##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
#                                                                            #
##############################################################################
                                             
data_phosphite
_audit_creation_method     'by teXsan'
_journal_date_recd_electronic     2003-05-12
_journal_date_accepted     2003-06-03
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2003
_journal_volume     59
_journal_issue      7
_journal_page_first     o934
_journal_page_last     o935
_journal_paper_category     EO
_publ_contact_author_name     'Benjamin L. Rupert'
_publ_contact_author_address
;
College of Chemistry
University of California, Berkeley
Berkeley, CA 94720
USA
;
_publ_contact_author_email     ' brupert@socrates.berkeley.edu '
_publ_contact_author_phone     ' 1-510-643-5381 '
_publ_section_title
;
(1R,7R)-4-[(1R,2S,5R)-2-Isopropyl-5-methylcyclohexyloxyl-9,9-dimethyl
-2,2,6,6-tetraphenyl-3,5,8,10-tetraoxa-4-phosphabicyclo-[5.3.0]decane
;
loop_
    _publ_author_name
    _publ_author_address
    ' Benjamin L. Rupert '
;
College of Chemistry
University of California, Berkeley
Berkeley, CA 94720
USA
;
    ' Bryan E. F. Tiedemann '
;
College of Chemistry
University of California, Berkeley
Berkeley, CA 94720
USA
;
    ' Sarah M. Vespremi '
;
College of Chemistry
University of California, Berkeley
Berkeley, CA 94720
USA
;
data_I
_chemical_formula_moiety     'C41 H47 O5 P '
_chemical_formula_sum     'C41 H47 O5 P '
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_weight     650.79
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P 21 21 21 '
_symmetry_space_group_name_Hall     ?
loop_
    _symmetry_equiv_pos_as_xyz
    '   +x,   +y,   +z'
    '1/2-x,   -y,1/2+z'
    '1/2+x,1/2-y,   -z'
    '   -x,1/2+y,1/2-z'
_cell_length_a     17.8840(10)
_cell_length_b     8.9233(6)
_cell_length_c     22.395(2)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     90
_cell_volume     3574.0(4)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     4403
_cell_measurement_theta_min     2.3
_cell_measurement_theta_max     22.4
_cell_measurement_temperature     133.2
_exptl_crystal_description     'Column'
_exptl_crystal_colour     'Colorless'
_exptl_crystal_size_max     0.270
_exptl_crystal_size_mid     0.200
_exptl_crystal_size_min     0.090
_exptl_crystal_density_diffrn     1.209
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1392.00
_exptl_absorpt_coefficient_mu     0.120
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(Blessing, 1995)'
_exptl_absorpt_correction_T_min     0.967
_exptl_absorpt_correction_T_max     0.989
_diffrn_ambient_temperature     133.2
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_source     'X-ray tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'SMART 1K CCD'
_diffrn_measurement_method     ω-scan
_diffrn_reflns_number     15797
_diffrn_reflns_av_R_equivalents     0.0685
_diffrn_reflns_av_sigmaI/netI     ?
_diffrn_reflns_theta_min     ?
_diffrn_reflns_theta_max     24.71
_diffrn_reflns_theta_full     24.11
_diffrn_measured_fraction_theta_max     .975
_diffrn_measured_fraction_theta_full     1.0
_diffrn_reflns_limit_h_min     -21
_diffrn_reflns_limit_h_max     20
_diffrn_reflns_limit_k_min     -9
_diffrn_reflns_limit_k_max     10
_diffrn_reflns_limit_l_min     -22
_diffrn_reflns_limit_l_max     26
_diffrn_reflns_reduction_process     ?
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_decay_%     stable
_refine_special_details     ?
_reflns_number_total     5861
_reflns_number_gt     3158
_reflns_threshold_expression     'I>3.00σ(I)'
_refine_ls_structure_factor_coef     F
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0804
_refine_ls_R_factor_gt     0.0378
_refine_ls_wR_factor_all     0.0487
_refine_ls_wR_factor_gt     0.0394
_refine_ls_wR_factor_ref     0.0394
_refine_ls_goodness_of_fit_ref     0.964
_refine_ls_number_reflns     3158
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_number_constraints     ?
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     sigma
_refine_ls_weighting_details     'please provide expression for w'
_refine_ls_shift/su_max     0.0010
_refine_ls_shift/su_mean     0.0000
_refine_diff_density_max     0.21
_refine_diff_density_min     -0.32
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
_refine_ls_abs_structure_details     ?
