#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:53:44 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180321 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/35/7153542.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_7153542
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)(4,4'-dibenzoate)2([PF6]2.4H2O
;
_chemical_formula_sum            'C56 H78 F12 N8 O12 P2'
_chemical_formula_weight         1345.20
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.41(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.040(10)
_cell_length_b                   28.570(29)
_cell_length_c                   13.420(15)
_cell_measurement_temperature    293(2)
_cell_volume                     3077(6)
_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 0.840
_diffrn_measured_fraction_theta_max 0.840
_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  0.1446
_diffrn_reflns_av_sigmaI/netI    0.1535
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11010
_diffrn_reflns_theta_full        24.52
_diffrn_reflns_theta_max         24.52
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_type
'Empirical, DIFABS, N.Walker and D.Stuart, Acta Cryst. 1983, A39 158'
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1408
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         4420
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.1522
_refine_ls_R_factor_gt           0.0956
_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)+(0.0525P)²+7.3940P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1806
_refine_ls_wR_factor_ref         0.2043
_reflns_number_gt                2611
_reflns_number_total             4420
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b412059ksup1.cif
_cod_data_source_block           compound_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 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^)+(0.0525P)^2^+7.3940P] 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^)+(0.0525P)^2^+7.3940P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7153542
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
P P 0.3623(2) 0.37229(7) 0.03261(17) 0.0382(5) Uani 1 d .
F11 F 0.3468(8) 0.3354(2) -0.0516(5) 0.106(2) Uani 1 d .
F12 F 0.2306(8) 0.34528(18) 0.0879(5) 0.115(3) Uani 1 d .
F13 F 0.3788(8) 0.4091(2) 0.1183(5) 0.104(2) Uani 1 d .
F14 F 0.2218(6) 0.4023(2) -0.0170(5) 0.108(2) Uani 1 d .
F15 F 0.4927(6) 0.3990(2) -0.0272(4) 0.0894(19) Uani 1 d .
F16 F 0.5043(9) 0.3427(3) 0.0805(5) 0.153(3) Uani 1 d .
O18 O 0.4762(5) 0.41778(14) 0.3831(3) 0.0294(11) Uani 1 d .
O19 O 0.6530(5) 0.41942(15) 0.5152(4) 0.0300(12) Uani 1 d .
C17 C 0.5892(7) 0.4002(2) 0.4374(6) 0.0249(17) Uani 1 d .
C11 C 0.6522(7) 0.3529(2) 0.4116(5) 0.0215(15) Uani 1 d .
C12 C 0.7242(7) 0.3239(2) 0.4822(5) 0.0284(17) Uani 1 d .
H12 H 0.7363 0.3342 0.5479 0.034 Uiso 1 calc R
C13 C 0.7797(8) 0.2799(2) 0.4599(6) 0.0320(18) Uani 1 d .
H13 H 0.8255 0.2608 0.5104 0.038 Uiso 1 calc R
C14 C 0.7676(7) 0.2640(2) 0.3633(5) 0.0258(16) Uani 1 d .
C15 C 0.6955(7) 0.2934(2) 0.2913(5) 0.0264(16) Uani 1 d .
H15 H 0.6854 0.2834 0.2253 0.032 Uiso 1 calc R
C16 C 0.6385(7) 0.3368(2) 0.3150(5) 0.0281(17) Uani 1 d .
H16 H 0.5898 0.3558 0.2650 0.034 Uiso 1 calc R
C24 C 0.8252(7) 0.2161(2) 0.3395(5) 0.0249(16) Uani 1 d .
C23 C 0.7953(8) 0.1792(2) 0.4018(6) 0.0369(19) Uani 1 d .
H23 H 0.7363 0.1841 0.4584 0.044 Uiso 1 calc R
C22 C 0.8522(8) 0.1350(2) 0.3806(5) 0.0315(18) Uani 1 d .
H22 H 0.8291 0.1104 0.4231 0.038 Uiso 1 calc R
C21 C 0.9417(7) 0.1262(2) 0.2990(5) 0.0237(15) Uani 1 d .
C26 C 0.9705(8) 0.1632(2) 0.2365(5) 0.0303(18) Uani 1 d .
