#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:54:25 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180160 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/56/7105613.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_7105613
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            'C48 H58 N6 O14'
_chemical_formula_weight         943.00
_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                113.824(2)
_cell_angle_beta                 91.924(2)
_cell_angle_gamma                102.267(2)
_cell_formula_units_Z            2
_cell_length_a                   11.4699(13)
_cell_length_b                   14.6930(16)
_cell_length_c                   15.8590(17)
_cell_measurement_temperature    298(2)
_cell_volume                     2367.7(5)
_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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0848
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            12379
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         8395
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.1349
_refine_ls_R_factor_gt           0.0603
_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)+(0.0670P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1310
_refine_ls_wR_factor_ref         0.1691
_reflns_number_gt                4042
_reflns_number_total             8521
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c003118f.txt
_cod_data_source_block           c182186
_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_database_code               7105613
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
N11 N 0.8466(2) 1.1883(2) 0.34850(18) 0.0465(7) Uani 1 1 d . . .
C2 C 0.6870(3) 1.0639(2) 0.2354(2) 0.0408(8) Uani 1 1 d . . .
C3 C 0.7365(3) 0.0371(3) 0.5033(2) 0.0454(8) Uani 1 1 d . . .
H3A H 0.7680 -0.0179 0.4981 0.055 Uiso 1 1 calc R . .
C4 C 0.7324(3) 0.9864(2) 0.2420(2) 0.0403(8) Uani 1 1 d . . .
H4 H 0.6943 0.9179 0.2051 0.048 Uiso 1 1 calc R . .
C5 C 0.8346(3) 1.0113(2) 0.3037(2) 0.0388(8) Uani 1 1 d . . .
C6 C 0.7454(3) 1.1637(2) 0.2898(2) 0.0459(9) Uani 1 1 d . . .
H6 H 0.7148 1.2160 0.2863 0.055 Uiso 1 1 calc R . .
C7 C 0.8907(3) 1.1132(3) 0.3552(2) 0.0452(8) Uani 1 1 d . . .
H7 H 0.9606 1.1307 0.3956 0.054 Uiso 1 1 calc R . .
C8 C 0.5859(3) 0.1019(3) 0.4545(2) 0.0484(9) Uani 1 1 d . . .
H8 H 0.5159 0.0914 0.4169 0.058 Uiso 1 1 calc R . .
C9 C 0.6337(3) 0.0207(3) 0.4464(2) 0.0433(8) Uani 1 1 d . . .
C10 C 0.5744(3) 1.0437(3) 0.1733(2) 0.0515(9) Uani 1 1 d . . .
C11 C 0.7925(3) 0.1339(3) 0.5673(2) 0.0484(9) Uani 1 1 d . . .
H11 H 0.8619 0.1438 0.6053 0.058 Uiso 1 1 calc R . .
C12 C 0.9090(3) 0.0414(3) 0.0984(2) 0.0449(8) Uani 1 1 d . . .
C13 C 0.4558(3) -0.2144(2) 0.2551(2) 0.0503(9) Uani 1 1 d . . .
H13A H 0.4533 -0.2575 0.2883 0.060 Uiso 1 1 calc R . .
H13B H 0.3790 -0.2354 0.2165 0.060 Uiso 1 1 calc R . .
C14 C 1.2143(3) 0.4874(2) 0.5092(2) 0.0439(8) Uani 1 1 d . . .
C15 C 1.0064(3) 0.4398(3) 0.6750(2) 0.0493(9) Uani 1 1 d . . .
C16 C 0.6444(3) 0.2002(3) 0.5202(2) 0.0507(9) Uani 1 1 d . . .
H16 H 0.6126 0.2553 0.5257 0.061 Uiso 1 1 calc R . .
C17 C 0.7479(3) 0.2179(3) 0.5769(2) 0.0471(9) Uani 1 1 d . . .
C19 C 0.8857(3) 0.9341(3) 0.3212(2) 0.0448(8) Uani 1 1 d . . .
C20 C 1.1100(3) 0.4806(2) 0.6348(2) 0.0441(8) Uani 1 1 d . . .
C21 C 1.0709(3) 0.2314(3) 0.1949(2) 0.0492(9) Uani 1 1 d . . .
C22 C 0.4797(3) -0.1034(3) 0.3228(2) 0.0477(9) Uani 1 1 d . . .
