#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/10/2221071.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2221071
loop_
_publ_author_name
'Lu, Ran-zhe'
'Zhang, Min'
'Han, Lu-na'
'Wang, Bin'
'Wang, Hai-bo'
_publ_section_title
;
 Bis{6-[4-(2-ethyoxyphenyldiazenyl)phenoxy]hexanol} monohydrate
;
_journal_coeditor_code           HB2877
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o509
_journal_paper_doi               10.1107/S1600536808043924
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '2C20 H26 N2 O3, H2 O'
_chemical_formula_moiety         '2(C20 H26 N2 O3), H2 O'
_chemical_formula_sum            'C40 H54 N4 O7'
_chemical_formula_weight         702.87
_chemical_name_systematic
;
Bis{6-[4-(2-ethyoxyphenyldiazenyl)phenoxy]hexanol} monohydrate
;
_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                90.46(3)
_cell_angle_beta                 98.46(3)
_cell_angle_gamma                106.10(3)
_cell_formula_units_Z            2
_cell_length_a                   7.4586(7)
_cell_length_b                   11.5674(11)
_cell_length_c                   24.070(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      9
_cell_volume                     1970.9(5)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_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  0.0769
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            7726
_diffrn_reflns_theta_full        25.27
_diffrn_reflns_theta_max         25.27
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al.,  1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.302
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         7134
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1476
_refine_ls_R_factor_gt           0.0739
_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)+(0.05P)²+1.3P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1516
_refine_ls_wR_factor_ref         0.1812
_reflns_number_gt                3403
_reflns_number_total             7134
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb2877.cif
_cod_data_source_block           I
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2221071
_cod_database_fobs_code          2221071
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O OW 0.5276(4) 0.9282(2) -0.24533(12) 0.0971(10) Uani d . 1 . .
H HWB 0.4522 0.8576 -0.2505 0.117 Uiso d R 1 . .
H HWA 0.4667 0.9734 -0.2339 0.117 Uiso d R 1 . .
O O1 -0.2094(4) 0.8215(3) 0.72415(13) 0.1066(11) Uani d . 1 . .
H H1A -0.2390 0.8873 0.7249 0.128 Uiso d R 1 . .
O O2 -0.2623(4) 0.2599(2) 0.47771(11) 0.0815(8) Uani d . 1 . .
O O3 -0.2369(4) -0.2649(2) 0.26105(10) 0.0694(7) Uani d . 1 . .
N N1 -0.2457(5) -0.2022(3) 0.41759(13) 0.0670(9) Uani d . 1 . .
N N2 -0.2520(4) -0.2221(2) 0.36679(13) 0.0592(8) Uani d . 1 . .
C C1 -0.2298(6) 0.7803(4) 0.66703(19) 0.0878(14) Uani d . 1 . .
H H1C -0.1298 0.8320 0.6495 0.105 Uiso calc R 1 . .
H H1D -0.3495 0.7864 0.6472 0.105 Uiso calc R 1 . .
C C2 -0.2224(6) 0.6527(3) 0.66147(16) 0.0724(11) Uani d . 1 . .
H H2B -0.3242 0.6014 0.6784 0.087 Uiso calc R 1 . .
H H2C -0.1043 0.6467 0.6825 0.087 Uiso calc R 1 . .
C C3 -0.2381(6) 0.6057(3) 0.60160(16) 0.0725(11) Uani d . 1 . .
H H3A -0.1302 0.6523 0.5856 0.087 Uiso calc R 1 . .
H H3B -0.3509 0.6176 0.5796 0.087 Uiso calc R 1 . .
C C4 -0.2468(5) 0.4737(3) 0.59679(15) 0.0639(10) Uani d . 1 . .
H H4A -0.3572 0.4271 0.6117 0.077 Uiso calc R 1 . .
H H4B -0.1363 0.4615 0.6200 0.077 Uiso calc R 1 . .
C C5 -0.2556(6) 0.4259(3) 0.53730(15) 0.0674(10) Uani d . 1 . .
H H5A -0.3703 0.4327 0.5144 0.081 Uiso calc R 1 . .
H H5B -0.1490 0.4747 0.5214 0.081 Uiso calc R 1 . .
C C6 -0.2523(6) 0.2965(3) 0.53547(15) 0.0682(11) Uani d . 1 . .
H H6A -0.1369 0.2886 0.5575 0.082 Uiso calc R 1 . .
