#------------------------------------------------------------------------------
#$Date: 2017-10-14 21:27:35 +0200 (Sat 14 de Oct de 2017) $
#$Revision: 202017 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/41/7204191.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_7204191
loop_
_publ_author_name
'Jurečka, Petr'
'Vojtíšek, Pavel'
'Novotný, Karel'
'Rohovec, Jan'
'Lukeš, Ivan'
_publ_section_title
;
 Synthesis, characterisation and extraction behaviour of
 calix[4]arene-based phosphonic acidsElectronic supplementary
 information (ESI) available: Tables S1--S3 and Figs. S1 and S2. See
 http://www.rsc.org/suppdata/p2/b1/b105489a/
;
_journal_issue                   7
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              1370
_journal_paper_doi               10.1039/b105489a
_journal_year                    2002
_chemical_formula_sum            'C58 H86 O10 P2'
_chemical_formula_weight         1005.21
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.455(16)
_cell_angle_beta                 93.036(18)
_cell_angle_gamma                93.847(15)
_cell_formula_units_Z            2
_cell_length_a                   11.994(2)
_cell_length_b                   12.123(2)
_cell_length_c                   21.235(5)
_cell_measurement_reflns_used    'all data (CCD)'
_cell_measurement_temperature    180(1)
_cell_measurement_theta_max      22.98
_cell_measurement_theta_min      0.98
_cell_volume                     3001.0(10)
_computing_cell_refinement       'KUMA  (Poland)'
_computing_data_collection       'KUMA  (Poland)'
_computing_data_reduction        'KUMA  (Poland)'
_computing_molecular_graphics    'PLATON-92 (Spek, 1992)'
_computing_publication_material  WORD
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(1)
_diffrn_detector_area_resol_mean '16.7 pixels/mm'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'KUMA (Poland)'
_diffrn_measurement_method       '.omega.-scan (0.5.degree)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8325
_diffrn_reflns_theta_full        22.98
_diffrn_reflns_theta_max         22.98
_diffrn_reflns_theta_min         0.98
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         1.445
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.565
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         8323
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.565
_refine_ls_R_factor_all          0.1578
_refine_ls_R_factor_gt           0.1241
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3681
_refine_ls_wR_factor_ref         0.3884
_reflns_number_gt                5692
_reflns_number_total             8323
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b105489a.txt
_cod_data_source_block           end3a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value '---' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7204191
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.46169(16) 0.19465(17) 0.24771(12) 0.0549(7) Uani 1 1 d . . .
P2 P -0.05921(18) -0.02068(17) 0.24347(13) 0.0598(7) Uani 1 1 d . . .
O1 O 0.2390(3) 0.4253(3) 0.3282(2) 0.0306(10) Uani 1 1 d . . .
O2 O 0.0221(4) 0.3425(4) 0.3193(2) 0.0428(12) Uani 1 1 d . . .
H2AO H 0.0819 0.3543 0.3412 0.064 Uiso 1 1 calc R . .
O3 O -0.0029(3) 0.2828(3) 0.1726(2) 0.0315(10) Uani 1 1 d . . .
O4 O 0.2064(3) 0.3836(3) 0.1842(2) 0.0367(11) Uani 1 1 d . . .
H4AO H 0.1565 0.3395 0.1628 0.055 Uiso 1 1 calc R . .
O11 O 0.5366(5) 0.2899(6) 0.2736(4) 0.101(3) Uani 1 1 d . . .
O12 O 0.4854(5) 0.0790(6) 0.2664(4) 0.083(2) Uani 1 1 d . . .
O13 O 0.4586(8) 0.1552(6) 0.1733(4) 0.110(3) Uani 1 1 d . . .
O21 O -0.1672(6) -0.0238(6) 0.2124(5) 0.110(3) Uani 1 1 d . . .
O22 O -0.0020(5) -0.1293(4) 0.2363(3) 0.080(2) Uani 1 1 d . . .
