#------------------------------------------------------------------------------
#$Date: 2019-11-08 02:43:07 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224838 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/82/7058278.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_7058278
loop_
_publ_author_name
'Konarev, Dmitri V.'
'Zorina, Leokadiya V.'
'Batov, Mikhail S.'
'Khasanov, Salavat S.'
'Otsuka, Akihiro'
'Yamochi, Hideki'
'Kitagawa, Hiroshi'
'Lyubovskaya, Rimma N.'
_publ_section_title
;
 Optical and magnetic properties of trans-indigo˙− radical
 anions. Magnetic coupling between trans-indigo˙− (S = 1/2)
 mediated by intermolecular hydrogen N--H⋯OC bonds
;
_journal_issue                   19
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7350
_journal_paper_doi               10.1039/C9NJ00802K
_journal_volume                  43
_journal_year                    2019
_chemical_compound_source        no
_chemical_formula_moiety
'6(C18 H36 K N2 O6), 7(C16 H10 N2 O2), 5.5(C6 H4 Cl2)'
_chemical_formula_sum            'C253 H308 Cl11 K6 N26 O50'
_chemical_formula_weight         5137.79
_chemical_melting_point          ?
_chemical_name_common            no
_chemical_name_systematic
'salt of trans-indigo with cryptand[2.2.2](K+) cations, o-dichlorobenzene solvate'
_chemical_properties_physical    Air-sensitive,Oxygen-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-02-13 deposited with the CCDC.    2019-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                97.646(2)
_cell_angle_beta                 98.970(2)
_cell_angle_gamma                106.968(3)
_cell_formula_units_Z            1
_cell_length_a                   15.2735(5)
_cell_length_b                   17.5699(5)
_cell_length_c                   25.9540(6)
_cell_measurement_reflns_used    12659
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.1140
_cell_measurement_theta_min      1.5940
_cell_volume                     6461.6(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'DIAMOND 3.1 (Crystal Impact GbR 2005)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2283
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.2125
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.886
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            49133
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_theta_full        27.000
_diffrn_reflns_theta_max         29.444
_diffrn_reflns_theta_min         1.559
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.294
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_description       prism
_exptl_crystal_F_000             2709
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: o-dichlorobenzene/n-hexane'
_exptl_crystal_size_max          0.425
_exptl_crystal_size_mid          0.234
_exptl_crystal_size_min          0.135
_refine_diff_density_max         2.755
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2132
_refine_ls_number_reflns         49133
_refine_ls_number_restraints     3176
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.2076
_refine_ls_R_factor_gt           0.0742
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0542P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1595
_refine_ls_wR_factor_ref         0.1746
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15231
_reflns_number_total             31762
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nj00802k2.cif
_cod_data_source_block           7indigo6cryptK5C6H4Cl2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

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

 Adding full bibliography for 7058278.cif.
;
_cod_database_code               7058278
_shelx_shelxl_version_number     2016/6
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.936
_oxdiff_exptl_absorpt_empirical_full_max 1.086
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_twin_integration_method  simultaneous
_twin_special_details
;
Component 2 rotated by -180° around [1 -1 1] (reciprocal)
;
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
K1 K 0.87548(6) 0.80837(5) 0.02330(3) 0.0347(2) Uani 1 1 d . . . . .
N1 N 0.8964(2) 0.90621(19) 0.12776(13) 0.0425(9) Uani 1 1 d . . . . .
C2 C 0.8725(3) 0.7769(2) 0.16106(16) 0.0491(12) Uani 1 1 d . . . . .
H2A H 0.941183 0.788700 0.169993 0.059 Uiso 1 1 calc R U . . .
H2B H 0.844818 0.747292 0.187559 0.059 Uiso 1 1 calc R U . . .
C13 C 0.8562(3) 0.9715(2) 0.12166(17) 0.0502(12) Uani 1 1 d . . . . .
H13A H 0.897090 1.011958 0.105290 0.060 Uiso 1 1 calc R U . . .
H13B H 0.854768 0.998940 0.157262 0.060 Uiso 1 1 calc R U . . .
N2 N 0.8513(2) 0.71070(18) -0.08340(12) 0.0341(8) Uani 1 1 d . . . . .
O1 O 0.83559(19) 0.72831(15) 0.10898(10) 0.0382(7) Uani 1 1 d . . . . .
O2 O 0.85889(18) 0.64494(15) 0.01414(10) 0.0385(7) Uani 1 1 d . . . . .
O3 O 1.0417(2) 0.92928(16) 0.06589(12) 0.0488(8) Uani 1 1 d . . . . .
O4 O 1.00913(19) 0.86414(15) -0.04357(11) 0.0413(7) Uani 1 1 d . . . . .
O5 O 0.75926(19) 0.90523(15) 0.03623(10) 0.0414(7) Uani 1 1 d . . . . .
O6 O 0.71252(17) 0.78419(15) -0.05497(10) 0.0343(7) Uani 1 1 d . . . . .
C1 C 0.8498(3) 0.8545(2) 0.16236(17) 0.0494(12) Uani 1 1 d . . . . .
H1A H 0.781264 0.841547 0.151199 0.059 Uiso 1 1 calc R U . . .
H1B H 0.868627 0.885139 0.199343 0.059 Uiso 1 1 calc R U . . .
C3 C 0.8598(3) 0.6558(2) 0.10623(15) 0.0397(11) Uani 1 1 d . . . . .
H3A H 0.836279 0.625951 0.133647 0.048 Uiso 1 1 calc R U . . .
H3B H 0.928711 0.669153 0.113015 0.048 Uiso 1 1 calc R U . . .
C4 C 0.8176(3) 0.6041(2) 0.05216(16) 0.0411(11) Uani 1 1 d . . . . .
H4A H 0.828913 0.551278 0.050887 0.049 Uiso 1 1 calc R U . . .
H4B H 0.749167 0.593939 0.044266 0.049 Uiso 1 1 calc R U . . .
C5 C 0.8356(3) 0.5937(2) -0.03637(16) 0.0409(11) Uani 1 1 d . . . . .
H5A H 0.766836 0.573052 -0.048810 0.049 Uiso 1 1 calc R U . . .
H5B H 0.858345 0.546761 -0.033771 0.049 Uiso 1 1 calc R U . . .
C6 C 0.8797(3) 0.6404(2) -0.07506(15) 0.0414(11) Uani 1 1 d . . . . .
H6A H 0.948453 0.658684 -0.062532 0.050 Uiso 1 1 calc R U . . .
H6B H 0.864853 0.603251 -0.109713 0.050 Uiso 1 1 calc R U . . .
C7 C 0.9978(3) 0.9399(3) 0.14965(18) 0.0585(14) Uani 1 1 d . . . . .
H7A H 1.021283 0.894986 0.157729 0.070 Uiso 1 1 calc R U . . .
H7B H 1.008092 0.977569 0.183585 0.070 Uiso 1 1 calc R U . . .
C8 C 1.0546(3) 0.9840(2) 0.11418(19) 0.0536(13) Uani 1 1 d . . . . .
H8A H 1.034114 1.030684 0.106772 0.064 Uiso 1 1 calc R U . . .
H8B H 1.121528 1.004667 0.131772 0.064 Uiso 1 1 calc R U . . .
C9 C 1.1031(3) 0.9633(2) 0.03270(19) 0.0494(13) Uani 1 1 d . . . . .
H9A H 1.167572 0.988331 0.053904 0.059 Uiso 1 1 calc R U . . .
H9B H 1.083161 1.005999 0.017728 0.059 Uiso 1 1 calc R U . . .
C10 C 1.1010(3) 0.8990(3) -0.01074(18) 0.0513(13) Uani 1 1 d . . . . .
H10A H 1.146020 0.921962 -0.032660 0.062 Uiso 1 1 calc R U . . .
H10B H 1.120334 0.856173 0.004454 0.062 Uiso 1 1 calc R U . . .
C11 C 1.0091(3) 0.8037(3) -0.08567(18) 0.0516(12) Uani 1 1 d . . . . .
H11A H 1.038499 0.765643 -0.071186 0.062 Uiso 1 1 calc R U . . .
H11B H 1.046206 0.829369 -0.110448 0.062 Uiso 1 1 calc R U . . .
C12 C 0.9099(3) 0.7576(2) -0.11530(16) 0.0402(11) Uani 1 1 d . . . . .
H12A H 0.880343 0.796705 -0.128092 0.048 Uiso 1 1 calc R U . . .
H12B H 0.912139 0.720309 -0.146832 0.048 Uiso 1 1 calc R U . . .
C14 C 0.7577(3) 0.9420(2) 0.08778(16) 0.0461(12) Uani 1 1 d . . . . .
H14A H 0.715641 0.902454 0.104152 0.055 Uiso 1 1 calc R U . . .
H14B H 0.733603 0.988325 0.085675 0.055 Uiso 1 1 calc R U . . .
C15 C 0.6666(3) 0.8724(2) 0.00488(16) 0.0400(11) Uani 1 1 d . . . . .
H15A H 0.634391 0.913691 0.007586 0.048 Uiso 1 1 calc R U . . .
H15B H 0.630967 0.825274 0.018483 0.048 Uiso 1 1 calc R U . . .
C16 C 0.6693(3) 0.8469(2) -0.05076(16) 0.0419(11) Uani 1 1 d . . . . .
H16A H 0.604905 0.826343 -0.072459 0.050 Uiso 1 1 calc R U . . .
H16B H 0.705288 0.893828 -0.064382 0.050 Uiso 1 1 calc R U . . .
C17 C 0.7101(3) 0.7533(2) -0.10804(15) 0.0401(11) Uani 1 1 d . . . . .
H17A H 0.745660 0.796929 -0.124472 0.048 Uiso 1 1 calc R U . . .
H17B H 0.644592 0.732678 -0.128188 0.048 Uiso 1 1 calc R U . . .
C18 C 0.7523(3) 0.6858(2) -0.11013(16) 0.0409(11) Uani 1 1 d . . . . .
H18A H 0.715834 0.642884 -0.093576 0.049 Uiso 1 1 calc R U . . .
H18B H 0.746386 0.662134 -0.147808 0.049 Uiso 1 1 calc R U . . .
K2 K 0.46846(7) 0.78316(5) 0.22279(4) 0.0483(3) Uani 1 1 d . . . . .
N21 N 0.6003(3) 0.9526(2) 0.2519(2) 0.0716(13) Uani 1 1 d . . . . .
N22 N 0.3364(3) 0.61256(19) 0.19302(14) 0.0461(9) Uani 1 1 d . . . . .
O21 O 0.4231(3) 0.8987(2) 0.28727(15) 0.0762(11) Uani 1 1 d . . . . .
O22 O 0.3126(2) 0.73404(19) 0.27692(12) 0.0565(9) Uani 1 1 d . . . . .
O23 O 0.6500(2) 0.8141(2) 0.28331(13) 0.0672(10) Uani 1 1 d . . . . .
O24 O 0.5345(2) 0.65500(18) 0.23929(12) 0.0605(9) Uani 1 1 d . . . . .
O25 O 0.5391(2) 0.86392(19) 0.14168(13) 0.0606(9) Uani 1 1 d . . . . .
O26 O 0.3886(2) 0.71689(19) 0.11638(11) 0.0527(8) Uani 1 1 d . . . . .
C21 C 0.5458(4) 1.0054(3) 0.2689(3) 0.0871(19) Uani 1 1 d . . . . .
H21A H 0.589932 1.059771 0.285776 0.105 Uiso 1 1 calc R U . . .
H21B H 0.505523 1.011435 0.236997 0.105 Uiso 1 1 calc R U . . .
