#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:33:54 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180305 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/19/7151919.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_7151919
loop_
_publ_author_name
'Vachon, Jérôme'
'Harthong, Steven'
'Jeanneau, Erwann'
'Aronica, Christophe'
'Vanthuyne, Nicolas'
'Roussel, Christian'
'Dutasta, Jean-Pierre'
_publ_section_related_literature
;
?
;
_publ_section_title
;
 Inherently chiral phosphonatocavitands as artificial chemo- and
 enantio-selective receptors of natural ammoniums.
;
_journal_issue                   14
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              5086
_journal_page_last               5091
_journal_paper_doi               10.1039/c1ob05194f
_journal_volume                  9
_journal_year                    2011
_chemical_formula_moiety         'C96 H124 O10 P4 S2'
_chemical_formula_sum            'C96 H124 O10 P4 S2'
_chemical_formula_weight         1626.06
_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
_audit_creation_date             11-04-07
_audit_creation_method           CRYSTALS_ver_14.11
_cell_angle_alpha                90
_cell_angle_beta                 106.020(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3380(10)
_cell_length_b                   34.567(3)
_cell_length_c                   18.529(2)
_cell_measurement_reflns_used    5802
_cell_measurement_temperature    110
_cell_measurement_theta_max      66.7112
_cell_measurement_theta_min      3.4497
_cell_volume                     8826.7(14)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      110
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.063
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            64964
_diffrn_reflns_theta_full        67.347
_diffrn_reflns_theta_max         67.347
_diffrn_reflns_theta_min         3.466
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.686
_exptl_absorpt_correction_T_max  0.793
_exptl_absorpt_correction_T_min  0.529
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3488
_exptl_crystal_size_max          0.444
_exptl_crystal_size_mid          0.283
_exptl_crystal_size_min          0.132
_refine_diff_density_max         1.21
_refine_diff_density_min         -1.37
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0720
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1009
_refine_ls_number_reflns         15406
_refine_ls_number_restraints     2369
_refine_ls_R_factor_all          0.1591
_refine_ls_R_factor_gt           0.1298
_refine_ls_shift/su_max          0.0048619
_refine_ls_shift/su_mean         0.0001094
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
0.216E+04 0.335E+04 0.169E+04 407.
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2950
_refine_ls_wR_factor_gt          0.2574
_refine_ls_wR_factor_ref         0.2950
_reflns_limit_h_max              16
_reflns_limit_h_min              -17
_reflns_limit_k_max              40
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                10766
_reflns_number_total             15413
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   4.63
_oxford_diffrn_Wilson_scale      0.36
_oxford_refine_ls_r_factor_ref   0.1591
_oxford_refine_ls_scale          2.136(16)
_oxford_reflns_number_all        15406
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 1
_cod_data_source_file            c1ob05194f.txt
_cod_data_source_block           1
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               7151919
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S
RIDE C ( 5,X'S) H ( 51,X'S)
RIDE C ( 8,X'S) H ( 81,X'S)
RIDE C ( 13,X'S) H ( 131,X'S)
RIDE C ( 19,X'S) H ( 191,X'S)
RIDE C ( 26,X'S) H ( 261,X'S)
RIDE C ( 28,X'S) H ( 281,X'S)
RIDE C ( 29,X'S) H ( 291,X'S) H ( 292,X'S)
RIDE C ( 30,X'S) H ( 301,X'S) H ( 302,X'S)
RIDE C ( 31,X'S) H ( 311,X'S) H ( 312,X'S)
RIDE C ( 32,X'S) H ( 321,X'S) H ( 322,X'S)
RIDE C ( 33,X'S) H ( 331,X'S) H ( 332,X'S)
RIDE C ( 34,X'S) H ( 341,X'S) H ( 342,X'S)
RIDE C ( 35,X'S) H ( 351,X'S) H ( 352,X'S)
RIDE C ( 36,X'S) H ( 361,X'S) H ( 362,X'S)
RIDE C ( 37,X'S) H ( 371,X'S) H ( 372,X'S)
RIDE C ( 38,X'S) H ( 381,X'S) H ( 382,X'S)
RIDE C ( 39,X'S) H ( 391,X'S) H ( 392,X'S) H ( 393,X'S)
RIDE C ( 41,X'S) H ( 411,X'S)
RIDE C ( 43,X'S) H ( 431,X'S)
RIDE C ( 45,X'S) H ( 451,X'S)
RIDE C ( 47,X'S) H ( 471,X'S)
RIDE C ( 49,X'S) H ( 491,X'S)
RIDE C ( 51,X'S) H ( 511,X'S)
RIDE C ( 52,X'S) H ( 521,X'S) H ( 522,X'S)
RIDE C ( 53,X'S) H ( 531,X'S) H ( 532,X'S)
RIDE C ( 54,X'S) H ( 541,X'S) H ( 542,X'S)
RIDE C ( 55,X'S) H ( 551,X'S) H ( 552,X'S)
RIDE C ( 56,X'S) H ( 561,X'S) H ( 562,X'S)
RIDE C ( 57,X'S) H ( 571,X'S) H ( 572,X'S)
RIDE C ( 58,X'S) H ( 581,X'S) H ( 582,X'S)
RIDE C ( 59,X'S) H ( 591,X'S) H ( 592,X'S)
RIDE C ( 60,X'S) H ( 601,X'S) H ( 602,X'S)
RIDE C ( 61,X'S) H ( 611,X'S) H ( 612,X'S)
RIDE C ( 62,X'S) H ( 621,X'S) H ( 622,X'S) H ( 623,X'S)
RIDE C ( 63,X'S) H ( 631,X'S) H ( 632,X'S)
RIDE C ( 64,X'S) H ( 641,X'S) H ( 642,X'S)
RIDE C ( 65,X'S) H ( 651,X'S) H ( 652,X'S)
RIDE C ( 66,X'S) H ( 661,X'S) H ( 662,X'S)
RIDE C ( 67,X'S) H ( 671,X'S) H ( 672,X'S)
RIDE C ( 68,X'S) H ( 681,X'S) H ( 682,X'S)
RIDE C ( 69,X'S) H ( 691,X'S) H ( 692,X'S)
RIDE C ( 70,X'S) H ( 701,X'S) H ( 702,X'S)
RIDE C ( 71,X'S) H ( 711,X'S) H ( 712,X'S)
RIDE C ( 72,X'S) H ( 721,X'S) H ( 722,X'S)
RIDE C ( 73,X'S) H ( 731,X'S) H ( 732,X'S) H ( 733,X'S)
RIDE C ( 74,X'S) H ( 741,X'S) H ( 742,X'S)
RIDE C ( 75,X'S) H ( 751,X'S) H ( 752,X'S)
RIDE C ( 76,X'S) H ( 761,X'S) H ( 762,X'S)
RIDE C ( 77,X'S) H ( 771,X'S) H ( 772,X'S)
RIDE C ( 78,X'S) H ( 781,X'S) H ( 782,X'S)
RIDE C ( 79,X'S) H ( 791,X'S) H ( 792,X'S)
RIDE C ( 80,X'S) H ( 801,X'S) H ( 802,X'S)
RIDE C ( 81,X'S) H ( 811,X'S) H ( 812,X'S)
RIDE C ( 82,X'S) H ( 821,X'S) H ( 822,X'S)
RIDE C ( 83,X'S) H ( 831,X'S) H ( 832,X'S)
RIDE C ( 84,X'S) H ( 841,X'S) H ( 842,X'S) H ( 843,X'S)
RIDE C ( 86,X'S) H ( 861,X'S)
RIDE C ( 87,X'S) H ( 871,X'S)
RIDE C ( 88,X'S) H ( 881,X'S)
RIDE C ( 89,X'S) H ( 891,X'S)
RIDE C ( 90,X'S) H ( 901,X'S)
RIDE C ( 94,X'S) H ( 941,X'S)
RIDE C ( 95,X'S) H ( 951,X'S)
RIDE C ( 96,X'S) H ( 961,X'S)
RIDE C ( 97,X'S) H ( 971,X'S)
RIDE C ( 98,X'S) H ( 981,X'S)
RIDE C ( 101,X'S) H (1011,X'S)
RIDE C ( 102,X'S) H (1021,X'S)
RIDE C ( 103,X'S) H (1031,X'S)
RIDE C ( 104,X'S) H (1041,X'S)
RIDE C ( 105,X'S) H (1051,X'S)
RIDE C ( 107,X'S) H (1071,X'S)
RIDE C ( 108,X'S) H (1081,X'S)
RIDE C ( 109,X'S) H (1091,X'S)
RIDE C ( 110,X'S) H (1101,X'S)
RIDE C ( 111,X'S) H (1111,X'S)
END
;
_iucr_refine_instruction_details_restraints
;
NO
REM HREST START (DO NOT REMOVE THIS LINE)
REM HREST END (DO NOT REMOVE THIS LINE)
DISTANCE 1.550000 , 0.010000 = C(74) TO C(43)
DISTANCE 1.550000 , 0.010000 = C(47) TO C(63)
DISTANCE 1.550000 , 0.010000 = C(28) TO C(29)
DISTANCE 1.550000 , 0.010000 = C(64) TO C(65)
DISTANCE 1.550000 , 0.010000 = C(65) TO C(66)
DISTANCE 1.550000 , 0.010000 = C(66) TO C(67)
DISTANCE 1.550000 , 0.010000 = C(67) TO C(68)
DISTANCE 1.550000 , 0.010000 = C(68) TO C(69)
DISTANCE 1.550000 , 0.010000 = C(69) TO C(70)
DISTANCE 1.550000 , 0.010000 = C(70) TO C(71)
DISTANCE 1.550000 , 0.010000 = C(71) TO C(72)
DISTANCE 1.550000 , 0.010000 = C(72) TO C(73)
