#------------------------------------------------------------------------------
#$Date: 2016-03-21 04:08:19 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178459 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/80/4028020.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_4028020
loop_
_publ_author_name
'Pavle Mocilac'
'John F. Gallagher'
_publ_contact_author_address
;
School of Chemical Sciences,
Dublin City University, Dublin 9, Ireland
;
_publ_contact_author_email       john.gallagher@dcu.ie
_publ_contact_author_fax         '353 1 7005503'
_publ_contact_author_name
;
Dr. John F. Gallagher
;
_publ_contact_author_phone       '353 1 7005114'
_publ_section_title
;
 Trezimides and Tennimides: New Imide-Based Macrocycles
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2355
_journal_page_last               2361
_journal_paper_doi               10.1021/jo302448h
_journal_volume                  78
_journal_year                    2013
_chemical_formula_moiety         '2(C48 H28 N12 O8), C3 H5 Cl7'
_chemical_formula_sum            'C99 H61 Cl7 N24 O16'
_chemical_formula_weight         2090.87
_chemical_name_common            (26IO)4_OC
_chemical_name_systematic        ' ? '
_space_group_IT_number           114
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.7814(1)
_cell_length_b                   22.7814(1)
_cell_length_c                   19.0308(1)
_cell_measurement_reflns_used    25938
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      63.19
_cell_measurement_theta_min      2.74
_cell_volume                     9876.84(8)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '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  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0141
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            65749
_diffrn_reflns_theta_full        63.29
_diffrn_reflns_theta_max         63.29
_diffrn_reflns_theta_min         2.74
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  60
_diffrn_standards_number         65749
_exptl_absorpt_coefficient_mu    2.496
_exptl_absorpt_correction_T_max  0.7884
_exptl_absorpt_correction_T_min  0.5975
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(ABSFAC, Clark and Reid, 1998)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_description       Block
_exptl_crystal_F_000             4280
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details '(Flack, 1983)'
_refine_ls_abs_structure_Flack   0.00(6)
_refine_ls_extinction_coef       0.00010(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         8025
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.096P)²+1.41P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1316
_refine_ls_wR_factor_ref         0.1358
_reflns_number_gt                7474
_reflns_number_total             8025
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            jo302448h_si_002_5.cif
_cod_data_source_block           11-103-[(26IO)4_OC]
_cod_original_cell_volume        9876.84(10)
_cod_database_code               4028020
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.17187(9) 0.61417(11) -0.13915(13) 0.0798(6) Uani 1 1 d . . .
C1 C -0.11953(11) 0.61768(12) -0.13166(14) 0.0559(6) Uani 1 1 d . . .
N1 N -0.09375(10) 0.59439(10) -0.07209(11) 0.0560(5) Uani 1 1 d . . .
O2 O -0.13941(14) 0.57682(14) 0.03290(12) 0.1047(10) Uani 1 1 d . . .
C2 C -0.13021(13) 0.55941(14) -0.02536(15) 0.0660(7) Uani 1 1 d . . .
O3 O 0.10777(11) 0.66786(9) -0.17807(13) 0.0756(6) Uani 1 1 d . . .
C3 C 0.11521(11) 0.61590(11) -0.18429(14) 0.0542(6) Uani 1 1 d . . .
N2 N 0.09331(9) 0.58602(9) -0.24281(11) 0.0531(5) Uani 1 1 d . . .
O4 O 0.07092(12) 0.62271(13) -0.35142(11) 0.0912(8) Uani 1 1 d . . .
C4 C 0.05713(12) 0.61925(12) -0.29061(13) 0.0576(6) Uani 1 1 d . . .
C11 C 0.00239(12) 0.64528(11) -0.26286(12) 0.0523(5) Uani 1 1 d . . .
C12 C -0.02730(11) 0.62235(10) -0.20535(13) 0.0495(5) Uani 1 1 d . . .
H12 H -0.0106 0.5921 -0.1794 0.059 Uiso 1 1 calc R . .
C13 C -0.08176(11) 0.64457(11) -0.18663(13) 0.0516(5) Uani 1 1 d . . .
C14 C -0.10529(13) 0.69109(13) -0.22434(16) 0.0630(7) Uani 1 1 d . . .
H14 H -0.1420 0.7058 -0.2122 0.076 Uiso 1 1 calc R . .
C15 C -0.07501(15) 0.71573(14) -0.27930(18) 0.0718(8) Uani 1 1 d . . .
H15 H -0.0903 0.7482 -0.3026 0.086 Uiso 1 1 calc R . .
C16 C -0.02202(14) 0.69244(13) -0.29984(15) 0.0647(7) Uani 1 1 d . . .
