#------------------------------------------------------------------------------
#$Date: 2016-04-05 18:18:11 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181594 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/43/7224358.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_7224358
loop_
_publ_author_name
'Mocilac, P.'
'Gallagher, J. F.'
_publ_section_title
;
 Halogenated tennimides and trezimides: impact of halogen bonding and
 solvent role on porous network formation and inclusion
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              2375
_journal_paper_doi               10.1039/C5CE02052B
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C56 H40 N8 O8, C H2 Cl2'
_chemical_formula_sum            'C57 H42 Cl2 N8 O8'
_chemical_formula_weight         1037.89
_chemical_name_common            MIO4:CH2Cl2
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc14n420
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-27 deposited with the CCDC.
2016-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9556(3)
_cell_length_b                   19.0850(4)
_cell_length_c                   19.1230(3)
_cell_measurement_reflns_used    6192
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      63.46
_cell_measurement_theta_min      3.17
_cell_volume                     5093.27(17)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  SHELXL97
_computing_structure_refinement
'SHELXL97 (Sheldrick, 2008) and SORTX (McArdle, 1995)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'Xcalibur, Sapphire3, Gemini Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            30192
_diffrn_reflns_theta_full        62.50
_diffrn_reflns_theta_max         63.57
_diffrn_reflns_theta_min         3.92
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  60
_diffrn_standards_number         32023
_exptl_absorpt_coefficient_mu    1.684
_exptl_absorpt_correction_T_max  0.9057
_exptl_absorpt_correction_T_min  0.7627
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(ABSFAC, Clark and Reid, 1998)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       0.00078(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         4140
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0611
_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)+(0.0317P)²+6.873P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1395
_refine_ls_wR_factor_ref         0.1476
_reflns_number_gt                3245
_reflns_number_total             4140
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c5ce02052b2.cif
_cod_data_source_block           MIO4_CH2Cl2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Analytical' changed to
'analytical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7224352--7224361.cif.
;
_cod_database_code               7224358
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.9665(3) 0.30799(15) -0.10225(14) 0.1033(12) Uani 1 1 d . . .
C1 C 0.9478(3) 0.31674(18) -0.04184(18) 0.0593(9) Uani 1 1 d . A .
N1 N 0.9558(2) 0.25974(15) 0.00630(13) 0.0491(7) Uani 1 1 d . . .
O2 O 1.0548(2) 0.32300(14) 0.07560(15) 0.0755(8) Uani 1 1 d . . .
C2 C 1.0090(2) 0.26980(17) 0.06718(18) 0.0522(8) Uani 1 1 d . A .
O3 O 0.8235(2) 0.08506(19) 0.28573(14) 0.0941(11) Uani 1 1 d . . .
C3 C 0.8328(3) 0.10265(19) 0.22581(18) 0.0581(9) Uani 1 1 d . A .
N2 N 0.7542(2) 0.09522(14) 0.17792(14) 0.0513(7) Uani 1 1 d . . .
O4 O 0.8440(2) 0.01917(14) 0.11517(15) 0.0788(8) Uani 1 1 d . . .
C4 C 0.7709(3) 0.05333(17) 0.11926(18) 0.0552(9) Uani 1 1 d . . .
C11 C 0.8008(2) 0.44529(16) 0.06166(16) 0.0486(8) Uani 1 1 d . . .
C12 C 0.8479(2) 0.38411(16) 0.04328(16) 0.0464(8) Uani 1 1 d . A .
H12 H 0.8397 0.3437 0.0698 0.056 Uiso 1 1 calc R . .
C13 C 0.9075(3) 0.38325(17) -0.01503(16) 0.0507(8) Uani 1 1 d . . .
C14 C 0.9212(3) 0.44403(18) -0.05323(19) 0.0614(10) Uani 1 1 d . A .
H14 H 0.9609 0.4435 -0.0922 0.074 Uiso 1 1 calc R . .
C15 C 0.8762(3) 0.50512(19) -0.0338(2) 0.0685(11) Uani 1 1 d . . .
H15 H 0.8871 0.5462 -0.0588 0.082 Uiso 1 1 calc R A .
C16 C 0.8152(3) 0.50540(18) 0.02260(19) 0.0621(10) Uani 1 1 d . A .
H16 H 0.7833 0.5464 0.0346 0.075 Uiso 1 1 calc R . .
