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#$Date: 2022-07-05 11:15:38 +0300 (Tue, 05 Jul 2022) $
#$Revision: 276562 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/56/8105653.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_8105653
loop_
_publ_author_name
'Zhang, Yang'
'Cui, Yong-Fan'
'An, Xiao-Xin'
'Li, Peng-Peng'
'Dong, Wen-Kui'
_publ_section_title
;
 Crystal structure of
 1-(4-{2,5-dichloro-3-hydroxy-4-[4-(1-methoxyimino-ethyl)-phenylamino]-6-methyl-phenylamino}-phenyl)-ethanone
 O-methyl-oxime, C24H22Cl2N4O4
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              383
_journal_page_last               385
_journal_paper_doi               10.1515/ncrs-2017-0428
_journal_volume                  234
_journal_year                    2019
_chemical_formula_moiety         'C24 H22 Cl2 N4 O4'
_chemical_formula_sum            'C24 H22 Cl2 N4 O4'
_chemical_formula_weight         501.35
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_cell_angle_alpha                104.131(2)
_cell_angle_beta                 99.242(2)
_cell_angle_gamma                91.106(2)
_cell_formula_units_Z            3
_cell_length_a                   9.7533(6)
_cell_length_b                   10.2969(8)
_cell_length_c                   17.9128(12)
_cell_measurement_reflns_used    4433
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.25
_cell_volume                     1718.7(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.0827
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12510
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         2.119
_exptl_absorpt_coefficient_mu    0.324
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_description
;
;
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         6026
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0474P)²+0.6874P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1256
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4458
_reflns_number_total             6026
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2017-0428_suppl.cif
_cod_data_source_block           2
_cod_database_code               8105653
_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_max   0.944
_shelx_estimated_absorpt_t_min   0.932
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 N2(H2), N3(H3), N6(H6A)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9), C17(H17), C18(H18), C20(H20), C21(H21),
 C29(H29), C30(H30), C32(H32), C33(H33)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
;
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
C1 C 0.9226(3) 0.6366(4) -0.09075(16) 0.0334(8) Uani 1 1 d . . . . .
H1A H 0.875191 0.554557 -0.086531 0.050 Uiso 1 1 calc GR . . . .
H1B H 0.948127 0.622338 -0.142743 0.050 Uiso 1 1 calc GR . . . .
H1C H 0.860187 0.710406 -0.082808 0.050 Uiso 1 1 calc GR . . . .
C2 C 1.2559(3) 0.7379(4) 0.08372(18) 0.0356(9) Uani 1 1 d . . . . .
H2A H 1.274045 0.669007 0.038511 0.053 Uiso 1 1 calc GR . . . .
H2B H 1.321535 0.732433 0.130245 0.053 Uiso 1 1 calc GR . . . .
H2C H 1.267474 0.826784 0.074071 0.053 Uiso 1 1 calc GR . . . .
C3 C 1.1096(3) 0.7154(3) 0.09649(16) 0.0258(7) Uani 1 1 d . . . . .
C4 C 1.0764(3) 0.7331(3) 0.17627(16) 0.0223(7) Uani 1 1 d . . . . .
C5 C 1.1651(3) 0.8060(3) 0.24277(16) 0.0240(7) Uani 1 1 d . . . . .
H5 H 1.251131 0.844564 0.237488 0.029 Uiso 1 1 calc R . . . .
C6 C 1.1305(3) 0.8235(3) 0.31655(16) 0.0231(7) Uani 1 1 d . . . . .
H6 H 1.192561 0.873705 0.361123 0.028 Uiso 1 1 calc R . . . .
C7 C 1.0055(3) 0.7679(3) 0.32530(15) 0.0207(7) Uani 1 1 d . . . . .
C8 C 0.9141(3) 0.6957(3) 0.25981(15) 0.0235(7) Uani 1 1 d . . . . .
H8 H 0.827227 0.659393 0.265471 0.028 Uiso 1 1 calc R . . . .
