#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/72/2017282.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_2017282
loop_
_publ_author_name
'Gómez, Sandra L.'
'Sanabria, Carlos M.'
'Palma, Alirio'
'Bahsas, Ali'
'Cobo, Justo'
'Glidewell, Christopher'
_publ_section_title
;
 Four differently substituted
 2-aryl-2,3,4,5-tetrahydro-1H-1,4-epoxy-1-benzazepines:
 hydrogen-bonded structures in one, two and three dimensions
;
_journal_coeditor_code           FA3200
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o465
_journal_page_last               o469
_journal_paper_doi               10.1107/S0108270109030339
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'C17 H16 Cl N O'
_chemical_formula_sum            'C17 H16 Cl N O'
_chemical_formula_weight         285.76
_chemical_name_systematic
;
 ?
;
_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
_cell_angle_alpha                99.547(19)
_cell_angle_beta                 90.621(14)
_cell_angle_gamma                96.514(13)
_cell_formula_units_Z            4
_cell_length_a                   8.7150(9)
_cell_length_b                   10.406(2)
_cell_length_c                   15.312(4)
_cell_measurement_reflns_used    6196
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.90
_cell_volume                     1359.9(5)
_computing_cell_refinement       'DIRAX/LSQ (Duisenberg et al., 2000)'
_computing_data_collection       'COLLECT (Hooft, 1999)'
_computing_data_reduction        'EVALCCD (Duisenberg et al., 2003)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL-97 and PLATON'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'Sir2004 (Burla et al., 2005)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0930
_diffrn_reflns_av_sigmaI/netI    0.0807
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34637
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.90
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.275
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.666
_refine_diff_density_min         -0.552
_refine_ls_extinction_coef       0.012(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         6196
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.1640
_refine_ls_R_factor_gt           0.1126
_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)+(0.0668P)²+15.6862P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2829
_refine_ls_wR_factor_ref         0.3083
_reflns_number_gt                4084
_reflns_number_total             6196
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fa3200.cif
_cod_data_source_block           VII
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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               2017282
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
N N11 0.8122(6) 0.5215(5) 0.6500(3) 0.0148(10) Uani d . 1 . .
C C12 0.9373(7) 0.4383(6) 0.6243(4) 0.0178(13) Uani d . 1 . .
H H12 0.9373 0.4143 0.5583 0.021 Uiso calc R 1 . .
C C13 1.0866(7) 0.5282(6) 0.6571(4) 0.0171(12) Uani d . 1 . .
H H13A 1.1551 0.4831 0.6908 0.020 Uiso calc R 1 . .
H H13B 1.1436 0.5576 0.6070 0.020 Uiso calc R 1 . .
C C14 1.0268(8) 0.6435(7) 0.7168(4) 0.0215(14) Uani d . 1 . .
H H14 1.0897 0.6677 0.7734 0.026 Uiso calc R 1 . .
C C15 1.0204(8) 0.7618(6) 0.6724(4) 0.0219(14) Uani d . 1 . .
H H15A 0.9942 0.8368 0.7162 0.026 Uiso calc R 1 . .
H H15B 1.1226 0.7867 0.6486 0.026 Uiso calc R 1 . .
C C15A 0.9001(7) 0.7302(6) 0.5983(4) 0.0166(12) Uani d . 1 . .
C C16 0.8798(8) 0.8132(7) 0.5378(4) 0.0223(14) Uani d . 1 . .
H H16 0.9436 0.8946 0.5435 0.027 Uiso calc R 1 . .
C C17 0.7706(8) 0.7814(6) 0.4700(4) 0.0196(13) Uani d . 1 . .
C C18 0.6785(8) 0.6631(6) 0.4616(4) 0.0207(13) Uani d . 1 . .
H H18 0.6035 0.6393 0.4144 0.025 Uiso calc R 1 . .
C C19 0.6938(7) 0.5799(6) 0.5203(4) 0.0197(13) Uani d . 1 . .
H H19 0.6295 0.4986 0.5138 0.024 Uiso calc R 1 . .
C C19A 0.8028(7) 0.6130(6) 0.5893(4) 0.0158(12) Uani d . 1 . .
O O114 0.8712(5) 0.5942(5) 0.7337(3) 0.0205(10) Uani d . 1 . .
C C121 0.9021(7) 0.3167(6) 0.6641(4) 0.0196(13) Uani d . 1 . .