H22A H 0.4890 -0.0599 0.2897 0.057 Uiso 1 1 calc R . .
H22B H 0.4129 -0.0920 0.3585 0.057 Uiso 1 1 calc R . .
C23 C 1.2297(3) 0.4538(3) 0.4087(2) 0.0503(9) Uani 1 1 d . . .
C24 C 1.0212(3) 0.0474(3) 0.1373(2) 0.0498(9) Uani 1 1 d . . .
H24 H 1.0432 -0.0120 0.1316 0.060 Uiso 1 1 calc R . .
C25 C 1.1008(3) 0.1424(3) 0.1850(2) 0.0540(10) Uani 1 1 d . . .
H25 H 1.1765 0.1460 0.2109 0.065 Uiso 1 1 calc R . .
C26 C 0.8787(3) 0.1305(3) 0.1067(2) 0.0553(10) Uani 1 1 d . . .
H26 H 0.8033 0.1271 0.0804 0.066 Uiso 1 1 calc R . .
C27 C 1.3077(3) 0.5606(3) 0.5747(3) 0.0567(10) Uani 1 1 d . . .
H27 H 1.3753 0.5880 0.5538 0.068 Uiso 1 1 calc R . .
C28 C 0.7794(3) 0.7456(3) 0.3907(3) 0.0497(9) Uani 1 1 d . . .
C29 C 0.8408(3) 0.7578(3) 0.3115(3) 0.0580(10) Uani 1 1 d . . .
H29A H 0.9273 0.7723 0.3267 0.070 Uiso 1 1 calc R . .
H29B H 0.8155 0.6942 0.2556 0.070 Uiso 1 1 calc R . .
C30 C 1.2078(3) 0.5534(3) 0.6941(2) 0.0562(10) Uani 1 1 d . . .
H30 H 1.2053 0.5757 0.7577 0.067 Uiso 1 1 calc R . .
C31 C 0.8491(3) -0.1422(3) 0.0378(2) 0.0585(10) Uani 1 1 d . . .
H31A H 0.8684 -0.1441 0.0970 0.070 Uiso 1 1 calc R . .
H31B H 0.9179 -0.1499 0.0041 0.070 Uiso 1 1 calc R . .
C32 C 0.9593(3) 0.2243(3) 0.1536(2) 0.0548(10) Uani 1 1 d . . .
H32 H 0.9385 0.2836 0.1577 0.066 Uiso 1 1 calc R . .
C33 C 0.4169(3) 0.9181(3) 0.0493(2) 0.0588(10) Uani 1 1 d . . .
H33A H 0.4239 0.8694 -0.0125 0.071 Uiso 1 1 calc R . .
H33B H 0.4010 0.9780 0.0442 0.071 Uiso 1 1 calc R . .
C34 C 0.8270(4) 0.8106(3) 0.4818(3) 0.0595(10) Uani 1 1 d . . .
H34 H 0.8988 0.8601 0.4942 0.071 Uiso 1 1 calc R . .
C35 C 0.8083(3) 0.3244(3) 0.6491(2) 0.0598(10) Uani 1 1 d . . .
H35A H 0.7521 0.3676 0.6611 0.072 Uiso 1 1 calc R . .
H35B H 0.8325 0.3211 0.7068 0.072 Uiso 1 1 calc R . .
C36 C 0.3121(3) 0.8700(3) 0.0854(3) 0.0525(9) Uani 1 1 d . . .
C37 C 0.5252(3) -0.3163(3) 0.1167(2) 0.0560(10) Uani 1 1 d . . .
H37A H 0.4532 -0.3214 0.0794 0.067 Uiso 1 1 calc R . .
H37B H 0.5115 -0.3751 0.1319 0.067 Uiso 1 1 calc R . .
C38 C 0.6304(3) -0.3151(3) 0.0633(2) 0.0600(10) Uani 1 1 d . . .
H38A H 0.7027 -0.3081 0.1013 0.072 Uiso 1 1 calc R . .
H38B H 0.6167 -0.3790 0.0079 0.072 Uiso 1 1 calc R . .
C39 C 1.1593(4) 0.3336(3) 0.2475(2) 0.0629(11) Uani 1 1 d . . .
H39A H 1.2406 0.3254 0.2404 0.076 Uiso 1 1 calc R . .