C9 C 0.9499(3) 0.6768(3) 0.18667(16) 0.0243(7) Uani 1 1 d . . . . .
H9 H 0.888271 0.624985 0.142443 0.029 Uiso 1 1 calc R . . . .
C10 C 0.9044(2) 0.7162(3) 0.43643(15) 0.0184(7) Uani 1 1 d . . . . .
C11 C 0.8863(3) 0.5807(3) 0.41956(14) 0.0182(7) Uani 1 1 d . . . . .
C12 C 0.8189(2) 0.5140(3) 0.46672(14) 0.0177(7) Uani 1 1 d . . . . .
C13 C 0.7605(2) 0.6008(3) 0.53560(14) 0.0172(7) Uani 1 1 d . . . . .
C14 C 0.7814(3) 0.7362(3) 0.55316(14) 0.0191(7) Uani 1 1 d . . . . .
C15 C 0.8520(3) 0.8030(3) 0.50771(15) 0.0187(7) Uani 1 1 d . . . . .
C16 C 0.6308(3) 0.5500(3) 0.63828(14) 0.0193(7) Uani 1 1 d . . . . .
C17 C 0.5071(3) 0.6132(3) 0.63763(15) 0.0231(7) Uani 1 1 d . . . . .
H17 H 0.471161 0.649435 0.595045 0.028 Uiso 1 1 calc R . . . .
C18 C 0.4358(3) 0.6233(3) 0.69979(15) 0.0233(7) Uani 1 1 d . . . . .
H18 H 0.351433 0.667883 0.699759 0.028 Uiso 1 1 calc R . . . .
C19 C 0.4860(3) 0.5690(3) 0.76216(15) 0.0191(7) Uani 1 1 d . . . . .
C20 C 0.6128(3) 0.5075(3) 0.76189(15) 0.0226(7) Uani 1 1 d . . . . .
H20 H 0.650001 0.471965 0.804570 0.027 Uiso 1 1 calc R . . . .
C21 C 0.6839(3) 0.4977(3) 0.70069(15) 0.0226(7) Uani 1 1 d . . . . .
H21 H 0.769521 0.455207 0.701076 0.027 Uiso 1 1 calc R . . . .
C22 C 0.4038(3) 0.5686(3) 0.82557(15) 0.0216(7) Uani 1 1 d . . . . .
C23 C 0.3003(3) 0.6722(3) 0.84492(17) 0.0293(8) Uani 1 1 d . . . . .
H23A H 0.208682 0.638923 0.813954 0.044 Uiso 1 1 calc GR . . . .
H23B H 0.329767 0.755155 0.832819 0.044 Uiso 1 1 calc GR . . . .
H23C H 0.294967 0.690109 0.900648 0.044 Uiso 1 1 calc GR . . . .
C24 C 0.3689(3) 0.3641(4) 0.94853(17) 0.0319(8) Uani 1 1 d . . . . .
H24A H 0.348379 0.283636 0.905129 0.048 Uiso 1 1 calc GR . . . .
H24B H 0.306763 0.362516 0.986234 0.048 Uiso 1 1 calc GR . . . .
H24C H 0.465789 0.366168 0.974293 0.048 Uiso 1 1 calc GR . . . .
C25 C 0.3688(3) 1.1147(4) 1.07707(17) 0.0416(10) Uani 1 1 d . . . . .
H25A H 0.448059 1.059969 1.066985 0.062 Uiso 1 1 calc GR . . . .
H25B H 0.347456 1.114122 1.128618 0.062 Uiso 1 1 calc GR . . . .
H25C H 0.392011 1.207064 1.075731 0.062 Uiso 1 1 calc GR . . . .
C26 C 0.0439(3) 0.9735(4) 0.90089(17) 0.0357(9) Uani 1 1 d . . . . .
H26A H 0.042953 0.887891 0.915578 0.054 Uiso 1 1 calc GR . . . .
H26B H -0.021952 0.965820 0.852336 0.054 Uiso 1 1 calc GR . . . .
