#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:17:50 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229059 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/02/7230270.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_7230270
loop_
_publ_author_name
'Hu, Bo-Wen'
'Ferlay, Sylvie'
'Gruber-Kyritsakas, Nathalie'
'Hosseini, Mir Wais'
_publ_section_title
;
 Structural phase diagrams and isomerism inflexible honeycomb-like 2D
 hydrogen bonded solid solutions
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              1853
_journal_paper_doi               10.1039/C8CE00023A
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety
'C14 H20 N4 O1.40, 0.5(C14 H20 N4)., C6 Fe N6, 4(H2 O)'
_chemical_formula_sum            'C27 H38 Fe N12 O5.4'
_chemical_formula_weight         668.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2017-05-15 deposited with the CCDC.
2018-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.7890(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.06960(10)
_cell_length_b                   35.4378(7)
_cell_length_c                   12.7602(3)
_cell_measurement_reflns_used    35000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.54
_cell_measurement_theta_min      2.54
_cell_volume                     3185.67(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0297
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            35778
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.078
_diffrn_reflns_theta_min         2.802
_exptl_absorpt_coefficient_mu    0.531
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1396
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.004
_refine_diff_density_max         0.883
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         8993
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0668P)²+4.7266P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1381
_refine_ls_wR_factor_ref         0.1443
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7691
_reflns_number_total             8993
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce00023a1.cif
_cod_data_source_block           e3312
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7230268--7230272.cif.
;
_cod_original_formula_sum        'C27 H38 Fe N12 O5.40'
_cod_database_code               7230270
_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.
;
_shelx_estimated_absorpt_t_min   0.975
_shelx_estimated_absorpt_t_max   0.998
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-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
H2D H 0.991(6) 0.4218(10) 0.206(3) 0.085 Uiso 1 1 d D U . A 2
H2C H 1.002(7) 0.4008(12) 0.3135(18) 0.085 Uiso 1 1 d D U . B 2