H39B H 1.1467 0.3811 0.2219 0.076 Uiso 1 1 calc R . .
C41 C 0.6730(4) 0.6717(3) 0.3738(3) 0.0645(11) Uani 1 1 d . . .
H41 H 0.6400 0.6270 0.3129 0.077 Uiso 1 1 calc R . .
C42 C 0.7409(4) -0.2269(3) -0.0172(3) 0.0722(12) Uani 1 1 d . . .
H42A H 0.7124 -0.2158 -0.0697 0.087 Uiso 1 1 calc R . .
H42B H 0.7635 -0.2918 -0.0413 0.087 Uiso 1 1 calc R . .
C43 C 0.2756(4) 0.9276(3) 0.1684(3) 0.0666(11) Uani 1 1 d . . .
H43 H 0.3169 0.9959 0.2022 0.080 Uiso 1 1 calc R . .
C44 C 0.7700(5) 0.8033(3) 0.5536(3) 0.0797(13) Uani 1 1 d . . .
H44 H 0.8032 0.8482 0.6143 0.096 Uiso 1 1 calc R . .
C45 C 0.6153(4) 0.6638(3) 0.4470(4) 0.0807(14) Uani 1 1 d . . .
H45 H 0.5440 0.6139 0.4354 0.097 Uiso 1 1 calc R . .
C48 C 0.2504(4) 0.7699(3) 0.0374(3) 0.0750(12) Uani 1 1 d . . .
H48 H 0.2749 0.7294 -0.0178 0.090 Uiso 1 1 calc R . .
C49 C 0.6651(5) 0.7313(4) 0.5379(4) 0.0872(14) Uani 1 1 d . . .
H49 H 0.6270 0.7272 0.5876 0.105 Uiso 1 1 calc R . .
C50 C 0.1794(4) 0.8859(5) 0.2016(4) 0.0880(14) Uani 1 1 d . . .
H50 H 0.1563 0.9255 0.2578 0.106 Uiso 1 1 calc R . .
C53 C 0.1507(5) 0.7271(4) 0.0698(4) 0.0971(16) Uani 1 1 d . . .
H53 H 0.1076 0.6594 0.0358 0.117 Uiso 1 1 calc R . .
C54 C 0.1182(4) 0.7868(5) 0.1523(5) 0.1034(18) Uani 1 1 d . . .
H54 H 0.0529 0.7589 0.1750 0.124 Uiso 1 1 calc R . .
C55 C 1.1146(3) 0.4478(2) 0.5406(2) 0.0497(9) Uani 1 1 d . . .
H55 H 1.0501 0.3989 0.4984 0.060 Uiso 1 1 calc R . .
N1 N 1.3057(3) 0.5939(2) 0.6662(2) 0.0640(9) Uani 1 1 d . . .
N2 N 1.1455(3) 0.3760(2) 0.34659(18) 0.0518(8) Uani 1 1 d . . .
H2 H 1.0821 0.3502 0.3647 0.062 Uiso 1 1 calc R . .
N4 N 0.5310(2) 0.9486(2) 0.10897(18) 0.0501(7) Uani 1 1 d . . .
H4A H 0.5713 0.9035 0.1022 0.060 Uiso 1 1 calc R . .
N7 N 0.8108(2) 0.8412(2) 0.29427(19) 0.0505(8) Uani 1 1 d . . .
H5 H 0.7409 0.8299 0.2652 0.061 Uiso 1 1 calc R . .
N10 N 0.9136(3) 0.3688(2) 0.61699(19) 0.0534(8) Uani 1 1 d . . .
H3 H 0.9157 0.3483 0.5581 0.064 Uiso 1 1 calc R . .
O1 O 1.0090(2) 0.4726(2) 0.76117(17) 0.0760(8) Uani 1 1 d . . .
O2 O 1.3194(2) 0.4962(2) 0.38546(17) 0.0737(8) Uani 1 1 d . . .
O3 O 0.9899(2) 0.95638(18) 0.35757(17) 0.0643(7) Uani 1 1 d . . .
O4 O 0.5254(3) 1.1130(2) 0.1847(2) 0.0906(10) Uani 1 1 d . . .
O5 O 0.9023(2) 1.28545(17) 0.39961(16) 0.0594(7) Uani 1 1 d . . .
O6 O 0.5876(2) -0.07941(17) 0.38336(15) 0.0496(6) Uani 1 1 d . . .