C C122 0.7992(8) 0.2126(7) 0.6218(4) 0.0209(13) Uani d . 1 . .
Cl Cl12 0.7100(2) 0.22299(17) 0.52121(11) 0.0259(4) Uani d . 1 . .
C C123 0.7594(9) 0.1006(7) 0.6563(5) 0.0292(16) Uani d . 1 . .
H H123 0.6886 0.0314 0.6254 0.035 Uiso calc R 1 . .
C C124 0.8249(9) 0.0906(7) 0.7378(5) 0.0324(17) Uani d . 1 . .
H H124 0.7997 0.0134 0.7628 0.039 Uiso calc R 1 . .
C C125 0.9255(9) 0.1915(8) 0.7823(5) 0.0320(17) Uani d . 1 . .
H H125 0.9690 0.1850 0.8383 0.038 Uiso calc R 1 . .
C C126 0.9634(8) 0.3030(7) 0.7452(5) 0.0246(15) Uani d . 1 . .
H H126 1.0337 0.3722 0.7764 0.030 Uiso calc R 1 . .
C C171 0.7550(10) 0.8732(7) 0.4047(5) 0.0310(17) Uani d . 1 . .
H H17A 0.8177 0.8486 0.3532 0.046 Uiso calc R 1 . .
H H17B 0.7907 0.9634 0.4330 0.046 Uiso calc R 1 . .
H H17C 0.6464 0.8675 0.3855 0.046 Uiso calc R 1 . .
N N21 0.3111(6) 0.4643(5) 0.8385(3) 0.0161(11) Uani d . 1 . .
C C22 0.4461(7) 0.5619(6) 0.8685(4) 0.0168(12) Uani d . 1 . .
H H22 0.4404 0.5943 0.9335 0.020 Uiso calc R 1 . .
C C23 0.5851(7) 0.4832(6) 0.8512(4) 0.0192(13) Uani d . 1 . .
H H23A 0.6687 0.5323 0.8227 0.023 Uiso calc R 1 . .
H H23B 0.6263 0.4620 0.9070 0.023 Uiso calc R 1 . .
C C24 0.5180(8) 0.3609(7) 0.7902(4) 0.0216(14) Uani d . 1 . .
H H24 0.5864 0.3407 0.7389 0.026 Uiso calc R 1 . .
C C25 0.4852(9) 0.2428(7) 0.8363(5) 0.0262(15) Uani d . 1 . .
H H25A 0.4512 0.1636 0.7921 0.031 Uiso calc R 1 . .
H H25B 0.5802 0.2276 0.8671 0.031 Uiso calc R 1 . .
C C25A 0.3611(7) 0.2682(6) 0.9018(4) 0.0191(13) Uani d . 1 . .
C C26 0.3235(8) 0.1881(7) 0.9642(4) 0.0235(14) Uani d . 1 . .
H H26 0.3778 0.1142 0.9650 0.028 Uiso calc R 1 . .
C C27 0.2096(8) 0.2118(6) 1.0255(4) 0.0206(14) Uani d . 1 . .
C C28 0.1315(8) 0.3188(7) 1.0211(4) 0.0252(15) Uani d . 1 . .
H H28 0.0514 0.3363 1.0614 0.030 Uiso calc R 1 . .
C C29 0.1651(8) 0.4007(7) 0.9609(5) 0.0243(15) Uani d . 1 . .
H H29 0.1102 0.4744 0.9604 0.029 Uiso calc R 1 . .
C C29A 0.2795(7) 0.3753(6) 0.9008(4) 0.0163(12) Uani d . 1 . .
O O214 0.3700(5) 0.3906(4) 0.7602(3) 0.0201(10) Uani d . 1 . .
C C221 0.4435(7) 0.6739(6) 0.8192(4) 0.0180(13) Uani d . 1 . .
C C222 0.3678(8) 0.7813(6) 0.8513(4) 0.0205(13) Uani d . 1 . .
Cl Cl22 0.2754(2) 0.78872(17) 0.95132(11) 0.0289(4) Uani d . 1 . .
C C223 0.3570(8) 0.8832(6) 0.8051(5) 0.0230(14) Uani d . 1 . .
H H223 0.3037 0.9552 0.8288 0.028 Uiso calc R 1 . .
C C224 0.4248(8) 0.8785(7) 0.7242(5) 0.0247(15) Uani d . 1 . .
H H224 0.4194 0.9484 0.6919 0.030 Uiso calc R 1 . .
