#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:57:54 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179548 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/17/4501740.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_4501740
loop_
_publ_author_name
'Clark, Thomas E.'
'Martin, Adam'
'Makha, Mohamed'
'Sobolev, Alexandre N.'
'Su, Dian'
'Rohrs, Henry W.'
'Gross, Michael L.'
'Raston, Colin L.'
_publ_section_title
;
 Layered Calcium Structures of p-Phosphonic Acid O-Methyl-Calix[6]arene.
;
_journal_issue                   7
_journal_name_full               'Crystal growth & design'
_journal_page_first              3211
_journal_page_last               3217
_journal_paper_doi               10.1021/cg1003484
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C48 H54 O24 P6, 4(H N O3), 6(H2 O)'
_chemical_formula_sum            'C48 H70 N4 O42 P6'
_chemical_formula_weight         1560.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.447(3)
_cell_angle_beta                 94.212(3)
_cell_angle_gamma                108.695(3)
_cell_formula_units_Z            1
_cell_length_a                   12.182(2)
_cell_length_b                   12.332(2)
_cell_length_c                   13.108(2)
_cell_measurement_temperature    100(2)
_cell_volume                     1664.9(5)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'XSeed (Barbour, 2001)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10181
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.270
_exptl_absorpt_correction_T_max  0.9866
_exptl_absorpt_correction_T_min  0.9355
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
Data were corrected for decay and absorption using the program SADABS
based on the method of R.H. Blessing (Acta Cryst. A51, 33-38, 1995).
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.072
_refine_diff_density_min         -0.801
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         5816
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0697
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+3.7000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1849
_refine_ls_wR_factor_ref         0.2030
_reflns_number_gt                4259
_reflns_number_total             5816
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg1003484_si_002.cif
_cod_data_source_block           tca020
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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_database_code               4501740
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 1.3317(3) 0.3258(3) 1.2323(3) 0.0347(7) Uani 1 1 d . . .
C11 C 1.2876(4) 0.2339(4) 1.2711(4) 0.0263(9) Uani 1 1 d . . .
C12 C 1.2291(4) 0.2600(4) 1.3594(3) 0.0259(9) Uani 1 1 d . . .
C13 C 1.1812(4) 0.1651(4) 1.3942(4) 0.0281(9) Uani 1 1 d . . .
H13 H 1.1408 0.1810 1.4545 0.034 Uiso 1 1 calc R . .
C14 C 1.1918(4) 0.0471(4) 1.3414(4) 0.0295(10) Uani 1 1 d . . .
C15 C 1.2509(4) 0.0240(4) 1.2517(4) 0.0303(10) Uani 1 1 d . . .
H15 H 1.2574 -0.0567 1.2149 0.036 Uiso 1 1 calc R . .
C16 C 1.2995(4) 0.1164(4) 1.2161(3) 0.0261(9) Uani 1 1 d . . .
C17 C 1.4546(5) 0.4118(5) 1.2838(5) 0.0525(14) Uani 1 1 d . . .
H171 H 1.4769 0.4723 1.2508 0.079 Uiso 1 1 calc R . .
H172 H 1.5057 0.3626 1.2690 0.079 Uiso 1 1 calc R . .
H173 H 1.4646 0.4590 1.3664 0.079 Uiso 1 1 calc R . .
P1 P 1.13065(11) -0.07698(11) 1.38312(11) 0.0330(3) Uani 1 1 d . . .
O11 O 1.0371(3) -0.1885(3) 1.2837(3) 0.0443(9) Uani 1 1 d . . .
O12 O 1.0902(3) -0.0262(3) 1.4936(3) 0.0408(8) Uani 1 1 d . . .
H12A H 1.0274 -0.0147 1.4803 0.061 Uiso 1 1 calc R . .
O13 O 1.2345(3) -0.1155(3) 1.4147(3) 0.0378(8) Uani 1 1 d . . .
H13A H 1.2439 -0.1683 1.3550 0.057 Uiso 1 1 calc R . .
C1 C 1.2182(4) 0.3889(4) 1.4179(4) 0.0283(9) Uani 1 1 d . . .
H11 H 1.1895 0.3958 1.4880 0.034 Uiso 1 1 calc R . .
H12 H 1.2981 0.4576 1.4410 0.034 Uiso 1 1 calc R . .
O2 O 0.9663(3) 0.2674(3) 1.3709(2) 0.0295(7) Uani 1 1 d . . .
C21 C 1.0110(4) 0.3505(4) 1.3225(3) 0.0263(9) Uani 1 1 d . . .