H16 H -0.0024 0.7081 -0.3384 0.078 Uiso 1 1 calc R . .
C11A C -0.03953(11) 0.61334(11) -0.04238(13) 0.0519(6) Uani 1 1 d . . .
N12A N -0.01114(13) 0.57066(11) -0.00955(13) 0.0707(6) Uani 1 1 d . . .
C13A C 0.03861(16) 0.58575(16) 0.02036(18) 0.0789(9) Uani 1 1 d . . .
H13A H 0.0600 0.5574 0.0445 0.095 Uiso 1 1 calc R . .
C14A C 0.05972(14) 0.64120(18) 0.01711(17) 0.0766(9) Uani 1 1 d . . .
H14A H 0.0952 0.6514 0.0380 0.092 Uiso 1 1 calc R . .
C15A C 0.02609(15) 0.68197(15) -0.01863(18) 0.0748(8) Uani 1 1 d . . .
H15A H 0.0399 0.7203 -0.0222 0.090 Uiso 1 1 calc R . .
N16A N -0.02511(11) 0.66876(10) -0.04817(12) 0.0612(5) Uani 1 1 d . . .
C21 C -0.15198(11) 0.50266(12) -0.05257(12) 0.0532(6) Uani 1 1 d . . .
C22 C -0.12711(10) 0.47521(11) -0.11012(13) 0.0507(5) Uani 1 1 d . . .
H22 H -0.0985 0.4944 -0.1363 0.061 Uiso 1 1 calc R . .
C23 C -0.14490(11) 0.41890(11) -0.12880(13) 0.0510(5) Uani 1 1 d . . .
C24 C -0.18874(12) 0.39150(12) -0.09019(15) 0.0604(6) Uani 1 1 d . . .
H24 H -0.2006 0.3538 -0.1023 0.072 Uiso 1 1 calc R . .
C25 C -0.21501(12) 0.41957(14) -0.03410(15) 0.0646(7) Uani 1 1 d . . .
H25 H -0.2453 0.4013 -0.0097 0.077 Uiso 1 1 calc R . .
C26 C -0.19622(12) 0.47451(13) -0.01433(14) 0.0600(6) Uani 1 1 d . . .
H26 H -0.2129 0.4929 0.0244 0.072 Uiso 1 1 calc R . .
C21A C 0.12406(11) 0.53793(11) -0.27440(12) 0.0520(6) Uani 1 1 d . . .
N22A N 0.08986(13) 0.49597(12) -0.29814(14) 0.0744(7) Uani 1 1 d . . .
C23A C 0.1189(2) 0.45233(14) -0.33208(18) 0.0890(12) Uani 1 1 d . . .
H23A H 0.0975 0.4212 -0.3506 0.107 Uiso 1 1 calc R . .
C24A C 0.1782(2) 0.45257(19) -0.3399(2) 0.0938(12) Uani 1 1 d . . .
H24A H 0.1975 0.4229 -0.3642 0.113 Uiso 1 1 calc R . .
C25A C 0.20796(19) 0.4978(2) -0.3109(2) 0.0990(13) Uani 1 1 d . . .
H25A H 0.2487 0.4980 -0.3140 0.119 Uiso 1 1 calc R . .
N26A N 0.18117(11) 0.54236(14) -0.27785(14) 0.0774(7) Uani 1 1 d . . .
O1C O 0.35716(9) 0.64599(10) -0.00643(12) 0.0695(5) Uani 1 1 d . . .
C1C C 0.40992(12) 0.64089(10) -0.01516(13) 0.0513(5) Uani 1 1 d . . .
N1C N 0.43032(10) 0.61668(9) -0.07714(10) 0.0530(5) Uani 1 1 d . . .
O2C O 0.37777(15) 0.62291(12) -0.17909(13) 0.1046(10) Uani 1 1 d . . .
C2C C 0.38540(14) 0.59547(12) -0.12623(14) 0.0625(7) Uani 1 1 d . . .
C11C C 0.54058(11) 0.64473(11) 0.10891(12) 0.0501(5) Uani 1 1 d . . .
C12C C 0.50521(11) 0.62852(11) 0.05267(12) 0.0490(5) Uani 1 1 d . . .
H12C H 0.5167 0.5982 0.0230 0.059 Uiso 1 1 calc R . .
C13C C 0.45267(11) 0.65775(10) 0.04086(12) 0.0466(5) Uani 1 1 d . . .
C14C C 0.43513(13) 0.70238(11) 0.08628(14) 0.0562(6) Uani 1 1 d . . .