C C225 0.4997(8) 0.7743(7) 0.6901(4) 0.0225(14) Uani d . 1 . .
H H225 0.5463 0.7718 0.6341 0.027 Uiso calc R 1 . .
C C226 0.5082(8) 0.6725(7) 0.7365(4) 0.0207(13) Uani d . 1 . .
H H226 0.5594 0.5998 0.7114 0.025 Uiso calc R 1 . .
C C271 0.1754(10) 0.1262(8) 1.0932(5) 0.0329(17) Uani d . 1 . .
H H27A 0.0731 0.0763 1.0804 0.049 Uiso calc R 1 . .
H H27B 0.1770 0.1806 1.1521 0.049 Uiso calc R 1 . .
H H27C 0.2536 0.0653 1.0919 0.049 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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O114 N11 C19A . . 108.0(5) ?
O114 N11 C12 . . 101.4(4) ?
C19A N11 C12 . . 110.1(5) ?
N11 C12 C121 . . 106.9(5) ?
N11 C12 C13 . . 104.1(5) ?
C121 C12 C13 . . 117.2(5) ?
N11 C12 H12 . . 109.5 ?
C121 C12 H12 . . 109.5 ?
C13 C12 H12 . . 109.5 ?
C14 C13 C12 . . 103.0(5) ?
C14 C13 H13A . . 111.2 ?
C12 C13 H13A . . 111.2 ?
C14 C13 H13B . . 111.2 ?
C12 C13 H13B . . 111.2 ?
H13A C13 H13B . . 109.1 ?
O114 C14 C15 . . 107.9(5) ?
O114 C14 C13 . . 103.8(5) ?
C15 C14 C13 . . 113.3(5) ?
O114 C14 H14 . . 110.5 ?
C15 C14 H14 . . 110.5 ?
C13 C14 H14 . . 110.5 ?
C15A C15 C14 . . 109.4(5) ?
C15A C15 H15A . . 109.8 ?
C14 C15 H15A . . 109.8 ?
C15A C15 H15B . . 109.8 ?
C14 C15 H15B . . 109.8 ?
H15A C15 H15B . . 108.2 ?
C16 C15A C19A . . 117.5(6) ?
C16 C15A C15 . . 123.3(6) ?
C19A C15A C15 . . 119.2(5) ?
C17 C16 C15A . . 122.2(6) ?
C17 C16 H16 . . 118.9 ?
C15A C16 H16 . . 118.9 ?
C16 C17 C18 . . 118.8(6) ?
C16 C17 C171 . . 120.4(6) ?
C18 C17 C171 . . 120.8(6) ?
C19 C18 C17 . . 120.6(6) ?
C19 C18 H18 . . 119.7 ?
C17 C18 H18 . . 119.7 ?
C18 C19 C19A . . 120.4(6) ?
C18 C19 H19 . . 119.8 ?
C19A C19 H19 . . 119.8 ?
C19 C19A C15A . . 120.4(6) ?
C19 C19A N11 . . 117.8(6) ?
C15A C19A N11 . . 121.8(5) ?
N11 O114 C14 . . 104.5(4) ?
C126 C121 C122 . . 116.4(6) ?
C126 C121 C12 . . 122.8(6) ?
C122 C121 C12 . . 120.7(6) ?
C123 C122 C121 . . 123.2(6) ?
C123 C122 Cl12 . . 116.8(6) ?
C121 C122 Cl12 . . 119.9(5) ?
C122 C123 C124 . . 118.4(7) ?
C122 C123 H123 . . 120.8 ?
C124 C123 H123 . . 120.8 ?
C125 C124 C123 . . 120.3(7) ?
C125 C124 H124 . . 119.8 ?
C123 C124 H124 . . 119.8 ?
C124 C125 C126 . . 119.6(7) ?
C124 C125 H125 . . 120.2 ?
C126 C125 H125 . . 120.2 ?
C121 C126 C125 . . 122.0(7) ?
C121 C126 H126 . . 119.0 ?
C125 C126 H126 . . 119.0 ?
C17 C171 H17A . . 109.5 ?
C17 C171 H17B . . 109.5 ?
H17A C171 H17B . . 109.5 ?
C17 C171 H17C . . 109.5 ?
H17A C171 H17C . . 109.5 ?
H17B C171 H17C . . 109.5 ?
C29A N21 O214 . . 107.2(5) ?
