#------------------------------------------------------------------------------
#$Date: 2025-08-22 12:33:34 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301861 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/19/7151920.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_7151920
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         'C85 H118 O10 P2, C H4 O, C H Cl3'
_chemical_formula_sum            'C87 H123 Cl3 O11 P2'
_chemical_formula_weight         1513.23
_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
_audit_creation_date             11-04-07
_audit_creation_method           CRYSTALS_ver_14.11
_cell_angle_alpha                95.810(2)
_cell_angle_beta                 95.876(2)
_cell_angle_gamma                90.902(2)
_cell_formula_units_Z            2
_cell_length_a                   11.9557(4)
_cell_length_b                   15.3805(4)
_cell_length_c                   22.8398(6)
_cell_measurement_reflns_used    37338
_cell_measurement_temperature    100
_cell_measurement_theta_max      62.1696
_cell_measurement_theta_min      3.6500
_cell_volume                     4154.9(2)
_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      100
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.050
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            60303
_diffrn_reflns_theta_full        62.257
_diffrn_reflns_theta_max         62.257
_diffrn_reflns_theta_min         3.653
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.816
_exptl_absorpt_correction_T_max  0.688
_exptl_absorpt_correction_T_min  0.489
_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    1.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1628
_exptl_crystal_size_max          0.584
_exptl_crystal_size_mid          0.352
_exptl_crystal_size_min          0.273
_refine_diff_density_max         2.55
_refine_diff_density_min         -1.67
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0423
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     928
_refine_ls_number_reflns         13020
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0923
_refine_ls_shift/su_max          0.0047086
_refine_ls_shift/su_mean         0.0001607
_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:
0.164E+04 0.256E+04 0.130E+04 323.
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1992
_refine_ls_wR_factor_gt          0.1900
_refine_ls_wR_factor_ref         0.1992
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                11340
_reflns_number_total             13020
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.68
_oxford_diffrn_Wilson_scale      0.13
_oxford_refine_ls_r_factor_ref   0.0993
_oxford_refine_ls_scale          2.85(2)
_oxford_reflns_number_all        13020
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'jv10pseuo in P -1'
_cod_data_source_file            c1ob05194f.txt
_cod_data_source_block           2
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7151920
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S
RIDE C ( 4,X'S) H ( 41,X'S)
RIDE C ( 11,X'S) H ( 111,X'S)
RIDE C ( 14,X'S) H ( 141,X'S)
RIDE O ( 15,X'S) H ( 151,X'S)
RIDE C ( 16,X'S) H ( 161,X'S)
RIDE O ( 19,X'S) H ( 191,X'S)
RIDE C ( 20,X'S) H ( 201,X'S)
RIDE C ( 23,X'S) H ( 232,X'S) H ( 231,X'S)
RIDE C ( 26,X'S) H ( 261,X'S)
RIDE C ( 30,X'S) H ( 301,X'S)
RIDE C ( 32,X'S) H ( 321,X'S)
RIDE C ( 34,X'S) H ( 341,X'S)
RIDE C ( 35,X'S) H ( 352,X'S) H ( 351,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 ( 382,X'S) H ( 381,X'S)
RIDE C ( 39,X'S) H ( 392,X'S) H ( 391,X'S)
RIDE C ( 40,X'S) H ( 401,X'S) H ( 402,X'S)
RIDE C ( 41,X'S) H ( 412,X'S) H ( 411,X'S)
RIDE C ( 42,X'S) H ( 421,X'S) H ( 422,X'S)
RIDE C ( 43,X'S) H ( 432,X'S) H ( 431,X'S)
RIDE C ( 44,X'S) H ( 441,X'S) H ( 442,X'S)
RIDE C ( 45,X'S) H ( 453,X'S) H ( 452,X'S) H ( 451,X'S)
RIDE C ( 46,X'S) H ( 461,X'S)
RIDE C ( 48,X'S) H ( 481,X'S)
RIDE C ( 50,X'S) H ( 501,X'S)
RIDE C ( 51,X'S) H ( 511,X'S) H ( 512,X'S)
RIDE C ( 52,X'S) H ( 522,X'S) H ( 521,X'S)
RIDE C ( 53,X'S) H ( 532,X'S) H ( 531,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 ( 562,X'S) H ( 561,X'S)
RIDE C ( 57,X'S) H ( 572,X'S) H ( 571,X'S)
RIDE C ( 58,X'S) H ( 581,X'S) H ( 582,X'S)
RIDE C ( 59,X'S) H ( 592,X'S) H ( 591,X'S)
RIDE C ( 60,X'S) H ( 601,X'S) H ( 602,X'S)
RIDE C ( 61,X'S) H ( 612,X'S) H ( 611,X'S) H ( 613,X'S)
RIDE C ( 62,X'S) H ( 621,X'S) H ( 622,X'S)
RIDE C ( 63,X'S) H ( 632,X'S) H ( 631,X'S)
RIDE C ( 64,X'S) H ( 641,X'S) H ( 642,X'S)
RIDE C ( 65,X'S) H ( 652,X'S) H ( 651,X'S)
RIDE C ( 66,X'S) H ( 661,X'S) H ( 662,X'S)
RIDE C ( 67,X'S) H ( 672,X'S) H ( 671,X'S)
RIDE C ( 68,X'S) H ( 682,X'S) H ( 681,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 ( 712,X'S) H ( 711,X'S)
RIDE C ( 72,X'S) H ( 723,X'S) H ( 722,X'S) H ( 721,X'S)
RIDE C ( 73,X'S) H ( 731,X'S) H ( 732,X'S)
RIDE C ( 74,X'S) H ( 742,X'S) H ( 741,X'S)
RIDE C ( 75,X'S) H ( 752,X'S) H ( 751,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 ( 782,X'S) H ( 781,X'S)
RIDE C ( 79,X'S) H ( 792,X'S) H ( 791,X'S)
RIDE C ( 80,X'S) H ( 801,X'S) H ( 802,X'S)
RIDE C ( 81,X'S) H ( 812,X'S) H ( 811,X'S)
RIDE C ( 82,X'S) H ( 821,X'S) H ( 822,X'S)
RIDE C ( 83,X'S) H ( 832,X'S) H ( 831,X'S) H ( 833,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 ( 93,X'S) H ( 931,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 O ( 104,X'S) H (1041,X'S)
RIDE C ( 105,X'S) H (1052,X'S) H (1051,X'S) H (1053,X'S)
RIDE C ( 1,X'S) H ( 11,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)
END
;
#END Tags that were not found in dictionaries
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_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 0.03480(8) 0.45077(6) 0.63489(4) 0.0258 1.0000 Uani . . . . . .
O2 O 0.1606(2) 0.47159(17) 0.66331(12) 0.0270 1.0000 Uani . . . . . .
C3 C 0.2365(3) 0.4022(3) 0.66651(17) 0.0245 1.0000 Uani . . . . . .
C4 C 0.3111(3) 0.3931(3) 0.62404(18) 0.0266 1.0000 Uani . . . . . .
C5 C 0.3890(3) 0.3284(2) 0.62708(17) 0.0243 1.0000 Uani . . . . . .
O6 O 0.4692(2) 0.32311(17) 0.58627(12) 0.0264 1.0000 Uani . . . . . .
P7 P 0.45654(9) 0.25863(7) 0.52663(4) 0.0271 1.0000 Uani . . . . . .
O8 O 0.5010(2) 0.16804(17) 0.54567(12) 0.0270 1.0000 Uani . . . . . .
C9 C 0.4320(3) 0.1086(3) 0.57044(18) 0.0273 1.0000 Uani . . . . . .
C10 C 0.4222(3) 0.1189(2) 0.63061(17) 0.0240 1.0000 Uani . . . . . .
C11 C 0.3565(3) 0.0549(2) 0.65178(17) 0.0250 1.0000 Uani . . . . . .
C12 C 0.3049(3) -0.0156(3) 0.61600(18) 0.0264 1.0000 Uani . . . . . .
