#------------------------------------------------------------------------------
#$Date: 2019-11-07 21:28:21 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223518 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/17/7231719.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_7231719
loop_
_publ_author_name
'Manna, Utsab'
'Das, Gopal'
_publ_section_title
;
 Halo-phenyl based linear dipodal receptors for entrapment of
 anions/anionic associations within neutral non-cooperative
 self-assemblies
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              65
_journal_paper_doi               10.1039/C8CE01558A
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C20 H16 Cl2 N4 O2, 2(C16 H36 N), 2(C H O3)'
_chemical_formula_sum            'C54 H90 Cl2 N6 O8'
_chemical_formula_weight         1022.22
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-08-05 deposited with the CCDC.
2018-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                92.095(7)
_cell_angle_beta                 99.967(7)
_cell_angle_gamma                107.977(7)
_cell_formula_units_Z            1
_cell_length_a                   8.4539(7)
_cell_length_b                   10.2145(8)
_cell_length_c                   18.1488(15)
_cell_measurement_reflns_used    1632
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.1850
_cell_measurement_theta_min      3.4480
_cell_volume                     1461.4(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_publication_material  'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0725
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9820
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.872
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.165
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_description       plate
_exptl_crystal_F_000             554.0
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   0.945
_exptl_transmission_factor_min   0.922
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       0.0032(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         5119
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1558
_refine_ls_R_factor_gt           0.0853
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0500P)²+3.0010P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2052
_refine_ls_wR_factor_ref         0.2478
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2468
_reflns_number_total             5119
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce01558a2.cif
_cod_data_source_block           ppda-p-Cl-TBAOH-HCO3-1b
_cod_depositor_comments
'Adding full bibliography for 7231714--7231722.cif.'
_cod_database_code               7231719
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_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
C26A C 0.6349(17) 0.928(2) 0.3735(14) 0.193(10) Uani 0.5 1 d D . P A 1
H26A H 0.6883 0.8639 0.3944 0.289 Uiso 0.5 1 calc R U P A 1
H26B H 0.6256 0.9882 0.4134 0.289 Uiso 0.5 1 calc R U P A 1
H26C H 0.7019 0.9825 0.3410 0.289 Uiso 0.5 1 calc R U P A 1
C26B C 0.504(3) 0.829(2) 0.4120(7) 0.199(11) Uani 0.5 1 d D . P A 2
H26E H 0.4041 0.7773 0.4293 0.298 Uiso 0.5 1 calc R U P A 2
H26F H 0.5525 0.9180 0.4405 0.298 Uiso 0.5 1 calc R U P A 2
H26D H 0.5850 0.7800 0.4183 0.298 Uiso 0.5 1 calc R U P A 2
Cl1 Cl 1.0543(3) 0.7445(2) 0.56730(9) 0.1293(8) Uani 1 1 d . . . . .
O2 O 0.6681(5) 0.5355(4) 0.1762(2) 0.0819(12) Uani 1 1 d . . . . .
O4 O 0.4898(5) 0.4004(4) 0.0800(2) 0.0849(12) Uani 1 1 d . . . . .
H4O H 0.4455 0.4070 0.0370 0.127 Uiso 1 1 calc R U . . .
O3 O 0.6490(5) 0.6085(4) 0.0626(2) 0.0881(13) Uani 1 1 d . . . . .
N2 N 0.9031(5) 0.8605(4) 0.1239(2) 0.0631(11) Uani 1 1 d . . . . .
H2N H 0.8168 0.7869 0.1120 0.076 Uiso 1 1 calc R U . . .
O1 O 1.0882(5) 0.9952(4) 0.22478(19) 0.0911(13) Uani 1 1 d . . . . .
N1 N 0.8964(5) 0.7884(4) 0.2401(2) 0.0643(11) Uani 1 1 d . . . . .
H1N H 0.8149 0.7190 0.2160 0.077 Uiso 1 1 calc R U . . .
C8 C 0.9555(6) 0.9347(5) 0.0639(3) 0.0556(12) Uani 1 1 d . . . . .