C22 C 0.4862(4) 0.9753(3) 0.3065(2) 0.0864(18) Uani 1 1 d . . . . .
H22A H 0.526844 0.974605 0.340042 0.104 Uiso 1 1 calc R U . . .
H22B H 0.451501 1.013361 0.314830 0.104 Uiso 1 1 calc R U . . .
C23 C 0.3599(4) 0.8701(3) 0.3205(2) 0.0773(17) Uani 1 1 d . . . . .
H23A H 0.337190 0.914143 0.334917 0.093 Uiso 1 1 calc R U . . .
H23B H 0.392364 0.852958 0.350708 0.093 Uiso 1 1 calc R U . . .
C24 C 0.2808(4) 0.8017(3) 0.2901(2) 0.0770(17) Uani 1 1 d . . . . .
H24A H 0.231945 0.787427 0.311356 0.092 Uiso 1 1 calc R U . . .
H24B H 0.253371 0.816416 0.257238 0.092 Uiso 1 1 calc R U . . .
C25 C 0.2383(3) 0.6685(3) 0.2442(2) 0.0665(15) Uani 1 1 d . . . . .
H25A H 0.213992 0.685485 0.211566 0.080 Uiso 1 1 calc R U . . .
H25B H 0.186713 0.651774 0.263364 0.080 Uiso 1 1 calc R U . . .
C26 C 0.2740(3) 0.5976(3) 0.22969(19) 0.0583(13) Uani 1 1 d . . . . .
H26A H 0.307128 0.586890 0.262463 0.070 Uiso 1 1 calc R U . . .
H26B H 0.219915 0.548602 0.213568 0.070 Uiso 1 1 calc R U . . .
C27 C 0.6755(4) 0.9564(3) 0.2953(2) 0.0843(18) Uani 1 1 d . . . . .
H27A H 0.650866 0.953862 0.328362 0.101 Uiso 1 1 calc R U . . .
H27B H 0.725251 1.009209 0.300545 0.101 Uiso 1 1 calc R U . . .
C28 C 0.7175(4) 0.8899(3) 0.2863(2) 0.0742(16) Uani 1 1 d . . . . .
H28A H 0.740890 0.890826 0.252771 0.089 Uiso 1 1 calc R U . . .
H28B H 0.771105 0.898440 0.315719 0.089 Uiso 1 1 calc R U . . .
C29 C 0.6862(4) 0.7490(3) 0.2684(2) 0.090(2) Uani 1 1 d . . . . .
H29A H 0.748588 0.759248 0.290848 0.108 Uiso 1 1 calc R U . . .
H29B H 0.692663 0.745317 0.230823 0.108 Uiso 1 1 calc R U . . .
C30 C 0.6200(4) 0.6720(3) 0.2755(2) 0.092(2) Uani 1 1 d . . . . .
H30A H 0.646350 0.627210 0.269006 0.111 Uiso 1 1 calc R U . . .
H30B H 0.609559 0.677243 0.312364 0.111 Uiso 1 1 calc R U . . .
C31 C 0.4692(4) 0.5785(3) 0.24137(19) 0.0608(14) Uani 1 1 d . . . . .
H31A H 0.445129 0.582381 0.274564 0.073 Uiso 1 1 calc R U . . .
H31B H 0.500400 0.536316 0.240743 0.073 Uiso 1 1 calc R U . . .
C32 C 0.3895(3) 0.5563(2) 0.19365(18) 0.0552(13) Uani 1 1 d . . . . .
H32A H 0.415148 0.553898 0.160944 0.066 Uiso 1 1 calc R U . . .
H32B H 0.346643 0.501536 0.193154 0.066 Uiso 1 1 calc R U . . .
C33 C 0.6398(4) 0.9778(3) 0.2063(3) 0.0839(19) Uani 1 1 d . . . . .
H33A H 0.691267 0.955273 0.202495 0.101 Uiso 1 1 calc R U . . .
H33B H 0.666320 1.037651 0.212971 0.101 Uiso 1 1 calc R U . . .
C34 C 0.5672(4) 0.9496(3) 0.1554(3) 0.0808(19) Uani 1 1 d . . . . .
H34A H 0.512480 0.967149 0.160029 0.097 Uiso 1 1 calc R U . . .
H34B H 0.593518 0.973907 0.126618 0.097 Uiso 1 1 calc R U . . .
C35 C 0.4735(4) 0.8362(4) 0.0919(2) 0.083(2) Uani 1 1 d . . . . .
H35A H 0.503715 0.857577 0.063372 0.100 Uiso 1 1 calc R U . . .
H35B H 0.419650 0.856211 0.093762 0.100 Uiso 1 1 calc R U . . .
C36 C 0.4409(4) 0.7467(4) 0.07975(19) 0.0698(16) Uani 1 1 d . . . . .
H36A H 0.401961 0.727317 0.043422 0.084 Uiso 1 1 calc R U . . .
H36B H 0.495276 0.726717 0.081304 0.084 Uiso 1 1 calc R U . . .
C37 C 0.3404(4) 0.6342(3) 0.10011(18) 0.0636(14) Uani 1 1 d . . . . .
H37A H 0.385620 0.604155 0.096938 0.076 Uiso 1 1 calc R U . . .
H37B H 0.299304 0.624383 0.064783 0.076 Uiso 1 1 calc R U . . .
C38 C 0.2821(3) 0.6038(3) 0.13978(18) 0.0584(14) Uani 1 1 d . . . . .
H38A H 0.236699 0.633780 0.142116 0.070 Uiso 1 1 calc R U . . .
H38B H 0.246108 0.545860 0.126398 0.070 Uiso 1 1 calc R U . . .
K3A K 0.2276(6) 0.6480(5) 0.5084(3) 0.088(3) Uani 0.5 1 d D U P A 1
N41A N 0.2228(10) 0.5569(8) 0.4014(5) 0.106(3) Uani 0.5 1 d D U P A 1
C42A C 0.3976(11) 0.6262(10) 0.4274(6) 0.115(4) Uani 0.5 1 d D U P A 1
H42A H 0.412491 0.579307 0.439266 0.137 Uiso 0.5 1 calc R U P A 1
H42B H 0.449588 0.654616 0.411380 0.137 Uiso 0.5 1 calc R U P A 1
C53A C 0.2183(10) 0.4750(9) 0.4063(6) 0.105(3) Uani 0.5 1 d D U P A 1
H53A H 0.277211 0.475280 0.428627 0.126 Uiso 0.5 1 calc R U P A 1
H53B H 0.210752 0.442392 0.370754 0.126 Uiso 0.5 1 calc R U P A 1
N42A N 0.2200(9) 0.7266(8) 0.6190(4) 0.105(3) Uani 0.5 1 d D U P A 1
O41A O 0.3961(8) 0.6750(9) 0.4691(5) 0.117(4) Uani 0.5 1 d D U P A 1
O42A O 0.3963(8) 0.7500(7) 0.5755(4) 0.107(3) Uani 0.5 1 d D U P A 1
O43A O 0.1173(12) 0.6688(9) 0.4157(5) 0.102(3) Uani 0.5 1 d D U P A 1
O44A O 0.1370(12) 0.7657(9) 0.5164(5) 0.105(3) Uani 0.5 1 d D U P A 1
O45A O 0.1532(9) 0.4748(6) 0.4842(5) 0.096(3) Uani 0.5 1 d D U P A 1
O46A O 0.1428(9) 0.5508(7) 0.5809(5) 0.107(3) Uani 0.5 1 d D U P A 1
C41A C 0.3150(11) 0.5959(12) 0.3870(6) 0.103(3) Uani 0.5 1 d D U P A 1
H41A H 0.325005 0.555745 0.359867 0.123 Uiso 0.5 1 calc R U P A 1
H41B H 0.308679 0.641477 0.369623 0.123 Uiso 0.5 1 calc R U P A 1
C43A C 0.4695(10) 0.6809(9) 0.5209(5) 0.114(4) Uani 0.5 1 d D U P A 1
H43A H 0.447997 0.636485 0.540361 0.137 Uiso 0.5 1 calc R U P A 1
H43B H 0.532327 0.684515 0.513831 0.137 Uiso 0.5 1 calc R U P A 1
C44A C 0.4642(12) 0.7616(10) 0.5478(6) 0.118(4) Uani 0.5 1 d D U P A 1
H44A H 0.524856 0.792558 0.571921 0.141 Uiso 0.5 1 calc R U P A 1
H44B H 0.452254 0.793773 0.520562 0.141 Uiso 0.5 1 calc R U P A 1
C45A C 0.3903(11) 0.8061(9) 0.6152(6) 0.125(4) Uani 0.5 1 d D U P A 1
H45A H 0.374530 0.850094 0.599629 0.151 Uiso 0.5 1 calc R U P A 1
H45B H 0.452109 0.830106 0.639578 0.151 Uiso 0.5 1 calc R U P A 1
C46A C 0.3195(10) 0.7717(10) 0.6458(6) 0.117(3) Uani 0.5 1 d D U P A 1
H46A H 0.318458 0.817068 0.672550 0.140 Uiso 0.5 1 calc R U P A 1
H46B H 0.342708 0.734762 0.665640 0.140 Uiso 0.5 1 calc R U P A 1
C47A C 0.1410(15) 0.5552(11) 0.3692(8) 0.114(3) Uani 0.5 1 d D U P A 1
H47A H 0.086003 0.527828 0.383375 0.137 Uiso 0.5 1 calc R U P A 1
H47B H 0.134751 0.526431 0.332691 0.137 Uiso 0.5 1 calc R U P A 1
C48A C 0.1496(17) 0.6456(12) 0.3697(6) 0.097(3) Uani 0.5 1 d D U P A 1
H48A H 0.215328 0.678604 0.372045 0.116 Uiso 0.5 1 calc R U P A 1
H48B H 0.110377 0.651672 0.337388 0.116 Uiso 0.5 1 calc R U P A 1
C49A C 0.1198(15) 0.7477(11) 0.4207(6) 0.107(3) Uani 0.5 1 d D U P A 1
H49A H 0.084855 0.755551 0.387466 0.128 Uiso 0.5 1 calc R U P A 1
H49B H 0.185469 0.783024 0.426298 0.128 Uiso 0.5 1 calc R U P A 1
C50A C 0.0797(15) 0.7707(11) 0.4644(5) 0.092(3) Uani 0.5 1 d D U P A 1
H50A H 0.014699 0.734287 0.459656 0.110 Uiso 0.5 1 calc R U P A 1
H50B H 0.077965 0.826757 0.465352 0.110 Uiso 0.5 1 calc R U P A 1
C51A C 0.1076(13) 0.7846(12) 0.5627(6) 0.105(3) Uani 0.5 1 d D U P A 1
H51A H 0.049775 0.740762 0.563021 0.126 Uiso 0.5 1 calc R U P A 1
H51B H 0.090981 0.834862 0.561831 0.126 Uiso 0.5 1 calc R U P A 1
C52A C 0.1774(10) 0.7968(8) 0.6154(6) 0.109(3) Uani 0.5 1 d D U P A 1
H52A H 0.145012 0.801780 0.645227 0.131 Uiso 0.5 1 calc R U P A 1
H52B H 0.228835 0.848211 0.619435 0.131 Uiso 0.5 1 calc R U P A 1
C54A C 0.1400(12) 0.4391(10) 0.4301(6) 0.097(4) Uani 0.5 1 d D U P A 1
H54A H 0.082562 0.445100 0.409972 0.117 Uiso 0.5 1 calc R U P A 1