H H6B -0.3589 0.2464 0.5509 0.082 Uiso calc R 1 . .
C C7 -0.2574(5) 0.1447(3) 0.46608(16) 0.0641(10) Uani d . 1 . .
C C8 -0.2501(6) 0.0598(3) 0.50434(16) 0.0780(12) Uani d . 1 . .
H H8A -0.2476 0.0779 0.5422 0.094 Uiso calc R 1 . .
C C9 -0.2466(6) -0.0536(4) 0.48678(16) 0.0810(13) Uani d . 1 . .
H H9A -0.2415 -0.1114 0.5131 0.097 Uiso calc R 1 . .
C C10 -0.2504(5) -0.0821(3) 0.43104(15) 0.0578(9) Uani d . 1 . .
C C11 -0.2537(6) 0.0043(3) 0.39299(16) 0.0712(11) Uani d . 1 . .
H H11A -0.2522 -0.0129 0.3553 0.085 Uiso calc R 1 . .
C C12 -0.2592(6) 0.1153(4) 0.40993(16) 0.0804(13) Uani d . 1 . .
H H12A -0.2643 0.1728 0.3834 0.096 Uiso calc R 1 . .
C C13 -0.2518(5) -0.3409(3) 0.35068(15) 0.0527(9) Uani d . 1 . .
C C14 -0.2609(5) -0.4337(3) 0.38626(16) 0.0648(10) Uani d . 1 . .
H H14A -0.2637 -0.4199 0.4242 0.078 Uiso calc R 1 . .
C C15 -0.2659(5) -0.5478(3) 0.36662(18) 0.0702(11) Uani d . 1 . .
H H15A -0.2720 -0.6102 0.3910 0.084 Uiso calc R 1 . .
C C16 -0.2618(5) -0.5669(4) 0.31014(19) 0.0725(11) Uani d . 1 . .
H H16A -0.2657 -0.6431 0.2965 0.087 Uiso calc R 1 . .
C C17 -0.2520(5) -0.4757(3) 0.27399(17) 0.0656(10) Uani d . 1 . .
H H17A -0.2481 -0.4901 0.2362 0.079 Uiso calc R 1 . .
C C18 -0.2479(5) -0.3613(3) 0.29358(15) 0.0556(9) Uani d . 1 . .
C C19 -0.2130(6) -0.2753(3) 0.20418(15) 0.0675(11) Uani d . 1 . .
H H19A -0.3237 -0.3317 0.1829 0.081 Uiso calc R 1 . .
H H19B -0.1040 -0.3042 0.2016 0.081 Uiso calc R 1 . .
C C20 -0.1848(6) -0.1522(4) 0.18134(17) 0.0864(13) Uani d . 1 . .
H H20A -0.1668 -0.1557 0.1428 0.130 Uiso calc R 1 . .
H H20B -0.0755 -0.0972 0.2029 0.130 Uiso calc R 1 . .
H H20C -0.2940 -0.1250 0.1838 0.130 Uiso calc R 1 . .
O O4 0.1625(4) 0.8614(2) -0.22791(12) 0.0906(9) Uani d . 1 . .
H H4C 0.0704 0.8070 -0.2458 0.109 Uiso d R 1 . .
O O5 0.2453(4) 0.3308(2) 0.01659(10) 0.0768(8) Uani d . 1 . .
O O6 0.2785(4) -0.1956(2) 0.24180(10) 0.0668(7) Uani d . 1 . .
N N3 0.2699(5) -0.1229(3) 0.08391(13) 0.0689(9) Uani d . 1 . .
N N4 0.2798(4) -0.1396(2) 0.13469(12) 0.0581(8) Uani d . 1 . .
C C21 0.1799(6) 0.8282(4) -0.17127(19) 0.0852(13) Uani d . 1 . .
H H21A 0.0667 0.8301 -0.1564 0.102 Uiso calc R 1 . .
H H21B 0.2857 0.8874 -0.1494 0.102 Uiso calc R 1 . .
C C22 0.2088(6) 0.7064(3) -0.16406(16) 0.0707(11) Uani d . 1 . .
H H22A 0.3261 0.7065 -0.1769 0.085 Uiso calc R 1 . .
H H22B 0.1073 0.6484 -0.1881 0.085 Uiso calc R 1 . .
C C23 0.2158(6) 0.6645(3) -0.10461(16) 0.0661(10) Uani d . 1 . .