O1W O 0.5031(4) 0.41532(8) 0.03527(18) 0.0606(7) Uani 1 1 d D . . C 2
Fe1 Fe 0.23134(4) 0.63526(2) 0.34307(2) 0.01247(8) Uani 1 1 d . . . D 2
C1 C 0.3918(3) 0.59611(6) 0.40854(15) 0.0173(4) Uani 1 1 d . . . D 2
N1 N 0.4808(3) 0.57297(5) 0.45317(15) 0.0245(4) Uani 1 1 d . . . D 2
C2 C 0.0638(3) 0.59757(6) 0.27446(16) 0.0199(4) Uani 1 1 d . . . D 2
N2 N -0.0327(3) 0.57528(6) 0.23202(16) 0.0323(5) Uani 1 1 d . . . D 2
C3 C 0.3713(3) 0.63438(5) 0.21853(16) 0.0180(4) Uani 1 1 d . . . D 2
N3 N 0.4513(3) 0.63276(6) 0.14377(16) 0.0282(4) Uani 1 1 d . . . D 2
C4 C 0.0809(3) 0.67736(5) 0.28468(14) 0.0157(4) Uani 1 1 d . . . D 2
N4 N 0.0067(3) 0.70470(5) 0.25373(14) 0.0202(3) Uani 1 1 d . . . D 2
C5 C 0.3888(3) 0.67514(5) 0.40775(15) 0.0162(4) Uani 1 1 d . . . D 2
N5 N 0.4686(3) 0.70092(5) 0.44368(14) 0.0215(4) Uani 1 1 d . . . D 2
C6 C 0.0945(3) 0.63312(5) 0.46866(16) 0.0173(4) Uani 1 1 d . . . D 2
N6 N 0.0199(3) 0.63029(5) 0.54500(16) 0.0263(4) Uani 1 1 d . . . D 2
C7 C 0.1850(3) 0.79983(5) 0.15822(14) 0.0146(3) Uani 1 1 d . . . E 2
N7 N 0.1939(3) 0.83614(5) 0.14004(13) 0.0172(3) Uani 1 1 d . . . E 2
H7 H 0.2946 0.8451 0.1124 0.021 Uiso 1 1 calc R U . E 2
C8 C 0.0433(3) 0.86242(6) 0.16372(19) 0.0235(4) Uani 1 1 d . . . E 2
H8A H -0.0437 0.8665 0.0998 0.028 Uiso 1 1 calc R U . E 2
H8B H 0.0998 0.8870 0.1857 0.028 Uiso 1 1 calc R U . E 2
C9 C -0.0663(4) 0.84682(7) 0.25030(19) 0.0286(5) Uani 1 1 d . . . E 2
H9A H -0.1827 0.8625 0.2552 0.034 Uiso 1 1 calc R U . E 2
O1 O 0.0353(4) 0.84680(9) 0.3462(2) 0.0410(7) Uani 0.7 1 d . . P E 2
H1 H 0.0379 0.8687 0.3713 0.062 Uiso 1 1 calc R U . E 2
C10 C -0.1265(4) 0.80672(7) 0.2242(2) 0.0315(5) Uani 1 1 d . . . E 2
H10A H -0.1865 0.7955 0.2842 0.038 Uiso 1 1 calc R U . E 2
H10B H -0.2206 0.8066 0.1622 0.038 Uiso 1 1 calc R U . E 2
N8 N 0.0406(3) 0.78449(5) 0.20166(14) 0.0203(4) Uani 1 1 d . . . E 2
H8 H 0.0445 0.7603 0.2176 0.024 Uiso 1 1 calc R U . E 2
C11 C 0.3409(3) 0.77517(5) 0.12879(14) 0.0144(3) Uani 1 1 d . . . E 2
C12 C 0.4083(3) 0.77909(5) 0.02986(14) 0.0155(4) Uani 1 1 d . . . E 2
H12 H 0.3550 0.7975 -0.0179 0.019 Uiso 1 1 calc R U . E 2
C13 C 0.5536(3) 0.75592(6) 0.00161(14) 0.0160(4) Uani 1 1 d . . . E 2
H13 H 0.6008 0.7585 -0.0656 0.019 Uiso 1 1 calc R U . E 2
C14 C 0.6303(3) 0.72879(5) 0.07174(14) 0.0146(3) Uani 1 1 d . . . E 2
C15 C 0.5624(3) 0.72469(5) 0.17060(15) 0.0156(4) Uani 1 1 d . . . E 2
H15 H 0.6149 0.7061 0.2180 0.019 Uiso 1 1 calc R U . E 2
C16 C 0.4177(3) 0.74796(5) 0.19918(14) 0.0157(4) Uani 1 1 d . . . E 2
H16 H 0.3710 0.7454 0.2665 0.019 Uiso 1 1 calc R U . E 2
C17 C 0.7884(3) 0.70481(5) 0.04158(14) 0.0154(3) Uani 1 1 d . . . E 2
N9 N 0.7802(3) 0.66816(5) 0.05512(13) 0.0175(3) Uani 1 1 d . . . E 2
H9 H 0.6796 0.6585 0.0814 0.021 Uiso 1 1 calc R U . E 2