C29A N21 C22 . . 111.2(5) ?
O214 N21 C22 . . 101.0(4) ?
N21 C22 C221 . . 108.6(5) ?
N21 C22 C23 . . 103.9(5) ?
C221 C22 C23 . . 115.4(5) ?
N21 C22 H22 . . 109.6 ?
C221 C22 H22 . . 109.6 ?
C23 C22 H22 . . 109.6 ?
C24 C23 C22 . . 103.3(5) ?
C24 C23 H23A . . 111.1 ?
C22 C23 H23A . . 111.1 ?
C24 C23 H23B . . 111.1 ?
C22 C23 H23B . . 111.1 ?
H23A C23 H23B . . 109.1 ?
O214 C24 C23 . . 104.9(5) ?
O214 C24 C25 . . 106.6(5) ?
C23 C24 C25 . . 113.5(6) ?
O214 C24 H24 . . 110.6 ?
C23 C24 H24 . . 110.6 ?
C25 C24 H24 . . 110.6 ?
C25A C25 C24 . . 108.9(6) ?
C25A C25 H25A . . 109.9 ?
C24 C25 H25A . . 109.9 ?
C25A C25 H25B . . 109.9 ?
C24 C25 H25B . . 109.9 ?
H25A C25 H25B . . 108.3 ?
C26 C25A C29A . . 118.0(6) ?
C26 C25A C25 . . 122.3(6) ?
C29A C25A C25 . . 119.6(6) ?
C27 C26 C25A . . 122.6(6) ?
C27 C26 H26 . . 118.7 ?
C25A C26 H26 . . 118.7 ?
C28 C27 C26 . . 116.9(6) ?
C28 C27 C271 . . 121.9(6) ?
C26 C27 C271 . . 121.2(6) ?
C29 C28 C27 . . 122.5(6) ?
C29 C28 H28 . . 118.8 ?
C27 C28 H28 . . 118.8 ?
C28 C29 C29A . . 119.5(6) ?
C28 C29 H29 . . 120.3 ?
C29A C29 H29 . . 120.3 ?
C29 C29A C25A . . 120.5(6) ?
C29 C29A N21 . . 117.6(6) ?
C25A C29A N21 . . 121.9(5) ?
N21 O214 C24 . . 103.6(4) ?
C222 C221 C226 . . 116.5(6) ?
C222 C221 C22 . . 121.4(6) ?
C226 C221 C22 . . 122.0(6) ?
C223 C222 C221 . . 122.7(6) ?
C223 C222 Cl22 . . 117.2(5) ?
C221 C222 Cl22 . . 120.1(5) ?
C224 C223 C222 . . 118.8(6) ?
C224 C223 H223 . . 120.6 ?
C222 C223 H223 . . 120.6 ?
C225 C224 C223 . . 120.4(6) ?
C225 C224 H224 . . 119.8 ?
C223 C224 H224 . . 119.8 ?
C224 C225 C226 . . 120.2(6) ?
C224 C225 H225 . . 119.9 ?
C226 C225 H225 . . 119.9 ?
C225 C226 C221 . . 121.4(6) ?
C225 C226 H226 . . 119.3 ?
C221 C226 H226 . . 119.3 ?
C27 C271 H27A . . 109.5 ?
C27 C271 H27B . . 109.5 ?
H27A C271 H27B . . 109.5 ?
C27 C271 H27C . . 109.5 ?
H27A C271 H27C . . 109.5 ?
H27B C271 H27C . . 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
N11 O114 . 1.434(6) ?
N11 C19A . 1.444(8) ?
N11 C12 . 1.485(8) ?
C12 C121 . 1.496(9) ?
C12 C13 . 1.541(9) ?
C12 H12 . 1.0000 ?
C13 C14 . 1.529(9) ?
C13 H13A . 0.9900 ?
C13 H13B . 0.9900 ?
C14 O114 . 1.436(8) ?
C14 C15 . 1.507(9) ?
C14 H14 . 1.0000 ?
C15 C15A . 1.506(9) ?
C15 H15A . 0.9900 ?
C15 H15B . 0.9900 ?
C15A C16 . 1.390(9) ?
C15A C19A . 1.390(9) ?
C16 C17 . 1.374(9) ?
C16 H16 . 0.9500 ?
C17 C18 . 1.377(9) ?
C17 C171 . 1.508(9) ?
C18 C19 . 1.363(9) ?
C18 H18 . 0.9500 ?