DISTANCE 1.550000 , 0.010000 = C(75) TO C(76)
DISTANCE 1.550000 , 0.010000 = C(76) TO C(77)
DISTANCE 1.550000 , 0.010000 = C(77) TO C(78)
DISTANCE 1.550000 , 0.010000 = C(78) TO C(79)
DISTANCE 1.550000 , 0.010000 = C(79) TO C(80)
DISTANCE 1.550000 , 0.010000 = C(80) TO C(81)
DISTANCE 1.550000 , 0.010000 = C(81) TO C(82)
DISTANCE 1.550000 , 0.010000 = C(82) TO C(83)
DISTANCE 1.550000 , 0.010000 = C(83) TO C(84)
DISTANCE 1.550000 , 0.010000 = C(29) TO C(30)
DISTANCE 1.550000 , 0.010000 = C(30) TO C(31)
DISTANCE 1.550000 , 0.010000 = C(31) TO C(32)
DISTANCE 1.550000 , 0.010000 = C(32) TO C(33)
DISTANCE 1.550000 , 0.010000 = C(33) TO C(34)
DISTANCE 1.550000 , 0.005000 = C(34) TO C(35)
DISTANCE 1.550000 , 0.010000 = C(35) TO C(36)
DISTANCE 1.550000 , 0.010000 = C(36) TO C(37)
DISTANCE 1.550000 , 0.010000 = C(37) TO C(38)
DISTANCE 1.550000 , 0.010000 = C(38) TO C(39)
DISTANCE 1.550000 , 0.010000 = C(53) TO C(54)
DISTANCE 1.550000 , 0.010000 = C(54) TO C(55)
DISTANCE 1.550000 , 0.010000 = C(55) TO C(56)
DISTANCE 1.550000 , 0.010000 = C(56) TO C(57)
DISTANCE 1.550000 , 0.010000 = C(57) TO C(58)
DISTANCE 1.550000 , 0.010000 = C(58) TO C(59)
DISTANCE 1.550000 , 0.010000 = C(59) TO C(60)
DISTANCE 1.550000 , 0.010000 = C(60) TO C(61)
DISTANCE 1.550000 , 0.010000 = C(61) TO C(62)
ANGLE 109.000000 , 0.500000 = C(30) TO C(31) TO C(32)
ANGLE 109.000000 , 0.500000 = C(31) TO C(32) TO C(33)
ANGLE 109.000000 , 0.500000 = C(32) TO C(33) TO C(34)
ANGLE 109.000000 , 0.500000 = C(33) TO C(34) TO C(35)
ANGLE 109.000000 , 0.500000 = C(34) TO C(35) TO C(36)
ANGLE 109.000000 , 0.500000 = C(35) TO C(36) TO C(37)
ANGLE 109.000000 , 0.500000 = C(36) TO C(37) TO C(38)
ANGLE 109.000000 , 0.500000 = C(37) TO C(38) TO C(39)
ANGLE 109.000000 , 0.500000 = C(64) TO C(65) TO C(66)
ANGLE 109.000000 , 0.500000 = C(65) TO C(66) TO C(67)
ANGLE 109.000000 , 0.500000 = C(66) TO C(67) TO C(68)
ANGLE 109.000000 , 0.500000 = C(67) TO C(68) TO C(69)
ANGLE 109.000000 , 0.500000 = C(68) TO C(69) TO C(70)
ANGLE 109.000000 , 0.500000 = C(69) TO C(70) TO C(71)
ANGLE 109.000000 , 0.500000 = C(70) TO C(71) TO C(72)
ANGLE 109.000000 , 0.500000 = C(71) TO C(72) TO C(73)
REM DELU START (DO NOT REMOVE THIS LINE)
VIBR .0, 0.00100 = C(3) TO C(4)
VIBR .0, 0.00100 = C(3) TO C(8)
VIBR .0, 0.00200 = C(8) TO C(4)
VIBR .0, 0.00100 = C(4) TO C(5)
VIBR .0, 0.00100 = C(4) TO C(28)
VIBR .0, 0.00200 = C(5) TO C(3)
VIBR .0, 0.00200 = C(28) TO C(3)
VIBR .0, 0.00200 = C(28) TO C(5)
VIBR .0, 0.00100 = C(5) TO C(6)
VIBR .0, 0.00200 = C(6) TO C(4)
VIBR .0, 0.00100 = C(6) TO C(7)
VIBR .0, 0.00100 = C(6) TO C(51)
VIBR .0, 0.00200 = C(7) TO C(5)
VIBR .0, 0.00200 = C(51) TO C(5)
VIBR .0, 0.00200 = C(51) TO C(7)
VIBR .0, 0.00100 = C(7) TO C(8)
VIBR .0, 0.00200 = C(8) TO C(6)
VIBR .0, 0.00200 = C(3) TO C(7)
VIBR .0, 0.00100 = C(12) TO C(13)
VIBR .0, 0.00100 = C(12) TO C(50)
VIBR .0, 0.00200 = C(50) TO C(13)
VIBR .0, 0.00100 = C(13) TO C(14)
VIBR .0, 0.00200 = C(14) TO C(12)
VIBR .0, 0.00100 = C(14) TO C(48)
VIBR .0, 0.00200 = C(48) TO C(13)
VIBR .0, 0.00100 = C(18) TO C(19)
VIBR .0, 0.00100 = C(18) TO C(46)
VIBR .0, 0.00200 = C(46) TO C(19)
VIBR .0, 0.00100 = C(19) TO C(20)
VIBR .0, 0.00200 = C(20) TO C(18)
VIBR .0, 0.00100 = C(20) TO C(44)
VIBR .0, 0.00200 = C(44) TO C(19)
VIBR .0, 0.00100 = C(24) TO C(25)
VIBR .0, 0.00100 = C(24) TO C(41)
VIBR .0, 0.00200 = C(41) TO C(25)
VIBR .0, 0.00100 = C(25) TO C(26)
VIBR .0, 0.00100 = C(25) TO C(43)
VIBR .0, 0.00200 = C(26) TO C(24)
VIBR .0, 0.00200 = C(43) TO C(24)
VIBR .0, 0.00200 = C(43) TO C(26)
VIBR .0, 0.00100 = C(26) TO C(27)
VIBR .0, 0.00200 = C(27) TO C(25)
VIBR .0, 0.00100 = C(27) TO C(28)
VIBR .0, 0.00100 = C(27) TO C(40)
VIBR .0, 0.00200 = C(28) TO C(26)
VIBR .0, 0.00200 = C(40) TO C(26)
VIBR .0, 0.00200 = C(40) TO C(28)
VIBR .0, 0.00100 = C(28) TO C(29)
VIBR .0, 0.00200 = C(4) TO C(27)
VIBR .0, 0.00200 = C(29) TO C(27)
VIBR .0, 0.00200 = C(29) TO C(4)
VIBR .0, 0.00100 = C(29) TO C(30)
VIBR .0, 0.00200 = C(30) TO C(28)
VIBR .0, 0.00100 = C(30) TO C(31)
VIBR .0, 0.00200 = C(31) TO C(29)
VIBR .0, 0.00100 = C(31) TO C(32)
VIBR .0, 0.00200 = C(32) TO C(30)
VIBR .0, 0.00100 = C(32) TO C(33)
VIBR .0, 0.00200 = C(33) TO C(31)
VIBR .0, 0.00100 = C(33) TO C(34)
VIBR .0, 0.00200 = C(34) TO C(32)
VIBR .0, 0.00100 = C(34) TO C(35)
VIBR .0, 0.00200 = C(35) TO C(33)
VIBR .0, 0.00100 = C(35) TO C(36)
VIBR .0, 0.00200 = C(36) TO C(34)
VIBR .0, 0.00100 = C(36) TO C(37)
VIBR .0, 0.00200 = C(37) TO C(35)
VIBR .0, 0.00100 = C(37) TO C(38)
VIBR .0, 0.00200 = C(38) TO C(36)
VIBR .0, 0.00100 = C(38) TO C(39)
VIBR .0, 0.00200 = C(39) TO C(37)
VIBR .0, 0.00100 = C(40) TO C(41)
VIBR .0, 0.00200 = C(41) TO C(27)
VIBR .0, 0.00200 = C(24) TO C(40)
VIBR .0, 0.00100 = C(43) TO C(44)
VIBR .0, 0.00100 = C(43) TO C(74)
VIBR .0, 0.00200 = C(44) TO C(25)
VIBR .0, 0.00200 = C(74) TO C(25)
VIBR .0, 0.00200 = C(74) TO C(44)
VIBR .0, 0.00100 = C(44) TO C(45)
VIBR .0, 0.00200 = C(20) TO C(43)
VIBR .0, 0.00200 = C(45) TO C(43)
VIBR .0, 0.00200 = C(45) TO C(20)
VIBR .0, 0.00100 = C(45) TO C(46)
VIBR .0, 0.00200 = C(46) TO C(44)
VIBR .0, 0.00100 = C(46) TO C(47)
VIBR .0, 0.00200 = C(18) TO C(45)
VIBR .0, 0.00200 = C(47) TO C(45)
VIBR .0, 0.00200 = C(47) TO C(18)
VIBR .0, 0.00100 = C(47) TO C(48)
VIBR .0, 0.00100 = C(47) TO C(63)
VIBR .0, 0.00200 = C(48) TO C(46)
VIBR .0, 0.00200 = C(63) TO C(46)
VIBR .0, 0.00200 = C(63) TO C(48)
VIBR .0, 0.00100 = C(48) TO C(49)
VIBR .0, 0.00200 = C(14) TO C(47)
VIBR .0, 0.00200 = C(49) TO C(47)
VIBR .0, 0.00200 = C(49) TO C(14)
VIBR .0, 0.00100 = C(49) TO C(50)
VIBR .0, 0.00200 = C(50) TO C(48)
VIBR .0, 0.00100 = C(50) TO C(51)
VIBR .0, 0.00200 = C(49) TO C(12)
VIBR .0, 0.00200 = C(51) TO C(12)
VIBR .0, 0.00200 = C(51) TO C(49)
VIBR .0, 0.00100 = C(51) TO C(52)
VIBR .0, 0.00200 = C(50) TO C(6)
VIBR .0, 0.00200 = C(52) TO C(6)
VIBR .0, 0.00200 = C(52) TO C(50)
VIBR .0, 0.00100 = C(52) TO C(53)
VIBR .0, 0.00200 = C(53) TO C(51)
VIBR .0, 0.00100 = C(53) TO C(54)
VIBR .0, 0.00200 = C(54) TO C(52)
VIBR .0, 0.00100 = C(54) TO C(55)
VIBR .0, 0.00200 = C(55) TO C(53)
VIBR .0, 0.00100 = C(55) TO C(56)
VIBR .0, 0.00200 = C(56) TO C(54)
VIBR .0, 0.00100 = C(56) TO C(57)
VIBR .0, 0.00200 = C(57) TO C(55)
VIBR .0, 0.00100 = C(57) TO C(58)
VIBR .0, 0.00200 = C(58) TO C(56)
VIBR .0, 0.00100 = C(58) TO C(59)
VIBR .0, 0.00200 = C(59) TO C(57)
VIBR .0, 0.00100 = C(59) TO C(60)
VIBR .0, 0.00200 = C(60) TO C(58)
VIBR .0, 0.00100 = C(60) TO C(61)
VIBR .0, 0.00200 = C(61) TO C(59)
VIBR .0, 0.00100 = C(61) TO C(62)
VIBR .0, 0.00200 = C(62) TO C(60)
VIBR .0, 0.00100 = C(63) TO C(64)
VIBR .0, 0.00200 = C(64) TO C(47)
VIBR .0, 0.00100 = C(64) TO C(65)
VIBR .0, 0.00200 = C(65) TO C(63)
VIBR .0, 0.00100 = C(65) TO C(66)
VIBR .0, 0.00200 = C(66) TO C(64)
VIBR .0, 0.00100 = C(66) TO C(67)
VIBR .0, 0.00200 = C(67) TO C(65)
VIBR .0, 0.00100 = C(67) TO C(68)
VIBR .0, 0.00200 = C(68) TO C(66)
VIBR .0, 0.00100 = C(68) TO C(69)
VIBR .0, 0.00200 = C(69) TO C(67)
VIBR .0, 0.00100 = C(69) TO C(70)
VIBR .0, 0.00200 = C(70) TO C(68)
VIBR .0, 0.00100 = C(70) TO C(71)
VIBR .0, 0.00200 = C(71) TO C(69)
VIBR .0, 0.00100 = C(71) TO C(72)
VIBR .0, 0.00200 = C(72) TO C(70)
VIBR .0, 0.00100 = C(72) TO C(73)