H26 H 1.0295 0.1583 0.1799 0.036 Uiso 1 calc R
C25 C 0.9131(8) 0.2073(2) 0.2569(5) 0.0349(19) Uani 1 d .
H25 H 0.9343 0.2317 0.2137 0.042 Uiso 1 calc R
C27 C 1.0061(7) 0.0783(2) 0.2807(5) 0.0243(16) Uani 1 d .
O28 O 1.1059(5) 0.07349(15) 0.2151(3) 0.0341(12) Uani 1 d .
O29 O 0.9559(5) 0.04567(15) 0.3321(4) 0.0374(13) Uani 1 d .
C35 C 1.3980(7) 0.1558(2) 0.1626(5) 0.0261(17) Uani 1 d .
C34 C 1.4003(9) 0.1994(3) 0.2032(6) 0.048(2) Uani 1 d .
H34A H 1.4457 0.2040 0.2678 0.058 Uiso 1 calc R
C33 C 1.3368(11) 0.2360(3) 0.1501(7) 0.060(3) Uani 1 d .
H33 H 1.3382 0.2659 0.1775 0.072 Uiso 1 calc R
C32 C 1.2717(9) 0.2285(2) 0.0572(6) 0.045(2) Uani 1 d .
H32 H 1.2258 0.2529 0.0189 0.054 Uiso 1 calc R
C31 C 1.2749(7) 0.1833(2) 0.0201(6) 0.0279(17) Uani 1 d .
N36 N 1.3373(6) 0.14684(17) 0.0709(4) 0.0227(13) Uani 1 d .
C37 C 1.2113(8) 0.1744(2) -0.0848(6) 0.0369(19) Uani 1 d .
H37A H 1.1113 0.1928 -0.0989 0.044 Uiso 1 calc R
H37B H 1.2941 0.1847 -0.1297 0.044 Uiso 1 calc R
N38 N 1.1731(6) 0.12482(18) -0.1044(4) 0.0269(14) Uani 1 d .
H38A H 1.1071 0.1139 -0.0577 0.032 Uiso 1 calc R
H38B H 1.2681 0.1081 -0.1007 0.032 Uiso 1 calc R
C39 C 1.0890(8) 0.1193(2) -0.2039(6) 0.040(2) Uani 1 d .
H39A H 1.1675 0.1258 -0.2542 0.048 Uiso 1 calc R
H39B H 0.9991 0.1419 -0.2119 0.048 Uiso 1 calc R
C40 C 1.0203(8) 0.0713(2) -0.2196(5) 0.0365(18) Uani 1 d .
H40A H 0.9398 0.0646 -0.1705 0.044 Uiso 1 calc R
H40B H 1.1090 0.0484 -0.2127 0.044 Uiso 1 calc R
C41 C 0.9373(7) 0.0695(2) -0.3239(5) 0.0295(17) Uani 1 d .
H41A H 0.8637 0.0962 -0.3333 0.035 Uiso 1 calc R
H41B H 1.0222 0.0719 -0.3720 0.035 Uiso 1 calc R
N42 N 0.8397(6) 0.02603(17) -0.3442(4) 0.0243(13) Uani 1 d .
H42 H 0.9094 0.0013 -0.3327 0.029 Uiso 1 calc R
C421 C 0.7853(8) 0.0257(2) -0.4508(5) 0.0369(19) Uani 1 d .
H42A H 0.7035 0.0498 -0.4638 0.044 Uiso 1 calc R
H42B H 0.7375 -0.0042 -0.4682 0.044 Uiso 1 calc R
H42C H 0.8793 0.0314 -0.4900 0.044 Uiso 1 calc R
C43 C 0.6986(7) 0.0211(2) -0.2769(5) 0.0264(16) Uani 1 d .
H43A H 0.6434 0.0512 -0.2723 0.032 Uiso 1 calc R
H43B H 0.7437 0.0129 -0.2106 0.032 Uiso 1 calc R
C44 C 0.5709(8) -0.0151(2) -0.3108(5) 0.0316(18) Uani 1 d .
H44A H 0.4970 -0.0022 -0.3635 0.038 Uiso 1 calc R
H44B H 0.6268 -0.0421 -0.3375 0.038 Uiso 1 calc R
C45 C 0.4714(7) -0.0302(2) -0.2259(5) 0.0333(18) Uani 1 d .