C19 C19A . 1.386(9) ?
C19 H19 . 0.9500 ?
C121 C126 . 1.381(9) ?
C121 C122 . 1.390(9) ?
C122 C123 . 1.370(10) ?
C122 Cl12 . 1.743(7) ?
C123 C124 . 1.391(11) ?
C123 H123 . 0.9500 ?
C124 C125 . 1.370(11) ?
C124 H124 . 0.9500 ?
C125 C126 . 1.384(10) ?
C125 H125 . 0.9500 ?
C126 H126 . 0.9500 ?
C171 H17A . 0.9800 ?
C171 H17B . 0.9800 ?
C171 H17C . 0.9800 ?
N21 C29A . 1.443(8) ?
N21 O214 . 1.445(6) ?
N21 C22 . 1.480(8) ?
C22 C221 . 1.493(9) ?
C22 C23 . 1.539(9) ?
C22 H22 . 1.0000 ?
C23 C24 . 1.503(9) ?
C23 H23A . 0.9900 ?
C23 H23B . 0.9900 ?
C24 O214 . 1.447(8) ?
C24 C25 . 1.517(9) ?
C24 H24 . 1.0000 ?
C25 C25A . 1.499(9) ?
C25 H25A . 0.9900 ?
C25 H25B . 0.9900 ?
C25A C26 . 1.388(9) ?
C25A C29A . 1.390(9) ?
C26 C27 . 1.387(10) ?
C26 H26 . 0.9500 ?
C27 C28 . 1.380(10) ?
C27 C271 . 1.487(9) ?
C28 C29 . 1.368(10) ?
C28 H28 . 0.9500 ?
C29 C29A . 1.381(9) ?
C29 H29 . 0.9500 ?
C221 C222 . 1.385(9) ?
C221 C226 . 1.390(9) ?
C222 C223 . 1.379(10) ?
C222 Cl22 . 1.733(7) ?
C223 C224 . 1.375(10) ?
C223 H223 . 0.9500 ?
C224 C225 . 1.362(10) ?
C224 H224 . 0.9500 ?
C225 C226 . 1.378(9) ?
C225 H225 . 0.9500 ?
C226 H226 . 0.9500 ?
C271 H27A . 0.9800 ?
C271 H27B . 0.9800 ?
C271 H27C . 0.9800 ?
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
_geom_hbond_publ_flag
C23 H23A O114 . 0.99 2.34 3.305(8) 165 no
C226 H226 N11 . 0.95 2.57 3.402(9) 146 no
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
O114 N11 C12 C121 . . . . 87.6(5) ?
C19A N11 C12 C121 . . . . -158.2(5) ?
O114 N11 C12 C13 . . . . -37.0(5) ?
C19A N11 C12 C13 . . . . 77.2(6) ?
N11 C12 C13 C14 . . . . 12.4(6) ?
C121 C12 C13 C14 . . . . -105.3(6) ?
C12 C13 C14 O114 . . . . 16.5(6) ?
C12 C13 C14 C15 . . . . -100.2(6) ?
O114 C14 C15 C15A . . . . -47.5(7) ?
C13 C14 C15 C15A . . . . 66.8(7) ?
C14 C15 C15A C16 . . . . -171.7(6) ?
C14 C15 C15A C19A . . . . 8.7(8) ?
C19A C15A C16 C17 . . . . -1.4(10) ?
C15 C15A C16 C17 . . . . 179.1(6) ?
C15A C16 C17 C18 . . . . -0.2(10) ?
C15A C16 C17 C171 . . . . -178.7(6) ?
C16 C17 C18 C19 . . . . 0.9(10) ?
C171 C17 C18 C19 . . . . 179.4(6) ?
C17 C18 C19 C19A . . . . -0.1(10) ?
C18 C19 C19A C15A . . . . -1.5(9) ?
C18 C19 C19A N11 . . . . 179.2(6) ?
C16 C15A C19A C19 . . . . 2.2(9) ?
C15 C15A C19A C19 . . . . -178.2(6) ?
C16 C15A C19A N11 . . . . -178.6(5) ?
C15 C15A C19A N11 . . . . 1.0(9) ?
O114 N11 C19A C19 . . . . -153.1(5) ?
C12 N11 C19A C19 . . . . 97.0(6) ?
O114 N11 C19A C15A . . . . 27.6(7) ?
C12 N11 C19A C15A . . . . -82.2(7) ?