O23 O -0.0631(7) 0.0067(7) 0.3206(4) 0.104(2) Uani 1 1 d . . .
C1 C 0.2985(5) 0.5657(5) 0.1925(3) 0.0263(13) Uani 1 1 d . . .
C2 C 0.3669(5) 0.5542(5) 0.2526(3) 0.0285(14) Uani 1 1 d . . .
H2A H 0.4414 0.5912 0.2535 0.034 Uiso 1 1 calc R . .
H2B H 0.3742 0.4747 0.2517 0.034 Uiso 1 1 calc R . .
C3 C 0.3101(5) 0.6079(5) 0.3132(3) 0.0275(14) Uani 1 1 d . . .
C4 C 0.3179(5) 0.7233(5) 0.3346(3) 0.0367(16) Uani 1 1 d . . .
H4A H 0.3634 0.7673 0.3138 0.044 Uiso 1 1 calc R . .
C5 C 0.2596(6) 0.7781(6) 0.3867(4) 0.0446(18) Uani 1 1 d . . .
C6 C 0.1933(6) 0.7109(5) 0.4163(3) 0.0366(16) Uani 1 1 d . . .
H6 H 0.1534 0.7457 0.4505 0.044 Uiso 1 1 calc R . .
C7 C 0.1827(5) 0.5924(5) 0.3977(3) 0.0285(14) Uani 1 1 d . . .
C8 C 0.1036(5) 0.5233(5) 0.4288(3) 0.0283(14) Uani 1 1 d . . .
H8A H 0.1020 0.5593 0.4742 0.034 Uiso 1 1 calc R . .
H8B H 0.1305 0.4488 0.4262 0.034 Uiso 1 1 calc R . .
C9 C -0.0139(5) 0.5103(5) 0.3971(3) 0.0258(13) Uani 1 1 d . . .
C10 C -0.0909(5) 0.5894(6) 0.4188(3) 0.0382(16) Uani 1 1 d . . .
H10 H -0.0693 0.6480 0.4543 0.046 Uiso 1 1 calc R . .
C11 C -0.1981(6) 0.5843(7) 0.3896(3) 0.0466(19) Uani 1 1 d . . .
C12 C -0.2278(5) 0.4959(6) 0.3380(3) 0.0375(16) Uani 1 1 d . . .
H12 H -0.3001 0.4895 0.3187 0.045 Uiso 1 1 calc R . .
C13 C -0.1548(5) 0.4147(5) 0.3130(3) 0.0264(13) Uani 1 1 d . . .
C14 C -0.1892(5) 0.3267(5) 0.2515(3) 0.0286(14) Uani 1 1 d . . .
H14A H -0.1447 0.2622 0.2494 0.034 Uiso 1 1 calc R . .
H14B H -0.2673 0.3003 0.2516 0.034 Uiso 1 1 calc R . .
C15 C -0.1724(5) 0.3765(5) 0.1935(3) 0.0257(13) Uani 1 1 d . . .
C16 C -0.2489(5) 0.4475(5) 0.1747(3) 0.0305(14) Uani 1 1 d . . .
H16 H -0.3143 0.4571 0.1962 0.037 Uiso 1 1 calc R . .
C17 C -0.2319(5) 0.5028(5) 0.1267(3) 0.0332(15) Uani 1 1 d . . .
C18 C -0.1325(5) 0.4905(5) 0.0957(3) 0.0276(14) Uani 1 1 d . . .
H18 H -0.1182 0.5314 0.0643 0.033 Uiso 1 1 calc R . .
C19 C -0.0534(5) 0.4181(5) 0.1107(3) 0.0234(13) Uani 1 1 d . . .
C20 C 0.0547(5) 0.4066(5) 0.0771(3) 0.0252(13) Uani 1 1 d . . .
H20A H 0.0407 0.4126 0.0326 0.030 Uiso 1 1 calc R . .
H20B H 0.0799 0.3321 0.0766 0.030 Uiso 1 1 calc R . .
