#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:53:44 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180321 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/35/7153541.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7153541
loop_
_publ_author_name
'Cruz, Carla'
'Delgado, Rita'
'Drew, Michael G. B.'
'F�lix, V�tor'
_publ_section_title
;
 Supramolecular aggregates between carboxylate anions and an octaaza
 macrocyclic receptor
;
_journal_issue                   20
_journal_name_full               'Organic &  Biomolecular Chemistry'
_journal_page_first              2911
_journal_page_last               2918
_journal_paper_doi               10.1039/b412059k
_journal_volume                  2
_journal_year                    2004
_chemical_formula_moiety
;
(H6Me2[28]py2N6)(terephtalate)2([PF6]2.4H2O
;
_chemical_formula_sum            'C44 H70 F12 N8 O12 P2'
_chemical_formula_weight         1193.02
_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                105.10(10)
_cell_angle_beta                 101.25(10)
_cell_angle_gamma                115.44(10)
_cell_formula_units_Z            1
_cell_length_a                   10.818(11)
_cell_length_b                   11.701(13)
_cell_length_c                   12.827(13)
_cell_measurement_temperature    293(2)
_cell_volume                     1325(3)
_computing_data_reduction
'W. Kabsch, J. Appl. Crystallogr. 21,916,1983'
_computing_molecular_graphics    'PLATON (Spek, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.873
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measurement_device_type  'MAR research image plate system'
_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  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7479
_diffrn_reflns_theta_full        25.77
_diffrn_reflns_theta_max         25.77
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.191
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             624
_refine_diff_density_max         1.060
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         4442
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1278
_refine_ls_R_factor_gt           0.1101
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1231P)²+7.3333P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2736
_refine_ls_wR_factor_ref         0.2874
_reflns_number_gt                3600
_reflns_number_total             4442
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b412059ksup1.cif
_cod_data_source_block           compound_1
_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 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1231P)^2^+7.3333P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1231P)^2^+7.3333P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1325(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7153541
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P P 0.2593(2) 0.5177(2) 0.40251(16) 0.0491(5) Uani 0.620(11) d PD A 1
F11 F 0.1283(8) 0.3741(5) 0.3885(6) 0.097(3) Uiso 0.620(11) d PD A 1
F12 F 0.2297(9) 0.4546(8) 0.2705(4) 0.118(4) Uiso 0.620(11) d PD A 1
F13 F 0.1503(8) 0.5673(8) 0.3785(7) 0.120(5) Uiso 0.620(11) d PD A 1
F14 F 0.2863(9) 0.5722(7) 0.5344(4) 0.095(3) Uiso 0.620(11) d PD A 1
F15 F 0.3877(7) 0.6527(6) 0.4164(7) 0.146(5) Uiso 0.620(11) d PD A 1
F16 F 0.3656(8) 0.4594(9) 0.4264(8) 0.177(7) Uiso 0.620(11) d PD A 1
P P 0.2593(2) 0.5177(2) 0.40251(16) 0.0491(5) Uani 0.380(11) d PD A 2
F21 F 0.1909(12) 0.3698(6) 0.3934(9) 0.106(6) Uiso 0.380(11) d PD A 2
F22 F 0.1533(10) 0.4740(10) 0.2800(6) 0.099(6) Uiso 0.380(11) d PD A 2
F23 F 0.1456(9) 0.5374(11) 0.4556(9) 0.122(7) Uiso 0.380(11) d PD A 2
F24 F 0.3666(10) 0.5704(10) 0.5283(6) 0.091(5) Uiso 0.380(11) d PD A 2
F25 F 0.3290(11) 0.6745(6) 0.4150(9) 0.084(5) Uiso 0.380(11) d PD A 2
F26 F 0.3743(10) 0.5070(12) 0.3528(10) 0.152(9) Uiso 0.380(11) d PD A 2
O28 O 0.3997(4) 0.6441(4) 0.0955(3) 0.0294(9) Uani 1 d . . .
O29 O 0.3547(4) 0.7893(4) 0.2110(3) 0.0367(10) Uani 1 d . . .
C27 C 0.3147(6) 0.6801(6) 0.1293(4) 0.0235(11) Uani 1 d . . .
C21 C 0.1509(5) 0.5850(5) 0.0637(4) 0.0193(10) Uani 1 d . . .
C22 C 0.0526(5) 0.6282(6) 0.0846(4) 0.0230(11) Uani 1 d . . .