VIBR .0, 0.00200 = C(73) TO C(71)
VIBR .0, 0.00100 = C(74) TO C(75)
VIBR .0, 0.00200 = C(75) TO C(43)
VIBR .0, 0.00100 = C(75) TO C(76)
VIBR .0, 0.00200 = C(76) TO C(74)
VIBR .0, 0.00100 = C(76) TO C(77)
VIBR .0, 0.00200 = C(77) TO C(75)
VIBR .0, 0.00100 = C(77) TO C(78)
VIBR .0, 0.00200 = C(78) TO C(76)
VIBR .0, 0.00100 = C(78) TO C(79)
VIBR .0, 0.00200 = C(79) TO C(77)
VIBR .0, 0.00100 = C(79) TO C(80)
VIBR .0, 0.00200 = C(80) TO C(78)
VIBR .0, 0.00100 = C(80) TO C(81)
VIBR .0, 0.00200 = C(81) TO C(79)
VIBR .0, 0.00100 = C(81) TO C(82)
VIBR .0, 0.00200 = C(82) TO C(80)
VIBR .0, 0.00100 = C(82) TO C(83)
VIBR .0, 0.00200 = C(83) TO C(81)
VIBR .0, 0.00100 = C(83) TO C(84)
VIBR .0, 0.00200 = C(84) TO C(82)
VIBR .0, 0.00100 = C(85) TO C(86)
VIBR .0, 0.00100 = C(85) TO C(90)
VIBR .0, 0.00200 = C(90) TO C(86)
VIBR .0, 0.00100 = C(86) TO C(87)
VIBR .0, 0.00200 = C(87) TO C(85)
VIBR .0, 0.00100 = C(87) TO C(88)
VIBR .0, 0.00200 = C(88) TO C(86)
VIBR .0, 0.00100 = C(88) TO C(89)
VIBR .0, 0.00200 = C(89) TO C(87)
VIBR .0, 0.00100 = C(89) TO C(90)
VIBR .0, 0.00200 = C(90) TO C(88)
VIBR .0, 0.00200 = C(85) TO C(89)
VIBR .0, 0.00100 = C(93) TO C(94)
VIBR .0, 0.00100 = C(93) TO C(98)
VIBR .0, 0.00200 = C(98) TO C(94)
VIBR .0, 0.00100 = C(94) TO C(95)
VIBR .0, 0.00200 = C(95) TO C(93)
VIBR .0, 0.00100 = C(95) TO C(96)
VIBR .0, 0.00200 = C(96) TO C(94)
VIBR .0, 0.00100 = C(96) TO C(97)
VIBR .0, 0.00200 = C(97) TO C(95)
VIBR .0, 0.00100 = C(97) TO C(98)
VIBR .0, 0.00200 = C(98) TO C(96)
VIBR .0, 0.00200 = C(97) TO C(93)
VIBR .0, 0.00100 = C(100) TO C(101)
VIBR .0, 0.00100 = C(100) TO C(105)
VIBR .0, 0.00200 = C(105) TO C(101)
VIBR .0, 0.00100 = C(101) TO C(102)
VIBR .0, 0.00200 = C(102) TO C(100)
VIBR .0, 0.00100 = C(102) TO C(103)
VIBR .0, 0.00200 = C(103) TO C(101)
VIBR .0, 0.00100 = C(103) TO C(104)
VIBR .0, 0.00200 = C(104) TO C(102)
VIBR .0, 0.00100 = C(104) TO C(105)
VIBR .0, 0.00200 = C(105) TO C(103)
VIBR .0, 0.00200 = C(100) TO C(104)
VIBR .0, 0.00100 = C(106) TO C(107)
VIBR .0, 0.00100 = C(106) TO C(111)
VIBR .0, 0.00200 = C(111) TO C(107)
VIBR .0, 0.00100 = C(107) TO C(108)
VIBR .0, 0.00200 = C(108) TO C(106)
VIBR .0, 0.00100 = C(108) TO C(109)
VIBR .0, 0.00200 = C(109) TO C(107)
VIBR .0, 0.00100 = C(109) TO C(110)
VIBR .0, 0.00200 = C(110) TO C(108)
VIBR .0, 0.00100 = C(110) TO C(111)
VIBR .0, 0.00200 = C(111) TO C(109)
VIBR .0, 0.00200 = C(110) TO C(106)
REM DELU END (DO NOT REMOVE THIS LINE)
REM THERMSIM START (DO NOT REMOVE THIS LINE)
U(IJ) .0, 0.01000 = C(3) TO C(4)
U(IJ) .0, 0.01000 = C(3) TO C(8)
U(IJ) .0, 0.01000 = C(4) TO C(5)
U(IJ) .0, 0.01000 = C(4) TO C(28)
U(IJ) .0, 0.01000 = C(5) TO C(6)
U(IJ) .0, 0.01000 = C(6) TO C(7)
U(IJ) .0, 0.01000 = C(6) TO C(51)
U(IJ) .0, 0.01000 = C(7) TO C(8)
U(IJ) .0, 0.01000 = C(12) TO C(13)
U(IJ) .0, 0.01000 = C(12) TO C(50)
U(IJ) .0, 0.01000 = C(13) TO C(14)
U(IJ) .0, 0.01000 = C(14) TO C(48)
U(IJ) .0, 0.01000 = C(18) TO C(19)
U(IJ) .0, 0.01000 = C(18) TO C(46)
U(IJ) .0, 0.01000 = C(19) TO C(20)
U(IJ) .0, 0.01000 = C(20) TO C(44)
U(IJ) .0, 0.01000 = C(24) TO C(25)
U(IJ) .0, 0.01000 = C(24) TO C(41)
U(IJ) .0, 0.01000 = C(25) TO C(26)
U(IJ) .0, 0.01000 = C(25) TO C(43)
U(IJ) .0, 0.01000 = C(26) TO C(27)
U(IJ) .0, 0.01000 = C(27) TO C(28)
U(IJ) .0, 0.01000 = C(27) TO C(40)
U(IJ) .0, 0.01000 = C(28) TO C(29)
U(IJ) .0, 0.01000 = C(29) TO C(30)
U(IJ) .0, 0.01000 = C(30) TO C(31)
U(IJ) .0, 0.01000 = C(31) TO C(32)
U(IJ) .0, 0.01000 = C(32) TO C(33)
U(IJ) .0, 0.01000 = C(33) TO C(34)
U(IJ) .0, 0.01000 = C(34) TO C(35)
U(IJ) .0, 0.01000 = C(35) TO C(36)
U(IJ) .0, 0.01000 = C(36) TO C(37)
U(IJ) .0, 0.01000 = C(37) TO C(38)
U(IJ) .0, 0.02000 = C(38) TO C(39)
U(IJ) .0, 0.01000 = C(40) TO C(41)
U(IJ) .0, 0.01000 = C(43) TO C(44)
U(IJ) .0, 0.01000 = C(43) TO C(74)
U(IJ) .0, 0.01000 = C(44) TO C(45)
U(IJ) .0, 0.01000 = C(45) TO C(46)
U(IJ) .0, 0.01000 = C(46) TO C(47)
U(IJ) .0, 0.01000 = C(47) TO C(48)
U(IJ) .0, 0.01000 = C(47) TO C(63)
U(IJ) .0, 0.01000 = C(48) TO C(49)
U(IJ) .0, 0.01000 = C(49) TO C(50)
U(IJ) .0, 0.01000 = C(50) TO C(51)
U(IJ) .0, 0.01000 = C(51) TO C(52)
U(IJ) .0, 0.01000 = C(52) TO C(53)
U(IJ) .0, 0.01000 = C(53) TO C(54)
U(IJ) .0, 0.01000 = C(54) TO C(55)
U(IJ) .0, 0.01000 = C(55) TO C(56)
U(IJ) .0, 0.01000 = C(56) TO C(57)
U(IJ) .0, 0.01000 = C(57) TO C(58)
U(IJ) .0, 0.01000 = C(58) TO C(59)
U(IJ) .0, 0.01000 = C(59) TO C(60)
U(IJ) .0, 0.01000 = C(60) TO C(61)
U(IJ) .0, 0.02000 = C(61) TO C(62)
U(IJ) .0, 0.01000 = C(63) TO C(64)
U(IJ) .0, 0.01000 = C(64) TO C(65)
U(IJ) .0, 0.01000 = C(65) TO C(66)
U(IJ) .0, 0.01000 = C(66) TO C(67)
U(IJ) .0, 0.01000 = C(67) TO C(68)
U(IJ) .0, 0.01000 = C(68) TO C(69)
U(IJ) .0, 0.01000 = C(69) TO C(70)
U(IJ) .0, 0.01000 = C(70) TO C(71)
U(IJ) .0, 0.01000 = C(71) TO C(72)
U(IJ) .0, 0.02000 = C(72) TO C(73)
U(IJ) .0, 0.01000 = C(74) TO C(75)
U(IJ) .0, 0.01000 = C(75) TO C(76)
U(IJ) .0, 0.01000 = C(76) TO C(77)
U(IJ) .0, 0.01000 = C(77) TO C(78)
U(IJ) .0, 0.01000 = C(78) TO C(79)
U(IJ) .0, 0.01000 = C(79) TO C(80)
U(IJ) .0, 0.01000 = C(80) TO C(81)
U(IJ) .0, 0.01000 = C(81) TO C(82)
U(IJ) .0, 0.01000 = C(82) TO C(83)
U(IJ) .0, 0.02000 = C(83) TO C(84)
U(IJ) .0, 0.01000 = C(85) TO C(86)
U(IJ) .0, 0.01000 = C(85) TO C(90)
U(IJ) .0, 0.01000 = C(86) TO C(87)
U(IJ) .0, 0.01000 = C(87) TO C(88)
U(IJ) .0, 0.01000 = C(88) TO C(89)
U(IJ) .0, 0.01000 = C(89) TO C(90)
U(IJ) .0, 0.01000 = C(93) TO C(94)
U(IJ) .0, 0.01000 = C(93) TO C(98)
U(IJ) .0, 0.01000 = C(94) TO C(95)
U(IJ) .0, 0.01000 = C(95) TO C(96)
U(IJ) .0, 0.01000 = C(96) TO C(97)
U(IJ) .0, 0.01000 = C(97) TO C(98)
U(IJ) .0, 0.01000 = C(100) TO C(101)
U(IJ) .0, 0.01000 = C(100) TO C(105)
U(IJ) .0, 0.01000 = C(101) TO C(102)
U(IJ) .0, 0.01000 = C(102) TO C(103)
U(IJ) .0, 0.01000 = C(103) TO C(104)
U(IJ) .0, 0.01000 = C(104) TO C(105)
U(IJ) .0, 0.01000 = C(106) TO C(107)
U(IJ) .0, 0.01000 = C(106) TO C(111)
U(IJ) .0, 0.01000 = C(107) TO C(108)
U(IJ) .0, 0.01000 = C(108) TO C(109)
U(IJ) .0, 0.01000 = C(109) TO C(110)
U(IJ) .0, 0.01000 = C(110) TO C(111)
REM THERMSIM END (DO NOT REMOVE THIS LINE)
REM SHIFTLIMIT START (DO NOT REMOVE THIS LINE)
LIMIT 0.01000000 U[ISO]
LIMIT 0.01000000 X
LIMIT 0.01000000 Y
LIMIT 0.01000000 Z
LIMIT 0.01000000 U[11]
LIMIT 0.01000000 U[22]
LIMIT 0.01000000 U[33]
LIMIT 0.01000000 U[12]
LIMIT 0.01000000 U[13]
LIMIT 0.01000000 U[23]
LIMIT 0.01000000 OCC
REM SHIFTLIMIT END (DO NOT REMOVE THIS LINE)
DISTANCE 3.00000 , 0.020000 = C(70) TO C(73)
DISTANCE 3.300000 , 0.020000 = C(33) TO C(37)
DISTANCE 3.70000 , 0.020000 = C(34) TO C(71,-2,1,0,1)
DISTANCE 3.70000 , 0.020000 = C(66) TO C(84,-2,1,1,1)
DISTANCE 3.80000 , 0.020000 = C(32) TO C(61,-1,1,2,1)
END
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
P1 P 0.66112(13) 0.77988(6) 0.15386(11) 0.0628 1.0000 Uani . . . . . .
O2 O 0.7332(3) 0.74890(14) 0.1363(3) 0.0573 1.0000 Uani . . . . . .
C3 C 0.7841(5) 0.75152(18) 0.0813(4) 0.0512 1.0000 Uani . U . . . .
C4 C 0.7388(4) 0.74373(17) 0.0075(4) 0.0482 1.0000 Uani . U . . . .
C5 C 0.7933(4) 0.74697(17) -0.0438(4) 0.0494 1.0000 Uani . U . . . .
C6 C 0.8915(4) 0.75639(18) -0.0215(4) 0.0512 1.0000 Uani . U . . . .
C7 C 0.9340(5) 0.76182(19) 0.0548(4) 0.0552 1.0000 Uani . U . . . .