H45A H 0.4603 -0.0042 -0.1804 0.040 Uiso 1 calc R
H45B H 0.3606 -0.0393 -0.2512 0.040 Uiso 1 calc R
N46 N 0.5511(6) -0.06991(17) -0.1713(4) 0.0246(13) Uani 1 d .
H46A H 0.6610 -0.0641 -0.1627 0.030 Uiso 1 calc R
H46B H 0.5104 -0.0714 -0.1104 0.030 Uiso 1 calc R
C47 C 0.5291(9) -0.1151(2) -0.2186(6) 0.0386(19) Uani 1 d .
H47A H 0.5776 -0.1139 -0.2831 0.046 Uiso 1 calc R
H47B H 0.4106 -0.1207 -0.2309 0.046 Uiso 1 calc R
O100 O 0.9855(7) 0.0847(2) 0.0258(4) 0.0593(17) Uani 1 d D
H101 H 0.883(3) 0.081(2) 0.025(5) 0.05(2) Uiso 1 d D
H102 H 1.024(7) 0.076(3) 0.081(3) 0.05(3) Uiso 1 d D
O200 O 0.2820(12) 0.4839(2) 0.5197(7) 0.091(3) Uani 1 d D
H201 H 0.180(3) 0.483(3) 0.511(10) 0.15(7) Uiso 1 d D
H202 H 0.309(8) 0.5108(13) 0.506(7) 0.07(3) 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
F16 P F12 92.2(4) . .
F16 P F14 178.9(4) . .
F12 P F14 88.8(4) . .
F16 P F11 87.5(4) . .
F12 P F11 89.0(3) . .
F14 P F11 92.2(4) . .
F16 P F15 88.7(4) . .
F12 P F15 177.9(4) . .
F14 P F15 90.2(3) . .
F11 P F15 89.1(3) . .
F16 P F13 92.0(4) . .
F12 P F13 90.8(3) . .
F14 P F13 88.3(4) . .
F11 P F13 179.4(4) . .
F15 P F13 91.1(3) . .
O18 C17 O19 124.0(6) . .
O18 C17 C11 118.6(7) . .
O19 C17 C11 117.3(6) . .
C12 C11 C16 117.3(6) . .
C12 C11 C17 121.8(6) . .
C16 C11 C17 120.8(6) . .
C11 C12 C13 122.4(7) . .
C11 C12 H12 118.8 . .
C13 C12 H12 118.8 . .
C14 C13 C12 120.2(7) . .
C14 C13 H13 119.9 . .
C12 C13 H13 119.9 . .
C13 C14 C15 117.7(6) . .
C13 C14 C24 120.1(6) . .
C15 C14 C24 122.1(6) . .
C16 C15 C14 121.4(6) . .
C16 C15 H15 119.3 . .
C14 C15 H15 119.3 . .
C15 C16 C11 120.9(6) . .
C15 C16 H16 119.5 . .
C11 C16 H16 119.5 . .
C25 C24 C23 117.9(6) . .
C25 C24 C14 121.6(6) . .
C23 C24 C14 120.5(6) . .
C24 C23 C22 120.3(7) . .
C24 C23 H23 119.8 . .
C22 C23 H23 119.8 . .
C21 C22 C23 122.0(6) . .
C21 C22 H22 119.0 . .
C23 C22 H22 119.0 . .
C22 C21 C26 117.5(6) . .
C22 C21 C27 120.4(6) . .
C26 C21 C27 122.1(6) . .
C25 C26 C21 120.7(6) . .
C25 C26 H26 119.6 . .
C21 C26 H26 119.6 . .
C24 C25 C26 121.6(6) . .
C24 C25 H25 119.2 . .
C26 C25 H25 119.2 . .
O28 C27 O29 124.0(6) . .
O28 C27 C21 117.9(6) . .
O29 C27 C21 118.1(6) . .
N36 C35 C34 123.1(7) . .
N36 C35 C47 115.7(6) . 3_755
C34 C35 C47 121.2(7) . 3_755
C33 C34 C35 120.2(8) . .
C33 C34 H34A 119.9 . .
C35 C34 H34A 119.9 . .