O7 O 0.5508(2) -0.22432(17) 0.19910(15) 0.0551(6) Uani 1 1 d . . .
O8 O 0.6450(2) -0.23216(18) 0.03845(17) 0.0654(7) Uani 1 1 d . . .
O9 O 0.8210(2) -0.04723(18) 0.05247(15) 0.0554(6) Uani 1 1 d . . .
O1W O 0.4255(4) 0.5531(3) 0.8734(3) 0.1431(15) Uani 1 1 d . . .
O2W O 0.3831(3) 0.5132(2) 0.2141(2) 0.1017(10) Uani 1 1 d . . .
O3W O 0.8111(4) 0.5244(3) 0.0923(2) 0.1424(15) Uani 1 1 d . . .
O4W O 0.4930(5) 0.2951(3) 0.1933(3) 0.212(3) Uani 1 1 d . . .
O5W O 0.8283(3) 0.5131(3) 0.9042(2) 0.1256(13) Uani 1 1 d . . .
H1W H 0.4327 0.6085 0.8620 0.188 Uiso 1 1 d R . .
H2W H 0.3485 0.5227 0.8629 0.188 Uiso 1 1 d R . .
H3W H 0.3588 0.5112 0.2662 0.188 Uiso 1 1 d R . .
H4W H 0.4298 0.4728 0.1960 0.188 Uiso 1 1 d R . .
H5W H 0.8145 0.4743 0.0424 0.188 Uiso 1 1 d R . .
H6W H 0.8705 0.5308 0.1332 0.188 Uiso 1 1 d R . .
H7W H 0.5508 0.2772 0.1637 0.188 Uiso 1 1 d R . .
H8W H 0.5346 0.3360 0.2544 0.188 Uiso 1 1 d R . .
H10W H 0.8784 0.4755 0.8993 0.188 Uiso 1 1 d R . .
H9W H 0.7938 0.4939 0.8480 0.188 Uiso 1 1 d 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 N11 C7 119.8(3) . . ?
O5 N11 C6 120.4(3) . . ?
C7 N11 C6 119.7(3) . . ?
C6 C2 C4 118.9(3) . . ?
C6 C2 C10 118.0(3) . . ?
C4 C2 C10 123.2(3) . . ?
C11 C3 C9 120.3(3) . . ?
C11 C3 H3A 119.8 . . ?
C9 C3 H3A 119.8 . . ?
C5 C4 C2 119.7(3) . . ?
C5 C4 H4 120.1 . . ?
C2 C4 H4 120.1 . . ?
C7 C5 C4 118.6(3) . . ?
C7 C5 C19 117.3(3) . . ?
C4 C5 C19 124.0(3) . . ?
N11 C6 C2 121.6(3) . . ?
N11 C6 H6 119.2 . . ?
C2 C6 H6 119.2 . . ?
N11 C7 C5 121.5(3) . . ?
N11 C7 H7 119.3 . . ?
C5 C7 H7 119.3 . . ?
C9 C8 C16 118.8(3) . . ?
C9 C8 H8 120.6 . . ?
C16 C8 H8 120.6 . . ?
O6 C9 C3 114.9(3) . . ?
O6 C9 C8 125.1(3) . . ?
C3 C9 C8 120.1(3) . . ?
O4 C10 N4 123.0(3) . . ?
O4 C10 C2 119.8(3) . . ?
N4 C10 C2 117.2(3) . . ?
C3 C11 C17 121.3(3) . . ?
C3 C11 H11 119.3 . . ?
C17 C11 H11 119.3 . . ?
O9 C12 C24 125.2(3) . . ?
O9 C12 C26 115.6(3) . . ?
C24 C12 C26 119.3(3) . . ?
O7 C13 C22 107.5(3) . . ?
O7 C13 H13A 110.2 . . ?
C22 C13 H13A 110.2 . . ?
O7 C13 H13B 110.2 . . ?
C22 C13 H13B 110.2 . . ?
H13A C13 H13B 108.5 . . ?
C55 C14 C27 118.0(3) . . ?
C55 C14 C23 123.9(3) . . ?
C27 C14 C23 118.0(3) . . ?
O1 C15 N10 121.8(3) . . ?
O1 C15 C20 120.0(3) . . ?
N10 C15 C20 118.2(3) . . ?
C17 C16 C8 121.8(3) . . ?