C8 C 0.8811(5) 0.75981(19) 0.1078(4) 0.0548 1.0000 Uani . U . . . .
O9 O 1.0338(3) 0.76960(14) 0.0824(3) 0.0598 1.0000 Uani . . . . . .
P10 P 1.06951(12) 0.81370(6) 0.08488(11) 0.0609 1.0000 Uani . . . . . .
O11 O 1.0868(3) 0.81945(14) 0.0040(3) 0.0591 1.0000 Uani . . . . . .
C12 C 1.0104(4) 0.8321(2) -0.0578(4) 0.0549 1.0000 Uani . U . . . .
C13 C 1.0061(4) 0.8702(2) -0.0754(4) 0.0550 1.0000 Uani . U . . . .
C14 C 0.9349(4) 0.88292(19) -0.1371(4) 0.0531 1.0000 Uani . U . . . .
O15 O 0.9338(3) 0.92234(13) -0.1550(3) 0.0568 1.0000 Uani . . . . . .
P16 P 0.86216(11) 0.95204(5) -0.13164(11) 0.0545 1.0000 Uani . . . . . .
O17 O 0.7633(3) 0.94957(12) -0.1981(3) 0.0566 1.0000 Uani . . . . . .
C18 C 0.6930(4) 0.92221(19) -0.1976(4) 0.0583 1.0000 Uani . U . . . .
C19 C 0.6127(5) 0.9336(2) -0.1781(5) 0.0661 1.0000 Uani . U . . . .
C20 C 0.5387(5) 0.9072(2) -0.1795(5) 0.0649 1.0000 Uani . U . . . .
O21 O 0.4566(3) 0.92018(14) -0.1635(4) 0.0765 1.0000 Uani . . . . . .
P22 P 0.44488(13) 0.91441(6) -0.07986(17) 0.0795 1.0000 Uani . . . . . .
O23 O 0.4013(3) 0.87174(13) -0.0815(3) 0.0706 1.0000 Uani . . . . . .
C24 C 0.4602(4) 0.83877(19) -0.0672(5) 0.0595 1.0000 Uani . U . . . .
C25 C 0.4884(4) 0.82141(19) -0.1243(4) 0.0557 1.0000 Uani . U . . . .
C26 C 0.5421(4) 0.78729(17) -0.1080(4) 0.0506 1.0000 Uani . U . . . .
C27 C 0.5688(4) 0.77076(18) -0.0369(4) 0.0492 1.0000 Uani . U . . . .
C28 C 0.6285(4) 0.73402(17) -0.0170(4) 0.0511 1.0000 Uani D U . . . .
C29 C 0.6030(5) 0.70294(17) -0.0783(4) 0.0622 1.0000 Uani D U . . . .
C30 C 0.6488(8) 0.6638(2) -0.0511(6) 0.1024 1.0000 Uani D U . . . .
C31 C 0.6127(10) 0.6336(3) -0.1145(6) 0.1654 1.0000 Uani D U . . . .
C32 C 0.5514(12) 0.6033(4) -0.0886(6) 0.2296 1.0000 Uani D U . . . .
C33 C 0.4873(9) 0.5806(4) -0.1580(8) 0.2632 1.0000 Uani D U . . . .
C34 C 0.5485(10) 0.5683(5) -0.2102(9) 0.2858 1.0000 Uani D U . . . .
C35 C 0.5066(16) 0.5298(3) -0.2490(9) 0.3039 1.0000 Uani D U . . . .
C36 C 0.4630(14) 0.5372(5) -0.3330(9) 0.3103 1.0000 Uani D U . . . .
C37 C 0.4136(13) 0.5769(4) -0.3438(9) 0.3142 1.0000 Uani D U . . . .
C38 C 0.3038(12) 0.5713(5) -0.3771(13) 0.3086 1.0000 Uani D U . . . .
C39 C 0.2640(13) 0.6056(6) -0.4312(11) 0.2823 1.0000 Uani D U . . . .
C40 C 0.5399(4) 0.78987(18) 0.0179(4) 0.0511 1.0000 Uani . U . . . .
C41 C 0.4838(4) 0.8236(2) 0.0032(4) 0.0578 1.0000 Uani . U . . . .
O42 O 0.5602(3) 0.77527(14) 0.0910(2) 0.0543 1.0000 Uani . . . . . .
C43 C 0.4643(5) 0.8405(2) -0.2015(4) 0.0662 1.0000 Uani D U . . . .
C44 C 0.5443(5) 0.8692(2) -0.2031(4) 0.0614 1.0000 Uani . U . . . .
C45 C 0.6278(4) 0.85858(19) -0.2245(4) 0.0566 1.0000 Uani . U . . . .
C46 C 0.7020(5) 0.88425(19) -0.2236(4) 0.0570 1.0000 Uani . U . . . .
C47 C 0.7896(5) 0.87356(19) -0.2479(4) 0.0571 1.0000 Uani D U . . . .
C48 C 0.8680(4) 0.85741(19) -0.1821(4) 0.0514 1.0000 Uani . U . . . .
C49 C 0.8769(5) 0.81880(19) -0.1605(4) 0.0518 1.0000 Uani . U . . . .
C50 C 0.9452(4) 0.80473(19) -0.0999(4) 0.0520 1.0000 Uani . U . . . .
C51 C 0.9511(5) 0.76217(19) -0.0767(4) 0.0557 1.0000 Uani . U . . . .
C52 C 0.9243(6) 0.7346(2) -0.1429(5) 0.0733 1.0000 Uani . U . . . .
C53 C 0.9431(7) 0.6926(3) -0.1204(7) 0.0985 1.0000 Uani D U . . . .
C54 C 1.0321(9) 0.6747(3) -0.1350(9) 0.1330 1.0000 Uani D U . . . .
C55 C 1.0415(10) 0.6317(3) -0.1101(10) 0.1536 1.0000 Uani D U . . . .
C56 C 1.1416(10) 0.6181(4) -0.1167(10) 0.1707 1.0000 Uani D U . . . .
C57 C 1.1687(12) 0.5772(4) -0.0849(11) 0.1873 1.0000 Uani D U . . . .
C58 C 1.2582(12) 0.5596(4) -0.1040(11) 0.2001 1.0000 Uani D U . . . .
C59 C 1.2763(12) 0.5167(4) -0.0788(11) 0.2001 1.0000 Uani D U . . . .
C60 C 1.3635(12) 0.5011(4) -0.1030(11) 0.2023 1.0000 Uani D U . . . .
C61 C 1.3749(11) 0.4576(4) -0.0870(9) 0.2015 1.0000 Uani D U . . . .
C62 C 1.4702(11) 0.4401(5) -0.0965(11) 0.2006 1.0000 Uani D U . . . .
C63 C 0.7671(7) 0.8475(2) -0.3182(4) 0.0781 1.0000 Uani D U . . . .
C64 C 0.8505(9) 0.8457(3) -0.3532(6) 0.1086 1.0000 Uani D U . . . .
C65 C 0.8656(11) 0.8870(3) -0.3834(8) 0.1586 1.0000 Uani D U . . . .
C66 C 0.9252(11) 0.8843(3) -0.4405(8) 0.2053 1.0000 Uani D U . . . .
C67 C 0.9470(10) 0.9262(4) -0.4635(7) 0.2378 1.0000 Uani D U . . . .
C68 C 0.8709(13) 0.9381(5) -0.5375(10) 0.2811 1.0000 Uani D U . . . .
C69 C 0.9044(14) 0.9770(5) -0.5646(11) 0.3083 1.0000 Uani D U . . . .
C70 C 0.8465(16) 0.9846(5) -0.6464(9) 0.3453 1.0000 Uani D U . . . .
C71 C 0.7468(12) 1.0006(6) -0.6467(12) 0.3687 1.0000 Uani D U . . . .
C72 C 0.7259(15) 1.0368(7) -0.6960(11) 0.3793 1.0000 Uani D U . . . .
C73 C 0.798(2) 1.0687(5) -0.6588(17) 0.4173 1.0000 Uani D U . . . .
C74 C 0.4440(6) 0.8120(2) -0.2674(4) 0.0779 1.0000 Uani D U . . . .
C75 C 0.4077(8) 0.8334(3) -0.3406(5) 0.1027 1.0000 Uani D U . . . .
C76 C 0.3898(9) 0.8058(3) -0.4085(5) 0.1230 1.0000 Uani D U . . . .
C77 C 0.3487(11) 0.8282(4) -0.4825(5) 0.1439 1.0000 Uani D U . . . .
C78 C 0.3447(10) 0.7998(4) -0.5475(6) 0.1393 1.0000 Uani D U . . . .
C79 C 0.2800(10) 0.7636(4) -0.5527(7) 0.1396 1.0000 Uani D U . . . .
C80 C 0.2587(10) 0.7448(4) -0.6307(7) 0.1384 1.0000 Uani D U . . . .
C81 C 0.1996(10) 0.7072(4) -0.6400(9) 0.1560 1.0000 Uani D U . . . .
C82 C 0.1812(12) 0.6803(4) -0.7095(8) 0.1699 1.0000 Uani D U . . . .
C83 C 0.1351(13) 0.7069(5) -0.7749(8) 0.1860 1.0000 Uani D U . . . .
C84 C 0.1239(12) 0.6819(5) -0.8470(10) 0.2178 1.0000 Uani D U . . . .
C85 C 0.3414(6) 0.9429(2) -0.0803(7) 0.0962 1.0000 Uani . U . . . .
C86 C 0.3500(7) 0.9764(2) -0.0432(7) 0.1005 1.0000 Uani . U . . . .
C87 C 0.2671(7) 0.9992(3) -0.0446(8) 0.1079 1.0000 Uani . U . . . .
C88 C 0.1804(7) 0.9866(3) -0.0878(8) 0.1102 1.0000 Uani . U . . . .
C89 C 0.1691(6) 0.9538(3) -0.1277(8) 0.1096 1.0000 Uani . U . . . .
C90 C 0.2487(6) 0.9313(3) -0.1252(8) 0.1059 1.0000 Uani . U . . . .
S91 S 0.5568(2) 0.92338(9) -0.0033(2) 0.1252 1.0000 Uani . . . . . .
O92 O 0.8508(3) 0.94575(13) -0.0552(3) 0.0595 1.0000 Uani . . . . . .
C93 C 0.9100(5) 0.9970(2) -0.1515(5) 0.0649 1.0000 Uani . U . . . .
C94 C 0.9326(5) 1.0251(2) -0.0967(5) 0.0712 1.0000 Uani . U . . . .
C95 C 0.9685(6) 1.0608(2) -0.1094(6) 0.0821 1.0000 Uani . U . . . .
C96 C 0.9840(7) 1.0676(3) -0.1783(6) 0.0897 1.0000 Uani . U . . . .
C97 C 0.9669(8) 1.0391(3) -0.2328(6) 0.0968 1.0000 Uani . U . . . .
C98 C 0.9255(7) 1.0040(3) -0.2204(5) 0.0867 1.0000 Uani . U . . . .
O99 O 0.9931(3) 0.84415(10) 0.1106(3) 0.0506 1.0000 Uani . . . . . .
C100 C 1.1900(5) 0.8114(3) 0.1434(5) 0.0761 1.0000 Uani . U . . . .
C101 C 1.2592(6) 0.7896(3) 0.1252(6) 0.0852 1.0000 Uani . U . . . .
C102 C 1.3560(6) 0.7897(3) 0.1705(6) 0.0912 1.0000 Uani . U . . . .
C103 C 1.3787(7) 0.8112(4) 0.2330(6) 0.1057 1.0000 Uani . U . . . .
C104 C 1.3089(7) 0.8338(4) 0.2525(6) 0.1087 1.0000 Uani . U . . . .
