#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:54:25 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180160 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/56/7105612.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_7105612
loop_
_publ_author_name
'Chen, Mujuan'
'Han, Shujuan'
'Jiang, Lasheng'
'Zhou, Songgen'
'Jiang, Fei'
'Xu, Zhikai'
'Liang, Jidong'
'Zhang, Suhui'
_publ_section_title
;
 New switchable [2]pseudorotaxanes formed by pyridine N-oxide
 derivatives with diamide-based macrocycles.
;
_journal_issue                   22
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3932
_journal_page_last               3934
_journal_paper_doi               10.1039/c003118f
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C51 H53 N5 O10'
_chemical_formula_weight         895.98
_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                111.192(2)
_cell_angle_beta                 103.103(3)
_cell_angle_gamma                101.085(3)
_cell_formula_units_Z            2
_cell_length_a                   13.307(4)
_cell_length_b                   13.970(2)
_cell_length_c                   14.302(2)
_cell_measurement_reflns_used    2782
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.98
_cell_measurement_theta_min      2.38
_cell_volume                     2301.7(8)
_computing_cell_refinement       'APEX-II (Bruker, 2004)'
_computing_data_collection       'APEX-II (Bruker, 2004)'
_computing_data_reduction        'APEX-II (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL-XP (Bruker, 2004)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11963
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         8284
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0627
_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)+(0.0902P)²+0.3753P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1515
_refine_ls_wR_factor_ref         0.1826
_reflns_number_gt                5014
_reflns_number_total             8284
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c003118f.txt
_cod_data_source_block           c
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2301.7(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7105612
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
N5 N 0.63253(16) 0.09327(17) 0.36366(16) 0.0487(5) Uani 1 1 d . . .
N4 N 0.73588(19) 0.47226(18) 0.52644(19) 0.0598(6) Uani 1 1 d . . .
H4 H 0.7189 0.4630 0.5778 0.072 Uiso 1 1 calc R . .
N2 N 0.65385(19) -0.19993(18) 0.21819(18) 0.0619(6) Uani 1 1 d . . .
H2 H 0.6287 -0.1459 0.2325 0.074 Uiso 1 1 calc R . .
N1 N 0.40843(19) -0.0016(2) 0.08412(18) 0.0616(6) Uani 1 1 d . . .
H1 H 0.4576 -0.0022 0.1345 0.074 Uiso 1 1 calc R . .
N3 N 0.7595(2) 0.2394(2) 0.74293(19) 0.0832(9) Uani 1 1 d . . .
H3 H 0.7878 0.3007 0.7439 0.100 Uiso 1 1 calc R . .
O5 O 0.58620(16) 0.00642(15) 0.27486(14) 0.0634(5) Uani 1 1 d . . .
O3 O 0.77131(18) 0.39474(17) 0.37470(17) 0.0739(6) Uani 1 1 d . . .
O1 O 0.30499(19) -0.0853(2) -0.08595(17) 0.0897(7) Uani 1 1 d . . .
O4 O 0.6567(2) 0.06932(19) 0.64346(17) 0.0923(8) Uani 1 1 d . . .
O2 O 0.6402(2) -0.36349(18) 0.1020(2) 0.1040(9) Uani 1 1 d . . .
O10 O 0.98478(16) 0.21675(15) 0.62027(14) 0.0620(5) Uani 1 1 d . . .
O9 O 0.98843(17) 0.43019(16) 0.73722(15) 0.0726(6) Uani 1 1 d . . .
O6 O 0.49456(17) 0.36796(16) 0.53869(17) 0.0699(6) Uani 1 1 d . . .
O8 O 0.85349(19) 0.48044(19) 0.86078(17) 0.0823(7) Uani 1 1 d . . .
O7 O 0.6466(2) 0.4709(2) 0.73438(19) 0.1013(8) Uani 1 1 d . . .
C1 C 0.7279(2) 0.2753(2) 0.5517(2) 0.0476(6) Uani 1 1 d . . .
H1A H 0.7608 0.3368 0.6151 0.057 Uiso 1 1 calc R . .
C2 C 0.71422(19) 0.2825(2) 0.45595(19) 0.0450(6) Uani 1 1 d . . .
C3 C 0.6434(2) 0.0866(2) 0.4573(2) 0.0508(6) Uani 1 1 d . . .
H3A H 0.6171 0.0198 0.4572 0.061 Uiso 1 1 calc R . .