C11A C 0.9397(15) 0.1887(11) -0.0254(13) 0.055(8) Uani 0.50 1 d PD A -1
N12A N 0.8517(13) 0.1782(11) -0.0489(10) 0.071(7) Uani 0.50 1 d PD A -1
C13A C 0.840(2) 0.1154(11) -0.0769(12) 0.093(9) Uani 0.50 1 d PD A -1
H13A H 0.7796 0.1058 -0.0943 0.112 Uiso 0.50 1 calc PR A -1
C14A C 0.9057(19) 0.0628(11) -0.084(2) 0.058(8) Uani 0.50 1 d PDU A -1
C15A C 0.9958(16) 0.0791(10) -0.0595(12) 0.056(5) Uani 0.50 1 d PD A -1
H15A H 1.0442 0.0459 -0.0635 0.067 Uiso 0.50 1 calc PR A -1
C16A C 1.0172(16) 0.1436(12) -0.0292(14) 0.062(7) Uani 0.50 1 d PD A -1
H16A H 1.0780 0.1553 -0.0130 0.074 Uiso 0.50 1 calc PR A -1
C17 C 0.8816(4) -0.0057(2) -0.1118(2) 0.0885(14) Uani 1 1 d D A -1
H17A H 0.8183 -0.0043 -0.1315 0.133 Uiso 1 1 calc R A -1
H17B H 0.8836 -0.0400 -0.0751 0.133 Uiso 1 1 calc R A -1
H17C H 0.9268 -0.0181 -0.1475 0.133 Uiso 1 1 calc R A -1
C11B C 0.9372(11) 0.1943(10) -0.0202(11) 0.042(6) Uani 0.50 1 d PD A -2
N12B N 1.0022(11) 0.1444(8) -0.0182(10) 0.046(4) Uani 0.50 1 d PD A -2
C13B C 0.9827(14) 0.0816(10) -0.0431(11) 0.055(5) Uani 0.50 1 d PD A -2
H13B H 1.0283 0.0465 -0.0375 0.066 Uiso 0.50 1 calc PR A -2
C14B C 0.8989(17) 0.0650(10) -0.077(2) 0.051(6) Uani 0.50 1 d PDU A -2
C15B C 0.8285(15) 0.1157(5) -0.0793(7) 0.036(3) Uani 0.50 1 d PD A -2
H15B H 0.7700 0.1067 -0.1007 0.044 Uiso 0.50 1 calc PR A -2
C16B C 0.8471(13) 0.1811(8) -0.0487(8) 0.038(5) Uani 0.50 1 d PD A -2
H16B H 0.7997 0.2153 -0.0474 0.046 Uiso 0.50 1 calc PR A -2
C21 C 1.0060(2) 0.21479(17) 0.12270(17) 0.0484(8) Uani 1 1 d . . .
C22 C 0.9229(2) 0.17913(16) 0.14047(16) 0.0464(8) Uani 1 1 d . A .
H22 H 0.8681 0.1839 0.1132 0.056 Uiso 1 1 calc R . .
C23 C 0.9216(2) 0.13606(17) 0.19934(16) 0.0494(8) Uani 1 1 d . . .
C24 C 1.0048(3) 0.12802(19) 0.23870(18) 0.0571(9) Uani 1 1 d . A .
H24 H 1.0041 0.0998 0.2783 0.068 Uiso 1 1 calc R . .
C25 C 1.0882(3) 0.1616(2) 0.21945(19) 0.0634(10) Uani 1 1 d . . .
H25 H 1.1441 0.1545 0.2449 0.076 Uiso 1 1 calc R A .
C26 C 1.0885(3) 0.20536(19) 0.16275(19) 0.0583(9) Uani 1 1 d . A .
H26 H 1.1443 0.2291 0.1508 0.070 Uiso 1 1 calc R . .
