#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:02:05 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180328 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/42/7154208.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_7154208
loop_
_publ_author_name
'Kobayashi, Mutsumi'
'Takatsuka, Mei'
'Sekiya, Ryo'
'Haino, Takeharu'
_publ_section_title
;
 Molecular recognition of upper rim functionalized cavitand and its unique
 dimeric capsule in the solid state.
;
_journal_issue                   6
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              1647
_journal_page_last               1653
_journal_paper_doi               10.1039/c4ob02251c
_journal_volume                  13
_journal_year                    2015
_chemical_formula_moiety         'C112 H96 N8 O8, (C H3 N O)'
_chemical_formula_sum            'C113 H99 N9 O10'
_chemical_formula_weight         1743.01
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           126
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      126
_symmetry_space_group_name_Hall  '-P 4a 2bc'
_symmetry_space_group_name_H-M   'P 4/n n c :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2014-09-18T10:14:55-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.221(3)
_cell_length_b                   19.221(3)
_cell_length_c                   26.996(4)
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      23.26
_cell_measurement_theta_min      2.49
_cell_volume                     9974(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.882
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bluker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0137
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            81727
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.154
_diffrn_reflns_theta_min         2.119
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_description       block
_exptl_crystal_F_000             3680
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.827
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         3995
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0984
_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)+(0.1467P)²+15.4790P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2778
_refine_ls_wR_factor_ref         0.2863
_reflns_number_gt                3440
_reflns_number_total             3995
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4ob02251c2.cif
_cod_data_source_block           cavitand
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7154208--7154209.cif.
;
_cod_original_sg_symbol_H-M      'P 4/n n c'
_cod_database_code               7154208
#BEGIN Tags that were not found in dictionaries:
_shelx_estimated_absorpt_t_min   0.984
_shelx_estimated_absorpt_t_max   0.989
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y+1/2, -z+1/2'
'-x+1/2, -y+1/2, z'
'-x+1/2, y, -z+1/2'
'y, x, -z+1/2'
'y, -x+1/2, z'
'-y+1/2, x, z'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'-x, y-1/2, z-1/2'
'x-1/2, y-1/2, -z'
'x-1/2, -y, z-1/2'
'-y, -x, z-1/2'
'-y, x-1/2, -z'
'y-1/2, -x, -z'
'y-1/2, x-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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.11876(16) 0.28905(18) 0.53925(12) 0.0415(8) Uani 1 1 d . . . . .
H1 H 0.142 0.2822 0.5699 0.05 Uiso 1 1 calc R U . . .
C2 C 0.08409(16) 0.23308(18) 0.51787(12) 0.0417(8) Uani 1 1 d . . . . .
C3 C 0.05143(17) 0.2446(2) 0.47272(13) 0.0477(9) Uani 1 1 d . . . . .
C4 C 0.05309(18) 0.3086(2) 0.44831(13) 0.0495(10) Uani 1 1 d . . . . .
C5 C 0.08833(18) 0.3631(2) 0.47131(13) 0.0482(9) Uani 1 1 d . . . . .
C6 C 0.12081(17) 0.35467(18) 0.51749(12) 0.0429(8) Uani 1 1 d . . . . .
C7 C 0.08501(18) 0.1605(2) 0.54023(13) 0.0473(9) Uani 1 1 d . . . . .
H7 H 0.0415 0.1368 0.5288 0.057 Uiso 1 1 calc R U . . .
C8 C 0.0833(2) 0.1597(2) 0.59726(14) 0.0547(10) Uani 1 1 d . . . . .
H8A H 0.1263 0.182 0.6097 0.066 Uiso 1 1 calc R U . . .
H8B H 0.0435 0.1883 0.6086 0.066 Uiso 1 1 calc R U . . .
C9 C 0.0772(3) 0.0873(3) 0.62040(15) 0.0712(13) Uani 1 1 d . . . . .
H9 H 0.1193 0.0599 0.6108 0.085 Uiso 1 1 calc R U . . .
C10 C 0.0129(3) 0.0479(3) 0.6023(3) 0.113(2) Uani 1 1 d . . . . .
H10A H -0.0287 0.0764 0.6079 0.169 Uiso 1 1 calc R U . . .
H10B H 0.0085 0.0041 0.6205 0.169 Uiso 1 1 calc R U . . .
