#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/16/4311613.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_4311613
loop_
_publ_author_name
'Joseph M. Mahoney'
'Gayathri U. Nawaratna'
'Alicia M. Beatty'
'Peter J. Duggan'
'Bradley D. Smith'
_publ_section_title
;
 Transport of Alkali Halides through a Liquid Organic Membrane Containing
 a Ditopic Salt-Binding Receptor
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5902
_journal_page_last               5907
_journal_paper_doi               10.1021/ic0494859
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C39.2 H52.4 Br K N4 O7.25'
_chemical_formula_weight         814.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 103.992(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.685(6)
_cell_length_b                   13.290(4)
_cell_length_c                   27.755(7)
_cell_measurement_temperature    170(2)
_cell_volume                     8119(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2222
_diffrn_reflns_av_sigmaI/netI    0.2459
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            53537
_diffrn_reflns_theta_full        22.79
_diffrn_reflns_theta_max         22.79
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    1.167
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.593
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             3421
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.315
_refine_diff_density_min         -0.972
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     882
_refine_ls_number_reflns         10991
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1925
_refine_ls_R_factor_gt           0.0735
_refine_ls_shift/su_max          0.343
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0418P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1583
_refine_ls_wR_factor_ref         0.1809
_reflns_number_gt                4152
_reflns_number_total             10991
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0494859si20040421_094024_2.cif
_cod_data_source_block           compound_1_KBr
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        8120(4)
_cod_original_formula_sum        'C39.20 H52.40 Br K N4 O7.25'
_cod_database_code               4311613
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-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
K1 K 0.50294(12) 0.22170(18) 0.18925(9) 0.0441(7) Uani 1 1 d . . .
Br1 Br 0.57475(5) 0.17152(10) 0.29652(4) 0.0467(4) Uani 1 1 d . . .
O1 O 0.3924(4) 0.3042(6) 0.1606(3) 0.063(3) Uani 1 1 d . . .
N1 N 0.5953(4) 0.2725(7) 0.1292(4) 0.039(3) Uani 1 1 d . . .
C1 C 0.3939(6) 0.4082(9) 0.1522(5) 0.069(4) Uani 1 1 d . . .
H1A H 0.4131 0.4452 0.1816 0.083 Uiso 1 1 d R . .
H1B H 0.3527 0.4315 0.1415 0.083 Uiso 1 1 d R . .
K2 K 0.02370(12) 0.29824(17) -0.30170(10) 0.0470(8) Uani 1 1 d . . .
Br2 Br 0.14006(5) 0.32851(9) -0.20916(4) 0.0435(4) Uani 1 1 d . . .
O2 O 0.4897(4) 0.3941(5) 0.1325(3) 0.048(2) Uani 1 1 d . . .
N2 N 0.3746(4) 0.1427(6) 0.2371(3) 0.036(2) Uani 1 1 d . . .
C2 C 0.4294(5) 0.4304(9) 0.1148(5) 0.055(4) Uani 1 1 d . . .
H2A H 0.4294 0.5020 0.1076 0.066 Uiso 1 1 d R . .
H2B H 0.4094 0.3955 0.0850 0.066 Uiso 1 1 d R . .
O3 O 0.5349(3) 0.0820(5) 0.1354(3) 0.044(2) Uani 1 1 d . . .
N3 N 0.7064(4) 0.2877(6) 0.3250(4) 0.040(3) Uani 1 1 d . . .
H3 H 0.6670 0.2491 0.3208 0.048 Uiso 1 1 d R . .
C3 C 0.5230(5) 0.4139(8) 0.0967(4) 0.050(3) Uani 1 1 d . . .
H3B H 0.5226 0.4857 0.0901 0.061 Uiso 1 1 d R . .
H3C H 0.5033 0.3793 0.0668 0.061 Uiso 1 1 d R . .
O4 O 0.4589(3) 0.0128(5) 0.1956(3) 0.038(2) Uani 1 1 d . . .
N4 N 0.5272(4) 0.2084(6) 0.4021(3) 0.039(3) Uani 1 1 d . . .
H4 H 0.5432 0.2115 0.3728 0.047 Uiso 1 1 d R . .
C4 C 0.5872(5) 0.3778(8) 0.1149(4) 0.042(3) Uani 1 1 d . . .
