#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:20:33 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180073 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/19/7051948.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_7051948
loop_
_publ_author_name
'Clark, Thomas E.'
'Makha, Mohamed'
'Sobolev, Alexandre N.'
'Su, Dian'
'Rohrs, Henry'
'Gross, Michael L.'
'Atwood, Jerry L.'
'Raston, Colin L.'
_publ_section_title
;
 Self-organised nano-arrays of p-phosphonic acid functionalised higher
 order calixarenes
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1478
_journal_paper_doi               10.1039/b801256c
_journal_volume                  32
_journal_year                    2008
_chemical_formula_moiety         'C65 H85 O25 P5'
_chemical_formula_sum            'C65 H85 O25 P5'
_chemical_formula_weight         1421.18
_chemical_name_common            P(O)(OEt)2-OAc-Calix(5)
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.825(3)
_cell_angle_beta                 94.164(3)
_cell_angle_gamma                112.261(3)
_cell_formula_units_Z            2
_cell_length_a                   12.9938(4)
_cell_length_b                   16.3618(5)
_cell_length_c                   18.4136(6)
_cell_measurement_reflns_used    10400
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.99
_cell_measurement_theta_min      3.00
_cell_volume                     3513.7(2)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_data_collection
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_molecular_graphics    'X-Seed 2.0 (Barbour, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra, Ruby CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0599
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            41009
_diffrn_reflns_theta_full        66.99
_diffrn_reflns_theta_max         66.99
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    1.873
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       needle
_exptl_crystal_F_000             1500
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.634
_refine_diff_density_min         -1.124
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     854
_refine_ls_number_reflns         12348
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0731
_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)+(0.1450P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1995
_refine_ls_wR_factor_ref         0.2280
_reflns_number_gt                7153
_reflns_number_total             12348
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b801256c.txt
_cod_data_source_block           2d
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               7051948
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.1819(2) 0.40387(18) 0.15812(15) 0.0350(6) Uani 1 1 d . . .
C11 C 0.1174(4) 0.3279(3) 0.1008(2) 0.0348(9) Uani 1 1 d . . .
C12 C 0.1284(4) 0.2455(3) 0.0997(2) 0.0395(10) Uani 1 1 d . . .
C13 C 0.0595(4) 0.1697(3) 0.0440(3) 0.0441(10) Uani 1 1 d . . .
H13 H 0.0639 0.1128 0.0429 0.053 Uiso 1 1 calc R . .
C14 C -0.0164(4) 0.1763(3) -0.0105(2) 0.0415(10) Uani 1 1 d . . .
C15 C -0.0251(4) 0.2593(3) -0.0064(2) 0.0387(9) Uani 1 1 d . . .
H15 H -0.0775 0.2636 -0.0427 0.046 Uiso 1 1 calc R . .
C16 C 0.0398(4) 0.3350(3) 0.0486(2) 0.0350(9) Uani 1 1 d . . .
O17 O 0.3340(3) 0.4217(2) 0.10265(18) 0.0460(7) Uani 1 1 d . . .
C17 C 0.2933(4) 0.4490(3) 0.1519(2) 0.0381(10) Uani 1 1 d . . .
C18 C 0.3485(4) 0.5316(3) 0.2141(2) 0.0426(10) Uani 1 1 d . . .
H18A H 0.4276 0.5627 0.2089 0.064 Uiso 1 1 calc R . .
H18B H 0.3443 0.5140 0.2621 0.064 Uiso 1 1 calc R . .
H18C H 0.3100 0.5725 0.2121 0.064 Uiso 1 1 calc R . .
P1 P -0.10222(11) 0.08129(8) -0.08445(7) 0.0468(3) Uani 1 1 d . A .
O11 O -0.1886(3) 0.0986(2) -0.12748(19) 0.0541(8) Uani 1 1 d . . .
O12 O -0.0200(3) 0.0526(3) -0.13000(19) 0.0633(9) Uani 1 1 d . . .
C121 C 0.0296(8) 0.0965(6) -0.1844(5) 0.047(2) Uiso 0.50 1 d P A 1
H12A H 0.0669 0.1628 -0.1630 0.057 Uiso 0.50 1 calc PR A 1
H12B H -0.0290 0.0854 -0.2269 0.057 Uiso 0.50 1 calc PR A 1
C122 C 0.1170(12) 0.0604(10) -0.2123(8) 0.078(3) Uiso 0.50 1 d P A 1
H12C H 0.1494 0.0895 -0.2520 0.117 Uiso 0.50 1 calc PR A 1
H12D H 0.0801 -0.0055 -0.2321 0.117 Uiso 0.50 1 calc PR A 1
H12E H 0.1769 0.0744 -0.1706 0.117 Uiso 0.50 1 calc PR A 1
C12' C -0.0459(16) 0.0137(13) -0.2047(10) 0.111(5) Uiso 0.50 1 d P A 2
H12F H -0.0844 0.0449 -0.2302 0.133 Uiso 0.50 1 calc PR A 2
H12G H -0.0983 -0.0508 -0.2128 0.133 Uiso 0.50 1 calc PR A 2
C12" C 0.0603(16) 0.0193(13) -0.2387(11) 0.110(5) Uiso 0.50 1 d P A 2
H12H H 0.0390 -0.0117 -0.2918 0.166 Uiso 0.50 1 calc PR A 2
H12I H 0.0998 -0.0098 -0.2124 0.166 Uiso 0.50 1 calc PR A 2
H12J H 0.1100 0.0832 -0.2335 0.166 Uiso 0.50 1 calc PR A 2
O13 O -0.1468(3) -0.0034(2) -0.0485(2) 0.0558(9) Uani 1 1 d . . .
C131 C -0.2224(6) -0.0065(4) 0.0052(4) 0.0807(19) Uani 1 1 d . A .
