#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/55/1505546.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_1505546
loop_
_publ_author_name
'Han, Tao'
'Chen, Chuan-Feng'
_publ_section_title
;
 Formation of ternary complexes between a macrotricyclic host and
 hetero-guest pairs: an acid-base controlled selective complexation
 process.
;
_journal_issue                   21
_journal_name_full               'Organic letters'
_journal_page_first              4207
_journal_page_last               4210
_journal_paper_doi               10.1021/ol701770h
_journal_volume                  9
_journal_year                    2007
_chemical_formula_moiety         'C47.33 H51.97 F7.20 N2.20 O9.19 P1.20'
_chemical_formula_sum            'C47.33 H51.97 F7.2 N2.2 O9.19 P1.2'
_chemical_formula_weight         972.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.74(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.706(3)
_cell_length_b                   20.186(4)
_cell_length_c                   19.259(4)
_cell_measurement_reflns_used    1834
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.6
_cell_volume                     4754.4(19)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35290
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.150
_exptl_absorpt_correction_T_max  0.9764
_exptl_absorpt_correction_T_min  0.9621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2031
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.846
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       0.010(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.626
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     857
_refine_ls_number_reflns         8354
_refine_ls_number_restraints     139
_refine_ls_restrained_S_all      1.660
_refine_ls_R_factor_all          0.1420
_refine_ls_R_factor_gt           0.1278
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3852
_refine_ls_wR_factor_ref         0.3975
_reflns_number_gt                6938
_reflns_number_total             8354
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol701770h-file004.cif
_cod_data_source_block           r070528a
_cod_original_cell_volume        4754.5(16)
_cod_original_formula_sum        'C47.33 H51.97 F7.20 N2.20 O9.19 P1.20'
_cod_database_code               1505546
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.3801(3) 0.28542(17) 0.84143(18) 0.0617(11) Uani 1 1 d . A .
O2 O 0.3404(3) 0.21370(16) 0.96304(17) 0.0628(11) Uani 1 1 d D . .
O3 O 0.3744(3) 0.19768(18) 1.11158(17) 0.0597(10) Uani 1 1 d D . .
O4 O 0.5450(2) 0.27751(15) 1.19847(16) 0.0437(8) Uani 1 1 d . . .
O5 O 0.5661(3) 0.30037(18) 0.81411(19) 0.0634(11) Uani 1 1 d . B .
O6 O 0.7528(4) 0.2457(2) 0.9087(2) 0.0797(13) Uani 1 1 d D . .
O7 O 0.8182(4) 0.24915(16) 1.05817(18) 0.0663(11) Uani 1 1 d . B .
O8 O 0.7339(2) 0.29845(15) 1.17584(16) 0.0432(8) Uani 1 1 d . . .
P1 P 0.52168(19) 0.12738(14) 0.40183(13) 0.0675(7) Uani 0.65 1 d P . .
F1 F 0.6435(5) 0.1281(3) 0.4535(3) 0.0921(18) Uani 0.65 1 d P . .
F2 F 0.5662(6) 0.1132(4) 0.3379(3) 0.113(2) Uani 0.65 1 d P . .
F3 F 0.5143(6) 0.0482(4) 0.4194(5) 0.122(3) Uani 0.65 1 d P . .
F4 F 0.4673(6) 0.1413(4) 0.4637(4) 0.115(2) Uani 0.65 1 d P . .
F5 F 0.5350(5) 0.1965(4) 0.3856(4) 0.111(3) Uani 0.65 1 d P . .
F6 F 0.4040(5) 0.1241(4) 0.3515(4) 0.112(2) Uani 0.65 1 d P . .
C1 C 0.2334(3) 0.4850(2) 0.6898(2) 0.0359(9) Uani 1 1 d . . .
C2 C 0.3204(4) 0.4343(2) 0.7255(2) 0.0388(10) Uani 1 1 d . . .
C3 C 0.3040(4) 0.3822(2) 0.7694(2) 0.0441(11) Uani 1 1 d . . .
H3 H 0.2346 0.3763 0.7782 0.053 Uiso 1 1 calc R . .
C4 C 0.3886(4) 0.3392(2) 0.7998(2) 0.0467(12) Uani 1 1 d . . .
C5 C 0.4907(4) 0.3489(2) 0.7857(2) 0.0488(12) Uani 1 1 d . . .
C6 C 0.5088(4) 0.4010(2) 0.7442(2) 0.0451(11) Uani 1 1 d . . .
H6 H 0.5788 0.4076 0.7364 0.054 Uiso 1 1 calc R . .
C7 C 0.4218(4) 0.4446(2) 0.7134(2) 0.0388(10) Uani 1 1 d . . .
C8 C 0.4281(3) 0.5062(2) 0.6669(2) 0.0372(10) Uani 1 1 d . . .
C9 C 0.3361(3) 0.49578(19) 0.5984(2) 0.0376(10) Uani 1 1 d . . .
C10 C 0.3481(4) 0.4965(2) 0.5287(2) 0.0408(10) Uani 1 1 d . . .
H10 H 0.4177 0.5050 0.5211 0.049 Uiso 1 1 calc R . .
C11 C 0.2571(4) 0.4848(2) 0.4696(2) 0.0454(11) Uani 1 1 d . . .
H11 H 0.2649 0.4849 0.4219 0.055 Uiso 1 1 calc R . .
C12 C 0.1558(4) 0.4730(2) 0.4814(2) 0.0434(11) Uani 1 1 d . . .
H12 H 0.0942 0.4647 0.4416 0.052 Uiso 1 1 calc R . .
C13 C 0.1437(4) 0.4733(2) 0.5508(2) 0.0412(10) Uani 1 1 d . . .
H13 H 0.0738 0.4659 0.5584 0.049 Uiso 1 1 calc R . .
C14 C 0.2334(3) 0.48422(19) 0.6091(2) 0.0353(9) Uani 1 1 d . . .
C15 C 0.2859(3) 0.5510(2) 0.7194(2) 0.0353(9) Uani 1 1 d . . .
C16 C 0.2416(3) 0.5967(2) 0.7573(2) 0.0347(9) Uani 1 1 d . . .