C4 C 0.6922(2) 0.1756(2) 0.55242(19) 0.0468(6) Uani 1 1 d . . .
C5 C 0.6689(2) 0.1900(2) 0.3629(2) 0.0489(6) Uani 1 1 d . . .
H5 H 0.6632 0.1943 0.2986 0.059 Uiso 1 1 calc R . .
C6 C 0.8066(2) -0.0869(2) 0.3811(2) 0.0513(6) Uani 1 1 d . . .
C7 C 0.9263(2) 0.1186(2) 0.5379(2) 0.0488(6) Uani 1 1 d . . .
C8 C 0.8907(2) 0.0358(2) 0.5648(2) 0.0553(7) Uani 1 1 d . . .
H8 H 0.9072 0.0482 0.6357 0.066 Uiso 1 1 calc R . .
C9 C 0.7439(2) 0.3880(2) 0.4481(2) 0.0509(6) Uani 1 1 d . . .
C10 C 0.8434(2) -0.0030(2) 0.3555(2) 0.0559(7) Uani 1 1 d . . .
H10 H 0.8278 -0.0158 0.2845 0.067 Uiso 1 1 calc R . .
C11 C 0.9026(2) 0.0989(2) 0.4325(2) 0.0542(7) Uani 1 1 d . . .
H11 H 0.9264 0.1540 0.4134 0.065 Uiso 1 1 calc R . .
C12 C 0.3873(2) 0.1205(2) 0.2905(2) 0.0566(7) Uani 1 1 d . . .
H12 H 0.3573 0.0466 0.2660 0.068 Uiso 1 1 calc R . .
C13 C 0.4612(2) 0.2949(2) 0.4349(2) 0.0562(7) Uani 1 1 d . . .
C14 C 0.7011(2) 0.1569(2) 0.6503(2) 0.0572(7) Uani 1 1 d . . .
C15 C 0.8560(2) 0.6620(2) 0.6122(2) 0.0514(6) Uani 1 1 d . . .
C16 C 0.8313(2) -0.0646(2) 0.4873(2) 0.0555(7) Uani 1 1 d . . .
H16 H 0.8070 -0.1193 0.5068 0.067 Uiso 1 1 calc R . .
C17 C 0.4029(2) -0.1848(2) -0.0191(2) 0.0602(7) Uani 1 1 d . . .
C18 C 0.4171(2) 0.1851(2) 0.3974(2) 0.0570(7) Uani 1 1 d . . .
H18 H 0.4076 0.1547 0.4441 0.068 Uiso 1 1 calc R . .
C19 C 0.3695(2) -0.0863(3) -0.0105(2) 0.0636(8) Uani 1 1 d . . .
C20 C 0.7458(2) -0.1983(2) 0.2967(2) 0.0615(7) Uani 1 1 d . . .
H20A H 0.7945 -0.2279 0.2617 0.074 Uiso 1 1 calc R . .
H20B H 0.7206 -0.2438 0.3295 0.074 Uiso 1 1 calc R . .
C21 C 0.4006(2) 0.1625(2) 0.2186(2) 0.0560(7) Uani 1 1 d . . .
C22 C 0.5147(2) -0.2793(2) 0.0462(2) 0.0613(7) Uani 1 1 d . . .
C23 C 0.4723(2) 0.3401(2) 0.3640(3) 0.0640(8) Uani 1 1 d . . .
H23 H 0.4984 0.4144 0.3880 0.077 Uiso 1 1 calc R . .
C24 C 1.0241(2) 0.3042(2) 0.5968(2) 0.0630(8) Uani 1 1 d . . .
H24A H 0.9653 0.3130 0.5496 0.076 Uiso 1 1 calc R . .
H24B H 1.0781 0.2909 0.5623 0.076 Uiso 1 1 calc R . .
C25 C 0.7549(2) 0.5791(2) 0.5274(2) 0.0657(8) Uani 1 1 d . . .
H25A H 0.6933 0.6041 0.5371 0.079 Uiso 1 1 calc R . .
H25B H 0.7593 0.5733 0.4589 0.079 Uiso 1 1 calc R . .
C26 C 0.4903(2) -0.1851(2) 0.0555(2) 0.0592(7) Uani 1 1 d . . .
H26 H 0.5332 -0.1207 0.1128 0.071 Uiso 1 1 calc R . .
C27 C 0.8767(3) 0.1989(2) 0.8762(2) 0.0663(8) Uani 1 1 d . . .