H13A H -0.2738 0.0216 -0.0091 0.097 Uiso 1 1 calc R . .
H13B H -0.1784 0.0292 0.0551 0.097 Uiso 1 1 calc R . .
C132 C -0.2879(8) -0.0983(6) 0.0098(8) 0.162(6) Uani 1 1 d . . .
H13C H -0.3416 -0.0981 0.0445 0.243 Uiso 1 1 calc R A .
H13D H -0.2376 -0.1247 0.0279 0.243 Uiso 1 1 calc R . .
H13E H -0.3290 -0.1345 -0.0400 0.243 Uiso 1 1 calc R . .
C1 C 0.2118(4) 0.2397(3) 0.1580(2) 0.0426(10) Uani 1 1 d . . .
H1A H 0.2047 0.1761 0.1496 0.051 Uiso 1 1 calc R . .
H1B H 0.2889 0.2777 0.1514 0.051 Uiso 1 1 calc R . .
O2 O 0.3929(2) 0.37146(18) 0.27463(15) 0.0384(7) Uani 1 1 d . . .
C21 C 0.2849(4) 0.3319(3) 0.2935(2) 0.0367(9) Uani 1 1 d . . .
C22 C 0.2714(4) 0.3620(3) 0.3665(2) 0.0345(9) Uani 1 1 d . . .
C23 C 0.1622(4) 0.3306(3) 0.3834(2) 0.0372(9) Uani 1 1 d . . .
H23 H 0.1498 0.3505 0.4325 0.045 Uiso 1 1 calc R . .
C24 C 0.0713(4) 0.2706(3) 0.3293(3) 0.0410(10) Uani 1 1 d . . .
C25 C 0.0892(4) 0.2401(3) 0.2572(2) 0.0423(10) Uani 1 1 d . . .
H25 H 0.0269 0.1979 0.2209 0.051 Uiso 1 1 calc R . .
C26 C 0.1961(4) 0.2702(3) 0.2373(2) 0.0391(10) Uani 1 1 d . . .
O27 O 0.4134(3) 0.2391(2) 0.2587(2) 0.0633(10) Uani 1 1 d . . .
C27 C 0.4501(4) 0.3168(3) 0.2551(3) 0.0482(11) Uani 1 1 d . . .
C28 C 0.5534(5) 0.3671(4) 0.2284(3) 0.0577(13) Uani 1 1 d . . .
H28A H 0.5935 0.3277 0.2149 0.087 Uiso 1 1 calc R . .
H28B H 0.6016 0.4201 0.2679 0.087 Uiso 1 1 calc R . .
H28C H 0.5346 0.3872 0.1842 0.087 Uiso 1 1 calc R . .
P2 P -0.06807(10) 0.23747(8) 0.35179(7) 0.0480(3) Uani 1 1 d . . .
O21 O -0.0835(3) 0.3097(2) 0.4048(2) 0.0563(9) Uani 1 1 d . . .
O22 O -0.1495(3) 0.2009(2) 0.2733(2) 0.0569(9) Uani 1 1 d . . .
C221 C -0.1657(6) 0.2651(4) 0.2330(4) 0.0793(19) Uani 1 1 d . . .
H22A H -0.0936 0.3185 0.2394 0.095 Uiso 1 1 calc R . .
H22B H -0.2214 0.2864 0.2542 0.095 Uiso 1 1 calc R . .
C222 C -0.2055(6) 0.2225(5) 0.1525(4) 0.089(2) Uani 1 1 d . . .
H22C H -0.2245 0.2641 0.1278 0.134 Uiso 1 1 calc R . .
H22D H -0.2724 0.1660 0.1464 0.134 Uiso 1 1 calc R . .
H22E H -0.1460 0.2089 0.1300 0.134 Uiso 1 1 calc R . .
O23 O -0.0877(3) 0.1475(2) 0.3780(2) 0.0623(10) Uani 1 1 d . . .
C231 C -0.1828(5) 0.1069(4) 0.4145(4) 0.0793(19) Uani 1 1 d . . .
H23A H -0.2540 0.0883 0.3800 0.095 Uiso 1 1 calc R . .
H23B H -0.1821 0.1513 0.4594 0.095 Uiso 1 1 calc R . .
C232 C -0.1751(7) 0.0268(5) 0.4364(5) 0.100(2) Uani 1 1 d . . .
H23C H -0.2392 -0.0016 0.4612 0.150 Uiso 1 1 calc R . .
H23D H -0.1047 0.0458 0.4708 0.150 Uiso 1 1 calc R . .
H23E H -0.1762 -0.0169 0.3916 0.150 Uiso 1 1 calc R . .
C2 C 0.3718(3) 0.4266(3) 0.4249(2) 0.0350(9) Uani 1 1 d . . .
H2A H 0.4334 0.4052 0.4209 0.042 Uiso 1 1 calc R . .
H2B H 0.3504 0.4238 0.4752 0.042 Uiso 1 1 calc R . .
O3 O 0.2614(2) 0.54279(18) 0.47314(16) 0.0401(7) Uani 1 1 d . . .
C31 C 0.3616(3) 0.5814(3) 0.4451(2) 0.0347(9) Uani 1 1 d . . .
C32 C 0.3989(4) 0.6712(3) 0.4406(2) 0.0367(9) Uani 1 1 d . . .
C33 C 0.4969(4) 0.7073(3) 0.4110(2) 0.0378(9) Uani 1 1 d . . .
H33 H 0.5257 0.7693 0.4088 0.045 Uiso 1 1 calc R . .
C34 C 0.5534(4) 0.6533(3) 0.3845(2) 0.0377(9) Uani 1 1 d . . .
C35 C 0.5121(4) 0.5625(3) 0.3884(2) 0.0371(9) Uani 1 1 d . . .
H35 H 0.5507 0.5260 0.3698 0.045 Uiso 1 1 calc R . .