H4A H 0.6077 0.3889 0.0888 0.050 Uiso 1 1 d R . .
H4B H 0.6071 0.4192 0.1425 0.050 Uiso 1 1 d R . .
O5 O 0.7957(4) 0.3287(6) 0.3827(3) 0.063(3) Uani 1 1 d . . .
C5 C 0.5665(6) 0.2059(9) 0.0869(4) 0.054(4) Uani 1 1 d . . .
H5A H 0.5862 0.2166 0.0603 0.064 Uiso 1 1 d R . .
H5B H 0.5250 0.2270 0.0755 0.064 Uiso 1 1 d R . .
O6 O 0.5534(3) 0.1687(6) 0.4849(3) 0.054(2) Uani 1 1 d . . .
C6 C 0.5665(5) 0.0995(8) 0.0974(4) 0.047(3) Uani 1 1 d . . .
H6A H 0.5465 0.0616 0.0685 0.056 Uiso 1 1 d R . .
H6B H 0.6078 0.0763 0.1075 0.056 Uiso 1 1 d R . .
C7 C 0.5284(5) -0.0183(9) 0.1445(5) 0.053(4) Uani 1 1 d . . .
H7A H 0.5655 -0.0522 0.1432 0.063 Uiso 1 1 d R . .
H7B H 0.4958 -0.0487 0.1203 0.063 Uiso 1 1 d R . .
C8 C 0.5125(6) -0.0372(9) 0.1930(5) 0.062(4) Uani 1 1 d . . .
H8A H 0.5095 -0.1082 0.2005 0.074 Uiso 1 1 d R . .
H8B H 0.5455 -0.0084 0.2174 0.074 Uiso 1 1 d R . .
C9 C 0.4441(6) -0.0064(8) 0.2419(5) 0.057(4) Uani 1 1 d . . .
H9A H 0.4729 0.0293 0.2671 0.069 Uiso 1 1 d R . .
H9B H 0.4477 -0.0778 0.2495 0.069 Uiso 1 1 d R . .
C10 C 0.3841(5) 0.0340(8) 0.2433(4) 0.048(3) Uani 1 1 d . . .
H10A H 0.3554 -0.0018 0.2180 0.057 Uiso 1 1 d R . .
H10B H 0.3758 0.0167 0.2747 0.057 Uiso 1 1 d R . .
C11 C 0.3441(5) 0.1645(9) 0.1849(4) 0.042(3) Uani 1 1 d . . .
H11A H 0.3041 0.1360 0.1798 0.051 Uiso 1 1 d R . .
H11B H 0.3649 0.1289 0.1636 0.051 Uiso 1 1 d R . .
C12 C 0.3385(6) 0.2720(9) 0.1707(5) 0.056(4) Uani 1 1 d . . .
H12A H 0.3093 0.2802 0.1396 0.068 Uiso 1 1 d R . .
H12B H 0.3254 0.3115 0.1953 0.068 Uiso 1 1 d R . .
C13 C 0.6618(5) 0.2510(8) 0.1451(4) 0.044(3) Uani 1 1 d . . .
H13A H 0.6800 0.2680 0.1183 0.053 Uiso 1 1 d R . .
H13B H 0.6673 0.1792 0.1513 0.053 Uiso 1 1 d R . .
C14 C 0.6935(5) 0.3077(9) 0.1907(5) 0.040(3) Uani 1 1 d . . .
C15 C 0.7285(6) 0.3890(10) 0.1898(5) 0.049(4) Uani 1 1 d . . .
H15A H 0.7333 0.4128 0.1582 0.059 Uiso 1 1 d R . .
C16 C 0.7597(5) 0.4372(9) 0.2324(6) 0.048(4) Uani 1 1 d . . .
H16A H 0.7849 0.4951 0.2302 0.058 Uiso 1 1 d R . .
C17 C 0.7559(5) 0.4048(8) 0.2779(5) 0.040(3) Uani 1 1 d . . .
H17A H 0.7780 0.4371 0.3078 0.048 Uiso 1 1 d R . .
C18 C 0.7182(5) 0.3234(9) 0.2796(4) 0.035(3) Uani 1 1 d . . .