C105 C 1.2133(7) 0.8334(4) 0.2064(6) 0.0971 1.0000 Uani . U . . . .
C106 C 0.7083(5) 0.8270(3) 0.1462(6) 0.0844 1.0000 Uani . U . . . .
C107 C 0.7320(6) 0.8397(2) 0.0806(7) 0.0880 1.0000 Uani . U . . . .
C108 C 0.7656(7) 0.8774(3) 0.0788(8) 0.1098 1.0000 Uani . U . . . .
C109 C 0.7729(9) 0.9007(4) 0.1401(9) 0.1337 1.0000 Uani . U . . . .
C110 C 0.7550(10) 0.8909(4) 0.2014(10) 0.1393 1.0000 Uani . U . . . .
C111 C 0.7191(8) 0.8522(3) 0.2039(8) 0.1177 1.0000 Uani . U . . . .
S112 S 0.64099(17) 0.76653(11) 0.24829(13) 0.1068 1.0000 Uani . . . . . .
H51 H 0.7637 0.7429 -0.0935 0.0609 1.0000 Uiso R . . . . .
H81 H 0.9096 0.7639 0.1581 0.0682 1.0000 Uiso R . . . . .
H131 H 1.0498 0.8872 -0.0480 0.0685 1.0000 Uiso R . . . . .
H191 H 0.6081 0.9590 -0.1637 0.0830 1.0000 Uiso R . . . . .
H261 H 0.5612 0.7750 -0.1457 0.0621 1.0000 Uiso R . . . . .
H281 H 0.6130 0.7236 0.0264 0.0642 1.0000 Uiso R . . . . .
H291 H 0.6240 0.7111 -0.1204 0.0777 1.0000 Uiso R . . . . .
H292 H 0.5343 0.7001 -0.0930 0.0780 1.0000 Uiso R . . . . .
H301 H 0.7180 0.6658 -0.0367 0.1280 1.0000 Uiso R . . . . .
H302 H 0.6284 0.6559 -0.0081 0.1281 1.0000 Uiso R . . . . .
H311 H 0.5838 0.6461 -0.1617 0.2052 1.0000 Uiso R . . . . .
H312 H 0.6665 0.6173 -0.1170 0.2051 1.0000 Uiso R . . . . .
H321 H 0.5055 0.6191 -0.0721 0.2810 1.0000 Uiso R . . . . .
H322 H 0.5843 0.5853 -0.0491 0.2812 1.0000 Uiso R . . . . .
H331 H 0.4422 0.5974 -0.1930 0.3252 1.0000 Uiso R . . . . .
H332 H 0.4528 0.5591 -0.1436 0.3251 1.0000 Uiso R . . . . .
H361 H 0.5092 0.5471 -0.3570 0.3870 1.0000 Uiso R . . . . .
H362 H 0.4281 0.5158 -0.3613 0.3871 1.0000 Uiso R . . . . .
H371 H 0.4422 0.6016 -0.3493 0.3991 1.0000 Uiso R . . . . .
H372 H 0.3990 0.5753 -0.2962 0.3991 1.0000 Uiso R . . . . .
H381 H 0.2521 0.5664 -0.3553 0.3831 1.0000 Uiso R . . . . .
H382 H 0.3107 0.5498 -0.4081 0.3830 1.0000 Uiso R . . . . .
H411 H 0.4640 0.8357 0.0405 0.0728 1.0000 Uiso R . . . . .
H431 H 0.4062 0.8560 -0.2070 0.0821 1.0000 Uiso R . . . . .
H451 H 0.6338 0.8332 -0.2385 0.0697 1.0000 Uiso R . . . . .
H471 H 0.8152 0.8973 -0.2623 0.0711 1.0000 Uiso R . . . . .
H491 H 0.8329 0.8017 -0.1890 0.0632 1.0000 Uiso R . . . . .
H511 H 1.0176 0.7571 -0.0503 0.0702 1.0000 Uiso R . . . . .
H521 H 0.9639 0.7409 -0.1750 0.0907 1.0000 Uiso R . . . . .
H522 H 0.8573 0.7379 -0.1699 0.0907 1.0000 Uiso R . . . . .
H531 H 0.9493 0.6906 -0.0684 0.1192 1.0000 Uiso R . . . . .
H532 H 0.8889 0.6774 -0.1472 0.1194 1.0000 Uiso R . . . . .
H541 H 1.0890 0.6889 -0.1080 0.1622 1.0000 Uiso R . . . . .
H542 H 1.0244 0.6754 -0.1887 0.1621 1.0000 Uiso R . . . . .
H551 H 1.0401 0.6296 -0.0586 0.1850 1.0000 Uiso R . . . . .
H552 H 0.9893 0.6162 -0.1417 0.1849 1.0000 Uiso R . . . . .
H561 H 1.1904 0.6363 -0.0899 0.2071 1.0000 Uiso R . . . . .
H562 H 1.1391 0.6183 -0.1693 0.2071 1.0000 Uiso R . . . . .
H571 H 1.1856 0.5791 -0.0305 0.2272 1.0000 Uiso R . . . . .
H572 H 1.1124 0.5607 -0.1024 0.2269 1.0000 Uiso R . . . . .
H581 H 1.3159 0.5746 -0.0791 0.2391 1.0000 Uiso R . . . . .
H582 H 1.2473 0.5610 -0.1581 0.2390 1.0000 Uiso R . . . . .
H591 H 1.2901 0.5152 -0.0248 0.2391 1.0000 Uiso R . . . . .
H592 H 1.2204 0.5010 -0.1019 0.2391 1.0000 Uiso R . . . . .
H601 H 1.4211 0.5148 -0.0754 0.2431 1.0000 Uiso R . . . . .
H602 H 1.3536 0.5049 -0.1560 0.2431 1.0000 Uiso R . . . . .
H611 H 1.3756 0.4546 -0.0355 0.2431 1.0000 Uiso R . . . . .
H612 H 1.3195 0.4443 -0.1186 0.2430 1.0000 Uiso R . . . . .
H621 H 1.4867 0.4173 -0.0643 0.3090 1.0000 Uiso R . . . . .
H622 H 1.5227 0.4590 -0.0825 0.3091 1.0000 Uiso R . . . . .
H623 H 1.4590 0.4326 -0.1486 0.3090 1.0000 Uiso R . . . . .
H631 H 0.7122 0.8581 -0.3557 0.0950 1.0000 Uiso R . . . . .
H632 H 0.7520 0.8219 -0.3047 0.0950 1.0000 Uiso R . . . . .
H641 H 0.9070 0.8376 -0.3157 0.1343 1.0000 Uiso R . . . . .
H642 H 0.8358 0.8274 -0.3942 0.1337 1.0000 Uiso R . . . . .
H651 H 0.9025 0.9024 -0.3418 0.1930 1.0000 Uiso R . . . . .
H652 H 0.8031 0.8990 -0.4063 0.1929 1.0000 Uiso R . . . . .
H661 H 0.9869 0.8717 -0.4174 0.2460 1.0000 Uiso R . . . . .
H662 H 0.8887 0.8692 -0.4831 0.2462 1.0000 Uiso R . . . . .
H671 H 1.0101 0.9273 -0.4728 0.2830 1.0000 Uiso R . . . . .
H672 H 0.9448 0.9445 -0.4243 0.2830 1.0000 Uiso R . . . . .
H681 H 0.8091 0.9406 -0.5271 0.3340 1.0000 Uiso R . . . . .
H682 H 0.8670 0.9183 -0.5750 0.3341 1.0000 Uiso R . . . . .
H691 H 0.8927 0.9980 -0.5340 0.3671 1.0000 Uiso R . . . . .
H692 H 0.9720 0.9766 -0.5627 0.3670 1.0000 Uiso R . . . . .
H701 H 0.8797 1.0023 -0.6710 0.4079 1.0000 Uiso R . . . . .
H702 H 0.8361 0.9602 -0.6729 0.4081 1.0000 Uiso R . . . . .
H711 H 0.7372 0.9985 -0.5973 0.4321 1.0000 Uiso R . . . . .
H712 H 0.6957 0.9873 -0.6830 0.4321 1.0000 Uiso R . . . . .
H721 H 0.6842 1.0402 -0.7456 0.4380 1.0000 Uiso R . . . . .
H722 H 0.7030 1.0529 -0.6619 0.4379 1.0000 Uiso R . . . . .
H741 H 0.5019 0.7979 -0.2657 0.0940 1.0000 Uiso R . . . . .
H742 H 0.3954 0.7942 -0.2610 0.0941 1.0000 Uiso R . . . . .
H751 H 0.4557 0.8521 -0.3438 0.1280 1.0000 Uiso R . . . . .
H752 H 0.3478 0.8468 -0.3423 0.1277 1.0000 Uiso R . . . . .
H761 H 0.4516 0.7945 -0.4088 0.1513 1.0000 Uiso R . . . . .
H762 H 0.3451 0.7855 -0.4045 0.1510 1.0000 Uiso R . . . . .
H771 H 0.3908 0.8501 -0.4846 0.1752 1.0000 Uiso R . . . . .
H772 H 0.2843 0.8379 -0.4858 0.1751 1.0000 Uiso R . . . . .
H781 H 0.3251 0.8140 -0.5942 0.1701 1.0000 Uiso R . . . . .
H782 H 0.4092 0.7894 -0.5402 0.1702 1.0000 Uiso R . . . . .
H791 H 0.2190 0.7728 -0.5478 0.1701 1.0000 Uiso R . . . . .
H792 H 0.3083 0.7452 -0.5139 0.1700 1.0000 Uiso R . . . . .
H801 H 0.2254 0.7627 -0.6695 0.1619 1.0000 Uiso R . . . . .
H802 H 0.3203 0.7379 -0.6378 0.1622 1.0000 Uiso R . . . . .
H811 H 0.1361 0.7156 -0.6387 0.1860 1.0000 Uiso R . . . . .
H812 H 0.2288 0.6912 -0.5973 0.1861 1.0000 Uiso R . . . . .
H821 H 0.2427 0.6722 -0.7152 0.1971 1.0000 Uiso R . . . . .
H822 H 0.1423 0.6578 -0.7066 0.1970 1.0000 Uiso R . . . . .
H831 H 0.1728 0.7298 -0.7773 0.2161 1.0000 Uiso R . . . . .
H832 H 0.0742 0.7147 -0.7680 0.2161 1.0000 Uiso R . . . . .
H841 H 0.0746 0.6933 -0.8868 0.3300 1.0000 Uiso R . . . . .
H842 H 0.1830 0.6803 -0.8610 0.3300 1.0000 Uiso R . . . . .
H843 H 0.1040 0.6562 -0.8377 0.3300 1.0000 Uiso R . . . . .
H861 H 0.4104 0.9848 -0.0162 0.1250 1.0000 Uiso R . . . . .
H871 H 0.2731 1.0216 -0.0169 0.1342 1.0000 Uiso R . . . . .
H881 H 0.1256 1.0012 -0.0895 0.1391 1.0000 Uiso R . . . . .
H891 H 0.1091 0.9463 -0.1572 0.1359 1.0000 Uiso R . . . . .
H901 H 0.2420 0.9085 -0.1529 0.1300 1.0000 Uiso R . . . . .
H941 H 0.9223 1.0203 -0.0510 0.0882 1.0000 Uiso R . . . . .
H951 H 0.9838 1.0795 -0.0728 0.1013 1.0000 Uiso R . . . . .
H961 H 1.0049 1.0914 -0.1884 0.1118 1.0000 Uiso R . . . . .
H971 H 0.9802 1.0441 -0.2778 0.1192 1.0000 Uiso R . . . . .
H981 H 0.9107 0.9855 -0.2578 0.1060 1.0000 Uiso R . . . . .
H1011 H 1.2419 0.7741 0.0834 0.1039 1.0000 Uiso R . . . . .