C36 C 0.4163(3) 0.5249(3) 0.4188(2) 0.0346(9) Uani 1 1 d . . .
O37 O 0.3595(3) 0.5904(3) 0.58970(18) 0.0562(9) Uani 1 1 d . . .
C37 C 0.2708(4) 0.5532(3) 0.5490(3) 0.0426(10) Uani 1 1 d . . .
C38 C 0.1589(5) 0.5158(4) 0.5716(3) 0.0593(14) Uani 1 1 d . . .
H38A H 0.1674 0.5245 0.6262 0.089 Uiso 1 1 calc R . .
H38B H 0.1213 0.4508 0.5480 0.089 Uiso 1 1 calc R . .
H38C H 0.1134 0.5473 0.5557 0.089 Uiso 1 1 calc R . .
P3 P 0.67564(11) 0.69667(8) 0.34182(8) 0.0510(3) Uani 1 1 d . . .
O31 O 0.6793(4) 0.6300(3) 0.2782(2) 0.0728(11) Uani 1 1 d . . .
O32 O 0.6792(3) 0.7874(2) 0.32234(18) 0.0514(8) Uani 1 1 d . . .
C321 C 0.5975(6) 0.7833(4) 0.2599(3) 0.0737(17) Uani 1 1 d . . .
H32A H 0.6242 0.7707 0.2117 0.088 Uiso 1 1 calc R . .
H32B H 0.5236 0.7336 0.2584 0.088 Uiso 1 1 calc R . .
C322 C 0.5858(7) 0.8710(5) 0.2711(4) 0.094(2) Uani 1 1 d . . .
H32C H 0.5358 0.8701 0.2282 0.141 Uiso 1 1 calc R . .
H32D H 0.6600 0.9203 0.2755 0.141 Uiso 1 1 calc R . .
H32E H 0.5539 0.8808 0.3169 0.141 Uiso 1 1 calc R . .
O33 O 0.7760(3) 0.7326(3) 0.4087(3) 0.0737(12) Uani 1 1 d . . .
C331 C 0.8870(5) 0.7361(5) 0.4006(5) 0.096(2) Uani 1 1 d . . .
H33A H 0.9264 0.7401 0.4500 0.115 Uiso 1 1 calc R . .
H33B H 0.8797 0.6789 0.3666 0.115 Uiso 1 1 calc R . .
C332 C 0.9540(6) 0.8111(5) 0.3717(5) 0.097(2) Uani 1 1 d . . .
H33C H 1.0279 0.8095 0.3672 0.146 Uiso 1 1 calc R . .
H33D H 0.9637 0.8681 0.4058 0.146 Uiso 1 1 calc R . .
H33E H 0.9163 0.8071 0.3223 0.146 Uiso 1 1 calc R . .
C3 C 0.3377(4) 0.7312(3) 0.4687(2) 0.0420(10) Uani 1 1 d . . .
H3A H 0.3837 0.7762 0.5149 0.050 Uiso 1 1 calc R . .
H3B H 0.2653 0.6930 0.4820 0.050 Uiso 1 1 calc R . .
O4 O 0.2044(2) 0.64026(17) 0.32549(15) 0.0338(6) Uani 1 1 d . . .
C41 C 0.2436(4) 0.7350(3) 0.3448(2) 0.0365(9) Uani 1 1 d . . .
C42 C 0.2131(4) 0.7790(3) 0.2940(2) 0.0385(9) Uani 1 1 d . . .
C43 C 0.2571(4) 0.8728(3) 0.3127(3) 0.0548(13) Uani 1 1 d . . .
H43 H 0.2396 0.9045 0.2787 0.066 Uiso 1 1 calc R . .
C44 C 0.3269(5) 0.9215(3) 0.3806(3) 0.0645(15) Uani 1 1 d . . .
C45 C 0.3546(4) 0.8756(3) 0.4299(3) 0.0567(13) Uani 1 1 d . . .
H45 H 0.4018 0.9091 0.4764 0.068 Uiso 1 1 calc R . .
C46 C 0.3141(4) 0.7816(3) 0.4121(3) 0.0416(10) Uani 1 1 d . . .
O47 O 0.0443(3) 0.6285(2) 0.3697(2) 0.0575(9) Uani 1 1 d . . .
C47 C 0.1023(4) 0.5925(3) 0.3429(2) 0.0406(10) Uani 1 1 d . . .
C48 C 0.0759(4) 0.4937(3) 0.3243(3) 0.0448(10) Uani 1 1 d . . .
H48A H 0.0021 0.4606 0.3373 0.067 Uiso 1 1 calc R . .
H48B H 0.1336 0.4821 0.3527 0.067 Uiso 1 1 calc R . .
H48C H 0.0747 0.4733 0.2706 0.067 Uiso 1 1 calc R . .
P4 P 0.37446(15) 1.04299(10) 0.41099(11) 0.0801(5) Uani 1 1 d D . .
O41 O 0.4067(4) 1.0806(3) 0.4915(3) 0.0908(15) Uani 1 1 d . . .
O42 O 0.4793(3) 1.0777(4) 0.3725(2) 0.1075(18) Uani 1 1 d D . .
C421 C 0.4612(6) 1.0661(4) 0.2927(3) 0.087(2) Uani 1 1 d D . .
H42A H 0.3973 1.0813 0.2774 0.104 Uiso 1 1 calc R . .
H42B H 0.4435 1.0023 0.2674 0.104 Uiso 1 1 calc R . .
C422 C 0.5656(7) 1.1274(7) 0.2718(7) 0.137(4) Uani 1 1 d . . .
H42C H 0.5538 1.1243 0.2180 0.205 Uiso 1 1 calc R . .
H42D H 0.6270 1.1088 0.2837 0.205 Uiso 1 1 calc R . .
H42E H 0.5852 1.1899 0.2999 0.205 Uiso 1 1 calc R . .