H16 H 0.1713 0.5893 0.7643 0.042 Uiso 1 1 calc R . .
C17 C 0.3009(3) 0.6537(2) 0.7854(2) 0.0363(10) Uani 1 1 d . . .
C18 C 0.4039(3) 0.6646(2) 0.7731(2) 0.0385(10) Uani 1 1 d . . .
C19 C 0.4472(3) 0.6192(2) 0.7337(2) 0.0375(10) Uani 1 1 d . . .
H19 H 0.5162 0.6270 0.7250 0.045 Uiso 1 1 calc R . .
C20 C 0.3879(3) 0.5624(2) 0.7072(2) 0.0360(9) Uani 1 1 d . . .
C21 C 0.1215(4) 0.4740(2) 0.7014(2) 0.0421(10) Uani 1 1 d . . .
H21A H 0.0886 0.4341 0.6755 0.063 Uiso 1 1 calc R . .
H21B H 0.0748 0.5123 0.6832 0.063 Uiso 1 1 calc R . .
H21C H 0.1288 0.4685 0.7531 0.063 Uiso 1 1 calc R . .
C22 C 0.5395(4) 0.5182(2) 0.6549(3) 0.0452(11) Uani 1 1 d . . .
H22A H 0.5606 0.4797 0.6308 0.068 Uiso 1 1 calc R . .
H22B H 0.5935 0.5251 0.7015 0.068 Uiso 1 1 calc R . .
H22C H 0.5365 0.5576 0.6247 0.068 Uiso 1 1 calc R . .
C23 C 0.2745(5) 0.2748(3) 0.8535(3) 0.0597(14) Uani 1 1 d . . .
H23A H 0.2174 0.2746 0.8068 0.072 Uiso 1 1 calc R A .
H23B H 0.2579 0.3110 0.8835 0.072 Uiso 1 1 calc R . .
C24 C 0.2750(7) 0.2097(3) 0.8909(3) 0.082(2) Uani 1 1 d . A .
H24A H 0.1994 0.1974 0.8903 0.098 Uiso 1 1 calc R . .
H24B H 0.3041 0.1748 0.8650 0.098 Uiso 1 1 calc R . .
C25 C 0.3258(10) 0.1507(3) 0.9969(4) 0.063(3) Uani 0.664(13) 1 d PD A 1
H25A H 0.3400 0.1133 0.9674 0.076 Uiso 0.664(13) 1 calc PR A 1
H25B H 0.2498 0.1469 1.0005 0.076 Uiso 0.664(13) 1 calc PR A 1
C26 C 0.4040(7) 0.1482(4) 1.0705(4) 0.060(2) Uani 0.664(13) 1 d PDU A 1
H26A H 0.4006 0.1044 1.0928 0.072 Uiso 0.664(13) 1 calc PR A 1
H26B H 0.4797 0.1555 1.0674 0.072 Uiso 0.664(13) 1 calc PR A 1
C31 C 0.8234(6) 0.1979(3) 0.9470(3) 0.040(2) Uani 0.617(16) 1 d PD B 1
H31A H 0.9000 0.2116 0.9526 0.048 Uiso 0.617(16) 1 calc PR B 1
H31B H 0.8109 0.1554 0.9205 0.048 Uiso 0.617(16) 1 calc PR B 1
C25' C 0.4176(19) 0.1628(8) 1.0004(7) 0.087(9) Uani 0.336(13) 1 d PD A 2
H25C H 0.4776 0.1578 0.9770 0.105 Uiso 0.336(13) 1 calc PR A 2
H25D H 0.3797 0.1196 0.9982 0.105 Uiso 0.336(13) 1 calc PR A 2
C26' C 0.4635(11) 0.1843(10) 1.0788(7) 0.069(4) Uani 0.336(13) 1 d PDU A 2
C31' C 0.7211(13) 0.1913(7) 0.9447(6) 0.124(12) Uani 0.383(16) 1 d PD B 2
H31C H 0.7234 0.1496 0.9180 0.148 Uiso 0.383(16) 1 calc PR B 2
H31D H 0.6461 0.1976 0.9494 0.148 Uiso 0.383(16) 1 calc PR B 2
C32 C 0.8041(6) 0.1893(3) 1.0190(3) 0.0721(18) Uani 1 1 d D . .
H32A H 0.7311 0.1732 1.0132 0.087 Uiso 0.664(13) 1 d PR A 1
H32B H 0.8542 0.1568 1.0456 0.087 Uiso 0.664(13) 1 d PR A 1
H32C H 0.7820 0.1556 1.0473 0.087 Uiso 0.336(13) 1 d PR A 2
H32D H 0.8731 0.1762 1.0120 0.087 Uiso 0.336(13) 1 d PR A 2
C27 C 0.4144(5) 0.1928(2) 1.1870(2) 0.0544(13) Uani 1 1 d . A .
H27A H 0.4780 0.1624 1.1995 0.065 Uiso 1 1 calc R . .
H27B H 0.3569 0.1743 1.2073 0.065 Uiso 1 1 calc R . .
C28 C 0.4478(4) 0.2597(2) 1.2189(2) 0.0443(11) Uani 1 1 d . . .
H28A H 0.3891 0.2924 1.1998 0.053 Uiso 1 1 calc R A .
H28B H 0.4630 0.2581 1.2720 0.053 Uiso 1 1 calc R . .
C29 C 0.6695(5) 0.3077(3) 0.8027(3) 0.0624(15) Uani 1 1 d . . .
H29A H 0.7049 0.3485 0.8268 0.075 Uiso 1 1 calc R B .
H29B H 0.6628 0.3115 0.7504 0.075 Uiso 1 1 calc R . .
C30 C 0.7381(5) 0.2476(3) 0.8335(3) 0.0608(14) Uani 1 1 d . B .
H30A H 0.7009 0.2068 0.8110 0.073 Uiso 1 1 calc R . .
H30B H 0.8100 0.2503 0.8229 0.073 Uiso 1 1 calc R . .