H1021 H 1.4020 0.7753 0.1562 0.1121 1.0000 Uiso R . . . . .
H1031 H 1.4421 0.8117 0.2625 0.1310 1.0000 Uiso R . . . . .
H1041 H 1.3261 0.8481 0.2966 0.1342 1.0000 Uiso R . . . . .
H1051 H 1.1670 0.8488 0.2188 0.1181 1.0000 Uiso R . . . . .
H1111 H 0.7009 0.8446 0.2454 0.1439 1.0000 Uiso R . . . . .
H1071 H 0.7261 0.8233 0.0412 0.1080 1.0000 Uiso R . . . . .
H1081 H 0.7818 0.8862 0.0372 0.1351 1.0000 Uiso R . . . . .
H1091 H 0.7917 0.9261 0.1370 0.1642 1.0000 Uiso R . . . . .
H1101 H 0.7660 0.9080 0.2417 0.1700 1.0000 Uiso R . . . . .
H341 H 0.5644 0.5876 -0.2423 0.3561 1.0000 Uiso R . . . . .
H342 H 0.6065 0.5605 -0.1723 0.3561 1.0000 Uiso R . . . . .
H351 H 0.5558 0.5113 -0.2511 0.3801 1.0000 Uiso R . . . . .
H352 H 0.4596 0.5182 -0.2273 0.3800 1.0000 Uiso R . . . . .
H391 H 0.2006 0.6017 -0.4616 0.3501 1.0000 Uiso R . . . . .
H392 H 0.3058 0.6091 -0.4615 0.3501 1.0000 Uiso R . . . . .
H393 H 0.2658 0.6277 -0.4013 0.3501 1.0000 Uiso R . . . . .
H731 H 0.7883 1.0914 -0.6888 0.4936 1.0000 Uiso R . . . . .
H732 H 0.8604 1.0583 -0.6557 0.4936 1.0000 Uiso R . . . . .
H733 H 0.7940 1.0749 -0.6098 0.4936 1.0000 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.2955 0.4335 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.3331 0.5567 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 . P1 . O42 . 107.1(3) yes
O2 . P1 . C106 . 108.5(3) yes
O42 . P1 . C106 . 108.7(4) yes
O2 . P1 . S112 . 107.3(2) yes
O42 . P1 . S112 . 108.0(2) yes
C106 . P1 . S112 . 116.8(4) yes
P1 . O2 . C3 . 127.1(4) yes
O2 . C3 . C4 . 120.7(6) yes
O2 . C3 . C8 . 115.5(6) yes
C4 . C3 . C8 . 123.7(7) yes
C3 . C4 . C5 . 117.7(6) yes
C3 . C4 . C28 . 119.9(6) yes
C5 . C4 . C28 . 122.3(6) yes
C4 . C5 . C6 . 121.9(6) yes
C4 . C5 . H51 . 119.0 no
C6 . C5 . H51 . 119.1 no
C5 . C6 . C7 . 117.2(6) yes
C5 . C6 . C51 . 122.8(6) yes
C7 . C6 . C51 . 119.9(6) yes
C6 . C7 . C8 . 122.4(6) yes
C6 . C7 . O9 . 120.8(6) yes
C8 . C7 . O9 . 116.7(6) yes
C7 . C8 . C3 . 116.9(7) yes
C7 . C8 . H81 . 121.9 no
C3 . C8 . H81 . 121.2 no
C7 . O9 . P10 . 118.5(4) yes
O9 . P10 . O11 . 102.9(3) yes
O9 . P10 . O99 . 112.0(2) yes
O11 . P10 . O99 . 118.1(2) yes
O9 . P10 . C100 . 103.0(4) yes
O11 . P10 . C100 . 101.7(3) yes
O99 . P10 . C100 . 117.2(4) yes
P10 . O11 . C12 . 120.7(4) yes
O11 . C12 . C13 . 117.9(6) yes
O11 . C12 . C50 . 119.3(6) yes
C13 . C12 . C50 . 122.8(6) yes
C12 . C13 . C14 . 118.9(6) yes
C12 . C13 . H131 . 121.0 no
C14 . C13 . H131 . 120.1 no
C13 . C14 . O15 . 117.6(6) yes
C13 . C14 . C48 . 121.6(6) yes
O15 . C14 . C48 . 120.7(6) yes
C14 . O15 . P16 . 121.9(4) yes
O15 . P16 . O17 . 104.9(3) yes
O15 . P16 . O92 . 114.4(3) yes
O17 . P16 . O92 . 114.7(3) yes
O15 . P16 . C93 . 101.1(3) yes
O17 . P16 . C93 . 101.4(3) yes
O92 . P16 . C93 . 118.4(3) yes
P16 . O17 . C18 . 121.5(4) yes
O17 . C18 . C19 . 118.5(6) yes
O17 . C18 . C46 . 119.8(6) yes
C19 . C18 . C46 . 121.5(6) yes
C18 . C19 . C20 . 120.2(7) yes
C18 . C19 . H191 . 118.9 no
C20 . C19 . H191 . 120.9 no
C19 . C20 . O21 . 118.5(7) yes
C19 . C20 . C44 . 120.9(7) yes
O21 . C20 . C44 . 120.3(6) yes
C20 . O21 . P22 . 119.5(5) yes
O21 . P22 . O23 . 103.8(3) yes
O21 . P22 . C85 . 103.6(4) yes
O23 . P22 . C85 . 101.0(3) yes
O21 . P22 . S91 . 114.6(2) yes
O23 . P22 . S91 . 114.9(2) yes
C85 . P22 . S91 . 117.1(4) yes
P22 . O23 . C24 . 122.4(4) yes
O23 . C24 . C25 . 120.0(7) yes
O23 . C24 . C41 . 118.3(7) yes
C25 . C24 . C41 . 121.6(6) yes
C24 . C25 . C26 . 117.7(7) yes
C24 . C25 . C43 . 119.7(6) yes
C26 . C25 . C43 . 122.6(7) yes
C25 . C26 . C27 . 123.0(7) yes
C25 . C26 . H261 . 119.2 no
C27 . C26 . H261 . 117.8 no
C26 . C27 . C28 . 124.3(6) yes
C26 . C27 . C40 . 116.4(6) yes
C28 . C27 . C40 . 119.3(6) yes
C4 . C28 . C27 . 110.5(5) yes
C4 . C28 . C29 . 112.5(5) yes
C27 . C28 . C29 . 113.8(5) yes
C4 . C28 . H281 . 106.6 no
C27 . C28 . H281 . 105.8 no
C29 . C28 . H281 . 107.2 no
C28 . C29 . C30 . 112.6(6) yes
C28 . C29 . H291 . 109.5 no
C30 . C29 . H291 . 109.2 no
C28 . C29 . H292 . 107.5 no
C30 . C29 . H292 . 108.5 no
H291 . C29 . H292 . 109.5 no
C29 . C30 . C31 . 108.9(8) yes
C29 . C30 . H301 . 110.2 no
C31 . C30 . H301 . 111.4 no
C29 . C30 . H302 . 109.0 no
C31 . C30 . H302 . 108.8 no
H301 . C30 . H302 . 108.6 no
C30 . C31 . C32 . 109.0(4) yes
C30 . C31 . H311 . 110.7 no
C32 . C31 . H311 . 117.0 no
C30 . C31 . H312 . 109.0 no
C32 . C31 . H312 . 98.7 no
H311 . C31 . H312 . 111.6 no
C31 . C32 . C33 . 110.1(4) yes
C31 . C32 . H321 . 102.3 no
C33 . C32 . H321 . 104.2 no
C31 . C32 . H322 . 118.1 no
C33 . C32 . H322 . 110.5 no
H321 . C32 . H322 . 110.5 no
C32 . C33 . C34 . 110.3(5) yes
C32 . C33 . H331 . 112.4 no
C34 . C33 . H331 . 97.8 no
C32 . C33 . H332 . 112.7 no
C34 . C33 . H332 . 112.6 no
H331 . C33 . H332 . 110.2 no
C33 . C34 . C35 . 108.3(5) yes
C33 . C34 . H341 . 118.0 no
C35 . C34 . H341 . 115.8 no
C33 . C34 . H342 . 98.5 no
C35 . C34 . H342 . 104.2 no
H341 . C34 . H342 . 109.8 no
C34 . C35 . C36 . 109.1(5) yes
C34 . C35 . H351 . 113.3 no
C36 . C35 . H351 . 99.7 no
C34 . C35 . H352 . 112.9 no
C36 . C35 . H352 . 111.0 no
H351 . C35 . H352 . 110.2 no
C35 . C36 . C37 . 109.0(5) yes
C35 . C36 . H361 . 113.0 no
C37 . C36 . H361 . 88.5 no
C35 . C36 . H362 . 115.5 no
C37 . C36 . H362 . 117.7 no
H361 . C36 . H362 . 110.2 no
C36 . C37 . C38 . 109.0(5) yes
C36 . C37 . H371 . 127.7 no
C38 . C37 . H371 . 119.1 no
C36 . C37 . H372 . 92.4 no
C38 . C37 . H372 . 84.5 no
H371 . C37 . H372 . 110.7 no
C37 . C38 . C39 . 108.6(5) yes
C37 . C38 . H381 . 133.0 no
C39 . C38 . H381 . 102.7 no
C37 . C38 . H382 . 94.3 no
C39 . C38 . H382 . 106.5 no
H381 . C38 . H382 . 109.5 no
C38 . C39 . H391 . 113.7 no
C38 . C39 . H392 . 107.6 no
H391 . C39 . H392 . 109.5 no
C38 . C39 . H393 . 107.2 no
H391 . C39 . H393 . 109.5 no
H392 . C39 . H393 . 109.2 no
C27 . C40 . C41 . 122.2(7) yes
C27 . C40 . O42 . 121.3(6) yes
C41 . C40 . O42 . 116.4(6) yes
C40 . C41 . C24 . 119.1(7) yes
C40 . C41 . H411 . 120.9 no
C24 . C41 . H411 . 120.0 no
C40 . O42 . P1 . 125.1(4) yes
C25 . C43 . C44 . 108.9(5) yes
C25 . C43 . C74 . 114.3(6) yes
C44 . C43 . C74 . 112.5(7) yes
C25 . C43 . H431 . 107.6 no
C44 . C43 . H431 . 105.7 no
C74 . C43 . H431 . 107.5 no
C43 . C44 . C20 . 119.9(7) yes
C43 . C44 . C45 . 122.7(6) yes
C20 . C44 . C45 . 117.3(6) yes
C44 . C45 . C46 . 122.7(7) yes
C44 . C45 . H451 . 118.4 no
C46 . C45 . H451 . 118.8 no
C18 . C46 . C45 . 117.2(7) yes
C18 . C46 . C47 . 119.7(6) yes
C45 . C46 . C47 . 123.1(6) yes
C46 . C47 . C48 . 110.3(5) yes
C46 . C47 . C63 . 113.7(6) yes
C48 . C47 . C63 . 113.6(6) yes
C46 . C47 . H471 . 106.8 no
C48 . C47 . H471 . 106.3 no
C63 . C47 . H471 . 105.6 no
C47 . C48 . C14 . 118.8(6) yes
C47 . C48 . C49 . 125.0(6) yes
C14 . C48 . C49 . 116.1(6) yes
C48 . C49 . C50 . 124.7(6) yes
C48 . C49 . H491 . 117.3 no
C50 . C49 . H491 . 118.0 no
C12 . C50 . C49 . 115.8(6) yes
C12 . C50 . C51 . 121.0(6) yes
C49 . C50 . C51 . 123.2(6) yes
C50 . C51 . C6 . 108.6(5) yes
C50 . C51 . C52 . 113.4(6) yes
C6 . C51 . C52 . 113.5(6) yes
C50 . C51 . H511 . 106.8 no
C6 . C51 . H511 . 107.3 no
C52 . C51 . H511 . 106.9 no