C21 C 0.1468(4) 0.4964(5) 0.1098(3) 0.0225(13) Uani 1 1 d . . .
C22 C 0.1638(5) 0.5969(5) 0.0885(3) 0.0273(14) Uani 1 1 d . . .
H22 H 0.1175 0.6076 0.0541 0.033 Uiso 1 1 calc R . .
C23 C 0.2460(5) 0.6811(5) 0.1161(3) 0.0306(14) Uani 1 1 d . . .
C24 C 0.3125(5) 0.6620(5) 0.1687(3) 0.0268(13) Uani 1 1 d . . .
H24 H 0.3686 0.7173 0.1882 0.032 Uiso 1 1 calc R . .
C25 C 0.2153(5) 0.4805(5) 0.1612(3) 0.0250(13) Uani 1 1 d . . .
C26 C 0.2452(5) 0.5436(5) 0.3466(3) 0.0256(13) Uani 1 1 d . . .
C27 C -0.0483(5) 0.4237(5) 0.3440(3) 0.0272(14) Uani 1 1 d . . .
C28 C -0.0766(5) 0.3597(5) 0.1584(3) 0.0264(14) Uani 1 1 d . . .
C30 C 0.2721(8) 0.9071(6) 0.4095(4) 0.063(2) Uani 1 1 d . . .
C31 C 0.1738(11) 0.9500(8) 0.4408(8) 0.127(5) Uani 1 1 d . . .
H31A H 0.1077 0.9190 0.4136 0.191 Uiso 1 1 calc R . .
H31B H 0.1788 1.0312 0.4478 0.191 Uiso 1 1 calc R . .
H31C H 0.1701 0.9282 0.4815 0.191 Uiso 1 1 calc R . .
C32 C 0.3799(11) 0.9436(9) 0.4415(11) 0.229(13) Uani 1 1 d . . .
H32A H 0.4364 0.9099 0.4150 0.343 Uiso 1 1 calc R . .
H32B H 0.3846 0.9210 0.4821 0.343 Uiso 1 1 calc R . .
H32C H 0.3914 1.0247 0.4489 0.343 Uiso 1 1 calc R . .
C33 C 0.2566(15) 0.9616(9) 0.3485(7) 0.139(6) Uani 1 1 d . . .
H33A H 0.1843 0.9362 0.3268 0.208 Uiso 1 1 calc R . .
H33B H 0.3137 0.9388 0.3195 0.208 Uiso 1 1 calc R . .
H33C H 0.2625 1.0427 0.3623 0.208 Uiso 1 1 calc R . .
C40 C -0.2775(8) 0.6756(9) 0.4142(4) 0.080(3) Uani 1 1 d . . .
C41 C -0.2199(13) 0.7962(10) 0.4017(7) 0.126(5) Uani 1 1 d . . .
H41A H -0.1478 0.8135 0.4249 0.189 Uiso 1 1 calc R . .
H41B H -0.2671 0.8560 0.4166 0.189 Uiso 1 1 calc R . .
H41C H -0.2115 0.7892 0.3563 0.189 Uiso 1 1 calc R . .
C42 C -0.3747(12) 0.6726(13) 0.3742(6) 0.152(7) Uani 1 1 d . . .
H42A H -0.3566 0.6570 0.3299 0.227 Uiso 1 1 calc R . .
H42B H -0.4063 0.7445 0.3846 0.227 Uiso 1 1 calc R . .
H42C H -0.4280 0.6142 0.3809 0.227 Uiso 1 1 calc R . .
C43 C -0.2761(9) 0.7048(9) 0.4836(4) 0.080(3) Uani 1 1 d . . .
H43A H -0.2013 0.7035 0.5017 0.121 Uiso 1 1 calc R . .
H43B H -0.3251 0.6510 0.4982 0.121 Uiso 1 1 calc R . .