C22 C 0.9326(4) 0.3705(4) 1.2561(3) 0.0269(9) Uani 1 1 d . . .
C23 C 0.9792(4) 0.4460(4) 1.2015(4) 0.0289(10) Uani 1 1 d . . .
H23 H 0.9269 0.4566 1.1521 0.035 Uiso 1 1 calc R . .
C24 C 1.1026(4) 0.5060(4) 1.2194(4) 0.0282(9) Uani 1 1 d . . .
C25 C 1.1787(4) 0.4892(4) 1.2911(4) 0.0296(10) Uani 1 1 d . . .
H25 H 1.2623 0.5329 1.3055 0.036 Uiso 1 1 calc R . .
C26 C 1.1345(4) 0.4092(4) 1.3427(4) 0.0265(9) Uani 1 1 d . . .
C27 C 0.9371(5) 0.3258(5) 1.4790(4) 0.0408(12) Uani 1 1 d . . .
H271 H 0.9070 0.2619 1.5073 0.061 Uiso 1 1 calc R . .
H272 H 0.8760 0.3587 1.4689 0.061 Uiso 1 1 calc R . .
H273 H 1.0087 0.3964 1.5342 0.061 Uiso 1 1 calc R . .
P2 P 1.16703(11) 0.60058(11) 1.14906(10) 0.0311(3) Uani 1 1 d . . .
O21 O 1.2749(3) 0.7163(3) 1.2324(3) 0.0356(7) Uani 1 1 d . . .
O22 O 1.2003(3) 0.5194(3) 1.0414(3) 0.0425(8) Uani 1 1 d . . .
H22A H 1.2031 0.4540 1.0455 0.064 Uiso 1 1 calc R . .
O23 O 1.0736(3) 0.6406(3) 1.1029(3) 0.0383(8) Uani 1 1 d . . .
H23A H 1.0595 0.6950 1.1578 0.057 Uiso 1 1 calc R . .
C2 C 0.7984(4) 0.3156(4) 1.2456(4) 0.0314(10) Uani 1 1 d . . .
H21 H 0.7818 0.2595 1.2843 0.038 Uiso 1 1 calc R . .
H22 H 0.7732 0.3870 1.2867 0.038 Uiso 1 1 calc R . .
O3 O 0.7926(3) 0.0746(3) 1.1039(3) 0.0374(8) Uani 1 1 d . . .
C31 C 0.7214(4) 0.1182(4) 1.0565(4) 0.0284(9) Uani 1 1 d . . .
C32 C 0.6439(4) 0.0399(4) 0.9483(4) 0.0278(9) Uani 1 1 d . . .
C33 C 0.5717(4) 0.0891(4) 0.9086(4) 0.0283(9) Uani 1 1 d . . .
H33 H 0.5171 0.0370 0.8362 0.034 Uiso 1 1 calc R . .
C34 C 0.5779(4) 0.2136(4) 0.9726(4) 0.0277(9) Uani 1 1 d . . .
C35 C 0.6536(4) 0.2881(4) 1.0819(4) 0.0287(9) Uani 1 1 d . . .
H35 H 0.6569 0.3719 1.1267 0.034 Uiso 1 1 calc R . .
C36 C 0.7238(4) 0.2402(4) 1.1250(4) 0.0274(9) Uani 1 1 d . . .
C37 C 0.8953(5) 0.0688(5) 1.0579(5) 0.0478(13) Uani 1 1 d . . .
H371 H 0.9395 0.0363 1.0961 0.072 Uiso 1 1 calc R . .
H372 H 0.9467 0.1547 1.0706 0.072 Uiso 1 1 calc R . .
H373 H 0.8696 0.0116 0.9757 0.072 Uiso 1 1 calc R . .
P3 P 0.49031(11) 0.27689(11) 0.91612(10) 0.0313(3) Uani 1 1 d . . .
O31 O 0.5165(3) 0.4108(3) 1.0054(3) 0.0474(9) Uani 1 1 d . . .
O32 O 0.5190(3) 0.2653(3) 0.8002(3) 0.0392(8) Uani 1 1 d . . .
H32A H 0.5904 0.2736 0.8025 0.059 Uiso 1 1 calc R . .
O33 O 0.3568(3) 0.1976(3) 0.8927(3) 0.0395(8) Uani 1 1 d . . .
H33A H 0.3341 0.1373 0.8262 0.059 Uiso 1 1 calc R . .
C3 C 0.6328(4) -0.0958(4) 0.8796(4) 0.0321(10) Uani 1 1 d . . .
H31 H 0.5474 -0.1504 0.8452 0.039 Uiso 1 1 calc R . .