H22 H 0.0868 0.7137 0.1415 0.028 Uiso 1 calc R . .
C26 C 0.0958(5) 0.4562(5) -0.0208(5) 0.0220(11) Uani 1 d . . .
H26 H 0.1597 0.4257 -0.0349 0.026 Uiso 1 calc R . .
O18 O 0.8322(4) 0.7918(4) 0.1544(3) 0.0253(8) Uani 1 d . . .
O19 O 1.0474(5) 0.9681(5) 0.2822(3) 0.0494(13) Uani 1 d . . .
C11 C 0.9793(5) 0.9533(5) 0.0882(4) 0.0197(11) Uani 1 d . . .
C12 C 1.0538(5) 1.0939(6) 0.1134(4) 0.0215(11) Uani 1 d . . .
H12 H 1.0897 1.1565 0.1889 0.026 Uiso 1 calc R . .
C16 C 0.9256(6) 0.8594(6) -0.0253(4) 0.0232(11) Uani 1 d . . .
H16 H 0.8759 0.7656 -0.0420 0.028 Uiso 1 calc R . .
C17 C 0.9536(6) 0.9020(6) 0.1837(4) 0.0232(11) Uani 1 d . . .
C31 C 0.3375(5) 0.0007(5) -0.0482(4) 0.0208(11) Uani 1 d . . .
C32 C 0.2508(6) -0.1196(6) -0.0355(5) 0.0316(13) Uani 1 d . . .
H32 H 0.2415 -0.1173 0.0354 0.038 Uiso 1 calc R . .
C33 C 0.1790(7) -0.2419(6) -0.1295(6) 0.0380(15) Uani 1 d . . .
H33 H 0.1172 -0.3234 -0.1242 0.046 Uiso 1 calc R . .
C34 C 0.2003(6) -0.2415(6) -0.2322(5) 0.0343(14) Uani 1 d . . .
H34 H 0.1527 -0.3229 -0.2972 0.041 Uiso 1 calc R . .
C35 C 0.2937(6) -0.1183(6) -0.2372(5) 0.0258(12) Uani 1 d . . .
N36 N 0.3605(5) 0.0022(5) -0.1470(4) 0.0234(10) Uani 1 d . . .
C37 C 0.4122(6) 0.1379(6) 0.0504(5) 0.0267(12) Uani 1 d . . .
H37A H 0.3636 0.1303 0.1064 0.032 Uiso 1 calc R . .
H37B H 0.5127 0.1642 0.0881 0.032 Uiso 1 calc R . .
N38 N 0.4104(4) 0.2470(4) 0.0111(3) 0.0173(9) Uani 1 d . . .
H38A H 0.4731 0.2680 -0.0271 0.021 Uiso 1 calc R . .
H38B H 0.3203 0.2138 -0.0385 0.021 Uiso 1 calc R . .
C39 C 0.4512(5) 0.3751(6) 0.1081(4) 0.0242(11) Uani 1 d . . .
H39A H 0.4017 0.3507 0.1610 0.029 Uiso 1 calc R . .
H39B H 0.4186 0.4290 0.0776 0.029 Uiso 1 calc R . .
C40 C 0.6153(6) 0.4611(6) 0.1730(5) 0.0290(12) Uani 1 d . . .
H40A H 0.6505 0.4049 0.1964 0.035 Uiso 1 calc R . .
H40B H 0.6647 0.4957 0.1232 0.035 Uiso 1 calc R . .
C41 C 0.6487(6) 0.5801(6) 0.2785(5) 0.0271(12) Uani 1 d . . .
H41A H 0.5847 0.6152 0.2590 0.032 Uiso 1 calc R . .
H41B H 0.6285 0.5474 0.3388 0.032 Uiso 1 calc R . .
N42 N 0.8047(5) 0.6946(4) 0.3233(3) 0.0221(10) Uani 1 d . . .
H42 H 0.8170 0.7330 0.2702 0.027 Uiso 1 calc R . .
C421 C 0.9141(7) 0.6492(7) 0.3419(5) 0.0349(14) Uani 1 d . . .
H42A H 1.0111 0.7276 0.3723 0.042 Uiso 1 calc R . .
H42B H 0.9004 0.5859 0.2698 0.042 Uiso 1 calc R . .
H42C H 0.9012 0.6050 0.3956 0.042 Uiso 1 calc R . .