H14C H 0.3995 0.7213 0.0792 0.067 Uiso 1 1 calc R . .
C15C C 0.47066(13) 0.71849(11) 0.14183(14) 0.0586(6) Uani 1 1 d . . .
H15C H 0.4589 0.7485 0.1718 0.070 Uiso 1 1 calc R . .
C16C C 0.52304(13) 0.69051(12) 0.15316(13) 0.0560(6) Uani 1 1 d . . .
H16C H 0.5470 0.7020 0.1903 0.067 Uiso 1 1 calc R . .
C21C C 0.48635(13) 0.62402(12) -0.10787(13) 0.0571(6) Uani 1 1 d . . .
N22C N 0.50332(18) 0.57718(13) -0.14361(14) 0.0916(10) Uani 1 1 d . . .
C23C C 0.5550(3) 0.5823(3) -0.1748(2) 0.121(2) Uani 1 1 d . . .
H23C H 0.5694 0.5507 -0.2005 0.146 Uiso 1 1 calc R . .
C24C C 0.5877(2) 0.6318(4) -0.1709(2) 0.127(2) Uani 1 1 d . . .
H24C H 0.6236 0.6348 -0.1939 0.153 Uiso 1 1 calc R . .
C25C C 0.56603(17) 0.6771(3) -0.1319(2) 0.1021(14) Uani 1 1 d . . .
H25C H 0.5886 0.7109 -0.1269 0.123 Uiso 1 1 calc R . .
N26C N 0.51338(12) 0.67489(13) -0.10054(13) 0.0713(7) Uani 1 1 d . . .
O1O O 0.30516(10) 0.48380(13) 0.53279(16) 0.0946(8) Uani 1 1 d . . .
C1O C 0.34885(12) 0.45381(13) 0.53175(16) 0.0618(6) Uani 1 1 d . . .
N1O N 0.38759(10) 0.45454(10) 0.58935(11) 0.0575(5) Uani 1 1 d . . .
O2O O 0.37424(13) 0.49002(11) 0.70035(11) 0.0877(7) Uani 1 1 d . . .
C2O C 0.38021(12) 0.50101(13) 0.63916(14) 0.0591(6) Uani 1 1 d . . .
C11O C 0.43819(12) 0.38279(12) 0.38833(14) 0.0574(6) Uani 1 1 d . . .
C12O C 0.42406(11) 0.41187(11) 0.45034(12) 0.0515(5) Uani 1 1 d . . .
H12O H 0.4537 0.4269 0.4787 0.062 Uiso 1 1 calc R . .
C13O C 0.36594(12) 0.41856(12) 0.47001(15) 0.0583(6) Uani 1 1 d . . .
C14O C 0.32182(13) 0.39542(16) 0.42798(19) 0.0759(9) Uani 1 1 d . . .
H14O H 0.2826 0.4006 0.4402 0.091 Uiso 1 1 calc R . .
C15O C 0.33618(15) 0.36507(18) 0.3687(2) 0.0862(10) Uani 1 1 d . . .
H15O H 0.3065 0.3483 0.3418 0.103 Uiso 1 1 calc R . .
C16O C 0.39360(14) 0.35880(15) 0.34793(17) 0.0726(8) Uani 1 1 d . . .
H16O H 0.4025 0.3385 0.3069 0.087 Uiso 1 1 calc R . .
C21O C 0.41118(14) 0.40066(12) 0.61472(14) 0.0620(7) Uani 1 1 d . . .
N22O N 0.46157(13) 0.40478(12) 0.64654(14) 0.0753(7) Uani 1 1 d . . .
C23O C 0.48252(19) 0.35321(19) 0.67075(19) 0.0917(12) Uani 1 1 d . . .
H23O H 0.5175 0.3532 0.6960 0.110 Uiso 1 1 calc R . .
C24O C 0.4548(3) 0.30143(18) 0.6598(2) 0.1028(14) Uani 1 1 d . . .
H24O H 0.4707 0.2661 0.6752 0.123 Uiso 1 1 calc R . .
C25O C 0.4030(2) 0.30355(17) 0.6255(2) 0.1014(13) Uani 1 1 d . . .
H25O H 0.3828 0.2687 0.6175 0.122 Uiso 1 1 calc R . .
N26O N 0.37997(15) 0.35323(12) 0.60295(17) 0.0855(8) Uani 1 1 d . . .