C51 . C52 . C53 . 113.2(8) yes
C51 . C52 . H521 . 107.3 no
C53 . C52 . H521 . 107.5 no
C51 . C52 . H522 . 109.8 no
C53 . C52 . H522 . 109.6 no
H521 . C52 . H522 . 109.3 no
C52 . C53 . C54 . 116.1(8) yes
C52 . C53 . H531 . 108.1 no
C54 . C53 . H531 . 107.9 no
C52 . C53 . H532 . 108.9 no
C54 . C53 . H532 . 106.8 no
H531 . C53 . H532 . 109.0 no
C53 . C54 . C55 . 110.4(9) yes
C53 . C54 . H541 . 109.4 no
C55 . C54 . H541 . 110.0 no
C53 . C54 . H542 . 108.2 no
C55 . C54 . H542 . 107.8 no
H541 . C54 . H542 . 110.9 no
C54 . C55 . C56 . 105.9(9) yes
C54 . C55 . H551 . 110.2 no
C56 . C55 . H551 . 109.2 no
C54 . C55 . H552 . 111.0 no
C56 . C55 . H552 . 111.2 no
H551 . C55 . H552 . 109.3 no
C55 . C56 . C57 . 113.0(11) yes
C55 . C56 . H561 . 108.6 no
C57 . C56 . H561 . 109.1 no
C55 . C56 . H562 . 107.6 no
C57 . C56 . H562 . 108.9 no
H561 . C56 . H562 . 109.5 no
C56 . C57 . C58 . 114.4(11) yes
C56 . C57 . H571 . 107.4 no
C58 . C57 . H571 . 106.2 no
C56 . C57 . H572 . 108.3 no
C58 . C57 . H572 . 111.0 no
H571 . C57 . H572 . 109.4 no
C57 . C58 . C59 . 112.8(12) yes
C57 . C58 . H581 . 109.1 no
C59 . C58 . H581 . 108.4 no
C57 . C58 . H582 . 108.0 no
C59 . C58 . H582 . 109.0 no
H581 . C58 . H582 . 109.6 no
C58 . C59 . C60 . 109.2(11) yes
C58 . C59 . H591 . 109.5 no
C60 . C59 . H591 . 109.4 no
C58 . C59 . H592 . 110.7 no
C60 . C59 . H592 . 108.4 no
H591 . C59 . H592 . 109.6 no
C59 . C60 . C61 . 109.9(12) yes
C59 . C60 . H601 . 108.6 no
C61 . C60 . H601 . 110.3 no
C59 . C60 . H602 . 110.4 no
C61 . C60 . H602 . 108.0 no
H601 . C60 . H602 . 109.7 no
C60 . C61 . C62 . 114.2(13) yes
C60 . C61 . H611 . 105.6 no
C62 . C61 . H611 . 107.7 no
C60 . C61 . H612 . 108.8 no
C62 . C61 . H612 . 110.6 no
H611 . C61 . H612 . 109.7 no
C61 . C62 . H621 . 108.5 no
C61 . C62 . H622 . 110.6 no
H621 . C62 . H622 . 109.8 no
C61 . C62 . H623 . 108.0 no
H621 . C62 . H623 . 109.7 no
H622 . C62 . H623 . 110.3 no
C47 . C63 . C64 . 112.3(7) yes
C47 . C63 . H631 . 109.1 no
C64 . C63 . H631 . 107.0 no
C47 . C63 . H632 . 109.1 no
C64 . C63 . H632 . 109.5 no
H631 . C63 . H632 . 109.8 no
C63 . C64 . C65 . 108.5(8) yes
C63 . C64 . H641 . 108.3 no
C65 . C64 . H641 . 110.8 no
C63 . C64 . H642 . 109.7 no
C65 . C64 . H642 . 109.8 no
H641 . C64 . H642 . 109.6 no
C64 . C65 . C66 . 110.3(4) yes
C64 . C65 . H651 . 108.4 no
C66 . C65 . H651 . 107.3 no
C64 . C65 . H652 . 109.9 no
C66 . C65 . H652 . 110.3 no
H651 . C65 . H652 . 110.6 no
C65 . C66 . C67 . 108.8(5) yes
C65 . C66 . H661 . 109.6 no
C67 . C66 . H661 . 107.9 no
C65 . C66 . H662 . 108.5 no
C67 . C66 . H662 . 112.3 no
H661 . C66 . H662 . 109.8 no
C66 . C67 . C68 . 110.0(5) yes
C66 . C67 . H671 . 110.6 no
C68 . C67 . H671 . 107.2 no
C66 . C67 . H672 . 110.6 no
C68 . C67 . H672 . 109.0 no
H671 . C67 . H672 . 109.4 no
C67 . C68 . C69 . 108.1(5) yes
C67 . C68 . H681 . 107.9 no
C69 . C68 . H681 . 111.7 no
C67 . C68 . H682 . 109.4 no
C69 . C68 . H682 . 110.1 no
H681 . C68 . H682 . 109.5 no
C68 . C69 . C70 . 109.6(5) yes
C68 . C69 . H691 . 110.0 no
C70 . C69 . H691 . 108.5 no
C68 . C69 . H692 . 111.9 no
C70 . C69 . H692 . 107.7 no
H691 . C69 . H692 . 109.1 no
C69 . C70 . C71 . 108.3(5) yes
C69 . C70 . H701 . 111.8 no
C71 . C70 . H701 . 110.6 no
C69 . C70 . H702 . 108.6 no
C71 . C70 . H702 . 107.4 no
H701 . C70 . H702 . 109.9 no
C70 . C71 . C72 . 109.0(5) yes
C70 . C71 . H711 . 110.3 no
C72 . C71 . H711 . 124.8 no
C70 . C71 . H712 . 111.0 no
C72 . C71 . H712 . 89.3 no
H711 . C71 . H712 . 110.3 no
C71 . C72 . C73 . 108.8(5) yes
C71 . C72 . H721 . 129.9 no
C73 . C72 . H721 . 120.6 no
C71 . C72 . H722 . 97.2 no
C73 . C72 . H722 . 66.6 no
H721 . C72 . H722 . 108.9 no
C72 . C73 . H731 . 110.9 no
C72 . C73 . H732 . 105.1 no
H731 . C73 . H732 . 109.5 no
C72 . C73 . H733 . 112.3 no
H731 . C73 . H733 . 109.5 no
H732 . C73 . H733 . 109.5 no
C43 . C74 . C75 . 110.2(7) yes
C43 . C74 . H741 . 109.3 no
C75 . C74 . H741 . 111.1 no
C43 . C74 . H742 . 107.4 no
C75 . C74 . H742 . 110.0 no
H741 . C74 . H742 . 108.8 no
C74 . C75 . C76 . 111.8(8) yes
C74 . C75 . H751 . 108.1 no
C76 . C75 . H751 . 109.1 no
C74 . C75 . H752 . 110.2 no
C76 . C75 . H752 . 108.9 no
H751 . C75 . H752 . 108.6 no
C75 . C76 . C77 . 110.6(9) yes
C75 . C76 . H761 . 107.8 no
C77 . C76 . H761 . 108.8 no
C75 . C76 . H762 . 110.5 no
C77 . C76 . H762 . 109.5 no
H761 . C76 . H762 . 109.5 no
C76 . C77 . C78 . 107.3(10) yes
C76 . C77 . H771 . 109.6 no
C78 . C77 . H771 . 110.7 no
C76 . C77 . H772 . 110.8 no
C78 . C77 . H772 . 110.0 no
H771 . C77 . H772 . 108.5 no
C77 . C78 . C79 . 117.2(11) yes
C77 . C78 . H781 . 108.3 no
C79 . C78 . H781 . 109.6 no
C77 . C78 . H782 . 107.4 no
C79 . C78 . H782 . 104.1 no
H781 . C78 . H782 . 110.2 no
C78 . C79 . C80 . 111.2(10) yes
C78 . C79 . H791 . 105.9 no
C80 . C79 . H791 . 106.3 no
C78 . C79 . H792 . 111.6 no
C80 . C79 . H792 . 110.8 no
H791 . C79 . H792 . 110.8 no
C79 . C80 . C81 . 115.1(11) yes
C79 . C80 . H801 . 110.9 no
C81 . C80 . H801 . 108.2 no
C79 . C80 . H802 . 106.4 no
C81 . C80 . H802 . 105.9 no
H801 . C80 . H802 . 110.0 no
C80 . C81 . C82 . 124.2(13) yes
C80 . C81 . H811 . 103.9 no
C82 . C81 . H811 . 104.9 no
C80 . C81 . H812 . 107.0 no
C82 . C81 . H812 . 106.0 no
H811 . C81 . H812 . 110.6 no
C81 . C82 . C83 . 103.7(12) yes
C81 . C82 . H821 . 108.5 no
C83 . C82 . H821 . 107.4 no
C81 . C82 . H822 . 113.9 no
C83 . C82 . H822 . 113.6 no
H821 . C82 . H822 . 109.4 no
C82 . C83 . C84 . 105.5(13) yes
C82 . C83 . H831 . 113.9 no
C84 . C83 . H831 . 110.0 no
C82 . C83 . H832 . 105.9 no
C84 . C83 . H832 . 112.9 no
H831 . C83 . H832 . 108.6 no
C83 . C84 . H841 . 108.1 no
C83 . C84 . H842 . 112.0 no
H841 . C84 . H842 . 109.7 no
C83 . C84 . H843 . 108.8 no
H841 . C84 . H843 . 109.2 no
H842 . C84 . H843 . 109.0 no
P22 . C85 . C86 . 121.3(7) yes
P22 . C85 . C90 . 119.4(7) yes
C86 . C85 . C90 . 119.2(8) yes
C85 . C86 . C87 . 120.9(10) yes
C85 . C86 . H861 . 119.6 no
C87 . C86 . H861 . 119.4 no
C86 . C87 . C88 . 117.4(10) yes
C86 . C87 . H871 . 120.5 no
C88 . C87 . H871 . 122.1 no
C87 . C88 . C89 . 123.5(9) yes
C87 . C88 . H881 . 118.4 no
C89 . C88 . H881 . 118.1 no
C88 . C89 . C90 . 119.3(10) yes
C88 . C89 . H891 . 121.2 no
C90 . C89 . H891 . 119.5 no
C85 . C90 . C89 . 119.6(10) yes
C85 . C90 . H901 . 120.1 no
C89 . C90 . H901 . 120.2 no
P16 . C93 . C94 . 119.3(6) yes
P16 . C93 . C98 . 121.0(7) yes
C94 . C93 . C98 . 119.7(7) yes
C93 . C94 . C95 . 121.8(9) yes
C93 . C94 . H941 . 119.3 no
C95 . C94 . H941 . 118.9 no
C94 . C95 . C96 . 118.2(9) yes
C94 . C95 . H951 . 121.9 no
C96 . C95 . H951 . 119.9 no
C95 . C96 . C97 . 121.1(8) yes
C95 . C96 . H961 . 119.2 no
C97 . C96 . H961 . 119.6 no
C96 . C97 . C98 . 119.6(10) yes
C96 . C97 . H971 . 119.4 no
C98 . C97 . H971 . 120.9 no
C97 . C98 . C93 . 119.3(9) yes
C97 . C98 . H981 . 119.7 no
C93 . C98 . H981 . 120.9 no
P10 . C100 . C101 . 121.9(7) yes
P10 . C100 . C105 . 117.9(7) yes
C101 . C100 . C105 . 120.1(8) yes
C100 . C101 . C102 . 121.1(10) yes
C100 . C101 . H1011 . 119.1 no
C102 . C101 . H1011 . 119.8 no
C101 . C102 . C103 . 118.7(10) yes
C101 . C102 . H1021 . 119.6 no