_refine_ls_abs_structure_Flack     ?
loop_
    _atom_type_symbol
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    C 0.003 0.002 'International Tables'
    H 0.000 0.000 'International Tables'
    P 0.102 0.094 'International Tables'
    O 0.011 0.006 'International Tables'
_computing_data_collection     'SMART (Bruker, 1999)'
_computing_cell_refinement     'SAINT (Bruker, 2002)'
_computing_data_reduction     'SAINT'
_computing_structure_solution     'SIR92 (Altomare, 1993)'
_computing_structure_refinement
                          'teXsan (Molecular Structure Corporation, 1985, 1992)'
_computing_molecular_graphics     'please provide'
_computing_publication_material     'teXsan'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_thermal_displace_type
    _atom_site_calc_flag
    _atom_site_calc_attached_atom
    _atom_site_occupancy
    P(1) 0.10922(6) 0.21570(10)
                              1.01543(5) 0.0188 Uani ? ? 1.000
    O(1) 0.0815(2) 0.1010(3) 1.06630(10)
                                       0.0200 Uani ? ? 1.000
    O(2) 0.02840(10)
                   0.2191(3) 0.98180(10)
                                       0.0174 Uani ? ? 1.000
    O(3) 0.1526(2) 0.0885(3) 0.97420(10)
                                       0.0191 Uani ? ? 1.000
    O(4) 0.0662(2) 0.3920(3) 0.83620(10)
                                       0.0212 Uani ? ? 1.000
    O(5) 0.1294(2) 0.1764(3) 0.81530(10)
                                       0.0165 Uani ? ? 1.000
    C(1) 0.1229(2) 0.0993(5) 1.1230(2) 0.0222 Uani ? ? 1.000
    C(2) 0.0861(3) 0.2122(6) 1.1649(2) 0.0279 Uani ? ? 1.000
    C(3) 0.1189(2) 0.2075(6) 1.2281(2) 0.0294 Uani ? ? 1.000
    C(4) 0.1150(3) 0.0470(5) 1.2521(2) 0.0289 Uani ? ? 1.000
    C(5) 0.1534(3) -0.0649(5) 1.2096(2) 0.0333 Uani ? ? 1.000
    C(6) 0.1201(3) -0.0611(5) 1.1464(2) 0.0250 Uani ? ? 1.000
    C(7) 0.0806(3) 0.3172(6) 1.2691(2) 0.0397 Uani ? ? 1.000
    C(8) 0.1559(3) -0.1768(5) 1.1042(2) 0.0338 Uani ? ? 1.000
    C(9) 0.1370(3) -0.3383(6) 1.1222(2) 0.0535 Uani ? ? 1.000
    C(10) 0.2395(3) -0.1583(6) 1.0965(2) 0.0396 Uani ? ? 1.000
    C(11) 0.0141(2) 0.3283(4) 0.9346(2) 0.0188 Uani ? ? 1.000
    C(12) 0.0027(2) 0.4834(5) 0.9636(2) 0.0215 Uani ? ? 1.000
    C(13) -0.0421(3) 0.4938(5) 1.0149(2) 0.0310 Uani ? ? 1.000
    C(14) -0.0538(3) 0.6310(6) 1.0419(2) 0.0329 Uani ? ? 1.000
    C(15) -0.0211(3) 0.7602(5) 1.0188(2) 0.0315 Uani ? ? 1.000
    C(16) 0.0235(3) 0.7497(5) 0.9689(2) 0.0343 Uani ? ? 1.000
    C(17) 0.0351(3) 0.6118(5) 0.9409(2) 0.0219 Uani ? ? 1.000