H26C H 0.016954 1.044115 0.942563 0.054 Uiso 1 1 calc GR . . . .
C27 C 0.1868(3) 1.0081(3) 0.88899(16) 0.0227(7) Uani 1 1 d . . . . .
C28 C 0.2208(3) 0.9884(3) 0.80905(15) 0.0207(7) Uani 1 1 d . . . . .
C29 C 0.3555(3) 1.0190(3) 0.79785(15) 0.0231(7) Uani 1 1 d . . . . .
H29 H 0.424280 1.058605 0.841979 0.028 Uiso 1 1 calc R . . . .
C30 C 0.3905(3) 0.9931(3) 0.72431(15) 0.0232(7) Uani 1 1 d . . . . .
H30 H 0.483121 1.011943 0.718152 0.028 Uiso 1 1 calc R . . . .
C31 C 0.2891(3) 0.9388(3) 0.65889(15) 0.0188(7) Uani 1 1 d . . . . .
C32 C 0.1558(3) 0.9086(3) 0.66880(16) 0.0241(7) Uani 1 1 d . . . . .
H32 H 0.086719 0.870894 0.624465 0.029 Uiso 1 1 calc R . . . .
C33 C 0.1221(3) 0.9329(3) 0.74269(16) 0.0250(7) Uani 1 1 d . . . . .
H33 H 0.029889 0.911459 0.748493 0.030 Uiso 1 1 calc R . . . .
C34 C 0.4089(2) 0.9628(3) 0.54848(14) 0.0171(6) Uani 1 1 d . . . . .
C35 C 0.4628(3) 1.0916(3) 0.56785(14) 0.0180(7) Uani 1 1 d . . . . .
C36 C 0.5565(3) 1.1362(3) 0.52339(15) 0.0191(7) Uani 1 1 d . . . . .
Cl1 Cl 0.95924(7) 0.47285(8) 0.34796(4) 0.0248(2) Uani 1 1 d . . . . .
Cl2 Cl 0.73343(7) 0.84068(8) 0.63576(4) 0.0280(2) Uani 1 1 d . . . . .
Cl3 Cl 0.41796(7) 1.21767(8) 0.64184(4) 0.0249(2) Uani 1 1 d . . . . .
N1 N 1.0046(2) 0.6831(3) 0.04080(13) 0.0269(6) Uani 1 1 d . . . . .
N2 N 0.9699(2) 0.7948(3) 0.40139(12) 0.0210(6) Uani 1 1 d . . . . .
H2 H 0.997187 0.881894 0.427734 0.025 Uiso 1 1 d R . . . .
N3 N 0.6995(2) 0.5220(3) 0.57156(12) 0.0209(6) Uani 1 1 d . . . . .
H3 H 0.710238 0.427785 0.550777 0.025 Uiso 1 1 d R . . . .
N4 N 0.4285(2) 0.4735(3) 0.85967(13) 0.0236(6) Uani 1 1 d . . . . .
N5 N 0.2898(2) 1.0499(3) 0.94496(13) 0.0273(6) Uani 1 1 d . . . . .
N6 N 0.3218(2) 0.9024(3) 0.58275(12) 0.0202(6) Uani 1 1 d . . . . .
H6A H 0.284303 0.813714 0.551390 0.024 Uiso 1 1 d R . . . .
O1 O 1.0455(2) 0.6696(2) -0.03253(11) 0.0325(6) Uani 1 1 d . . . . .
O2 O 0.80947(18) 0.3916(2) 0.45660(10) 0.0233(5) Uani 1 1 d . . . . .
O3 O 0.87680(19) 0.9247(2) 0.52330(10) 0.0239(5) Uani 1 1 d . . . . .
O4 O 0.34815(19) 0.4814(2) 0.91914(10) 0.0266(5) Uani 1 1 d . . . . .
O5 O 0.2499(2) 1.0606(2) 1.01833(10) 0.0333(6) Uani 1 1 d . . . . .
O6 O 0.6075(2) 1.2503(2) 0.53938(11) 0.0307(5) Uani 1 1 d . . . . .