C7 C 0.9716(7) 0.8904(5) 0.1978(3) 0.0643(14) Uani 1 1 d . . . . .
C6 C 0.9381(6) 0.7850(5) 0.3185(3) 0.0600(13) Uani 1 1 d . . . . .
C10 C 1.1071(6) 1.0399(5) 0.0692(3) 0.0647(14) Uani 1 1 d . . . . .
H10 H 1.1806 1.0689 0.1154 0.078 Uiso 1 1 calc R U . . .
N3 N 0.1956(6) 0.4854(5) 0.2267(3) 0.0780(13) Uani 1 1 d . . . . .
C27 C 0.6106(6) 0.5211(5) 0.1080(3) 0.0640(13) Uani 1 1 d . . . . .
C9 C 0.8499(6) 0.8977(5) -0.0056(3) 0.0650(14) Uani 1 1 d . . . . .
H9 H 0.7461 0.8285 -0.0101 0.078 Uiso 1 1 calc R U . . .
C1 C 0.8705(7) 0.6603(6) 0.3476(3) 0.0700(15) Uani 1 1 d . . . . .
H1 H 0.8009 0.5841 0.3150 0.084 Uiso 1 1 calc R U . . .
C3 C 1.0060(8) 0.7586(7) 0.4708(3) 0.0827(18) Uani 1 1 d . . . . .
C5 C 1.0375(7) 0.8986(6) 0.3682(3) 0.0819(17) Uani 1 1 d . . . . .
H5 H 1.0802 0.9841 0.3504 0.098 Uiso 1 1 calc R U . . .
C19 C 0.2099(7) 0.5219(6) 0.1472(3) 0.0817(17) Uani 1 1 d . . . . .
H19A H 0.3288 0.5667 0.1464 0.098 Uiso 1 1 calc R U . . .
H19B H 0.1727 0.4365 0.1145 0.098 Uiso 1 1 calc R U . . .
C2 C 0.9038(7) 0.6470(7) 0.4229(3) 0.0788(16) Uani 1 1 d . . . . .
H2 H 0.8573 0.5627 0.4413 0.095 Uiso 1 1 calc R U . . .
C4 C 1.0728(8) 0.8846(7) 0.4438(3) 0.0908(19) Uani 1 1 d . . . . .
H4 H 1.1419 0.9602 0.4768 0.109 Uiso 1 1 calc R U . . .
C11 C 0.3056(7) 0.3941(7) 0.2473(3) 0.0865(18) Uani 1 1 d . . . . .
H11A H 0.2621 0.3111 0.2126 0.104 Uiso 1 1 calc R U . . .
H11B H 0.4195 0.4427 0.2403 0.104 Uiso 1 1 calc R U . . .
C20 C 0.1124(8) 0.6137(7) 0.1145(4) 0.095(2) Uani 1 1 d . . . . .
H20A H 0.1318 0.6919 0.1508 0.114 Uiso 1 1 calc R U . . .
H20B H -0.0079 0.5626 0.1042 0.114 Uiso 1 1 calc R U . . .
C15 C 0.0122(7) 0.4134(7) 0.2322(4) 0.0913(19) Uani 1 1 d . . . . .
H15A H 0.0093 0.3957 0.2842 0.110 Uiso 1 1 calc R U . . .
H15B H -0.0505 0.4774 0.2199 0.110 Uiso 1 1 calc R U . . .
C21 C 0.1656(10) 0.6657(8) 0.0426(4) 0.110(2) Uani 1 1 d . . . . .
H21A H 0.1743 0.5895 0.0119 0.132 Uiso 1 1 calc R U . . .
H21B H 0.0787 0.6983 0.0148 0.132 Uiso 1 1 calc R U . . .
C16 C -0.0794(8) 0.2814(8) 0.1845(4) 0.110(2) Uani 1 1 d . . . . .
H16A H -0.0130 0.2189 0.1911 0.132 Uiso 1 1 calc R U . . .