H54B H 0.130774 0.380411 0.427378 0.117 Uiso 0.5 1 calc R U P A 1
C55A C 0.0975(14) 0.4332(10) 0.5122(6) 0.100(4) Uani 0.5 1 d D U P A 1
H55A H 0.105477 0.379124 0.510906 0.120 Uiso 0.5 1 calc R U P A 1
H55B H 0.031696 0.425122 0.495688 0.120 Uiso 0.5 1 calc R U P A 1
C56A C 0.115(2) 0.4710(9) 0.5652(6) 0.098(3) Uani 0.5 1 d D U P A 1
H56A H 0.056256 0.449512 0.578034 0.118 Uiso 0.5 1 calc R U P A 1
H56B H 0.161981 0.451425 0.584892 0.118 Uiso 0.5 1 calc R U P A 1
C57A C 0.1560(19) 0.5789(9) 0.6337(6) 0.106(4) Uani 0.5 1 d D U P A 1
H57A H 0.197668 0.553512 0.653054 0.127 Uiso 0.5 1 calc R U P A 1
H57B H 0.094987 0.561235 0.644596 0.127 Uiso 0.5 1 calc R U P A 1
C58A C 0.1958(13) 0.6660(9) 0.6499(6) 0.137(3) Uani 0.5 1 d D U P A 1
H58A H 0.152314 0.681963 0.670398 0.164 Uiso 0.5 1 calc R U P A 1
H58B H 0.253860 0.674679 0.676215 0.164 Uiso 0.5 1 calc R U P A 1
K3B K 0.2166(5) 0.6461(5) 0.5132(3) 0.0631(18) Uani 0.5 1 d D U P B 2
N41B N 0.2040(10) 0.5573(9) 0.4049(5) 0.109(3) Uani 0.5 1 d D U P B 2
C42B C 0.3807(10) 0.5928(9) 0.4415(5) 0.100(3) Uani 0.5 1 d D U P B 2
H42C H 0.373014 0.543815 0.457486 0.120 Uiso 0.5 1 calc R U P B 2
H42D H 0.441294 0.605427 0.429857 0.120 Uiso 0.5 1 calc R U P B 2
C53B C 0.1701(12) 0.4709(10) 0.4051(7) 0.122(4) Uani 0.5 1 d D U P B 2
H53C H 0.144719 0.443313 0.367565 0.147 Uiso 0.5 1 calc R U P B 2
H53D H 0.225610 0.454759 0.417267 0.147 Uiso 0.5 1 calc R U P B 2
N42B N 0.2128(10) 0.7291(8) 0.6252(4) 0.113(3) Uani 0.5 1 d D U P B 2
O41B O 0.3837(7) 0.6536(9) 0.4780(5) 0.108(3) Uani 0.5 1 d D U P B 2
O42B O 0.3877(8) 0.7223(8) 0.5849(4) 0.119(3) Uani 0.5 1 d D U P B 2
O43B O 0.1247(12) 0.6871(9) 0.4245(5) 0.101(3) Uani 0.5 1 d D U P B 2
O44B O 0.1499(13) 0.7798(9) 0.5261(5) 0.113(3) Uani 0.5 1 d D U P B 2
O45B O 0.1205(9) 0.4775(7) 0.4857(6) 0.107(3) Uani 0.5 1 d D U P B 2
O46B O 0.1095(8) 0.5557(7) 0.5844(4) 0.087(3) Uani 0.5 1 d D U P B 2
C41B C 0.3045(11) 0.5747(12) 0.3942(6) 0.106(3) Uani 0.5 1 d D U P B 2
H41C H 0.306240 0.527068 0.369781 0.127 Uiso 0.5 1 calc R U P B 2
H41D H 0.317571 0.621183 0.375625 0.127 Uiso 0.5 1 calc R U P B 2
C43B C 0.4771(10) 0.7206(9) 0.5098(5) 0.115(4) Uani 0.5 1 d D U P B 2
H43C H 0.530250 0.699041 0.510765 0.138 Uiso 0.5 1 calc R U P B 2
H43D H 0.490382 0.768442 0.492451 0.138 Uiso 0.5 1 calc R U P B 2
C44B C 0.4645(11) 0.7434(12) 0.5635(6) 0.120(4) Uani 0.5 1 d D U P B 2
H44C H 0.512173 0.728180 0.586559 0.144 Uiso 0.5 1 calc R U P B 2
H44D H 0.485728 0.803431 0.570491 0.144 Uiso 0.5 1 calc R U P B 2
C45B C 0.3900(10) 0.7697(9) 0.6322(5) 0.104(4) Uani 0.5 1 d D U P B 2
H45C H 0.395231 0.825337 0.626596 0.124 Uiso 0.5 1 calc R U P B 2
H45D H 0.445853 0.772570 0.658485 0.124 Uiso 0.5 1 calc R U P B 2
C46B C 0.3061(10) 0.7371(10) 0.6530(6) 0.116(3) Uani 0.5 1 d D U P B 2
H46C H 0.315841 0.770891 0.688417 0.139 Uiso 0.5 1 calc R U P B 2
H46D H 0.304888 0.682385 0.659115 0.139 Uiso 0.5 1 calc R U P B 2
C47B C 0.1428(15) 0.5743(10) 0.3656(7) 0.106(3) Uani 0.5 1 d D U P B 2
H47C H 0.079844 0.534625 0.361903 0.127 Uiso 0.5 1 calc R U P B 2
H47D H 0.162870 0.564880 0.331555 0.127 Uiso 0.5 1 calc R U P B 2
C48B C 0.1336(18) 0.6587(12) 0.3738(7) 0.104(3) Uani 0.5 1 d D U P B 2
H48C H 0.189411 0.696869 0.365674 0.125 Uiso 0.5 1 calc R U P B 2
H48D H 0.078299 0.658398 0.348055 0.125 Uiso 0.5 1 calc R U P B 2
C49B C 0.1218(15) 0.7623(10) 0.4333(5) 0.101(3) Uani 0.5 1 d D U P B 2
H49C H 0.081041 0.769323 0.401855 0.122 Uiso 0.5 1 calc R U P B 2
H49D H 0.185548 0.799522 0.435470 0.122 Uiso 0.5 1 calc R U P B 2
C50B C 0.0885(15) 0.7890(11) 0.4811(6) 0.095(3) Uani 0.5 1 d D U P B 2
H50C H 0.090737 0.846235 0.483737 0.114 Uiso 0.5 1 calc R U P B 2
H50D H 0.023333 0.755203 0.479398 0.114 Uiso 0.5 1 calc R U P B 2
C51B C 0.1288(12) 0.8026(12) 0.5761(6) 0.110(3) Uani 0.5 1 d D U P B 2
H51C H 0.078091 0.758846 0.584097 0.132 Uiso 0.5 1 calc R U P B 2
H51D H 0.111182 0.852739 0.577907 0.132 Uiso 0.5 1 calc R U P B 2
C52B C 0.2228(11) 0.8165(8) 0.6132(6) 0.125(3) Uani 0.5 1 d D U P B 2
H52C H 0.231461 0.855963 0.646038 0.150 Uiso 0.5 1 calc R U P B 2
H52D H 0.275736 0.835793 0.595357 0.150 Uiso 0.5 1 calc R U P B 2
C54B C 0.1020(11) 0.4368(10) 0.4345(6) 0.105(4) Uani 0.5 1 d D U P B 2
H54C H 0.039991 0.436794 0.416246 0.126 Uiso 0.5 1 calc R U P B 2
H54D H 0.098635 0.379745 0.434807 0.126 Uiso 0.5 1 calc R U P B 2
C55B C 0.0733(13) 0.4415(10) 0.5219(6) 0.097(4) Uani 0.5 1 d D U P B 2
H55C H 0.069958 0.383752 0.516639 0.117 Uiso 0.5 1 calc R U P B 2
H55D H 0.008402 0.443182 0.514193 0.117 Uiso 0.5 1 calc R U P B 2
C56B C 0.113(2) 0.4770(9) 0.5754(6) 0.097(3) Uani 0.5 1 d D U P B 2
H56C H 0.078133 0.445055 0.598673 0.116 Uiso 0.5 1 calc R U P B 2
H56D H 0.178812 0.477629 0.583672 0.116 Uiso 0.5 1 calc R U P B 2
C57B C 0.144(2) 0.5942(8) 0.6369(6) 0.108(4) Uani 0.5 1 d D U P B 2
H57C H 0.209935 0.596710 0.647484 0.130 Uiso 0.5 1 calc R U P B 2
H57D H 0.107464 0.563023 0.659892 0.130 Uiso 0.5 1 calc R U P B 2
C58B C 0.1372(9) 0.6800(7) 0.6441(5) 0.090(3) Uani 0.5 1 d D U P B 2
H58C H 0.076749 0.679946 0.623749 0.108 Uiso 0.5 1 calc R U P B 2
H58D H 0.141749 0.701058 0.682097 0.108 Uiso 0.5 1 calc R U P B 2
N61 N 0.4900(2) 1.05157(17) 0.06552(11) 0.0262(7) Uani 1 1 d . . . . .
H61 H 0.431234 1.032753 0.068433 0.031 Uiso 1 1 calc R U . . .
O61 O 0.67955(18) 1.07104(14) 0.00035(10) 0.0339(7) Uani 1 1 d . . . . .
C61 C 0.5268(3) 1.0290(2) 0.02195(13) 0.0247(9) Uani 1 1 d . . . . .
C62 C 0.6249(3) 1.0753(2) 0.03187(15) 0.0272(9) Uani 1 1 d . . . . .
C63 C 0.6446(3) 1.1235(2) 0.08452(14) 0.0250(9) Uani 1 1 d . . . . .
C64 C 0.7261(3) 1.1762(2) 0.11805(16) 0.0357(10) Uani 1 1 d . . . . .
H64 H 0.783907 1.187102 0.106631 0.043 Uiso 1 1 calc R U . . .
C65 C 0.7228(3) 1.2130(2) 0.16825(16) 0.0405(11) Uani 1 1 d . . . . .
H65 H 0.778285 1.248698 0.191380 0.049 Uiso 1 1 calc R U . . .
C66 C 0.6383(3) 1.1973(2) 0.18415(16) 0.0408(11) Uani 1 1 d . . . . .
H66 H 0.636796 1.223560 0.218293 0.049 Uiso 1 1 calc R U . . .
C67 C 0.5556(3) 1.1449(2) 0.15253(15) 0.0329(10) Uani 1 1 d . . . . .
H67 H 0.498057 1.134788 0.164203 0.040 Uiso 1 1 calc R U . . .
C68 C 0.5608(3) 1.1079(2) 0.10291(15) 0.0265(9) Uani 1 1 d . . . . .
N71 N 0.2004(2) 0.91279(18) 0.20717(12) 0.0328(8) Uani 1 1 d . . . . .
H71 H 0.155732 0.873395 0.214162 0.039 Uiso 1 1 calc R U . . .
N72 N 0.2432(2) 0.83745(17) 0.07555(11) 0.0263(7) Uani 1 1 d . . . . .
H72 H 0.285886 0.877112 0.067343 0.032 Uiso 1 1 calc R U . . .
O71 O 0.35181(19) 1.00852(15) 0.12900(11) 0.0401(7) Uani 1 1 d . . . . .
O72 O 0.09604(19) 0.74662(15) 0.15776(10) 0.0422(7) Uani 1 1 d . . . . .
C71 C 0.2354(3) 0.9101(2) 0.16142(15) 0.0296(10) Uani 1 1 d . . . . .
C72 C 0.3056(3) 0.9872(2) 0.16350(16) 0.0354(10) Uani 1 1 d . . . . .
C73 C 0.3102(3) 1.0348(2) 0.21554(15) 0.0328(10) Uani 1 1 d . . . . .