C33 C 0.8631(4) 0.2396(3) 1.1334(3) 0.0555(13) Uani 1 1 d . . .
H33A H 0.9426 0.2310 1.1439 0.067 Uiso 1 1 calc R B .
H33B H 0.8285 0.2006 1.1495 0.067 Uiso 1 1 calc R . .
C34 C 0.8440(4) 0.2999(2) 1.1735(3) 0.0464(11) Uani 1 1 d . B .
H34A H 0.8935 0.2998 1.2231 0.056 Uiso 1 1 calc R . .
H34B H 0.8582 0.3405 1.1486 0.056 Uiso 1 1 calc R . .
C35 C 1.2720(7) 0.0966(5) 0.5027(5) 0.060(2) Uani 0.60 1 d P C 1
H35A H 1.2984 0.1251 0.4719 0.072 Uiso 0.60 1 calc PR C 1
C36 C 1.335(3) 0.0421(18) 0.5412(15) 0.151(14) Uani 0.60 1 d P C 1
H36A H 1.4063 0.0375 0.5356 0.181 Uiso 0.60 1 calc PR C 1
C37 C 1.3094(8) 0.0022(5) 0.5788(5) 0.057(2) Uani 0.60 1 d P C 1
H37A H 1.3566 -0.0333 0.5997 0.068 Uiso 0.60 1 calc PR C 1
C38 C 1.2093(15) 0.0098(7) 0.5905(7) 0.060(3) Uani 0.60 1 d P C 1
H38A H 1.1863 -0.0206 0.6211 0.072 Uiso 0.60 1 calc PR C 1
C39 C 1.1416(7) 0.0596(4) 0.5598(4) 0.0433(17) Uani 0.60 1 d P C 1
C40 C 1.0260(11) 0.0708(5) 0.5709(5) 0.039(2) Uani 0.60 1 d P C 1
C41 C 0.9812(7) 0.0228(5) 0.6019(4) 0.051(2) Uani 0.60 1 d P C 1
H41A H 1.0183 -0.0176 0.6174 0.061 Uiso 0.60 1 calc PR C 1
C42 C 0.8776(11) 0.0355(6) 0.6102(7) 0.053(3) Uani 0.60 1 d P C 1
H42A H 0.8404 0.0021 0.6290 0.064 Uiso 0.60 1 calc PR C 1
C43 C 0.8285(8) 0.0965(5) 0.5910(5) 0.057(2) Uani 0.60 1 d P C 1
H43A H 0.7589 0.1060 0.5980 0.068 Uiso 0.60 1 calc PR C 1
C44 C 0.8812(7) 0.1418(5) 0.5622(5) 0.048(2) Uani 0.60 1 d P C 1
H44A H 0.8468 0.1833 0.5479 0.058 Uiso 0.60 1 calc PR C 1
C45 C 1.1003(6) 0.1541(4) 0.4774(4) 0.0460(18) Uani 0.60 1 d P C 1
H45A H 1.0482 0.1348 0.4343 0.055 Uiso 0.60 1 calc PR C 1
H45B H 1.1432 0.1887 0.4608 0.055 Uiso 0.60 1 calc PR C 1
C46 C 1.0393(7) 0.1844(4) 0.5242(5) 0.0520(19) Uani 0.60 1 d P C 1
H46A H 0.9855 0.2167 0.4963 0.062 Uiso 0.60 1 calc PR C 1
H46B H 1.0902 0.2081 0.5646 0.062 Uiso 0.60 1 calc PR C 1
N1 N 1.1721(8) 0.1037(4) 0.5144(3) 0.047(2) Uani 0.60 1 d P C 1
N2 N 0.9818(5) 0.1309(3) 0.5527(4) 0.0488(16) Uani 0.60 1 d P C 1
P2 P 0.6269(2) 0.0498(2) 0.71315(15) 0.0935(13) Uani 0.55 1 d PD D 1
F7 F 0.5418(7) 0.1024(5) 0.7135(6) 0.135(5) Uani 0.356(3) 1 d PDU D 1
F8 F 0.7242(6) 0.1014(4) 0.7253(4) 0.071(3) Uani 0.356(3) 1 d PDU D 1
F9 F 0.6502(8) 0.0384(6) 0.7958(4) 0.095(3) Uani 0.356(3) 1 d PDU D 1
F10 F 0.5384(9) -0.0088(5) 0.6984(6) 0.110(4) Uani 0.356(3) 1 d PDU D 1
F11 F 0.6083(9) 0.0555(6) 0.6286(4) 0.083(3) Uani 0.356(3) 1 d PDU D 1
F12 F 0.7133(8) -0.0053(5) 0.7085(7) 0.082(3) Uani 0.356(3) 1 d PDU D 1
F7' F 0.6020(13) 0.0903(7) 0.7803(7) 0.068(4) Uani 0.194(3) 1 d PDU D 3
F8' F 0.7492(11) 0.0739(13) 0.7406(15) 0.35(5) Uani 0.194(3) 1 d PDU D 3
F9' F 0.6547(17) -0.0120(7) 0.7662(10) 0.128(9) Uani 0.194(3) 1 d PDU D 3
F10' F 0.5017(9) 0.0305(10) 0.6913(9) 0.098(7) Uani 0.194(3) 1 d PDU D 3
F11' F 0.595(4) 0.1154(11) 0.6666(12) 0.18(2) Uani 0.194(3) 1 d PDU D 3
F12' F 0.690(5) 0.015(3) 0.663(3) 0.23(2) Uani 0.194(3) 1 d PDU D 3
C47 C 1.2039(10) 0.0427(7) 0.5390(8) 0.069(5) Uani 0.353(6) 1 d PG D 2
C48 C 1.1642(11) -0.0021(6) 0.5805(7) 0.086(14) Uani 0.353(6) 1 d PG D 2
H48A H 1.2065 -0.0399 0.6004 0.103 Uiso 0.353(6) 1 calc PR D 2
C49 C 1.0628(11) 0.0082(6) 0.5930(7) 0.057(4) Uani 0.353(6) 1 d PG D 2