    C(18) -0.0576(2) 0.2759(5) 0.9045(2) 0.0186 Uani ? ? 1.000
    C(19) -0.0989(3) 0.3727(5) 0.8693(2) 0.0351 Uani ? ? 1.000
    C(20) -0.1641(3) 0.3242(6) 0.8407(2) 0.0322 Uani ? ? 1.000
    C(21) -0.1874(3) 0.1792(6) 0.8483(2) 0.0388 Uani ? ? 1.000
    C(22) -0.1483(3) 0.0817(6) 0.8831(2) 0.0335 Uani ? ? 1.000
    C(23) -0.0827(3) 0.1281(5) 0.9105(2) 0.0197 Uani ? ? 1.000
    C(24) 0.0820(2) 0.3231(4) 0.8926(2) 0.0134 Uani ? ? 1.000
    C(25) 0.1084(2) 0.1629(4) 0.8774(2) 0.0180 Uani ? ? 1.000
    C(26) 0.0845(3) 0.2900(5) 0.7883(2) 0.0215 Uani ? ? 1.000
    C(27) 0.0144(3) 0.2237(6) 0.7618(2) 0.0350 Uani ? ? 1.000
    C(28) 0.1330(3) 0.3708(5) 0.7435(2) 0.0326 Uani ? ? 1.000
    C(29) 0.1760(2) 0.1048(5) 0.9118(2) 0.0172 Uani ? ? 1.000
    C(30) 0.1946(2) -0.0586(5) 0.8944(2) 0.0201 Uani ? ? 1.000
    C(31) 0.1648(3) -0.1310(5) 0.8449(2) 0.0260 Uani ? ? 1.000
    C(32) 0.1844(3) -0.2791(5) 0.8323(2) 0.0257 Uani ? ? 1.000
    C(33) 0.2329(3) -0.3540(5) 0.8676(2) 0.0274 Uani ? ? 1.000
    C(34) 0.2635(3) -0.2828(5) 0.9171(2) 0.0339 Uani ? ? 1.000
    C(35) 0.2454(3) -0.1352(5) 0.9293(2) 0.0224 Uani ? ? 1.000
    C(36) 0.2461(2) 0.1998(5) 0.9068(2) 0.0187 Uani ? ? 1.000
    C(37) 0.2764(3) 0.2799(5) 0.9548(2) 0.0222 Uani ? ? 1.000
    C(38) 0.3421(3) 0.3609(5) 0.9486(2) 0.0280 Uani ? ? 1.000
    C(39) 0.3786(2) 0.3657(5) 0.8949(2) 0.0256 Uani ? ? 1.000
    C(40) 0.3499(3) 0.2883(6) 0.8471(2) 0.0363 Uani ? ? 1.000
    C(41) 0.2846(3) 0.2066(5) 0.8525(2) 0.0210 Uani ? ? 1.000
    H(1) 0.1733 0.1275 1.1161 0.0266 Uiso ? ? 1.000
    H(2) 0.0929 0.3099 1.1490 0.0335 Uiso ? ? 1.000
    H(3) 0.0341 0.1905 1.1672 0.0335 Uiso ? ? 1.000
    H(4) 0.1702 0.2350 1.2256 0.0353 Uiso ? ? 1.000
    H(5) 0.1390 0.0432 1.2899 0.0346 Uiso ? ? 1.000
    H(6) 0.0640 0.0193 1.2565 0.0346 Uiso ? ? 1.000
    H(7) 0.2051 -0.0408 1.2072 0.0400 Uiso ? ? 1.000
    H(8) 0.1478 -0.1632 1.2253 0.0400 Uiso ? ? 1.000
    H(9) 0.0688 -0.0872 1.1500 0.0300 Uiso ? ? 1.000
    H(10) 0.1024 0.3117 1.3077 0.0477 Uiso ? ? 1.000
    H(11) 0.0862 0.4159 1.2537 0.0477 Uiso ? ? 1.000
    H(12) 0.0289 0.2933 1.2716 0.0477 Uiso ? ? 1.000
    H(13) 0.1342 -0.1612 1.0660 0.0405 Uiso ? ? 1.000
    H(14) 0.0844 -0.3482 1.1267 0.0642 Uiso ? ? 1.000
    H(15) 0.1541 -0.4052 1.0923 0.0642 Uiso ? ? 1.000
    H(16) 0.1608 -0.3612 1.1591 0.0642 Uiso ? ? 1.000
    H(17) 0.2639 -0.1807 1.1331 0.0475 Uiso ? ? 1.000
    H(18) 0.2568 -0.2246 1.0663 0.0475 Uiso ? ? 1.000
    H(19) 0.2503 -0.0579 1.0853 0.0475 Uiso ? ? 1.000
    H(20) -0.0645 0.4063 1.0310 0.0371 Uiso ? ? 1.000