H10C H 0.0176 0.0381 0.5668 0.169 Uiso 1 1 calc R U . . .
C11 C 0.0762(5) 0.0935(4) 0.67680(19) 0.130(3) Uani 1 1 d . . . . .
H11A H 0.1214 0.1106 0.6884 0.196 Uiso 1 1 calc R U . . .
H11B H 0.067 0.0477 0.6914 0.196 Uiso 1 1 calc R U . . .
H11C H 0.0397 0.1261 0.6868 0.196 Uiso 1 1 calc R U . . .
C12 C 0.01806(19) 0.3180(2) 0.39912(13) 0.0528(10) Uani 1 1 d . . . . .
C13 C 0.0558(2) 0.3319(3) 0.35677(16) 0.0757(15) Uani 1 1 d . . . . .
H13 H 0.1051 0.3343 0.3587 0.091 Uiso 1 1 calc R U . . .
C14 C 0.0236(2) 0.3423(3) 0.31166(16) 0.0797(15) Uani 1 1 d . . . . .
H14 H 0.051 0.3522 0.2832 0.096 Uiso 1 1 calc R U . . .
C15 C -0.0484(2) 0.3385(2) 0.30736(14) 0.0593(11) Uani 1 1 d . . . . .
C16 C -0.0856(2) 0.3238(3) 0.34963(14) 0.0626(12) Uani 1 1 d . . . . .
H16 H -0.1348 0.3209 0.3479 0.075 Uiso 1 1 calc R U . . .
C17 C -0.0527(2) 0.3131(3) 0.39468(15) 0.0619(11) Uani 1 1 d . . . . .
H17 H -0.0798 0.3021 0.423 0.074 Uiso 1 1 calc R U . . .
C18 C 0.0503(2) 0.1442(2) 0.42177(14) 0.0578(11) Uani 1 1 d . . . . .
H18A H 0.0916 0.1682 0.4081 0.069 Uiso 1 1 calc R U . . .
H18B H 0.0211 0.129 0.3936 0.069 Uiso 1 1 calc R U . . .
O1 O 0.01208(13) 0.19129(15) 0.45122(10) 0.0576(8) Uani 1 1 d . . . . .
O2 O 0.08508(14) 0.42782(14) 0.44883(9) 0.0552(7) Uani 1 1 d . . . . .
C29 C 0.25 0.25 0.4475(3) 0.0503(17) Uani 1 4 d S T P . .
H29A H 0.2966 0.2617 0.4596 0.075 Uiso 0.25 1 calc R U P . .
H29B H 0.2368 0.2038 0.4596 0.075 Uiso 0.25 1 calc R U P . .
H29C H 0.2165 0.2845 0.4596 0.075 Uiso 0.25 1 calc R U P . .
N3 N 0.25 0.25 0.3923(2) 0.0492(15) Uani 1 4 d S T P . .
O3 O 0.1974(3) 0.2359(5) 0.3710(2) 0.0822(19) Uani 0.5 1 d . . P . .
C19A C -0.0518(3) 0.3845(4) 0.2251(3) 0.068(4) Uani 0.460(5) 1 d G . P A 1
H19A H -0.0095 0.4078 0.2323 0.081 Uiso 0.460(5) 1 calc R U P A 1
N1A N -0.0828(4) 0.3923(4) 0.1789(3) 0.066(3) Uani 0.460(5) 1 d G . P A 1
C21A C -0.1448(3) 0.3582(4) 0.16835(17) 0.040(3) Uani 0.460(5) 1 d G . P A 1
C22A C -0.1759(2) 0.3163(4) 0.20402(17) 0.054(2) Uani 0.460(5) 1 d G . P A 1
H22A H -0.2183 0.293 0.1968 0.064 Uiso 0.460(5) 1 calc R U P A 1
C23A C -0.1449(3) 0.3085(4) 0.25022(17) 0.050(2) Uani 0.460(5) 1 d G . P A 1
H23A H -0.1662 0.2799 0.2746 0.06 Uiso 0.460(5) 1 calc R U P A 1
C20A C -0.0829(3) 0.3426(4) 0.2608(2) 0.046(3) Uani 0.460(5) 1 d G . P A 1
C24A C -0.1750(5) 0.3624(7) 0.1222(3) 0.133(3) Uani 0.460(5) 1 d G . P A 1
C25A C -0.1496(6) 0.4119(6) 0.0893(4) 0.133(3) Uani 0.460(5) 1 d G . P A 1