C19 C 0.6888(5) 0.2745(8) 0.2375(5) 0.037(3) Uani 1 1 d . . .
H19A H 0.6633 0.2171 0.2396 0.045 Uiso 1 1 d R . .
C20 C 0.7435(6) 0.2905(8) 0.3713(5) 0.043(3) Uani 1 1 d . . .
N21 N -0.0874(4) 0.3708(8) -0.2535(5) 0.063(3) Uani 1 1 d . . .
O21 O -0.0158(5) 0.4885(6) -0.3092(4) 0.070(3) Uani 1 1 d . . .
C21 C 0.7175(6) 0.2380(8) 0.4114(4) 0.040(3) Uani 1 1 d . . .
N22 N 0.1046(4) 0.2288(7) -0.3810(3) 0.048(3) Uani 1 1 d . . .
O22 O -0.0635(4) 0.1662(6) -0.2851(3) 0.056(2) Uani 1 1 d . . .
C22 C 0.7553(5) 0.1699(8) 0.4441(4) 0.041(3) Uani 1 1 d . . .
H22A H 0.7975 0.1660 0.4437 0.049 Uiso 1 1 d R . .
N23 N 0.2360(4) 0.1234(6) -0.2052(3) 0.029(2) Uani 1 1 d . . .
H23 H 0.2102 0.1751 -0.2013 0.035 Uiso 1 1 d R . .
O23 O -0.0063(4) 0.1422(6) -0.3654(3) 0.056(2) Uani 1 1 d . . .
C23 C 0.7337(5) 0.1109(8) 0.4771(4) 0.033(3) Uani 1 1 d . . .
N24 N 0.0943(4) 0.2669(6) -0.1005(3) 0.040(3) Uani 1 1 d . . .
H24 H 0.1081 0.2796 -0.1264 0.048 Uiso 1 1 d R . .
O24 O 0.0782(6) 0.4365(7) -0.3577(4) 0.104(4) Uani 1 1 d . . .
C24 C 0.6730(5) 0.1219(8) 0.4768(4) 0.037(3) Uani 1 1 d . . .
H24A H 0.6573 0.0837 0.5005 0.045 Uiso 1 1 d R . .
O25 O 0.1207(4) 0.2276(7) -0.0182(3) 0.072(3) Uani 1 1 d . . .
C25 C 0.6346(5) 0.1881(8) 0.4458(4) 0.037(3) Uani 1 1 d . . .
O26 O 0.3073(4) 0.0127(6) -0.1621(3) 0.069(3) Uani 1 1 d . . .
C26 C 0.6569(5) 0.2462(8) 0.4111(4) 0.036(3) Uani 1 1 d . . .
H26A H 0.6310 0.2919 0.3885 0.043 Uiso 1 1 d R . .
C27 C 0.5675(5) 0.1890(9) 0.4458(5) 0.043(3) Uani 1 1 d . . .
C28 C 0.4633(5) 0.1970(7) 0.3904(4) 0.032(3) Uani 1 1 d . . .
C29 C 0.4298(5) 0.1915(8) 0.4268(4) 0.041(3) Uani 1 1 d . . .
H29A H 0.4495 0.1932 0.4614 0.050 Uiso 1 1 d R . .
C30 C 0.3677(6) 0.1750(9) 0.4107(5) 0.050(3) Uani 1 1 d . . .
H30A H 0.3442 0.1721 0.4352 0.060 Uiso 1 1 d R . .
C31 C 0.3387(5) 0.1688(8) 0.3616(4) 0.040(3) Uani 1 1 d . . .
H31A H 0.2958 0.1559 0.3521 0.048 Uiso 1 1 d R . .
C32 C 0.3711(5) 0.1777(8) 0.3254(4) 0.037(3) Uani 1 1 d . . .
C33 C 0.4333(5) 0.1940(7) 0.3403(4) 0.033(3) Uani 1 1 d . . .
H33A H 0.4563 0.1996 0.3155 0.040 Uiso 1 1 d R . .
C34 C 0.3389(5) 0.1809(9) 0.2708(4) 0.043(3) Uani 1 1 d . . .
H34A H 0.3021 0.1421 0.2663 0.051 Uiso 1 1 d R . .