C43 C 0.8389(7) 0.8053(6) 0.4348(4) 0.0327(13) Uani 1 d . . .
H43A H 0.8408 0.7697 0.4950 0.039 Uiso 1 calc R . .
H43B H 0.9363 0.8819 0.4551 0.039 Uiso 1 calc R . .
C44 C 0.7351(7) 0.8588(6) 0.4338(5) 0.0311(13) Uani 1 d . . .
H44A H 0.7591 0.9189 0.5120 0.037 Uiso 1 calc R . .
H44B H 0.6367 0.7819 0.4095 0.037 Uiso 1 calc R . .
C45 C 0.7367(6) 0.9367(7) 0.3561(5) 0.0297(13) Uani 1 d . . .
H45A H 0.8337 1.0161 0.3816 0.036 Uiso 1 calc R . .
H45B H 0.7144 0.8781 0.2779 0.036 Uiso 1 calc R . .
N46 N 0.6276(5) 0.9828(5) 0.3577(4) 0.0254(10) Uani 1 d . . .
H46A H 0.5427 0.9178 0.3002 0.031 Uiso 1 calc R . .
H46B H 0.6113 0.9897 0.4246 0.031 Uiso 1 calc R . .
C47 C 0.6714(7) 1.1162(7) 0.3451(5) 0.0365(14) Uani 1 d . . .
H47A H 0.7566 1.1885 0.4116 0.044 Uiso 1 calc R . .
H47B H 0.5928 1.1358 0.3441 0.044 Uiso 1 calc R . .
O100 O 0.3510(8) 0.1457(9) 0.3118(7) 0.097(3) Uani 1 d D . .
H101 H 0.268(5) 0.134(10) 0.303(11) 0.116 Uiso 1 d D . .
H102 H 0.404(9) 0.228(4) 0.324(12) 0.116 Uiso 1 d D . .
O200 O 0.3153(12) 0.9181(11) 0.4028(6) 0.110(3) Uani 1 d D . .
H201 H 0.308(17) 0.848(9) 0.412(10) 0.133 Uiso 1 d D . .
H202 H 0.324(14) 0.910(12) 0.339(5) 0.133 Uiso 1 d 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'
F F 0.0171 0.0103 '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
F15 P F13 92.4(2) . .
F15 P F14 91.4(2) . .
F13 P F14 91.0(2) . .
F15 P F12 91.3(2) . .
F13 P F12 90.9(2) . .
F14 P F12 176.7(3) . .
F15 P F16 90.4(2) . .
F13 P F16 177.2(3) . .
F14 P F16 89.1(2) . .
F12 P F16 89.0(2) . .
F15 P F11 178.1(3) . .
F13 P F11 89.5(2) . .
F14 P F11 88.7(2) . .
F12 P F11 88.6(2) . .
F16 P F11 87.7(2) . .
F21 P F26 92.4(3) . .
F21 P F22 91.8(3) . .
F26 P F22 91.1(3) . .
F21 P F24 91.2(3) . .
F26 P F24 90.6(3) . .
F22 P F24 176.5(4) . .
F21 P F23 90.6(3) . .
F26 P F23 176.9(4) . .
F22 P F23 89.4(3) . .
F24 P F23 88.8(3) . .
F21 P F25 178.2(4) . .
F26 P F25 89.3(3) . .
F22 P F25 88.7(3) . .
F24 P F25 88.2(3) . .
F23 P F25 87.7(3) . .
O29 C27 O28 125.1(5) . .
O29 C27 C21 117.2(5) . .
O28 C27 C21 117.6(5) . .
C26 C21 C22 118.4(5) . .
C26 C21 C27 121.2(4) . .
C22 C21 C27 120.4(5) . .
C26 C22 C21 120.1(5) 2_565 .
C26 C22 H22 119.9 2_565 .
C21 C22 H22 119.9 . .
C22 C26 C21 121.5(5) 2_565 .
C22 C26 H26 119.3 2_565 .
C21 C26 H26 119.3 . .
C12 C11 C16 120.0(4) . .
C12 C11 C17 120.0(5) . .
C16 C11 C17 120.0(5) . .
C16 C12 C11 119.9(5) 2_775 .
C16 C12 H12 120.1 2_775 .
C11 C12 H12 120.1 . .
C12 C16 C11 120.1(5) 2_775 .