C28 C 1.0728(2) 0.4032(2) 0.6988(2) 0.0682(8) Uani 1 1 d . . .
H28A H 1.1233 0.3901 0.7500 0.082 Uiso 1 1 calc R . .
H28B H 1.1119 0.4620 0.6876 0.082 Uiso 1 1 calc R . .
C29 C 0.6078(2) -0.2844(2) 0.1239(2) 0.0656(8) Uani 1 1 d . . .
C30 C 0.4442(2) 0.2732(2) 0.2581(3) 0.0626(8) Uani 1 1 d . . .
H30 H 0.4548 0.3033 0.2115 0.075 Uiso 1 1 calc R . .
C31 C 0.3691(3) 0.0912(2) 0.1030(2) 0.0671(8) Uani 1 1 d . . .
H31A H 0.2909 0.0669 0.0725 0.081 Uiso 1 1 calc R . .
H31B H 0.3982 0.1322 0.0679 0.081 Uiso 1 1 calc R . .
C32 C 0.9539(2) 0.6405(3) 0.6301(3) 0.0673(8) Uani 1 1 d . . .
H32 H 0.9577 0.5724 0.5914 0.081 Uiso 1 1 calc R . .
C33 C 0.3419(3) -0.2823(3) -0.1056(2) 0.0770(9) Uani 1 1 d . . .
H33 H 0.2842 -0.2836 -0.1575 0.092 Uiso 1 1 calc R . .
C34 C 1.0260(3) 0.5162(3) 0.8387(3) 0.0861(10) Uani 1 1 d . . .
H34A H 1.0847 0.5725 0.8429 0.103 Uiso 1 1 calc R . .
H34B H 1.0533 0.4913 0.8918 0.103 Uiso 1 1 calc R . .
C35 C 0.4507(3) -0.3754(3) -0.0406(3) 0.0766(9) Uani 1 1 d . . .
H35 H 0.4658 -0.4395 -0.0476 0.092 Uiso 1 1 calc R . .
C36 C 0.8531(3) 0.7637(2) 0.6704(2) 0.0663(8) Uani 1 1 d . . .
H36 H 0.7877 0.7792 0.6598 0.080 Uiso 1 1 calc R . .
C37 C 0.4904(3) 0.3281(3) 0.6162(3) 0.0764(9) Uani 1 1 d . . .
H37A H 0.5306 0.2764 0.6106 0.092 Uiso 1 1 calc R . .
H37B H 0.4160 0.2926 0.6058 0.092 Uiso 1 1 calc R . .
C38 C 0.7771(3) 0.2293(3) 0.8424(2) 0.0861(11) Uani 1 1 d . . .
H38A H 0.7147 0.1754 0.8361 0.103 Uiso 1 1 calc R . .
H38B H 0.7819 0.2973 0.8975 0.103 Uiso 1 1 calc R . .
C39 C 0.3654(3) -0.3755(3) -0.1155(3) 0.0879(11) Uani 1 1 d . . .
H39 H 0.3234 -0.4398 -0.1736 0.105 Uiso 1 1 calc R . .
C40 C 0.9656(4) 0.2214(3) 0.8453(3) 0.0905(11) Uani 1 1 d . . .
H40 H 0.9642 0.2557 0.8004 0.109 Uiso 1 1 calc R . .
C41 C 1.0418(3) 0.8200(4) 0.7625(3) 0.0857(11) Uani 1 1 d . . .
H41 H 1.1039 0.8728 0.8137 0.103 Uiso 1 1 calc R . .
C42 C 0.8823(3) 0.1497(3) 0.9441(3) 0.0832(10) Uani 1 1 d . . .
H42 H 0.8236 0.1344 0.9669 0.100 Uiso 1 1 calc R . .
C43 C 1.0461(3) 0.7198(4) 0.7055(3) 0.0822(10) Uani 1 1 d . . .
H43 H 1.1117 0.7047 0.7173 0.099 Uiso 1 1 calc R . .
C44 C 0.5389(3) 0.4212(3) 0.7221(3) 0.0949(12) Uani 1 1 d . . .
H44A H 0.4979 0.4723 0.7278 0.114 Uiso 1 1 calc R . .
H44B H 0.5372 0.3966 0.7772 0.114 Uiso 1 1 calc R . .
C45 C 0.9454(3) 0.8425(3) 0.7440(3) 0.0887(11) Uani 1 1 d . . .