C17 C16 H16 119.1 . . ?
C8 C16 H16 119.1 . . ?
C16 C17 C11 117.7(3) . . ?
C16 C17 C35 121.1(3) . . ?
C11 C17 C35 121.2(3) . . ?
O3 C19 N7 123.6(3) . . ?
O3 C19 C5 120.9(3) . . ?
N7 C19 C5 115.5(3) . . ?
C30 C20 C55 117.5(3) . . ?
C30 C20 C15 118.9(3) . . ?
C55 C20 C15 123.6(3) . . ?
C25 C21 C32 118.3(3) . . ?
C25 C21 C39 120.4(3) . . ?
C32 C21 C39 121.3(4) . . ?
O6 C22 C13 107.8(3) . . ?
O6 C22 H22A 110.1 . . ?
C13 C22 H22A 110.1 . . ?
O6 C22 H22B 110.1 . . ?
C13 C22 H22B 110.1 . . ?
H22A C22 H22B 108.5 . . ?
O2 C23 N2 121.9(3) . . ?
O2 C23 C14 120.3(3) . . ?
N2 C23 C14 117.8(3) . . ?
C12 C24 C25 119.5(3) . . ?
C12 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C21 C25 C24 121.7(3) . . ?
C21 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C32 C26 C12 120.4(3) . . ?
C32 C26 H26 119.8 . . ?
C12 C26 H26 119.8 . . ?
N1 C27 C14 123.3(3) . . ?
N1 C27 H27 118.3 . . ?
C14 C27 H27 118.3 . . ?
C34 C28 C41 118.6(4) . . ?
C34 C28 C29 120.2(3) . . ?
C41 C28 C29 121.1(3) . . ?
N7 C29 C28 110.7(3) . . ?
N7 C29 H29A 109.5 . . ?
C28 C29 H29A 109.5 . . ?
N7 C29 H29B 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
N1 C30 C20 124.2(3) . . ?
N1 C30 H30 117.9 . . ?
C20 C30 H30 117.9 . . ?
O9 C31 C42 107.6(3) . . ?
O9 C31 H31A 110.2 . . ?
C42 C31 H31A 110.2 . . ?
O9 C31 H31B 110.2 . . ?
C42 C31 H31B 110.2 . . ?
H31A C31 H31B 108.5 . . ?
C26 C32 C21 120.8(3) . . ?
C26 C32 H32 119.6 . . ?
C21 C32 H32 119.6 . . ?
N4 C33 C36 112.9(3) . . ?
N4 C33 H33A 109.0 . . ?
C36 C33 H33A 109.0 . . ?
N4 C33 H33B 109.0 . . ?
C36 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C44 C34 C28 120.8(4) . . ?
C44 C34 H34 119.6 . . ?
C28 C34 H34 119.6 . . ?
N10 C35 C17 110.4(3) . . ?
N10 C35 H35A 109.6 . . ?
C17 C35 H35A 109.6 . . ?
N10 C35 H35B 109.6 . . ?
C17 C35 H35B 109.6 . . ?
H35A C35 H35B 108.1 . . ?
C48 C36 C43 118.2(4) . . ?
C48 C36 C33 121.5(4) . . ?
C43 C36 C33 120.3(4) . . ?
O7 C37 C38 108.3(3) . . ?
O7 C37 H37A 110.0 . . ?
C38 C37 H37A 110.0 . . ?
O7 C37 H37B 110.0 . . ?
C38 C37 H37B 110.0 . . ?
H37A C37 H37B 108.4 . . ?
O8 C38 C37 109.0(3) . . ?
O8 C38 H38A 109.9 . . ?
C37 C38 H38A 109.9 . . ?
O8 C38 H38B 109.9 . . ?
C37 C38 H38B 109.9 . . ?
H38A C38 H38B 108.3 . . ?
N2 C39 C21 110.9(3) . . ?
N2 C39 H39A 109.4 . . ?
C21 C39 H39A 109.4 . . ?
N2 C39 H39B 109.4 . . ?
C21 C39 H39B 109.4 . . ?
H39A C39 H39B 108.0 . . ?
C28 C41 C45 120.5(4) . . ?
C28 C41 H41 119.7 . . ?
C45 C41 H41 119.7 . . ?
O8 C42 C31 111.8(3) . . ?
O8 C42 H42A 109.3 . . ?