C103 . C102 . H1021 . 121.6 no
C102 . C103 . C104 . 121.0(9) yes
C102 . C103 . H1031 . 119.2 no
C104 . C103 . H1031 . 119.8 no
C103 . C104 . C105 . 119.2(10) yes
C103 . C104 . H1041 . 119.4 no
C105 . C104 . H1041 . 121.3 no
C104 . C105 . C100 . 119.8(10) yes
C104 . C105 . H1051 . 119.3 no
C100 . C105 . H1051 . 120.9 no
P1 . C106 . C107 . 122.4(7) yes
P1 . C106 . C111 . 119.2(10) yes
C107 . C106 . C111 . 118.3(10) yes
C106 . C107 . C108 . 118.5(11) yes
C106 . C107 . H1071 . 120.2 no
C108 . C107 . H1071 . 121.3 no
C107 . C108 . C109 . 118.5(13) yes
C107 . C108 . H1081 . 120.0 no
C109 . C108 . H1081 . 121.5 no
C108 . C109 . C110 . 126.4(13) yes
C108 . C109 . H1091 . 117.7 no
C110 . C109 . H1091 . 116.0 no
C109 . C110 . C111 . 115.8(14) yes
C109 . C110 . H1101 . 121.1 no
C111 . C110 . H1101 . 123.0 no
C110 . C111 . C106 . 122.5(14) yes
C110 . C111 . H1111 . 118.8 no
C106 . C111 . H1111 . 118.7 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P1 . O2 . 1.583(5) yes
P1 . O42 . 1.596(4) yes
P1 . C106 . 1.784(9) yes
P1 . S112 . 1.907(3) yes
O2 . C3 . 1.411(8) yes
C3 . C4 . 1.368(9) yes
C3 . C8 . 1.370(9) yes
C4 . C5 . 1.391(9) yes
C4 . C28 . 1.558(8) yes
C5 . C6 . 1.392(9) yes
C5 . H51 . 0.912 no
C6 . C7 . 1.389(10) yes
C6 . C51 . 1.518(9) yes
C7 . C8 . 1.398(10) yes
C7 . O9 . 1.406(8) yes
C8 . H81 . 0.920 no
O9 . P10 . 1.605(5) yes
P10 . O11 . 1.597(5) yes
P10 . O99 . 1.681(4) yes
P10 . C100 . 1.771(7) yes
O11 . C12 . 1.418(7) yes
C12 . C13 . 1.356(9) yes
C12 . C50 . 1.405(9) yes
C13 . C14 . 1.376(9) yes
C13 . H131 . 0.904 no
C14 . O15 . 1.401(8) yes
C14 . C48 . 1.398(9) yes
O15 . P16 . 1.594(5) yes
P16 . O17 . 1.603(4) yes
P16 . O92 . 1.485(5) yes
P16 . C93 . 1.779(7) yes
O17 . C18 . 1.383(7) yes
C18 . C19 . 1.357(10) yes
C18 . C46 . 1.416(10) yes
C19 . C20 . 1.394(9) yes
C19 . H191 . 0.927 no
C20 . O21 . 1.367(9) yes
C20 . C44 . 1.394(10) yes
O21 . P22 . 1.616(7) yes
P22 . O23 . 1.599(5) yes
P22 . C85 . 1.780(8) yes
P22 . S91 . 1.851(4) yes
O23 . C24 . 1.399(7) yes
C24 . C25 . 1.372(10) yes
C24 . C41 . 1.359(10) yes
C25 . C26 . 1.395(9) yes
C25 . C43 . 1.526(10) yes
C26 . C27 . 1.390(9) yes
C26 . H261 . 0.923 no
C27 . C28 . 1.519(8) yes
C27 . C40 . 1.368(9) yes
C28 . C29 . 1.533(7) yes
C28 . H281 . 0.961 no
C29 . C30 . 1.528(7) yes
C29 . H291 . 0.954 no
C29 . H292 . 0.952 no
C30 . C31 . 1.549(8) yes
C30 . H301 . 0.956 no
C30 . H302 . 0.960 no
C31 . C32 . 1.526(9) yes
C31 . H311 . 0.963 no
C31 . H312 . 0.967 no
C32 . C33 . 1.569(8) yes
C32 . H321 . 0.968 no
C32 . H322 . 0.976 no
C33 . C34 . 1.535(9) yes
C33 . H331 . 0.971 no
C33 . H332 . 0.970 no
C34 . C35 . 1.552(5) yes
C34 . H341 . 0.964 no
C34 . H342 . 0.966 no
C35 . C36 . 1.530(9) yes
C35 . H351 . 0.961 no
C35 . H352 . 0.962 no
C36 . C37 . 1.532(9) yes
C36 . H361 . 0.957 no
C36 . H362 . 0.963 no
C37 . C38 . 1.536(9) yes
C37 . H371 . 0.965 no
C37 . H372 . 0.962 no
C38 . C39 . 1.553(9) yes
C38 . H381 . 0.954 no
C38 . H382 . 0.960 no
C39 . H391 . 0.938 no
C39 . H392 . 0.936 no
C39 . H393 . 0.941 no
C40 . C41 . 1.399(9) yes
C40 . O42 . 1.399(8) yes
C41 . H411 . 0.919 no
C43 . C44 . 1.520(9) yes
C43 . C74 . 1.533(8) yes
C43 . H431 . 0.971 no
C44 . C45 . 1.410(10) yes
C45 . C46 . 1.382(9) yes
C45 . H451 . 0.925 no
C46 . C47 . 1.493(10) yes
C47 . C48 . 1.518(9) yes
C47 . C63 . 1.543(7) yes
C47 . H471 . 0.965 no
C48 . C49 . 1.389(9) yes
C49 . C50 . 1.361(9) yes
C49 . H491 . 0.917 no
C50 . C51 . 1.528(9) yes
C51 . C52 . 1.517(10) yes
C51 . H511 . 0.960 no
C52 . C53 . 1.513(12) yes
C52 . H521 . 0.954 no
C52 . H522 . 0.959 no
C53 . C54 . 1.508(8) yes
C53 . H531 . 0.946 no
C53 . H532 . 0.955 no
C54 . C55 . 1.549(8) yes
C54 . H541 . 0.967 no
C54 . H542 . 0.971 no
C55 . C56 . 1.546(9) yes
C55 . H551 . 0.963 no
C55 . H552 . 0.975 no
C56 . C57 . 1.540(9) yes
C56 . H561 . 0.967 no
C56 . H562 . 0.967 no
C57 . C58 . 1.548(9) yes
C57 . H571 . 0.971 no
C57 . H572 . 0.970 no
C58 . C59 . 1.552(9) yes
C58 . H581 . 0.978 no
C58 . H582 . 0.971 no
C59 . C60 . 1.537(9) yes
C59 . H591 . 0.966 no
C59 . H592 . 0.966 no
C60 . C61 . 1.535(9) yes
C60 . H601 . 0.966 no
C60 . H602 . 0.962 no
C61 . C62 . 1.548(9) yes
C61 . H611 . 0.957 no
C61 . H612 . 0.962 no
C62 . H621 . 0.979 no
C62 . H622 . 0.975 no
C62 . H623 . 0.968 no
C63 . C64 . 1.511(13) yes
C63 . H631 . 0.966 no
C63 . H632 . 0.963 no
C64 . C65 . 1.570(8) yes
C64 . H641 . 0.952 no
C64 . H642 . 0.967 no
C65 . C66 . 1.536(8) yes
C65 . H651 . 0.965 no
C65 . H652 . 0.972 no
C66 . C67 . 1.565(9) yes
C66 . H661 . 0.973 no
C66 . H662 . 0.970 no
C67 . C68 . 1.555(9) yes
C67 . H671 . 0.966 no
C67 . H672 . 0.972 no
C68 . C69 . 1.556(9) yes
C68 . H681 . 0.962 no
C68 . H682 . 0.965 no
C69 . C70 . 1.536(9) yes
C69 . H691 . 0.965 no
C69 . H692 . 0.961 no
C70 . C71 . 1.532(9) yes
C70 . H701 . 0.964 no
C70 . H702 . 0.966 no
C71 . C72 . 1.530(9) yes
C71 . H711 . 0.965 no
C71 . H712 . 0.964 no
C72 . C73 . 1.538(9) yes
C72 . H721 . 0.956 no
C72 . H722 . 0.963 no
C73 . H731 . 0.950 no
C73 . H732 . 0.950 no
C73 . H733 . 0.950 no
C74 . C75 . 1.506(11) yes
C74 . H741 . 0.955 no
C74 . H742 . 0.961 no
C75 . C76 . 1.542(8) yes
C75 . H751 . 0.958 no
C75 . H752 . 0.970 no
C76 . C77 . 1.543(8) yes
C76 . H761 . 0.970 no
C76 . H762 . 0.968 no
C77 . C78 . 1.544(9) yes
C77 . H771 . 0.976 no
C77 . H772 . 0.968 no
C78 . C79 . 1.543(9) yes
C78 . H781 . 0.967 no
C78 . H782 . 0.967 no
C79 . C80 . 1.537(9) yes
C79 . H791 . 0.960 no
C79 . H792 . 0.963 no
C80 . C81 . 1.535(9) yes
C80 . H801 . 0.968 no
C80 . H802 . 0.958 no
C81 . C82 . 1.550(9) yes
C81 . H811 . 0.961 no
C81 . H812 . 0.962 no
C82 . C83 . 1.519(9) yes
C82 . H821 . 0.958 no
C82 . H822 . 0.970 no
C83 . C84 . 1.562(9) yes
C83 . H831 . 0.968 no
C83 . H832 . 0.956 no
C84 . H841 . 0.955 no
C84 . H842 . 0.954 no
C84 . H843 . 0.963 no
C85 . C86 . 1.334(13) yes
C85 . C90 . 1.418(13) yes
C86 . C87 . 1.421(11) yes
C86 . H861 . 0.920 no
C87 . C88 . 1.352(15) yes
C87 . H871 . 0.920 no
C88 . C89 . 1.339(15) yes
C88 . H881 . 0.927 no
C89 . C90 . 1.372(11) yes
C89 . H891 . 0.921 no
C90 . H901 . 0.930 no
C93 . C94 . 1.378(11) yes
C93 . C98 . 1.375(12) yes
C94 . C95 . 1.381(10) yes
C94 . H941 . 0.913 no
C95 . C96 . 1.376(13) yes
C95 . H951 . 0.919 no
C96 . C97 . 1.381(14) yes
C96 . H961 . 0.913 no
C97 . C98 . 1.399(12) yes
C97 . H971 . 0.920 no
C98 . H981 . 0.923 no
C100 . C101 . 1.360(12) yes
C100 . C105 . 1.356(13) yes
C101 . C102 . 1.409(11) yes
C101 . H1011 . 0.917 no
C102 . C103 . 1.340(15) yes
C102 . H1021 . 0.921 no
C103 . C104 . 1.394(15) yes
C103 . H1031 . 0.922 no
C104 . C105 . 1.401(13) yes
C104 . H1041 . 0.928 no
C105 . H1051 . 0.928 no
C106 . C107 . 1.419(14) yes
C106 . C111 . 1.356(14) yes
C107 . C108 . 1.392(12) yes
C107 . H1071 . 0.910 no
C108 . C109 . 1.372(18) yes
C108 . H1081 . 0.916 no
C109 . C110 . 1.28(2) yes
C109 . H1091 . 0.925 no
C110 . C111 . 1.439(17) yes
C110 . H1101 . 0.929 no
C111 . H1111 . 0.916 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C33 . H332 . C60 1_455 178.9(5) 0.97047(6) 2.60(2) 3.569(16) yes
C37 . H372 . C33 . 138.5(6) 0.96193(10) 2.530(14) 3.312(16) yes