H49A H 1.0356 -0.0224 0.6214 0.068 Uiso 0.353(6) 1 calc PR D 2
C50 C 1.0010(9) 0.0634(7) 0.5639(8) 0.122(19) Uani 0.353(6) 1 d PG D 2
C51 C 1.0406(12) 0.1082(6) 0.5224(8) 0.067(5) Uani 0.353(6) 1 d PG D 2
H51A H 0.9984 0.1459 0.5025 0.081 Uiso 0.353(6) 1 calc PR D 2
C52 C 1.1421(12) 0.0979(6) 0.5099(8) 0.18(3) Uani 0.353(6) 1 d PG D 2
H52A H 1.1692 0.1285 0.4815 0.211 Uiso 0.353(6) 1 calc PR D 2
O9 O 1.3162(19) 0.0415(6) 0.5250(10) 0.074(7) Uani 0.353(6) 1 d P D 2
H9A H 1.3499 0.0072 0.5433 0.111 Uiso 0.353(6) 1 calc PR D 2
C53 C 0.8873(8) 0.0779(7) 0.5802(7) 0.059(4) Uani 0.353(6) 1 d PG D 2
C54 C 0.8546(10) 0.0375(7) 0.6291(8) 0.084(12) Uani 0.353(6) 1 d PG D 2
H54A H 0.8992 0.0014 0.6511 0.101 Uiso 0.353(6) 1 calc PR D 2
C55 C 0.7567(11) 0.0501(7) 0.6458(7) 0.085(6) Uani 0.353(6) 1 d PG D 2
H55A H 0.7344 0.0226 0.6792 0.102 Uiso 0.353(6) 1 calc PR D 2
C56 C 0.6915(9) 0.1030(6) 0.6136(7) 0.070(5) Uani 0.353(6) 1 d PG D 2
C57 C 0.7242(10) 0.1433(6) 0.5648(7) 0.092(6) Uani 0.353(6) 1 d PG D 2
H57A H 0.6796 0.1795 0.5428 0.111 Uiso 0.353(6) 1 calc PR D 2
C58 C 0.8220(11) 0.1308(6) 0.5480(7) 0.065(5) Uani 0.353(6) 1 d PG D 2
H58A H 0.8444 0.1583 0.5146 0.078 Uiso 0.353(6) 1 calc PR D 2
O10 O 0.5927(13) 0.1087(13) 0.6290(9) 0.111(7) Uani 0.353(6) 1 d P D 2
H10A H 0.5599 0.1425 0.6086 0.167 Uiso 0.353(6) 1 calc PR D 2
N3 N 0.6133(9) 0.3623(4) 0.5973(6) 0.147(4) Uani 1 1 d D . .
C59 C 0.6116(9) 0.3107(5) 0.5823(8) 0.173(6) Uani 1 1 d D . .
C60 C 0.6270(9) 0.2357(5) 0.5862(9) 0.196(8) Uani 1 1 d D . .
H60A H 0.6913 0.2238 0.5700 0.293 Uiso 1 1 calc R . .
H60B H 0.5620 0.2142 0.5551 0.293 Uiso 1 1 calc R . .
H60C H 0.6376 0.2208 0.6361 0.293 Uiso 1 1 calc R . .
O11 O 0.5253(13) 0.1581(8) 0.8778(10) 0.159(6) Uani 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
C4 O1 C23 115.9(4) .
C24 O2 C25 106.0(4) .
C24 O2 C25' 125.3(7) .
C25 O2 C25' 47.3(9) .
C26 O3 C27 117.4(5) .
C26 O3 C26' 42.3(7) .
C27 O3 C26' 109.2(7) .
C18 O4 C28 116.8(3) 3_667
C5 O5 C29 116.4(4) .
C31 O6 C30 116.9(5) .
C31 O6 C31' 55.1(7) .
C30 O6 C31' 123.3(7) .
C32 O7 C33 112.8(4) .
C17 O8 C34 118.2(3) 3_667
F5 P1 F2 85.2(4) .
F5 P1 F6 93.2(4) .
F2 P1 F6 89.6(4) .
F5 P1 F4 95.3(5) .
F2 P1 F4 175.8(4) .
F6 P1 F4 86.2(4) .
F5 P1 F1 88.6(4) .
F2 P1 F1 89.8(4) .
F6 P1 F1 178.1(4) .
F4 P1 F1 94.4(4) .
F5 P1 F3 176.4(4) .
F2 P1 F3 92.2(5) .
F6 P1 F3 89.3(4) .
F4 P1 F3 87.5(4) .
F1 P1 F3 88.9(4) .
C21 C1 C2 115.5(4) .
C21 C1 C15 113.8(3) .
C2 C1 C15 103.1(3) .
C21 C1 C14 113.6(3) .
C2 C1 C14 104.3(3) .
C15 C1 C14 105.3(3) .
C7 C2 C3 120.8(4) .
C7 C2 C1 114.6(4) .
C3 C2 C1 124.6(4) .
C4 C3 C2 120.1(5) .
C4 C3 H3 120.0 .
C2 C3 H3 120.0 .
O1 C4 C3 124.7(5) .
O1 C4 C5 116.4(4) .
C3 C4 C5 118.8(4) .
O5 C5 C6 124.6(5) .
O5 C5 C4 113.7(4) .
C6 C5 C4 121.7(4) .
C5 C6 C7 119.0(4) .
C5 C6 H6 120.5 .
C7 C6 H6 120.5 .
C2 C7 C6 119.6(4) .
C2 C7 C8 114.5(4) .
C6 C7 C8 125.9(4) .
C22 C8 C9 114.8(4) .
C22 C8 C20 114.3(3) .
C9 C8 C20 104.9(3) .
C22 C8 C7 114.5(4) .
C9 C8 C7 104.0(3) .
C20 C8 C7 102.9(3) .
C10 C9 C14 119.7(4) .
C10 C9 C8 125.2(4) .
C14 C9 C8 115.1(4) .
C9 C10 C11 119.9(4) .
C9 C10 H10 120.1 .
C11 C10 H10 120.1 .
C12 C11 C10 119.5(4) .
C12 C11 H11 120.2 .
C10 C11 H11 120.2 .