H H23A 0.3228 0.7186 -0.0808 0.079 Uiso calc R 1 . .
H H23B 0.1020 0.6683 -0.0906 0.079 Uiso calc R 1 . .
C C24 0.2325(6) 0.5374(3) -0.10095(15) 0.0658(10) Uani d . 1 . .
H H24A 0.1279 0.4842 -0.1260 0.079 Uiso calc R 1 . .
H H24B 0.3484 0.5346 -0.1139 0.079 Uiso calc R 1 . .
C C25 0.2330(6) 0.4913(3) -0.04241(15) 0.0664(10) Uani d . 1 . .
H H25A 0.3431 0.5407 -0.0179 0.080 Uiso calc R 1 . .
H H25B 0.1217 0.4995 -0.0282 0.080 Uiso calc R 1 . .
C C26 0.2352(6) 0.3623(3) -0.04032(15) 0.0671(10) Uani d . 1 . .
H H26A 0.1215 0.3109 -0.0626 0.081 Uiso calc R 1 . .
H H26B 0.3435 0.3519 -0.0555 0.081 Uiso calc R 1 . .
C C27 0.2510(5) 0.2175(3) 0.03082(15) 0.0614(10) Uani d . 1 . .
C C28 0.2504(6) 0.1940(3) 0.08671(16) 0.0737(12) Uani d . 1 . .
H H28A 0.2452 0.2539 0.1119 0.088 Uiso calc R 1 . .
C C29 0.2573(6) 0.0849(3) 0.10573(15) 0.0677(11) Uani d . 1 . .
H H29A 0.2566 0.0707 0.1437 0.081 Uiso calc R 1 . .
C C30 0.2656(5) -0.0058(3) 0.06852(15) 0.0616(10) Uani d . 1 . .
C C31 0.2649(7) 0.0181(4) 0.01333(16) 0.0855(14) Uani d . 1 . .
H H31A 0.2687 -0.0422 -0.0119 0.103 Uiso calc R 1 . .
C C32 0.2589(7) 0.1291(4) -0.00667(17) 0.0846(13) Uani d . 1 . .
H H32A 0.2601 0.1436 -0.0446 0.102 Uiso calc R 1 . .
C C33 0.2824(5) -0.2583(3) 0.14889(15) 0.0536(9) Uani d . 1 . .
C C34 0.2858(5) -0.3467(3) 0.11001(16) 0.0619(10) Uani d . 1 . .
H H34A 0.2862 -0.3292 0.0724 0.074 Uiso calc R 1 . .
C C35 0.2887(5) -0.4604(3) 0.12658(19) 0.0705(11) Uani d . 1 . .
H H35A 0.2898 -0.5191 0.1001 0.085 Uiso calc R 1 . .
C C36 0.2898(5) -0.4861(3) 0.1814(2) 0.0741(11) Uani d . 1 . .
H H36A 0.2926 -0.5627 0.1922 0.089 Uiso calc R 1 . .
C C37 0.2870(5) -0.4001(3) 0.22214(17) 0.0679(11) Uani d . 1 . .
H H37A 0.2871 -0.4187 0.2597 0.081 Uiso calc R 1 . .
C C38 0.2839(5) -0.2860(3) 0.20512(16) 0.0580(9) Uani d . 1 . .
C C39 0.2613(6) -0.2236(4) 0.29842(15) 0.0755(12) Uani d . 1 . .
H H39A 0.3771 -0.2374 0.3173 0.091 Uiso calc R 1 . .
H H39B 0.1586 -0.2960 0.2996 0.091 Uiso calc R 1 . .
C C40 0.2227(7) -0.1189(4) 0.32730(17) 0.0897(14) Uani d . 1 . .
H H40A 0.2108 -0.1361 0.3658 0.135 Uiso calc R 1 . .
H H40B 0.1075 -0.1062 0.3085 0.135 Uiso calc R 1 . .
H H40C 0.3252 -0.0477 0.3261 0.135 Uiso calc R 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
HWB OW HWA . . 106.9 ?
C1 O1 H1A . . 108.6 ?
C7 O2 C6 . . 117.8(3) ?
C18 O3 C19 . . 119.5(3) ?
N2 N1 C10 . . 112.9(3) ?
N1 N2 C13 . . 115.5(3) ?
O1 C1 C2 . . 112.5(4) ?
O1 C1 H1C . . 109.1 ?
C2 C1 H1C . . 109.1 ?
O1 C1 H1D . . 109.1 ?