C31 C42 H42A 109.3 . . ?
O8 C42 H42B 109.3 . . ?
C31 C42 H42B 109.3 . . ?
H42A C42 H42B 107.9 . . ?
C50 C43 C36 121.2(4) . . ?
C50 C43 H43 119.4 . . ?
C36 C43 H43 119.4 . . ?
C34 C44 C49 121.2(4) . . ?
C34 C44 H44 119.4 . . ?
C49 C44 H44 119.4 . . ?
C41 C45 C49 119.3(4) . . ?
C41 C45 H45 120.3 . . ?
C49 C45 H45 120.3 . . ?
C36 C48 C53 121.0(5) . . ?
C36 C48 H48 119.5 . . ?
C53 C48 H48 119.5 . . ?
C44 C49 C45 119.5(5) . . ?
C44 C49 H49 120.2 . . ?
C45 C49 H49 120.2 . . ?
C54 C50 C43 119.8(5) . . ?
C54 C50 H50 120.1 . . ?
C43 C50 H50 120.1 . . ?
C54 C53 C48 118.7(5) . . ?
C54 C53 H53 120.6 . . ?
C48 C53 H53 120.6 . . ?
C50 C54 C53 121.1(5) . . ?
C50 C54 H54 119.5 . . ?
C53 C54 H54 119.5 . . ?
C14 C55 C20 120.0(3) . . ?
C14 C55 H55 120.0 . . ?
C20 C55 H55 120.0 . . ?
C30 N1 C27 117.0(3) . . ?
C23 N2 C39 120.8(3) . . ?
C23 N2 H2 119.6 . . ?
C39 N2 H2 119.6 . . ?
C10 N4 C33 122.0(3) . . ?
C10 N4 H4A 119.0 . . ?
C33 N4 H4A 119.0 . . ?
C19 N7 C29 123.8(3) . . ?
C19 N7 H5 118.1 . . ?
C29 N7 H5 118.1 . . ?
C15 N10 C35 122.5(3) . . ?
C15 N10 H3 118.8 . . ?
C35 N10 H3 118.8 . . ?
C9 O6 C22 118.4(3) . . ?
C37 O7 C13 114.0(2) . . ?
C38 O8 C42 113.4(3) . . ?
C12 O9 C31 118.0(3) . . ?
H1W O1W H2W 106.9 . . ?
H3W O2W H4W 107.1 . . ?
H5W O3W H6W 106.3 . . ?
H7W O4W H8W 100.8 . . ?
H10W O5W H9W 106.0 . . ?
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
N11 O5 1.322(3) . ?
N11 C7 1.346(4) . ?
N11 C6 1.349(4) . ?
C2 C6 1.366(4) . ?
C2 C4 1.387(4) . ?
C2 C10 1.497(4) . ?
C3 C11 1.367(4) . ?
C3 C9 1.376(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.385(4) . ?
C4 H4 0.9300 . ?
C5 C7 1.375(4) . ?
C5 C19 1.495(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.378(4) . ?
C8 C16 1.395(4) . ?
C8 H8 0.9300 . ?
C9 O6 1.375(4) . ?
C10 O4 1.219(4) . ?
C10 N4 1.327(4) . ?
C11 C17 1.389(4) . ?
C11 H11 0.9300 . ?
C12 O9 1.368(4) . ?
C12 C24 1.378(4) . ?
C12 C26 1.382(4) . ?
C13 O7 1.424(4) . ?
C13 C22 1.505(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C55 1.373(4) . ?
C14 C27 1.385(4) . ?
C14 C23 1.496(4) . ?
C15 O1 1.248(4) . ?
C15 N10 1.324(4) . ?
C15 C20 1.495(5) . ?
C16 C17 1.377(5) . ?
C16 H16 0.9300 . ?
C17 C35 1.509(4) . ?
C19 O3 1.225(4) . ?
C19 N7 1.337(4) . ?
C20 C30 1.376(4) . ?
C20 C55 1.378(4) . ?
C21 C25 1.371(5) . ?
C21 C32 1.381(5) . ?
C21 C39 1.505(4) . ?
C22 O6 1.428(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 O2 1.234(4) . ?
C23 N2 1.330(4) . ?
C24 C25 1.383(4) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C32 1.375(5) . ?
C26 H26 0.9300 . ?
C27 N1 1.334(4) . ?