C18 C 0.9319(3) 0.64274(6) 0.02823(18) 0.0231(4) Uani 1 1 d . . . E 2
H18A H 0.8765 0.6186 0.0016 0.028 Uiso 1 1 calc R U . E 2
H18B H 1.0174 0.6373 0.0919 0.028 Uiso 1 1 calc R U . E 2
C19 C 1.0435(4) 0.66047(7) -0.05452(18) 0.0270(5) Uani 1 1 d . . . E 2
H19 H 1.1599 0.6451 -0.0627 0.032 Uiso 1 1 calc R U . E 2
O2 O 0.9376(4) 0.66284(8) -0.15055(18) 0.0331(6) Uani 0.7 1 d . . P E 2
H2 H 0.9322 0.6415 -0.1793 0.050 Uiso 1 1 calc R U . E 2
C20 C 1.1010(3) 0.69986(7) -0.0215(2) 0.0267(5) Uani 1 1 d . . . E 2
H20A H 1.1929 0.6989 0.0413 0.032 Uiso 1 1 calc R U . E 2
H20B H 1.1630 0.7125 -0.0788 0.032 Uiso 1 1 calc R U . E 2
N10 N 0.9335(3) 0.72118(5) 0.00239(14) 0.0204(4) Uani 1 1 d . . . E 2
H10 H 0.9295 0.7456 -0.0097 0.025 Uiso 1 1 calc R U . E 2
C21 C 0.3359(3) 0.49878(6) 0.64270(17) 0.0218(4) Uani 1 1 d . . . F 2
N11 N 0.3461(3) 0.47499(5) 0.72170(14) 0.0227(4) Uani 1 1 d . . . F 2
H11 H 0.2464 0.4609 0.7311 0.027 Uiso 1 1 calc R U . F 2
C24 C 0.5161(4) 0.47069(7) 0.79530(19) 0.0306(5) Uani 1 1 d D . . F 2
C23 C 0.6270(7) 0.50584(14) 0.7982(3) 0.0254(9) Uani 0.5 1 d D . P F 2
H23A H 0.5653 0.5243 0.8427 0.030 Uiso 0.5 1 calc R U P F 2
H23B H 0.7547 0.5005 0.8329 0.030 Uiso 0.5 1 calc R U P F 2
C23A C 0.6858(8) 0.49196(15) 0.7506(5) 0.0368(12) Uani 0.5 1 d D . P F 2
H23C H 0.7792 0.4979 0.8104 0.044 Uiso 0.5 1 calc R U P F 2
H23D H 0.7481 0.4743 0.7043 0.044 Uiso 0.5 1 calc R U P F 2
C22 C 0.6495(5) 0.52325(14) 0.6976(3) 0.0803(17) Uani 1 1 d D . . F 2
N12 N 0.4744(3) 0.52216(7) 0.62801(18) 0.0401(6) Uani 1 1 d . . . F 2
H12A H 0.4617 0.5378 0.5743 0.048 Uiso 1 1 calc R U . F 2
C25 C 0.1631(3) 0.49921(6) 0.56893(16) 0.0191(4) Uani 1 1 d . . . F 2
C26 C 0.0796(3) 0.46552(6) 0.53319(17) 0.0203(4) Uani 1 1 d . . . F 2
H26 H 0.1341 0.4421 0.5556 0.024 Uiso 1 1 calc R U . F 2
C27 C 0.0834(3) 0.53373(6) 0.53530(17) 0.0205(4) Uani 1 1 d . . . F 2
H27 H 0.1410 0.5567 0.5594 0.025 Uiso 1 1 calc R U . F 2
H1C H 0.476(7) 0.4013(14) -0.018(3) 0.116 Uiso 1 1 d D U . G 2
H1D H 0.618(4) 0.4181(15) 0.062(4) 0.116 Uiso 1 1 d D U . H 2
O2W O 1.0281(4) 0.40424(8) 0.24875(19) 0.0567(6) Uani 1 1 d D . . I 2
O3W O 0.8426(4) 0.54080(9) 0.0340(2) 0.0718(8) Uani 1 1 d D . . J 2
H3C H 0.916(5) 0.5211(7) 0.027(4) 0.096 Uiso 1 1 d D U . K 2
H3D H 0.875(6) 0.5558(11) 0.088(3) 0.096 Uiso 1 1 d D U . L 2
O4W O 0.8466(5) 0.45687(10) 0.0994(3) 0.0855(10) Uani 1 1 d D . . M 2
H4C H 0.783(4) 0.4464(10) 0.147(2) 0.097 Uiso 1 1 d D U . N 2
H4D H 0.808(6) 0.4749(10) 0.058(3) 0.097 Uiso 1 1 d D U . O 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'
Fe Fe 0.3463 0.8444 '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
H1C O1W H1D 121(3) .
C1 Fe1 C5 92.50(8) .
C1 Fe1 C3 91.23(8) .
