) Uani 1 1 d . . .
C39 C 0.98647(19) -0.01546(17) 0.2139(3) 0.0402(9) Uani 1 1 d . . .
H39A H 1.0042 -0.0174 0.1609 0.048 Uiso 1 1 calc R . .
C40 C 0.96798(19) -0.06975(17) 0.2495(3) 0.0387(9) Uani 1 1 d . . .
C41 C 0.94239(19) -0.06619(17) 0.3274(3) 0.0379(9) Uani 1 1 d . . .
H41A H 0.9293 -0.1026 0.3531 0.045 Uiso 1 1 calc R . .
C42 C 0.9989(2) 0.10156(17) 0.2103(3) 0.0392(9) Uani 1 1 d . . .
C43 C 0.9406(2) 0.14627(19) 0.1997(3) 0.0542(12) Uani 1 1 d . . .
H43A H 0.9298 0.1544 0.2585 0.081 Uiso 1 1 calc R . .
H43B H 0.9023 0.1283 0.1601 0.081 Uiso 1 1 calc R . .
H43C H 0.9526 0.1847 0.1738 0.081 Uiso 1 1 calc R . .
C44 C 1.0581(2) 0.1305(2) 0.2704(3) 0.0645(14) Uani 1 1 d . . .
H44A H 1.0483 0.1373 0.3301 0.097 Uiso 1 1 calc R . .
H44B H 1.0681 0.1697 0.2448 0.097 Uiso 1 1 calc R . .
H44C H 1.0962 0.1032 0.2752 0.097 Uiso 1 1 calc R . .
C45 C 1.0137(3) 0.0914(2) 0.1167(3) 0.0685(15) Uani 1 1 d . . .
H45A H 0.9753 0.0729 0.0779 0.103 Uiso 1 1 calc R . .
H45B H 1.0518 0.0640 0.1208 0.103 Uiso 1 1 calc R . .
H45C H 1.0237 0.1308 0.0915 0.103 Uiso 1 1 calc R . .
C46 C 0.9735(2) -0.13252(19) 0.2067(3) 0.0441(10) Uani 1 1 d . . .
C47 C 0.9048(2) -0.1620(2) 0.1828(3) 0.0572(12) Uani 1 1 d . . .
H47A H 0.8757 -0.1360 0.1397 0.086 Uiso 1 1 calc R . .
H47B H 0.8864 -0.1663 0.2371 0.086 Uiso 1 1 calc R . .
H47C H 0.9084 -0.2024 0.1563 0.086 Uiso 1 1 calc R . .
C48 C 1.0177(3) -0.1744(2) 0.2718(4) 0.087(2) Uani 1 1 d . . .
H48A H 1.0619 -0.1566 0.2875 0.131 Uiso 1 1 calc R . .
H48B H 1.0203 -0.2145 0.2438 0.131 Uiso 1 1 calc R . .
H48C H 0.9993 -0.1793 0.3261 0.131 Uiso 1 1 calc R . .
C49 C 0.9999(3) -0.1275(2) 0.1198(4) 0.0811(18) Uani 1 1 d . . .
H49A H 1.0439 -0.1090 0.1324 0.122 Uiso 1 1 calc R . .
H49B H 0.9701 -0.1018 0.0769 0.122 Uiso 1 1 calc R . .
H49C H 1.0025 -0.1684 0.0942 0.122 Uiso 1 1 calc R . .
C50 C 0.8034(2) 0.00789(19) 0.6656(3) 0.0426(10) Uani 1 1 d . . .
H50A H 0.8264 0.0355 0.7132 0.051 Uiso 1 1 calc R . .
H50B H 0.7990 -0.0327 0.6927 0.051 Uiso 1 1 calc R . .
C51 C 0.7351(2) 0.03338(18) 0.6278(2) 0.0405(9) Uani 1 1 d . . .
H51A H 0.7108 0.0376 0.6773 0.049 Uiso 1 1 calc R . .
H51B H 0.7401 0.0749 0.6038 0.049 Uiso 1 1 calc R . .
C52 C 0.69436(19) -0.00494(16) 0.5547(2) 0.0359(9) Uani 1 1 d . . .