H45 H 0.9425 0.9114 0.7814 0.106 Uiso 1 1 calc R . .
C46 C 1.0601(4) 0.1445(4) 0.9467(3) 0.1036(13) Uani 1 1 d . . .
H46 H 1.1212 0.1257 0.9703 0.124 Uiso 1 1 calc R . .
C47 C 1.0566(4) 0.1942(4) 0.8794(3) 0.1068(13) Uani 1 1 d . . .
H47 H 1.1156 0.2094 0.8569 0.128 Uiso 1 1 calc R . .
C48 C 0.9330(4) 0.5606(3) 0.8601(3) 0.1149(15) Uani 1 1 d . . .
H48A H 0.9591 0.6230 0.9279 0.138 Uiso 1 1 calc R . .
H48B H 0.9034 0.5825 0.8053 0.138 Uiso 1 1 calc R . .
C49 C 0.7063(4) 0.5563(3) 0.8375(3) 0.1150(15) Uani 1 1 d . . .
H49A H 0.7513 0.6148 0.8300 0.138 Uiso 1 1 calc R . .
H49B H 0.6561 0.5837 0.8715 0.138 Uiso 1 1 calc R . .
C50 C 0.9720(4) 0.1231(3) 0.9783(3) 0.1006(13) Uani 1 1 d . . .
H50 H 0.9736 0.0897 1.0241 0.121 Uiso 1 1 calc R . .
C51 C 0.7726(4) 0.5212(4) 0.9025(4) 0.1209(16) Uani 1 1 d . . .
H51A H 0.7267 0.4649 0.9121 0.145 Uiso 1 1 calc R . .
H51B H 0.8092 0.5809 0.9717 0.145 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
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'
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
O5 N5 C5 120.6(2) . . ?
O5 N5 C3 119.9(2) . . ?
C5 N5 C3 119.5(2) . . ?
C9 N4 C25 122.2(2) . . ?
C9 N4 H4 118.9 . . ?
C25 N4 H4 118.9 . . ?
C29 N2 C20 120.7(2) . . ?
C29 N2 H2 119.7 . . ?
C20 N2 H2 119.7 . . ?
C19 N1 C31 121.0(2) . . ?
C19 N1 H1 119.5 . . ?
C31 N1 H1 119.5 . . ?
C14 N3 C38 122.1(3) . . ?
C14 N3 H3 118.9 . . ?
C38 N3 H3 118.9 . . ?
C7 O10 C24 118.7(2) . . ?
C34 O9 C28 113.2(2) . . ?
C13 O6 C37 118.0(2) . . ?
C48 O8 C51 112.5(3) . . ?
C44 O7 C49 114.4(3) . . ?
C2 C1 C4 119.5(2) . . ?
C2 C1 H1A 120.3 . . ?
C4 C1 H1A 120.3 . . ?
C5 C2 C1 119.4(2) . . ?
C5 C2 C9 117.8(2) . . ?
C1 C2 C9 122.8(2) . . ?
N5 C3 C4 121.8(2) . . ?
N5 C3 H3A 119.1 . . ?
C4 C3 H3A 119.1 . . ?
C3 C4 C1 118.7(2) . . ?
C3 C4 C14 116.5(2) . . ?
C1 C4 C14 124.8(2) . . ?
N5 C5 C2 121.0(2) . . ?
N5 C5 H5 119.5 . . ?
C2 C5 H5 119.5 . . ?
C16 C6 C10 117.3(3) . . ?
C16 C6 C20 121.4(3) . . ?
C10 C6 C20 121.3(2) . . ?
O10 C7 C8 116.5(2) . . ?
O10 C7 C11 124.1(2) . . ?
C8 C7 C11 119.4(3) . . ?
C16 C8 C7 120.2(2) . . ?
C16 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
O3 C9 N4 123.2(3) . . ?
O3 C9 C2 121.7(2) . . ?
N4 C9 C2 115.1(2) . . ?
C11 C10 C6 121.8(2) . . ?
C11 C10 H10 119.1 . . ?
C6 C10 H10 119.1 . . ?
C7 C11 C10 119.6(3) . . ?
C7 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C18 C12 C21 121.9(3) . . ?
C18 C12 H12 119.1 . . ?
C21 C12 H12 119.1 . . ?
O6 C13 C18 125.7(3) . . ?
O6 C13 C23 114.5(3) . . ?
C18 C13 C23 119.8(3) . . ?
O4 C14 N3 122.4(3) . . ?