C11 C12 C13 120.5(4) .
C11 C12 H12 119.8 .
C13 C12 H12 119.8 .
C14 C13 C12 120.0(4) .
C14 C13 H13 120.0 .
C12 C13 H13 120.0 .
C13 C14 C9 120.4(4) .
C13 C14 C1 126.1(4) .
C9 C14 C1 113.5(3) .
C16 C15 C20 120.5(4) .
C16 C15 C1 125.3(4) .
C20 C15 C1 114.2(3) .
C15 C16 C17 119.7(4) .
C15 C16 H16 120.1 .
C17 C16 H16 120.1 .
O8 C17 C16 124.9(4) 3_667
O8 C17 C18 115.7(4) 3_667
C16 C17 C18 119.4(4) .
O4 C18 C19 124.1(4) 3_667
O4 C18 C17 115.2(4) 3_667
C19 C18 C17 120.7(4) .
C20 C19 C18 119.1(4) .
C20 C19 H19 120.4 .
C18 C19 H19 120.4 .
C19 C20 C15 120.5(4) .
C19 C20 C8 124.9(4) .
C15 C20 C8 114.5(4) .
C1 C21 H21A 109.5 .
C1 C21 H21B 109.5 .
H21A C21 H21B 109.5 .
C1 C21 H21C 109.5 .
H21A C21 H21C 109.5 .
H21B C21 H21C 109.5 .
C8 C22 H22A 109.5 .
C8 C22 H22B 109.5 .
H22A C22 H22B 109.5 .
C8 C22 H22C 109.5 .
H22A C22 H22C 109.5 .
H22B C22 H22C 109.5 .
O1 C23 C24 109.0(5) .
O1 C23 H23A 109.9 .
C24 C23 H23A 109.9 .
O1 C23 H23B 109.9 .
C24 C23 H23B 109.9 .
H23A C23 H23B 108.3 .
O2 C24 C23 110.3(4) .
O2 C24 H24A 109.6 .
C23 C24 H24A 109.6 .
O2 C24 H24B 109.6 .
C23 C24 H24B 109.6 .
H24A C24 H24B 108.1 .
O2 C25 C26 108.6(6) .
O2 C25 H25A 110.0 .
C26 C25 H25A 110.0 .
O2 C25 H25B 110.0 .
C26 C25 H25B 110.0 .
H25A C25 H25B 108.3 .
O3 C26 C25 107.7(6) .
O3 C26 H26A 110.2 .
C25 C26 H26A 110.2 .
O3 C26 H26B 110.2 .
C25 C26 H26B 110.2 .
H26A C26 H26B 108.5 .
O6 C31 C32 109.4(5) .
O6 C31 H31A 109.8 .
C32 C31 H31A 109.8 .
O6 C31 H31B 109.8 .
C32 C31 H31B 109.8 .
H31A C31 H31B 108.2 .
O6 C31 H32D 144.5 .
C32 C31 H32D 39.6 .
H31A C31 H32D 77.6 .
H31B C31 H32D 99.8 .
O2 C25' C26' 108.1(10) .
O2 C25' H25C 110.1 .
C26' C25' H25C 110.1 .
O2 C25' H25D 110.1 .
C26' C25' H25D 110.1 .
H25C C25' H25D 108.4 .
O3 C26' C25' 110.3(12) .
O6 C31' C32 105.2(8) .
O6 C31' H31C 110.7 .
C32 C31' H31C 110.7 .
O6 C31' H31D 110.7 .
C32 C31' H31D 110.7 .
H31C C31' H31D 108.8 .
O6 C31' H32A 136.8 .
C32 C31' H32A 38.3 .
H31C C31' H32A 105.8 .
H31D C31' H32A 77.4 .
O7 C32 C31 111.8(4) .
O7 C32 C31' 115.7(7) .
C31 C32 C31' 50.9(7) .
O7 C32 H32A 109.3 .
C31 C32 H32A 109.3 .
C31' C32 H32A 60.1 .
O7 C32 H32B 109.3 .
C31 C32 H32B 109.0 .
C31' C32 H32B 134.9 .
H32A C32 H32B 108.0 .
O7 C32 H32C 108.5 .
C31 C32 H32C 139.6 .
C31' C32 H32C 108.4 .
H32A C32 H32C 53.4 .
H32B C32 H32C 57.7 .
O7 C32 H32D 108.9 .
C31 C32 H32D 60.8 .
C31' C32 H32D 107.4 .
H32A C32 H32D 141.3 .
H32B C32 H32D 52.3 .
H32C C32 H32D 107.7 .
O3 C27 C28 110.0(4) .
O3 C27 H27A 109.7 .
C28 C27 H27A 109.7 .
O3 C27 H27B 109.7 .
C28 C27 H27B 109.7 .
H27A C27 H27B 108.2 .
O4 C28 C27 106.5(4) .
O4 C28 H28A 110.4 .
C27 C28 H28A 110.4 .
O4 C28 H28B 110.4 .
C27 C28 H28B 110.4 .
H28A C28 H28B 108.6 .
O5 C29 C30 108.6(5) .
O5 C29 H29A 110.0 .
C30 C29 H29A 110.0 .
O5 C29 H29B 110.0 .
C30 C29 H29B 110.0 .
H29A C29 H29B 108.4 .
O6 C30 C29 109.0(4) .
O6 C30 H30A 109.9 .
C29 C30 H30A 109.9 .
O6 C30 H30B 109.9 .
C29 C30 H30B 109.9 .
H30A C30 H30B 108.3 .
O7 C33 C34 109.8(4) .
O7 C33 H33A 109.7 .
C34 C33 H33A 109.7 .
O7 C33 H33B 109.7 .
C34 C33 H33B 109.7 .
H33A C33 H33B 108.2 .
O8 C34 C33 107.5(4) .
O8 C34 H34A 110.2 .
C33 C34 H34A 110.2 .
O8 C34 H34B 110.2 .
C33 C34 H34B 110.2 .
H34A C34 H34B 108.5 .
N1 C35 C36 114.0(17) .
N1 C35 H35A 123.0 .