H43C H -0.3011 0.7793 0.4972 0.121 Uiso 1 1 calc R . .
C50 C -0.3249(7) 0.5769(7) 0.1066(4) 0.056(2) Uani 1 1 d . . .
C51 C -0.4367(7) 0.5020(8) 0.0901(5) 0.071(3) Uani 1 1 d . . .
H51A H -0.4553 0.4711 0.1266 0.107 Uiso 1 1 calc R . .
H51B H -0.4290 0.4413 0.0536 0.107 Uiso 1 1 calc R . .
H51C H -0.4951 0.5471 0.0800 0.107 Uiso 1 1 calc R . .
C52 C -0.3437(8) 0.6704(7) 0.1640(5) 0.068(2) Uani 1 1 d . . .
H52A H -0.3581 0.6382 0.2006 0.103 Uiso 1 1 calc R . .
H52B H -0.4068 0.7096 0.1538 0.103 Uiso 1 1 calc R . .
H52C H -0.2782 0.7226 0.1741 0.103 Uiso 1 1 calc R . .
C53 C -0.2958(4) 0.6225(4) 0.0483(3) 0.098(4) Uani 1 1 d . . .
H53A H -0.3541 0.6671 0.0376 0.147 Uiso 1 1 calc R . .
H53B H -0.2885 0.5605 0.0125 0.147 Uiso 1 1 calc R . .
H53C H -0.2263 0.6688 0.0579 0.147 Uiso 1 1 calc R . .
C60 C 0.2658(4) 0.7903(4) 0.0926(3) 0.0399(16) Uani 1 1 d R . .
C61 C 0.3799(4) 0.7944(4) 0.0655(3) 0.097(4) Uani 1 1 d R . .
H61A H 0.4359 0.7831 0.0970 0.145 Uiso 1 1 calc R . .
H61B H 0.3959 0.8669 0.0552 0.145 Uiso 1 1 calc R . .
H61C H 0.3802 0.7358 0.0270 0.145 Uiso 1 1 calc R . .
C62 C 0.2673(10) 0.8938(6) 0.1523(5) 0.081(3) Uani 1 1 d . . .
H62A H 0.3271 0.8892 0.1833 0.122 Uiso 1 1 calc R . .
H62B H 0.1972 0.8920 0.1720 0.122 Uiso 1 1 calc R . .
H62C H 0.2787 0.9633 0.1379 0.122 Uiso 1 1 calc R . .
C63 C 0.1730(5) 0.8050(5) 0.0447(3) 0.085(3) Uani 1 1 d . . .
H63A H 0.1021 0.7991 0.0633 0.128 Uiso 1 1 calc R . .
H63B H 0.1732 0.7470 0.0060 0.128 Uiso 1 1 calc R . .
H63C H 0.1846 0.8781 0.0346 0.128 Uiso 1 1 calc R . .
C70 C 0.3316(5) 0.3805(5) 0.3628(3) 0.0521(19) Uani 1 1 d R . .
H70A H 0.4037 0.4050 0.3497 0.063 Uiso 1 1 calc R . .
H70B H 0.3301 0.4073 0.4092 0.063 Uiso 1 1 calc R . .
C71 C 0.3124(7) 0.2551(6) 0.3447(4) 0.053(2) Uani 1 1 d . . .
H71A H 0.2383 0.2327 0.3561 0.064 Uiso 1 1 calc R . .
H71B H 0.3666 0.2223 0.3693 0.064 Uiso 1 1 calc R . .
C72 C 0.3228(6) 0.2059(7) 0.2689(5) 0.062(2) Uani 1 1 d . . .
H72A H 0.2874 0.2550 0.2448 0.074 Uiso 1 1 calc R . .
H72B H 0.2825 0.1316 0.2565 0.074 Uiso 1 1 calc R . .
C73 C 0.5919(9) 0.0321(11) 0.2603(8) 0.123(5) Uani 1 1 d . . .
H73A H 0.6081 0.0164 0.2151 0.147 Uiso 1 1 calc R . .