O43 O 0.2772(5) 1.0609(3) 0.3712(3) 0.0981(17) Uani 1 1 d . . .
C431 C 0.2609(6) 1.1428(4) 0.3970(4) 0.0760(18) Uani 1 1 d . . .
H43A H 0.2600 1.1727 0.3551 0.091 Uiso 1 1 calc R . .
H43B H 0.3241 1.1851 0.4367 0.091 Uiso 1 1 calc R . .
C432 C 0.1548(10) 1.1227(7) 0.4265(6) 0.154(5) Uani 1 1 d . . .
H43C H 0.1447 1.1792 0.4436 0.232 Uiso 1 1 calc R . .
H43D H 0.1563 1.0942 0.4686 0.232 Uiso 1 1 calc R . .
H43E H 0.0922 1.0813 0.3870 0.232 Uiso 1 1 calc R . .
C4 C 0.1254(4) 0.7268(3) 0.2253(2) 0.0399(10) Uani 1 1 d . . .
H4A H 0.1107 0.7711 0.2007 0.048 Uiso 1 1 calc R . .
H4B H 0.0546 0.6909 0.2416 0.048 Uiso 1 1 calc R . .
O5 O -0.0120(2) 0.53564(18) 0.17597(15) 0.0370(6) Uani 1 1 d . . .
C51 C 0.0842(3) 0.5724(3) 0.1425(2) 0.0349(9) Uani 1 1 d . . .
C52 C 0.1033(3) 0.5129(3) 0.0851(2) 0.0338(9) Uani 1 1 d . . .
C53 C 0.1994(4) 0.5488(3) 0.0537(2) 0.0382(10) Uani 1 1 d . . .
H53 H 0.2155 0.5108 0.0145 0.046 Uiso 1 1 calc R . .
C54 C 0.2730(4) 0.6399(3) 0.0786(2) 0.0401(10) Uani 1 1 d . . .
C55 C 0.2500(4) 0.6960(3) 0.1354(2) 0.0386(9) Uani 1 1 d . . .
H55 H 0.3005 0.7580 0.1523 0.046 Uiso 1 1 calc R . .
C56 C 0.1546(4) 0.6630(3) 0.1675(2) 0.0371(9) Uani 1 1 d . . .
O57 O -0.1001(3) 0.5993(2) 0.10991(18) 0.0471(7) Uani 1 1 d . . .
C57 C -0.1031(4) 0.5537(3) 0.1539(2) 0.0404(10) Uani 1 1 d . . .
C58 C -0.1993(4) 0.5089(4) 0.1906(3) 0.0513(11) Uani 1 1 d . . .
H58A H -0.2629 0.5229 0.1741 0.077 Uiso 1 1 calc R . .
H58B H -0.1778 0.5311 0.2451 0.077 Uiso 1 1 calc R . .
H58C H -0.2212 0.4431 0.1771 0.077 Uiso 1 1 calc R . .
P5 P 0.39453(10) 0.68456(9) 0.03441(7) 0.0477(3) Uani 1 1 d . . .
O51 O 0.3711(3) 0.6596(3) -0.0471(2) 0.0674(10) Uani 1 1 d . . .
O52 O 0.4476(3) 0.7909(2) 0.0676(2) 0.0584(9) Uani 1 1 d . . .
C521 C 0.4041(6) 0.8494(4) 0.0332(4) 0.0782(19) Uani 1 1 d . . .
H52A H 0.3208 0.8248 0.0270 0.094 Uiso 1 1 calc R . .
H52B H 0.4276 0.8535 -0.0164 0.094 Uiso 1 1 calc R . .
C522 C 0.4579(7) 0.9458(5) 0.0900(5) 0.100(2) Uani 1 1 d . . .
H52C H 0.4303 0.9875 0.0718 0.150 Uiso 1 1 calc R . .
H52D H 0.5401 0.9698 0.0941 0.150 Uiso 1 1 calc R . .
H52E H 0.4365 0.9398 0.1393 0.150 Uiso 1 1 calc R . .
O53 O 0.4805(3) 0.6543(2) 0.07449(18) 0.0517(8) Uani 1 1 d . . .
C531 C 0.5835(5) 0.6594(5) 0.0461(3) 0.0689(15) Uani 1 1 d . . .
H53A H 0.6403 0.7228 0.0599 0.083 Uiso 1 1 calc R . .
H53B H 0.5684 0.6387 -0.0091 0.083 Uiso 1 1 calc R . .
C532 C 0.6253(6) 0.6011(5) 0.0792(4) 0.0812(19) Uani 1 1 d . . .
H53C H 0.6933 0.6014 0.0592 0.122 Uiso 1 1 calc R . .
H53D H 0.5674 0.5389 0.0668 0.122 Uiso 1 1 calc R . .
H53E H 0.6432 0.6238 0.1337 0.122 Uiso 1 1 calc R . .
C5 C 0.0132(4) 0.4180(3) 0.0536(3) 0.0395(10) Uani 1 1 d . . .
H5A H -0.0483 0.4106 0.0839 0.047 Uiso 1 1 calc R . .
H5B H -0.0179 0.4162 0.0024 0.047 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
O O 0.0492 0.0322 '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
C17 O1 C11 116.9(3) . . ?
C16 C11 O1 118.9(3) . . ?
C16 C11 C12 122.0(4) . . ?
O1 C11 C12 119.0(3) . . ?
C13 C12 C11 117.9(4) . . ?
C13 C12 C1 121.4(4) . . ?
C11 C12 C1 120.6(4) . . ?
C12 C13 C14 120.8(4) . . ?
C15 C14 C13 118.9(4) . . ?
C15 C14 P1 119.3(3) . . ?
C13 C14 P1 121.8(3) . . ?
C16 C15 C14 121.8(4) . . ?
C15 C16 C11 118.4(4) . . ?