O4 C14 C4 120.2(3) . . ?
N3 C14 C4 117.4(3) . . ?
C36 C15 C32 118.5(3) . . ?
C36 C15 C25 119.9(2) . . ?
C32 C15 C25 121.6(3) . . ?
C8 C16 C6 121.7(3) . . ?
C8 C16 H16 119.1 . . ?
C6 C16 H16 119.1 . . ?
C26 C17 C33 118.0(3) . . ?
C26 C17 C19 123.7(2) . . ?
C33 C17 C19 118.3(3) . . ?
C12 C18 C13 119.8(3) . . ?
C12 C18 H18 120.1 . . ?
C13 C18 H18 120.1 . . ?
O1 C19 N1 121.3(3) . . ?
O1 C19 C17 121.2(3) . . ?
N1 C19 C17 117.5(2) . . ?
N2 C20 C6 112.3(2) . . ?
N2 C20 H20A 109.1 . . ?
C6 C20 H20A 109.1 . . ?
N2 C20 H20B 109.1 . . ?
C6 C20 H20B 109.1 . . ?
H20A C20 H20B 107.9 . . ?
C12 C21 C30 117.3(3) . . ?
C12 C21 C31 121.3(3) . . ?
C30 C21 C31 121.5(3) . . ?
C26 C22 C35 119.0(3) . . ?
C26 C22 C29 123.6(2) . . ?
C35 C22 C29 117.3(3) . . ?
C30 C23 C13 119.0(3) . . ?
C30 C23 H23 120.5 . . ?
C13 C23 H23 120.5 . . ?
O10 C24 C28 107.8(2) . . ?
O10 C24 H24A 110.2 . . ?
C28 C24 H24A 110.2 . . ?
O10 C24 H24B 110.2 . . ?
C28 C24 H24B 110.2 . . ?
H24A C24 H24B 108.5 . . ?
N4 C25 C15 114.5(2) . . ?
N4 C25 H25A 108.6 . . ?
C15 C25 H25A 108.6 . . ?
N4 C25 H25B 108.6 . . ?
C15 C25 H25B 108.6 . . ?
H25A C25 H25B 107.6 . . ?
C22 C26 C17 121.3(3) . . ?
C22 C26 H26 119.4 . . ?
C17 C26 H26 119.4 . . ?
C42 C27 C40 117.7(4) . . ?
C42 C27 C38 119.4(3) . . ?
C40 C27 C38 122.9(3) . . ?
O9 C28 C24 108.3(2) . . ?
O9 C28 H28A 110.0 . . ?
C24 C28 H28A 110.0 . . ?
O9 C28 H28B 110.0 . . ?
C24 C28 H28B 110.0 . . ?
H28A C28 H28B 108.4 . . ?
O2 C29 N2 121.2(3) . . ?
O2 C29 C22 121.2(3) . . ?
N2 C29 C22 117.6(3) . . ?
C23 C30 C21 122.2(3) . . ?
C23 C30 H30 118.9 . . ?
C21 C30 H30 118.9 . . ?
N1 C31 C21 112.0(2) . . ?
N1 C31 H31A 109.2 . . ?
C21 C31 H31A 109.2 . . ?
N1 C31 H31B 109.2 . . ?
C21 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C15 C32 C43 120.2(3) . . ?
C15 C32 H32 119.9 . . ?
C43 C32 H32 119.9 . . ?
C39 C33 C17 121.1(3) . . ?
C39 C33 H33 119.5 . . ?
C17 C33 H33 119.5 . . ?
O9 C34 C48 109.2(3) . . ?
O9 C34 H34A 109.8 . . ?
C48 C34 H34A 109.8 . . ?
O9 C34 H34B 109.8 . . ?
C48 C34 H34B 109.8 . . ?
H34A C34 H34B 108.3 . . ?
C39 C35 C22 120.1(3) . . ?
C39 C35 H35 120.0 . . ?
C22 C35 H35 120.0 . . ?
C45 C36 C15 121.0(3) . . ?
C45 C36 H36 119.5 . . ?
C15 C36 H36 119.5 . . ?
O6 C37 C44 107.8(3) . . ?
O6 C37 H37A 110.1 . . ?
C44 C37 H37A 110.1 . . ?
O6 C37 H37B 110.1 . . ?
C44 C37 H37B 110.1 . . ?
H37A C37 H37B 108.5 . . ?
N3 C38 C27 114.6(3) . . ?