H52A H 0.7157 -0.0051 0.5019 0.043 Uiso 1 1 calc R . .
H52B H 0.6933 -0.0477 0.5760 0.043 Uiso 1 1 calc R . .
C53 C 0.62456(19) 0.01808(17) 0.5267(2) 0.0369(9) Uani 1 1 d . . .
H53A H 0.6257 0.0609 0.5057 0.044 Uiso 1 1 calc R . .
H53B H 0.6031 0.0180 0.5794 0.044 Uiso 1 1 calc R . .
C54 C 0.58320(19) -0.02023(17) 0.4524(2) 0.0356(9) Uani 1 1 d . . .
H54A H 0.5899 -0.0642 0.4672 0.043 Uiso 1 1 calc R . .
H54B H 0.5359 -0.0108 0.4489 0.043 Uiso 1 1 calc R . .
C55 C 0.60130(19) -0.00788(16) 0.3619(2) 0.0338(8) Uani 1 1 d . . .
H55A H 0.5883 0.0343 0.3424 0.041 Uiso 1 1 calc R . .
H55B H 0.6496 -0.0116 0.3671 0.041 Uiso 1 1 calc R . .
C56 C 0.57351(19) -0.03531(18) 0.2013(2) 0.0374(9) Uani 1 1 d . . .
H56A H 0.6206 -0.0290 0.1992 0.045 Uiso 1 1 calc R . .
H56B H 0.5500 0.0037 0.1845 0.045 Uiso 1 1 calc R . .
C57 C 0.5453(2) -0.0843(2) 0.1342(3) 0.0512(11) Uani 1 1 d . . .
H57A H 0.4971 -0.0872 0.1308 0.061 Uiso 1 1 calc R . .
H57B H 0.5651 -0.1243 0.1545 0.061 Uiso 1 1 calc R . .
C58 C 0.5590(2) -0.0697(2) 0.0407(3) 0.0590(13) Uani 1 1 d . . .
H58A H 0.6070 -0.0736 0.0428 0.071 Uiso 1 1 calc R . .
H58B H 0.5366 -0.1008 -0.0019 0.071 Uiso 1 1 calc R . .
C59 C 0.5369(2) -0.0060(2) 0.0041(3) 0.0538(12) Uani 1 1 d . . .
H59A H 0.5618 0.0253 0.0440 0.065 Uiso 1 1 calc R . .
H59B H 0.5484 -0.0012 -0.0557 0.065 Uiso 1 1 calc R . .
P1 P 0.26497(6) 0.19505(4) 0.32998(7) 0.0410(3) Uani 1 1 d . . .
F1 F 0.25013(16) 0.12915(10) 0.28578(17) 0.0687(8) Uani 1 1 d . . .
F2 F 0.28057(18) 0.25977(11) 0.37478(17) 0.0766(9) Uani 1 1 d . . .
F3 F 0.31730(14) 0.20613(12) 0.26837(17) 0.0649(8) Uani 1 1 d . . .
F4 F 0.32046(15) 0.16507(12) 0.40480(16) 0.0654(8) Uani 1 1 d . . .
F5 F 0.21249(16) 0.18201(14) 0.3911(2) 0.0834(10) Uani 1 1 d . . .
F6 F 0.20970(15) 0.22397(13) 0.25510(19) 0.0790(9) Uani 1 1 d . . .
P2 P 0.22345(6) -0.21910(5) 0.31483(7) 0.0423(3) Uani 1 1 d . . .
F7 F 0.23007(17) -0.28100(12) 0.3707(2) 0.0830(9) Uani 1 1 d . . .
F8 F 0.21631(15) -0.15720(11) 0.25866(17) 0.0656(8) Uani 1 1 d . . .
F9 F 0.28717(14) -0.19242(13) 0.37863(18) 0.0709(8) Uani 1 1 d . . .
F10 F 0.26820(17) -0.24666(14) 0.2510(2) 0.0902(11) Uani 1 1 d . . .
F11 F 0.16016(16) -0.24521(14) 0.2514(2) 0.0894(10) Uani 1 1 d . . .
F12 F 0.17938(15) -0.19026(13) 0.37906(18) 0.0732(8) Uani 1 1 d . . .