H34B H 0.3281 0.2501 0.2613 0.051 Uiso 1 1 d R . .
C35 C 0.7714(5) 0.0298(8) 0.5094(4) 0.038(3) Uani 1 1 d . . .
C36 C 0.7437(5) -0.0736(8) 0.4921(4) 0.048(3) Uani 1 1 d . . .
H36A H 0.7450 -0.0856 0.4583 0.058 Uiso 1 1 d R . .
H36B H 0.7675 -0.1245 0.5130 0.058 Uiso 1 1 d R . .
H36C H 0.7024 -0.0770 0.4951 0.058 Uiso 1 1 d R . .
C37 C 0.7692(5) 0.0452(9) 0.5638(4) 0.057(4) Uani 1 1 d . . .
H37A H 0.7853 0.1112 0.5744 0.069 Uiso 1 1 d R . .
H37B H 0.7278 0.0412 0.5665 0.069 Uiso 1 1 d R . .
H37C H 0.7928 -0.0062 0.5843 0.069 Uiso 1 1 d R . .
C38 C 0.8390(5) 0.0321(9) 0.5071(4) 0.056(4) Uani 1 1 d . . .
H38A H 0.8422 0.0216 0.4736 0.067 Uiso 1 1 d R . .
H38B H 0.8559 0.0973 0.5186 0.067 Uiso 1 1 d R . .
H38C H 0.8608 -0.0206 0.5279 0.067 Uiso 1 1 d R . .
C41 C 0.0127(8) 0.5640(11) -0.3320(6) 0.096(6) Uani 1 1 d . . .
H41A H 0.0123 0.6292 -0.3164 0.115 Uiso 1 1 d R . .
H41B H -0.0065 0.5713 -0.3666 0.115 Uiso 1 1 d R . .
C42 C 0.0758(8) 0.5268(11) -0.3296(6) 0.098(6) Uani 1 1 d . . .
H42A H 0.0988 0.5767 -0.3427 0.118 Uiso 1 1 d R . .
H42B H 0.0945 0.5172 -0.2951 0.118 Uiso 1 1 d R . .
C43A C 0.1508(10) 0.3978(16) -0.3481(8) 0.037(6) Uiso 0.50 1 d P . .
C43 C 0.1006(17) 0.412(3) -0.3905(16) 0.121(14) Uiso 0.50 1 d P . .
C44A C 0.1482(8) 0.3082(14) -0.3818(7) 0.015(5) Uiso 0.50 1 d P . .
C44 C 0.0764(15) 0.318(3) -0.4181(13) 0.111(11) Uiso 0.50 1 d P . .
C45 C 0.0760(13) 0.143(2) -0.4100(11) 0.078(9) Uiso 0.50 1 d P . .
C45A C 0.0466(10) 0.2360(16) -0.4170(8) 0.031(6) Uiso 0.50 1 d P . .
C46 C 0.0010(5) 0.1506(9) -0.4156(5) 0.057(4) Uiso 1 1 d . . .
C47 C -0.0606(6) 0.0911(9) -0.3653(5) 0.061(4) Uani 1 1 d . . .
H47A H -0.0629 0.0272 -0.3825 0.073 Uiso 1 1 d R . .
H47B H -0.0941 0.1328 -0.3819 0.073 Uiso 1 1 d R . .
C48 C -0.0625(6) 0.0756(10) -0.3110(5) 0.071(4) Uani 1 1 d . . .
H48A H -0.0989 0.0387 -0.3105 0.085 Uiso 1 1 d R . .
H48B H -0.0285 0.0348 -0.2946 0.085 Uiso 1 1 d R . .
C49 C -0.1208(7) 0.2082(11) -0.2969(6) 0.086(5) Uani 1 1 d . . .
H49A H -0.1527 0.1586 -0.3006 0.103 Uiso 1 1 d R . .
H49B H -0.1256 0.2447 -0.3276 0.103 Uiso 1 1 d R . .
C50 C -0.1260(6) 0.2827(11) -0.2572(6) 0.084(5) Uani 1 1 d . . .
H50A H -0.1669 0.3063 -0.2612 0.101 Uiso 1 1 d R . .
H50B H -0.1149 0.2464 -0.2263 0.101 Uiso 1 1 d R . .