N3 C38 H38A 108.6 . . ?
C27 C38 H38A 108.6 . . ?
N3 C38 H38B 108.6 . . ?
C27 C38 H38B 108.6 . . ?
H38A C38 H38B 107.6 . . ?
C33 C39 C35 120.5(3) . . ?
C33 C39 H39 119.7 . . ?
C35 C39 H39 119.7 . . ?
C27 C40 C47 121.5(4) . . ?
C27 C40 H40 119.3 . . ?
C47 C40 H40 119.3 . . ?
C43 C41 C45 119.6(3) . . ?
C43 C41 H41 120.2 . . ?
C45 C41 H41 120.2 . . ?
C50 C42 C27 121.2(4) . . ?
C50 C42 H42 119.4 . . ?
C27 C42 H42 119.4 . . ?
C41 C43 C32 120.6(3) . . ?
C41 C43 H43 119.7 . . ?
C32 C43 H43 119.7 . . ?
O7 C44 C37 108.6(3) . . ?
O7 C44 H44A 110.0 . . ?
C37 C44 H44A 110.0 . . ?
O7 C44 H44B 110.0 . . ?
C37 C44 H44B 110.0 . . ?
H44A C44 H44B 108.3 . . ?
C41 C45 C36 120.1(3) . . ?
C41 C45 H45 119.9 . . ?
C36 C45 H45 119.9 . . ?
C50 C46 C47 118.7(4) . . ?
C50 C46 H46 120.6 . . ?
C47 C46 H46 120.6 . . ?
C46 C47 C40 119.8(4) . . ?
C46 C47 H47 120.1 . . ?
C40 C47 H47 120.1 . . ?
O8 C48 C34 108.5(3) . . ?
O8 C48 H48A 110.0 . . ?
C34 C48 H48A 110.0 . . ?
O8 C48 H48B 110.0 . . ?
C34 C48 H48B 110.0 . . ?
H48A C48 H48B 108.4 . . ?
C51 C49 O7 111.9(3) . . ?
C51 C49 H49A 109.2 . . ?
O7 C49 H49A 109.2 . . ?
C51 C49 H49B 109.2 . . ?
O7 C49 H49B 109.2 . . ?
H49A C49 H49B 107.9 . . ?
C42 C50 C46 121.2(4) . . ?
C42 C50 H50 119.4 . . ?
C46 C50 H50 119.4 . . ?
C49 C51 O8 114.4(4) . . ?
C49 C51 H51A 108.7 . . ?
O8 C51 H51A 108.7 . . ?
C49 C51 H51B 108.7 . . ?
O8 C51 H51B 108.7 . . ?
H51A C51 H51B 107.6 . . ?
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
N5 O5 1.307(3) . ?
N5 C5 1.349(3) . ?
N5 C3 1.354(3) . ?
N4 C9 1.343(3) . ?
N4 C25 1.459(3) . ?
N4 H4 0.8600 . ?
N2 C29 1.336(3) . ?
N2 C20 1.452(3) . ?
N2 H2 0.8600 . ?
N1 C19 1.338(4) . ?
N1 C31 1.448(4) . ?
N1 H1 0.8600 . ?
N3 C14 1.332(4) . ?
N3 C38 1.452(4) . ?
N3 H3 0.8600 . ?
O3 C9 1.214(3) . ?
O1 C19 1.223(3) . ?
O4 C14 1.211(3) . ?
O2 C29 1.224(3) . ?
O10 C7 1.371(3) . ?
O10 C24 1.417(3) . ?
O9 C34 1.407(3) . ?
O9 C28 1.414(4) . ?
O6 C13 1.369(3) . ?
O6 C37 1.415(4) . ?
O8 C48 1.390(5) . ?
O8 C51 1.456(5) . ?
O7 C44 1.408(5) . ?
O7 C49 1.436(4) . ?
C1 C2 1.382(3) . ?
C1 C4 1.388(3) . ?
C1 H1A 0.9300 . ?
C2 C5 1.377(3) . ?
C2 C9 1.502(4) . ?
C3 C4 1.373(3) . ?
C3 H3A 0.9300 . ?
C4 C14 1.497(4) . ?
C5 H5 0.9300 . ?
C6 C16 1.381(4) . ?
C6 C10 1.385(4) . ?
C6 C20 1.500(4) . ?
C7 C8 1.379(4) . ?
C7 C11 1.379(4) . ?
C8 C16 1.368(4) . ?