C13 C 0.3157(4) -0.0217(3) 0.55531(18) 0.0309 1.0000 Uani . . . . . .
C14 C 0.3807(3) 0.0408(3) 0.53271(18) 0.0280 1.0000 Uani . . . . . .
O15 O 0.2691(3) -0.0859(2) 0.51512(13) 0.0400 1.0000 Uani . . . . . .
C16 C 0.2384(3) -0.0863(3) 0.64178(18) 0.0277 1.0000 Uani . . . . . .
C17 C 0.1152(3) -0.0629(2) 0.64099(18) 0.0267 1.0000 Uani . . . . . .
C18 C 0.0370(4) -0.0907(2) 0.59147(18) 0.0275 1.0000 Uani . . . . . .
O19 O 0.0767(2) -0.14485(19) 0.54800(13) 0.0343 1.0000 Uani . . . . . .
C20 C -0.0721(4) -0.0630(3) 0.58892(18) 0.0292 1.0000 Uani . . . . . .
C21 C -0.1077(3) -0.0094(3) 0.63571(18) 0.0287 1.0000 Uani . . . . . .
O22 O -0.2199(2) 0.01461(18) 0.63142(13) 0.0313 1.0000 Uani . . . . . .
C23 C -0.2401(3) 0.1009(3) 0.61823(18) 0.0288 1.0000 Uani . . . . . .
O24 O -0.2448(2) 0.16099(18) 0.66939(12) 0.0289 1.0000 Uani . . . . . .
C25 C -0.1459(3) 0.2069(3) 0.69176(17) 0.0267 1.0000 Uani . . . . . .
C26 C -0.1346(3) 0.2924(3) 0.67924(17) 0.0250 1.0000 Uani . . . . . .
C27 C -0.0388(3) 0.3403(2) 0.70229(17) 0.0241 1.0000 Uani . . . . . .
O28 O -0.0307(2) 0.42760(17) 0.68894(12) 0.0268 1.0000 Uani . . . . . .
C29 C 0.0479(3) 0.3065(3) 0.73849(17) 0.0248 1.0000 Uani . . . . . .
C30 C 0.0322(3) 0.2194(3) 0.75002(17) 0.0249 1.0000 Uani . . . . . .
C31 C -0.0628(3) 0.1687(3) 0.72788(17) 0.0250 1.0000 Uani . . . . . .
C32 C -0.0774(4) 0.0731(3) 0.73839(18) 0.0295 1.0000 Uani . . . . . .
C33 C -0.0352(3) 0.0159(2) 0.68688(18) 0.0255 1.0000 Uani . . . . . .
C34 C 0.0749(3) -0.0101(2) 0.68710(17) 0.0253 1.0000 Uani . . . . . .
C35 C -0.0261(4) 0.0510(3) 0.79920(19) 0.0333 1.0000 Uani . . . . . .
C36 C -0.0631(5) -0.0402(3) 0.8120(2) 0.0506 1.0000 Uani . . . . . .
C37 C 0.0229(6) -0.0906(4) 0.8451(3) 0.0720 1.0000 Uani . . . . . .
C38 C 0.0632(6) -0.0496(4) 0.9072(3) 0.0737 1.0000 Uani . . . . . .
C39 C 0.1677(6) -0.0898(4) 0.9301(3) 0.0654 1.0000 Uani . . . . . .
C40 C 0.2244(5) -0.0503(4) 0.9876(3) 0.0591 1.0000 Uani . . . . . .
C41 C 0.3386(5) -0.0880(4) 1.0051(3) 0.0601 1.0000 Uani . . . . . .
C42 C 0.4003(5) -0.0486(4) 1.0609(3) 0.0556 1.0000 Uani . . . . . .
C43 C 0.5142(5) -0.0848(4) 1.0774(3) 0.0521 1.0000 Uani . . . . . .
C44 C 0.5757(5) -0.0455(4) 1.1350(3) 0.0568 1.0000 Uani . . . . . .
C45 C 0.6876(5) -0.0871(4) 1.1514(3) 0.0584 1.0000 Uani . . . . . .
C46 C 0.1550(3) 0.3601(2) 0.75957(17) 0.0248 1.0000 Uani . . . . . .
C47 C 0.2373(3) 0.3487(2) 0.71217(17) 0.0230 1.0000 Uani . . . . . .
C48 C 0.3159(3) 0.2828(2) 0.71188(17) 0.0243 1.0000 Uani . . . . . .
C49 C 0.3938(3) 0.2710(2) 0.67076(17) 0.0249 1.0000 Uani . . . . . .
C50 C 0.4762(3) 0.1971(2) 0.67039(17) 0.0236 1.0000 Uani . . . . . .
C51 C 0.5228(3) 0.1745(3) 0.73190(18) 0.0270 1.0000 Uani . . . . . .
C52 C 0.5975(3) 0.2463(3) 0.76671(18) 0.0284 1.0000 Uani . . . . . .
C53 C 0.6612(4) 0.2158(3) 0.82155(19) 0.0339 1.0000 Uani . . . . . .
C54 C 0.7633(4) 0.2724(3) 0.84771(19) 0.0336 1.0000 Uani . . . . . .
C55 C 0.8245(4) 0.2371(3) 0.90189(19) 0.0346 1.0000 Uani . . . . . .
C56 C 0.9423(4) 0.2759(3) 0.9202(2) 0.0396 1.0000 Uani . . . . . .
C57 C 1.0033(4) 0.2382(3) 0.9729(2) 0.0401 1.0000 Uani . . . . . .
C58 C 1.1240(4) 0.2699(4) 0.9883(2) 0.0523 1.0000 Uani . . . . . .
C59 C 1.1847(5) 0.2342(4) 1.0415(3) 0.0603 1.0000 Uani . . . . . .
C60 C 1.3084(6) 0.2610(5) 1.0541(3) 0.0814 1.0000 Uani . . . . . .
C61 C 1.3661(8) 0.2241(6) 1.1083(4) 0.1191 1.0000 Uani . . . . . .
C62 C 0.2086(3) 0.3412(3) 0.82067(17) 0.0271 1.0000 Uani . . . . . .
C63 C 0.3149(3) 0.3954(3) 0.84295(18) 0.0298 1.0000 Uani . . . . . .
C64 C 0.3811(4) 0.3652(3) 0.89683(19) 0.0367 1.0000 Uani . . . . . .
C65 C 0.4926(4) 0.4151(3) 0.91419(19) 0.0338 1.0000 Uani . . . . . .
C66 C 0.5623(4) 0.3837(3) 0.9670(2) 0.0383 1.0000 Uani . . . . . .
C67 C 0.6743(4) 0.4331(3) 0.98383(19) 0.0372 1.0000 Uani . . . . . .
C68 C 0.7435(4) 0.4044(3) 1.0371(2) 0.0353 1.0000 Uani . . . . . .
C69 C 0.8560(4) 0.4531(3) 1.0530(2) 0.0397 1.0000 Uani . . . . . .
C70 C 0.9246(4) 0.4244(3) 1.1071(2) 0.0396 1.0000 Uani . . . . . .
C71 C 1.0389(4) 0.4700(4) 1.1218(3) 0.0603 1.0000 Uani . . . . . .
C72 C 1.1061(5) 0.4424(5) 1.1744(3) 0.0744 1.0000 Uani . . . . . .
C73 C 0.2925(3) -0.1068(3) 0.70216(19) 0.0305 1.0000 Uani . . . . . .
C74 C 0.2435(4) -0.1878(3) 0.7242(2) 0.0360 1.0000 Uani . . . . . .
C75 C 0.3012(4) -0.2056(3) 0.7843(2) 0.0411 1.0000 Uani . . . . . .
C76 C 0.2594(4) -0.2897(3) 0.8066(2) 0.0438 1.0000 Uani . . . . . .
C77 C 0.2998(4) -0.3726(3) 0.7736(2) 0.0445 1.0000 Uani . . . . . .