C36 C35 H35A 123.0 .
C37 C36 C35 129(3) .
C37 C36 H36A 115.4 .
C35 C36 H36A 115.4 .
C36 C37 C38 116.4(18) .
C36 C37 H37A 121.8 .
C38 C37 H37A 121.8 .
C39 C38 C37 121.7(12) .
C39 C38 H38A 119.1 .
C37 C38 H38A 119.1 .
C38 C39 N1 120.3(11) .
C38 C39 C40 124.0(10) .
N1 C39 C40 115.7(8) .
C41 C40 N2 124.7(9) .
C41 C40 C39 119.1(7) .
N2 C40 C39 116.0(9) .
C40 C41 C42 116.5(9) .
C40 C41 H41A 121.7 .
C42 C41 H41A 121.7 .
C43 C42 C41 120.3(12) .
C43 C42 H42A 119.9 .
C41 C42 H42A 119.9 .
C44 C43 C42 118.6(11) .
C44 C43 H43A 120.7 .
C42 C43 H43A 120.7 .
C43 C44 N2 122.6(9) .
C43 C44 H44A 118.7 .
N2 C44 H44A 118.7 .
N1 C45 C46 111.2(6) .
N1 C45 H45A 109.4 .
C46 C45 H45A 109.4 .
N1 C45 H45B 109.4 .
C46 C45 H45B 109.4 .
H45A C45 H45B 108.0 .
C45 C46 N2 108.5(7) .
C45 C46 H46A 110.0 .
N2 C46 H46A 110.0 .
C45 C46 H46B 110.0 .
N2 C46 H46B 110.0 .
H46A C46 H46B 108.4 .
C35 N1 C39 118.4(8) .
C35 N1 C45 119.6(8) .
C39 N1 C45 121.9(9) .
C40 N2 C44 117.0(8) .
C40 N2 C46 122.6(8) .
C44 N2 C46 120.4(7) .
F7 P2 F9 92.1(5) .
F7 P2 F8 93.9(5) .
F9 P2 F8 91.3(4) .
F7 P2 F12 177.1(6) .
F9 P2 F12 90.7(6) .
F8 P2 F12 86.9(5) .
F7 P2 F11 92.7(5) .
F9 P2 F11 175.0(7) .
F8 P2 F11 89.9(4) .
F12 P2 F11 84.5(6) .
F7 P2 F10 92.9(5) .
F9 P2 F10 90.0(4) .
F8 P2 F10 173.0(6) .
F12 P2 F10 86.2(7) .
F11 P2 F10 88.2(4) .
C48 C47 C52 120.0 .
C48 C47 O9 126.6(9) .
C52 C47 O9 113.3(9) .
C49 C48 C47 120.0 .
C49 C48 H48A 120.0 .
C47 C48 H48A 120.0 .
C50 C49 C48 120.0 .
C50 C49 H49A 120.0 .
C48 C49 H49A 120.0 .
C51 C50 C49 120.0 .
C51 C50 C53 119.1(9) .
C49 C50 C53 120.9(9) .
C50 C51 C52 120.0 .
C50 C51 H51A 120.0 .
C52 C51 H51A 120.0 .
C51 C52 C47 120.0 .
C51 C52 H52A 120.0 .
C47 C52 H52A 120.0 .
C47 O9 H9A 109.5 .
C54 C53 C58 120.0 .
C54 C53 C50 118.8(9) .
C58 C53 C50 121.2(9) .
C53 C54 C55 120.0 .
C53 C54 H54A 120.0 .
C55 C54 H54A 120.0 .
C56 C55 C54 120.0 .
C56 C55 H55A 120.0 .
C54 C55 H55A 120.0 .
O10 C56 C55 116.0(12) .
O10 C56 C57 123.8(11) .
C55 C56 C57 120.0 .
C58 C57 C56 120.0 .
C58 C57 H57A 120.0 .
C56 C57 H57A 120.0 .
C57 C58 C53 120.0 .
C57 C58 H58A 120.0 .
C53 C58 H58A 120.0 .
C56 O10 H10A 109.5 .
N3 C59 C60 162.1(16) .
C59 C60 H60A 109.5 .
C59 C60 H60B 109.5 .
H60A C60 H60B 109.5 .
C59 C60 H60C 109.5 .
H60A C60 H60C 109.5 .
H60B C60 H60C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C4 1.372(6) .
O1 C23 1.439(7) .
O2 C24 1.414(7) .
O2 C25 1.465(7) .
O2 C25' 1.467(10) .
O3 C26 1.387(7) .
O3 C27 1.407(6) .
O3 C26' 1.464(10) .
O4 C18 1.376(5) 3_667
O4 C28 1.439(5) .
O5 C5 1.376(5) .
O5 C29 1.398(7) .
O6 C31 1.386(6) .
O6 C30 1.410(6) .
O6 C31' 1.414(10) .
O7 C32 1.410(6) .
O7 C33 1.420(6) .
O8 C17 1.367(5) 3_667
O8 C34 1.412(5) .
P1 F5 1.450(8) .
P1 F2 1.516(7) .
P1 F6 1.548(7) .
P1 F4 1.556(7) .
P1 F1 1.597(6) .
P1 F3 1.642(8) .
C1 C21 1.515(6) .
C1 C2 1.526(6) .
C1 C15 1.530(6) .
C1 C14 1.554(6) .
C2 C7 1.384(6) .
C2 C3 1.400(6) .
C3 C4 1.381(7) .
C3 H3 0.9500 .
C4 C5 1.410(7) .
C5 C6 1.377(7) .
C6 C7 1.411(6) .
C6 H6 0.9500 .
C7 C8 1.547(6) .
C8 C22 1.515(6) .
C8 C9 1.521(6) .
C8 C20 1.537(6) .
C9 C10 1.392(6) .
C9 C14 1.396(6) .
C10 C11 1.405(7) .
C10 H10 0.9500 .
C11 C12 1.387(7) .
C11 H11 0.9500 .
C12 C13 1.387(6) .
C12 H12 0.9500 .
C13 C14 1.383(6) .
C13 H13 0.9500 .