C5 Fe1 C3 92.66(8) .
C1 Fe1 C6 86.00(8) .
C5 Fe1 C6 89.14(8) .
C3 Fe1 C6 176.76(8) .
C1 Fe1 C2 90.86(9) .
C5 Fe1 C2 176.63(9) .
C3 Fe1 C2 87.33(9) .
C6 Fe1 C2 91.03(9) .
C1 Fe1 C4 175.52(8) .
C5 Fe1 C4 83.12(8) .
C3 Fe1 C4 89.92(8) .
C6 Fe1 C4 92.97(8) .
C2 Fe1 C4 93.51(9) .
N1 C1 Fe1 175.59(18) .
N2 C2 Fe1 178.4(2) .
N3 C3 Fe1 177.75(19) .
N4 C4 Fe1 173.02(18) .
N5 C5 Fe1 173.81(18) .
N6 C6 Fe1 176.27(19) .
N7 C7 N8 121.99(18) .
N7 C7 C11 119.16(17) .
N8 C7 C11 118.85(17) .
C7 N7 C8 122.77(18) .
C7 N7 H7 118.6 .
C8 N7 H7 118.6 .
N7 C8 C9 110.19(17) .
N7 C8 H8A 109.6 .
C9 C8 H8A 109.6 .
N7 C8 H8B 109.6 .
C9 C8 H8B 109.6 .
H8A C8 H8B 108.1 .
O1 C9 C8 113.2(2) .
O1 C9 C10 108.3(2) .
C8 C9 C10 109.61(19) .
O1 C9 H9A 108.6 .
C8 C9 H9A 108.6 .
C10 C9 H9A 108.6 .
C9 O1 H1 109.5 .
N8 C10 C9 109.3(2) .
N8 C10 H10A 109.8 .
C9 C10 H10A 109.8 .
N8 C10 H10B 109.8 .
C9 C10 H10B 109.8 .
H10A C10 H10B 108.3 .
C7 N8 C10 121.65(18) .
C7 N8 H8 119.2 .
C10 N8 H8 119.2 .
C12 C11 C16 120.49(18) .
C12 C11 C7 119.32(17) .
C16 C11 C7 120.18(16) .
C13 C12 C11 119.58(17) .
C13 C12 H12 120.2 .
C11 C12 H12 120.2 .
C12 C13 C14 119.96(17) .
C12 C13 H13 120.0 .
C14 C13 H13 120.0 .
C13 C14 C15 120.56(18) .
C13 C14 C17 119.43(17) .
C15 C14 C17 119.99(17) .
C16 C15 C14 119.56(17) .
C16 C15 H15 120.2 .
C14 C15 H15 120.2 .
C15 C16 C11 119.84(17) .
C15 C16 H16 120.1 .
C11 C16 H16 120.1 .
N9 C17 N10 122.15(18) .
N9 C17 C14 119.42(18) .
N10 C17 C14 118.43(17) .
C17 N9 C18 122.48(18) .
C17 N9 H9 118.8 .
C18 N9 H9 118.8 .
N9 C18 C19 110.15(17) .
N9 C18 H18A 109.6 .
C19 C18 H18A 109.6 .
N9 C18 H18B 109.6 .
C19 C18 H18B 109.6 .
H18A C18 H18B 108.1 .
O2 C19 C20 107.8(2) .
O2 C19 C18 111.7(2) .
C20 C19 C18 109.63(19) .
O2 C19 H19 109.2 .
C20 C19 H19 109.2 .
C18 C19 H19 109.2 .
C19 O2 H2 109.5 .
N10 C20 C19 109.53(19) .
N10 C20 H20A 109.8 .
C19 C20 H20A 109.8 .
N10 C20 H20B 109.8 .
C19 C20 H20B 109.8 .
H20A C20 H20B 108.2 .
C17 N10 C20 121.63(18) .
C17 N10 H10 119.2 .
C20 N10 H10 119.2 .
N12 C21 N11 121.6(2) .
N12 C21 C25 119.37(19) .
N11 C21 C25 119.08(19) .