C21A C 0.648(3) 0.1085(19) 0.2103(15) 0.059(8) Uani 0.50 1 d PD B -1
N22A N 0.637(2) 0.1695(11) 0.2426(13) 0.106(8) Uani 0.50 1 d PD B -1
C23A C 0.560(3) 0.1775(12) 0.2648(13) 0.053(6) Uani 0.50 1 d PD B -1
H23A H 0.5478 0.2189 0.2890 0.064 Uiso 0.50 1 calc PR B -1
C24A C 0.4709(18) 0.123(2) 0.2571(10) 0.052(5) Uani 0.50 1 d PD B -1
C25A C 0.502(2) 0.065(2) 0.2256(17) 0.078(9) Uani 0.50 1 d PD B -1
H25A H 0.4603 0.0280 0.2181 0.094 Uiso 0.50 1 calc PR B -1
C26A C 0.594(3) 0.0612(18) 0.2047(15) 0.054(6) Uani 0.50 1 d PD B -1
H26A H 0.6156 0.0195 0.1850 0.064 Uiso 0.50 1 calc PR B -1
C27A C 0.3657(16) 0.1309(16) 0.2751(16) 0.096(7) Uani 0.50 1 d PD B -1
H27A H 0.3275 0.1132 0.2373 0.144 Uiso 0.50 1 calc PR B -1
H27B H 0.3511 0.1795 0.2825 0.144 Uiso 0.50 1 calc PR B -1
H27C H 0.3518 0.1049 0.3169 0.144 Uiso 0.50 1 calc PR B -1
C21B C 0.668(2) 0.1032(10) 0.2022(11) 0.028(4) Uani 0.50 1 d PD B -2
N22B N 0.597(2) 0.0491(13) 0.1916(11) 0.042(4) Uani 0.50 1 d PD B -2
C23B C 0.512(2) 0.0655(16) 0.2168(15) 0.068(8) Uani 0.50 1 d PD B -2
H23B H 0.4636 0.0331 0.2103 0.082 Uiso 0.50 1 calc PR B -2
C24B C 0.489(2) 0.127(3) 0.2526(16) 0.085(10) Uani 0.50 1 d PD B -2
C25B C 0.535(3) 0.1733(18) 0.2663(17) 0.079(11) Uani 0.50 1 d PD B -2
H25B H 0.5134 0.2117 0.2918 0.094 Uiso 0.50 1 calc PR B -2
C26B C 0.6423(10) 0.1656(8) 0.2368(10) 0.039(4) Uani 0.50 1 d PD B -2
H26B H 0.6865 0.2016 0.2426 0.047 Uiso 0.50 1 calc PR B -2
C27B C 0.3936(18) 0.1422(18) 0.2876(17) 0.122(11) Uani 0.50 1 d PD B -2
H27D H 0.4025 0.1758 0.3243 0.183 Uiso 0.50 1 calc PR B -2
H27E H 0.3684 0.0995 0.3069 0.183 Uiso 0.50 1 calc PR B -2
H27F H 0.3494 0.1605 0.2537 0.183 Uiso 0.50 1 calc PR B -2
Cl1S Cl 0.1914(3) 0.3094(2) -0.0986(2) 0.1405(13) Uani 0.50 1 d PD C -1
C1S C 0.2851(10) 0.2616(14) -0.0699(14) 0.311(16) Uani 0.50 1 d PD C -1
H1S1 H 0.3353 0.2933 -0.0549 0.373 Uiso 0.50 1 calc PR C -1
H1S2 H 0.3101 0.2345 -0.1088 0.373 Uiso 0.50 1 calc PR C -1
Cl2S Cl 0.2595(4) 0.2056(2) -0.0027(3) 0.191(2) Uani 0.50 1 d PD C -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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_3
O1 C1 N1 119.9(3) .
O1 C1 C13 122.5(3) .
N1 C1 C13 117.3(3) .
C11B N1 C2 122.3(7) .
C11B N1 C1 116.1(8) .
C2 N1 C1 118.3(3) .
C2 N1 C11A 122.7(9) .
C1 N1 C11A 114.6(9) .
O2 C2 N1 120.5(3) .
O2 C2 C21 120.6(3) .
N1 C2 C21 118.8(3) .
O3 C3 N2 119.9(3) .
O3 C3 C23 122.4(3) .
N2 C3 C23 117.6(3) .
C21B N2 C4 120.6(9) .
C21B N2 C3 117.9(9) .
C4 N2 C3 116.2(3) .
C4 N2 C21A 123.2(13) .
C3 N2 C21A 115.9(11) .
O4 C4 N2 119.9(3) .
O4 C4 C11 121.8(3) 2_655
N2 C4 C11 118.2(3) 2_655
C16 C11 C12 119.5(3) .
C16 C11 C4 118.9(3) 2_655
C12 C11 C4 121.4(3) 2_655
C11 C12 C13 119.8(3) .
C11 C12 H12 120.1 .
C13 C12 H12 120.1 .
C14 C13 C12 119.7(3) .
C14 C13 C1 118.9(3) .