C15 C16 1.386(6) .
C15 C20 1.398(6) .
C16 C17 1.401(6) .
C16 H16 0.9500 .
C17 O8 1.367(5) 3_667
C17 C18 1.408(6) .
C18 O4 1.376(5) 3_667
C18 C19 1.395(6) .
C19 C20 1.391(6) .
C19 H19 0.9500 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.498(7) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.494(8) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C31 C32 1.481(7) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C31 H32D 1.3136 .
C25' C26' 1.526(10) .
C25' H25C 0.9900 .
C25' H25D 0.9900 .
C31' C32 1.531(10) .
C31' H31C 0.9900 .
C31' H31D 0.9900 .
C31' H32A 1.3417 .
C32 H32A 0.9600 .
C32 H32B 0.9599 .
C32 H32C 0.9600 .
C32 H32D 0.9600 .
C27 C28 1.497(6) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.517(7) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C33 C34 1.497(6) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 N1 1.356(13) .
C35 C36 1.44(3) .
C35 H35A 0.9500 .
C36 C37 1.18(4) .
C36 H36A 0.9500 .
C37 C38 1.36(2) .
C37 H37A 0.9500 .
C38 C39 1.351(16) .
C38 H38A 0.9500 .
C39 N1 1.375(11) .
C39 C40 1.557(15) .
C40 C41 1.342(14) .
C40 N2 1.344(11) .
C41 C42 1.392(17) .
C41 H41A 0.9500 .
C42 C43 1.386(16) .
C42 H42A 0.9500 .
C43 C44 1.339(14) .
C43 H43A 0.9500 .
C44 N2 1.357(11) .
C44 H44A 0.9500 .
C45 N1 1.422(11) .
C45 C46 1.473(12) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 N2 1.490(10) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
P2 F7 1.518(7) .
P2 F9 1.555(6) .
P2 F8 1.583(7) .
P2 F12 1.583(8) .
P2 F11 1.584(7) .
P2 F10 1.604(7) .
C47 C48 1.3900 .
C47 C52 1.3900 .
C47 O9 1.52(2) .
C48 C49 1.3900 .
C48 H48A 0.9500 .
C49 C50 1.3900 .
C49 H49A 0.9500 .
C50 C51 1.3900 .
C50 C53 1.586(13) .
C51 C52 1.3900 .
C51 H51A 0.9500 .
C52 H52A 0.9500 .
O9 H9A 0.8400 .
C53 C54 1.3900 .
C53 C58 1.3900 .
C54 C55 1.3900 .
C54 H54A 0.9500 .
C55 C56 1.3900 .
C55 H55A 0.9500 .
C56 O10 1.371(17) .
C56 C57 1.3900 .
C57 C58 1.3900 .
C57 H57A 0.9500 .
C58 H58A 0.9500 .
O10 H10A 0.8400 .
N3 C59 1.079(8) .
C59 C60 1.526(8) .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
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_4
C21 C1 C2 C7 179.2(4) . .
C15 C1 C2 C7 -56.1(4) . .
C14 C1 C2 C7 53.7(4) . .
C21 C1 C2 C3 -3.0(6) . .
C15 C1 C2 C3 121.7(4) . .
C14 C1 C2 C3 -128.5(4) . .
C7 C2 C3 C4 -1.7(6) . .
C1 C2 C3 C4 -179.3(4) . .
C23 O1 C4 C3 -0.4(6) . .
C23 O1 C4 C5 -178.0(4) . .
C2 C3 C4 O1 -177.6(4) . .
C2 C3 C4 C5 -0.1(6) . .
C29 O5 C5 C6 3.8(7) . .
C29 O5 C5 C4 -179.2(4) . .
O1 C4 C5 O5 2.4(6) . .
C3 C4 C5 O5 -175.3(4) . .
O1 C4 C5 C6 179.6(4) . .
C3 C4 C5 C6 1.9(7) . .
O5 C5 C6 C7 175.0(4) . .
C4 C5 C6 C7 -1.9(7) . .
C3 C2 C7 C6 1.7(6) . .
C1 C2 C7 C6 179.6(4) . .
C3 C2 C7 C8 -177.1(4) . .
C1 C2 C7 C8 0.8(5) . .
C5 C6 C7 C2 0.0(6) . .
C5 C6 C7 C8 178.7(4) . .
C2 C7 C8 C22 178.9(4) . .
C6 C7 C8 C22 0.3(6) . .
C2 C7 C8 C9 -55.0(4) . .
C6 C7 C8 C9 126.3(4) . .
C2 C7 C8 C20 54.3(4) . .
C6 C7 C8 C20 -124.4(4) . .
C22 C8 C9 C10 0.0(6) . .
C20 C8 C9 C10 126.4(4) . .
C7 C8 C9 C10 -125.8(4) . .
C22 C8 C9 C14 179.6(4) . .
C20 C8 C9 C14 -54.1(4) . .
C7 C8 C9 C14 53.7(4) . .
C14 C9 C10 C11 -0.9(6) . .
C8 C9 C10 C11 178.6(4) . .
C9 C10 C11 C12 0.5(6) . .
C10 C11 C12 C13 0.5(7) . .
C11 C12 C13 C14 -1.1(6) . .
C12 C13 C14 C9 0.7(6) . .
C12 C13 C14 C1 -179.0(4) . .
C10 C9 C14 C13 0.3(6) . .
C8 C9 C14 C13 -179.3(4) . .
C10 C9 C14 C1 -179.9(4) . .
C8 C9 C14 C1 0.5(5) . .
C21 C1 C14 C13 -1.6(6) . .
C2 C1 C14 C13 125.0(4) . .
C15 C1 C14 C13 -126.8(4) . .
C21 C1 C14 C9 178.7(3) . .
C2 C1 C14 C9 -54.7(4) . .
C15 C1 C14 C9 53.5(4) . .
C21 C1 C15 C16 3.5(6) . .
C2 C1 C15 C16 -122.4(4) . .
C14 C1 C15 C16 128.5(4) . .
C21 C1 C15 C20 -178.3(3) . .
C2 C1 C15 C20 55.8(4) . .