C32 C33 C34 118.9(7) . .
C32 C33 H33 120.6 . .
C34 C33 H33 120.6 . .
C33 C32 C31 118.0(7) . .
C33 C32 H32 121.0 . .
C31 C32 H32 121.0 . .
N36 C31 C32 124.2(7) . .
N36 C31 C37 116.6(6) . .
C32 C31 C37 119.2(6) . .
C35 N36 C31 115.7(6) . .
N38 C37 C31 113.0(6) . .
N38 C37 H37A 109.0 . .
C31 C37 H37A 109.0 . .
N38 C37 H37B 109.0 . .
C31 C37 H37B 109.0 . .
H37A C37 H37B 107.8 . .
C37 N38 C39 110.2(6) . .
C37 N38 H38A 109.6 . .
C39 N38 H38A 109.6 . .
C37 N38 H38B 109.6 . .
C39 N38 H38B 109.6 . .
H38A N38 H38B 108.1 . .
N38 C39 C40 112.0(6) . .
N38 C39 H39A 109.2 . .
C40 C39 H39A 109.2 . .
N38 C39 H39B 109.2 . .
C40 C39 H39B 109.2 . .
H39A C39 H39B 107.9 . .
C39 C40 C41 107.6(6) . .
C39 C40 H40A 110.2 . .
C41 C40 H40A 110.2 . .
C39 C40 H40B 110.2 . .
C41 C40 H40B 110.2 . .
H40A C40 H40B 108.5 . .
N42 C41 C40 113.5(5) . .
N42 C41 H41A 108.9 . .
C40 C41 H41A 108.9 . .
N42 C41 H41B 108.9 . .
C40 C41 H41B 108.9 . .
H41A C41 H41B 107.7 . .
C421 N42 C41 107.9(5) . .
C421 N42 C43 113.2(5) . .
C41 N42 C43 112.2(5) . .
C421 N42 H42 107.8 . .
C41 N42 H42 107.8 . .
C43 N42 H42 107.8 . .
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 . .
N42 C43 C44 114.1(5) . .
N42 C43 H43A 108.7 . .
C44 C43 H43A 108.7 . .
N42 C43 H43B 108.7 . .
C44 C43 H43B 108.7 . .
H43A C43 H43B 107.6 . .
C45 C44 C43 110.7(6) . .
C45 C44 H44A 109.5 . .
C43 C44 H44A 109.5 . .
C45 C44 H44B 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 108.1 . .
N46 C45 C44 111.3(5) . .
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 115.5(5) . .
C47 N46 H46A 108.4 . .
C45 N46 H46A 108.4 . .
C47 N46 H46B 108.4 . .
C45 N46 H46B 108.4 . .
H46A N46 H46B 107.5 . .
N46 C47 C35 116.2(6) . 3_755
N46 C47 H47A 108.2 . .
C35 C47 H47A 108.2 3_755 .
N46 C47 H47B 108.2 . .
C35 C47 H47B 108.2 3_755 .
H47A C47 H47B 107.4 . .
H101 O100 H102 107(3) . .
H201 O200 H202 107(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P F16 1.530(6) .
P F12 1.536(5) .
P F14 1.538(5) .
P F11 1.545(5) .
P F15 1.557(5) .
P F13 1.559(5) .
O18 C17 1.236(7) .
O19 C17 1.261(8) .
C17 C11 1.491(9) .
C11 C12 1.362(9) .
C11 C16 1.374(9) .
C12 C13 1.373(9) .
C12 H12 0.9300 .
C13 C14 1.370(9) .
C13 H13 0.9300 .
C14 C15 1.381(9) .
C14 C24 1.487(8) .
C15 C16 1.368(8) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C24 C25 1.373(9) .
C24 C23 1.375(9) .
C23 C22 1.378(9) .
C23 H23 0.9300 .
C22 C21 1.369(9) .
C22 H22 0.9300 .
C21 C26 1.377(9) .
C21 C27 1.490(8) .
C26 C25 1.374(9) .
C26 H26 0.9300 .
C25 H25 0.9300 .
C27 O28 1.234(7) .
C27 O29 1.241(7) .
C35 N36 1.322(8) .
C35 C34 1.359(9) .