C12 C13 C1 121.0(3) .
C15 C14 C13 120.4(4) .
C15 C14 H14 119.8 .
C13 C14 H14 119.8 .
C14 C15 C16 119.8(3) .
C14 C15 H15 120.1 .
C16 C15 H15 120.1 .
C15 C16 C11 120.7(3) .
C15 C16 H16 119.6 .
C11 C16 H16 119.6 .
N12A C11A C16A 128(2) .
N12A C11A N1 114.3(18) .
C16A C11A N1 117.8(15) .
C11A N12A C13A 113(2) .
N12A C13A C14A 129(2) .
N12A C13A H13A 115.6 .
C14A C13A H13A 115.6 .
C13A C14A C15A 114.4(17) .
C13A C14A C17 122.8(18) .
C15A C14A C17 122.7(17) .
C14A C15A C16A 122.4(14) .
C14A C15A H15A 118.8 .
C16A C15A H15A 118.8 .
C11A C16A C15A 113.8(16) .
C11A C16A H16A 123.1 .
C15A C16A H16A 123.1 .
N12B C11B N1 121.2(12) .
N12B C11B C16B 120.1(17) .
N1 C11B C16B 118.7(13) .
C11B N12B C13B 120.3(13) .
N12B C13B C14B 123.7(14) .
N12B C13B H13B 118.2 .
C14B C13B H13B 118.2 .
C13B C14B C15B 117.5(13) .
C14B C15B C16B 118.6(18) .
C14B C15B H15B 120.7 .
C16B C15B H15B 120.7 .
C11B C16B C15B 119.5(18) .
C11B C16B H16B 120.3 .
C15B C16B H16B 120.3 .
C22 C21 C26 119.5(3) .
C22 C21 C2 122.9(3) .
C26 C21 C2 117.3(3) .
C21 C22 C23 119.9(3) .
C21 C22 H22 120.1 .
C23 C22 H22 120.1 .
C24 C23 C22 119.4(3) .
C24 C23 C3 117.7(3) .
C22 C23 C3 122.7(3) .
C25 C24 C23 120.6(3) .
C25 C24 H24 119.7 .
C23 C24 H24 119.7 .
C26 C25 C24 119.8(3) .
C26 C25 H25 120.1 .
C24 C25 H25 120.1 .
C25 C26 C21 120.8(3) .
C25 C26 H26 119.6 .
C21 C26 H26 119.6 .
C26A C21A N22A 129(4) .
C26A C21A N2 116(3) .
N22A C21A N2 115(3) .
C23A N22A C21A 113(3) .
N22A C23A C24A 126.1(19) .
N22A C23A H23A 117.0 .
C24A C23A H23A 117.0 .
C25A C24A C27A 120(3) .
C25A C24A C23A 109(2) .
C27A C24A C23A 131(3) .
C24A C25A C26A 120(3) .
C24A C25A H25A 120.2 .
C26A C25A H25A 120.2 .
C21A C26A C25A 123(4) .
C21A C26A H26A 118.7 .
C25A C26A H26A 118.7 .
N2 C21B C26B 120.3(19) .
N2 C21B N22B 120(2) .
C26B C21B N22B 120(3) .
C23B N22B C21B 113(2) .
N22B C23B C24B 126(3) .
N22B C23B H23B 116.9 .
C24B C23B H23B 116.9 .
C25B C24B C23B 130(3) .
C25B C24B C27B 105(4) .
C23B C24B C27B 125(4) .
C24B C25B C26B 112(3) .
C24B C25B H25B 123.8 .
C26B C25B H25B 123.8 .
C21B C26B C25B 118.7(19) .
C21B C26B H26B 120.7 .
C25B C26B H26B 120.7 .
C24B C27B H27D 109.5 .
C24B C27B H27E 109.5 .
H27D C27B H27E 109.5 .
C24B C27B H27F 109.5 .
H27D C27B H27F 109.5 .
H27E C27B H27F 109.5 .
Cl1S C1S Cl2S 114.9(10) .
Cl1S C1S H1S1 108.5 .
Cl2S C1S H1S1 108.5 .
Cl1S C1S H1S2 108.5 .
Cl2S C1S H1S2 108.5 .
H1S1 C1S H1S2 107.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.196(4) .
C1 N1 1.429(4) .
C1 C13 1.480(5) .
N1 C11B 1.37(2) .
N1 C2 1.394(4) .
N1 C11A 1.50(2) .