C74 C 0.3649(3) 1.1121(2) 0.24301(17) 0.0451(11) Uani 1 1 d . . . . .
H74 H 0.407595 1.146538 0.226466 0.054 Uiso 1 1 calc R U . . .
C75 C 0.3573(3) 1.1388(3) 0.29381(18) 0.0486(12) Uani 1 1 d . . . . .
H75 H 0.396273 1.190732 0.312799 0.058 Uiso 1 1 calc R U . . .
C76 C 0.2932(3) 1.0900(3) 0.31711(17) 0.0504(12) Uani 1 1 d . . . . .
H76 H 0.288027 1.109901 0.352004 0.060 Uiso 1 1 calc R U . . .
C77 C 0.2355(3) 1.0127(2) 0.29158(17) 0.0458(12) Uani 1 1 d . . . . .
H77 H 0.191500 0.979556 0.308101 0.055 Uiso 1 1 calc R U . . .
C78 C 0.2460(3) 0.9864(2) 0.24022(16) 0.0349(10) Uani 1 1 d . . . . .
C79 C 0.2068(3) 0.8413(2) 0.12116(15) 0.0270(9) Uani 1 1 d . . . . .
C80 C 0.1406(3) 0.7659(2) 0.12124(15) 0.0300(10) Uani 1 1 d . . . . .
C81 C 0.1377(3) 0.7147(2) 0.07135(15) 0.0290(9) Uani 1 1 d . . . . .
C82 C 0.0851(3) 0.6353(2) 0.04725(15) 0.0347(10) Uani 1 1 d . . . . .
H82 H 0.040701 0.603544 0.064178 0.042 Uiso 1 1 calc R U . . .
C83 C 0.0980(3) 0.6031(2) -0.00150(15) 0.0342(10) Uani 1 1 d . . . . .
H83 H 0.063135 0.548765 -0.018014 0.041 Uiso 1 1 calc R U . . .
C84 C 0.1627(3) 0.6509(2) -0.02638(15) 0.0316(10) Uani 1 1 d . . . . .
H84 H 0.170759 0.628212 -0.059949 0.038 Uiso 1 1 calc R U . . .
C85 C 0.2150(3) 0.7296(2) -0.00375(15) 0.0325(10) Uani 1 1 d . . . . .
H85 H 0.259019 0.761260 -0.020954 0.039 Uiso 1 1 calc R U . . .
C86 C 0.2011(3) 0.7613(2) 0.04543(14) 0.0257(9) Uani 1 1 d . . . . .
N91 N -0.0943(2) 0.75819(19) 0.34492(12) 0.0381(9) Uani 1 1 d . . . . .
H91 H -0.130186 0.716754 0.355556 0.046 Uiso 1 1 calc R U . . .
N92 N -0.0019(2) 0.67270(19) 0.23439(12) 0.0348(8) Uani 1 1 d . . . . .
H92 H 0.037332 0.713354 0.224820 0.042 Uiso 1 1 calc R U . . .
O91 O 0.0544(2) 0.85107(16) 0.26520(12) 0.0569(9) Uani 1 1 d . . . . .
O92 O -0.1636(2) 0.58274(17) 0.30986(12) 0.0595(9) Uani 1 1 d . . . . .
C91 C -0.0477(3) 0.7527(2) 0.30343(15) 0.0340(10) Uani 1 1 d . . . . .
C92 C 0.0042(3) 0.8339(3) 0.29784(18) 0.0429(11) Uani 1 1 d . . . . .
C93 C -0.0181(3) 0.8867(2) 0.33814(18) 0.0460(12) Uani 1 1 d D . . . .
C94A C 0.0159(18) 0.9697(8) 0.3599(9) 0.072(5) Uani 0.5 1 d D U P C 1
H94A H 0.059496 1.005145 0.344319 0.086 Uiso 0.5 1 calc R U P C 1
C95A C -0.0133(15) 1.0016(11) 0.4043(7) 0.073(5) Uani 0.5 1 d D U P C 1
H95A H 0.011024 1.058362 0.417539 0.088 Uiso 0.5 1 calc R U P C 1
C96A C -0.076(2) 0.9538(8) 0.4300(12) 0.071(5) Uani 0.5 1 d D U P C 1
H96A H -0.096870 0.976113 0.459535 0.086 Uiso 0.5 1 calc R U P C 1
C94B C -0.0017(16) 0.9710(8) 0.3429(9) 0.064(5) Uani 0.5 1 d D U P C 2
H94B H 0.029725 1.001483 0.319769 0.077 Uiso 0.5 1 calc R U P C 2
C95B C -0.0350(14) 1.0066(10) 0.3842(7) 0.064(4) Uani 0.5 1 d D U P C 2
H95B H -0.025310 1.063232 0.391033 0.077 Uiso 0.5 1 calc R U P C 2
C96B C -0.083(2) 0.9562(8) 0.4149(10) 0.068(5) Uani 0.5 1 d D U P C 2
H96B H -0.101381 0.982596 0.443635 0.081 Uiso 0.5 1 calc R U P C 2
C97 C -0.1072(3) 0.8711(3) 0.40908(18) 0.0566(13) Uani 1 1 d D . . . .
H97 H -0.151536 0.835896 0.424338 0.068 Uiso 1 1 calc R U . C 1
C98 C -0.0758(3) 0.8380(3) 0.36677(17) 0.0451(12) Uani 1 1 d . . . . .
C99 C -0.0534(3) 0.6789(2) 0.27448(14) 0.0302(10) Uani 1 1 d . . . . .
C100 C -0.1080(3) 0.6006(2) 0.27785(16) 0.0376(11) Uani 1 1 d . . . . .
C101 C -0.0892(3) 0.5447(2) 0.23806(15) 0.0321(10) Uani 1 1 d . . . . .
C102 C -0.1225(3) 0.4611(2) 0.22125(17) 0.0476(12) Uani 1 1 d . . . . .
H102 H -0.167126 0.428320 0.237619 0.057 Uiso 1 1 calc R U . . .
C103 C -0.0904(3) 0.4263(3) 0.18097(17) 0.0494(12) Uani 1 1 d . . . . .
H103 H -0.112716 0.369135 0.169534 0.059 Uiso 1 1 calc R U . . .
C104 C -0.0257(3) 0.4737(3) 0.15664(16) 0.0432(11) Uani 1 1 d . . . . .
H104 H -0.004287 0.448067 0.128858 0.052 Uiso 1 1 calc R U . . .
C105 C 0.0086(3) 0.5571(2) 0.17164(16) 0.0388(11) Uani 1 1 d . . . . .
H105 H 0.052303 0.589177 0.154468 0.047 Uiso 1 1 calc R U . . .
C106 C -0.0236(3) 0.5921(2) 0.21293(15) 0.0321(10) Uani 1 1 d . . . . .
N111 N -0.3623(3) 0.5998(2) 0.48987(15) 0.0584(11) Uani 1 1 d . . . . .
H111 H -0.415016 0.566311 0.494107 0.070 Uiso 1 1 calc R U . . .
N112 N -0.3290(3) 0.5381(2) 0.35321(13) 0.0431(9) Uani 1 1 d . . . . .
H112 H -0.275553 0.571777 0.350035 0.052 Uiso 1 1 calc R U . . .
O111 O -0.1894(2) 0.68135(17) 0.42043(12) 0.0609(9) Uani 1 1 d . . . . .
O112 O -0.5019(8) 0.4552(10) 0.4227(5) 0.071(3) Uani 0.6 1 d D U P D 1
O113 O -0.5247(11) 0.4761(14) 0.4099(7) 0.079(5) Uani 0.4 1 d D U P D 2
C111 C -0.3280(3) 0.5980(3) 0.44451(17) 0.0451(12) Uani 1 1 d . . . . .
C112 C -0.2404(3) 0.6651(2) 0.45289(17) 0.0423(11) Uani 1 1 d . . . . .
C113 C -0.2255(3) 0.7049(2) 0.50778(17) 0.0419(11) Uani 1 1 d . . . . .
C114 C -0.1528(4) 0.7693(3) 0.5403(2) 0.0609(14) Uani 1 1 d . . . . .
H114 H -0.100961 0.797699 0.526812 0.073 Uiso 1 1 calc R U . . .
C115 C -0.1580(4) 0.7905(3) 0.5924(2) 0.0623(14) Uani 1 1 d . . . . .
H115 H -0.109251 0.834345 0.615174 0.075 Uiso 1 1 calc R U . . .
C116 C -0.2334(4) 0.7488(3) 0.61198(18) 0.0540(13) Uani 1 1 d . . . . .
H116 H -0.235266 0.764792 0.648111 0.065 Uiso 1 1 calc R U . . .
C117 C -0.3061(3) 0.6846(3) 0.58070(18) 0.0537(13) Uani 1 1 d . . . . .
H117 H -0.357631 0.656594 0.594654 0.064 Uiso 1 1 calc R U . . .
C118 C -0.3010(3) 0.6622(3) 0.52780(18) 0.0448(12) Uani 1 1 d . . . . .
C119 C -0.3698(3) 0.5413(3) 0.39821(18) 0.0476(12) Uani 1 1 d . . . . .
C120 C -0.4550(4) 0.4770(3) 0.3871(2) 0.0657(15) Uani 1 1 d D . . . .
C121 C -0.4654(4) 0.4353(3) 0.3340(2) 0.0595(14) Uani 1 1 d . . . . .
C122 C -0.5356(4) 0.3688(3) 0.3002(2) 0.0801(18) Uani 1 1 d . . . . .
H122 H -0.591334 0.343323 0.311541 0.096 Uiso 1 1 calc R U . . .
C123 C -0.5233(5) 0.3412(3) 0.2512(2) 0.0818(18) Uani 1 1 d . . . . .
H123 H -0.570012 0.295664 0.228728 0.098 Uiso 1 1 calc R U . . .
C124 C -0.4443(4) 0.3786(3) 0.23408(19) 0.0637(15) Uani 1 1 d . . . . .
H124 H -0.437460 0.358555 0.199602 0.076 Uiso 1 1 calc R U . . .
C125 C -0.3733(3) 0.4453(3) 0.26562(18) 0.0504(12) Uani 1 1 d . . . . .
H125 H -0.318137 0.470259 0.253612 0.060 Uiso 1 1 calc R U . . .
C126 C -0.3868(3) 0.4734(3) 0.31510(18) 0.0469(12) Uani 1 1 d . . . . .
Cl1 Cl 0.43121(8) 0.46783(7) 0.04715(5) 0.0665(4) Uani 1 1 d D . . . .
Cl2 Cl 0.61353(10) 0.58370(7) 0.12717(6) 0.0805(4) Uani 1 1 d D . . . .
C1S C 0.5198(2) 0.43228(18) 0.07160(15) 0.0443(11) Uani 1 1 d D . . . .
C2S C 0.6002(2) 0.48340(15) 0.10652(15) 0.0476(12) Uani 1 1 d D . . . .
C3S C 0.6714(2) 0.4536(2) 0.12527(15) 0.0541(13) Uani 1 1 d D . . . .
H3S H 0.726602 0.488612 0.148935 0.065 Uiso 1 1 calc R U . . .
C4S C 0.6614(3) 0.3722(2) 0.10923(16) 0.0629(14) Uani 1 1 d D . . . .
H4S H 0.710299 0.351793 0.121616 0.075 Uiso 1 1 calc R U . . .
C5S C 0.5802(3) 0.32085(17) 0.07520(17) 0.0581(14) Uani 1 1 d D . . . .
H5S H 0.573224 0.265113 0.064858 0.070 Uiso 1 1 calc R U . . .
C6S C 0.5092(2) 0.35072(18) 0.05620(15) 0.0562(13) Uani 1 1 d D . . . .