H16B H -0.0967 0.2987 0.1320 0.132 Uiso 1 1 calc R U . . .
C23 C 0.2547(8) 0.6174(7) 0.2799(4) 0.101(2) Uani 1 1 d . . . . .
H23A H 0.1792 0.6706 0.2650 0.121 Uiso 1 1 calc R U . . .
H23B H 0.2422 0.5917 0.3300 0.121 Uiso 1 1 calc R U . . .
C17 C -0.2496(9) 0.2165(9) 0.2071(5) 0.129(3) Uani 1 1 d . . . . .
H17A H -0.2287 0.1989 0.2594 0.155 Uiso 1 1 calc R U . . .
H17B H -0.3099 0.2836 0.2035 0.155 Uiso 1 1 calc R U . . .
C12 C 0.3158(10) 0.3523(9) 0.3256(4) 0.121(3) Uani 1 1 d . . . . .
H12A H 0.3492 0.4344 0.3607 0.146 Uiso 1 1 calc R U . . .
H12B H 0.2044 0.2947 0.3314 0.146 Uiso 1 1 calc R U . . .
C22 C 0.3322(11) 0.7806(8) 0.0564(5) 0.136(3) Uani 1 1 d . . . . .
H22A H 0.3241 0.8571 0.0861 0.205 Uiso 1 1 calc R U . . .
H22B H 0.3595 0.8098 0.0092 0.205 Uiso 1 1 calc R U . . .
H22C H 0.4195 0.7483 0.0827 0.205 Uiso 1 1 calc R U . . .
C13 C 0.4370(10) 0.2764(9) 0.3442(5) 0.128(3) Uani 1 1 d . . . . .
H13A H 0.5447 0.3294 0.3324 0.154 Uiso 1 1 calc R U . . .
H13B H 0.3960 0.1892 0.3130 0.154 Uiso 1 1 calc R U . . .
C24 C 0.4335(10) 0.7100(8) 0.2841(5) 0.134(3) Uani 1 1 d . . . . .
H24A H 0.4552 0.7255 0.2339 0.161 Uiso 1 1 calc R U . . .
H24B H 0.5127 0.6668 0.3092 0.161 Uiso 1 1 calc R U . . .
C18 C -0.3564(12) 0.0928(10) 0.1651(6) 0.173(4) Uani 1 1 d . . . . .
H18A H -0.3355 0.0920 0.1148 0.260 Uiso 1 1 calc R U . . .
H18B H -0.4726 0.0863 0.1638 0.260 Uiso 1 1 calc R U . . .
H18C H -0.3340 0.0155 0.1881 0.260 Uiso 1 1 calc R U . . .
C14 C 0.4653(12) 0.2476(11) 0.4262(5) 0.174(4) Uani 1 1 d . . . . .
H14A H 0.5388 0.3302 0.4564 0.261 Uiso 1 1 calc R U . . .
H14B H 0.5164 0.1758 0.4317 0.261 Uiso 1 1 calc R U . . .
H14C H 0.3585 0.2188 0.4424 0.261 Uiso 1 1 calc R U . . .
C25 C 0.4569(15) 0.8486(12) 0.3282(6) 0.205(6) Uani 1 1 d D . . . .
H25A H 0.4236 0.9086 0.2928 0.246 Uiso 0.5 1 calc DR U P A 1
H25B H 0.3787 0.8311 0.3627 0.246 Uiso 0.5 1 calc DR U P A 1
H25C H 0.520(10) 0.848(11) 0.377(2) 0.246 Uiso 0.5 1 d D U P B 2
H25D H 0.533(10) 0.881(14) 0.376(2) 0.246 Uiso 0.5 1 d D U P C 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 0.0000 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'
Cl Cl 0.1484 0.1585 '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
C25 C26A H26A 109.3 . .
C25 C26A H26B 109.6 . .
H26A C26A H26B 109.5 . .
C25 C26A H26C 109.5 . .
H26A C26A H26C 109.5 . .