O2 C2 1.211(4) .
C2 C21 1.494(4) .
O3 C3 1.201(4) .
C3 N2 1.436(4) .
C3 C23 1.483(5) .
N2 C21B 1.30(3) .
N2 C4 1.397(4) .
N2 C21A 1.62(4) .
O4 C4 1.213(4) .
C4 C11 1.488(5) 2_655
C11 C16 1.384(5) .
C11 C12 1.385(4) .
C11 C4 1.488(5) 2_655
C12 C13 1.391(4) .
C12 H12 0.9300 .
C13 C14 1.384(4) .
C14 C15 1.375(5) .
C14 H14 0.9300 .
C15 C16 1.375(5) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C11A N12A 1.322(13) .
C11A C16A 1.384(13) .
N12A C13A 1.323(13) .
C13A C14A 1.361(13) .
C13A H13A 0.9300 .
C14A C15A 1.374(13) .
C14A C17 1.454(14) .
C15A C16A 1.392(12) .
C15A H15A 0.9300 .
C16A H16A 0.9300 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C11B N12B 1.316(11) .
C11B C16B 1.393(12) .
N12B C13B 1.319(12) .
C13B C14B 1.374(12) .
C13B H13B 0.9300 .
C14B C15B 1.378(13) .
C15B C16B 1.402(10) .
C15B H15B 0.9300 .
C16B H16B 0.9300 .
C21 C22 1.387(4) .
C21 C26 1.394(5) .
C22 C23 1.394(4) .
C22 H22 0.9300 .
C23 C24 1.392(5) .
C24 C25 1.378(5) .
C24 H24 0.9300 .
C25 C26 1.369(5) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C21A C26A 1.19(6) .
C21A N22A 1.33(4) .
N22A C23A 1.17(5) .
C23A C24A 1.62(6) .
C23A H23A 0.9300 .
C24A C25A 1.33(4) .
C24A C27A 1.515(17) .
C25A C26A 1.35(5) .
C25A H25A 0.9300 .
C26A H26A 0.9300 .
C27A H27A 0.9600 .
C27A H27B 0.9600 .
C27A H27C 0.9600 .
C21B C26B 1.41(3) .
C21B N22B 1.44(4) .
N22B C23B 1.32(5) .
C23B C24B 1.40(5) .
C23B H23B 0.9300 .
C24B C25B 1.12(6) .
C24B C27B 1.515(17) .
C25B C26B 1.61(5) .
C25B H25B 0.9300 .
C26B H26B 0.9300 .
C27B H27D 0.9600 .
C27B H27E 0.9600 .
C27B H27F 0.9600 .
Cl1S C1S 1.687(17) .
C1S Cl2S 1.709(15) .
C1S H1S1 0.9700 .
C1S H1S2 0.9700 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C12 H12 N1 0.93 2.58 2.898(4) 100 yes
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1 C1 N1 C11B -31.7(10) . .
C13 C1 N1 C11B 142.7(9) . .
O1 C1 N1 C2 128.3(4) . .
C13 C1 N1 C2 -57.3(4) . .
O1 C1 N1 C11A -28.8(11) . .
C13 C1 N1 C11A 145.5(10) . .
C11B N1 C2 O2 151.6(10) . .
C1 N1 C2 O2 -7.1(5) . .
C11A N1 C2 O2 148.0(11) . .
C11B N1 C2 C21 -30.3(11) . .
C1 N1 C2 C21 171.0(3) . .
C11A N1 C2 C21 -33.8(11) . .
O3 C3 N2 C21B 33.1(11) . .
C23 C3 N2 C21B -143.4(10) . .
O3 C3 N2 C4 -121.3(4) . .
C23 C3 N2 C4 62.2(4) . .
O3 C3 N2 C21A 35.3(15) . .
C23 C3 N2 C21A -141.3(14) . .
C21B N2 C4 O4 -145.1(10) . .
C3 N2 C4 O4 8.6(5) . .
C21A N2 C4 O4 -146.0(13) . .
C21B N2 C4 C11 37.7(10) . 2_655
C3 N2 C4 C11 -168.6(3) . 2_655
C21A N2 C4 C11 36.7(13) . 2_655
C16 C11 C12 C13 -1.4(5) . .
C4 C11 C12 C13 173.9(3) 2_655 .
C11 C12 C13 C14 1.6(5) . .
C11 C12 C13 C1 -171.3(3) . .