    H(21) -0.0843 0.6371 1.0766 0.0395 Uiso ? ? 1.000
    H(22) -0.0296 0.8546 1.0373 0.0377 Uiso ? ? 1.000
    H(23) 0.0466 0.8372 0.9532 0.0412 Uiso ? ? 1.000
    H(24) 0.0655 0.6064 0.9062 0.0262 Uiso ? ? 1.000
    H(25) -0.0828 0.4734 0.8645 0.0421 Uiso ? ? 1.000
    H(26) -0.1920 0.3910 0.8163 0.0387 Uiso ? ? 1.000
    H(27) -0.2317 0.1461 0.8289 0.0465 Uiso ? ? 1.000
    H(28) -0.1659 -0.0179 0.8885 0.0402 Uiso ? ? 1.000
    H(29) -0.0546 0.0590 0.9336 0.0237 Uiso ? ? 1.000
    H(30) 0.1222 0.3754 0.9109 0.0160 Uiso ? ? 1.000
    H(31) 0.0680 0.0947 0.8814 0.0217 Uiso ? ? 1.000
    H(32) -0.0148 0.3011 0.7443 0.0420 Uiso ? ? 1.000
    H(33) 0.0274 0.1523 0.7322 0.0420 Uiso ? ? 1.000
    H(34) -0.0137 0.1760 0.7924 0.0420 Uiso ? ? 1.000
    H(35) 0.1749 0.4134 0.7633 0.0391 Uiso ? ? 1.000
    H(36) 0.1498 0.3018 0.7141 0.0391 Uiso ? ? 1.000
    H(37) 0.1048 0.4479 0.7249 0.0391 Uiso ? ? 1.000
    H(38) 0.1309 -0.0795 0.8195 0.0312 Uiso ? ? 1.000
    H(39) 0.1635 -0.3278 0.7985 0.0309 Uiso ? ? 1.000
    H(40) 0.2460 -0.4546 0.8587 0.0329 Uiso ? ? 1.000
    H(41) 0.2969 -0.3355 0.9425 0.0407 Uiso ? ? 1.000
    H(42) 0.2682 -0.0860 0.9622 0.0268 Uiso ? ? 1.000
    H(43) 0.2515 0.2788 0.9923 0.0266 Uiso ? ? 1.000
    H(44) 0.3619 0.4136 0.9818 0.0337 Uiso ? ? 1.000
    H(45) 0.4234 0.4219 0.8908 0.0308 Uiso ? ? 1.000
    H(46) 0.3752 0.2910 0.8098 0.0436 Uiso ? ? 1.000
    H(47) 0.2656 0.1544 0.8188 0.0252 Uiso ? ? 1.000
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    P(1) 0.0222(7) 0.0154(7) 0.0141(6) 0.0020(7) 0.0010(6) 0.0009(6)
    O(1) 0.029(2) 0.024(2) 0.0090(10)
                                    0.002(2) -0.0020(10)
                                                       0.0070(10)
    O(2) 0.017(2) 0.018(2) 0.0120(10)
                                    0.0010(10)
                                             0.0000(10)
                                                      0.0030(10)
    O(3) 0.025(2) 0.017(2) 0.014(2) 0.0040(10)
                                             0.0050(10)
                                                      0.0000(10)
    O(4) 0.038(2) 0.012(2) 0.011(2) 0.006(2) 0.0020(10)
                                                      0.0030(10)
    O(5) 0.028(2) 0.020(2) 0.0110(10)
                                    0.0070(10)
                                             0.0030(10)
                                                      0.0020(10)
    C(1) 0.025(3) 0.025(3) 0.015(2) -0.006(2) -0.005(2) 0.001(2)
    C(2) 0.029(3) 0.032(3) 0.021(2) -0.004(3) -0.001(2) 0.004(2)