C51 C -0.1105(6) 0.4368(14) -0.2977(6) 0.097(6) Uani 1 1 d . . .
H51A H -0.1492 0.4642 -0.2960 0.116 Uiso 1 1 d R . .
H51B H -0.1166 0.3958 -0.3271 0.116 Uiso 1 1 d R . .
C52 C -0.0700(8) 0.5241(11) -0.3037(6) 0.091(6) Uani 1 1 d . . .
H52A H -0.0880 0.5650 -0.3320 0.110 Uiso 1 1 d R . .
H52B H -0.0632 0.5665 -0.2747 0.110 Uiso 1 1 d R . .
C53 C 0.1699(13) 0.234(2) -0.3783(10) 0.065(8) Uiso 0.50 1 d P . .
C53A C 0.1313(9) 0.1232(14) -0.3851(7) 0.024(5) Uiso 0.50 1 d P . .
C54 C 0.1931(12) 0.147(2) -0.3388(10) 0.054(9) Uiso 0.50 1 d P . .
C54A C 0.1865(10) 0.0940(18) -0.3431(8) 0.018(6) Uiso 0.50 1 d P . .
C55 C 0.2183(15) 0.051(2) -0.3564(12) 0.039(11) Uiso 0.50 1 d P . .
C55A C 0.2255(14) 0.020(2) -0.3493(13) 0.030(9) Uiso 0.50 1 d P . .
C56 C 0.2539(13) -0.0107(19) -0.3161(11) 0.017(8) Uiso 0.50 1 d P . .
C56A C 0.2727(15) -0.026(2) -0.3149(13) 0.054(13) Uiso 0.50 1 d P . .
C57 C 0.2604(12) 0.0149(18) -0.2672(10) 0.010(7) Uiso 0.50 1 d P . .
C57A C 0.2779(15) 0.003(3) -0.2585(13) 0.056(13) Uiso 0.50 1 d P . .
C58 C 0.2350(5) 0.0916(8) -0.2545(4) 0.031(3) Uiso 1 1 d . . .
C59 C 0.1996(12) 0.173(2) -0.2880(10) 0.046(9) Uiso 0.50 1 d P . .
C59A C 0.1928(9) 0.1298(17) -0.2935(8) 0.010(5) Uiso 0.50 1 d P . .
C60 C 0.2686(5) 0.0794(9) -0.1635(4) 0.034(3) Uani 1 1 d . . .
C61 C 0.2562(5) 0.1138(7) -0.1141(4) 0.026(3) Uani 1 1 d . . .
C62 C 0.2987(5) 0.0901(8) -0.0703(4) 0.032(3) Uani 1 1 d . . .
H62A H 0.3362 0.0580 -0.0722 0.039 Uiso 1 1 d R . .
C63 C 0.2895(5) 0.1134(8) -0.0241(4) 0.044(3) Uani 1 1 d . . .
C64 C 0.2344(5) 0.1590(8) -0.0231(4) 0.040(3) Uani 1 1 d . . .
H64A H 0.2264 0.1739 0.0086 0.048 Uiso 1 1 d R . .
C65 C 0.1903(5) 0.1847(8) -0.0660(4) 0.032(3) Uani 1 1 d . . .
C66 C 0.2020(5) 0.1614(7) -0.1123(4) 0.032(3) Uani 1 1 d . . .
H66A H 0.1724 0.1777 -0.1422 0.039 Uiso 1 1 d R . .
C67 C 0.1309(5) 0.2264(8) -0.0595(5) 0.041(3) Uani 1 1 d . . .
C68 C 0.0328(5) 0.2999(8) -0.1065(5) 0.042(3) Uani 1 1 d . . .
C69 C 0.0019(6) 0.2837(11) -0.0697(6) 0.092(6) Uani 1 1 d . . .
H69A H 0.0215 0.2511 -0.0391 0.110 Uiso 1 1 d R . .
C70 C -0.0581(7) 0.3128(14) -0.0798(6) 0.117(7) Uani 1 1 d . . .
H70A H -0.0810 0.3004 -0.0554 0.140 Uiso 1 1 d R . .
C71 C -0.0863(7) 0.3586(11) -0.1230(7) 0.090(6) Uani 1 1 d . . .