H73B H 0.6493 0.0881 0.2839 0.147 Uiso 1 1 calc R . .
C74 C 0.5977(9) -0.0670(10) 0.2830(7) 0.109(4) Uani 1 1 d . . .
H74A H 0.6723 -0.0908 0.2802 0.163 Uiso 1 1 calc R . .
H74B H 0.5460 -0.1253 0.2573 0.163 Uiso 1 1 calc R . .
H74C H 0.5786 -0.0532 0.3273 0.163 Uiso 1 1 calc R . .
C75 C 0.4640(16) 0.2352(14) 0.1351(7) 0.164(8) Uani 1 1 d . . .
H75A H 0.5390 0.2427 0.1208 0.197 Uiso 1 1 calc R . .
H75B H 0.4475 0.3083 0.1603 0.197 Uiso 1 1 calc R . .
C76 C 0.372(3) 0.195(3) 0.0706(13) 0.33(2) Uani 1 1 d . . .
H76A H 0.3730 0.2530 0.0458 0.497 Uiso 1 1 calc R . .
H76B H 0.2977 0.1849 0.0848 0.497 Uiso 1 1 calc R . .
H76C H 0.3910 0.1256 0.0442 0.497 Uiso 1 1 calc R . .
C80 C -0.0384(7) 0.1639(6) 0.1339(4) 0.053(2) Uani 1 1 d . . .
H80A H -0.1138 0.1405 0.1428 0.063 Uiso 1 1 calc R . .
H80B H -0.0368 0.1610 0.0879 0.063 Uiso 1 1 calc R . .
C81 C 0.0443(8) 0.0876(7) 0.1545(4) 0.065(2) Uani 1 1 d . . .
H81A H 0.1192 0.1151 0.1468 0.078 Uiso 1 1 calc R . .
H81B H 0.0289 0.0120 0.1276 0.078 Uiso 1 1 calc R . .
C82 C 0.0418(7) 0.0803(7) 0.2264(5) 0.068(3) Uani 1 1 d . . .
H82A H 0.0283 0.1543 0.2516 0.082 Uiso 1 1 calc R . .
H82B H 0.1153 0.0627 0.2408 0.082 Uiso 1 1 calc R . .
C83 C -0.0405(12) -0.2371(9) 0.2331(9) 0.135(6) Uani 1 1 d . . .
H83A H -0.1108 -0.2329 0.2537 0.162 Uiso 1 1 calc R . .
H83B H -0.0596 -0.2696 0.1876 0.162 Uiso 1 1 calc R . .
C84 C 0.0128(8) -0.3146(7) 0.2553(4) 0.067(2) Uani 1 1 d . . .
H84A H -0.0300 -0.3866 0.2425 0.100 Uiso 1 1 calc R . .
H84B H 0.0221 -0.2932 0.3016 0.100 Uiso 1 1 calc R . .
H84C H 0.0850 -0.3202 0.2379 0.100 Uiso 1 1 calc R . .
C85 C -0.1200(12) 0.0954(11) 0.3555(6) 0.111(4) Uani 1 1 d . . .
H85A H -0.1878 0.0642 0.3702 0.133 Uiso 1 1 calc R . .
H85B H -0.1413 0.1449 0.3273 0.133 Uiso 1 1 calc R . .
C86 C -0.0476(13) 0.1631(14) 0.4128(7) 0.135(5) Uani 1 1 d . . .
H86A H -0.0877 0.2239 0.4353 0.203 Uiso 1 1 calc R . .
H86B H 0.0197 0.1939 0.3983 0.203 Uiso 1 1 calc R . .
H86C H -0.0287 0.1148 0.4415 0.203 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 P1 O13 114.3(5) . . ?
O11 P1 O12 118.1(5) . . ?
O13 P1 O12 98.8(4) . . ?
O11 P1 C72 115.7(4) . . ?
O13 P1 C72 107.5(5) . . ?