C27 H27 0.9300 . ?
C28 C34 1.381(5) . ?
C28 C41 1.386(5) . ?
C28 C29 1.515(5) . ?
C29 N7 1.463(4) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 N1 1.332(4) . ?
C30 H30 0.9300 . ?
C31 O9 1.428(4) . ?
C31 C42 1.498(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32 0.9300 . ?
C33 N4 1.460(4) . ?
C33 C36 1.512(5) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C44 1.361(5) . ?
C34 H34 0.9300 . ?
C35 N10 1.456(4) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C48 1.364(5) . ?
C36 C43 1.382(5) . ?
C37 O7 1.415(4) . ?
C37 C38 1.498(5) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 O8 1.406(4) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 N2 1.466(4) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C41 C45 1.388(6) . ?
C41 H41 0.9300 . ?
C42 O8 1.441(4) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C50 1.373(6) . ?
C43 H43 0.9300 . ?
C44 C49 1.362(6) . ?
C44 H44 0.9300 . ?
C45 C49 1.391(6) . ?
C45 H45 0.9300 . ?
C48 C53 1.400(6) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 C54 1.353(7) . ?
C50 H50 0.9300 . ?
C53 C54 1.367(7) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
N2 H2 0.8600 . ?
N4 H4A 0.8600 . ?
N7 H5 0.8600 . ?
N10 H3 0.8600 . ?
O1W H1W 0.8911 . ?
O1W H2W 0.8774 . ?
O2W H3W 0.8900 . ?
O2W H4W 0.8546 . ?
O3W H5W 0.8442 . ?
O3W H6W 0.8877 . ?
O4W H7W 0.8516 . ?
O4W H8W 0.9515 . ?
O5W H10W 0.8629 . ?
O5W H9W 0.8702 . ?
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
C6 C2 C4 C5 0.6(5) . . . . ?
C10 C2 C4 C5 -177.5(3) . . . . ?
C2 C4 C5 C7 -1.9(5) . . . . ?
C2 C4 C5 C19 175.5(3) . . . . ?
O5 N11 C6 C2 179.2(3) . . . . ?
C7 N11 C6 C2 -1.1(5) . . . . ?
C4 C2 C6 N11 0.9(5) . . . . ?
C10 C2 C6 N11 179.1(3) . . . . ?
O5 N11 C7 C5 179.5(3) . . . . ?
C6 N11 C7 C5 -0.3(5) . . . . ?
C4 C5 C7 N11 1.8(5) . . . . ?
C19 C5 C7 N11 -175.8(3) . . . . ?
C11 C3 C9 O6 178.4(3) . . . . ?
C11 C3 C9 C8 -0.7(5) . . . . ?
C16 C8 C9 O6 -178.2(3) . . . . ?
C16 C8 C9 C3 0.8(5) . . . . ?
C6 C2 C10 O4 -13.8(5) . . . . ?
C4 C2 C10 O4 164.4(3) . . . . ?
C6 C2 C10 N4 168.0(3) . . . . ?
C4 C2 C10 N4 -13.9(5) . . . . ?
C9 C3 C11 C17 0.0(5) . . . . ?
C9 C8 C16 C17 -0.2(5) . . . . ?
C8 C16 C17 C11 -0.5(5) . . . . ?
C8 C16 C17 C35 -178.6(3) . . . . ?
C3 C11 C17 C16 0.6(5) . . . . ?
C3 C11 C17 C35 178.7(3) . . . . ?
C7 C5 C19 O3 -20.9(5) . . . . ?
C4 C5 C19 O3 161.7(3) . . . . ?
C7 C5 C19 N7 159.4(3) . . . . ?
C4 C5 C19 N7 -18.0(5) . . . . ?
O1 C15 C20 C30 0.8(5) . . . . ?
N10 C15 C20 C30 -179.2(3) . . . . ?
O1 C15 C20 C55 179.5(3) . . . . ?
N10 C15 C20 C55 -0.6(5) . . . . ?
O7 C13 C22 O6 -65.3(3) . . . . ?
C55 C14 C23 O2 176.6(3) . . . . ?
C27 C14 C23 O2 -5.4(5) . . . . ?
C55 C14 C23 N2 -4.9(5) . . . . ?
C27 C14 C23 N2 173.1(3) . . . . ?
O9 C12 C24 C25 -177.7(3) . . . . ?