H6S H 0.453682 0.315581 0.032822 0.067 Uiso 1 1 calc R U . . .
Cl3 Cl 0.2266(5) 0.3885(4) 0.2639(3) 0.116(3) Uani 0.25 1 d D U P E 1
Cl4 Cl 0.0182(5) 0.3578(4) 0.2785(3) 0.087(3) Uani 0.25 1 d D U P E 1
C11S C 0.1515(7) 0.2920(4) 0.2574(8) 0.095(3) Uani 0.25 1 d DG U P E 1
C12S C 0.0611(7) 0.2787(4) 0.2660(8) 0.083(3) Uani 0.25 1 d DG U P E 1
C13S C 0.0014(7) 0.2000(4) 0.2604(8) 0.094(3) Uani 0.25 1 d DG U P E 1
H13S H -0.060337 0.190909 0.266274 0.113 Uiso 0.25 1 calc R U P E 1
C14S C 0.0322(9) 0.1347(3) 0.2461(8) 0.096(3) Uani 0.25 1 d DG U P E 1
H14S H -0.008604 0.080879 0.242223 0.115 Uiso 0.25 1 calc R U P E 1
C15S C 0.1225(10) 0.1480(4) 0.2375(10) 0.095(3) Uani 0.25 1 d DG U P E 1
H15S H 0.143543 0.103318 0.227701 0.115 Uiso 0.25 1 calc R U P E 1
C16S C 0.1822(9) 0.2267(5) 0.2431(9) 0.089(3) Uani 0.25 1 d DG U P E 1
H16S H 0.243958 0.235788 0.237229 0.107 Uiso 0.25 1 calc R U P E 1
Cl5 Cl -0.0753(3) 0.1707(3) 0.2475(2) 0.1038(16) Uani 0.35 1 d D U P F 2
Cl6 Cl 0.1157(4) 0.1362(3) 0.2462(3) 0.129(2) Uani 0.35 1 d D U P F 2
C21S C 0.0260(4) 0.2480(3) 0.2506(6) 0.091(3) Uani 0.35 1 d DG U P F 2
C22S C 0.1104(4) 0.2329(4) 0.2508(7) 0.094(2) Uani 0.35 1 d DG U P F 2
C23S C 0.1913(5) 0.2960(5) 0.2522(8) 0.101(3) Uani 0.35 1 d DG U P F 2
H23S H 0.248951 0.285639 0.252423 0.121 Uiso 0.35 1 calc R U P F 2
C24S C 0.1877(6) 0.3743(4) 0.2534(7) 0.094(4) Uani 0.35 1 d DG U P F 2
H24S H 0.242892 0.417512 0.254332 0.113 Uiso 0.35 1 calc R U P F 2
C25S C 0.1032(7) 0.3895(3) 0.2531(4) 0.078(3) Uani 0.35 1 d DG U P F 2
H25S H 0.100782 0.443071 0.253892 0.094 Uiso 0.35 1 calc R U P F 2
C26S C 0.0224(6) 0.3264(4) 0.2517(6) 0.098(4) Uani 0.35 1 d DG U P F 2
H26S H -0.035271 0.336758 0.251544 0.118 Uiso 0.35 1 calc R U P F 2
Cl7 Cl -0.0329(7) 0.1234(5) 0.2615(4) 0.119(3) Uani 0.2 1 d D U P G 3
Cl8 Cl -0.0333(7) 0.3042(5) 0.2882(4) 0.116(3) Uani 0.2 1 d D U P G 3
C31S C 0.0599(8) 0.2032(5) 0.2560(9) 0.094(3) Uani 0.2 1 d DG U P G 3
C32S C 0.0570(8) 0.2822(5) 0.2643(8) 0.085(3) Uani 0.2 1 d DG U P G 3
C33S C 0.1347(9) 0.3461(6) 0.2620(8) 0.094(3) Uani 0.2 1 d DG U P G 3
H33S H 0.132723 0.400045 0.267666 0.113 Uiso 0.2 1 calc R U P G 3
C34S C 0.2151(9) 0.3310(9) 0.2514(10) 0.094(4) Uani 0.2 1 d DG U P G 3
H34S H 0.268146 0.374646 0.249791 0.113 Uiso 0.2 1 calc R U P G 3
C35S C 0.2179(9) 0.2520(10) 0.2431(11) 0.083(3) Uani 0.2 1 d DG U P G 3
H35S H 0.272916 0.241695 0.235799 0.099 Uiso 0.2 1 calc R U P G 3
C36S C 0.1403(10) 0.1881(8) 0.2454(10) 0.096(3) Uani 0.2 1 d DG U P G 3
H36S H 0.142262 0.134144 0.239680 0.115 Uiso 0.2 1 calc R U P G 3
Cl9 Cl 0.0037(7) 0.3232(7) 0.2580(5) 0.099(3) Uani 0.2 1 d D U P H 4
Cl10 Cl 0.2013(6) 0.2965(6) 0.2576(6) 0.122(3) Uani 0.2 1 d D U P H 4
C41S C 0.0210(8) 0.2327(7) 0.2660(10) 0.096(3) Uani 0.2 1 d DG U P H 4
C42S C 0.1038(8) 0.2185(7) 0.2594(11) 0.093(3) Uani 0.2 1 d DG U P H 4
C43S C 0.1122(10) 0.1420(7) 0.2606(10) 0.098(4) Uani 0.2 1 d DG U P H 4
H43S H 0.168784 0.132290 0.256029 0.118 Uiso 0.2 1 calc R U P H 4
C44S C 0.0378(12) 0.0798(6) 0.2684(8) 0.097(4) Uani 0.2 1 d DG U P H 4
H44S H 0.043591 0.027546 0.269164 0.117 Uiso 0.2 1 calc R U P H 4
C45S C -0.0450(11) 0.0940(7) 0.2750(8) 0.102(4) Uani 0.2 1 d DG U P H 4
H45S H -0.095796 0.051491 0.280314 0.122 Uiso 0.2 1 calc R U P H 4
C46S C -0.0534(9) 0.1705(9) 0.2738(10) 0.095(4) Uani 0.2 1 d DG U P H 4
H46S H -0.109991 0.180179 0.278330 0.114 Uiso 0.2 1 calc R U P H 4
Cl11 Cl 0.5874(7) 1.0467(5) 0.4507(3) 0.183(3) Uani 0.3 1 d D U P I 1
Cl12 Cl 0.6176(7) 0.8762(4) 0.4144(3) 0.136(3) Uani 0.3 1 d D U P I 1
C51S C 0.6644(9) 1.0124(6) 0.4894(4) 0.134(3) Uani 0.3 1 d DG U P I 1
C52S C 0.6677(10) 0.9341(6) 0.4765(4) 0.127(3) Uani 0.3 1 d DG U P I 1
C53S C 0.7213(10) 0.9044(7) 0.5121(4) 0.121(3) Uani 0.3 1 d DG U P I 1
H53S H 0.723543 0.850920 0.503220 0.146 Uiso 0.3 1 calc R U P I 1
C54S C 0.7715(11) 0.9531(9) 0.5605(4) 0.123(3) Uani 0.3 1 d DG U P I 1
H54S H 0.808117 0.932890 0.584799 0.147 Uiso 0.3 1 calc R U P I 1
C55S C 0.7682(11) 1.0315(8) 0.5734(4) 0.122(3) Uani 0.3 1 d DG U P I 1
H55S H 0.802502 1.064737 0.606560 0.146 Uiso 0.3 1 calc R U P I 1
C56S C 0.7146(9) 1.0611(6) 0.5379(4) 0.131(3) Uani 0.3 1 d DG U P I 1
H56S H 0.712310 1.114614 0.546742 0.157 Uiso 0.3 1 calc R U P I 1
Cl13 Cl 0.7787(6) 1.0135(5) 0.5638(3) 0.120(2) Uani 0.25 1 d D U P J 2
Cl14 Cl 0.6041(7) 1.0628(6) 0.5168(4) 0.183(3) Uani 0.25 1 d D U P J 2
C61S C 0.6935(9) 0.9506(7) 0.5119(5) 0.125(2) Uani 0.25 1 d DG U P J 2
C62S C 0.6170(9) 0.9726(7) 0.4910(5) 0.136(3) Uani 0.25 1 d DG U P J 2
C63S C 0.5509(9) 0.9222(8) 0.4475(6) 0.141(3) Uani 0.25 1 d DG U P J 2
H63S H 0.498661 0.937252 0.433156 0.169 Uiso 0.25 1 calc R U P J 2
C64S C 0.5613(11) 0.8498(8) 0.4250(6) 0.137(4) Uani 0.25 1 d DG U P J 2
H64S H 0.516175 0.815408 0.395322 0.164 Uiso 0.25 1 calc R U P J 2
C65S C 0.6378(11) 0.8278(7) 0.4460(6) 0.129(3) Uani 0.25 1 d DG U P J 2
H65S H 0.644929 0.778355 0.430650 0.155 Uiso 0.25 1 calc R U P J 2
C66S C 0.7039(9) 0.8782(6) 0.4895(6) 0.124(3) Uani 0.25 1 d DG U P J 2
H66S H 0.756170 0.863147 0.503812 0.149 Uiso 0.25 1 calc R U P J 2
Cl15 Cl 0.5000(8) 0.9746(7) 0.4567(4) 0.158(3) Uani 0.2 1 d D U P K 3
Cl16 Cl 0.5882(11) 0.8373(8) 0.4178(6) 0.176(5) Uani 0.2 1 d D U P K 3
C71S C 0.5992(9) 0.9645(10) 0.4930(5) 0.137(3) Uani 0.2 1 d DG U P K 3
C72S C 0.6449(10) 0.9144(10) 0.4712(6) 0.130(3) Uani 0.2 1 d DG U P K 3
C73S C 0.7337(10) 0.9188(13) 0.4968(8) 0.124(3) Uani 0.2 1 d DG U P K 3
H73S H 0.764938 0.884582 0.481869 0.149 Uiso 0.2 1 calc R U P K 3
C74S C 0.7768(9) 0.9732(14) 0.5443(8) 0.123(3) Uani 0.2 1 d DG U P K 3
H74S H 0.837438 0.976193 0.561802 0.148 Uiso 0.2 1 calc R U P K 3
C75S C 0.7310(11) 1.0233(13) 0.5661(6) 0.123(3) Uani 0.2 1 d DG U P K 3
H75S H 0.760457 1.060454 0.598586 0.147 Uiso 0.2 1 calc R U P K 3
C76S C 0.6422(11) 1.0189(11) 0.5405(5) 0.132(3) Uani 0.2 1 d DG U P K 3
H76S H 0.610973 1.053103 0.555438 0.158 Uiso 0.2 1 calc R U P K 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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
O3 K1 O2 122.42(8) . .
O3 K1 O5 96.32(8) . .
O2 K1 O5 137.10(9) . .
O3 K1 O1 103.77(9) . .
O2 K1 O1 60.22(8) . .
O5 K1 O1 95.63(8) . .
O3 K1 O6 137.37(8) . .
O2 K1 O6 95.41(8) . .
O5 K1 O6 59.44(7) . .
O1 K1 O6 112.49(8) . .
O3 K1 O4 59.77(9) . .
O2 K1 O4 102.51(8) . .
O5 K1 O4 113.48(8) . .
O1 K1 O4 147.10(8) . .
O6 K1 O4 96.00(8) . .
O3 K1 N1 61.44(10) . .
O2 K1 N1 119.87(9) . .
O5 K1 N1 60.71(8) . .
O1 K1 N1 61.23(9) . .
O6 K1 N1 118.53(9) . .