O12 P1 C72 100.3(4) . . ?
O21 P2 O22 118.7(4) . . ?
O21 P2 O23 111.5(5) . . ?
O22 P2 O23 97.7(4) . . ?
O21 P2 C82 115.5(4) . . ?
O22 P2 C82 105.5(4) . . ?
O23 P2 C82 105.9(5) . . ?
C26 O1 C70 110.3(4) . . ?
C27 O2 H2AO 109.5 . . ?
C28 O3 C80 110.8(4) . . ?
C25 O4 H4AO 109.5 . . ?
C73 O12 P1 122.9(6) . . ?
C75 O13 P1 119.8(9) . . ?
C83 O22 P2 132.6(8) . . ?
C85 O23 P2 123.6(8) . . ?
C24 C1 C25 118.1(5) . . ?
C24 C1 C2 120.6(5) . . ?
C25 C1 C2 121.3(5) . . ?
C1 C2 C3 110.1(5) . . ?
C1 C2 H2A 109.6 . . ?
C3 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
C3 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C4 C3 C26 117.7(6) . . ?
C4 C3 C2 120.1(5) . . ?
C26 C3 C2 122.1(5) . . ?
C3 C4 C5 122.6(6) . . ?
C3 C4 H4A 118.7 . . ?
C5 C4 H4A 118.7 . . ?
C6 C5 C4 117.3(6) . . ?
C6 C5 C30 121.9(7) . . ?
C4 C5 C30 120.8(7) . . ?
C5 C6 C7 123.2(6) . . ?
C5 C6 H6 118.4 . . ?
C7 C6 H6 118.4 . . ?
C26 C7 C6 116.5(6) . . ?
C26 C7 C8 122.4(5) . . ?
C6 C7 C8 121.0(6) . . ?
C7 C8 C9 112.1(5) . . ?
C7 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C27 C9 C10 117.2(5) . . ?
C27 C9 C8 122.1(5) . . ?
C10 C9 C8 120.6(5) . . ?
C11 C10 C9 123.0(6) . . ?
C11 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
C12 C11 C10 117.0(6) . . ?
C12 C11 C40 122.4(6) . . ?
C10 C11 C40 120.6(6) . . ?
C11 C12 C13 123.2(6) . . ?
C11 C12 H12 118.4 . . ?
C13 C12 H12 118.4 . . ?
C27 C13 C12 117.4(5) . . ?
C27 C13 C14 122.2(5) . . ?
C12 C13 C14 120.3(5) . . ?
C15 C14 C13 110.2(5) . . ?
C15 C14 H14A 109.6 . . ?
C13 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
C13 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C16 C15 C28 117.4(5) . . ?
C16 C15 C14 120.8(5) . . ?
C28 C15 C14 121.6(5) . . ?
C17 C16 C15 122.9(6) . . ?
C17 C16 H16 118.6 . . ?
C15 C16 H16 118.6 . . ?
C16 C17 C18 118.4(6) . . ?
C16 C17 C50 119.6(6) . . ?
C18 C17 C50 122.0(6) . . ?
C17 C18 C19 121.8(5) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C28 C19 C18 117.6(5) . . ?
C28 C19 C20 121.1(5) . . ?
C18 C19 C20 121.2(5) . . ?
C19 C20 C21 112.5(4) . . ?
C19 C20 H20A 109.1 . . ?
C21 C20 H20A 109.1 . . ?
C19 C20 H20B 109.1 . . ?
C21 C20 H20B 109.1 . . ?
H20A C20 H20B 107.8 . . ?
C25 C21 C22 118.6(5) . . ?
C25 C21 C20 121.1(5) . . ?
C22 C21 C20 120.3(5) . . ?
C23 C22 C21 123.0(5) . . ?
C23 C22 H22 118.5 . . ?
C21 C22 H22 118.5 . . ?
C22 C23 C24 116.5(5) . . ?