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'
Cl Cl 0.1484 0.1585 '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
H1A C1 H1B 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
O1 C1 H1A 109.5 . .
O1 C1 H1B 109.5 . .
O1 C1 H1C 109.5 . .
H2A C2 H2B 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C3 C2 H2A 109.5 . .
C3 C2 H2B 109.5 . .
C3 C2 H2C 109.5 . .
C4 C3 C2 121.3(3) . .
N1 C3 C2 123.5(3) . .
N1 C3 C4 115.2(2) . .
C5 C4 C3 122.5(3) . .
C5 C4 C9 117.5(2) . .
C9 C4 C3 120.0(3) . .
C4 C5 H5 119.3 . .
C6 C5 C4 121.4(3) . .
C6 C5 H5 119.3 . .
C5 C6 H6 120.0 . .
C7 C6 C5 120.0(3) . .
C7 C6 H6 120.0 . .
C6 C7 C8 119.8(2) . .
C6 C7 N2 118.3(2) . .
C8 C7 N2 121.7(2) . .
C7 C8 H8 120.0 . .
C9 C8 C7 119.9(3) . .
C9 C8 H8 120.0 . .
C4 C9 H9 119.4 . .
C8 C9 C4 121.3(3) . .
C8 C9 H9 119.4 . .
C11 C10 C15 120.0(2) . .
N2 C10 C11 130.0(3) . .
N2 C10 C15 109.9(3) . .
C10 C11 C12 121.9(3) . .
C10 C11 Cl1 123.8(2) . .
C12 C11 Cl1 113.9(2) . .
C11 C12 C13 118.1(3) . .
O2 C12 C11 123.7(3) . .
O2 C12 C13 118.2(2) . .
C14 C13 C12 119.7(2) . .
N3 C13 C12 109.6(3) . .
N3 C13 C14 130.6(3) . .
C13 C14 C15 122.4(3) . .
C13 C14 Cl2 122.5(2) . .
C15 C14 Cl2 115.0(2) . .
C14 C15 C10 117.8(3) . .
O3 C15 C10 118.0(2) . .
O3 C15 C14 124.2(3) . .
C17 C16 C21 120.4(2) . .
C17 C16 N3 121.6(2) . .
C21 C16 N3 117.6(2) . .
C16 C17 H17 120.3 . .
C16 C17 C18 119.4(3) . .
C18 C17 H17 120.3 . .
C17 C18 H18 119.5 . .
C17 C18 C19 121.0(3) . .
C19 C18 H18 119.5 . .
C18 C19 C20 118.3(2) . .
C18 C19 C22 121.3(2) . .
C20 C19 C22 120.3(2) . .
C19 C20 H20 119.6 . .
C21 C20 C19 120.8(3) . .
C21 C20 H20 119.6 . .
C16 C21 H21 120.0 . .
C20 C21 C16 120.0(2) . .
C20 C21 H21 120.0 . .
C19 C22 C23 120.9(3) . .
N4 C22 C19 114.6(3) . .
N4 C22 C23 124.5(3) . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23B 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
O4 C24 H24A 109.5 . .
O4 C24 H24B 109.5 . .
O4 C24 H24C 109.5 . .
H25A C25 H25B 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
O5 C25 H25A 109.5 . .
O5 C25 H25B 109.5 . .
O5 C25 H25C 109.5 . .
H26A C26 H26B 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C27 C26 H26A 109.5 . .
C27 C26 H26B 109.5 . .
C27 C26 H26C 109.5 . .
C28 C27 C26 121.0(3) . .
N5 C27 C26 123.8(2) . .
N5 C27 C28 115.1(2) . .
C29 C28 C27 121.0(2) . .
C33 C28 C27 121.4(3) . .
C33 C28 C29 117.5(2) . .
C28 C29 H29 119.2 . .
C30 C29 C28 121.5(3) . .
C30 C29 H29 119.2 . .
C29 C30 H30 120.1 . .