O4 K1 N1 119.53(9) . .
O3 K1 N2 119.02(10) . .
O2 K1 N2 60.94(8) . .
O5 K1 N2 118.13(8) . .
O1 K1 N2 119.33(8) . .
O6 K1 N2 60.36(8) . .
O4 K1 N2 60.66(8) . .
N1 K1 N2 178.83(9) . .
C13 N1 C7 110.5(3) . .
C13 N1 C1 110.5(3) . .
C7 N1 C1 110.2(3) . .
C13 N1 K1 109.6(2) . .
C7 N1 K1 106.1(3) . .
C1 N1 K1 109.8(2) . .
O1 C2 C1 108.9(3) . .
N1 C13 C14 113.3(3) . .
C6 N2 C12 109.9(3) . .
C6 N2 C18 110.8(3) . .
C12 N2 C18 109.8(3) . .
C6 N2 K1 106.7(2) . .
C12 N2 K1 110.7(2) . .
C18 N2 K1 108.9(2) . .
C3 O1 C2 109.9(3) . .
C3 O1 K1 112.7(2) . .
C2 O1 K1 116.0(2) . .
C4 O2 C5 111.8(3) . .
C4 O2 K1 116.8(2) . .
C5 O2 K1 120.9(2) . .
C8 O3 C9 112.1(3) . .
C8 O3 K1 121.9(3) . .
C9 O3 K1 120.8(2) . .
C11 O4 C10 110.1(3) . .
C11 O4 K1 114.7(2) . .
C10 O4 K1 108.9(2) . .
C14 O5 C15 110.3(3) . .
C14 O5 K1 119.8(2) . .
C15 O5 K1 115.3(2) . .
C17 O6 C16 111.7(3) . .
C17 O6 K1 119.3(2) . .
C16 O6 K1 116.2(2) . .
N1 C1 C2 113.3(4) . .
O1 C3 C4 109.3(3) . .
O2 C4 C3 108.7(3) . .
O2 C5 C6 109.4(3) . .
N2 C6 C5 115.7(3) . .
N1 C7 C8 115.1(4) . .
O3 C8 C7 108.6(3) . .
O3 C9 C10 109.4(3) . .
O4 C10 C9 110.9(3) . .
O4 C11 C12 110.3(3) . .
N2 C12 C11 114.0(3) . .
O5 C14 C13 109.5(3) . .
O5 C15 C16 110.3(3) . .
O6 C16 C15 109.6(3) . .
O6 C17 C18 109.4(3) . .
N2 C18 C17 114.4(3) . .
O21 K2 O24 134.92(10) . .
O21 K2 O26 126.92(10) . .
O24 K2 O26 93.67(9) . .
O21 K2 O23 96.03(11) . .
O24 K2 O23 60.07(9) . .
O26 K2 O23 132.20(10) . .
O21 K2 O25 104.57(11) . .
O24 K2 O25 113.45(10) . .
O26 K2 O25 60.08(10) . .
O23 K2 O25 92.56(10) . .
O21 K2 O22 59.85(10) . .
O24 K2 O22 95.36(9) . .
O26 K2 O22 103.84(10) . .
O23 K2 O22 116.85(10) . .
O25 K2 O22 146.83(9) . .
O21 K2 N21 60.99(12) . .
O24 K2 N21 119.60(11) . .
O26 K2 N21 119.16(12) . .
O23 K2 N21 60.44(11) . .
O25 K2 N21 60.18(12) . .
O22 K2 N21 119.90(11) . .
O21 K2 N22 119.30(11) . .
O24 K2 N22 60.28(10) . .
O26 K2 N22 60.65(9) . .
O23 K2 N22 119.48(10) . .
O25 K2 N22 119.58(10) . .
O22 K2 N22 60.39(10) . .
N21 K2 N22 179.71(13) . .
C27 N21 C33 109.6(5) . .
C27 N21 C21 110.8(4) . .
C33 N21 C21 109.9(4) . .
C27 N21 K2 108.6(3) . .
C33 N21 K2 111.0(3) . .
C21 N21 K2 106.9(3) . .
C26 N22 C32 109.6(3) . .
C26 N22 C38 109.4(4) . .
C32 N22 C38 110.8(3) . .
C26 N22 K2 110.5(3) . .
C32 N22 K2 109.5(3) . .
C38 N22 K2 107.0(2) . .
C22 O21 C23 115.1(4) . .
C22 O21 K2 121.0(3) . .
C23 O21 K2 117.0(3) . .
C25 O22 C24 110.1(4) . .
C25 O22 K2 110.7(3) . .
C24 O22 K2 109.0(3) . .
C28 O23 C29 110.7(4) . .
C28 O23 K2 118.3(3) . .
C29 O23 K2 110.7(3) . .
C30 O24 C31 111.8(4) . .
C30 O24 K2 118.1(3) . .
C31 O24 K2 119.1(3) . .
C34 O25 C35 110.1(4) . .
C34 O25 K2 113.7(3) . .
C35 O25 K2 111.6(3) . .
C36 O26 C37 111.4(4) . .
C36 O26 K2 116.2(3) . .
C37 O26 K2 120.9(2) . .
C22 C21 N21 114.6(5) . .
O21 C22 C21 113.4(5) . .
O21 C23 C24 109.8(5) . .
O22 C24 C23 109.0(4) . .
O22 C25 C26 109.3(4) . .
N22 C26 C25 112.7(4) . .
N21 C27 C28 113.8(4) . .
O23 C28 C27 110.1(4) . .
O23 C29 C30 108.4(5) . .
O24 C30 C29 108.7(4) . .
O24 C31 C32 108.2(3) . .
N22 C32 C31 113.7(4) . .
N21 C33 C34 111.9(5) . .
O25 C34 C33 109.3(4) . .
O25 C35 C36 109.3(4) . .
O26 C36 C35 109.7(4) . .
O26 C37 C38 110.3(4) . .
N22 C38 C37 114.2(4) . .
O44A K3A O42A 94.1(4) . .
O44A K3A O43A 60.4(3) . .
O42A K3A O43A 131.9(5) . .
O44A K3A O41A 121.6(5) . .
O42A K3A O41A 61.4(3) . .
O43A K3A O41A 96.0(4) . .
O44A K3A O45A 130.6(5) . .
O42A K3A O45A 129.9(4) . .
O43A K3A O45A 94.2(4) . .
O41A K3A O45A 101.2(4) . .
O44A K3A O46A 99.0(5) . .
O42A K3A O46A 101.4(4) . .
O43A K3A O46A 121.3(5) . .
O41A K3A O46A 135.5(5) . .
O45A K3A O46A 56.5(3) . .
O44A K3A N41A 119.8(4) . .
O42A K3A N41A 122.0(4) . .
O43A K3A N41A 59.6(3) . .
O41A K3A N41A 60.9(3) . .
O45A K3A N41A 59.5(3) . .
O46A K3A N41A 115.9(4) . .
O44A K3A N42A 61.9(3) . .
O42A K3A N42A 61.8(3) . .
O43A K3A N42A 121.3(4) . .
O41A K3A N42A 123.2(4) . .
O45A K3A N42A 115.4(4) . .
O46A K3A N42A 58.9(3) . .
N41A K3A N42A 174.7(4) . .
O44A K3A C44A 103.4(5) . .
O42A K3A C44A 21.2(3) . .
O43A K3A C44A 120.3(5) . .
O41A K3A C44A 40.4(3) . .
O45A K3A C44A 125.7(5) . .
O46A K3A C44A 117.8(4) . .
N41A K3A C44A 101.2(4) . .
N42A K3A C44A 82.8(4) . .
O44A K3A C43A 127.4(5) . .
O42A K3A C43A 41.8(3) . .
O43A K3A C43A 121.7(5) . .
O41A K3A C43A 26.1(3) . .
O45A K3A C43A 102.0(4) . .
O46A K3A C43A 114.1(4) . .
N41A K3A C43A 81.7(4) . .
N42A K3A C43A 101.3(4) . .
C44A K3A C43A 25.1(3) . .
O44A K3A C49A 43.0(3) . .
O42A K3A C49A 113.8(4) . .
O43A K3A C49A 21.3(3) . .
O41A K3A C49A 96.5(5) . .
O45A K3A C49A 114.8(4) . .
O46A K3A C49A 127.2(5) . .
N41A K3A C49A 77.3(3) . .
N42A K3A C49A 104.8(4) . .
C44A K3A C49A 107.7(5) . .
C43A K3A C49A 118.4(5) . .
C47A N41A C53A 108.9(12) . .
C47A N41A C41A 119.3(14) . .
C53A N41A C41A 107.2(12) . .
C47A N41A K3A 105.9(10) . .
C53A N41A K3A 108.4(8) . .
C41A N41A K3A 106.7(8) . .
O41A C42A C41A 117.3(14) . .
N41A C53A C54A 109.9(12) . .
C58A N42A C46A 101.6(12) . .
C58A N42A C52A 125.5(13) . .
C46A N42A C52A 101.9(11) . .
C58A N42A K3A 109.4(8) . .
C46A N42A K3A 105.7(8) . .
C52A N42A K3A 110.3(7) . .
C42A O41A C43A 115.6(12) . .
C42A O41A K3A 118.9(9) . .
C43A O41A K3A 101.5(8) . .
C44A O42A C45A 124.8(12) . .
C44A O42A K3A 109.0(9) . .
C45A O42A K3A 117.4(8) . .
C49A O43A C48A 110.4(12) . .
C49A O43A K3A 109.5(8) . .
C48A O43A K3A 110.9(10) . .
C51A O44A C50A 118.1(11) . .
C51A O44A K3A 119.2(9) . .
C50A O44A K3A 114.8(7) . .
C55A O45A C54A 116.3(11) . .
C55A O45A K3A 122.0(9) . .
C54A O45A K3A 115.5(8) . .
C56A O46A C57A 116.6(11) . .
C56A O46A K3A 116.9(10) . .
C57A O46A K3A 123.4(9) . .
C42A C41A N41A 119.4(12) . .
C44A C43A O41A 93.9(12) . .
C44A C43A K3A 76.2(8) . .
O41A C43A K3A 52.4(6) . .
O42A C44A C43A 110.9(14) . .
O42A C44A K3A 49.8(7) . .
C43A C44A K3A 78.7(8) . .
O42A C45A C46A 112.9(13) . .
C45A C46A N42A 121.3(12) . .
N41A C47A C48A 105.0(13) . .
O43A C48A C47A 104.1(14) . .
O43A C49A C50A 111.5(13) . .
O43A C49A K3A 49.2(6) . .
C50A C49A K3A 85.2(7) . .
C49A C50A O44A 110.2(11) . .
O44A C51A C52A 116.8(12) . .
C51A C52A N42A 113.7(10) . .
O45A C54A C53A 112.8(12) . .
O45A C55A C56A 113.5(15) . .
O46A C56A C55A 123.3(14) . .
O46A C57A C58A 114.9(13) . .
N42A C58A C57A 130.0(13) . .
O43B K3B O42B 133.7(5) . .
O43B K3B O41B 97.5(4) . .
O42B K3B O41B 61.1(3) . .
O43B K3B O44B 60.2(3) . .
O42B K3B O44B 95.6(4) . .
O41B K3B O44B 122.8(5) . .
O43B K3B O45B 96.3(4) . .
O42B K3B O45B 126.4(5) . .
O41B K3B O45B 100.8(4) . .
O44B K3B O45B 131.2(5) . .
O43B K3B O46B 120.8(5) . .
O42B K3B O46B 99.1(4) . .
O41B K3B O46B 136.0(4) . .
O44B K3B O46B 96.3(4) . .
O45B K3B O46B 57.5(3) . .