N3 N 0.0389(3) -0.1840(2) 0.5444(4) 0.0942(17) Uani 1 1 d . . .
C60 C 0.0780(3) -0.2213(2) 0.5427(4) 0.0659(14) Uani 1 1 d . . .
C61 C 0.1227(3) -0.2668(3) 0.5351(4) 0.0825(17) Uani 1 1 d . . .
H61A H 0.0991 -0.3045 0.5140 0.124 Uiso 1 1 calc R . .
H61B H 0.1511 -0.2741 0.5936 0.124 Uiso 1 1 calc R . .
H61C H 0.1498 -0.2541 0.4922 0.124 Uiso 1 1 calc R . .
N4 N 0.4191(7) -0.3202(4) 0.5293(6) 0.243(6) Uani 1 1 d . . .
C62 C 0.3991(4) -0.3378(3) 0.4564(6) 0.102(2) Uani 1 1 d . . .
C63 C 0.3778(4) -0.3589(4) 0.3736(5) 0.137(3) Uani 1 1 d . . .
H63A H 0.3491 -0.3283 0.3385 0.205 Uiso 1 1 calc R . .
H63B H 0.3530 -0.3968 0.3762 0.205 Uiso 1 1 calc R . .
H63C H 0.4156 -0.3669 0.3453 0.205 Uiso 1 1 calc R . .
O9 O 0.0957(12) 0.3080(7) 0.0419(11) 0.202(10) Uani 0.50 1 d P B 1
H3 H 0.0554 0.3096 0.0188 0.303 Uiso 0.50 1 calc PR B 1
C64 C 0.1147(3) 0.2535(3) 0.0452(6) 0.111(3) Uani 0.50 1 d P B 1
H64A H 0.1472 0.2469 0.1005 0.166 Uiso 0.50 1 d PR B 1
H64B H 0.1348 0.2447 -0.0066 0.166 Uiso 0.50 1 d PR B 1
H64C H 0.0769 0.2263 0.0444 0.166 Uiso 0.50 1 d PR B 1
O9' O 0.1201(7) 0.2947(5) 0.0976(8) 0.111(5) Uani 0.50 1 d P C 2
H4 H 0.0957 0.3238 0.0756 0.166 Uiso 0.50 1 calc PR C 2
C64' C 0.1147(3) 0.2535(3) 0.0452(6) 0.111(3) Uani 0.50 1 d P C 2
H64D H 0.1527 0.2531 0.0157 0.166 Uiso 0.50 1 d PR C 2
H64E H 0.0741 0.2589 0.0002 0.166 Uiso 0.50 1 d PR C 2
H64F H 0.1125 0.2147 0.0767 0.166 Uiso 0.50 1 d PR C 2
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
C1 O1 C13 115.3(3) . .
C15 O2 C14 113.6(4) . .
O2 C14 C13 105.0(4) . .
O2 C14 H14A 110.7 . .
C13 C14 H14A 110.7 . .
O2 C14 H14B 110.7 . .
C13 C14 H14B 110.7 . .
H14A C14 H14B 108.8 . .
O2 C15 C16 115.3(4) . .
O2 C15 H15A 108.5 . .
C16 C15 H15A 108.5 . .
O2 C15 H15B 108.5 . .
C16 C15 H15B 108.5 . .
H15A C15 H15B 107.5 . .
C16 O3 C17 117.5(3) . .
C19 O4 C18 118.1(3) . .
C24 O5 C25 116.2(3) . .
C27 O6 C26 112.7(3) . .
C28 O7 C29 111.7(3) . .
C10 O8 C30 116.5(3) . .
C31 N1 C35 119.5(3) . .
C31 N1 C50 120.7(3) . .
C35 N1 C50 119.6(3) . .
C55 N2 C56 112.7(3) . .
C55 N2 H1 108(3) . .
C56 N2 H1 109(3) . .
C55 N2 H2 106(3) . .
C56 N2 H2 112(3) . .
H1 N2 H2 110(4) . .
C2 C1 O1 122.9(3) . .
C2 C1 C10 120.7(3) . .
O1 C1 C10 116.4(3) . .
C1 C2 C3 119.9(3) . .