C29 C30 C31 119.7(2) . .
C31 C30 H30 120.1 . .
C30 C31 N6 121.8(2) . .
C32 C31 C30 119.5(2) . .
C32 C31 N6 118.4(2) . .
C31 C32 H32 119.8 . .
C33 C32 C31 120.4(3) . .
C33 C32 H32 119.8 . .
C28 C33 H33 119.3 . .
C32 C33 C28 121.3(3) . .
C32 C33 H33 119.3 . .
C35 C34 C36 119.7(2) . 2_676
N6 C34 C35 130.1(3) . .
N6 C34 C36 110.1(3) . 2_676
C34 C35 C36 121.4(3) . .
C34 C35 Cl3 124.2(2) . .
C36 C35 Cl3 114.2(2) . .
C35 C36 C34 118.8(3) . 2_676
O6 C36 C34 118.0(2) . 2_676
O6 C36 C35 123.2(3) . .
C3 N1 O1 111.2(2) . .
C7 N2 H2 109.8 . .
C10 N2 C7 130.8(3) . .
C10 N2 H2 119.4 . .
C13 N3 C16 132.7(3) . .
C13 N3 H3 113.2 . .
C16 N3 H3 113.8 . .
C22 N4 O4 110.9(2) . .
C27 N5 O5 111.4(2) . .
C31 N6 H6A 115.2 . .
C34 N6 C31 130.8(3) . .
C34 N6 H6A 113.5 . .
N1 O1 C1 107.5(2) . .
N4 O4 C24 107.9(2) . .
N5 O5 C25 107.5(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C1 O1 1.432(3) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C2 C3 1.504(4) .
C3 C4 1.484(4) .
C3 N1 1.284(4) .
C4 C5 1.392(4) .
C4 C9 1.411(4) .
C5 H5 0.9500 .
C5 C6 1.386(4) .
C6 H6 0.9500 .
C6 C7 1.384(4) .
C7 C8 1.391(4) .
C7 N2 1.423(3) .
C8 H8 0.9500 .
C8 C9 1.379(4) .
C9 H9 0.9500 .
C10 C11 1.355(4) .
C10 C15 1.536(4) .
C10 N2 1.348(4) .
C11 C12 1.436(4) .
C11 Cl1 1.736(3) .
C12 C13 1.534(4) .
C12 O2 1.228(4) .
C13 C14 1.355(4) .
C13 N3 1.337(4) .
C14 C15 1.430(4) .
C14 Cl2 1.741(3) .
C15 O3 1.225(4) .
C16 C17 1.381(4) .
C16 C21 1.388(4) .
C16 N3 1.434(3) .
C17 H17 0.9500 .
C17 C18 1.389(4) .
C18 H18 0.9500 .
C18 C19 1.393(4) .
C19 C20 1.400(4) .
C19 C22 1.493(4) .
C20 H20 0.9500 .
C20 C21 1.374(4) .
C21 H21 0.9500 .
C22 C23 1.499(4) .
C22 N4 1.282(4) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C24 O4 1.436(4) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C25 O5 1.435(4) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C26 C27 1.493(4) .
C27 C28 1.488(4) .
C27 N5 1.284(4) .
C28 C29 1.402(4) .
C28 C33 1.395(4) .
C29 H29 0.9500 .
C29 C30 1.378(4) .
C30 H30 0.9500 .
C30 C31 1.396(4) .
C31 C32 1.380(4) .
C31 N6 1.413(3) .
C32 H32 0.9500 .
C32 C33 1.379(4) .
C33 H33 0.9500 .
C34 C35 1.358(4) .
C34 C36 1.524(4) 2_676
C34 N6 1.349(3) .
C35 C36 1.441(4) .
C35 Cl3 1.732(3) .
C36 O6 1.215(4) .
N1 O1 1.409(3) .
N2 H2 0.9170 .
N3 H3 0.9644 .
N4 O4 1.409(3) .
N5 O5 1.409(3) .
N6 H6A 0.9763 .