C2 C1 H1D . . 109.1 ?
H1C C1 H1D . . 107.8 ?
C1 C2 C3 . . 114.5(3) ?
C1 C2 H2B . . 108.6 ?
C3 C2 H2B . . 108.6 ?
C1 C2 H2C . . 108.6 ?
C3 C2 H2C . . 108.6 ?
H2B C2 H2C . . 107.6 ?
C2 C3 C4 . . 113.5(3) ?
C2 C3 H3A . . 108.9 ?
C4 C3 H3A . . 108.9 ?
C2 C3 H3B . . 108.9 ?
C4 C3 H3B . . 108.9 ?
H3A C3 H3B . . 107.7 ?
C3 C4 C5 . . 114.3(3) ?
C3 C4 H4A . . 108.7 ?
C5 C4 H4A . . 108.7 ?
C3 C4 H4B . . 108.7 ?
C5 C4 H4B . . 108.7 ?
H4A C4 H4B . . 107.6 ?
C6 C5 C4 . . 111.9(3) ?
C6 C5 H5A . . 109.2 ?
C4 C5 H5A . . 109.2 ?
C6 C5 H5B . . 109.2 ?
C4 C5 H5B . . 109.2 ?
H5A C5 H5B . . 107.9 ?
O2 C6 C5 . . 107.6(3) ?
O2 C6 H6A . . 110.2 ?
C5 C6 H6A . . 110.2 ?
O2 C6 H6B . . 110.2 ?
C5 C6 H6B . . 110.2 ?
H6A C6 H6B . . 108.5 ?
C8 C7 O2 . . 125.7(3) ?
C8 C7 C12 . . 118.7(3) ?
O2 C7 C12 . . 115.6(3) ?
C7 C8 C9 . . 119.8(4) ?
C7 C8 H8A . . 120.1 ?
C9 C8 H8A . . 120.1 ?
C10 C9 C8 . . 121.0(4) ?
C10 C9 H9A . . 119.5 ?
C8 C9 H9A . . 119.5 ?
C11 C10 C9 . . 118.9(3) ?
C11 C10 N1 . . 124.8(3) ?
C9 C10 N1 . . 116.3(3) ?
C12 C11 C10 . . 120.3(4) ?
C12 C11 H11A . . 119.9 ?
C10 C11 H11A . . 119.9 ?
C11 C12 C7 . . 121.3(4) ?
C11 C12 H12A . . 119.4 ?
C7 C12 H12A . . 119.4 ?
C14 C13 C18 . . 119.6(3) ?
C14 C13 N2 . . 124.9(3) ?
C18 C13 N2 . . 115.4(3) ?
C13 C14 C15 . . 121.1(4) ?
C13 C14 H14A . . 119.4 ?
C15 C14 H14A . . 119.4 ?
C16 C15 C14 . . 118.7(4) ?
C16 C15 H15A . . 120.6 ?
C14 C15 H15A . . 120.6 ?
C17 C16 C15 . . 121.2(4) ?
C17 C16 H16A . . 119.4 ?
C15 C16 H16A . . 119.4 ?
C16 C17 C18 . . 120.2(4) ?
C16 C17 H17A . . 119.9 ?
C18 C17 H17A . . 119.9 ?
O3 C18 C17 . . 124.5(3) ?
O3 C18 C13 . . 116.3(3) ?
C17 C18 C13 . . 119.2(3) ?
O3 C19 C20 . . 107.2(3) ?
O3 C19 H19A . . 110.3 ?
C20 C19 H19A . . 110.3 ?
O3 C19 H19B . . 110.3 ?
C20 C19 H19B . . 110.3 ?
H19A C19 H19B . . 108.5 ?
C19 C20 H20A . . 109.5 ?
C19 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C19 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C21 O4 H4C . . 106.1 ?
C27 O5 C26 . . 120.5(3) ?
C38 O6 C39 . . 118.1(3) ?
N4 N3 C30 . . 115.4(3) ?
N3 N4 C33 . . 114.2(3) ?
O4 C21 C22 . . 113.7(4) ?
O4 C21 H21A . . 108.8 ?
C22 C21 H21A . . 108.8 ?
O4 C21 H21B . . 108.8 ?
C22 C21 H21B . . 108.8 ?
H21A C21 H21B . . 107.7 ?
C21 C22 C23 . . 115.2(3) ?
C21 C22 H22A . . 108.5 ?