C1 C2 H2A 120.0 . .
C3 C2 H2A 120.0 . .
C2 C3 C8 119.5(3) . .
C2 C3 C4 126.3(3) . .
C8 C3 C4 114.2(3) . .
C11 C4 C3 113.8(3) . .
C11 C4 C22 114.2(3) . 3_655
C3 C4 C22 106.0(3) . 3_655
C11 C4 C5 110.8(3) . .
C3 C4 C5 105.4(3) . .
C22 C4 C5 106.0(3) 3_655 .
C6 C5 C4 110.2(3) . .
C6 C5 H5A 109.6 . .
C4 C5 H5A 109.6 . .
C6 C5 H5B 109.6 . .
C4 C5 H5B 109.6 . .
H5A C5 H5B 108.1 . .
C5 C6 C7 111.5(3) . .
C5 C6 H6A 109.3 . .
C7 C6 H6A 109.3 . .
C5 C6 H6B 109.3 . .
C7 C6 H6B 109.3 . .
H6A C6 H6B 108.0 . .
C12 C7 C21 114.9(3) . 3_655
C12 C7 C8 113.7(3) . .
C21 C7 C8 106.0(3) 3_655 .
C12 C7 C6 111.0(3) . .
C21 C7 C6 105.5(3) 3_655 .
C8 C7 C6 105.0(3) . .
C9 C8 C3 120.5(3) . .
C9 C8 C7 125.4(3) . .
C3 C8 C7 114.1(3) . .
C8 C9 C10 119.8(3) . .
C8 C9 H9A 120.1 . .
C10 C9 H9A 120.1 . .
O8 C10 C9 123.7(3) . .
O8 C10 C1 116.7(3) . .
C9 C10 C1 119.6(3) . .
C4 C11 H11A 109.5 . .
C4 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C4 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C7 C12 H12A 109.5 . .
C7 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C7 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
O1 C13 C14 114.9(4) . .
O1 C13 H13A 108.5 . .
C14 C13 H13A 108.5 . .
O1 C13 H13B 108.5 . .
C14 C13 H13B 108.5 . .
H13A C13 H13B 107.5 . .
O3 C16 C15 115.2(4) . .
O3 C16 H16A 108.5 . .
C15 C16 H16A 108.5 . .
O3 C16 H16B 108.5 . .
C15 C16 H16B 108.5 . .
H16A C16 H16B 107.5 . .
O3 C17 C18 107.8(3) . .
O3 C17 H17A 110.1 . .
C18 C17 H17A 110.1 . .
O3 C17 H17B 110.1 . .
C18 C17 H17B 110.1 . .
H17A C17 H17B 108.5 . .
O4 C18 C17 108.4(3) . .
O4 C18 H18A 110.0 . .
C17 C18 H18A 110.0 . .
O4 C18 H18B 110.0 . .
C17 C18 H18B 110.0 . .
H18A C18 H18B 108.4 . .
O4 C19 C20 125.3(3) . .
O4 C19 C24 115.5(3) . .
C20 C19 C24 119.1(3) . .
C21 C20 C19 120.5(3) . .
C21 C20 H20A 119.7 . .
C19 C20 H20A 119.7 . .
C20 C21 C22 120.2(3) . .
C20 C21 C7 125.8(3) . 3_655
C22 C21 C7 114.0(3) . 3_655
C23 C22 C21 119.4(3) . .
C23 C22 C4 126.3(3) . 3_655
C21 C22 C4 114.4(3) . 3_655
C24 C23 C22 120.5(3) . .
C24 C23 H23A 119.8 . .
C22 C23 H23A 119.8 . .
O5 C24 C23 124.2(3) . .
O5 C24 C19 115.5(3) . .
C23 C24 C19 120.3(3) . .
O5 C25 C26 107.8(3) . .
O5 C25 H25A 110.1 . .
C26 C25 H25A 110.1 . .
O5 C25 H25B 110.1 . .
C26 C25 H25B 110.1 . .
H25A C25 H25B 108.5 . .
O6 C26 C25 112.1(3) . .
O6 C26 H26A 109.2 . .
C25 C26 H26A 109.2 . .
O6 C26 H26B 109.2 . .