Cl1S Cl 0.26920(18) 0.7023(2) 0.7826(2) 0.1760(17) Uani 0.50 1 d PDU A 1
Cl2S Cl 0.1982(4) 0.7171(5) 0.6642(7) 0.320(5) Uani 0.50 1 d PDU A 1
Cl3S Cl 0.22895(19) 0.8184(2) 0.7591(5) 0.240(3) Uani 0.50 1 d PDU A 1
C1S C 0.2156(6) 0.7415(6) 0.7455(10) 0.181(7) Uani 0.50 1 d PD A 1
H1S H 0.1808 0.7329 0.7740 0.217 Uiso 0.50 1 calc PR A 1
Cl1T Cl 0.2718(8) 0.7618(5) 0.3526(9) 0.417(8) Uani 0.50 1 d PDU B 2
C1T C 0.269(3) 0.757(2) 0.4393(17) 0.46(2) Uani 0.50 1 d PDU B 2
H1T1 H 0.2497 0.7933 0.4538 0.550 Uiso 0.50 1 calc PR B 2
H1T2 H 0.3098 0.7617 0.4541 0.550 Uiso 0.50 1 calc PR B 2
Cl2T Cl 0.2399(4) 0.7018(5) 0.4967(5) 0.306(5) Uani 0.50 1 d PDU B 2
Cl3T Cl 0.3017(7) 0.8038(6) 0.4746(11) 0.441(8) Uani 0.50 1 d PDU C 3
C2T C 0.2600(11) 0.7534(10) 0.5056(14) 0.271(8) Uani 0.50 1 d PDU C 3
H2T1 H 0.2233 0.7561 0.4798 0.325 Uiso 0.50 1 calc PR C 3
H2T2 H 0.2777 0.7163 0.4923 0.325 Uiso 0.50 1 calc PR C 3
Cl4T Cl 0.2428(7) 0.7476(7) 0.5858(9) 0.421(7) Uani 0.50 1 d PDU C 3
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_1
_geom_angle_site_symmetry_3
O1 C1 N1 119.5(3) . .
O1 C1 C13 121.2(3) . .
N1 C1 C13 119.3(2) . .
C1 N1 C11A 125.2(2) . .
C1 N1 C2 118.0(2) . .
C11A N1 C2 114.7(2) . .
O2 C2 N1 119.0(3) . .
O2 C2 C21 123.8(3) . .
N1 C2 C21 117.2(2) . .
O3 C3 N2 120.5(3) . .
O3 C3 C23 121.4(2) . 2_565
N2 C3 C23 118.0(2) . 2_565
C3 N2 C21A 122.2(2) . .
C3 N2 C4 116.8(2) . .
C21A N2 C4 114.6(2) . .
O4 C4 N2 119.5(2) . .
O4 C4 C11 122.6(3) . .
N2 C4 C11 117.9(2) . .
C12 C11 C16 119.4(2) . .
C12 C11 C4 122.8(2) . .
C16 C11 C4 117.6(2) . .
C13 C12 C11 120.1(2) . .
C13 C12 H12 120.0 . .
C11 C12 H12 120.0 . .
C12 C13 C14 119.4(2) . .
C12 C13 C1 123.2(2) . .
C14 C13 C1 117.1(2) . .
C15 C14 C13 120.8(3) . .
C15 C14 H14 119.6 . .
C13 C14 H14 119.6 . .
C14 C15 C16 120.0(3) . .
C14 C15 H15 120.0 . .
C16 C15 H15 120.0 . .
C15 C16 C11 120.1(3) . .
C15 C16 H16 119.9 . .
C11 C16 H16 119.9 . .
N16A C11A N12A 128.7(3) . .
N16A C11A N1 118.4(2) . .
N12A C11A N1 112.8(2) . .
C13A N12A C11A 115.7(3) . .
N12A C13A C14A 122.1(3) . .
N12A C13A H13A 119.0 . .
C14A C13A H13A 119.0 . .
C13A C14A C15A 116.9(3) . .
C13A C14A H14A 121.5 . .
C15A C14A H14A 121.5 . .
N16A C15A C14A 122.8(3) . .
N16A C15A H15A 118.6 . .
C14A C15A H15A 118.6 . .
C11A N16A C15A 113.8(3) . .
C22 C21 C26 120.0(3) . .
C22 C21 C2 122.4(2) . .
C26 C21 C2 117.4(2) . .
C21 C22 C23 120.0(2) . .
C21 C22 H22 120.0 . .
C23 C22 H22 120.0 . .
C24 C23 C22 119.3(2) . .
C24 C23 C3 117.7(2) . 2_565
C22 C23 C3 122.8(2) . 2_565
C25 C24 C23 120.9(3) . .
C25 C24 H24 119.6 . .
C23 C24 H24 119.6 . .
C26 C25 C24 119.9(2) . .