C35 C47 1.485(9) 3_755
C34 C33 1.348(10) .
C34 H34A 0.9300 .
C33 C32 1.341(11) .
C33 H33 0.9300 .
C32 C31 1.384(9) .
C32 H32 0.9300 .
C31 N36 1.327(8) .
C31 C37 1.491(10) .
C37 N38 1.469(8) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
N38 C39 1.469(8) .
N38 H38A 0.9000 .
N38 H38B 0.9000 .
C39 C40 1.487(9) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 C41 1.515(9) .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C41 N42 1.485(7) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
N42 C421 1.471(8) .
N42 C43 1.499(7) .
N42 H42 0.9100 .
C421 H42A 0.9600 .
C421 H42B 0.9600 .
C421 H42C 0.9600 .
C43 C44 1.509(8) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 C45 1.494(9) .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C45 N46 1.475(8) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
N46 C47 1.446(8) .
N46 H46A 0.9000 .
N46 H46B 0.9000 .
C47 C35 1.485(9) 3_755
C47 H47A 0.9700 .
C47 H47B 0.9700 .
O100 H101 0.83(2) .
O100 H102 0.82(2) .
O200 H201 0.82(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
O18 C17 C11 C12 -154.2(6) . .
O19 C17 C11 C12 24.4(8) . .
O18 C17 C11 C16 25.4(8) . .
O19 C17 C11 C16 -156.1(6) . .
C16 C11 C12 C13 -0.9(9) . .
C17 C11 C12 C13 178.6(6) . .
C11 C12 C13 C14 1.7(10) . .
C12 C13 C14 C15 -1.3(10) . .
C12 C13 C14 C24 -179.0(6) . .
C13 C14 C15 C16 0.3(10) . .
C24 C14 C15 C16 177.9(6) . .
C14 C15 C16 C11 0.4(10) . .
C12 C11 C16 C15 -0.1(9) . .
C17 C11 C16 C15 -179.7(6) . .
C13 C14 C24 C25 -138.3(7) . .
C15 C14 C24 C25 44.1(9) . .
C13 C14 C24 C23 40.0(9) . .
C15 C14 C24 C23 -137.6(7) . .
C25 C24 C23 C22 -0.2(10) . .
C14 C24 C23 C22 -178.5(6) . .
C24 C23 C22 C21 1.0(11) . .
C23 C22 C21 C26 -1.4(10) . .
C23 C22 C21 C27 177.9(6) . .
C22 C21 C26 C25 1.0(10) . .
C27 C21 C26 C25 -178.3(6) . .
C23 C24 C25 C26 -0.3(10) . .
C14 C24 C25 C26 178.1(6) . .
C21 C26 C25 C24 -0.1(11) . .
C22 C21 C27 O28 -169.6(6) . .
C26 C21 C27 O28 9.7(10) . .
C22 C21 C27 O29 10.5(10) . .
C26 C21 C27 O29 -170.2(6) . .
N36 C35 C34 C33 0.9(11) . .
C47 C35 C34 C33 178.5(8) 3_755 .
C35 C34 C33 C32 0.1(13) . .
C34 C33 C32 C31 -0.7(13) . .
C33 C32 C31 N36 0.4(11) . .
C33 C32 C31 C37 -176.9(7) . .
C34 C35 N36 C31 -1.1(9) . .
C47 C35 N36 C31 -178.8(5) 3_755 .
C32 C31 N36 C35 0.5(9) . .
C37 C31 N36 C35 177.9(5) . .
N36 C31 C37 N38 20.5(8) . .
C32 C31 C37 N38 -162.0(6) . .
C31 C37 N38 C39 171.8(5) . .
C37 N38 C39 C40 -169.5(6) . .
N38 C39 C40 C41 -179.8(5) . .
C39 C40 C41 N42 -170.8(5) . .
C40 C41 N42 C421 -172.5(5) . .
C40 C41 N42 C43 62.1(7) . .
C421 N42 C43 C44 42.8(7) . .
C41 N42 C43 C44 165.2(5) . .
N42 C43 C44 C45 159.8(5) . .
C43 C44 C45 N46 -88.8(7) . .
C44 C45 N46 C47 -77.9(7) . .
C45 N46 C47 C35 -177.3(5) . 3_755