C25 C26 H26B 109.2 . .
H26A C26 H26B 107.9 . .
O6 C27 C28 109.6(3) . .
O6 C27 H27A 109.8 . .
C28 C27 H27A 109.8 . .
O6 C27 H27B 109.8 . .
C28 C27 H27B 109.8 . .
H27A C27 H27B 108.2 . .
O7 C28 C27 109.2(3) . .
O7 C28 H28A 109.8 . .
C27 C28 H28A 109.8 . .
O7 C28 H28B 109.8 . .
C27 C28 H28B 109.8 . .
H28A C28 H28B 108.3 . .
O7 C29 C30 109.2(3) . .
O7 C29 H29A 109.8 . .
C30 C29 H29A 109.8 . .
O7 C29 H29B 109.8 . .
C30 C29 H29B 109.8 . .
H29A C29 H29B 108.3 . .
O8 C30 C29 108.2(3) . .
O8 C30 H30A 110.1 . .
C29 C30 H30A 110.1 . .
O8 C30 H30B 110.1 . .
C29 C30 H30B 110.1 . .
H30A C30 H30B 108.4 . .
N1 C31 C32 121.2(4) . .
N1 C31 H31A 119.4 . .
C32 C31 H31A 119.4 . .
C31 C32 C33 121.4(4) . .
C31 C32 H32A 119.3 . .
C33 C32 H32A 119.3 . .
C32 C33 C34 115.5(3) . .
C32 C33 C36 122.4(3) . .
C34 C33 C36 122.1(3) . .
C35 C34 C33 121.2(4) . .
C35 C34 H34A 119.4 . .
C33 C34 H34A 119.4 . .
N1 C35 C34 121.0(4) . .
N1 C35 H35A 119.5 . .
C34 C35 H35A 119.5 . .
C37 C36 C41 118.9(3) . .
C37 C36 C33 120.6(3) . .
C41 C36 C33 120.4(3) . .
C38 C37 C36 121.8(4) . .
C38 C37 H37A 119.1 . .
C36 C37 H37A 119.1 . .
C37 C38 C39 117.3(3) . .
C37 C38 C42 120.2(3) . .
C39 C38 C42 122.5(3) . .
C40 C39 C38 123.2(3) . .
C40 C39 H39A 118.4 . .
C38 C39 H39A 118.4 . .
C39 C40 C41 117.7(3) . .
C39 C40 C46 123.3(4) . .
C41 C40 C46 119.0(4) . .
C40 C41 C36 121.1(4) . .
C40 C41 H41A 119.4 . .
C36 C41 H41A 119.4 . .
C44 C42 C45 109.6(4) . .
C44 C42 C43 108.8(4) . .
C45 C42 C43 106.9(4) . .
C44 C42 C38 110.1(3) . .
C45 C42 C38 112.1(3) . .
C43 C42 C38 109.2(3) . .
C42 C43 H43A 109.5 . .
C42 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C42 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C42 C44 H44A 109.5 . .
C42 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C42 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C42 C45 H45A 109.5 . .
C42 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C42 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C48 C46 C49 109.8(4) . .
C48 C46 C40 110.3(4) . .
C49 C46 C40 111.9(4) . .
C48 C46 C47 108.2(4) . .
C49 C46 C47 107.1(4) . .
C40 C46 C47 109.4(3) . .
C46 C47 H47A 109.5 . .
C46 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C46 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C46 C48 H48A 109.5 . .
C46 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C46 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C46 C49 H49A 109.5 . .
C46 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C46 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
N1 C50 C51 111.3(3) . .
N1 C50 H50A 109.4 . .
C51 C50 H50A 109.4 . .
N1 C50 H50B 109.4 . .
C51 C50 H50B 109.4 . .
H50A C50 H50B 108.0 . .
C52 C51 C50 114.7(3) . .
C52 C51 H51A 108.6 . .
C50 C51 H51A 108.6 . .
C52 C51 H51B 108.6 . .
C50 C51 H51B 108.6 . .
H51A C51 H51B 107.6 . .
C53 C52 C51 112.9(3) . .
C53 C52 H52A 109.0 . .
C51 C52 H52A 109.0 . .