C78 C 0.4251(4) -0.3892(3) 0.7886(2) 0.0481 1.0000 Uani . . . . . .
C79 C 0.4711(4) -0.4574(3) 0.7461(2) 0.0487 1.0000 Uani . . . . . .
C80 C 0.5947(5) -0.4757(4) 0.7596(3) 0.0544 1.0000 Uani . . . . . .
C81 C 0.6450(5) -0.5251(4) 0.7071(3) 0.0542 1.0000 Uani . . . . . .
C82 C 0.6648(6) -0.4663(6) 0.6595(3) 0.0810 1.0000 Uani . . . . . .
C83 C 0.6774(7) -0.5126(5) 0.6037(4) 0.0860 1.0000 Uani . . . . . .
O84 O 0.3445(3) 0.2558(2) 0.49542(13) 0.0372 1.0000 Uani . . . . . .
C85 C 0.5715(4) 0.2958(3) 0.49105(19) 0.0323 1.0000 Uani . . . . . .
C86 C 0.6825(4) 0.2899(3) 0.5159(2) 0.0418 1.0000 Uani . . . . . .
C87 C 0.7711(4) 0.3211(3) 0.4889(3) 0.0483 1.0000 Uani . . . . . .
C88 C 0.7487(6) 0.3556(4) 0.4365(3) 0.0655 1.0000 Uani . . . . . .
C89 C 0.6432(6) 0.3617(5) 0.4115(3) 0.0720 1.0000 Uani . . . . . .
C90 C 0.5518(5) 0.3322(4) 0.4389(2) 0.0561 1.0000 Uani . . . . . .
O91 O 0.0246(2) 0.38319(18) 0.58453(12) 0.0311 1.0000 Uani . . . . . .
C92 C -0.0158(3) 0.5544(3) 0.6203(2) 0.0317 1.0000 Uani . . . . . .
C93 C -0.0729(4) 0.5620(3) 0.5643(2) 0.0372 1.0000 Uani . . . . . .
C94 C -0.1204(4) 0.6403(3) 0.5519(2) 0.0430 1.0000 Uani . . . . . .
C95 C -0.1110(4) 0.7104(3) 0.5947(3) 0.0474 1.0000 Uani . . . . . .
C96 C -0.0526(4) 0.7044(3) 0.6493(3) 0.0501 1.0000 Uani . . . . . .
C97 C -0.0042(4) 0.6263(3) 0.6626(2) 0.0402 1.0000 Uani . . . . . .
Cl98 Cl 0.61852(15) -0.06237(11) 0.75471(9) 0.0767 1.0000 Uani . . . . . .
Cl100 Cl 0.55609(14) -0.11429(12) 0.62744(8) 0.0752 1.0000 Uani . . . . . .
Cl102 Cl 0.6623(3) -0.23459(15) 0.70530(14) 0.1346 1.0000 Uani . . . . . .
O104 O 0.0378(3) 0.2071(2) 0.54823(16) 0.0561 1.0000 Uani . . . . . .
C105 C 0.1181(4) 0.1673(3) 0.5848(2) 0.0398 1.0000 Uani . . . . . .
H41 H 0.3098 0.4301 0.5951 0.0262 1.0000 Uiso R . . . . .
H111 H 0.3472 0.0602 0.6919 0.0253 1.0000 Uiso R . . . . .
H141 H 0.3880 0.0375 0.4930 0.0284 1.0000 Uiso R . . . . .
H161 H 0.2432 -0.1397 0.6158 0.0282 1.0000 Uiso R . . . . .
H201 H -0.1223 -0.0792 0.5555 0.0308 1.0000 Uiso R . . . . .
H232 H -0.3124 0.1014 0.5956 0.0307 1.0000 Uiso R . . . . .
H231 H -0.1807 0.1193 0.5958 0.0305 1.0000 Uiso R . . . . .
H261 H -0.1888 0.3186 0.6561 0.0274 1.0000 Uiso R . . . . .
H301 H 0.0888 0.1950 0.7730 0.0250 1.0000 Uiso R . . . . .
H321 H -0.1583 0.0608 0.7376 0.0272 1.0000 Uiso R . . . . .
H341 H 0.1257 0.0091 0.7198 0.0268 1.0000 Uiso R . . . . .
H352 H -0.0492 0.0928 0.8296 0.0339 1.0000 Uiso R . . . . .
H351 H 0.0561 0.0536 0.8010 0.0341 1.0000 Uiso R . . . . .
H361 H -0.1250 -0.0320 0.8374 0.0548 1.0000 Uiso R . . . . .
H362 H -0.0913 -0.0753 0.7751 0.0539 1.0000 Uiso R . . . . .
H371 H -0.0128 -0.1481 0.8489 0.0768 1.0000 Uiso R . . . . .
H372 H 0.0867 -0.0990 0.8209 0.0771 1.0000 Uiso R . . . . .
H382 H 0.0044 -0.0507 0.9335 0.0774 1.0000 Uiso R . . . . .
H381 H 0.0801 0.0114 0.9041 0.0779 1.0000 Uiso R . . . . .
H392 H 0.1497 -0.1514 0.9333 0.0736 1.0000 Uiso R . . . . .
H391 H 0.2203 -0.0862 0.9007 0.0739 1.0000 Uiso R . . . . .
H401 H 0.1759 -0.0589 1.0185 0.0649 1.0000 Uiso R . . . . .
H402 H 0.2345 0.0123 0.9853 0.0650 1.0000 Uiso R . . . . .
H412 H 0.3282 -0.1501 1.0070 0.0647 1.0000 Uiso R . . . . .
H411 H 0.3854 -0.0786 0.9738 0.0652 1.0000 Uiso R . . . . .
H421 H 0.3518 -0.0576 1.0923 0.0621 1.0000 Uiso R . . . . .
H422 H 0.4101 0.0137 1.0576 0.0621 1.0000 Uiso R . . . . .
H432 H 0.5021 -0.1474 1.0790 0.0569 1.0000 Uiso R . . . . .
H431 H 0.5602 -0.0766 1.0458 0.0567 1.0000 Uiso R . . . . .
H441 H 0.5281 -0.0532 1.1662 0.0620 1.0000 Uiso R . . . . .
H442 H 0.5890 0.0170 1.1326 0.0619 1.0000 Uiso R . . . . .
H453 H 0.7234 -0.0582 1.1885 0.0803 1.0000 Uiso R . . . . .
H452 H 0.6726 -0.1480 1.1555 0.0800 1.0000 Uiso R . . . . .
H451 H 0.7348 -0.0821 1.1203 0.0797 1.0000 Uiso R . . . . .
H461 H 0.1356 0.4204 0.7631 0.0250 1.0000 Uiso R . . . . .
H481 H 0.3154 0.2442 0.7407 0.0244 1.0000 Uiso R . . . . .
H501 H 0.5406 0.2173 0.6521 0.0231 1.0000 Uiso R . . . . .
H511 H 0.4623 0.1602 0.7545 0.0271 1.0000 Uiso R . . . . .
H512 H 0.5671 0.1232 0.7272 0.0266 1.0000 Uiso R . . . . .
H522 H 0.5520 0.2947 0.7784 0.0301 1.0000 Uiso R . . . . .
H521 H 0.6514 0.2666 0.7415 0.0296 1.0000 Uiso R . . . . .
H532 H 0.6110 0.2161 0.8522 0.0349 1.0000 Uiso R . . . . .
H531 H 0.6859 0.1573 0.8113 0.0349 1.0000 Uiso R . . . . .
H541 H 0.7394 0.3309 0.8584 0.0337 1.0000 Uiso R . . . . .
H542 H 0.8155 0.2767 0.8186 0.0341 1.0000 Uiso R . . . . .
H551 H 0.7802 0.2474 0.9355 0.0372 1.0000 Uiso R . . . . .
H552 H 0.8315 0.1751 0.8934 0.0367 1.0000 Uiso R . . . . .