    C(3) 0.030(3) 0.030(3) 0.017(2) -0.002(3) 0.000(2) 0.002(2)
    C(4) 0.036(3) 0.041(3) 0.018(3) 0.001(3) 0.000(3) 0.007(2)
    C(5) 0.042(3) 0.036(3) 0.017(2) -0.001(3) -0.002(2) 0.012(2)
    C(6) 0.024(3) 0.029(3) 0.019(3) -0.002(2) -0.002(2) 0.004(2)
    C(7) 0.053(4) 0.056(4) 0.021(3) 0.011(3) -0.002(3) -0.008(3)
    C(8) 0.044(4) 0.022(3) 0.028(3) 0.002(3) -0.011(3) 0.003(2)
    C(9) 0.095(5) 0.022(3) 0.049(3) 0.001(3) -0.013(4) 0.002(3)
    C(10) 0.053(4) 0.038(3) 0.032(3) 0.016(3) -0.004(3) -0.009(2)
    C(11) 0.021(3) 0.015(3) 0.011(2) 0.004(2) 0.007(2) 0.005(2)
    C(12) 0.021(3) 0.017(3) 0.023(3) 0.003(2) 0.001(2) 0.000(2)
    C(13) 0.029(3) 0.026(3) 0.026(3) 0.002(2) 0.006(3) -0.005(2)
    C(14) 0.031(3) 0.038(3) 0.034(3) 0.002(3) 0.009(2) -0.013(3)
    C(15) 0.033(3) 0.024(3) 0.039(3) 0.004(2) 0.002(3) -0.014(3)
    C(16) 0.034(3) 0.024(3) 0.041(3) -0.002(2) 0.004(3) 0.001(2)
    C(17) 0.028(3) 0.020(3) 0.027(2) 0.007(2) 0.008(2) -0.002(2)
    C(18) 0.020(3) 0.029(3) 0.008(2) 0.005(3) 0.003(2) -0.003(2)
    C(19) 0.027(3) 0.028(3) 0.026(2) 0.011(3) -0.003(3) 0.000(2)
    C(20) 0.026(3) 0.039(4) 0.033(3) 0.014(3) -0.010(3) -0.006(2)
    C(21) 0.033(3) 0.050(4) 0.031(3) 0.000(3) -0.009(3) -0.018(3)
    C(22) 0.026(3) 0.038(3) 0.026(3) -0.005(3) 0.001(3) -0.016(2)
    C(23) 0.026(3) 0.022(3) 0.015(2) 0.005(2) 0.006(2) 0.001(2)
    C(24) 0.020(3) 0.014(3) 0.013(2) 0.001(2) 0.002(2) 0.001(2)
    C(25) 0.017(2) 0.020(3) 0.015(2) 0.001(2) 0.006(2) 0.001(2)
    C(26) 0.033(3) 0.018(2) 0.018(2) 0.003(3) 0.003(2) 0.000(2)
    C(27) 0.044(3) 0.035(3) 0.024(3) 0.008(3) -0.009(2) -0.008(2)
    C(28) 0.062(4) 0.025(3) 0.017(2) 0.004(3) 0.011(3) 0.000(2)
    C(29) 0.015(3) 0.018(3) 0.015(2) -0.003(2) 0.000(2) 0.001(2)
    C(30) 0.028(3) 0.006(2) 0.018(3) 0.001(2) 0.005(2) 0.003(2)
    C(31) 0.029(3) 0.018(3) 0.021(2) 0.001(2) -0.008(2) 0.001(2)
    C(32) 0.039(3) 0.013(3) 0.025(2) 0.003(3) -0.003(3) -0.006(2)
    C(33) 0.034(3) 0.012(3) 0.032(3) 0.002(2) 0.004(3) -0.005(2)
    C(34) 0.049(4) 0.020(3) 0.042(3) 0.015(3) -0.013(3) 0.001(3)
    C(35) 0.035(3) 0.018(3) 0.029(3) 0.010(3) -0.010(2) -0.006(2)
    C(36) 0.017(3) 0.011(2) 0.021(2) 0.008(2) 0.001(2) 0.001(2)
    C(37) 0.026(3) 0.024(3) 0.012(2) 0.002(3) -0.001(2) 0.005(2)
    C(38) 0.028(3) 0.021(3) 0.018(3) -0.001(3) -0.006(2) 0.005(2)
    C(39) 0.019(3) 0.026(3) 0.030(3) 0.000(3) 0.003(2) -0.003(2)
    C(40) 0.030(3) 0.029(3) 0.027(3) 0.000(3) 0.008(2) -0.008(3)
    C(41) 0.025(3) 0.031(3) 0.017(2) -0.006(3) 0.003(2) -0.005(2)
_geom_special_details     ?