H32 H 0.6617 -0.1252 0.9323 0.039 Uiso 1 1 calc R . .
N1A N 0.5521(5) 0.1912(9) 0.4184(6) 0.086(2) Uani 1 1 d . . .
O11A O 0.5132(5) 0.2658(5) 0.4994(5) 0.0937(16) Uani 1 1 d . . .
H11A H 0.4903 0.2316 0.5422 0.141 Uiso 1 1 calc R . .
O12A O 0.5189(6) 0.0764(7) 0.4052(5) 0.1056(19) Uani 1 1 d . . .
O13A O 0.6038(5) 0.2304(9) 0.3634(7) 0.150(3) Uani 1 1 d . . .
N1B N 0.2407(7) 0.3458(9) 0.7362(8) 0.0394(14) Uiso 0.50 1 d PD A 1
O11B O 0.1775(12) 0.2377(11) 0.7462(11) 0.079(2) Uiso 0.50 1 d PD A 1
H11B H 0.1045 0.2235 0.7326 0.118 Uiso 0.50 1 calc PR A 1
O12B O 0.1877(8) 0.3841(9) 0.6860(8) 0.0564(15) Uiso 0.50 1 d PD A 1
O13B O 0.3462(8) 0.3754(10) 0.7539(9) 0.081(2) Uiso 0.50 1 d PD A 1
N1C N 0.2345(7) 0.3324(9) 0.7046(8) 0.0394(14) Uiso 0.50 1 d PD B 2
O11C O 0.1992(12) 0.2716(11) 0.7727(10) 0.079(2) Uiso 0.50 1 d PD B 2
H11C H 0.1246 0.2436 0.7616 0.118 Uiso 0.50 1 calc PR B 2
O12C O 0.1489(7) 0.3490(9) 0.6706(8) 0.0564(15) Uiso 0.50 1 d PD B 2
O13C O 0.3266(8) 0.3856(10) 0.6856(9) 0.081(2) Uiso 0.50 1 d PD B 2
O1W O 1.2139(4) 0.3119(4) 1.0289(3) 0.0507(9) Uani 1 1 d . . .
H1WA H 1.2539 0.3222 1.0903 0.076 Uiso 1 1 d . . .
H1WB H 1.2512 0.2885 0.9773 0.076 Uiso 1 1 d . . .
O2W O 0.3859(4) 0.1345(5) 0.5825(4) 0.0822(15) Uani 1 1 d . . .
H2WA H 0.3781 0.1793 0.6507 0.123 Uiso 1 1 d . . .
H2WB H 0.3129 0.0906 0.5414 0.123 Uiso 1 1 d . . .
O3W O 0.7707(4) -0.0014(3) 1.2910(3) 0.0558(10) Uani 1 1 d . . .
H3WA H 0.8132 0.0627 1.2823 0.084 Uiso 1 1 d . . .
H3WB H 0.8063 0.0049 1.3525 0.084 Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
N N 0.0061 0.0033 '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'
P P 0.1023 0.0942 '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_3
C11 O1 C17 115.8(4) .
C12 C11 O1 118.9(4) .
C12 C11 C16 122.4(4) .
O1 C11 C16 118.6(4) .
C11 C12 C13 118.3(4) .
C11 C12 C1 121.1(4) .
C13 C12 C1 120.6(4) .
C12 C13 C14 120.8(4) .
C13 C14 C15 119.3(4) .
C13 C14 P1 122.0(3) .
C15 C14 P1 118.7(3) .
C16 C15 C14 121.0(4) .
C15 C16 C11 118.2(4) .
C15 C16 C3 122.5(4) 2_757
C11 C16 C3 119.3(4) 2_757
O11 P1 O12 115.6(2) .
O11 P1 O13 110.10(19) .
O12 P1 O13 104.52(18) .
O11 P1 C14 108.2(2) .
O12 P1 C14 110.6(2) .
O13 P1 C14 107.55(19) .
C26 C1 C12 113.1(3) .
C21 O2 C27 114.4(3) .
C22 C21 C26 122.6(4) .
C22 C21 O2 119.7(4) .
C26 C21 O2 117.6(4) .
C21 C22 C23 118.6(4) .
C21 C22 C2 121.2(4) .
C23 C22 C2 120.1(4) .
C22 C23 C24 120.2(4) .
C25 C24 C23 119.6(4) .
C25 C24 P2 118.3(3) .
C23 C24 P2 122.1(3) .
C24 C25 C26 121.3(4) .
C21 C26 C25 117.4(4) .