C8 H8 0.9300 . ?
C10 C11 1.379(4) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C18 1.378(4) . ?
C12 C21 1.382(4) . ?
C12 H12 0.9300 . ?
C13 C18 1.380(4) . ?
C13 C23 1.393(4) . ?
C15 C36 1.375(4) . ?
C15 C32 1.381(4) . ?
C15 C25 1.505(4) . ?
C16 H16 0.9300 . ?
C17 C26 1.390(4) . ?
C17 C33 1.395(4) . ?
C17 C19 1.499(4) . ?
C18 H18 0.9300 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C30 1.387(4) . ?
C21 C31 1.496(4) . ?
C22 C26 1.382(4) . ?
C22 C35 1.394(4) . ?
C22 C29 1.498(4) . ?
C23 C30 1.376(4) . ?
C23 H23 0.9300 . ?
C24 C28 1.493(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26 0.9300 . ?
C27 C42 1.374(4) . ?
C27 C40 1.374(5) . ?
C27 C38 1.497(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C30 H30 0.9300 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C43 1.383(5) . ?
C32 H32 0.9300 . ?
C33 C39 1.364(5) . ?
C33 H33 0.9300 . ?
C34 C48 1.531(5) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C39 1.372(5) . ?
C35 H35 0.9300 . ?
C36 C45 1.373(5) . ?
C36 H36 0.9300 . ?
C37 C44 1.487(5) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39 0.9300 . ?
C40 C47 1.375(6) . ?
C40 H40 0.9300 . ?
C41 C43 1.361(5) . ?
C41 C45 1.370(5) . ?
C41 H41 0.9300 . ?
C42 C50 1.357(5) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 H45 0.9300 . ?
C46 C50 1.368(6) . ?
C46 C47 1.373(6) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C51 1.416(6) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50 0.9300 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 C1 C2 C5 -2.3(4) . . . . ?
C4 C1 C2 C9 175.9(2) . . . . ?
O5 N5 C3 C4 179.5(2) . . . . ?
C5 N5 C3 C4 -1.1(4) . . . . ?
N5 C3 C4 C1 2.1(4) . . . . ?
N5 C3 C4 C14 -178.8(2) . . . . ?
C2 C1 C4 C3 -0.4(4) . . . . ?
C2 C1 C4 C14 -179.4(2) . . . . ?
O5 N5 C5 C2 177.6(2) . . . . ?
C3 N5 C5 C2 -1.8(4) . . . . ?
C1 C2 C5 N5 3.5(4) . . . . ?
C9 C2 C5 N5 -174.9(2) . . . . ?
C24 O10 C7 C8 179.3(2) . . . . ?
C24 O10 C7 C11 -0.1(4) . . . . ?
O10 C7 C8 C16 179.7(2) . . . . ?
C11 C7 C8 C16 -0.8(4) . . . . ?
C25 N4 C9 O3 2.8(4) . . . . ?
C25 N4 C9 C2 -176.0(2) . . . . ?
C5 C2 C9 O3 -30.5(4) . . . . ?
C1 C2 C9 O3 151.3(3) . . . . ?
C5 C2 C9 N4 148.4(2) . . . . ?
C1 C2 C9 N4 -29.9(4) . . . . ?
C16 C6 C10 C11 0.0(4) . . . . ?
C20 C6 C10 C11 -177.7(2) . . . . ?
O10 C7 C11 C10 179.7(2) . . . . ?
C8 C7 C11 C10 0.3(4) . . . . ?
C6 C10 C11 C7 0.1(4) . . . . ?
C37 O6 C13 C18 4.2(4) . . . . ?
C37 O6 C13 C23 -177.2(2) . . . . ?
C38 N3 C14 O4 2.0(5) . . . . ?
C38 N3 C14 C4 -177.5(3) . . . . ?
C3 C4 C14 O4 -7.6(4) . . . . ?
C1 C4 C14 O4 171.4(3) . . . . ?
C3 C4 C14 N3 172.0(3) . . . . ?
C1 C4 C14 N3 -9.0(4) . . . . ?
C7 C8 C16 C6 1.0(4) . . . . ?
C10 C6 C16 C8 -0.6(4) . . . . ?
C20 C6 C16 C8 177.1(2) . . . . ?
C21 C12 C18 C13 0.3(4) . . . . ?
O6 C13 C18 C12 -179.7(2) . . . . ?
C23 C13 C18 C12 1.8(4) . . . . ?