C53 C52 H52B 109.0 . .
C51 C52 H52B 109.0 . .
H52A C52 H52B 107.8 . .
C52 C53 C54 113.1(3) . .
C52 C53 H53A 108.9 . .
C54 C53 H53A 108.9 . .
C52 C53 H53B 108.9 . .
C54 C53 H53B 108.9 . .
H53A C53 H53B 107.8 . .
C55 C54 C53 111.8(3) . .
C55 C54 H54A 109.2 . .
C53 C54 H54A 109.2 . .
C55 C54 H54B 109.2 . .
C53 C54 H54B 109.2 . .
H54A C54 H54B 107.9 . .
N2 C55 C54 110.2(3) . .
N2 C55 H55A 109.6 . .
C54 C55 H55A 109.6 . .
N2 C55 H55B 109.6 . .
C54 C55 H55B 109.6 . .
H55A C55 H55B 108.1 . .
N2 C56 C57 112.2(3) . .
N2 C56 H56A 109.2 . .
C57 C56 H56A 109.2 . .
N2 C56 H56B 109.2 . .
C57 C56 H56B 109.2 . .
H56A C56 H56B 107.9 . .
C56 C57 C58 111.2(4) . .
C56 C57 H57A 109.4 . .
C58 C57 H57A 109.4 . .
C56 C57 H57B 109.4 . .
C58 C57 H57B 109.4 . .
H57A C57 H57B 108.0 . .
C59 C58 C57 115.4(4) . .
C59 C58 H58A 108.4 . .
C57 C58 H58A 108.4 . .
C59 C58 H58B 108.4 . .
C57 C58 H58B 108.4 . .
H58A C58 H58B 107.5 . .
C59 C59 C58 114.0(5) 3_655 .
C59 C59 H59A 108.8 3_655 .
C58 C59 H59A 108.8 . .
C59 C59 H59B 108.8 3_655 .
C58 C59 H59B 108.8 . .
H59A C59 H59B 107.7 . .
F2 P1 F6 90.66(17) . .
F2 P1 F3 90.77(16) . .
F6 P1 F3 89.61(16) . .
F2 P1 F5 90.74(17) . .
F6 P1 F5 90.79(18) . .
F3 P1 F5 178.44(16) . .
F2 P1 F4 90.09(16) . .
F6 P1 F4 179.26(17) . .
F3 P1 F4 90.35(16) . .
F5 P1 F4 89.23(17) . .
F2 P1 F1 179.10(19) . .
F6 P1 F1 90.24(16) . .
F3 P1 F1 89.16(16) . .
F5 P1 F1 89.32(17) . .
F4 P1 F1 89.02(15) . .
F11 P2 F10 90.08(19) . .
F11 P2 F9 179.7(2) . .
F10 P2 F9 90.00(18) . .
F11 P2 F7 89.67(18) . .
F10 P2 F7 90.28(17) . .
F9 P2 F7 90.61(17) . .
F11 P2 F12 90.76(19) . .
F10 P2 F12 178.89(18) . .
F9 P2 F12 89.16(17) . .
F7 P2 F12 90.45(16) . .
F11 P2 F8 89.97(17) . .
F10 P2 F8 89.87(16) . .
F9 P2 F8 89.74(15) . .
F7 P2 F8 179.6(2) . .
F12 P2 F8 89.40(16) . .
N3 C60 C61 176.3(7) . .
C60 C61 H61A 109.5 . .
C60 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C60 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
N4 C62 C63 178.4(11) . .
C62 C63 H63A 109.5 . .
C62 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
C62 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C64 O9 H3 109.5 . .
C64 O9 H64E 45.5 . .
H3 O9 H64E 66.8 . .
O9 C64 H64A 109.5 . .
O9 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
O9 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
O9 C64 H64D 105.2 . .
H64A C64 H64D 85.1 . .
H64B C64 H64D 28.8 . .
H64C C64 H64D 134.3 . .
O9 C64 H64E 68.8 . .
H64A C64 H64E 165.4 . .
H64B C64 H64E 84.3 . .
H64C C64 H64E 59.6 . .
H64D C64 H64E 109.5 . .
O9 C64 H64F 143.1 . .