C19A N11 O114 C14 . . . . -66.2(5) ?
C12 N11 O114 C14 . . . . 49.4(5) ?
C15 C14 O114 N11 . . . . 79.2(6) ?
C13 C14 O114 N11 . . . . -41.3(6) ?
N11 C12 C121 C126 . . . . -94.3(7) ?
C13 C12 C121 C126 . . . . 21.9(9) ?
N11 C12 C121 C122 . . . . 83.1(7) ?
C13 C12 C121 C122 . . . . -160.7(6) ?
C126 C121 C122 C123 . . . . -0.6(10) ?
C12 C121 C122 C123 . . . . -178.1(6) ?
C126 C121 C122 Cl12 . . . . 177.6(5) ?
C12 C121 C122 Cl12 . . . . 0.1(9) ?
C121 C122 C123 C124 . . . . 0.1(11) ?
Cl12 C122 C123 C124 . . . . -178.1(6) ?
C122 C123 C124 C125 . . . . 0.7(11) ?
C123 C124 C125 C126 . . . . -0.9(12) ?
C122 C121 C126 C125 . . . . 0.4(10) ?
C12 C121 C126 C125 . . . . 177.8(7) ?
C124 C125 C126 C121 . . . . 0.3(11) ?
C29A N21 C22 C221 . . . . -162.3(5) ?
O214 N21 C22 C221 . . . . 84.2(5) ?
C29A N21 C22 C23 . . . . 74.4(6) ?
O214 N21 C22 C23 . . . . -39.1(5) ?
N21 C22 C23 C24 . . . . 15.5(6) ?
C221 C22 C23 C24 . . . . -103.2(6) ?
C22 C23 C24 O214 . . . . 13.9(6) ?
C22 C23 C24 C25 . . . . -102.0(6) ?
O214 C24 C25 C25A . . . . -49.8(7) ?
C23 C24 C25 C25A . . . . 65.1(7) ?
C24 C25 C25A C26 . . . . -169.3(6) ?
C24 C25 C25A C29A . . . . 10.9(9) ?
C29A C25A C26 C27 . . . . -0.7(10) ?
C25 C25A C26 C27 . . . . 179.5(6) ?
C25A C26 C27 C28 . . . . 1.1(10) ?
C25A C26 C27 C271 . . . . -178.1(7) ?
C26 C27 C28 C29 . . . . -1.3(10) ?
C271 C27 C28 C29 . . . . 177.9(7) ?
C27 C28 C29 C29A . . . . 1.1(11) ?
C28 C29 C29A C25A . . . . -0.6(10) ?
C28 C29 C29A N21 . . . . -180.0(6) ?
C26 C25A C29A C29 . . . . 0.4(9) ?
C25 C25A C29A C29 . . . . -179.7(6) ?
C26 C25A C29A N21 . . . . 179.7(6) ?
C25 C25A C29A N21 . . . . -0.4(9) ?
O214 N21 C29A C29 . . . . -152.2(5) ?
C22 N21 C29A C29 . . . . 98.3(7) ?
O214 N21 C29A C25A . . . . 28.4(7) ?
C22 N21 C29A C25A . . . . -81.1(7) ?
C29A N21 O214 C24 . . . . -67.4(6) ?
C22 N21 O214 C24 . . . . 49.1(5) ?
C23 C24 O214 N21 . . . . -39.4(6) ?
C25 C24 O214 N21 . . . . 81.2(6) ?
N21 C22 C221 C222 . . . . 90.0(7) ?
C23 C22 C221 C222 . . . . -153.8(6) ?
N21 C22 C221 C226 . . . . -86.0(7) ?
C23 C22 C221 C226 . . . . 30.1(9) ?
C226 C221 C222 C223 . . . . -0.5(10) ?
C22 C221 C222 C223 . . . . -176.8(6) ?
C226 C221 C222 Cl22 . . . . 177.0(5) ?
C22 C221 C222 Cl22 . . . . 0.7(9) ?
C221 C222 C223 C224 . . . . -0.5(10) ?
Cl22 C222 C223 C224 . . . . -178.0(5) ?
C222 C223 C224 C225 . . . . 0.7(10) ?
C223 C224 C225 C226 . . . . 0.0(11) ?
C224 C225 C226 C221 . . . . -1.0(10) ?
C222 C221 C226 C225 . . . . 1.2(10) ?
C22 C221 C226 C225 . . . . 177.5(6) ?