C31 N1 C19 O1 5.0(4) . . . . ?
C31 N1 C19 C17 -171.6(3) . . . . ?
C26 C17 C19 O1 166.9(3) . . . . ?
C33 C17 C19 O1 -14.3(4) . . . . ?
C26 C17 C19 N1 -16.4(4) . . . . ?
C33 C17 C19 N1 162.4(3) . . . . ?
C29 N2 C20 C6 162.2(3) . . . . ?
C16 C6 C20 N2 129.2(3) . . . . ?
C10 C6 C20 N2 -53.1(3) . . . . ?
C18 C12 C21 C30 -0.8(4) . . . . ?
C18 C12 C21 C31 179.2(2) . . . . ?
O6 C13 C23 C30 178.0(2) . . . . ?
C18 C13 C23 C30 -3.3(4) . . . . ?
C7 O10 C24 C28 173.4(2) . . . . ?
C9 N4 C25 C15 -110.8(3) . . . . ?
C36 C15 C25 N4 -136.2(3) . . . . ?
C32 C15 C25 N4 46.8(4) . . . . ?
C35 C22 C26 C17 0.7(4) . . . . ?
C29 C22 C26 C17 179.9(3) . . . . ?
C33 C17 C26 C22 -1.7(4) . . . . ?
C19 C17 C26 C22 177.1(3) . . . . ?
C34 O9 C28 C24 173.9(3) . . . . ?
O10 C24 C28 O9 -69.8(3) . . . . ?
C20 N2 C29 O2 1.6(5) . . . . ?
C20 N2 C29 C22 -178.8(3) . . . . ?
C26 C22 C29 O2 -164.5(3) . . . . ?
C35 C22 C29 O2 14.7(5) . . . . ?
C26 C22 C29 N2 15.8(5) . . . . ?
C35 C22 C29 N2 -164.9(3) . . . . ?
C13 C23 C30 C21 2.9(4) . . . . ?
C12 C21 C30 C23 -0.8(4) . . . . ?
C31 C21 C30 C23 179.2(3) . . . . ?
C19 N1 C31 C21 165.0(3) . . . . ?
C12 C21 C31 N1 -46.8(4) . . . . ?
C30 C21 C31 N1 133.2(3) . . . . ?
C36 C15 C32 C43 0.3(4) . . . . ?
C25 C15 C32 C43 177.2(3) . . . . ?
C26 C17 C33 C39 1.7(5) . . . . ?
C19 C17 C33 C39 -177.2(3) . . . . ?
C28 O9 C34 C48 163.8(3) . . . . ?
C26 C22 C35 C39 0.5(5) . . . . ?
C29 C22 C35 C39 -178.8(3) . . . . ?
C32 C15 C36 C45 0.7(5) . . . . ?
C25 C15 C36 C45 -176.4(3) . . . . ?
C13 O6 C37 C44 175.3(3) . . . . ?
C14 N3 C38 C27 91.1(4) . . . . ?
C42 C27 C38 N3 -156.5(3) . . . . ?
C40 C27 C38 N3 25.9(5) . . . . ?
C17 C33 C39 C35 -0.6(6) . . . . ?
C22 C35 C39 C33 -0.5(5) . . . . ?
C42 C27 C40 C47 1.1(5) . . . . ?
C38 C27 C40 C47 178.7(3) . . . . ?
C40 C27 C42 C50 -0.8(5) . . . . ?
C38 C27 C42 C50 -178.6(3) . . . . ?
C45 C41 C43 C32 -0.8(5) . . . . ?
C15 C32 C43 C41 -0.2(5) . . . . ?
C49 O7 C44 C37 -174.5(3) . . . . ?
O6 C37 C44 O7 -59.7(4) . . . . ?
C43 C41 C45 C36 1.8(6) . . . . ?
C15 C36 C45 C41 -1.7(5) . . . . ?
C50 C46 C47 C40 0.0(6) . . . . ?
C27 C40 C47 C46 -0.7(6) . . . . ?
C51 O8 C48 C34 167.7(3) . . . . ?
O9 C34 C48 O8 63.5(4) . . . . ?
C44 O7 C49 C51 98.8(5) . . . . ?
C27 C42 C50 C46 0.2(6) . . . . ?
C47 C46 C50 C42 0.2(6) . . . . ?
O7 C49 C51 O8 60.3(6) . . . . ?
C48 O8 C51 C49 67.8(5) . . . . ?