C15 C16 C5 117.3(4) . . ?
C11 C16 C5 124.0(4) . . ?
O17 C17 O1 121.5(4) . . ?
O17 C17 C18 127.9(4) . . ?
O1 C17 C18 110.6(4) . . ?
O11 P1 O12 116.3(2) . . ?
O11 P1 O13 115.9(2) . . ?
O12 P1 O13 97.3(2) . . ?
O11 P1 C14 112.76(19) . . ?
O12 P1 C14 106.4(2) . . ?
O13 P1 C14 106.67(19) . . ?
C12' O12 C121 56.2(9) . . ?
C12' O12 P1 123.0(8) . . ?
C121 O12 P1 122.2(5) . . ?
O12 C121 C122 109.6(8) . . ?
O12 C12' C12" 111.2(14) . . ?
C131 O13 P1 119.6(3) . . ?
O13 C131 C132 111.7(6) . . ?
C26 C1 C12 113.7(4) . . ?
C27 O2 C21 118.5(3) . . ?
C22 C21 C26 123.9(4) . . ?
C22 C21 O2 117.0(4) . . ?
C26 C21 O2 119.0(4) . . ?
C21 C22 C23 117.2(4) . . ?
C21 C22 C2 120.9(4) . . ?
C23 C22 C2 121.8(4) . . ?
C24 C23 C22 121.1(4) . . ?
C23 C24 C25 119.7(4) . . ?
C23 C24 P2 119.5(4) . . ?
C25 C24 P2 120.7(3) . . ?
C26 C25 C24 121.5(4) . . ?
C25 C26 C21 116.6(4) . . ?
C25 C26 C1 120.1(4) . . ?
C21 C26 C1 123.2(4) . . ?
O27 C27 O2 121.7(4) . . ?
O27 C27 C28 128.1(4) . . ?
O2 C27 C28 110.2(4) . . ?
O21 P2 O23 116.4(2) . . ?
O21 P2 O22 115.0(2) . . ?
O23 P2 O22 102.2(2) . . ?
O21 P2 C24 113.3(2) . . ?
O23 P2 C24 103.03(19) . . ?
O22 P2 C24 105.4(2) . . ?
C221 O22 P2 119.9(3) . . ?
O22 C221 C222 110.9(5) . . ?
C231 O23 P2 121.0(3) . . ?
O23 C231 C232 108.5(6) . . ?
C22 C2 C36 114.8(3) . . ?
C37 O3 C31 116.3(3) . . ?
C32 C31 O3 119.1(4) . . ?
C32 C31 C36 123.1(4) . . ?
O3 C31 C36 117.7(3) . . ?
C31 C32 C33 118.0(4) . . ?
C31 C32 C3 122.3(4) . . ?
C33 C32 C3 119.7(3) . . ?
C32 C33 C34 120.5(4) . . ?
C33 C34 C35 120.0(4) . . ?
C33 C34 P3 121.3(3) . . ?
C35 C34 P3 118.7(3) . . ?
C36 C35 C34 121.1(4) . . ?
C35 C36 C31 117.3(4) . . ?
C35 C36 C2 121.6(4) . . ?
C31 C36 C2 121.1(4) . . ?
O37 C37 O3 122.6(4) . . ?
O37 C37 C38 126.6(4) . . ?
O3 C37 C38 110.7(4) . . ?
O31 P3 O33 115.9(3) . . ?
O31 P3 O32 114.3(2) . . ?
O33 P3 O32 102.3(2) . . ?
O31 P3 C34 112.5(2) . . ?
O33 P3 C34 103.8(2) . . ?
O32 P3 C34 106.83(19) . . ?
C321 O32 P3 119.6(3) . . ?
C322 C321 O32 109.1(5) . . ?
C331 O33 P3 124.0(5) . . ?
C332 C331 O33 113.4(5) . . ?
C32 C3 C46 113.8(4) . . ?
C47 O4 C41 116.9(3) . . ?
C46 C41 O4 118.6(3) . . ?
C46 C41 C42 122.6(4) . . ?
O4 C41 C42 118.8(4) . . ?
C43 C42 C41 117.8(4) . . ?
C43 C42 C4 120.2(4) . . ?
C41 C42 C4 121.7(4) . . ?
C42 C43 C44 120.8(4) . . ?
C45 C44 C43 119.9(4) . . ?
C45 C44 P4 117.9(4) . . ?
C43 C44 P4 122.0(4) . . ?
C46 C45 C44 120.8(5) . . ?
C41 C46 C45 118.1(4) . . ?
C41 C46 C3 121.1(4) . . ?
C45 C46 C3 120.6(4) . . ?
O47 C47 O4 122.5(4) . . ?
O47 C47 C48 126.8(4) . . ?
O4 C47 C48 110.8(4) . . ?
O41 P4 O42 109.2(3) . . ?
O41 P4 O43 116.7(3) . . ?
O42 P4 O43 109.1(3) . . ?
O41 P4 C44 116.0(3) . . ?
O42 P4 C44 102.4(3) . . ?
O43 P4 C44 102.3(3) . . ?
C421 O42 P4 117.6(4) . . ?
O42 C421 C422 107.7(6) . . ?
C431 O43 P4 121.4(4) . . ?
O43 C431 C432 110.4(6) . . ?
C42 C4 C56 116.1(4) . . ?
C57 O5 C51 116.3(3) . . ?
C56 C51 C52 123.4(4) . . ?
C56 C51 O5 119.6(4) . . ?
C52 C51 O5 117.0(4) . . ?
C53 C52 C51 116.8(4) . . ?
C53 C52 C5 123.0(4) . . ?
C51 C52 C5 119.7(4) . . ?
C52 C53 C54 121.0(4) . . ?
C55 C54 C53 120.0(4) . . ?
C55 C54 P5 120.4(3) . . ?