H71A H -0.1280 0.3789 -0.1283 0.108 Uiso 1 1 d R . .
C72 C -0.0572(7) 0.3732(10) -0.1603(6) 0.062(4) Uani 1 1 d . . .
C73 C 0.0037(5) 0.3413(8) -0.1503(5) 0.044(3) Uani 1 1 d . . .
H73A H 0.0258 0.3523 -0.1754 0.053 Uiso 1 1 d R . .
C74 C -0.0875(6) 0.4286(11) -0.2071(6) 0.089(5) Uani 1 1 d . . .
H74A H -0.1283 0.4465 -0.2063 0.106 Uiso 1 1 d R . .
H74B H -0.0653 0.4908 -0.2077 0.106 Uiso 1 1 d R . .
C75 C 0.3355(6) 0.0846(10) 0.0242(4) 0.051(4) Uani 1 1 d . . .
C76 C 0.3064(6) 0.0348(9) 0.0617(5) 0.079(5) Uani 1 1 d . . .
H76A H 0.2758 0.0797 0.0682 0.095 Uiso 1 1 d R . .
H76B H 0.2879 -0.0275 0.0475 0.095 Uiso 1 1 d R . .
H76C H 0.3356 0.0202 0.0921 0.095 Uiso 1 1 d R . .
C77 C 0.3655(5) 0.1841(10) 0.0470(4) 0.079(5) Uani 1 1 d . . .
H77A H 0.3353 0.2301 0.0534 0.095 Uiso 1 1 d R . .
H77B H 0.3945 0.1694 0.0775 0.095 Uiso 1 1 d R . .
H77C H 0.3858 0.2148 0.0241 0.095 Uiso 1 1 d R . .
C78 C 0.3839(6) 0.0127(13) 0.0156(5) 0.124(7) Uani 1 1 d . . .
H78A H 0.3651 -0.0496 0.0017 0.149 Uiso 1 1 d R . .
H78B H 0.4042 0.0438 -0.0073 0.149 Uiso 1 1 d R . .
H78C H 0.4129 -0.0016 0.0461 0.149 Uiso 1 1 d R . .
O1S O -0.2157 0.3525 -0.4308 0.080 Uiso 0.60 1 d P . .
O2S O -0.1636 0.4116 -0.4784 0.080 Uiso 0.60 1 d P . .
C1S C -0.1708 0.3537 -0.4412 0.080 Uiso 0.60 1 d P . .
C2S C -0.1178 0.3131 -0.4165 0.080 Uiso 0.60 1 d P . .
C3S C -0.1409 0.3917 -0.5177 0.080 Uiso 0.60 1 d P . .
C4S C -0.0850 0.4656 -0.4803 0.080 Uiso 0.60 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
_geom_angle_publ_flag
O3 K1 O1 119.6(3) . . ?
O3 K1 O2 105.8(2) . . ?
O1 K1 O2 61.6(2) . . ?
O3 K1 O4 60.7(2) . . ?
O1 K1 O4 95.5(2) . . ?
O2 K1 O4 145.0(2) . . ?
O3 K1 N1 61.3(2) . . ?
O1 K1 N1 117.7(3) . . ?
O2 K1 N1 59.8(2) . . ?
O4 K1 N1 121.6(2) . . ?
O3 K1 Br1 104.15(18) . . ?
O1 K1 Br1 127.6(2) . . ?
O2 K1 Br1 133.41(19) . . ?
O4 K1 Br1 81.29(15) . . ?
N1 K1 Br1 107.6(2) . . ?
O3 K1 C8 43.9(2) . . ?
O1 K1 C8 117.7(3) . . ?
O2 K1 C8 147.6(3) . . ?
O4 K1 C8 23.8(2) . . ?
N1 K1 C8 101.0(3) . . ?
Br1 K1 C8 75.0(2) . . ?
O3 K1 C1 128.1(3) . . ?
O1 K1 C1 21.8(2) . . ?
O2 K1 C1 42.8(3) . . ?
O4 K1 C1 117.3(3) . . ?
N1 K1 C1 102.3(3) . . ?
Br1 K1 C1 127.4(2) . . ?
C8 K1 C1 139.1(3) . . ?