H562 H 0.9365 0.3384 0.9302 0.0409 1.0000 Uiso R . . . . .
H561 H 0.9860 0.2664 0.8872 0.0411 1.0000 Uiso R . . . . .
H572 H 0.9642 0.2527 1.0069 0.0452 1.0000 Uiso R . . . . .
H571 H 1.0030 0.1759 0.9634 0.0451 1.0000 Uiso R . . . . .
H581 H 1.1228 0.3324 0.9963 0.0569 1.0000 Uiso R . . . . .
H582 H 1.1656 0.2562 0.9546 0.0570 1.0000 Uiso R . . . . .
H592 H 1.1467 0.2542 1.0758 0.0649 1.0000 Uiso R . . . . .
H591 H 1.1793 0.1699 1.0354 0.0650 1.0000 Uiso R . . . . .
H601 H 1.3132 0.3248 1.0635 0.0959 1.0000 Uiso R . . . . .
H602 H 1.3475 0.2420 1.0198 0.0958 1.0000 Uiso R . . . . .
H612 H 1.4459 0.2303 1.1091 0.1688 1.0000 Uiso R . . . . .
H611 H 1.3434 0.2520 1.1445 0.1690 1.0000 Uiso R . . . . .
H613 H 1.3461 0.1628 1.1047 0.1689 1.0000 Uiso R . . . . .
H621 H 0.1535 0.3526 0.8492 0.0278 1.0000 Uiso R . . . . .
H622 H 0.2300 0.2787 0.8197 0.0280 1.0000 Uiso R . . . . .
H632 H 0.2948 0.4548 0.8537 0.0303 1.0000 Uiso R . . . . .
H631 H 0.3637 0.3940 0.8114 0.0298 1.0000 Uiso R . . . . .
H641 H 0.3361 0.3703 0.9302 0.0365 1.0000 Uiso R . . . . .
H642 H 0.3987 0.3035 0.8882 0.0356 1.0000 Uiso R . . . . .
H652 H 0.4786 0.4769 0.9240 0.0366 1.0000 Uiso R . . . . .
H651 H 0.5379 0.4078 0.8814 0.0369 1.0000 Uiso R . . . . .
H661 H 0.5196 0.3889 1.0013 0.0400 1.0000 Uiso R . . . . .
H662 H 0.5772 0.3229 0.9572 0.0400 1.0000 Uiso R . . . . .
H672 H 0.6571 0.4944 0.9922 0.0399 1.0000 Uiso R . . . . .
H671 H 0.7183 0.4280 0.9505 0.0401 1.0000 Uiso R . . . . .
H682 H 0.7008 0.4135 1.0711 0.0380 1.0000 Uiso R . . . . .
H681 H 0.7559 0.3420 1.0293 0.0382 1.0000 Uiso R . . . . .
H691 H 0.8418 0.5147 1.0608 0.0418 1.0000 Uiso R . . . . .
H692 H 0.8988 0.4452 1.0200 0.0421 1.0000 Uiso R . . . . .
H701 H 0.8813 0.4350 1.1409 0.0437 1.0000 Uiso R . . . . .
H702 H 0.9378 0.3630 1.1003 0.0441 1.0000 Uiso R . . . . .
H712 H 1.0276 0.5331 1.1291 0.0663 1.0000 Uiso R . . . . .
H711 H 1.0818 0.4576 1.0882 0.0659 1.0000 Uiso R . . . . .
H723 H 1.1781 0.4724 1.1807 0.1022 1.0000 Uiso R . . . . .
H722 H 1.0666 0.4551 1.2086 0.1021 1.0000 Uiso R . . . . .
H721 H 1.1185 0.3803 1.1693 0.1020 1.0000 Uiso R . . . . .
H731 H 0.2831 -0.0572 0.7312 0.0317 1.0000 Uiso R . . . . .
H732 H 0.3721 -0.1138 0.7006 0.0317 1.0000 Uiso R . . . . .
H742 H 0.1646 -0.1801 0.7273 0.0384 1.0000 Uiso R . . . . .
H741 H 0.2515 -0.2377 0.6954 0.0377 1.0000 Uiso R . . . . .
H752 H 0.2881 -0.1571 0.8130 0.0452 1.0000 Uiso R . . . . .
H751 H 0.3825 -0.2089 0.7820 0.0447 1.0000 Uiso R . . . . .
H761 H 0.2864 -0.2894 0.8483 0.0501 1.0000 Uiso R . . . . .
H762 H 0.1776 -0.2906 0.8014 0.0500 1.0000 Uiso R . . . . .
H771 H 0.2577 -0.4237 0.7835 0.0487 1.0000 Uiso R . . . . .
H772 H 0.2842 -0.3682 0.7315 0.0493 1.0000 Uiso R . . . . .
H782 H 0.4393 -0.4059 0.8288 0.0544 1.0000 Uiso R . . . . .
H781 H 0.4677 -0.3353 0.7876 0.0541 1.0000 Uiso R . . . . .
H792 H 0.4317 -0.5121 0.7466 0.0517 1.0000 Uiso R . . . . .
H791 H 0.4596 -0.4405 0.7063 0.0520 1.0000 Uiso R . . . . .
H801 H 0.6055 -0.5080 0.7939 0.0600 1.0000 Uiso R . . . . .
H802 H 0.6341 -0.4194 0.7685 0.0602 1.0000 Uiso R . . . . .
H812 H 0.7162 -0.5498 0.7213 0.0622 1.0000 Uiso R . . . . .
H811 H 0.5939 -0.5727 0.6902 0.0622 1.0000 Uiso R . . . . .
H821 H 0.7308 -0.4281 0.6708 0.0887 1.0000 Uiso R . . . . .
H822 H 0.6008 -0.4297 0.6552 0.0888 1.0000 Uiso R . . . . .
H832 H 0.6841 -0.4728 0.5734 0.1204 1.0000 Uiso R . . . . .
H831 H 0.7438 -0.5477 0.6070 0.1198 1.0000 Uiso R . . . . .
H833 H 0.6132 -0.5519 0.5915 0.1200 1.0000 Uiso R . . . . .
H861 H 0.6978 0.2641 0.5513 0.0449 1.0000 Uiso R . . . . .
H871 H 0.8451 0.3159 0.5062 0.0540 1.0000 Uiso R . . . . .
H881 H 0.8078 0.3758 0.4175 0.0721 1.0000 Uiso R . . . . .
H891 H 0.6302 0.3864 0.3761 0.0816 1.0000 Uiso R . . . . .
H901 H 0.4772 0.3368 0.4218 0.0618 1.0000 Uiso R . . . . .
H931 H -0.0789 0.5147 0.5357 0.0380 1.0000 Uiso R . . . . .
H941 H -0.1591 0.6448 0.5146 0.0457 1.0000 Uiso R . . . . .
H951 H -0.1429 0.7626 0.5865 0.0507 1.0000 Uiso R . . . . .
H961 H -0.0450 0.7527 0.6772 0.0549 1.0000 Uiso R . . . . .
H971 H 0.0321 0.6217 0.6996 0.0427 1.0000 Uiso R . . . . .
H1052 H 0.1082 0.1047 0.5759 0.0550 1.0000 Uiso R . . . . .
H1051 H 0.1113 0.1850 0.6256 0.0550 1.0000 Uiso R . . . . .
H1041 H 0.0409 0.2579 0.5633 0.0765 1.0000 Uiso R . . . . .
H1053 H 0.1913 0.1853 0.5762 0.0556 1.0000 Uiso R . . . . .
H191 H 0.0272 -0.1580 0.5213 0.0463 1.0000 Uiso R . . . . .
H151 H 0.2112 -0.1046 0.5260 0.0536 1.0000 Uiso R . . . . .
C1 C 0.6559(6) -0.1277(5) 0.6904(4) 0.0974 1.0000 Uani . . . . . .