C22 C23 C60 123.3(5) . . ?
C24 C23 C60 120.3(5) . . ?
C1 C24 C23 123.2(6) . . ?
C1 C24 H24 118.4 . . ?
C23 C24 H24 118.4 . . ?
O4 C25 C21 122.5(5) . . ?
O4 C25 C1 116.8(5) . . ?
C21 C25 C1 120.7(5) . . ?
C3 C26 O1 119.7(5) . . ?
C3 C26 C7 122.6(5) . . ?
O1 C26 C7 117.7(5) . . ?
O2 C27 C9 121.1(5) . . ?
O2 C27 C13 116.8(5) . . ?
C9 C27 C13 122.1(5) . . ?
C19 C28 O3 119.5(5) . . ?
C19 C28 C15 121.6(5) . . ?
O3 C28 C15 118.9(5) . . ?
C32 C30 C31 118.7(11) . . ?
C32 C30 C5 110.5(8) . . ?
C31 C30 C5 111.7(7) . . ?
C32 C30 C33 109.6(13) . . ?
C31 C30 C33 96.5(11) . . ?
C5 C30 C33 108.6(7) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C42 C40 C43 122.6(9) . . ?
C42 C40 C11 115.1(7) . . ?
C43 C40 C11 112.6(7) . . ?
C42 C40 C41 95.9(11) . . ?
C43 C40 C41 99.1(9) . . ?
C11 C40 C41 106.8(8) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C53 C50 C52 112.1(7) . . ?
C53 C50 C51 108.7(6) . . ?
C52 C50 C51 106.3(7) . . ?
C53 C50 C17 111.8(6) . . ?
C52 C50 C17 109.1(6) . . ?
C51 C50 C17 108.5(6) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C63 C60 C61 112.3(3) . . ?
C63 C60 C23 112.1(5) . . ?
C61 C60 C23 109.5(3) . . ?
C63 C60 C62 106.8(5) . . ?
C61 C60 C62 107.2(5) . . ?
C23 C60 C62 108.8(5) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C71 C70 O1 106.3(5) . . ?
C71 C70 H70A 110.5 . . ?
O1 C70 H70A 110.5 . . ?
C71 C70 H70B 110.5 . . ?
O1 C70 H70B 110.5 . . ?
H70A C70 H70B 108.7 . . ?
C70 C71 C72 112.3(6) . . ?
C70 C71 H71A 109.1 . . ?
C72 C71 H71A 109.1 . . ?
C70 C71 H71B 109.1 . . ?
C72 C71 H71B 109.1 . . ?
H71A C71 H71B 107.9 . . ?
C71 C72 P1 113.5(6) . . ?
C71 C72 H72A 108.9 . . ?
P1 C72 H72A 108.9 . . ?
C71 C72 H72B 108.9 . . ?
P1 C72 H72B 108.9 . . ?
H72A C72 H72B 107.7 . . ?
C74 C73 O12 113.9(10) . . ?
C74 C73 H73A 108.8 . . ?
O12 C73 H73A 108.8 . . ?
C74 C73 H73B 108.8 . . ?
O12 C73 H73B 108.8 . . ?
H73A C73 H73B 107.7 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O13 C75 C76 110.2(14) . . ?
O13 C75 H75A 109.6 . . ?
C76 C75 H75A 109.6 . . ?
O13 C75 H75B 109.6 . . ?
C76 C75 H75B 109.6 . . ?
H75A C75 H75B 108.1 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C81 C80 O3 106.3(6) . . ?
C81 C80 H80A 110.5 . . ?
O3 C80 H80A 110.5 . . ?
C81 C80 H80B 110.5 . . ?
O3 C80 H80B 110.5 . . ?
H80A C80 H80B 108.7 . . ?
C80 C81 C82 114.1(7) . . ?
C80 C81 H81A 108.7 . . ?
C82 C81 H81A 108.7 . . ?
C80 C81 H81B 108.7 . . ?