C21 C26 C1 121.8(4) .
C25 C26 C1 120.8(4) .
O21 P2 O22 111.59(19) .
O21 P2 O23 111.45(18) .
O22 P2 O23 104.41(19) .
O21 P2 C24 108.96(19) .
O22 P2 C24 110.10(19) .
O23 P2 C24 110.3(2) .
C36 C2 C22 115.0(3) .
C31 O3 C37 115.4(3) .
O3 C31 C36 116.9(4) .
O3 C31 C32 121.3(4) .
C36 C31 C32 121.6(4) .
C33 C32 C31 117.8(4) .
C33 C32 C3 120.5(4) .
C31 C32 C3 121.6(4) .
C32 C33 C34 121.5(4) .
C33 C34 C35 119.3(4) .
C33 C34 P3 120.5(3) .
C35 C34 P3 120.2(3) .
C36 C35 C34 120.3(4) .
C35 C36 C31 119.3(4) .
C35 C36 C2 120.6(4) .
C31 C36 C2 120.0(4) .
O31 P3 O33 108.3(2) .
O31 P3 O32 115.5(2) .
O33 P3 O32 107.36(18) .
O31 P3 C34 107.3(2) .
O33 P3 C34 110.63(19) .
O32 P3 C34 107.66(19) .
C32 C3 C16 115.4(3) 2_757
O13A N1A O12A 125.8(10) .
O13A N1A O11A 119.5(10) .
O12A N1A O11A 114.5(6) .
O13B N1B O12B 123.9(10) .
O13B N1B O11B 115.4(10) .
O12B N1B O11B 118.2(10) .
O13C N1C O12C 115.4(10) .
O13C N1C O11C 137.1(10) .
O12C N1C O11C 106.5(9) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C11 1.393(5) .
O1 C17 1.445(6) .
C11 C12 1.386(6) .
C11 C16 1.401(6) .
C12 C13 1.393(6) .
C12 C1 1.521(6) .
C13 C14 1.395(6) .
C14 C15 1.404(6) .
C14 P1 1.787(4) .
C15 C16 1.378(6) .
C16 C3 1.533(6) 2_757
P1 O11 1.496(4) .
P1 O12 1.521(3) .
P1 O13 1.569(3) .
C1 C26 1.512(6) .
O2 C21 1.399(5) .
O2 C27 1.441(5) .
C21 C22 1.390(6) .
C21 C26 1.396(6) .
C22 C23 1.396(6) .
C22 C2 1.528(6) .
C23 C24 1.400(6) .
C24 C25 1.392(6) .
C24 P2 1.789(4) .
C25 C26 1.402(6) .
P2 O21 1.518(3) .
P2 O22 1.542(3) .
P2 O23 1.551(3) .
C2 C36 1.506(6) .
O3 C31 1.383(5) .
O3 C37 1.438(6) .
C31 C36 1.401(6) .
C31 C32 1.401(6) .
C32 C33 1.392(6) .
C32 C3 1.506(6) .
C33 C34 1.400(6) .
C34 C35 1.401(6) .
C34 P3 1.781(4) .
C35 C36 1.385(6) .
P3 O31 1.506(4) .
P3 O33 1.537(3) .
P3 O32 1.545(3) .
C3 C16 1.533(6) 2_757
N1A O13A 1.139(8) .
N1A O12A 1.275(9) .
N1A O11A 1.331(9) .
N1B O13B 1.194(7) .
N1B O12B 1.206(7) .
N1B O11B 1.372(9) .
N1C O13C 1.205(7) .
N1C O12C 1.212(7) .
N1C O11C 1.388(9) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O12 H12A O12 0.84 1.68 2.481(6) 158.6 2_758
O13 H13A O21 0.84 1.83 2.672(5) 175.0 1_545
O22 H22A O1W 0.84 1.73 2.558(5) 169.4 .
O23 H23A O11 0.84 1.81 2.653(5) 175.7 1_565
O32 H32A O21 0.84 1.71 2.532(4) 163.5 2_767
O33 H33A O3W 0.84 1.76 2.543(5) 154.8 2_657
O11A H11A O2W 0.84 1.72 2.501(7) 153.8 .
O11B H11B O11 0.84 1.61 2.450(14) 173.4 2_657
O11C H11C O11 0.84 1.83 2.661(14) 170.1 2_657
O1W H1WA O1 0.85 2.00 2.848(5) 172.6 .
O1W H1WB O33 0.85 2.07 2.870(5) 156.4 1_655
O2W H2WA O32 0.88 2.14 2.713(5) 122.0 .