C23 C22 H22A . . 108.5 ?
C21 C22 H22B . . 108.5 ?
C23 C22 H22B . . 108.5 ?
H22A C22 H22B . . 107.5 ?
C24 C23 C22 . . 112.4(3) ?
C24 C23 H23A . . 109.1 ?
C22 C23 H23A . . 109.1 ?
C24 C23 H23B . . 109.1 ?
C22 C23 H23B . . 109.1 ?
H23A C23 H23B . . 107.9 ?
C25 C24 C23 . . 113.7(3) ?
C25 C24 H24A . . 108.8 ?
C23 C24 H24A . . 108.8 ?
C25 C24 H24B . . 108.8 ?
C23 C24 H24B . . 108.8 ?
H24A C24 H24B . . 107.7 ?
C26 C25 C24 . . 113.0(3) ?
C26 C25 H25A . . 109.0 ?
C24 C25 H25A . . 109.0 ?
C26 C25 H25B . . 109.0 ?
C24 C25 H25B . . 109.0 ?
H25A C25 H25B . . 107.8 ?
O5 C26 C25 . . 108.1(3) ?
O5 C26 H26A . . 110.1 ?
C25 C26 H26A . . 110.1 ?
O5 C26 H26B . . 110.1 ?
C25 C26 H26B . . 110.1 ?
H26A C26 H26B . . 108.4 ?
O5 C27 C28 . . 116.0(3) ?
O5 C27 C32 . . 124.4(3) ?
C28 C27 C32 . . 119.6(3) ?
C29 C28 C27 . . 121.1(4) ?
C29 C28 H28A . . 119.4 ?
C27 C28 H28A . . 119.4 ?
C28 C29 C30 . . 120.2(3) ?
C28 C29 H29A . . 119.9 ?
C30 C29 H29A . . 119.9 ?
C31 C30 C29 . . 118.2(3) ?
C31 C30 N3 . . 117.2(3) ?
C29 C30 N3 . . 124.6(3) ?
C30 C31 C32 . . 122.3(4) ?
C30 C31 H31A . . 118.8 ?
C32 C31 H31A . . 118.8 ?
C27 C32 C31 . . 118.5(4) ?
C27 C32 H32A . . 120.7 ?
C31 C32 H32A . . 120.7 ?
C34 C33 C38 . . 118.6(3) ?
C34 C33 N4 . . 123.6(3) ?
C38 C33 N4 . . 117.7(3) ?
C35 C34 C33 . . 120.8(4) ?
C35 C34 H34A . . 119.6 ?
C33 C34 H34A . . 119.6 ?
C36 C35 C34 . . 119.9(4) ?
C36 C35 H35A . . 120.1 ?
C34 C35 H35A . . 120.1 ?
C35 C36 C37 . . 121.5(4) ?
C35 C36 H36A . . 119.3 ?
C37 C36 H36A . . 119.3 ?
C38 C37 C36 . . 118.3(4) ?
C38 C37 H37A . . 120.9 ?
C36 C37 H37A . . 120.9 ?
O6 C38 C37 . . 122.8(3) ?
O6 C38 C33 . . 116.3(3) ?
C37 C38 C33 . . 120.9(3) ?
O6 C39 C40 . . 108.2(3) ?
O6 C39 H39A . . 110.1 ?
C40 C39 H39A . . 110.1 ?
O6 C39 H39B . . 110.1 ?
C40 C39 H39B . . 110.1 ?
H39A C39 H39B . . 108.4 ?
C39 C40 H40A . . 109.5 ?
C39 C40 H40B . . 109.5 ?
H40A C40 H40B . . 109.5 ?
C39 C40 H40C . . 109.5 ?
H40A C40 H40C . . 109.5 ?
H40B C40 H40C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
OW HWB . 0.8500 ?
OW HWA . 0.8500 ?
O1 C1 . 1.424(5) ?
O1 H1A . 0.8499 ?
O2 C7 . 1.371(4) ?
O2 C6 . 1.436(4) ?
O3 C18 . 1.359(4) ?
O3 C19 . 1.415(4) ?
N1 N2 . 1.234(4) ?
N1 C10 . 1.434(4) ?
N2 C13 . 1.425(4) ?
C1 C2 . 1.497(5) ?
C1 H1C . 0.9700 ?
C1 H1D . 0.9700 ?
C2 C3 . 1.513(5) ?
C2 H2B . 0.9700 ?