C53 C54 P5 119.6(3) . . ?
C56 C55 C54 120.6(4) . . ?
C55 C56 C51 118.2(4) . . ?
C55 C56 C4 120.1(4) . . ?
C51 C56 C4 121.6(4) . . ?
O57 C57 O5 121.8(4) . . ?
O57 C57 C58 127.1(4) . . ?
O5 C57 C58 111.1(4) . . ?
O51 P5 O53 117.9(2) . . ?
O51 P5 O52 113.1(2) . . ?
O53 P5 O52 102.0(2) . . ?
O51 P5 C54 114.1(2) . . ?
O53 P5 C54 102.10(18) . . ?
O52 P5 C54 106.0(2) . . ?
C521 O52 P5 119.6(4) . . ?
O52 C521 C522 105.0(5) . . ?
C531 O53 P5 121.6(3) . . ?
O53 C531 C532 108.0(5) . . ?
C16 C5 C52 121.3(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 C17 1.377(5) . ?
O1 C11 1.398(5) . ?
C11 C16 1.393(6) . ?
C11 C12 1.406(5) . ?
C12 C13 1.393(6) . ?
C12 C1 1.510(6) . ?
C13 C14 1.403(6) . ?
C14 C15 1.394(6) . ?
C14 P1 1.785(5) . ?
C15 C16 1.373(6) . ?
C16 C5 1.512(5) . ?
O17 C17 1.183(5) . ?
C17 C18 1.489(6) . ?
P1 O11 1.471(3) . ?
P1 O12 1.558(4) . ?
P1 O13 1.577(3) . ?
O12 C12' 1.360(18) . ?
O12 C121 1.396(10) . ?
C121 C122 1.542(17) . ?
C12' C12" 1.54(2) . ?
O13 C131 1.438(8) . ?
C131 C132 1.441(10) . ?
C1 C26 1.507(6) . ?
O2 C27 1.380(5) . ?
O2 C21 1.406(5) . ?
C21 C22 1.390(6) . ?
C21 C26 1.405(6) . ?
C22 C23 1.394(6) . ?
C22 C2 1.517(6) . ?
C23 C24 1.391(6) . ?
C24 C25 1.396(7) . ?
C24 P2 1.787(5) . ?
C25 C26 1.389(7) . ?
O27 C27 1.195(6) . ?
C27 C28 1.461(7) . ?
P2 O21 1.471(4) . ?
P2 O23 1.569(3) . ?
P2 O22 1.594(4) . ?
O22 C221 1.462(7) . ?
C221 C222 1.475(9) . ?
O23 C231 1.445(7) . ?
C231 C232 1.476(8) . ?
C2 C36 1.519(5) . ?
O3 C37 1.365(5) . ?
O3 C31 1.399(5) . ?
C31 C32 1.382(6) . ?
C31 C36 1.405(6) . ?
C32 C33 1.385(6) . ?
C32 C3 1.524(6) . ?
C33 C34 1.393(6) . ?
C34 C35 1.393(6) . ?
C34 P3 1.784(4) . ?
C35 C36 1.376(6) . ?
O37 C37 1.197(6) . ?
C37 C38 1.474(7) . ?
P3 O31 1.460(4) . ?
P3 O33 1.574(4) . ?
P3 O32 1.576(3) . ?
O32 C321 1.480(7) . ?
C321 C322 1.478(9) . ?
O33 C331 1.442(7) . ?
C331 C332 1.432(10) . ?
C3 C46 1.526(6) . ?
O4 C47 1.358(5) . ?
O4 C41 1.399(5) . ?
C41 C46 1.380(6) . ?
C41 C42 1.402(6) . ?
C42 C43 1.382(6) . ?
C42 C4 1.509(6) . ?
C43 C44 1.390(8) . ?
C44 C45 1.389(7) . ?
C44 P4 1.803(5) . ?
C45 C46 1.387(6) . ?
O47 C47 1.199(5) . ?
C47 C48 1.484(6) . ?
P4 O41 1.457(5) . ?
P4 O42 1.545(5) . ?
P4 O43 1.563(5) . ?
O42 C421 1.435(7) . ?
C421 C422 1.478(10) . ?
O43 C431 1.435(7) . ?
C431 C432 1.461(11) . ?
C4 C56 1.519(6) . ?
O5 C57 1.376(5) . ?
O5 C51 1.409(5) . ?
C51 C56 1.378(6) . ?
C51 C52 1.400(6) . ?
C52 C53 1.384(6) . ?
C52 C5 1.518(6) . ?
C53 C54 1.395(6) . ?
C54 C55 1.385(6) . ?
C54 P5 1.797(4) . ?
C55 C56 1.377(6) . ?
O57 C57 1.194(5) . ?
C57 C58 1.473(7) . ?
P5 O51 1.457(4) . ?
P5 O53 1.573(3) . ?
P5 O52 1.584(4) . ?
O52 C521 1.490(6) . ?
C521 C522 1.585(10) . ?
O53 C531 1.451(6) . ?
C531 C532 1.463(8) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C17 O1 C11 C16 -105.4(4) . . . . ?
C17 O1 C11 C12 77.9(4) . . . . ?
C16 C11 C12 C13 0.5(6) . . . . ?
O1 C11 C12 C13 177.1(4) . . . . ?
C16 C11 C12 C1 -178.8(4) . . . . ?
O1 C11 C12 C1 -2.2(6) . . . . ?
C11 C12 C13 C14 1.7(7) . . . . ?
C1 C12 C13 C14 -179.0(4) . . . . ?
C12 C13 C14 C15 -2.5(7) . . . . ?
C12 C13 C14 P1 177.8(4) . . . . ?
C13 C14 C15 C16 1.2(7) . . . . ?
P1 C14 C15 C16 -179.1(3) . . . . ?
C14 C15 C16 C11 1.0(6) . . . . ?