H25A H -0.1117 0.4407 0.0986 0.16 Uiso 0.460(5) 1 calc R U P A 1
C26A C -0.1797(6) 0.4191(6) 0.0428(3) 0.133(3) Uani 0.460(5) 1 d G . P A 1
H26A H -0.1624 0.453 0.0203 0.16 Uiso 0.460(5) 1 calc R U P A 1
C27A C -0.2353(6) 0.3769(6) 0.0292(2) 0.133(3) Uani 0.460(5) 1 d G . P A 1
H27A H -0.2559 0.3819 -0.0026 0.16 Uiso 0.460(5) 1 calc R U P A 1
C28A C -0.2607(5) 0.3274(6) 0.0621(3) 0.133(3) Uani 0.460(5) 1 d G . P A 1
H28A H -0.2986 0.2986 0.0528 0.16 Uiso 0.460(5) 1 calc R U P A 1
N2A N -0.2305(5) 0.3202(6) 0.1086(3) 0.133(3) Uani 0.460(5) 1 d G . P A 1
C19B C -0.0473(3) 0.3525(5) 0.2137(3) 0.061(3) Uani 0.540(5) 1 d G . P A 2
H19B H 0.0005 0.34 0.2145 0.074 Uiso 0.540(5) 1 calc R U P A 2
N1B N -0.0803(4) 0.3636(4) 0.1686(2) 0.064(3) Uani 0.540(5) 1 d G . P A 2
C21B C -0.1502(4) 0.3818(5) 0.16744(17) 0.071(4) Uani 0.540(5) 1 d G . P A 2
C22B C -0.1872(3) 0.3889(5) 0.2114(2) 0.095(4) Uani 0.540(5) 1 d G . P A 2
H22B H -0.235 0.4014 0.2106 0.114 Uiso 0.540(5) 1 calc R U P A 2
C23B C -0.1542(3) 0.3778(5) 0.25653(17) 0.100(4) Uani 0.540(5) 1 d G . P A 2
H23B H -0.1795 0.3826 0.2866 0.12 Uiso 0.540(5) 1 calc R U P A 2
C20B C -0.0842(3) 0.3595(5) 0.2577(2) 0.067(4) Uani 0.540(5) 1 d G . P A 2
C24B C -0.1758(2) 0.3875(3) 0.11956(12) 0.0580(11) Uani 0.540(5) 1 d G . P A 2
C25B C -0.13728(16) 0.3944(3) 0.07624(16) 0.0580(11) Uani 0.540(5) 1 d G . P A
2
H25B H -0.0879 0.3935 0.0775 0.07 Uiso 0.540(5) 1 calc R U P A 2
C26B C -0.1711(2) 0.4025(3) 0.03108(13) 0.0580(11) Uani 0.540(5) 1 d G . P A 2
H26B H -0.1447 0.4072 0.0015 0.07 Uiso 0.540(5) 1 calc R U P A 2
C27B C -0.2433(2) 0.4038(3) 0.02924(11) 0.0580(11) Uani 0.540(5) 1 d G . P A 2
H27B H -0.2664 0.4093 -0.0016 0.07 Uiso 0.540(5) 1 calc R U P A 2
C28B C -0.28180(17) 0.3970(3) 0.07256(14) 0.0580(11) Uani 0.540(5) 1 d G . P A
2
H28B H -0.3312 0.3978 0.0713 0.07 Uiso 0.540(5) 1 calc R U P A 2
N2B N -0.2480(2) 0.3888(3) 0.11772(11) 0.0580(11) Uani 0.540(5) 1 d G . P A 2
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 0 '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 0.006 '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
C2 C1 C6 122.6(3) . .
C2 C1 H1 118.7 . .
C6 C1 H1 118.7 . .
C3 C2 C1 117.3(3) . .
C3 C2 C7 120.0(3) . .
C1 C2 C7 122.6(3) . .
C2 C3 C4 123.0(3) . .
C2 C3 O1 119.5(4) . .
C4 C3 O1 117.5(3) . .
C5 C4 C3 117.6(3) . .
C5 C4 C12 121.4(4) . .
C3 C4 C12 121.0(3) . .
O2 C5 C4 117.3(3) . .