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_1
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    P1 O1 . . 1.610(3) y
    P1 O2 . . 1.629(3) y
    P1 O3 . . 1.656(3) y
    O1 C1 . . 1.469(5) no
    O2 C11 . . 1.460(4) no
    O3 C29 . . 1.466(4) no
    O4 C24 . . 1.434(4) no
    O4 C26 . . 1.445(5) no
    O5 C25 . . 1.447(4) no
    O5 C26 . . 1.427(5) no
    C1 C2 . . 1.526(6) no
    C1 C6 . . 1.526(6) no
    C2 C3 . . 1.532(5) no
    C3 C4 . . 1.532(6) no
    C3 C7 . . 1.507(6) no
    C4 C5 . . 1.541(6) no
    C5 C6 . . 1.536(5) no
    C6 C8 . . 1.539(6) no
    C8 C9 . . 1.535(7) no
    C8 C10 . . 1.514(7) no
    C11 C12 . . 1.543(5) no
    C11 C18 . . 1.523(5) no
    C11 C24 . . 1.536(5) no
    C12 C13 . . 1.404(6) no
    C12 C17 . . 1.380(6) no
    C13 C14 . . 1.382(6) no
    C14 C15 . . 1.392(6) no
    C15 C16 . . 1.378(6) no
    C16 C17 . . 1.395(6) no
    C18 C19 . . 1.383(6) no
    C18 C23 . . 1.400(6) no
    C19 C20 . . 1.400(6) no
    C20 C21 . . 1.370(7) no
    C21 C22 . . 1.361(7) no
    C22 C23 . . 1.388(6) no
    C24 C25 . . 1.544(6) no
    C25 C29 . . 1.524(5) no
    C26 C27 . . 1.508(6) no
    C26 C28 . . 1.508(6) no
    C29 C30 . . 1.545(5) no
    C29 C36 . . 1.518(5) no
    C30 C31 . . 1.390(5) no
    C30 C35 . . 1.380(6) no
    C31 C32 . . 1.396(6) no
    C32 C33 . . 1.351(6) no
    C33 C34 . . 1.388(6) no
    C34 C35 . . 1.384(6) no
    C36 C37 . . 1.400(5) no
    C36 C41 . . 1.400(5) no
    C37 C38 . . 1.387(6) no
    C38 C39 . . 1.368(5) no
    C39 C40 . . 1.375(6) no
    C40 C41 . . 1.381(6) no
    C1 H1 . . 0.9500 no
    C2 H2 . . 0.9500 no
    C2 H3 . . 0.9500 no
    C3 H4 . . 0.9500 no
    C4 H5 . . 0.9500 no
    C4 H6 . . 0.9500 no
    C5 H7 . . 0.9500 no
    C5 H8 . . 0.9500 no
    C6 H9 . . 0.9500 no
    C7 H10 . . 0.9500 no
    C7 H11 . . 0.9500 no
    C7 H12 . . 0.9500 no
    C8 H13 . . 0.9500 no
    C9 H14 . . 0.9500 no
    C9 H15 . . 0.9500 no
    C9 H16 . . 0.9500 no
    C10 H17 . . 0.9500 no
    C10 H18 . . 0.9500 no
    C10 H19 . . 0.9500 no
    C13 H20 . . 0.9500 no
    C14 H21 . . 0.9500 no
    C15 H22 . . 0.9500 no
    C16 H23 . . 0.9500 no
    C17 H24 . . 0.9500 no
    C19 H25 . . 0.9500 no
    C20 H26 . . 0.9500 no
    C21 H27 . . 0.9500 no
    C22 H28 . . 0.9500 no
    C23 H29 . . 0.9500 no
    C24 H30 . . 0.9500 no
    C25 H31 . . 0.9500 no
    C27 H32 . . 0.9500 no
    C27 H33 . . 0.9500 no
    C27 H34 . . 0.9500 no
    C28 H35 . . 0.9500 no
    C28 H36 . . 0.9500 no
    C28 H37 . . 0.9500 no
    C31 H38 . . 0.9500 no
    C32 H39 . . 0.9500 no
    C33 H40 . . 0.9500 no
    C34 H41 . . 0.9500 no
    C35 H42 . . 0.9500 no
    C37 H43 . . 0.9500 no
    C38 H44 . . 0.9500 no
    C39 H45 . . 0.9500 no
    C40 H46 . . 0.9500 no
    C41 H47 . . 0.9500 no
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_2
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O1 P1 O2 . . . 93.80(10)
                           y
    O1 P1 O3 . . . 95.90(10)
                           y