C26 C25 H25 120.1 . .
C24 C25 H25 120.1 . .
C25 C26 C21 119.9(3) . .
C25 C26 H26 120.0 . .
C21 C26 H26 120.0 . .
N26A C21A N22A 129.0(3) . .
N26A C21A N2 116.7(2) . .
N22A C21A N2 114.3(2) . .
C21A N22A C23A 114.1(3) . .
N22A C23A C24A 122.2(4) . .
N22A C23A H23A 118.9 . .
C24A C23A H23A 118.9 . .
C25A C24A C23A 117.2(3) . .
C25A C24A H24A 121.4 . .
C23A C24A H24A 121.4 . .
N26A C25A C24A 122.7(4) . .
N26A C25A H25A 118.6 . .
C24A C25A H25A 118.6 . .
C21A N26A C25A 114.7(3) . .
O1C C1C N1C 119.1(2) . .
O1C C1C C13C 121.4(2) . .
N1C C1C C13C 119.5(2) . .
C1C N1C C21C 127.5(2) . .
C1C N1C C2C 116.1(2) . .
C21C N1C C2C 113.9(2) . .
O2C C2C C11C 124.5(3) . 4_655
O2C C2C N1C 117.7(3) . .
C11C C2C N1C 117.7(2) 4_655 .
C12C C11C C16C 119.7(2) . .
C12C C11C C2C 123.0(2) . 3_565
C16C C11C C2C 117.3(2) . 3_565
C13C C12C C11C 119.8(2) . .
C13C C12C H12C 120.1 . .
C11C C12C H12C 120.1 . .
C12C C13C C14C 119.8(2) . .
C12C C13C C1C 123.7(2) . .
C14C C13C C1C 116.3(2) . .
C15C C14C C13C 120.0(3) . .
C15C C14C H14C 120.0 . .
C13C C14C H14C 120.0 . .
C16C C15C C14C 120.5(2) . .
C16C C15C H15C 119.8 . .
C14C C15C H15C 119.8 . .
C15C C16C C11C 120.1(2) . .
C15C C16C H16C 120.0 . .
C11C C16C H16C 120.0 . .
N26C C21C N22C 128.8(3) . .
N26C C21C N1C 118.8(2) . .
N22C C21C N1C 112.4(3) . .
C21C N22C C23C 114.8(4) . .
N22C C23C C24C 122.6(5) . .
N22C C23C H23C 118.7 . .
C24C C23C H23C 118.7 . .
C23C C24C C25C 117.4(4) . .
C23C C24C H24C 121.3 . .
C25C C24C H24C 121.3 . .
N26C C25C C24C 122.5(5) . .
N26C C25C H25C 118.7 . .
C24C C25C H25C 118.7 . .
C21C N26C C25C 113.8(4) . .
O1O C1O N1O 119.8(3) . .
O1O C1O C13O 122.6(3) . .
N1O C1O C13O 117.5(2) . .
C1O N1O C21O 119.4(2) . .
C1O N1O C2O 116.8(2) . .
C21O N1O C2O 117.2(2) . .
O2O C2O N1O 120.2(3) . .
O2O C2O C11O 122.9(3) . 3_566
N1O C2O C11O 116.9(2) . 3_566
C16O C11O C12O 119.3(3) . .
C16O C11O C2O 118.3(2) . 4_656
C12O C11O C2O 122.3(2) . 4_656
C13O C12O C11O 120.2(2) . .
C13O C12O H12O 119.9 . .
C11O C12O H12O 119.9 . .
C12O C13O C14O 119.7(3) . .
C12O C13O C1O 121.9(2) . .
C14O C13O C1O 118.3(3) . .
C15O C14O C13O 119.7(3) . .
C15O C14O H14O 120.1 . .
C13O C14O H14O 120.1 . .
C14O C15O C16O 121.3(3) . .
C14O C15O H15O 119.4 . .
C16O C15O H15O 119.4 . .
C15O C16O C11O 119.8(3) . .
C15O C16O H16O 120.1 . .
C11O C16O H16O 120.1 . .
N22O C21O N26O 128.1(3) . .
N22O C21O N1O 115.4(3) . .
N26O C21O N1O 116.6(3) . .
C21O N22O C23O 114.1(3) . .
N22O C23O C24O 122.8(4) . .
N22O C23O H23O 118.6 . .
C24O C23O H23O 118.6 . .
C25O C24O C23O 116.8(4) . .
C25O C24O H24O 121.6 . .
C23O C24O H24O 121.6 . .
N26O C25O C24O 122.5(4) . .
N26O C25O H25O 118.8 . .