C26 C12 C24 C25 0.8(5) . . . . ?
C32 C21 C25 C24 -1.8(5) . . . . ?
C39 C21 C25 C24 179.7(3) . . . . ?
C12 C24 C25 C21 0.2(5) . . . . ?
O9 C12 C26 C32 178.3(3) . . . . ?
C24 C12 C26 C32 -0.3(5) . . . . ?
C55 C14 C27 N1 0.3(5) . . . . ?
C23 C14 C27 N1 -177.8(3) . . . . ?
C34 C28 C29 N7 -79.8(4) . . . . ?
C41 C28 C29 N7 98.1(4) . . . . ?
C55 C20 C30 N1 0.1(5) . . . . ?
C15 C20 C30 N1 178.8(3) . . . . ?
C12 C26 C32 C21 -1.3(5) . . . . ?
C25 C21 C32 C26 2.3(5) . . . . ?
C39 C21 C32 C26 -179.2(3) . . . . ?
C41 C28 C34 C44 -0.7(5) . . . . ?
C29 C28 C34 C44 177.2(3) . . . . ?
C16 C17 C35 N10 -102.7(4) . . . . ?
C11 C17 C35 N10 79.3(4) . . . . ?
N4 C33 C36 C48 -115.3(4) . . . . ?
N4 C33 C36 C43 65.4(4) . . . . ?
O7 C37 C38 O8 -62.4(4) . . . . ?
C25 C21 C39 N2 -89.7(4) . . . . ?
C32 C21 C39 N2 91.9(4) . . . . ?
C34 C28 C41 C45 0.4(5) . . . . ?
C29 C28 C41 C45 -177.6(3) . . . . ?
O9 C31 C42 O8 -73.1(4) . . . . ?
C48 C36 C43 C50 -0.4(6) . . . . ?
C33 C36 C43 C50 179.0(3) . . . . ?
C28 C34 C44 C49 0.5(6) . . . . ?
C28 C41 C45 C49 0.3(6) . . . . ?
C43 C36 C48 C53 1.6(6) . . . . ?
C33 C36 C48 C53 -177.7(4) . . . . ?
C34 C44 C49 C45 0.2(7) . . . . ?
C41 C45 C49 C44 -0.5(6) . . . . ?
C36 C43 C50 C54 -0.6(7) . . . . ?
C36 C48 C53 C54 -1.9(7) . . . . ?
C43 C50 C54 C53 0.2(8) . . . . ?
C48 C53 C54 C50 1.0(8) . . . . ?
C27 C14 C55 C20 -0.5(5) . . . . ?
C23 C14 C55 C20 177.5(3) . . . . ?
C30 C20 C55 C14 0.2(5) . . . . ?
C15 C20 C55 C14 -178.4(3) . . . . ?
C20 C30 N1 C27 -0.2(5) . . . . ?
C14 C27 N1 C30 0.0(5) . . . . ?
O2 C23 N2 C39 3.3(5) . . . . ?
C14 C23 N2 C39 -175.1(3) . . . . ?
C21 C39 N2 C23 165.6(3) . . . . ?
O4 C10 N4 C33 -3.0(6) . . . . ?
C2 C10 N4 C33 175.2(3) . . . . ?
C36 C33 N4 C10 -95.8(4) . . . . ?
O3 C19 N7 C29 5.0(5) . . . . ?
C5 C19 N7 C29 -175.3(3) . . . . ?
C28 C29 N7 C19 103.4(4) . . . . ?
O1 C15 N10 C35 0.1(5) . . . . ?
C20 C15 N10 C35 -179.8(3) . . . . ?
C17 C35 N10 C15 -153.5(3) . . . . ?
C3 C9 O6 C22 178.9(3) . . . . ?
C8 C9 O6 C22 -2.0(4) . . . . ?
C13 C22 O6 C9 174.4(3) . . . . ?
C38 C37 O7 C13 178.2(3) . . . . ?
C22 C13 O7 C37 -163.5(3) . . . . ?
C37 C38 O8 C42 -177.2(3) . . . . ?
C31 C42 O8 C38 -105.7(4) . . . . ?
C24 C12 O9 C31 -4.4(5) . . . . ?
C26 C12 O9 C31 177.0(3) . . . . ?
C42 C31 O9 C12 -177.4(3) . . . . ?