O2W H2WB O13 0.87 2.23 2.847(6) 127.3 1_454
O3W H3WA O2 0.85 2.35 3.094(5) 146.0 .
O3W H3WA O3 0.85 2.40 2.954(5) 123.2 .
O3W H3WB O12 0.85 2.17 3.020(5) 175.7 2_758
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
C17 O1 C11 C12 93.7(5) .
C17 O1 C11 C16 -89.0(5) .
O1 C11 C12 C13 177.4(4) .
C16 C11 C12 C13 0.2(6) .
O1 C11 C12 C1 -3.2(6) .
C16 C11 C12 C1 179.7(4) .
C11 C12 C13 C14 0.0(6) .
C1 C12 C13 C14 -179.5(4) .
C12 C13 C14 C15 -0.5(7) .
C12 C13 C14 P1 -179.6(3) .
C13 C14 C15 C16 0.8(7) .
P1 C14 C15 C16 179.9(3) .
C14 C15 C16 C11 -0.6(7) .
C14 C15 C16 C3 178.5(4) 2_757
C12 C11 C16 C15 0.1(6) .
O1 C11 C16 C15 -177.1(4) .
C12 C11 C16 C3 -179.0(4) 2_757
O1 C11 C16 C3 3.8(6) 2_757
C13 C14 P1 O11 116.7(4) .
C15 C14 P1 O11 -62.3(4) .
C13 C14 P1 O12 -10.8(4) .
C15 C14 P1 O12 170.1(3) .
C13 C14 P1 O13 -124.3(4) .
C15 C14 P1 O13 56.6(4) .
C11 C12 C1 C26 70.5(5) .
C13 C12 C1 C26 -110.1(4) .
C27 O2 C21 C22 -85.4(5) .
C27 O2 C21 C26 95.3(5) .
C26 C21 C22 C23 4.2(6) .
O2 C21 C22 C23 -175.1(4) .
C26 C21 C22 C2 -173.7(4) .
O2 C21 C22 C2 7.0(6) .
C21 C22 C23 C24 -3.8(6) .
C2 C22 C23 C24 174.1(4) .
C22 C23 C24 C25 0.5(6) .
C22 C23 C24 P2 178.5(3) .
C23 C24 C25 C26 2.5(6) .
P2 C24 C25 C26 -175.5(3) .
C22 C21 C26 C25 -1.2(6) .
O2 C21 C26 C25 178.1(3) .
C22 C21 C26 C1 178.3(4) .
O2 C21 C26 C1 -2.4(6) .
C24 C25 C26 C21 -2.2(6) .
C24 C25 C26 C1 178.3(4) .
C12 C1 C26 C21 76.5(5) .
C12 C1 C26 C25 -104.1(5) .
C25 C24 P2 O21 -41.0(4) .
C23 C24 P2 O21 141.1(3) .
C25 C24 P2 O22 81.7(4) .
C23 C24 P2 O22 -96.3(4) .
C25 C24 P2 O23 -163.6(3) .
C23 C24 P2 O23 18.4(4) .
C21 C22 C2 C36 -128.4(4) .
C23 C22 C2 C36 53.7(5) .
C37 O3 C31 C36 -108.6(5) .
C37 O3 C31 C32 76.1(5) .
O3 C31 C32 C33 177.5(4) .
C36 C31 C32 C33 2.4(6) .
O3 C31 C32 C3 1.1(6) .
C36 C31 C32 C3 -174.0(4) .
C31 C32 C33 C34 1.5(6) .
C3 C32 C33 C34 178.0(4) .
C32 C33 C34 C35 -3.5(6) .
C32 C33 C34 P3 176.6(3) .
C33 C34 C35 C36 1.5(6) .
P3 C34 C35 C36 -178.5(3) .
C34 C35 C36 C31 2.3(6) .
C34 C35 C36 C2 -175.3(4) .
O3 C31 C36 C35 -179.6(4) .
C32 C31 C36 C35 -4.3(6) .
O3 C31 C36 C2 -2.0(6) .
C32 C31 C36 C2 173.3(4) .
C22 C2 C36 C35 -109.4(4) .
C22 C2 C36 C31 73.1(5) .
C33 C34 P3 O31 179.6(3) .
C35 C34 P3 O31 -0.4(4) .
C33 C34 P3 O33 61.6(4) .
C35 C34 P3 O33 -118.4(3) .
C33 C34 P3 O32 -55.4(4) .
C35 C34 P3 O32 124.6(3) .
C33 C32 C3 C16 82.7(5) 2_757
C31 C32 C3 C16 -100.9(5) 2_757