H11 H 0.7326 -0.1074 0.6825 0.0603 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'
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'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 '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 . O28 . 104.46(15) yes
O2 . P1 . O91 . 114.00(16) yes
O28 . P1 . O91 . 114.17(16) yes
O2 . P1 . C92 . 103.45(17) yes
O28 . P1 . C92 . 103.36(18) yes
O91 . P1 . C92 . 115.98(19) yes
P1 . O2 . C3 . 118.9(2) yes
O2 . C3 . C4 . 116.9(3) yes
O2 . C3 . C47 . 120.4(3) yes
C4 . C3 . C47 . 122.6(4) yes
C3 . C4 . C5 . 118.5(4) yes
C3 . C4 . H41 . 120.6 no
C5 . C4 . H41 . 120.8 no
C4 . C5 . O6 . 118.3(3) yes
C4 . C5 . C49 . 122.3(4) yes
O6 . C5 . C49 . 119.3(3) yes
C5 . O6 . P7 . 123.5(2) yes
O6 . P7 . O8 . 104.81(15) yes
O6 . P7 . O84 . 113.49(17) yes
O8 . P7 . O84 . 115.54(17) yes
O6 . P7 . C85 . 100.77(17) yes
O8 . P7 . C85 . 101.22(17) yes
O84 . P7 . C85 . 118.9(2) yes
P7 . O8 . C9 . 122.1(2) yes
O8 . C9 . C10 . 119.6(4) yes
O8 . C9 . C14 . 117.2(4) yes
C10 . C9 . C14 . 123.1(4) yes
C9 . C10 . C11 . 115.8(4) yes
C9 . C10 . C50 . 121.5(3) yes
C11 . C10 . C50 . 122.7(3) yes
C10 . C11 . C12 . 123.4(4) yes
C10 . C11 . H111 . 118.1 no
C12 . C11 . H111 . 118.5 no
C11 . C12 . C13 . 118.3(4) yes
C11 . C12 . C16 . 121.4(4) yes
C13 . C12 . C16 . 120.3(4) yes
C12 . C13 . C14 . 119.8(4) yes
C12 . C13 . O15 . 124.8(4) yes
C14 . C13 . O15 . 115.3(4) yes
C13 . C14 . C9 . 119.5(4) yes
C13 . C14 . H141 . 120.5 no
C9 . C14 . H141 . 120.0 no
C13 . O15 . H151 . 109.9 no
C12 . C16 . C17 . 110.4(3) yes
C12 . C16 . C73 . 112.3(3) yes
C17 . C16 . C73 . 114.0(3) yes
C12 . C16 . H161 . 106.4 no
C17 . C16 . H161 . 108.2 no
C73 . C16 . H161 . 105.1 no
C16 . C17 . C18 . 120.9(4) yes
C16 . C17 . C34 . 122.0(4) yes
C18 . C17 . C34 . 117.0(4) yes
C17 . C18 . O19 . 116.1(4) yes
C17 . C18 . C20 . 120.5(4) yes
O19 . C18 . C20 . 123.4(4) yes
C18 . O19 . H191 . 110.3 no
C18 . C20 . C21 . 120.2(4) yes
C18 . C20 . H201 . 120.2 no
C21 . C20 . H201 . 119.5 no
C20 . C21 . O22 . 117.7(4) yes
C20 . C21 . C33 . 121.3(4) yes
O22 . C21 . C33 . 120.9(4) yes
C21 . O22 . C23 . 115.7(3) yes
O22 . C23 . O24 . 113.3(3) yes
O22 . C23 . H232 . 108.2 no
O24 . C23 . H232 . 106.5 no
O22 . C23 . H231 . 108.4 no
O24 . C23 . H231 . 109.5 no
H232 . C23 . H231 . 111.0 no
C23 . O24 . C25 . 116.9(3) yes
O24 . C25 . C26 . 117.8(4) yes
O24 . C25 . C31 . 120.9(4) yes
C26 . C25 . C31 . 121.2(4) yes
C25 . C26 . C27 . 119.0(4) yes
C25 . C26 . H261 . 122.2 no
C27 . C26 . H261 . 118.8 no
C26 . C27 . O28 . 117.4(3) yes
C26 . C27 . C29 . 123.0(4) yes
O28 . C27 . C29 . 119.6(3) yes
C27 . O28 . P1 . 120.1(2) yes
C27 . C29 . C30 . 115.7(4) yes
C27 . C29 . C46 . 120.9(3) yes
C30 . C29 . C46 . 123.2(3) yes
C29 . C30 . C31 . 123.3(4) yes
C29 . C30 . H301 . 117.7 no
C31 . C30 . H301 . 119.0 no
C25 . C31 . C30 . 117.7(4) yes
C25 . C31 . C32 . 119.1(4) yes
C30 . C31 . C32 . 123.2(4) yes
C31 . C32 . C33 . 108.7(3) yes
C31 . C32 . C35 . 114.4(3) yes
C33 . C32 . C35 . 113.3(3) yes
C31 . C32 . H321 . 107.4 no
C33 . C32 . H321 . 107.5 no
C35 . C32 . H321 . 105.1 no
C32 . C33 . C21 . 120.2(4) yes
C32 . C33 . C34 . 122.8(4) yes
C21 . C33 . C34 . 117.0(4) yes
C17 . C34 . C33 . 123.8(4) yes
C17 . C34 . H341 . 117.9 no
C33 . C34 . H341 . 118.3 no
C32 . C35 . C36 . 111.9(4) yes
C32 . C35 . H352 . 109.6 no
C36 . C35 . H352 . 108.3 no
C32 . C35 . H351 . 109.7 no
C36 . C35 . H351 . 108.7 no
H352 . C35 . H351 . 108.6 no
C35 . C36 . C37 . 116.2(5) yes
C35 . C36 . H361 . 106.6 no
C37 . C36 . H361 . 105.7 no
C35 . C36 . H362 . 110.2 no
C37 . C36 . H362 . 108.8 no
H361 . C36 . H362 . 109.0 no
C36 . C37 . C38 . 114.9(6) yes
C36 . C37 . H371 . 106.6 no
C38 . C37 . H371 . 107.3 no
C36 . C37 . H372 . 107.5 no
C38 . C37 . H372 . 110.8 no
H371 . C37 . H372 . 109.7 no
C37 . C38 . C39 . 110.7(6) yes
C37 . C38 . H382 . 111.7 no
C39 . C38 . H382 . 113.1 no
C37 . C38 . H381 . 106.7 no
C39 . C38 . H381 . 107.8 no
H382 . C38 . H381 . 106.4 no
C38 . C39 . C40 . 117.2(6) yes
C38 . C39 . H392 . 107.3 no
C40 . C39 . H392 . 108.8 no
C38 . C39 . H391 . 106.8 no
C40 . C39 . H391 . 107.5 no
H392 . C39 . H391 . 109.2 no
C39 . C40 . C41 . 114.4(5) yes
C39 . C40 . H401 . 108.6 no
C41 . C40 . H401 . 108.3 no
C39 . C40 . H402 . 108.0 no
C41 . C40 . H402 . 108.6 no
H401 . C40 . H402 . 108.8 no
C40 . C41 . C42 . 116.5(5) yes
C40 . C41 . H412 . 108.2 no
C42 . C41 . H412 . 109.2 no
C40 . C41 . H411 . 106.7 no
C42 . C41 . H411 . 106.7 no
H412 . C41 . H411 . 109.3 no
C41 . C42 . C43 . 116.3(5) yes
C41 . C42 . H421 . 106.2 no
C43 . C42 . H421 . 108.8 no
C41 . C42 . H422 . 107.3 no
C43 . C42 . H422 . 108.2 no
H421 . C42 . H422 . 110.1 no
C42 . C43 . C44 . 116.0(5) yes
C42 . C43 . H432 . 106.3 no