C14 C15 C16 C5 -172.5(4) . . . . ?
O1 C11 C16 C15 -178.4(4) . . . . ?
C12 C11 C16 C15 -1.9(6) . . . . ?
O1 C11 C16 C5 -5.4(6) . . . . ?
C12 C11 C16 C5 171.2(4) . . . . ?
C11 O1 C17 O17 -4.3(5) . . . . ?
C11 O1 C17 C18 176.1(3) . . . . ?
C15 C14 P1 O11 -9.4(5) . . . . ?
C13 C14 P1 O11 170.3(4) . . . . ?
C15 C14 P1 O12 119.1(4) . . . . ?
C13 C14 P1 O12 -61.2(4) . . . . ?
C15 C14 P1 O13 -137.8(4) . . . . ?
C13 C14 P1 O13 41.9(4) . . . . ?
O11 P1 O12 C12' -23.4(10) . . . . ?
O13 P1 O12 C12' 100.3(10) . . . . ?
C14 P1 O12 C12' -149.9(10) . . . . ?
O11 P1 O12 C121 44.6(6) . . . . ?
O13 P1 O12 C121 168.3(6) . . . . ?
C14 P1 O12 C121 -81.8(6) . . . . ?
C12' O12 C121 C122 -76.1(12) . . . . ?
P1 O12 C121 C122 173.1(7) . . . . ?
C121 O12 C12' C12" 53.5(12) . . . . ?
P1 O12 C12' C12" 162.8(10) . . . . ?
O11 P1 O13 C131 -60.7(5) . . . . ?
O12 P1 O13 C131 175.3(4) . . . . ?
C14 P1 O13 C131 65.8(5) . . . . ?
P1 O13 C131 C132 157.1(7) . . . . ?
C13 C12 C1 C26 -123.5(4) . . . . ?
C11 C12 C1 C26 55.8(6) . . . . ?
C27 O2 C21 C22 115.9(4) . . . . ?
C27 O2 C21 C26 -68.7(4) . . . . ?
C26 C21 C22 C23 -2.1(5) . . . . ?
O2 C21 C22 C23 173.1(3) . . . . ?
C26 C21 C22 C2 178.1(3) . . . . ?
O2 C21 C22 C2 -6.7(5) . . . . ?
C21 C22 C23 C24 0.9(5) . . . . ?
C2 C22 C23 C24 -179.2(3) . . . . ?
C22 C23 C24 C25 0.8(5) . . . . ?
C22 C23 C24 P2 -176.2(3) . . . . ?
C23 C24 C25 C26 -1.6(5) . . . . ?
P2 C24 C25 C26 175.4(3) . . . . ?
C24 C25 C26 C21 0.6(5) . . . . ?
C24 C25 C26 C1 -176.9(3) . . . . ?
C22 C21 C26 C25 1.3(5) . . . . ?
O2 C21 C26 C25 -173.8(3) . . . . ?
C22 C21 C26 C1 178.7(3) . . . . ?
O2 C21 C26 C1 3.6(5) . . . . ?
C12 C1 C26 C25 46.2(5) . . . . ?
C12 C1 C26 C21 -131.1(4) . . . . ?
C21 O2 C27 O27 -5.0(6) . . . . ?
C21 O2 C27 C28 172.8(4) . . . . ?
C23 C24 P2 O21 33.3(4) . . . . ?
C25 C24 P2 O21 -143.8(3) . . . . ?
C23 C24 P2 O23 -93.4(3) . . . . ?
C25 C24 P2 O23 89.6(3) . . . . ?
C23 C24 P2 O22 159.9(3) . . . . ?
C25 C24 P2 O22 -17.2(3) . . . . ?
O21 P2 O22 C221 46.4(5) . . . . ?
O23 P2 O22 C221 173.5(4) . . . . ?
C24 P2 O22 C221 -79.1(5) . . . . ?
P2 O22 C221 C222 158.1(4) . . . . ?
O21 P2 O23 C231 43.8(5) . . . . ?
O22 P2 O23 C231 -82.4(5) . . . . ?
C24 P2 O23 C231 168.4(5) . . . . ?
P2 O23 C231 C232 -176.7(5) . . . . ?
C21 C22 C2 C36 77.0(5) . . . . ?
C23 C22 C2 C36 -102.9(4) . . . . ?
C37 O3 C31 C32 -87.3(4) . . . . ?
C37 O3 C31 C36 96.2(4) . . . . ?
O3 C31 C32 C33 -178.5(3) . . . . ?
C36 C31 C32 C33 -2.2(6) . . . . ?
O3 C31 C32 C3 3.0(6) . . . . ?
C36 C31 C32 C3 179.4(4) . . . . ?
C31 C32 C33 C34 2.0(6) . . . . ?
C3 C32 C33 C34 -179.5(4) . . . . ?
C32 C33 C34 C35 -0.7(6) . . . . ?
C32 C33 C34 P3 176.8(3) . . . . ?
C33 C34 C35 C36 -0.6(6) . . . . ?
P3 C34 C35 C36 -178.1(3) . . . . ?
C34 C35 C36 C31 0.5(6) . . . . ?
C34 C35 C36 C2 -178.7(4) . . . . ?
C32 C31 C36 C35 0.9(6) . . . . ?
O3 C31 C36 C35 177.3(3) . . . . ?
C32 C31 C36 C2 -179.9(4) . . . . ?
O3 C31 C36 C2 -3.5(5) . . . . ?
C22 C2 C36 C35 -102.7(4) . . . . ?
C22 C2 C36 C31 78.2(5) . . . . ?
C31 O3 C37 O37 -2.6(5) . . . . ?
C31 O3 C37 C38 175.6(3) . . . . ?
C33 C34 P3 O31 -141.4(4) . . . . ?
C35 C34 P3 O31 36.1(4) . . . . ?