O1 C1 C13 C14 -22.4(6) . .
N1 C1 C13 C14 163.4(3) . .
O1 C1 C13 C12 150.5(4) . .
N1 C1 C13 C12 -23.6(5) . .
C12 C13 C14 C15 0.0(6) . .
C1 C13 C14 C15 173.1(4) . .
C13 C14 C15 C16 -1.9(6) . .
C14 C15 C16 C11 2.1(6) . .
C12 C11 C16 C15 -0.5(5) . .
C4 C11 C16 C15 -175.9(3) 2_655 .
C2 N1 C11A N12A 138.8(13) . .
C1 N1 C11A N12A -65.3(19) . .
C2 N1 C11A C16A -44(2) . .
C1 N1 C11A C16A 112.4(18) . .
C16A C11A N12A C13A 2(3) . .
N1 C11A N12A C13A 180(2) . .
C11A N12A C13A C14A 0(4) . .
N12A C13A C14A C15A -2(5) . .
N12A C13A C14A C17 176(3) . .
C13A C14A C15A C16A 2(5) . .
C17 C14A C15A C16A -177(3) . .
N12A C11A C16A C15A -3(3) . .
N1 C11A C16A C15A -180(2) . .
C14A C15A C16A C11A 0(4) . .
C2 N1 C11B N12B -38(2) . .
C1 N1 C11B N12B 120.9(15) . .
C11A N1 C11B N12B 61(27) . .
C2 N1 C11B C16B 140.9(12) . .
C1 N1 C11B C16B -59.9(18) . .
C11A N1 C11B C16B -120(29) . .
N1 C11B N12B C13B 179(2) . .
C16B C11B N12B C13B 0(2) . .
C11B N12B C13B C14B 5(3) . .
N12B C13B C14B C15B -6(5) . .
C13B C14B C15B C16B 1(4) . .
N12B C11B C16B C15B -4(2) . .
N1 C11B C16B C15B 176.7(16) . .
C14B C15B C16B C11B 3(3) . .
O2 C2 C21 C22 138.9(4) . .
N1 C2 C21 C22 -39.3(5) . .
O2 C2 C21 C26 -34.0(5) . .
N1 C2 C21 C26 147.9(3) . .
C26 C21 C22 C23 2.1(5) . .
C2 C21 C22 C23 -170.6(3) . .
C21 C22 C23 C24 -1.6(5) . .
C21 C22 C23 C3 173.1(3) . .
O3 C3 C23 C24 19.2(6) . .
N2 C3 C23 C24 -164.4(3) . .
O3 C3 C23 C22 -155.6(4) . .
N2 C3 C23 C22 20.9(5) . .
C22 C23 C24 C25 -0.7(5) . .
C3 C23 C24 C25 -175.7(3) . .
C23 C24 C25 C26 2.6(6) . .
C24 C25 C26 C21 -2.1(6) . .
C22 C21 C26 C25 -0.2(5) . .
C2 C21 C26 C25 172.8(3) . .
C4 N2 C21A C26A 32(3) . .
C3 N2 C21A C26A -122(2) . .
C4 N2 C21A N22A -151.1(14) . .
C3 N2 C21A N22A 54(2) . .
C26A C21A N22A C23A -5(4) . .
N2 C21A N22A C23A 179(2) . .
C21A N22A C23A C24A -2(3) . .
N22A C23A C24A C25A 4(4) . .
N22A C23A C24A C27A -171(3) . .
C27A C24A C25A C26A 175(3) . .
C23A C24A C25A C26A -2(3) . .
N22A C21A C26A C25A 8(4) . .
N2 C21A C26A C25A -176(2) . .
C24A C25A C26A C21A -3(4) . .
C4 N2 C21B C26B -150.5(12) . .
C3 N2 C21B C26B 56.2(17) . .
C4 N2 C21B N22B 27.4(19) . .
C3 N2 C21B N22B -125.9(14) . .
N2 C21B N22B C23B -177.7(19) . .
C26B C21B N22B C23B 0(2) . .
C21B N22B C23B C24B -2(3) . .
N22B C23B C24B C25B 0(6) . .
N22B C23B C24B C27B -173(3) . .
C23B C24B C25B C26B 2(5) . .
C27B C24B C25B C26B 177(2) . .
N2 C21B C26B C25B -179.9(18) . .
N22B C21B C26B C25B 2(2) . .
C24B C25B C26B C21B -4(3) . .