C24O C25O H25O 118.8 . .
C21O N26O C25O 115.8(4) . .
Cl1S C1S Cl2S 112.5(9) . .
Cl1S C1S Cl3S 109.8(10) . .
Cl2S C1S Cl3S 119.4(10) . .
Cl1S C1S H1S 104.6 . .
Cl2S C1S H1S 104.6 . .
Cl3S C1S H1S 104.6 . .
Cl1T C1T Cl2T 131(3) . .
Cl1T C1T H1T1 104.4 . .
Cl2T C1T H1T1 104.4 . .
Cl1T C1T H1T2 104.4 . .
Cl2T C1T H1T2 104.4 . .
H1T1 C1T H1T2 105.6 . .
Cl4T C2T Cl3T 124.2(18) . .
Cl4T C2T H2T1 106.3 . .
Cl3T C2T H2T1 106.3 . .
Cl4T C2T H2T2 106.3 . .
Cl3T C2T H2T2 106.3 . .
H2T1 C2T H2T2 106.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.204(3) .
C1 N1 1.383(4) .
C1 C13 1.487(4) .
N1 C11A 1.426(3) .
N1 C2 1.455(4) .
O2 C2 1.196(4) .
C2 C21 1.478(4) .
O3 C3 1.202(3) .
C3 N2 1.397(3) .
C3 C23 1.484(4) 2_565
N2 C21A 1.433(3) .
N2 C4 1.442(4) .
O4 C4 1.202(3) .
C4 C11 1.478(4) .
C11 C12 1.388(4) .
C11 C16 1.400(4) .
C12 C13 1.387(4) .
C12 H12 0.9300 .
C13 C14 1.388(4) .
C14 C15 1.373(4) .
C14 H14 0.9300 .
C15 C16 1.375(4) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C11A N16A 1.309(4) .
C11A N12A 1.325(4) .
N12A C13A 1.314(5) .
C13A C14A 1.353(5) .
C13A H13A 0.9300 .
C14A C15A 1.383(5) .
C14A H14A 0.9300 .
C15A N16A 1.329(4) .
C15A H15A 0.9300 .
C21 C22 1.383(4) .
C21 C26 1.399(4) .
C22 C23 1.392(4) .
C22 H22 0.9300 .
C23 C24 1.388(4) .
C23 C3 1.484(4) 2_565
C24 C25 1.381(4) .
C24 H24 0.9300 .
C25 C26 1.375(4) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C21A N26A 1.307(4) .
C21A N22A 1.313(4) .
N22A C23A 1.357(5) .
C23A C24A 1.360(6) .
C23A H23A 0.9300 .
C24A C25A 1.351(7) .
C24A H24A 0.9300 .
C25A N26A 1.342(5) .
C25A H25A 0.9300 .
O1C C1C 1.219(3) .
C1C N1C 1.383(3) .
C1C C13C 1.494(4) .
N1C C21C 1.414(4) .
N1C C2C 1.467(4) .
O2C C2C 1.197(4) .
C2C C11C 1.464(4) 4_655
C11C C12C 1.390(3) .
C11C C16C 1.399(4) .
C11C C2C 1.464(4) 3_565
C12C C13C 1.388(4) .
C12C H12C 0.9300 .
C13C C14C 1.393(3) .
C14C C15C 1.381(4) .
C14C H14C 0.9300 .
C15C C16C 1.370(4) .
C15C H15C 0.9300 .
C16C H16C 0.9300 .
C21C N26C 1.320(4) .
C21C N22C 1.323(4) .
N22C C23C 1.324(7) .
C23C C24C 1.353(9) .
C23C H23C 0.9300 .
C24C C25C 1.364(8) .
C24C H24C 0.9300 .
C25C N26C 1.341(5) .
C25C H25C 0.9300 .
O1O C1O 1.207(4) .
C1O N1O 1.407(4) .
C1O C13O 1.475(4) .
N1O C21O 1.424(4) .
N1O C2O 1.431(4) .
O2O C2O 1.199(3) .
C2O C11O 1.482(4) 3_566
C11O C16O 1.386(4) .
C11O C12O 1.391(4) .
C11O C2O 1.482(4) 4_656
C12O C13O 1.384(4) .
C12O H12O 0.9300 .
C13O C14O 1.389(4) .
C14O C15O 1.363(5) .
C14O H14O 0.9300 .
C15O C16O 1.374(5) .
C15O H15O 0.9300 .
C16O H16O 0.9300 .
C21O N22O 1.301(4) .
C21O N26O 1.313(4) .
N22O C23O 1.349(5) .