C82 C81 H81B 108.7 . . ?
H81A C81 H81B 107.6 . . ?
C81 C82 P2 115.9(6) . . ?
C81 C82 H82A 108.3 . . ?
P2 C82 H82A 108.3 . . ?
C81 C82 H82B 108.3 . . ?
P2 C82 H82B 108.3 . . ?
H82A C82 H82B 107.4 . . ?
C84 C83 O22 126.6(12) . . ?
C84 C83 H83A 105.7 . . ?
O22 C83 H83A 105.7 . . ?
C84 C83 H83B 105.7 . . ?
O22 C83 H83B 105.7 . . ?
H83A C83 H83B 106.1 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O23 C85 C86 111.1(12) . . ?
O23 C85 H85A 109.4 . . ?
C86 C85 H85A 109.4 . . ?
O23 C85 H85B 109.4 . . ?
C86 C85 H85B 109.4 . . ?
H85A C85 H85B 108.0 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O11 1.407(7) . ?
P1 O13 1.547(8) . ?
P1 O12 1.576(6) . ?
P1 C72 1.755(8) . ?
P2 O21 1.417(7) . ?
P2 O22 1.508(6) . ?
P2 O23 1.602(8) . ?
P2 C82 1.771(9) . ?
O1 C26 1.398(7) . ?
O1 C70 1.494(7) . ?
O2 C27 1.376(7) . ?
O2 H2AO 0.8200 . ?
O3 C28 1.394(7) . ?
O3 C80 1.518(8) . ?
O4 C25 1.366(7) . ?
O4 H4AO 0.8200 . ?
O12 C73 1.433(11) . ?
O13 C75 1.392(15) . ?
O22 C83 1.343(12) . ?
O23 C85 1.407(13) . ?
C1 C24 1.374(8) . ?
C1 C25 1.414(8) . ?
C1 C2 1.518(8) . ?
C2 C3 1.527(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.370(9) . ?
C3 C26 1.391(8) . ?
C4 C5 1.408(10) . ?
C4 H4A 0.9300 . ?
C5 C6 1.370(10) . ?
C5 C30 1.529(10) . ?
C6 C7 1.401(9) . ?
C6 H6 0.9300 . ?
C7 C26 1.399(8) . ?
C7 C8 1.497(8) . ?
C8 C9 1.512(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C27 1.389(8) . ?
C9 C10 1.399(8) . ?
C10 C11 1.390(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.370(9) . ?
C11 C40 1.532(10) . ?
C12 C13 1.399(9) . ?
C12 H12 0.9300 . ?
C13 C27 1.392(8) . ?
C13 C14 1.515(8) . ?
C14 C15 1.502(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.398(8) . ?
C15 C28 1.404(8) . ?
C16 C17 1.352(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.393(9) . ?
C17 C50 1.576(9) . ?
C18 C19 1.404(8) . ?
C18 H18 0.9300 . ?
C19 C28 1.386(8) . ?
C19 C20 1.512(8) . ?
C20 C21 1.524(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C25 1.385(8) . ?
C21 C22 1.395(8) . ?
C22 C23 1.380(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.406(8) . ?
C23 C60 1.520(7) . ?
C24 H24 0.9300 . ?
C30 C32 1.424(14) . ?
C30 C31 1.455(15) . ?
C30 C33 1.584(15) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C40 C42 1.399(13) . ?
C40 C43 1.440(12) . ?
C40 C41 1.654(17) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C50 C53 1.507(9) . ?
C50 C52 1.513(11) . ?
C50 C51 1.548(12) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C60 C63 1.513(7) . ?
C60 C61 1.5151 . ?
C60 C62 1.578(11) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C70 C71 1.484(9) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C71 C72 1.606(12) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C73 C74 1.392(14) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 C76 1.68(3) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C80 C81 1.511(11) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C81 C82 1.550(13) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C83 C84 1.325(13) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C85 C86 1.508(18) . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 10463141