C33 C34 P3 O33 92.4(4) . . . . ?
C35 C34 P3 O33 -90.1(4) . . . . ?
C33 C34 P3 O32 -15.2(4) . . . . ?
C35 C34 P3 O32 162.3(3) . . . . ?
O31 P3 O32 C321 52.8(5) . . . . ?
O33 P3 O32 C321 178.9(4) . . . . ?
C34 P3 O32 C321 -72.3(4) . . . . ?
P3 O32 C321 C322 157.5(5) . . . . ?
O31 P3 O33 C331 27.1(5) . . . . ?
O32 P3 O33 C331 -97.9(5) . . . . ?
C34 P3 O33 C331 151.1(4) . . . . ?
P3 O33 C331 C332 78.1(8) . . . . ?
C31 C32 C3 C46 -130.0(4) . . . . ?
C33 C32 C3 C46 51.6(5) . . . . ?
C47 O4 C41 C46 94.7(5) . . . . ?
C47 O4 C41 C42 -87.6(5) . . . . ?
C46 C41 C42 C43 0.6(7) . . . . ?
O4 C41 C42 C43 -176.9(4) . . . . ?
C46 C41 C42 C4 -172.7(4) . . . . ?
O4 C41 C42 C4 9.7(6) . . . . ?
C41 C42 C43 C44 -1.7(8) . . . . ?
C4 C42 C43 C44 171.7(5) . . . . ?
C42 C43 C44 C45 1.2(9) . . . . ?
C42 C43 C44 P4 -173.7(4) . . . . ?
C43 C44 C45 C46 0.5(9) . . . . ?
P4 C44 C45 C46 175.6(4) . . . . ?
O4 C41 C46 C45 178.5(4) . . . . ?
C42 C41 C46 C45 1.0(7) . . . . ?
O4 C41 C46 C3 -7.5(6) . . . . ?
C42 C41 C46 C3 174.9(4) . . . . ?
C44 C45 C46 C41 -1.5(8) . . . . ?
C44 C45 C46 C3 -175.5(5) . . . . ?
C32 C3 C46 C41 64.0(6) . . . . ?
C32 C3 C46 C45 -122.1(5) . . . . ?
C41 O4 C47 O47 4.2(6) . . . . ?
C41 O4 C47 C48 -175.7(3) . . . . ?
C45 C44 P4 O41 -18.8(6) . . . . ?
C43 C44 P4 O41 156.2(5) . . . . ?
C45 C44 P4 O42 100.0(5) . . . . ?
C43 C44 P4 O42 -85.0(6) . . . . ?
C45 C44 P4 O43 -147.0(5) . . . . ?
C43 C44 P4 O43 28.0(6) . . . . ?
O41 P4 O42 C421 -165.7(4) . . . . ?
O43 P4 O42 C421 -37.0(5) . . . . ?
C44 P4 O42 C421 70.9(5) . . . . ?
P4 O42 C421 C422 162.8(5) . . . . ?
O41 P4 O43 C431 32.4(7) . . . . ?
O42 P4 O43 C431 -92.0(6) . . . . ?
C44 P4 O43 C431 160.1(5) . . . . ?
P4 O43 C431 C432 -113.6(7) . . . . ?
C43 C42 C4 C56 122.4(5) . . . . ?
C41 C42 C4 C56 -64.4(5) . . . . ?
C57 O5 C51 C56 78.2(5) . . . . ?
C57 O5 C51 C52 -102.3(4) . . . . ?
C56 C51 C52 C53 1.0(5) . . . . ?
O5 C51 C52 C53 -178.4(3) . . . . ?
C56 C51 C52 C5 -171.2(3) . . . . ?
O5 C51 C52 C5 9.4(5) . . . . ?
C51 C52 C53 C54 0.1(5) . . . . ?
C5 C52 C53 C54 172.0(3) . . . . ?
C52 C53 C54 C55 -0.4(6) . . . . ?
C52 C53 C54 P5 -178.1(3) . . . . ?
C53 C54 C55 C56 -0.2(6) . . . . ?
P5 C54 C55 C56 177.4(3) . . . . ?
C54 C55 C56 C51 1.2(6) . . . . ?
C54 C55 C56 C4 -175.2(4) . . . . ?
C52 C51 C56 C55 -1.7(6) . . . . ?
O5 C51 C56 C55 177.8(3) . . . . ?
C52 C51 C56 C4 174.7(3) . . . . ?
O5 C51 C56 C4 -5.9(5) . . . . ?
C42 C4 C56 C55 -58.2(5) . . . . ?
C42 C4 C56 C51 125.5(4) . . . . ?
C51 O5 C57 O57 -1.3(6) . . . . ?
C51 O5 C57 C58 177.9(4) . . . . ?
C55 C54 P5 O51 -131.2(4) . . . . ?
C53 C54 P5 O51 46.5(4) . . . . ?
C55 C54 P5 O53 100.4(3) . . . . ?
C53 C54 P5 O53 -81.9(3) . . . . ?
C55 C54 P5 O52 -6.1(4) . . . . ?
C53 C54 P5 O52 171.6(3) . . . . ?
O51 P5 O52 C521 40.5(4) . . . . ?
O53 P5 O52 C521 168.2(4) . . . . ?
C54 P5 O52 C521 -85.3(4) . . . . ?
P5 O52 C521 C522 168.7(4) . . . . ?
O51 P5 O53 C531 41.2(5) . . . . ?
O52 P5 O53 C531 -83.3(4) . . . . ?
C54 P5 O53 C531 167.2(4) . . . . ?
P5 O53 C531 C532 -162.0(4) . . . . ?
C15 C16 C5 C52 -152.5(4) . . . . ?
C11 C16 C5 C52 34.4(6) . . . . ?
C53 C52 C5 C16 60.9(5) . . . . ?
C51 C52 C5 C16 -127.4(4) . . . . ?