O2 C5 C6 120.9(3) . .
C4 C5 C6 121.6(4) . .
C1 C6 C5 117.8(3) . .
C1 C6 C7 122.4(3) . 6
C5 C6 C7 119.6(3) . 6
C6 C7 C2 108.0(3) 7 .
C6 C7 C8 114.5(3) 7 .
C2 C7 C8 113.9(3) . .
C6 C7 H7 106.6 7 .
C2 C7 H7 106.6 . .
C8 C7 H7 106.6 . .
C9 C8 C7 114.7(3) . .
C9 C8 H8A 108.6 . .
C7 C8 H8A 108.6 . .
C9 C8 H8B 108.6 . .
C7 C8 H8B 108.6 . .
H8A C8 H8B 107.6 . .
C11 C9 C10 110.3(5) . .
C11 C9 C8 109.7(4) . .
C10 C9 C8 112.4(5) . .
C11 C9 H9 108.1 . .
C10 C9 H9 108.1 . .
C8 C9 H9 108.1 . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C17 C12 C13 117.6(4) . .
C17 C12 C4 121.0(4) . .
C13 C12 C4 121.4(3) . .
C12 C13 C14 121.6(4) . .
C12 C13 H13 119.2 . .
C14 C13 H13 119.2 . .
C13 C14 C15 120.8(4) . .
C13 C14 H14 119.6 . .
C15 C14 H14 119.6 . .
C16 C15 C14 117.2(4) . .
C16 C15 C20A 120.2(4) . .
C14 C15 C20A 122.3(5) . .
C16 C15 C20B 122.5(4) . .
C14 C15 C20B 119.8(5) . .
C15 C16 C17 121.4(4) . .
C15 C16 H16 119.3 . .
C17 C16 H16 119.3 . .
C12 C17 C16 121.3(4) . .
C12 C17 H17 119.3 . .
C16 C17 H17 119.3 . .
O1 C18 O2 112.3(3) . 7
O1 C18 H18A 109.1 . .
O2 C18 H18A 109.1 7 .
O1 C18 H18B 109.1 . .
O2 C18 H18B 109.1 7 .
H18A C18 H18B 107.9 . .
C3 O1 C18 115.0(3) . .
C5 O2 C18 117.2(3) . 6
N3 C29 H29A 109.5 . .
N3 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
N3 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
O3 N3 O3 76.6(3) 7 3
O3 N3 O3 122.4(8) 7 6
O3 N3 O3 76.6(3) 3 6
O3 N3 O3 76.6(3) 7 .
O3 N3 O3 122.4(8) 3 .
O3 N3 O3 76.6(3) 6 .
O3 N3 C29 118.8(4) 7 .
O3 N3 C29 118.8(4) 3 .
O3 N3 C29 118.8(4) 6 .
O3 N3 C29 118.8(4) . .
N3 O3 O3 51.72(17) . 7
N3 O3 O3 51.72(17) . 6
O3 O3 O3 90.003(2) 7 6
N1A C19A C20A 120 . .
N1A C19A H19A 120 . .
C20A C19A H19A 120 . .
C21A N1A C19A 120 . .
C24A C21A N1A 121.3(6) . .
C24A C21A C22A 118.7(6) . .
N1A C21A C22A 120 . .
C21A C22A C23A 120 . .
C21A C22A H22A 120 . .
C23A C22A H22A 120 . .
C20A C23A C22A 120 . .
C20A C23A H23A 120 . .
C22A C23A H23A 120 . .
C23A C20A C19A 120 . .
C23A C20A C15 123.6(5) . .
C19A C20A C15 116.4(5) . .
C21A C24A C25A 118.1(7) . .
C21A C24A N2A 121.9(7) . .
C25A C24A N2A 120 . .
C26A C25A C24A 120 . .
C26A C25A H25A 120 . .
C24A C25A H25A 120 . .
C25A C26A C27A 120 . .
C25A C26A H26A 120 . .
C27A C26A H26A 120 . .
C28A C27A C26A 120 . .
C28A C27A H27A 120 . .
C26A C27A H27A 120 . .
N2A C28A C27A 120 . .
N2A C28A H28A 120 . .
C27A C28A H28A 120 . .
C28A N2A C24A 120 . .
N1B C19B C20B 120 . .
N1B C19B H19B 120 . .
C20B C19B H19B 120 . .