C23O C24O 1.354(7) .
C23O H23O 0.9300 .
C24O C25O 1.349(7) .
C24O H24O 0.9300 .
C25O N26O 1.320(5) .
C25O H25O 0.9300 .
Cl1S C1S 1.669(15) .
Cl2S C1S 1.691(19) .
Cl3S C1S 1.797(16) .
C1S H1S 0.9800 .
Cl1T C1T 1.65(3) .
C1T Cl2T 1.80(3) .
C1T H1T1 0.9700 .
C1T H1T2 0.9700 .
Cl3T C2T 1.60(2) .
C2T Cl4T 1.58(2) .
C2T H2T1 0.9700 .
C2T H2T2 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_site_symmetry_A
_geom_hbond_publ_flag
C13A H13A O4 0.93 2.46 3.121(4) 128 8_455 yes
C15A H15A O1O 0.93 2.54 3.124(4) 121 8_454 yes
C12C H12C N1C 0.93 2.58 2.909(3) 101 3_565 yes
C15C H15C O1 0.93 2.54 3.159(3) 124 4_665 yes
C23C H23C O2O 0.93 2.46 3.310(6) 151 2_664 yes
C12O H12O N1O 0.93 2.62 2.920(3) 100 4_656 yes
C25O H25O O3 0.93 2.58 3.258(4) 130 5_545 yes
C1S H1S O3 0.98 2.41 3.311(15) 153 1_556 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 C11A -154.5(3) . .
C13 C1 N1 C11A 27.9(4) . .
O1 C1 N1 C2 8.3(4) . .
C13 C1 N1 C2 -169.4(2) . .
C1 N1 C2 O2 -115.4(4) . .
C11A N1 C2 O2 49.2(4) . .
C1 N1 C2 C21 66.9(3) . .
C11A N1 C2 C21 -128.5(3) . .
O3 C3 N2 C21A 144.4(3) . .
C23 C3 N2 C21A -38.7(3) 2_565 .
O3 C3 N2 C4 -5.9(4) . .
C23 C3 N2 C4 171.0(2) 2_565 .
C3 N2 C4 O4 122.7(3) . .
C21A N2 C4 O4 -29.8(4) . .
C3 N2 C4 C11 -60.4(3) . .
C21A N2 C4 C11 147.1(2) . .
O4 C4 C11 C12 151.0(3) . .
N2 C4 C11 C12 -25.8(4) . .
O4 C4 C11 C16 -24.4(4) . .
N2 C4 C11 C16 158.8(2) . .
C16 C11 C12 C13 2.6(4) . .
C4 C11 C12 C13 -172.7(2) . .
C11 C12 C13 C14 -2.2(4) . .
C11 C12 C13 C1 172.1(2) . .
O1 C1 C13 C12 -140.0(3) . .
N1 C1 C13 C12 37.6(4) . .
O1 C1 C13 C14 34.4(4) . .
N1 C1 C13 C14 -148.0(3) . .
C12 C13 C14 C15 -0.8(4) . .
C1 C13 C14 C15 -175.4(3) . .
C13 C14 C15 C16 3.3(5) . .
C14 C15 C16 C11 -2.8(5) . .
C12 C11 C16 C15 -0.1(4) . .
C4 C11 C16 C15 175.5(3) . .
C1 N1 C11A N16A 32.3(4) . .
C2 N1 C11A N16A -131.0(3) . .
C1 N1 C11A N12A -150.0(2) . .
C2 N1 C11A N12A 46.7(3) . .
N16A C11A N12A C13A -1.1(4) . .
N1 C11A N12A C13A -178.5(3) . .
C11A N12A C13A C14A -0.7(5) . .
N12A C13A C14A C15A 0.8(5) . .
C13A C14A C15A N16A 0.8(5) . .
N12A C11A N16A C15A 2.6(4) . .
N1 C11A N16A C15A 179.8(2) . .
C14A C15A N16A C11A -2.3(4) . .
O2 C2 C21 C22 -159.7(3) . .
N1 C2 C21 C22 17.9(4) . .
O2 C2 C21 C26 15.1(5) . .
N1 C2 C21 C26 -167.3(2) . .
C26 C21 C22 C23 -1.8(4) . .
C2 C21 C22 C23 172.8(2) . .
C21 C22 C23 C24 1.7(3) . .
C21 C22 C23 C3 -172.4(2) . 2_565
C22 C23 C24 C25 0.5(4) . .
C3 C23 C24 C25 174.8(2) 2_565 .
C23 C24 C25 C26 -2.4(4) . .
C24 C25 C26 C21 2.2(4) . .