C12 C16 H16 119.9 2_775 .
C11 C16 H16 119.9 . .
O19 C17 O18 125.0(5) . .
O19 C17 C11 119.6(5) . .
O18 C17 C11 115.4(4) . .
N36 C31 C32 122.9(5) . .
N36 C31 C37 116.1(5) . .
C32 C31 C37 121.0(5) . .
C33 C32 C31 118.9(5) . .
C33 C32 H32 120.5 . .
C31 C32 H32 120.5 . .
C32 C33 C34 118.7(5) . .
C32 C33 H33 120.7 . .
C34 C33 H33 120.7 . .
C33 C34 C35 119.3(6) . .
C33 C34 H34 120.4 . .
C35 C34 H34 120.4 . .
N36 C35 C34 122.5(5) . .
N36 C35 C47 117.1(5) . 2_665
C34 C35 C47 120.4(5) . 2_665
C35 N36 C31 117.7(5) . .
N38 C37 C31 112.0(4) . .
N38 C37 H37A 109.2 . .
C31 C37 H37A 109.2 . .
N38 C37 H37B 109.2 . .
C31 C37 H37B 109.2 . .
H37A C37 H37B 107.9 . .
C39 N38 C37 113.2(4) . .
C39 N38 H38A 108.9 . .
C37 N38 H38A 108.9 . .
C39 N38 H38B 108.9 . .
C37 N38 H38B 108.9 . .
H38A N38 H38B 107.7 . .
N38 C39 C40 111.7(4) . .
N38 C39 H39A 109.3 . .
C40 C39 H39A 109.3 . .
N38 C39 H39B 109.3 . .
C40 C39 H39B 109.3 . .
H39A C39 H39B 107.9 . .
C41 C40 C39 109.5(4) . .
C41 C40 H40A 109.8 . .
C39 C40 H40A 109.8 . .
C41 C40 H40B 109.8 . .
C39 C40 H40B 109.8 . .
H40A C40 H40B 108.2 . .
N42 C41 C40 112.5(4) . .
N42 C41 H41A 109.1 . .
C40 C41 H41A 109.1 . .
N42 C41 H41B 109.1 . .
C40 C41 H41B 109.1 . .
H41A C41 H41B 107.8 . .
C421 N42 C41 114.0(4) . .
C421 N42 C43 108.4(4) . .
C41 N42 C43 111.4(4) . .
C421 N42 H42 107.6 . .
C41 N42 H42 107.6 . .
C43 N42 H42 107.6 . .
N42 C421 H42A 109.5 . .
N42 C421 H42B 109.5 . .
H42A C421 H42B 109.5 . .
N42 C421 H42C 109.5 . .
H42A C421 H42C 109.5 . .
H42B C421 H42C 109.5 . .
C44 C43 N42 115.9(5) . .
C44 C43 H43A 108.3 . .
N42 C43 H43A 108.3 . .
C44 C43 H43B 108.3 . .
N42 C43 H43B 108.3 . .
H43A C43 H43B 107.4 . .
C43 C44 C45 114.6(5) . .
C43 C44 H44A 108.6 . .
C45 C44 H44A 108.6 . .
C43 C44 H44B 108.6 . .
C45 C44 H44B 108.6 . .
H44A C44 H44B 107.6 . .
N46 C45 C44 111.1(4) . .
N46 C45 H45A 109.4 . .
C44 C45 H45A 109.4 . .
N46 C45 H45B 109.4 . .
C44 C45 H45B 109.4 . .
H45A C45 H45B 108.0 . .
C47 N46 C45 114.9(4) . .
C47 N46 H46A 108.5 . .
C45 N46 H46A 108.5 . .
C47 N46 H46B 108.5 . .
C45 N46 H46B 108.5 . .
H46A N46 H46B 107.5 . .
N46 C47 C35 113.3(5) . 2_665
N46 C47 H47A 108.9 . .
C35 C47 H47A 108.9 2_665 .
N46 C47 H47B 108.9 . .
C35 C47 H47B 108.9 2_665 .
H47A C47 H47B 107.7 . .
H101 O100 H102 106(3) . .
H201 O200 H202 106(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P F15 1.526(5) .
P F13 1.537(5) .
P F14 1.562(4) .
P F12 1.565(4) .
P F16 1.589(5) .
P F11 1.600(4) .
P F21 1.522(5) .
P F26 1.540(5) .