O43B K3B N41B 60.3(3) . .
O42B K3B N41B 122.4(4) . .
O41B K3B N41B 61.6(3) . .
O44B K3B N41B 120.3(4) . .
O45B K3B N41B 60.5(4) . .
O46B K3B N41B 117.7(4) . .
O43B K3B N42B 118.8(4) . .
O42B K3B N42B 61.9(3) . .
O41B K3B N42B 122.9(4) . .
O44B K3B N42B 59.5(3) . .
O45B K3B N42B 115.7(4) . .
O46B K3B N42B 58.2(3) . .
N41B K3B N42B 175.2(4) . .
O43B K3B C49B 20.2(2) . .
O42B K3B C49B 118.8(5) . .
O41B K3B C49B 102.2(4) . .
O44B K3B C49B 41.4(3) . .
O45B K3B C49B 114.1(4) . .
O46B K3B C49B 121.3(4) . .
N41B K3B C49B 79.0(3) . .
N42B K3B C49B 100.9(3) . .
C47B N41B C53B 108.0(13) . .
C47B N41B C41B 113.2(14) . .
C53B N41B C41B 105.8(12) . .
C47B N41B K3B 113.0(9) . .
C53B N41B K3B 108.1(9) . .
C41B N41B K3B 108.2(8) . .
O41B C42B C41B 114.0(12) . .
C54B C53B N41B 122.6(15) . .
C58B N42B C46B 116.1(11) . .
C58B N42B C52B 125.5(13) . .
C46B N42B C52B 103.3(12) . .
C58B N42B K3B 109.6(7) . .
C46B N42B K3B 100.1(8) . .
C52B N42B K3B 98.0(8) . .
C42B O41B C43B 124.0(11) . .
C42B O41B K3B 116.7(9) . .
C43B O41B K3B 118.4(8) . .
C44B O42B C45B 116.8(11) . .
C44B O42B K3B 116.3(9) . .
C45B O42B K3B 119.6(8) . .
C49B O43B C48B 115.5(11) . .
C49B O43B K3B 113.2(7) . .
C48B O43B K3B 120.7(10) . .
C51B O44B C50B 114.9(11) . .
C51B O44B K3B 117.4(9) . .
C50B O44B K3B 117.2(8) . .
C54B O45B C55B 119.4(11) . .
C54B O45B K3B 121.1(9) . .
C55B O45B K3B 117.7(8) . .
C57B O46B C56B 112.7(12) . .
C57B O46B K3B 110.9(10) . .
C56B O46B K3B 107.7(11) . .
C42B C41B N41B 116.2(12) . .
C44B C43B O41B 107.8(12) . .
O42B C44B C43B 130.4(14) . .
O42B C45B C46B 111.4(12) . .
C45B C46B N42B 123.0(12) . .
N41B C47B C48B 117.4(13) . .
O43B C48B C47B 114.5(13) . .
O43B C49B C50B 117.8(13) . .
O43B C49B K3B 46.6(5) . .
C50B C49B K3B 84.8(7) . .
O44B C50B C49B 106.7(11) . .
O44B C51B C52B 100.7(12) . .
C51B C52B N42B 102.0(11) . .
O45B C54B C53B 113.4(13) . .
O45B C55B C56B 115.0(15) . .
O46B C56B C55B 108.9(16) . .
O46B C57B C58B 110.1(13) . .
N42B C58B C57B 107.2(13) . .
C68 N61 C61 108.6(3) . .
C61 C61 N61 122.7(4) 2_675 .
C61 C61 C62 128.7(4) 2_675 .
N61 C61 C62 108.7(3) . .
O61 C62 C61 125.5(3) . .
O61 C62 C63 129.4(4) . .
C61 C62 C63 105.0(3) . .
C64 C63 C68 118.5(4) . .
C64 C63 C62 133.6(4) . .
C68 C63 C62 107.9(3) . .
C65 C64 C63 120.0(4) . .
C66 C65 C64 119.4(4) . .
C65 C66 C67 122.8(4) . .
C66 C67 C68 116.8(4) . .
N61 C68 C67 127.8(4) . .
N61 C68 C63 109.8(3) . .
C67 C68 C63 122.4(4) . .
C78 N71 C71 109.5(3) . .
C86 N72 C79 108.2(3) . .
N71 C71 C79 123.2(3) . .
N71 C71 C72 109.2(3) . .
C79 C71 C72 127.6(4) . .
O71 C72 C71 128.1(4) . .
O71 C72 C73 127.9(4) . .
C71 C72 C73 104.0(3) . .
C74 C73 C78 118.5(4) . .
C74 C73 C72 133.7(4) . .
C78 C73 C72 107.7(3) . .
C75 C74 C73 120.4(4) . .
C74 C75 C76 119.8(4) . .
C75 C76 C77 122.6(4) . .
C76 C77 C78 116.3(4) . .
N71 C78 C73 109.5(3) . .
N71 C78 C77 128.2(4) . .
C73 C78 C77 122.2(4) . .
N72 C79 C71 123.6(3) . .
N72 C79 C80 110.2(3) . .
C71 C79 C80 126.2(4) . .
O72 C80 C79 127.3(4) . .
O72 C80 C81 128.2(4) . .
C79 C80 C81 104.5(3) . .
C82 C81 C86 119.6(4) . .
C82 C81 C80 133.0(4) . .
C86 C81 C80 107.4(3) . .
C83 C82 C81 119.5(4) . .
C82 C83 C84 119.7(4) . .
C85 C84 C83 122.0(4) . .
C84 C85 C86 117.6(4) . .
N72 C86 C81 109.7(3) . .
N72 C86 C85 128.8(4) . .
C81 C86 C85 121.5(3) . .
C98 N91 C91 109.5(3) . .
C106 N92 C99 108.0(3) . .
C99 C91 N91 121.9(4) . .
C99 C91 C92 129.0(4) . .
N91 C91 C92 109.1(3) . .
O91 C92 C93 129.9(4) . .
O91 C92 C91 126.1(4) . .
C93 C92 C91 104.0(4) . .
C94A C93 C98 115.3(11) . .
C94B C93 C98 123.4(11) . .
C94A C93 C92 135.2(11) . .
C94B C93 C92 127.2(11) . .
C98 C93 C92 108.4(4) . .
C93 C94A C95A 121.2(16) . .
C96A C95A C94A 123.2(15) . .
C97 C96A C95A 114.9(18) . .
C95B C94B C93 115.3(16) . .
C96B C95B C94B 117.9(15) . .
C95B C96B C97 128.7(17) . .
C98 C97 C96A 122.8(13) . .
C98 C97 C96B 111.6(11) . .
N91 C98 C97 129.0(4) . .
N91 C98 C93 108.9(4) . .
C97 C98 C93 122.1(4) . .
C91 C99 C100 128.9(4) . .
C91 C99 N92 122.2(4) . .
C100 C99 N92 108.9(3) . .
O92 C100 C99 126.3(4) . .
O92 C100 C101 127.1(4) . .
C99 C100 C101 106.6(3) . .
C102 C101 C106 119.3(4) . .
C102 C101 C100 134.1(4) . .
C106 C101 C100 106.6(3) . .
C103 C102 C101 119.4(4) . .
C102 C103 C104 120.7(4) . .
C105 C104 C103 121.9(4) . .
C104 C105 C106 117.2(4) . .
N92 C106 C105 128.5(4) . .
N92 C106 C101 110.0(3) . .
C105 C106 C101 121.5(4) . .
C111 N111 C118 108.6(4) . .
C126 N112 C119 108.4(4) . .
N111 C111 C119 124.9(4) . .
N111 C111 C112 109.1(4) . .
C119 C111 C112 126.0(4) . .
O111 C112 C113 128.5(4) . .
O111 C112 C111 126.8(4) . .
C113 C112 C111 104.7(4) . .
C114 C113 C118 120.8(4) . .
C114 C113 C112 132.7(5) . .
C118 C113 C112 106.3(4) . .
C115 C114 C113 118.5(5) . .
C114 C115 C116 120.6(5) . .
C117 C116 C115 122.2(4) . .
C116 C117 C118 117.5(5) . .
N111 C118 C113 111.3(4) . .
N111 C118 C117 128.3(5) . .
C113 C118 C117 120.4(4) . .
C111 C119 N112 123.2(4) . .
C111 C119 C120 128.8(4) . .
N112 C119 C120 107.9(4) . .
O112 C120 C119 123.2(9) . .
O113 C120 C119 124.5(12) . .
O112 C120 C121 129.0(9) . .
O113 C120 C121 123.5(11) . .
C119 C120 C121 106.7(5) . .
C126 C121 C122 118.5(5) . .
C126 C121 C120 107.6(5) . .
C122 C121 C120 133.8(5) . .
C123 C122 C121 119.7(5) . .
C122 C123 C124 120.5(5) . .
C123 C124 C125 122.1(5) . .
C126 C125 C124 117.1(5) . .
N112 C126 C125 128.7(5) . .
N112 C126 C121 109.3(4) . .
C125 C126 C121 122.0(4) . .
C2S C1S C6S 120.21(15) . .
C2S C1S Cl1 121.1(2) . .
C6S C1S Cl1 118.7(2) . .
C3S C2S C1S 120.10(15) . .
C3S C2S Cl2 118.9(2) . .
C1S C2S Cl2 121.0(2) . .
C2S C3S C4S 119.69(17) . .
C5S C4S C3S 120.17(17) . .
C4S C5S C6S 120.17(17) . .
C5S C6S C1S 119.63(17) . .
C12S C11S C16S 120.0 . .
C12S C11S Cl3 121.1(3) . .
C16S C11S Cl3 118.9(3) . .
C11S C12S C13S 120.0 . .
C11S C12S Cl4 121.0(3) . .
C13S C12S Cl4 118.8(3) . .
C14S C13S C12S 120.0 . .
C15S C14S C13S 120.0 . .
C14S C15S C16S 120.0 . .
C15S C16S C11S 120.0 . .
C22S C21S C26S 120.0 . .
C22S C21S Cl5 120.9(2) . .
C26S C21S Cl5 119.1(2) . .
C23S C22S C21S 120.0 . .
C23S C22S Cl6 119.0(3) . .
C21S C22S Cl6 120.9(2) . .
C24S C23S C22S 120.0 . .
C23S C24S C25S 120.0 . .
C26S C25S C24S 120.0 . .
C25S C26S C21S 120.0 . .
C32S C31S C36S 120.0 . .
C32S C31S Cl7 121.1(3) . .
C36S C31S Cl7 118.8(3) . .
C31S C32S C33S 120.0 . .
C31S C32S Cl8 120.7(3) . .
C33S C32S Cl8 118.4(3) . .
C34S C33S C32S 120.0 . .
C35S C34S C33S 120.0 . .
C36S C35S C34S 120.0 . .
C35S C36S C31S 120.0 . .
C42S C41S C46S 120.0 . .
C42S C41S Cl9 121.2(3) . .
C46S C41S Cl9 118.5(3) . .
C41S C42S C43S 120.0 . .
C41S C42S Cl10 121.1(3) . .
C43S C42S Cl10 118.5(3) . .
C44S C43S C42S 120.0 . .
C43S C44S C45S 120.0 . .
C46S C45S C44S 120.0 . .
C45S C46S C41S 120.0 . .
C52S C51S C56S 120.0 . .
C52S C51S Cl11 121.3(3) . .
C56S C51S Cl11 118.1(3) . .
C53S C52S C51S 120.0 . .
C53S C52S Cl12 118.2(3) . .
C51S C52S Cl12 121.3(3) . .
C52S C53S C54S 120.0 . .
C53S C54S C55S 120.0 . .