C2 H2C . 0.9700 ?
C3 C4 . 1.513(5) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C4 C5 . 1.516(5) ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C5 C6 . 1.504(5) ?
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
C6 H6A . 0.9700 ?
C6 H6B . 0.9700 ?
C7 C8 . 1.358(5) ?
C7 C12 . 1.388(5) ?
C8 C9 . 1.383(5) ?
C8 H8A . 0.9300 ?
C9 C10 . 1.373(5) ?
C9 H9A . 0.9300 ?
C10 C11 . 1.364(5) ?
C11 C12 . 1.357(5) ?
C11 H11A . 0.9300 ?
C12 H12A . 0.9300 ?
C13 C14 . 1.372(5) ?
C13 C18 . 1.399(5) ?
C14 C15 . 1.387(5) ?
C14 H14A . 0.9300 ?
C15 C16 . 1.382(5) ?
C15 H15A . 0.9300 ?
C16 C17 . 1.365(5) ?
C16 H16A . 0.9300 ?
C17 C18 . 1.392(5) ?
C17 H17A . 0.9300 ?
C19 C20 . 1.501(5) ?
C19 H19A . 0.9700 ?
C19 H19B . 0.9700 ?
C20 H20A . 0.9600 ?
C20 H20B . 0.9600 ?
C20 H20C . 0.9600 ?
O4 C21 . 1.417(4) ?
O4 H4C . 0.8501 ?
O5 C27 . 1.368(4) ?
O5 C26 . 1.417(4) ?
O6 C38 . 1.376(4) ?
O6 C39 . 1.419(4) ?
N3 N4 . 1.234(4) ?
N3 C30 . 1.414(4) ?
N4 C33 . 1.422(4) ?
C21 C22 . 1.492(5) ?
C21 H21A . 0.9700 ?
C21 H21B . 0.9700 ?
C22 C23 . 1.513(5) ?
C22 H22A . 0.9700 ?
C22 H22B . 0.9700 ?
C23 C24 . 1.512(4) ?
C23 H23A . 0.9700 ?
C23 H23B . 0.9700 ?
C24 C25 . 1.511(5) ?
C24 H24A . 0.9700 ?
C24 H24B . 0.9700 ?
C25 C26 . 1.499(5) ?
C25 H25A . 0.9700 ?
C25 H25B . 0.9700 ?
C26 H26A . 0.9700 ?
C26 H26B . 0.9700 ?
C27 C28 . 1.375(5) ?
C27 C32 . 1.378(5) ?
C28 C29 . 1.357(5) ?
C28 H28A . 0.9300 ?
C29 C30 . 1.394(5) ?
C29 H29A . 0.9300 ?
C30 C31 . 1.359(5) ?
C31 C32 . 1.384(5) ?
C31 H31A . 0.9300 ?
C32 H32A . 0.9300 ?
C33 C34 . 1.389(4) ?
C33 C38 . 1.393(5) ?
C34 C35 . 1.382(5) ?
C34 H34A . 0.9300 ?
C35 C36 . 1.355(5) ?
C35 H35A . 0.9300 ?
C36 C37 . 1.397(5) ?
C36 H36A . 0.9300 ?
C37 C38 . 1.390(5) ?
C37 H37A . 0.9300 ?
C39 C40 . 1.507(5) ?
C39 H39A . 0.9700 ?
C39 H39B . 0.9700 ?
C40 H40A . 0.9600 ?
C40 H40B . 0.9600 ?
C40 H40C . 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
OW HWB O4 . 0.85 2.32 2.713(4) 109
OW HWA O4 . 0.85 2.31 2.713(4) 110
O1 H1A OW 1_456 0.85 2.14 2.768(4) 130
O4 H4C O1 1_554 0.85 2.16 2.753(4) 127
C15 H15A O2 1_545 0.93 2.59 3.494(5) 166
C35 H35A O5 1_545 0.93 2.57 3.487(5) 170
C40 H40C OW 2_665 0.96 2.59 3.332(5) 134
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C10 N1 N2 C13 . . . . -178.7(3) ?
O1 C1 C2 C3 . . . . -178.4(3) ?
C1 C2 C3 C4 . . . . -175.2(3) ?
C2 C3 C4 C5 . . . . -178.0(3) ?
C3 C4 C5 C6 . . . . 176.6(3) ?
C7 O2 C6 C5 . . . . 178.7(3) ?
C4 C5 C6 O2 . . . . 179.6(3) ?