H26B C26A H26C 109.5 . .
C25 C26B H26E 109.5 . .
C25 C26B H26F 109.5 . .
H26E C26B H26F 109.5 . .
C25 C26B H26D 109.5 . .
H26E C26B H26D 109.5 . .
H26F C26B H26D 109.5 . .
C25 C26B H25C 25(6) . .
H26E C26B H25C 133.8 . .
H26F C26B H25C 99.3 . .
H26D C26B H25C 93.1 . .
C25 C26B H25D 35(2) . .
H26E C26B H25D 139.8 . .
H26F C26B H25D 80.1 . .
H26D C26B H25D 103.1 . .
H25C C26B H25D 20(10) . .
C27 O4 H4O 109.5 . .
C7 N2 C8 128.0(4) . .
C7 N2 H2N 116.0 . .
C8 N2 H2N 116.0 . .
C7 N1 C6 127.3(4) . .
C7 N1 H1N 116.4 . .
C6 N1 H1N 116.3 . .
C9 C8 C10 117.5(4) . .
C9 C8 N2 117.7(4) . .
C10 C8 N2 124.7(4) . .
O1 C7 N2 124.5(4) . .
O1 C7 N1 123.3(5) . .
N2 C7 N1 112.3(4) . .
C5 C6 C1 118.3(5) . .
C5 C6 N1 124.3(5) . .
C1 C6 N1 117.4(5) . .
C8 C10 C9 120.1(4) . 2_775
C8 C10 H10 120.0 . .
C9 C10 H10 120.0 2_775 .
C19 N3 C11 107.0(4) . .
C19 N3 C15 111.1(4) . .
C11 N3 C15 111.7(5) . .
C19 N3 C23 109.5(5) . .
C11 N3 C23 111.4(5) . .
C15 N3 C23 106.0(5) . .
O2 C27 O3 126.6(5) . .
O2 C27 O4 116.9(5) . .
O3 C27 O4 116.4(5) . .
C8 C9 C10 122.4(4) . 2_775
C8 C9 H9 118.8 . .
C10 C9 H9 118.8 2_775 .
C2 C1 C6 121.6(5) . .
C2 C1 H1 119.2 . .
C6 C1 H1 119.2 . .
C2 C3 C4 120.5(5) . .
C2 C3 Cl1 120.5(5) . .
C4 C3 Cl1 119.0(5) . .
C4 C5 C6 120.0(5) . .
C4 C5 H5 120.0 . .
C6 C5 H5 120.0 . .
C20 C19 N3 116.8(5) . .
C20 C19 H19A 108.1 . .
N3 C19 H19A 108.1 . .
C20 C19 H19B 108.1 . .
N3 C19 H19B 108.1 . .
H19A C19 H19B 107.3 . .
C3 C2 C1 119.3(5) . .
C3 C2 H2 120.4 . .
C1 C2 H2 120.4 . .
C5 C4 C3 120.3(6) . .
C5 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
C12 C11 N3 115.5(5) . .
C12 C11 H11A 108.4 . .
N3 C11 H11A 108.4 . .
C12 C11 H11B 108.4 . .
N3 C11 H11B 108.4 . .
H11A C11 H11B 107.5 . .
C19 C20 C21 111.2(5) . .
C19 C20 H20A 109.4 . .
C21 C20 H20A 109.4 . .
C19 C20 H20B 109.4 . .
C21 C20 H20B 109.4 . .
H20A C20 H20B 108.0 . .
C16 C15 N3 117.7(5) . .
C16 C15 H15A 107.9 . .
N3 C15 H15A 107.9 . .
C16 C15 H15B 107.9 . .
N3 C15 H15B 107.9 . .
H15A C15 H15B 107.2 . .
C22 C21 C20 112.9(7) . .
C22 C21 H21A 109.0 . .
C20 C21 H21A 109.0 . .
C22 C21 H21B 109.0 . .
C20 C21 H21B 109.0 . .
H21A C21 H21B 107.8 . .