C56S C55S C54S 120.0 . .
C55S C56S C51S 120.0 . .
C62S C61S C66S 120.0 . .
C62S C61S Cl13 121.0(3) . .
C66S C61S Cl13 118.9(3) . .
C63S C62S C61S 120.0 . .
C63S C62S Cl14 119.0(3) . .
C61S C62S Cl14 121.0(3) . .
C64S C63S C62S 120.0 . .
C63S C64S C65S 120.0 . .
C66S C65S C64S 120.0 . .
C65S C66S C61S 120.0 . .
C71S Cl15 C76S 144.5(12) . 2_676
C72S C71S C76S 120.0 . .
C72S C71S Cl15 121.0(3) . .
C76S C71S Cl15 117.9(3) . .
C73S C72S C71S 120.0 . .
C73S C72S Cl16 118.2(3) . .
C71S C72S Cl16 121.2(3) . .
C74S C73S C72S 120.0 . .
C75S C74S C73S 120.0 . .
C74S C75S C76S 120.0 . .
C75S C76S C71S 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 O3 2.744(3) .
K1 O2 2.782(3) .
K1 O5 2.821(3) .
K1 O1 2.837(3) .
K1 O6 2.842(3) .
K1 O4 2.920(3) .
K1 N1 2.928(3) .
K1 N2 2.966(3) .
N1 C13 1.466(5) .
N1 C7 1.474(5) .
N1 C1 1.476(5) .
C2 O1 1.431(4) .
C2 C1 1.500(5) .
C13 C14 1.521(6) .
N2 C6 1.454(4) .
N2 C12 1.466(5) .
N2 C18 1.472(5) .
O1 C3 1.423(4) .
O2 C4 1.416(4) .
O2 C5 1.417(4) .
O3 C8 1.423(5) .
O3 C9 1.428(5) .
O4 C11 1.418(4) .
O4 C10 1.434(4) .
O5 C14 1.413(4) .
O5 C15 1.427(4) .
O6 C17 1.402(4) .
O6 C16 1.442(4) .
C3 C4 1.499(5) .
C5 C6 1.498(5) .
C7 C8 1.499(6) .
C9 C10 1.476(5) .
C11 C12 1.515(5) .
C15 C16 1.464(5) .
C17 C18 1.505(5) .
K2 O21 2.771(3) .
K2 O24 2.779(3) .
K2 O26 2.781(3) .
K2 O23 2.826(3) .
K2 O25 2.867(3) .
K2 O22 2.925(3) .
K2 N21 2.986(4) .
K2 N22 3.003(3) .
N21 C27 1.456(6) .
N21 C33 1.474(7) .
N21 C21 1.484(6) .
N22 C26 1.445(5) .
N22 C32 1.450(5) .
N22 C38 1.460(5) .
O21 C22 1.380(6) .
O21 C23 1.422(6) .
O22 C25 1.417(5) .
O22 C24 1.431(5) .
O23 C28 1.411(5) .
O23 C29 1.442(5) .
O24 C30 1.412(5) .
O24 C31 1.435(5) .
O25 C34 1.418(5) .
O25 C35 1.434(6) .
O26 C36 1.393(5) .
O26 C37 1.395(5) .
C21 C22 1.481(7) .
C23 C24 1.458(7) .
C25 C26 1.524(6) .
C27 C28 1.498(6) .
C29 C30 1.489(7) .
C31 C32 1.514(6) .
C33 C34 1.505(7) .
C35 C36 1.476(7) .
C37 C38 1.514(6) .
K3A O44A 2.807(10) .
K3A O42A 2.821(10) .
K3A O43A 2.844(10) .
K3A O41A 2.850(11) .
K3A O45A 2.864(10) .
K3A O46A 2.908(11) .
K3A N41A 2.994(10) .
K3A N42A 3.049(10) .
K3A C44A 3.490(17) .
K3A C43A 3.524(15) .
K3A C49A 3.540(12) .
N41A C47A 1.381(14) .
N41A C53A 1.443(13) .
N41A C41A 1.504(14) .
C42A O41A 1.296(12) .
C42A C41A 1.423(14) .
C53A C54A 1.451(15) .
N42A C58A 1.416(14) .
N42A C46A 1.497(14) .
N42A C52A 1.560(13) .
O41A C43A 1.580(15) .
O42A C44A 1.334(13) .
O42A C45A 1.362(12) .
O43A C49A 1.364(12) .
O43A C48A 1.415(14) .
O44A C51A 1.381(13) .
O44A C50A 1.516(12) .
O45A C55A 1.327(14) .
O45A C54A 1.416(13) .
O46A C56A 1.325(13) .
O46A C57A 1.357(13) .
C43A C44A 1.525(16) .
C45A C46A 1.478(15) .
C47A C48A 1.552(15) .
C49A C50A 1.438(14) .
C51A C52A 1.543(14) .
C55A C56A 1.393(13) .
C57A C58A 1.448(15) .
K3B O43B 2.794(10) .
K3B O42B 2.804(10) .
K3B O41B 2.815(10) .
K3B O44B 2.822(11) .
K3B O45B 2.831(11) .
K3B O46B 2.970(10) .
K3B N41B 2.975(11) .
K3B N42B 3.091(11) .
K3B C49B 3.533(11) .
N41B C47B 1.397(13) .
N41B C53B 1.454(14) .
N41B C41B 1.552(14) .
C42B O41B 1.316(12) .
C42B C41B 1.481(14) .
C53B C54B 1.424(15) .
N42B C58B 1.425(14) .
N42B C46B 1.452(14) .
N42B C52B 1.576(14) .
O41B C43B 1.580(14) .
O42B C44B 1.352(14) .
O42B C45B 1.378(12) .
O43B C49B 1.326(11) .
O43B C48B 1.387(13) .
O44B C51B 1.420(13) .
O44B C50B 1.436(13) .
O45B C54B 1.368(13) .
O45B C55B 1.380(13) .
O46B C57B 1.384(13) .
O46B C56B 1.391(15) .
C43B C44B 1.455(15) .
C45B C46B 1.460(15) .
C47B C48B 1.520(14) .
C49B C50B 1.483(14) .
C51B C52B 1.533(15) .
C55B C56B 1.404(15) .
C57B C58B 1.529(15) .
N61 C68 1.372(4) .
N61 C61 1.400(4) .
O61 C62 1.267(4) .
C61 C61 1.386(7) 2_675
C61 C62 1.444(5) .
C62 C63 1.446(5) .
C63 C64 1.392(5) .
C63 C68 1.401(5) .
C64 C65 1.390(5) .
C65 C66 1.379(6) .
C66 C67 1.383(5) .
C67 C68 1.388(5) .
N71 C78 1.374(4) .
N71 C71 1.377(4) .
N72 C86 1.370(4) .
N72 C79 1.385(4) .
O71 C72 1.254(4) .
O72 C80 1.276(4) .
C71 C79 1.400(5) .
C71 C72 1.450(5) .
C72 C73 1.471(5) .
C73 C74 1.394(5) .
C73 C78 1.396(5) .
C74 C75 1.373(5) .
C75 C76 1.375(6) .
C76 C77 1.394(5) .
C77 C78 1.400(5) .
C79 C80 1.413(5) .
C80 C81 1.462(5) .
C81 C82 1.392(5) .
C81 C86 1.396(5) .
C82 C83 1.383(5) .
C83 C84 1.399(5) .
C84 C85 1.374(5) .
C85 C86 1.396(5) .
N91 C98 1.369(5) .
N91 C91 1.388(5) .
N92 C106 1.373(4) .
N92 C99 1.411(4) .
O91 C92 1.238(5) .
O92 C100 1.281(5) .
C91 C99 1.381(5) .
C91 C92 1.455(5) .
C92 C93 1.452(5) .
C93 C94A 1.401(13) .
C93 C94B 1.412(14) .
C93 C98 1.412(6) .
C94A C95A 1.406(13) .
C95A C96A 1.399(14) .
C96A C97 1.392(14) .
C94B C95B 1.408(13) .
C95B C96B 1.394(13) .
C96B C97 1.411(13) .
C97 C98 1.390(6) .
C99 C100 1.408(5) .
C100 C101 1.449(5) .
C101 C102 1.390(5) .
C101 C106 1.408(5) .
C102 C103 1.368(5) .
C103 C104 1.387(6) .
C104 C105 1.382(5) .
C105 C106 1.391(5) .
N111 C111 1.361(5) .
N111 C118 1.370(5) .
N112 C126 1.376(5) .
N112 C119 1.409(5) .
O111 C112 1.240(5) .
O112 C120 1.287(8) .
O113 C120 1.294(10) .
C111 C119 1.384(6) .
C111 C112 1.466(6) .
C112 C113 1.453(6) .
C113 C114 1.395(6) .
C113 C118 1.396(6) .
C114 C115 1.375(6) .
C115 C116 1.382(6) .
C116 C117 1.382(6) .
C117 C118 1.397(6) .
C119 C120 1.411(6) .
C120 C121 1.433(6) .
C121 C126 1.390(6) .
C121 C122 1.411(6) .
C122 C123 1.359(7) .
C123 C124 1.367(7) .
C124 C125 1.394(6) .
C125 C126 1.381(6) .
Cl1 C1S 1.719(3) .
Cl2 C2S 1.715(3) .
C1S C2S 1.3892(15) .
C1S C6S 1.3899(16) .
C2S C3S 1.3879(16) .
C3S C4S 1.3911(16) .
C4S C5S 1.3875(17) .
C5S C6S 1.3893(17) .
Cl3 C11S 1.716(3) .
Cl4 C12S 1.715(3) .
C11S C12S 1.3900 .
C11S C16S 1.3900 .
C12S C13S 1.3900 .
C13S C14S 1.3900 .
C14S C15S 1.3900 .
C15S C16S 1.3900 .
Cl5 C21S 1.718(3) .
Cl6 C22S 1.713(3) .
C21S C22S 1.3900 .
C21S C26S 1.3900 .
C22S C23S 1.3900 .
C23S C24S 1.3900 .
C24S C25S 1.3900 .
C25S C26S 1.3900 .
Cl7 C31S 1.718(3) .
Cl8 C32S 1.718(3) .
C31S C32S 1.3900 .
C31S C36S 1.3900 .
C32S C33S 1.3900 .
C33S C34S 1.3900 .
C34S C35S 1.3900 .
C35S C36S 1.3900 .
Cl9 C41S 1.719(3) .
Cl10 C42S 1.717(3) .
C41S C42S 1.3900 .
C41S C46S 1.3900 .
C42S C43S 1.3900 .
C43S C44S 1.3900 .
C44S C45S 1.3900 .
C45S C46S 1.3900 .
Cl11 C51S 1.721(3) .
Cl12 C52S 1.716(3) .
C51S C52S 1.3900 .
C51S C56S 1.3900 .
C52S C53S 1.3900 .
C53S C54S 1.3900 .
C54S C55S 1.3900 .
C55S C56S 1.3900 .
Cl13 C61S 1.717(3) .
Cl14 C62S 1.715(3) .
C61S C62S 1.3900 .
C61S C66S 1.3900 .
C62S C63S 1.3900 .
C63S C64S 1.3900 .
C64S C65S 1.3900 .
C65S C66S 1.3900 .
Cl15 C71S 1.723(3) .
Cl15 C76S 2.22(2) 2_676
Cl15 Cl15 2.30(2) 2_676
Cl16 C72S 1.717(3) .
C71S C72S 1.3900 .
C71S C76S 1.3900 .
C72S C73S 1.3900 .
C73S C74S 1.3900 .
C74S C75S 1.3900 .
C75S C76S 1.3900 .