P F22 1.556(5) .
P F24 1.571(5) .
P F23 1.587(5) .
P F25 1.604(5) .
O28 C27 1.266(6) .
O29 C27 1.253(7) .
C27 C21 1.524(7) .
C21 C26 1.388(8) .
C21 C22 1.400(7) .
C22 C26 1.388(7) 2_565
C22 H22 0.9300 .
C26 C22 1.388(7) 2_565
C26 H26 0.9300 .
O18 C17 1.276(6) .
O19 C17 1.240(7) .
C11 C12 1.394(7) .
C11 C16 1.397(7) .
C11 C17 1.521(7) .
C12 C16 1.393(7) 2_775
C12 H12 0.9300 .
C16 C12 1.393(7) 2_775
C16 H16 0.9300 .
C31 N36 1.342(6) .
C31 C32 1.390(7) .
C31 C37 1.502(8) .
C32 C33 1.373(9) .
C32 H32 0.9300 .
C33 C34 1.382(9) .
C33 H33 0.9300 .
C34 C35 1.388(8) .
C34 H34 0.9300 .
C35 N36 1.341(7) .
C35 C47 1.506(8) 2_665
C37 N38 1.495(6) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
N38 C39 1.494(6) .
N38 H38A 0.9000 .
N38 H38B 0.9000 .
C39 C40 1.519(7) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 C41 1.515(7) .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C41 N42 1.500(7) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
N42 C421 1.496(7) .
N42 C43 1.509(7) .
N42 H42 0.9100 .
C421 H42A 0.9600 .
C421 H42B 0.9600 .
C421 H42C 0.9600 .
C43 C44 1.501(8) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 C45 1.514(7) .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C45 N46 1.495(7) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
N46 C47 1.488(8) .
N46 H46A 0.9000 .
N46 H46B 0.9000 .
C47 C35 1.506(8) 2_665
C47 H47A 0.9700 .
C47 H47B 0.9700 .
O100 H101 0.83(2) .
O100 H102 0.83(2) .
O200 H201 0.83(2) .
O200 H202 0.82(2) .
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_1
_geom_torsion_site_symmetry_4
O29 C27 C21 C26 -173.8(5) . .
O28 C27 C21 C26 7.6(7) . .
O29 C27 C21 C22 8.5(7) . .
O28 C27 C21 C22 -170.0(5) . .
C26 C21 C22 C26 -0.8(8) . 2_565
C27 C21 C22 C26 176.9(4) . 2_565
C22 C21 C26 C22 0.9(8) . 2_565
C27 C21 C26 C22 -176.9(5) . 2_565
C16 C11 C12 C16 0.0(8) . 2_775
C17 C11 C12 C16 -178.6(4) . 2_775
C12 C11 C16 C12 0.0(8) . 2_775
C17 C11 C16 C12 178.6(4) . 2_775
C12 C11 C17 O19 -34.6(7) . .
C16 C11 C17 O19 146.8(6) . .
C12 C11 C17 O18 144.5(5) . .
C16 C11 C17 O18 -34.1(7) . .
N36 C31 C32 C33 -3.5(8) . .
C37 C31 C32 C33 176.9(5) . .
C31 C32 C33 C34 2.6(9) . .
C32 C33 C34 C35 0.3(9) . .
C33 C34 C35 N36 -2.5(8) . .
C33 C34 C35 C47 175.0(5) . 2_665
C34 C35 N36 C31 1.6(7) . .
C47 C35 N36 C31 -176.0(5) 2_665 .
C32 C31 N36 C35 1.4(7) . .
C37 C31 N36 C35 -179.0(4) . .
N36 C31 C37 N38 39.2(6) . .
C32 C31 C37 N38 -141.2(5) . .
C31 C37 N38 C39 166.4(4) . .
C37 N38 C39 C40 77.1(5) . .
N38 C39 C40 C41 -173.2(4) . .
C39 C40 C41 N42 -160.0(5) . .
C40 C41 N42 C421 -51.3(6) . .
C40 C41 N42 C43 -174.4(4) . .
C421 N42 C43 C44 -177.2(5) . .
C41 N42 C43 C44 -51.0(6) . .
N42 C43 C44 C45 -66.6(7) . .
C43 C44 C45 N46 178.4(5) . .
C44 C45 N46 C47 146.6(5) . .
C45 N46 C47 C35 56.5(6) . 2_665