C44 . C43 . H432 . 109.4 no
C42 . C43 . H431 . 107.7 no
C44 . C43 . H431 . 108.7 no
H432 . C43 . H431 . 108.6 no
C43 . C44 . C45 . 114.3(5) yes
C43 . C44 . H441 . 107.8 no
C45 . C44 . H441 . 107.5 no
C43 . C44 . H442 . 108.7 no
C45 . C44 . H442 . 108.9 no
H441 . C44 . H442 . 109.5 no
C44 . C45 . H453 . 110.1 no
C44 . C45 . H452 . 107.7 no
H453 . C45 . H452 . 109.9 no
C44 . C45 . H451 . 108.7 no
H453 . C45 . H451 . 110.4 no
H452 . C45 . H451 . 110.1 no
C29 . C46 . C47 . 109.4(3) yes
C29 . C46 . C62 . 113.6(3) yes
C47 . C46 . C62 . 112.5(3) yes
C29 . C46 . H461 . 107.5 no
C47 . C46 . H461 . 106.8 no
C62 . C46 . H461 . 106.5 no
C46 . C47 . C3 . 122.2(3) yes
C46 . C47 . C48 . 121.6(3) yes
C3 . C47 . C48 . 116.1(4) yes
C47 . C48 . C49 . 123.8(4) yes
C47 . C48 . H481 . 117.8 no
C49 . C48 . H481 . 118.4 no
C5 . C49 . C48 . 116.5(4) yes
C5 . C49 . C50 . 120.7(3) yes
C48 . C49 . C50 . 122.7(3) yes
C10 . C50 . C49 . 108.5(3) yes
C10 . C50 . C51 . 113.4(3) yes
C49 . C50 . C51 . 114.6(3) yes
C10 . C50 . H501 . 107.8 no
C49 . C50 . H501 . 106.2 no
C51 . C50 . H501 . 105.9 no
C50 . C51 . C52 . 113.5(3) yes
C50 . C51 . H511 . 110.6 no
C52 . C51 . H511 . 109.6 no
C50 . C51 . H512 . 108.4 no
C52 . C51 . H512 . 107.6 no
H511 . C51 . H512 . 107.0 no
C51 . C52 . C53 . 112.3(3) yes
C51 . C52 . H522 . 109.1 no
C53 . C52 . H522 . 108.9 no
C51 . C52 . H521 . 109.3 no
C53 . C52 . H521 . 109.0 no
H522 . C52 . H521 . 108.1 no
C52 . C53 . C54 . 115.2(4) yes
C52 . C53 . H532 . 108.6 no
C54 . C53 . H532 . 106.3 no
C52 . C53 . H531 . 107.9 no
C54 . C53 . H531 . 108.4 no
H532 . C53 . H531 . 110.4 no
C53 . C54 . C55 . 112.4(4) yes
C53 . C54 . H541 . 109.0 no
C55 . C54 . H541 . 109.5 no
C53 . C54 . H542 . 110.4 no
C55 . C54 . H542 . 108.7 no
H541 . C54 . H542 . 106.6 no
C54 . C55 . C56 . 114.6(4) yes
C54 . C55 . H551 . 109.6 no
C56 . C55 . H551 . 108.4 no
C54 . C55 . H552 . 108.5 no
C56 . C55 . H552 . 107.4 no
H551 . C55 . H552 . 108.2 no
C55 . C56 . C57 . 114.0(4) yes
C55 . C56 . H562 . 108.5 no
C57 . C56 . H562 . 108.0 no
C55 . C56 . H561 . 108.8 no
C57 . C56 . H561 . 108.8 no
H562 . C56 . H561 . 108.6 no
C56 . C57 . C58 . 114.7(4) yes
C56 . C57 . H572 . 109.2 no
C58 . C57 . H572 . 107.6 no
C56 . C57 . H571 . 106.9 no
C58 . C57 . H571 . 108.1 no
H572 . C57 . H571 . 110.2 no
C57 . C58 . C59 . 115.1(5) yes
C57 . C58 . H581 . 106.9 no
C59 . C58 . H581 . 107.9 no
C57 . C58 . H582 . 109.5 no
C59 . C58 . H582 . 108.9 no
H581 . C58 . H582 . 108.3 no
C58 . C59 . C60 . 114.9(5) yes
C58 . C59 . H592 . 107.9 no
C60 . C59 . H592 . 108.6 no
C58 . C59 . H591 . 108.4 no
C60 . C59 . H591 . 108.0 no
H592 . C59 . H591 . 108.9 no
C59 . C60 . C61 . 113.2(7) yes
C59 . C60 . H601 . 107.8 no
C61 . C60 . H601 . 105.4 no
C59 . C60 . H602 . 109.5 no
C61 . C60 . H602 . 109.2 no
H601 . C60 . H602 . 111.8 no
C60 . C61 . H612 . 110.2 no
C60 . C61 . H611 . 112.4 no
H612 . C61 . H611 . 109.0 no
C60 . C61 . H613 . 106.9 no
H612 . C61 . H613 . 108.6 no
H611 . C61 . H613 . 109.6 no
C46 . C62 . C63 . 114.4(3) yes
C46 . C62 . H621 . 108.6 no
C63 . C62 . H621 . 108.3 no
C46 . C62 . H622 . 110.0 no
C63 . C62 . H622 . 106.5 no
H621 . C62 . H622 . 108.9 no
C62 . C63 . C64 . 114.7(4) yes
C62 . C63 . H632 . 109.1 no
C64 . C63 . H632 . 106.6 no
C62 . C63 . H631 . 108.7 no
C64 . C63 . H631 . 108.1 no
H632 . C63 . H631 . 109.5 no
C63 . C64 . C65 . 113.3(4) yes
C63 . C64 . H641 . 109.9 no
C65 . C64 . H641 . 109.5 no
C63 . C64 . H642 . 108.7 no
C65 . C64 . H642 . 107.0 no
H641 . C64 . H642 . 108.2 no
C64 . C65 . C66 . 114.1(4) yes
C64 . C65 . H652 . 109.6 no
C66 . C65 . H652 . 107.5 no
C64 . C65 . H651 . 108.8 no
C66 . C65 . H651 . 106.6 no
H652 . C65 . H651 . 110.1 no
C65 . C66 . C67 . 113.9(4) yes
C65 . C66 . H661 . 109.8 no
C67 . C66 . H661 . 108.4 no
C65 . C66 . H662 . 107.6 no
C67 . C66 . H662 . 108.4 no
H661 . C66 . H662 . 108.6 no
C66 . C67 . C68 . 114.8(4) yes
C66 . C67 . H672 . 106.7 no
C68 . C67 . H672 . 108.5 no
C66 . C67 . H671 . 109.6 no
C68 . C67 . H671 . 109.2 no
H672 . C67 . H671 . 107.9 no
C67 . C68 . C69 . 114.4(4) yes
C67 . C68 . H682 . 108.7 no
C69 . C68 . H682 . 107.6 no
C67 . C68 . H681 . 107.8 no
C69 . C68 . H681 . 109.7 no
H682 . C68 . H681 . 108.5 no
C68 . C69 . C70 . 114.0(4) yes
C68 . C69 . H691 . 108.3 no
C70 . C69 . H691 . 108.1 no
C68 . C69 . H692 . 108.7 no
C70 . C69 . H692 . 109.1 no
H691 . C69 . H692 . 108.5 no
C69 . C70 . C71 . 114.4(4) yes
C69 . C70 . H701 . 108.3 no
C71 . C70 . H701 . 109.0 no
C69 . C70 . H702 . 108.9 no
C71 . C70 . H702 . 106.8 no
H701 . C70 . H702 . 109.3 no
C70 . C71 . C72 . 114.6(5) yes
C70 . C71 . H712 . 108.3 no
C72 . C71 . H712 . 107.6 no
C70 . C71 . H711 . 108.2 no
C72 . C71 . H711 . 107.6 no
H712 . C71 . H711 . 110.4 no