C22 C21 C26 C25 -0.1(4) . .
C2 C21 C26 C25 -175.0(3) . .
C3 N2 C21A N26A -38.5(3) . .
C4 N2 C21A N26A 112.4(3) . .
C3 N2 C21A N22A 143.7(3) . .
C4 N2 C21A N22A -65.4(3) . .
N26A C21A N22A C23A -1.6(5) . .
N2 C21A N22A C23A 175.9(3) . .
C21A N22A C23A C24A 0.4(5) . .
N22A C23A C24A C25A 1.5(6) . .
C23A C24A C25A N26A -2.5(6) . .
N22A C21A N26A C25A 0.7(5) . .
N2 C21A N26A C25A -176.8(3) . .
C24A C25A N26A C21A 1.5(6) . .
O1C C1C N1C C21C 157.3(3) . .
C13C C1C N1C C21C -25.4(4) . .
O1C C1C N1C C2C -3.7(4) . .
C13C C1C N1C C2C 173.6(2) . .
C1C N1C C2C O2C 108.7(3) . .
C21C N1C C2C O2C -54.8(4) . .
C1C N1C C2C C11C -74.4(3) . 4_655
C21C N1C C2C C11C 122.0(3) . 4_655
C16C C11C C12C C13C -0.2(4) . .
C2C C11C C12C C13C 177.7(2) 3_565 .
C11C C12C C13C C14C -1.3(3) . .
C11C C12C C13C C1C -175.8(2) . .
O1C C1C C13C C12C 145.5(3) . .
N1C C1C C13C C12C -31.8(3) . .
O1C C1C C13C C14C -29.2(3) . .
N1C C1C C13C C14C 153.6(2) . .
C12C C13C C14C C15C 1.6(4) . .
C1C C13C C14C C15C 176.5(2) . .
C13C C14C C15C C16C -0.6(4) . .
C14C C15C C16C C11C -0.9(4) . .
C12C C11C C16C C15C 1.2(4) . .
C2C C11C C16C C15C -176.7(3) 3_565 .
C1C N1C C21C N26C -33.9(4) . .
C2C N1C C21C N26C 127.4(3) . .
C1C N1C C21C N22C 148.7(3) . .
C2C N1C C21C N22C -50.0(3) . .
N26C C21C N22C C23C 1.4(5) . .
N1C C21C N22C C23C 178.5(3) . .
C21C N22C C23C C24C -0.4(6) . .
N22C C23C C24C C25C 1.1(7) . .
C23C C24C C25C N26C -2.7(6) . .
N22C C21C N26C C25C -2.8(5) . .
N1C C21C N26C C25C -179.8(2) . .
C24C C25C N26C C21C 3.4(5) . .
O1O C1O N1O C21O 136.6(3) . .
C13O C1O N1O C21O -47.3(3) . .
O1O C1O N1O C2O -14.1(4) . .
C13O C1O N1O C2O 162.0(2) . .
C1O N1O C2O O2O 126.2(3) . .
C21O N1O C2O O2O -25.1(4) . .
C1O N1O C2O C11O -56.1(3) . 3_566
C21O N1O C2O C11O 152.5(3) . 3_566
C16O C11O C12O C13O -2.3(4) . .
C2O C11O C12O C13O 173.0(3) 4_656 .
C11O C12O C13O C14O 0.8(4) . .
C11O C12O C13O C1O -174.2(3) . .
O1O C1O C13O C12O 142.9(3) . .
N1O C1O C13O C12O -33.1(4) . .
O1O C1O C13O C14O -32.2(5) . .
N1O C1O C13O C14O 151.8(3) . .
C12O C13O C14O C15O 1.6(5) . .
C1O C13O C14O C15O 176.8(3) . .
C13O C14O C15O C16O -2.6(6) . .
C14O C15O C16O C11O 1.1(6) . .
C12O C11O C16O C15O 1.4(5) . .
C2O C11O C16O C15O -174.1(3) 4_656 .
C1O N1O C21O N22O 153.8(2) . .
C2O N1O C21O N22O -55.6(3) . .
C1O N1O C21O N26O -25.8(4) . .
C2O N1O C21O N26O 124.8(3) . .
N26O C21O N22O C23O -1.2(4) . .
N1O C21O N22O C23O 179.2(3) . .
C21O N22O C23O C24O 3.0(5) . .
N22O C23O C24O C25O -2.7(6) . .
C23O C24O C25O N26O 0.4(6) . .
N22O C21O N26O C25O -0.9(5) . .
N1O C21O N26O C25O 178.7(3) . .
C24O C25O N26O C21O 1.3(6) . .