H64A C64 H64F 62.7 . .
H64B C64 H64F 106.9 . .
H64C C64 H64F 50.9 . .
H64D C64 H64F 109.5 . .
H64E C64 H64F 109.4 . .
H64A O9' H4 158.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.392(4) .
O1 C13 1.422(4) .
O2 C15 1.329(6) .
O2 C14 1.442(6) .
C14 C13 1.482(6) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.460(6) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
O3 C16 1.329(5) .
O3 C17 1.422(5) .
O4 C19 1.374(4) .
O4 C18 1.432(4) .
O5 C24 1.379(4) .
O5 C25 1.438(4) .
O6 C27 1.423(4) .
O6 C26 1.429(4) .
O7 C28 1.420(4) .
O7 C29 1.423(4) .
O8 C10 1.381(4) .
O8 C30 1.443(4) .
N1 C31 1.344(5) .
N1 C35 1.353(5) .
N1 C50 1.476(5) .
N2 C55 1.474(5) .
N2 C56 1.495(4) .
N2 H1 0.92(4) .
N2 H2 0.87(5) .
C1 C2 1.381(5) .
C1 C10 1.392(5) .
C2 C3 1.386(5) .
C2 H2A 0.9500 .
C3 C8 1.402(5) .
C3 C4 1.520(5) .
C4 C11 1.516(5) .
C4 C22 1.521(5) 3_655
C4 C5 1.566(5) .
C5 C6 1.531(5) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 C7 1.570(5) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C12 1.507(5) .
C7 C21 1.518(5) 3_655
C7 C8 1.528(5) .
C8 C9 1.380(5) .
C9 C10 1.392(5) .
C9 H9A 0.9500 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.488(5) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.387(5) .
C19 C24 1.406(5) .
C20 C21 1.384(5) .
C20 H20A 0.9500 .
C21 C22 1.402(5) .
C21 C7 1.518(5) 3_655
C22 C23 1.386(5) .
C22 C4 1.521(5) 3_655
C23 C24 1.382(5) .
C23 H23A 0.9500 .
C25 C26 1.491(5) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.486(5) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.485(5) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.368(5) .
C31 H31A 0.9500 .
C32 C33 1.400(5) .
C32 H32A 0.9500 .
C33 C34 1.403(5) .
C33 C36 1.474(5) .
C34 C35 1.372(5) .
C34 H34A 0.9500 .
C35 H35A 0.9500 .
C36 C37 1.390(5) .
C36 C41 1.404(5) .
C37 C38 1.389(5) .
C37 H37A 0.9500 .
C38 C39 1.397(5) .
C38 C42 1.534(5) .
C39 C40 1.389(5) .
C39 H39A 0.9500 .
C40 C41 1.391(5) .
C40 C46 1.533(5) .
C41 H41A 0.9500 .
C42 C44 1.517(6) .
C42 C45 1.532(5) .
C42 C43 1.534(6) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 C48 1.517(6) .
C46 C49 1.530(6) .
C46 C47 1.538(6) .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 C51 1.522(6) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 C52 1.511(5) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 C53 1.509(5) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 C54 1.527(5) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 C55 1.522(5) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 C57 1.515(5) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C57 C58 1.538(5) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 C59 1.534(6) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C59 C59 1.529(8) 3_655
C59 H59A 0.9900 .
C59 H59B 0.9900 .
P1 F2 1.576(2) .
P1 F6 1.580(3) .
P1 F3 1.583(3) .
P1 F5 1.587(3) .
P1 F4 1.591(3) .
P1 F1 1.593(2) .
P2 F11 1.574(3) .
P2 F10 1.585(3) .
P2 F9 1.587(3) .
P2 F7 1.589(3) .
P2 F12 1.591(3) .
P2 F8 1.591(3) .
N3 C60 1.152(7) .
C60 C61 1.378(7) .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
N4 C62 1.171(9) .
C62 C63 1.333(9) .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
O9 C64 1.251(17) .
O9 H3 0.8400 .
O9 H64E 1.2813 .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C64 H64D 0.9791 .
C64 H64E 0.9808 .
C64 H64F 0.9803 .
O9' H64A 1.1824 .
O9' H4 0.8400 .