C21B N1B C19B 120 . .
C24B C21B C22B 127.4(5) . .
C24B C21B N1B 112.5(5) . .
C22B C21B N1B 120 . .
C21B C22B C23B 120 . .
C21B C22B H22B 120 . .
C23B C22B H22B 120 . .
C20B C23B C22B 120 . .
C20B C23B H23B 120 . .
C22B C23B H23B 120 . .
C23B C20B C19B 120 . .
C23B C20B C15 120.7(4) . .
C19B C20B C15 118.9(4) . .
C21B C24B C25B 127.1(4) . .
C21B C24B N2B 112.8(4) . .
C25B C24B N2B 120 . .
C24B C25B C26B 120 . .
C24B C25B H25B 120 . .
C26B C25B H25B 120 . .
C27B C26B C25B 120 . .
C27B C26B H26B 120 . .
C25B C26B H26B 120 . .
C26B C27B C28B 120 . .
C26B C27B H27B 120 . .
C28B C27B H27B 120 . .
N2B C28B C27B 120 . .
N2B C28B H28B 120 . .
C27B C28B H28B 120 . .
C28B N2B C24B 120 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.391(5) .
C1 C6 1.392(5) .
C1 H1 0.95 .
C2 C3 1.389(5) .
C2 C7 1.520(5) .
C3 C4 1.396(6) .
C3 O1 1.399(4) .
C4 C5 1.395(5) .
C4 C12 1.500(5) .
C5 O2 1.385(5) .
C5 C6 1.404(5) .
C6 C7 1.518(5) 6
C7 C6 1.518(5) 7
C7 C8 1.540(5) .
C7 H7 1 .
C8 C9 1.531(6) .
C8 H8A 0.99 .
C8 H8B 0.99 .
C9 C11 1.527(6) .
C9 C10 1.530(7) .
C9 H9 1 .
C10 H10A 0.98 .
C10 H10B 0.98 .
C10 H10C 0.98 .
C11 H11A 0.98 .
C11 H11B 0.98 .
C11 H11C 0.98 .
C12 C17 1.368(5) .
C12 C13 1.380(6) .
C13 C14 1.380(6) .
C13 H13 0.95 .
C14 C15 1.392(6) .
C14 H14 0.95 .
C15 C16 1.376(6) .
C15 C20A 1.424(6) .
C15 C20B 1.560(7) .
C16 C17 1.386(5) .
C16 H16 0.95 .
C17 H17 0.95 .
C18 O1 1.411(5) .
C18 O2 1.415(5) 7
C18 H18A 0.99 .
C18 H18B 0.99 .
O2 C18 1.415(5) 6
C29 N3 1.489(9) .
C29 H29A 0.98 .
C29 H29B 0.98 .
C29 H29C 0.98 .
N3 O3 1.194(6) 7
N3 O3 1.194(6) 3
N3 O3 1.194(6) 6
N3 O3 1.194(6) .
O3 O3 1.480(9) 7
O3 O3 1.480(9) 6
C19A N1A 1.39 .
C19A C20A 1.39 .
C19A H19A 0.95 .
N1A C21A 1.39 .
C21A C24A 1.376(7) .
C21A C22A 1.39 .
C22A C23A 1.39 .
C22A H22A 0.95 .
C23A C20A 1.39 .
C23A H23A 0.95 .
C24A C25A 1.39 .
C24A N2A 1.39 .
C25A C26A 1.39 .
C25A H25A 0.95 .
C26A C27A 1.39 .
C26A H26A 0.95 .
C27A C28A 1.39 .
C27A H27A 0.95 .
C28A N2A 1.39 .
C28A H28A 0.95 .
C19B N1B 1.39 .
C19B C20B 1.39 .
C19B H19B 0.95 .
N1B C21B 1.39 .
C21B C24B 1.387(5) .
C21B C22B 1.39 .
C22B C23B 1.39 .
C22B H22B 0.95 .
C23B C20B 1.39 .
C23B H23B 0.95 .
C24B C25B 1.39 .
C24B N2B 1.39 .
C25B C26B 1.39 .
C25B H25B 0.95 .
C26B C27B 1.39 .
C26B H26B 0.95 .
C27B C28B 1.39 .
C27B H27B 0.95 .
C28B N2B 1.39 .
C28B H28B 0.95 .