C21 N11 C24 123.2(2) .
C21 N11 H11 118.4 .
C24 N11 H11 118.4 .
N11 C24 C23 109.5(2) .
N11 C24 C23A 109.2(3) .
C23 C24 C23A 34.7(3) .
C22 C23 C24 115.9(4) .
C22 C23 H23A 108.3 .
C24 C23 H23A 108.3 .
C22 C23 H23B 108.3 .
C24 C23 H23B 108.3 .
H23A C23 H23B 107.4 .
C22 C23A C24 118.2(4) .
C22 C23A H23C 107.8 .
C24 C23A H23C 107.8 .
C22 C23A H23D 107.8 .
C24 C23A H23D 107.8 .
H23C C23A H23D 107.1 .
C23A C22 C23 38.1(3) .
C23A C22 N12 114.2(4) .
C23 C22 N12 112.2(3) .
C21 N12 C22 122.4(2) .
C21 N12 H12A 118.8 .
C22 N12 H12A 118.8 .
C26 C25 C27 120.03(19) .
C26 C25 C21 120.32(18) .
C27 C25 C21 119.64(19) .
C27 C26 C25 119.82(18) 3_566
C27 C26 H26 120.1 3_566
C25 C26 H26 120.1 .
C26 C27 C25 120.15(19) 3_566
C26 C27 H27 119.9 3_566
C25 C27 H27 119.9 .
H2D O2W H2C 129(3) .
H3C O3W H3D 116(3) .
H4C O4W H4D 126(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1W H1C 0.854(18) .
O1W H1D 0.857(18) .
Fe1 C1 1.937(2) .
Fe1 C5 1.940(2) .
Fe1 C3 1.941(2) .
Fe1 C6 1.941(2) .
Fe1 C2 1.944(2) .
Fe1 C4 1.944(2) .
C1 N1 1.154(3) .
C2 N2 1.149(3) .
C3 N3 1.150(3) .
C4 N4 1.155(3) .
C5 N5 1.149(3) .
C6 N6 1.150(3) .
C7 N7 1.310(2) .
C7 N8 1.319(3) .
C7 C11 1.479(3) .
N7 C8 1.465(3) .
N7 H7 0.8800 .
C8 C9 1.506(3) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 O1 1.366(4) .
C9 C10 1.513(4) .
C9 H9A 1.0000 .
O1 H1 0.8400 .
C10 N8 1.468(3) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
N8 H8 0.8800 .
C11 C12 1.393(3) .
C11 C16 1.397(3) .
C12 C13 1.386(3) .
C12 H12 0.9500 .
C13 C14 1.392(3) .
C13 H13 0.9500 .
C14 C15 1.394(3) .
C14 C17 1.480(3) .
C15 C16 1.386(3) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 N9 1.312(2) .
C17 N10 1.313(3) .
N9 C18 1.463(3) .
N9 H9 0.8800 .
C18 C19 1.507(3) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 O2 1.384(3) .
C19 C20 1.504(3) .
C19 H19 1.0000 .
O2 H2 0.8400 .
C20 N10 1.458(3) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
N10 H10 0.8800 .
C21 N12 1.308(3) .
C21 N11 1.311(3) .
C21 C25 1.478(3) .
N11 C24 1.470(3) .
N11 H11 0.8800 .
C24 C23 1.471(5) .
C24 C23A 1.564(6) .
C23 C22 1.445(5) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C23A C22 1.313(6) .
C23A H23C 0.9900 .
C23A H23D 0.9900 .
C22 N12 1.463(3) .
N12 H12A 0.8800 .
C25 C26 1.392(3) .
C25 C27 1.399(3) .
C26 C27 1.387(3) 3_566
C26 H26 0.9500 .
C27 C26 1.387(3) 3_566
C27 H27 0.9500 .
O2W H2D 0.851(17) .
O2W H2C 0.871(18) .
O3W H3C 0.879(18) .
O3W H3D 0.880(18) .
O4W H4C 0.866(18) .
O4W H4D 0.858(18) .