    O2 P1 O3 . . . 99.80(10)
                           y
    P1 O1 C1 . . . 117.6(2) no
    P1 O2 C11 . . . 120.2(2) no
    P1 O3 C29 . . . 126.7(2) no
    C24 O4 C26 . . . 109.9(3) no
    C25 O5 C26 . . . 108.7(3) no
    O1 C1 C2 . . . 107.9(3) no
    O1 C1 C6 . . . 106.9(3) no
    C2 C1 C6 . . . 113.2(4) no
    C1 C2 C3 . . . 112.6(4) no
    C2 C3 C4 . . . 109.4(4) no
    C2 C3 C7 . . . 111.7(4) no
    C4 C3 C7 . . . 111.9(4) no
    C3 C4 C5 . . . 111.6(3) no
    C4 C5 C6 . . . 112.5(4) no
    C1 C6 C5 . . . 109.0(4) no
    C1 C6 C8 . . . 113.8(4) no
    C5 C6 C8 . . . 113.0(4) no
    C6 C8 C9 . . . 112.1(4) no
    C6 C8 C10 . . . 114.1(4) no
    C9 C8 C10 . . . 110.5(4) no
    O2 C11 C12 . . . 108.5(3) no
    O2 C11 C18 . . . 105.3(3) no
    O2 C11 C24 . . . 106.5(3) no
    C12 C11 C18 . . . 110.4(3) no
    C12 C11 C24 . . . 112.9(3) no
    C18 C11 C24 . . . 112.8(3) no
    C11 C12 C13 . . . 118.6(4) no
    C11 C12 C17 . . . 122.3(4) no
    C13 C12 C17 . . . 119.0(4) no
    C12 C13 C14 . . . 120.3(4) no
    C13 C14 C15 . . . 120.5(4) no
    C14 C15 C16 . . . 119.2(4) no
    C15 C16 C17 . . . 120.7(4) no
    C12 C17 C16 . . . 120.3(4) no
    C11 C18 C19 . . . 120.7(4) no
    C11 C18 C23 . . . 121.1(4) no
    C19 C18 C23 . . . 118.2(4) no
    C18 C19 C20 . . . 120.9(4) no
    C19 C20 C21 . . . 119.2(4) no
    C20 C21 C22 . . . 121.3(5) no
    C21 C22 C23 . . . 119.8(5) no
    C18 C23 C22 . . . 120.7(4) no
    O4 C24 C11 . . . 111.7(3) no
    O4 C24 C25 . . . 105.2(3) no
    C11 C24 C25 . . . 113.9(3) no
    O5 C25 C24 . . . 102.4(3) no
    O5 C25 C29 . . . 108.0(3) no
    C24 C25 C29 . . . 116.5(3) no
    O4 C26 O5 . . . 105.1(3) no
    O4 C26 C27 . . . 110.5(3) no
    O4 C26 C28 . . . 108.9(4) no
    O5 C26 C27 . . . 110.8(4) no
    O5 C26 C28 . . . 107.3(3) no
    C27 C26 C28 . . . 113.8(4) no
    O3 C29 C25 . . . 106.8(3) no
    O3 C29 C30 . . . 102.1(3) no
    O3 C29 C36 . . . 111.2(3) no
    C25 C29 C30 . . . 111.3(3) no
    C25 C29 C36 . . . 115.3(3) no
    C30 C29 C36 . . . 109.3(3) no
    C29 C30 C31 . . . 123.9(4) no
    C29 C30 C35 . . . 117.8(4) no
    C31 C30 C35 . . . 118.3(4) no
    C30 C31 C32 . . . 120.4(4) no
    C31 C32 C33 . . . 120.7(4) no
    C32 C33 C34 . . . 119.6(4) no
    C33 C34 C35 . . . 120.0(4) no
    C30 C35 C34 . . . 120.9(4) no
    C29 C36 C37 . . . 123.2(4) no
    C29 C36 C41 . . . 119.7(4) no
    C37 C36 C41 . . . 117.1(4) no
    C36 C37 C38 . . . 121.0(4) no
    C37 C38 C39 . . . 120.7(4) no
    C38 C39 C40 . . . 119.3(4) no
    C39 C40 C41 . . . 120.9(4) no
    C36 C41 C40 . . . 121.0(4) no
    O1 C1 H1 . . . 109.5826 no
    C2 C1 H1 . . . 109.5495 no
    C6 C1 H1 . . . 109.5850 no
    C1 C2 H2 . . . 108.6889 no
    C1 C2 H3 . . . 108.6207 no
    C3 C2 H2 . . . 108.7278 no
    C3 C2 H3 . . . 108.6727 no
    H2 C2 H3 . . . 109.4488 no
    C2 C3 H4 . . . 107.9314 no
    C4 C3 H4 . . . 107.8991 no
    C7 C3 H4 . . . 107.8977 no
    C3 C4 H5 . . . 108.9645 no
    C3 C4 H6 . . . 108.9246 no