C15 C16 C17 109.0(7) . .
C15 C16 H16A 109.9 . .
C17 C16 H16A 109.9 . .
C15 C16 H16B 109.9 . .
C17 C16 H16B 109.9 . .
H16A C16 H16B 108.3 . .
C24 C23 N3 116.8(5) . .
C24 C23 H23A 108.1 . .
N3 C23 H23A 108.1 . .
C24 C23 H23B 108.1 . .
N3 C23 H23B 108.1 . .
H23A C23 H23B 107.3 . .
C18 C17 C16 116.5(8) . .
C18 C17 H17A 108.2 . .
C16 C17 H17A 108.2 . .
C18 C17 H17B 108.2 . .
C16 C17 H17B 108.2 . .
H17A C17 H17B 107.3 . .
C13 C12 C11 112.7(6) . .
C13 C12 H12A 109.1 . .
C11 C12 H12A 109.1 . .
C13 C12 H12B 109.1 . .
C11 C12 H12B 109.1 . .
H12A C12 H12B 107.8 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C12 C13 C14 113.7(7) . .
C12 C13 H13A 108.8 . .
C14 C13 H13A 108.8 . .
C12 C13 H13B 108.8 . .
C14 C13 H13B 108.8 . .
H13A C13 H13B 107.7 . .
C23 C24 C25 108.6(8) . .
C23 C24 H24A 110.0 . .
C25 C24 H24A 109.9 . .
C23 C24 H24B 110.0 . .
C25 C24 H24B 110.1 . .
H24A C24 H24B 108.4 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C26B C25 C24 106.5(13) . .
C26A C25 C24 117.6(12) . .
C26A C25 H25A 107.8 . .
C24 C25 H25A 108.0 . .
C26A C25 H25B 107.9 . .
C24 C25 H25B 107.9 . .
H25A C25 H25B 107.2 . .
C26B C25 H25C 17(6) . .
C24 C25 H25C 107(6) . .
C26B C25 H25D 32(6) . .
C24 C25 H25D 123(10) . .
H25C C25 H25D 20(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C26A C25 1.5393(11) .
C26A H26A 0.9600 .
C26A H26B 0.9600 .
C26A H26C 0.9600 .
C26B C25 1.5395(10) .
C26B H26E 0.9600 .
C26B H26F 0.9600 .
C26B H26D 0.9600 .
C26B H25C 0.69(6) .
C26B H25D 0.88(10) .
Cl1 C3 1.750(5) .
O2 C27 1.235(6) .
O4 C27 1.349(6) .
O4 H4O 0.8200 .
O3 C27 1.245(6) .
N2 C7 1.349(6) .
N2 C8 1.405(5) .
N2 H2N 0.8600 .
O1 C7 1.225(6) .
N1 C7 1.379(6) .
N1 C6 1.409(6) .
N1 H1N 0.8600 .
C8 C9 1.378(6) .
C8 C10 1.381(6) .
C6 C5 1.387(7) .
C6 C1 1.390(7) .
C10 C9 1.388(6) 2_775
C10 H10 0.9300 .
N3 C19 1.519(7) .
N3 C11 1.522(7) .
N3 C15 1.520(7) .
N3 C23 1.524(7) .
C9 C10 1.388(6) 2_775
C9 H9 0.9300 .
C1 C2 1.369(7) .
C1 H1 0.9300 .
C3 C2 1.364(8) .
C3 C4 1.382(8) .
C5 C4 1.375(7) .
C5 H5 0.9300 .
C19 C20 1.503(8) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C2 H2 0.9300 .
C4 H4 0.9300 .
C11 C12 1.494(8) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C20 C21 1.514(8) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C15 C16 1.485(9) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C21 C22 1.503(10) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C16 C17 1.520(9) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C23 C24 1.502(9) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C17 C18 1.407(10) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C12 C13 1.468(9) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C13 C14 1.519(10) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C24 C25 1.541(12) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C25 H25C 0.961(8) .
C25 H25D 0.964(16) .