C14 C1 C15 C20 -53.3(4) . .
C20 C15 C16 C17 -1.9(6) . .
C1 C15 C16 C17 176.2(4) . .
C15 C16 C17 O8 -179.2(4) . 3_667
C15 C16 C17 C18 1.5(6) . .
O8 C17 C18 O4 -0.5(5) 3_667 3_667
C16 C17 C18 O4 178.8(4) . 3_667
O8 C17 C18 C19 -179.5(4) 3_667 .
C16 C17 C18 C19 -0.2(6) . .
O4 C18 C19 C20 -179.7(4) 3_667 .
C17 C18 C19 C20 -0.8(6) . .
C18 C19 C20 C15 0.4(6) . .
C18 C19 C20 C8 -176.2(4) . .
C16 C15 C20 C19 0.9(6) . .
C1 C15 C20 C19 -177.4(4) . .
C16 C15 C20 C8 177.8(4) . .
C1 C15 C20 C8 -0.5(5) . .
C22 C8 C20 C19 -2.2(6) . .
C9 C8 C20 C19 -128.8(4) . .
C7 C8 C20 C19 122.6(4) . .
C22 C8 C20 C15 -179.0(4) . .
C9 C8 C20 C15 54.4(4) . .
C7 C8 C20 C15 -54.2(4) . .
C4 O1 C23 C24 172.4(4) . .
C25 O2 C24 C23 173.8(7) . .
C25' O2 C24 C23 -137.6(13) . .
O1 C23 C24 O2 71.0(7) . .
C24 O2 C25 C26 172.7(7) . .
C25' O2 C25 C26 49.2(9) . .
C27 O3 C26 C25 161.6(6) . .
C26' O3 C26 C25 -109.5(12) . .
O2 C25 C26 O3 65.0(9) . .
C30 O6 C31 C32 -163.0(5) . .
C31' O6 C31 C32 -49.7(8) . .
C24 O2 C25' C26' -175.3(10) . .
C25 O2 C25' C26' -96.4(15) . .
C26 O3 C26' C25' 48.0(10) . .
C27 O3 C26' C25' 158.0(10) . .
O2 C25' C26' O3 54.6(19) . .
C31 O6 C31' C32 46.2(7) . .
C30 O6 C31' C32 147.8(7) . .
C33 O7 C32 C31 -145.4(5) . .
C33 O7 C32 C31' 158.8(7) . .
O6 C31 C32 O7 -57.9(8) . .
O6 C31 C32 C31' 48.1(8) . .
O6 C31' C32 O7 52.5(13) . .
O6 C31' C32 C31 -45.5(7) . .
C26 O3 C27 C28 139.5(6) . .
C26' O3 C27 C28 94.1(10) . .
C18 O4 C28 C27 -174.8(4) 3_667 .
O3 C27 C28 O4 -70.5(5) . .
C5 O5 C29 C30 -176.3(4) . .
C31 O6 C30 C29 -173.3(6) . .
C31' O6 C30 C29 122.5(10) . .
O5 C29 C30 O6 -63.5(6) . .
C32 O7 C33 C34 -162.5(5) . .
C17 O8 C34 C33 175.2(4) 3_667 .
O7 C33 C34 O8 77.5(5) . .
N1 C35 C36 C37 3(4) . .
C35 C36 C37 C38 -3(4) . .
C36 C37 C38 C39 1(2) . .
C37 C38 C39 N1 1.1(18) . .
C37 C38 C39 C40 179.8(10) . .
C38 C39 C40 C41 -12.3(16) . .
N1 C39 C40 C41 166.5(9) . .
C38 C39 C40 N2 163.2(11) . .
N1 C39 C40 N2 -18.1(12) . .
N2 C40 C41 C42 5.3(16) . .
C39 C40 C41 C42 -179.7(9) . .
C40 C41 C42 C43 -3.9(15) . .
C41 C42 C43 C44 2.2(16) . .
C42 C43 C44 N2 -1.6(14) . .
N1 C45 C46 N2 -55.0(9) . .
C36 C35 N1 C39 -0.3(17) . .
C36 C35 N1 C45 -177.5(15) . .
C38 C39 N1 C35 -1.3(14) . .
C40 C39 N1 C35 179.9(8) . .
C38 C39 N1 C45 175.8(10) . .
C40 C39 N1 C45 -3.0(12) . .
C46 C45 N1 C35 -142.1(8) . .
C46 C45 N1 C39 40.8(11) . .
C41 C40 N2 C44 -4.6(15) . .
C39 C40 N2 C44 -179.8(7) . .
C41 C40 N2 C46 174.6(9) . .
C39 C40 N2 C46 -0.5(13) . .
C43 C44 N2 C40 2.6(13) . .
C43 C44 N2 C46 -176.7(8) . .
C45 C46 N2 C40 36.9(11) . .
C45 C46 N2 C44 -143.9(8) . .
C52 C47 C48 C49 0.0 . .
O9 C47 C48 C49 175.0(17) . .
C47 C48 C49 C50 0.0 . .
C48 C49 C50 C51 0.0 . .
C48 C49 C50 C53 -177.4(14) . .
C49 C50 C51 C52 0.0 . .
C53 C50 C51 C52 177.4(13) . .
C50 C51 C52 C47 0.0 . .
C48 C47 C52 C51 0.0 . .
O9 C47 C52 C51 -175.6(15) . .
C51 C50 C53 C54 -172.0(8) . .
C49 C50 C53 C54 5.4(14) . .
C51 C50 C53 C58 6.4(14) . .
C49 C50 C53 C58 -176.2(9) . .
C58 C53 C54 C55 0.0 . .
C50 C53 C54 C55 178.3(12) . .
C53 C54 C55 C56 0.0 . .
C54 C55 C56 O10 175.2(15) . .
C54 C55 C56 C57 0.0 . .
O10 C56 C57 C58 -174.8(17) . .
C55 C56 C57 C58 0.0 . .
C56 C57 C58 C53 0.0 . .
C54 C53 C58 C57 0.0 . .
C50 C53 C58 C57 -178.3(12) . .