    C5 C4 H5 . . . 108.9563 no
    C5 C4 H6 . . . 108.9428 no
    H5 C4 H6 . . . 109.4236 no
    C4 C5 H7 . . . 108.7485 no
    C4 C5 H8 . . . 108.7578 no
    C6 C5 H7 . . . 108.7043 no
    C6 C5 H8 . . . 108.7014 no
    H7 C5 H8 . . . 109.4434 no
    C1 C6 H9 . . . 106.8490 no
    C5 C6 H9 . . . 106.8895 no
    C8 C6 H9 . . . 106.8677 no
    C3 C7 H10 . . . 109.4685 no
    C3 C7 H11 . . . 109.4666 no
    C3 C7 H12 . . . 109.4863 no
    H10 C7 H11 . . . 109.4433 no
    H10 C7 H12 . . . 109.4700 no
    H11 C7 H12 . . . 109.4925 no
    C6 C8 H13 . . . 106.5704 no
    C9 C8 H13 . . . 106.5347 no
    C10 C8 H13 . . . 106.6199 no
    C8 C9 H14 . . . 109.4866 no
    C8 C9 H15 . . . 109.5146 no
    C8 C9 H16 . . . 109.3866 no
    H14 C9 H15 . . . 109.5712 no
    H14 C9 H16 . . . 109.3807 no
    H15 C9 H16 . . . 109.4875 no
    C8 C10 H17 . . . 109.4334 no
    C8 C10 H18 . . . 109.5083 no
    C8 C10 H19 . . . 109.4677 no
    H17 C10 H18 . . . 109.4831 no
    H17 C10 H19 . . . 109.4112 no
    H18 C10 H19 . . . 109.5235 no
    C12 C13 H20 . . . 119.9040 no
    C14 C13 H20 . . . 119.8244 no
    C13 C14 H21 . . . 119.7610 no
    C15 C14 H21 . . . 119.7486 no
    C14 C15 H22 . . . 120.3950 no
    C16 C15 H22 . . . 120.4159 no
    C15 C16 H23 . . . 119.6595 no
    C17 C16 H23 . . . 119.6108 no
    C12 C17 H24 . . . 119.8654 no
    C16 C17 H24 . . . 119.8502 no
    C18 C19 H25 . . . 119.5520 no
    C20 C19 H25 . . . 119.5782 no
    C19 C20 H26 . . . 120.4036 no
    C21 C20 H26 . . . 120.3793 no
    C20 C21 H27 . . . 119.3628 no
    C22 C21 H27 . . . 119.3456 no
    C21 C22 H28 . . . 120.1010 no
    C23 C22 H28 . . . 120.1357 no
    C18 C23 H29 . . . 119.6340 no
    C22 C23 H29 . . . 119.6965 no
    O4 C24 H30 . . . 108.5849 no
    C11 C24 H30 . . . 108.6218 no
    C25 C24 H30 . . . 108.5869 no
    O5 C25 H31 . . . 109.8682 no
    C24 C25 H31 . . . 109.8495 no
    C29 C25 H31 . . . 109.8573 no
    C26 C27 H32 . . . 109.4821 no
    C26 C27 H33 . . . 109.5169 no
    C26 C27 H34 . . . 109.4585 no
    H32 C27 H33 . . . 109.4961 no
    H32 C27 H34 . . . 109.4120 no
    H33 C27 H34 . . . 109.4616 no
    C26 C28 H35 . . . 109.4624 no
    C26 C28 H36 . . . 109.4713 no
    C26 C28 H37 . . . 109.5012 no
    H35 C28 H36 . . . 109.4233 no
    H35 C28 H37 . . . 109.4654 no
    H36 C28 H37 . . . 109.5037 no
    C30 C31 H38 . . . 119.8525 no
    C32 C31 H38 . . . 119.7821 no
    C31 C32 H39 . . . 119.6895 no
    C33 C32 H39 . . . 119.6317 no
    C32 C33 H40 . . . 120.2003 no
    C34 C33 H40 . . . 120.1704 no
    C33 C34 H41 . . . 120.0022 no
    C35 C34 H41 . . . 119.9564 no
    C30 C35 H42 . . . 119.5506 no
    C34 C35 H42 . . . 119.5260 no
    C36 C37 H43 . . . 119.4778 no
    C38 C37 H43 . . . 119.4748 no
    C37 C38 H44 . . . 119.6782 no
    C39 C38 H44 . . . 119.6533 no
    C38 C39 H45 . . . 120.3142 no
    C40 C39 H45 . . . 120.3375 no
    C39 C40 H46 . . . 119.5714 no
    C41 C40 H46 . . . 119.5663 no
    C36 C41 H47 . . . 119.4996 no
    C40 C41 H47 . . . 119.5309 no