C71 . C72 . H723 . 110.6 no
C71 . C72 . H722 . 109.6 no
H723 . C72 . H722 . 109.3 no
C71 . C72 . H721 . 110.5 no
H723 . C72 . H721 . 108.2 no
H722 . C72 . H721 . 108.6 no
C16 . C73 . C74 . 114.3(3) yes
C16 . C73 . H731 . 108.8 no
C74 . C73 . H731 . 107.9 no
C16 . C73 . H732 . 109.4 no
C74 . C73 . H732 . 108.8 no
H731 . C73 . H732 . 107.3 no
C73 . C74 . C75 . 112.1(4) yes
C73 . C74 . H742 . 109.0 no
C75 . C74 . H742 . 109.0 no
C73 . C74 . H741 . 108.8 no
C75 . C74 . H741 . 109.6 no
H742 . C74 . H741 . 108.2 no
C74 . C75 . C76 . 114.0(4) yes
C74 . C75 . H752 . 108.5 no
C76 . C75 . H752 . 108.2 no
C74 . C75 . H751 . 109.1 no
C76 . C75 . H751 . 108.9 no
H752 . C75 . H751 . 108.1 no
C75 . C76 . C77 . 113.4(4) yes
C75 . C76 . H761 . 108.9 no
C77 . C76 . H761 . 108.0 no
C75 . C76 . H762 . 107.9 no
C77 . C76 . H762 . 108.4 no
H761 . C76 . H762 . 110.2 no
C76 . C77 . C78 . 113.9(4) yes
C76 . C77 . H771 . 109.6 no
C78 . C77 . H771 . 107.1 no
C76 . C77 . H772 . 108.0 no
C78 . C77 . H772 . 109.6 no
H771 . C77 . H772 . 108.4 no
C77 . C78 . C79 . 113.7(4) yes
C77 . C78 . H782 . 110.5 no
C79 . C78 . H782 . 109.2 no
C77 . C78 . H781 . 109.0 no
C79 . C78 . H781 . 107.5 no
H782 . C78 . H781 . 106.7 no
C78 . C79 . C80 . 115.2(4) yes
C78 . C79 . H792 . 109.6 no
C80 . C79 . H792 . 105.9 no
C78 . C79 . H791 . 109.9 no
C80 . C79 . H791 . 108.1 no
H792 . C79 . H791 . 107.9 no
C79 . C80 . C81 . 112.9(5) yes
C79 . C80 . H801 . 109.9 no
C81 . C80 . H801 . 110.1 no
C79 . C80 . H802 . 107.0 no
C81 . C80 . H802 . 107.7 no
H801 . C80 . H802 . 109.1 no
C80 . C81 . C82 . 112.1(5) yes
C80 . C81 . H812 . 109.0 no
C82 . C81 . H812 . 109.3 no
C80 . C81 . H811 . 108.8 no
C82 . C81 . H811 . 109.2 no
H812 . C81 . H811 . 108.4 no
C81 . C82 . C83 . 113.6(7) yes
C81 . C82 . H821 . 111.7 no
C83 . C82 . H821 . 108.1 no
C81 . C82 . H822 . 107.2 no
C83 . C82 . H822 . 108.6 no
H821 . C82 . H822 . 107.4 no
C82 . C83 . H832 . 111.5 no
C82 . C83 . H831 . 109.4 no
H832 . C83 . H831 . 109.3 no
C82 . C83 . H833 . 109.9 no
H832 . C83 . H833 . 109.1 no
H831 . C83 . H833 . 107.7 no
P7 . C85 . C86 . 121.3(3) yes
P7 . C85 . C90 . 120.0(4) yes
C86 . C85 . C90 . 118.7(4) yes
C85 . C86 . C87 . 121.0(5) yes
C85 . C86 . H861 . 119.9 no
C87 . C86 . H861 . 119.1 no
C86 . C87 . C88 . 118.8(5) yes
C86 . C87 . H871 . 119.5 no
C88 . C87 . H871 . 121.7 no
C87 . C88 . C89 . 121.6(5) yes
C87 . C88 . H881 . 119.6 no
C89 . C88 . H881 . 118.8 no
C88 . C89 . C90 . 120.5(5) yes
C88 . C89 . H891 . 119.9 no
C90 . C89 . H891 . 119.7 no
C89 . C90 . C85 . 119.4(5) yes
C89 . C90 . H901 . 121.1 no
C85 . C90 . H901 . 119.6 no
P1 . C92 . C93 . 117.7(3) yes
P1 . C92 . C97 . 122.3(3) yes
C93 . C92 . C97 . 120.0(4) yes
C92 . C93 . C94 . 119.9(4) yes
C92 . C93 . H931 . 120.1 no
C94 . C93 . H931 . 119.9 no
C93 . C94 . C95 . 119.6(5) yes
C93 . C94 . H941 . 119.6 no
C95 . C94 . H941 . 120.8 no
C94 . C95 . C96 . 120.9(4) yes
C94 . C95 . H951 . 119.5 no
C96 . C95 . H951 . 119.6 no
C95 . C96 . C97 . 120.4(5) yes
C95 . C96 . H961 . 119.9 no
C97 . C96 . H961 . 119.7 no
C96 . C97 . C92 . 119.1(5) yes
C96 . C97 . H971 . 120.3 no
C92 . C97 . H971 . 120.5 no
C105 . O104 . H1041 . 102.6 no
O104 . C105 . H1052 . 108.0 no
O104 . C105 . H1051 . 111.1 no
H1052 . C105 . H1051 . 111.4 no
O104 . C105 . H1053 . 108.2 no
H1052 . C105 . H1053 . 109.8 no
H1051 . C105 . H1053 . 108.3 no
Cl100 . C1 . Cl98 . 110.3(4) yes
Cl100 . C1 . Cl102 . 111.7(5) yes
Cl98 . C1 . Cl102 . 108.7(5) yes
Cl100 . C1 . H11 . 109.5 no
Cl98 . C1 . H11 . 107.8 no
Cl102 . C1 . H11 . 108.7 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 . 1.590(3) yes
P1 . O28 . 1.595(3) yes
P1 . O91 . 1.464(3) yes
P1 . C92 . 1.765(4) yes
O2 . C3 . 1.415(5) yes
C3 . C4 . 1.382(6) yes
C3 . C47 . 1.392(5) yes
C4 . C5 . 1.375(6) yes
C4 . H41 . 0.914 no
C5 . O6 . 1.402(5) yes
C5 . C49 . 1.395(6) yes
O6 . P7 . 1.594(3) yes
P7 . O8 . 1.585(3) yes
P7 . O84 . 1.450(3) yes
P7 . C85 . 1.782(4) yes
O8 . C9 . 1.419(5) yes
C9 . C10 . 1.385(6) yes
C9 . C14 . 1.378(6) yes
C10 . C11 . 1.404(5) yes
C10 . C50 . 1.524(5) yes
C11 . C12 . 1.386(6) yes
C11 . H111 . 0.930 no
C12 . C13 . 1.399(6) yes
C12 . C16 . 1.536(5) yes
C13 . C14 . 1.397(6) yes
C13 . O15 . 1.351(5) yes
C14 . H141 . 0.916 no
O15 . H151 . 0.817 no
C16 . C17 . 1.520(6) yes
C16 . C73 . 1.527(6) yes
C16 . H161 . 0.971 no
C17 . C18 . 1.417(6) yes
C17 . C34 . 1.393(6) yes
C18 . O19 . 1.360(5) yes
C18 . C20 . 1.376(6) yes
O19 . H191 . 0.813 no
C20 . C21 . 1.389(6) yes
C20 . H201 . 0.931 no
C21 . O22 . 1.393(5) yes
C21 . C33 . 1.399(6) yes
O22 . C23 . 1.409(5) yes
C23 . O24 . 1.421(5) yes
C23 . H232 . 0.961 no
C23 . H231 . 0.972 no
O24 . C25 . 1.392(5) yes
C25 . C26 . 1.381(6) yes
C25 . C31 . 1.400(6) yes