C6 O2 C7 C8 . . . . 2.4(6) ?
C6 O2 C7 C12 . . . . -177.3(4) ?
O2 C7 C8 C9 . . . . 179.7(4) ?
C12 C7 C8 C9 . . . . -0.6(7) ?
C7 C8 C9 C10 . . . . 0.0(7) ?
C8 C9 C10 C11 . . . . 1.4(6) ?
C8 C9 C10 N1 . . . . 179.9(4) ?
N2 N1 C10 C11 . . . . -2.5(5) ?
N2 N1 C10 C9 . . . . 179.1(4) ?
C9 C10 C11 C12 . . . . -2.1(6) ?
N1 C10 C11 C12 . . . . 179.6(4) ?
C10 C11 C12 C7 . . . . 1.4(7) ?
C8 C7 C12 C11 . . . . 0.0(7) ?
O2 C7 C12 C11 . . . . 179.6(4) ?
N1 N2 C13 C14 . . . . 5.6(5) ?
N1 N2 C13 C18 . . . . -176.5(3) ?
C18 C13 C14 C15 . . . . 0.1(5) ?
N2 C13 C14 C15 . . . . 177.9(3) ?
C13 C14 C15 C16 . . . . 0.0(6) ?
C14 C15 C16 C17 . . . . 0.3(6) ?
C15 C16 C17 C18 . . . . -0.6(6) ?
C19 O3 C18 C17 . . . . -5.3(5) ?
C19 O3 C18 C13 . . . . 173.6(3) ?
C16 C17 C18 O3 . . . . 179.5(3) ?
C16 C17 C18 C13 . . . . 0.7(5) ?
C14 C13 C18 O3 . . . . -179.4(3) ?
N2 C13 C18 O3 . . . . 2.6(4) ?
C14 C13 C18 C17 . . . . -0.4(5) ?
N2 C13 C18 C17 . . . . -178.5(3) ?
C18 O3 C19 C20 . . . . -173.9(3) ?
C30 N3 N4 C33 . . . . 179.5(3) ?
O4 C21 C22 C23 . . . . -176.3(3) ?
C21 C22 C23 C24 . . . . 176.3(4) ?
C22 C23 C24 C25 . . . . -178.0(3) ?
C23 C24 C25 C26 . . . . 175.7(3) ?
C27 O5 C26 C25 . . . . -179.4(3) ?
C24 C25 C26 O5 . . . . 177.0(3) ?
C26 O5 C27 C28 . . . . -176.6(3) ?
C26 O5 C27 C32 . . . . 4.0(6) ?
O5 C27 C28 C29 . . . . -179.4(4) ?
C32 C27 C28 C29 . . . . -0.1(6) ?
C27 C28 C29 C30 . . . . 0.1(6) ?
C28 C29 C30 C31 . . . . -0.5(6) ?
C28 C29 C30 N3 . . . . -178.9(4) ?
N4 N3 C30 C31 . . . . 176.6(4) ?
N4 N3 C30 C29 . . . . -5.1(6) ?
C29 C30 C31 C32 . . . . 0.8(7) ?
N3 C30 C31 C32 . . . . 179.3(4) ?
O5 C27 C32 C31 . . . . 179.7(4) ?
C28 C27 C32 C31 . . . . 0.4(6) ?
C30 C31 C32 C27 . . . . -0.8(7) ?
N3 N4 C33 C34 . . . . 4.0(5) ?
N3 N4 C33 C38 . . . . -176.9(3) ?
C38 C33 C34 C35 . . . . 0.7(5) ?
N4 C33 C34 C35 . . . . 179.8(3) ?
C33 C34 C35 C36 . . . . -0.6(6) ?
C34 C35 C36 C37 . . . . 0.4(6) ?
C35 C36 C37 C38 . . . . -0.3(6) ?
C39 O6 C38 C37 . . . . -4.8(5) ?
C39 O6 C38 C33 . . . . 174.0(3) ?
C36 C37 C38 O6 . . . . 179.2(3) ?
C36 C37 C38 C33 . . . . 0.4(5) ?
C34 C33 C38 O6 . . . . -179.4(3) ?
N4 C33 C38 O6 . . . . 1.4(5) ?
C34 C33 C38 C37 . . . . -0.6(5) ?
N4 C33 C38 C37 . . . . -179.8(3) ?
C38 O6 C39 C40 . . . . -169.8(3) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30655718