C26 . C27 . 1.379(6) yes
C26 . H261 . 0.919 no
C27 . O28 . 1.411(5) yes
C27 . C29 . 1.399(6) yes
C29 . C30 . 1.404(6) yes
C29 . C46 . 1.520(5) yes
C30 . C31 . 1.389(6) yes
C30 . H301 . 0.922 no
C31 . C32 . 1.523(6) yes
C32 . C33 . 1.530(6) yes
C32 . C35 . 1.533(6) yes
C32 . H321 . 0.981 no
C33 . C34 . 1.382(6) yes
C34 . H341 . 0.934 no
C35 . C36 . 1.528(6) yes
C35 . H352 . 0.962 no
C35 . H351 . 0.979 no
C36 . C37 . 1.488(8) yes
C36 . H361 . 0.989 no
C36 . H362 . 0.979 no
C37 . C38 . 1.522(9) yes
C37 . H371 . 0.991 no
C37 . H372 . 0.989 no
C38 . C39 . 1.473(10) yes
C38 . H382 . 0.970 no
C38 . H381 . 0.969 no
C39 . C40 . 1.482(8) yes
C39 . H392 . 0.980 no
C39 . H391 . 0.972 no
C40 . C41 . 1.523(9) yes
C40 . H401 . 0.976 no
C40 . H402 . 0.976 no
C41 . C42 . 1.475(9) yes
C41 . H412 . 0.967 no
C41 . H411 . 0.971 no
C42 . C43 . 1.505(8) yes
C42 . H421 . 0.985 no
C42 . H422 . 0.976 no
C43 . C44 . 1.504(8) yes
C43 . H432 . 0.976 no
C43 . H431 . 0.969 no
C44 . C45 . 1.521(8) yes
C44 . H441 . 0.974 no
C44 . H442 . 0.980 no
C45 . H453 . 0.971 no
C45 . H452 . 0.966 no
C45 . H451 . 0.961 no
C46 . C47 . 1.534(5) yes
C46 . C62 . 1.532(5) yes
C46 . H461 . 0.958 no
C47 . C48 . 1.393(5) yes
C48 . C49 . 1.390(6) yes
C48 . H481 . 0.930 no
C49 . C50 . 1.517(5) yes
C50 . C51 . 1.533(5) yes
C50 . H501 . 0.974 no
C51 . C52 . 1.515(6) yes
C51 . H511 . 0.966 no
C51 . H512 . 0.960 no
C52 . C53 . 1.517(6) yes
C52 . H522 . 0.962 no
C52 . H521 . 0.975 no
C53 . C54 . 1.522(6) yes
C53 . H532 . 0.967 no
C53 . H531 . 0.965 no
C54 . C55 . 1.525(6) yes
C54 . H541 . 0.963 no
C54 . H542 . 0.964 no
C55 . C56 . 1.522(6) yes
C55 . H551 . 0.978 no
C55 . H552 . 0.960 no
C56 . C57 . 1.514(6) yes
C56 . H562 . 0.970 no
C56 . H561 . 0.962 no
C57 . C58 . 1.511(7) yes
C57 . H572 . 0.956 no
C57 . H571 . 0.961 no
C58 . C59 . 1.509(7) yes
C58 . H581 . 0.960 no
C58 . H582 . 0.966 no
C59 . C60 . 1.520(9) yes
C59 . H592 . 0.970 no
C59 . H591 . 0.985 no
C60 . C61 . 1.519(10) yes
C60 . H601 . 0.982 no
C60 . H602 . 0.975 no
C61 . H612 . 0.956 no
C61 . H611 . 0.958 no
C61 . H613 . 0.963 no
C62 . C63 . 1.522(6) yes
C62 . H621 . 0.979 no
C62 . H622 . 0.998 no
C63 . C64 . 1.512(6) yes
C63 . H632 . 0.962 no
C63 . H631 . 0.972 no
C64 . C65 . 1.523(6) yes
C64 . H641 . 0.976 no
C64 . H642 . 0.981 no
C65 . C66 . 1.520(6) yes
C65 . H652 . 0.975 no
C65 . H651 . 0.968 no
C66 . C67 . 1.524(6) yes
C66 . H661 . 0.974 no
C66 . H662 . 0.963 no
C67 . C68 . 1.508(6) yes
C67 . H672 . 0.972 no
C67 . H671 . 0.965 no
C68 . C69 . 1.522(6) yes
C68 . H682 . 0.973 no
C68 . H681 . 0.974 no
C69 . C70 . 1.519(6) yes
C69 . H691 . 0.966 no
C69 . H692 . 0.953 no
C70 . C71 . 1.517(7) yes
C70 . H701 . 0.975 no
C70 . H702 . 0.960 no
C71 . C72 . 1.479(8) yes
C71 . H712 . 0.981 no
C71 . H711 . 0.969 no
C72 . H723 . 0.960 no
C72 . H722 . 0.959 no
C72 . H721 . 0.967 no
C73 . C74 . 1.521(6) yes
C73 . H731 . 0.974 no
C73 . H732 . 0.964 no
C74 . C75 . 1.525(6) yes
C74 . H742 . 0.961 no
C74 . H741 . 0.971 no
C75 . C76 . 1.531(6) yes
C75 . H752 . 0.968 no
C75 . H751 . 0.980 no
C76 . C77 . 1.525(7) yes
C76 . H761 . 0.974 no
C76 . H762 . 0.973 no
C77 . C78 . 1.534(7) yes
C77 . H771 . 0.984 no
C77 . H772 . 0.971 no
C78 . C79 . 1.505(8) yes
C78 . H782 . 0.979 no
C78 . H781 . 0.968 no
C79 . C80 . 1.514(7) yes
C79 . H792 . 0.960 no
C79 . H791 . 0.969 no
C80 . C81 . 1.536(8) yes
C80 . H801 . 0.968 no
C80 . H802 . 0.972 no
C81 . C82 . 1.517(9) yes
C81 . H812 . 0.977 no
C81 . H811 . 0.968 no
C82 . C83 . 1.418(10) yes
C82 . H821 . 0.972 no
C82 . H822 . 0.960 no
C83 . H832 . 0.977 no
C83 . H831 . 0.968 no
C83 . H833 . 0.970 no
C85 . C86 . 1.397(7) yes
C85 . C90 . 1.367(7) yes
C86 . C87 . 1.381(7) yes
C86 . H861 . 0.940 no
C87 . C88 . 1.361(9) yes
C87 . H871 . 0.939 no
C88 . C89 . 1.339(9) yes
C88 . H881 . 0.931 no
C89 . C90 . 1.405(8) yes
C89 . H891 . 0.928 no
C90 . H901 . 0.943 no
C92 . C93 . 1.404(6) yes
C92 . C97 . 1.387(6) yes
C93 . C94 . 1.381(6) yes
C93 . H931 . 0.924 no
C94 . C95 . 1.376(7) yes
C94 . H941 . 0.937 no
C95 . C96 . 1.377(8) yes
C95 . H951 . 0.922 no
C96 . C97 . 1.389(7) yes
C96 . H961 . 0.926 no
C97 . H971 . 0.919 no
Cl98 . C1 . 1.793(9) yes
Cl100 . C1 . 1.804(10) yes
Cl102 . C1 . 1.713(7) yes
O104 . C105 . 1.396(5) yes
O104 . H1041 . 0.820 no
C105 . H1052 . 0.966 no
C105 . H1051 . 0.957 no
C105 . H1053 . 0.959 no
C1 . H11 . 1.004 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
C83 . H833 . O6 1_545 163 0.97 2.55 3.484(7) yes
O104 . H1041 . O91 . 168 0.82 1.96 2.764(7) yes
O19 . H191 . O104 2_556 158 0.81 1.78 2.557(7) yes
O15 . H151 . O19 . 178 0.82 1.85 2.664(7) yes
C1 . H11 . O22 1_655 128 1.00 2.40 3.117(7) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139190688