O3 K1 C5 42.2(2) . . ?
O1 K1 C5 109.0(3) . . ?
O2 K1 C5 66.0(2) . . ?
O4 K1 C5 101.7(2) . . ?
N1 K1 C5 25.2(2) . . ?
Br1 K1 C5 123.0(2) . . ?
C8 K1 C5 86.0(3) . . ?
C1 K1 C5 101.9(3) . . ?
O3 K1 C7 19.3(2) . . ?
O1 K1 C7 119.2(3) . . ?
O2 K1 C7 123.8(3) . . ?
O4 K1 C7 42.3(2) . . ?
N1 K1 C7 79.4(3) . . ?
Br1 K1 C7 92.9(2) . . ?
C8 K1 C7 24.8(2) . . ?
C1 K1 C7 135.0(3) . . ?
C5 K1 C7 61.5(3) . . ?
C12 O1 C1 113.3(9) . . ?
C12 O1 K1 128.6(7) . . ?
C1 O1 K1 113.2(7) . . ?
C4 N1 C13 108.4(9) . . ?
C4 N1 C5 110.9(9) . . ?
C13 N1 C5 109.7(9) . . ?
C4 N1 K1 107.7(6) . . ?
C13 N1 K1 125.0(6) . . ?
C5 N1 K1 94.1(6) . . ?
O1 C1 C2 110.5(10) . . ?
O1 C1 K1 45.0(5) . . ?
C2 C1 K1 83.2(7) . . ?
O21 K2 O23 130.4(3) . . ?
O21 K2 O22 111.9(3) . . ?
O23 K2 O22 62.9(3) . . ?
O21 K2 O24 62.2(3) . . ?
O23 K2 O24 102.2(3) . . ?
O22 K2 O24 156.2(3) . . ?
O21 K2 Br2 98.0(2) . . ?
O23 K2 Br2 130.05(19) . . ?
O22 K2 Br2 115.22(19) . . ?
O24 K2 Br2 88.5(2) . . ?
O21 K2 N21 58.4(3) . . ?
O23 K2 N21 113.3(3) . . ?
O22 K2 N21 57.7(3) . . ?
O24 K2 N21 120.5(3) . . ?
Br2 K2 N21 101.5(2) . . ?
O21 K2 N22 116.1(3) . . ?
O23 K2 N22 56.3(2) . . ?
O22 K2 N22 117.8(3) . . ?
O24 K2 N22 55.9(3) . . ?
Br2 K2 N22 94.91(18) . . ?
N21 K2 N22 163.2(3) . . ?
O21 K2 C42 43.0(4) . . ?
O23 K2 C42 125.5(3) . . ?
O22 K2 C42 154.5(4) . . ?
O24 K2 C42 24.6(3) . . ?
Br2 K2 C42 79.0(3) . . ?
N21 K2 C42 100.0(4) . . ?
N22 K2 C42 79.6(4) . . ?
O21 K2 C45A 106.0(4) . . ?
O23 K2 C45A 44.2(4) . . ?
O22 K2 C45A 106.0(4) . . ?
O24 K2 C45A 58.2(4) . . ?
Br2 K2 C45A 119.2(4) . . ?
N21 K2 C45A 138.7(4) . . ?
N22 K2 C45A 24.6(4) . . ?
C42 K2 C45A 82.3(5) . . ?
O21 K2 C49 91.5(3) . . ?
O23 K2 C49 71.0(3) . . ?
O22 K2 C49 21.3(3) . . ?
O24 K2 C49 139.8(4) . . ?
Br2 K2 C49 126.9(3) . . ?
N21 K2 C49 43.0(3) . . ?
N22 K2 C49 126.8(3) . . ?
C42 K2 C49 133.4(4) . . ?
C45A K2 C49 107.6(4) . . ?
O21 K2 C48 128.2(3) . . ?
O23 K2 C48 42.2(3) . . ?
O22 K2 C48 21.9(3) . . ?
O24 K2 C48 143.3(3) . . ?
Br2 K2 C48 119.7(2) . . ?
N21 K2 C48 79.0(3) . . ?
N22 K2 C48 96.0(3) . . ?
C42 K2 C48 161.3(4) . . ?
C45A K2 C48 86.4(4) . . ?
C49 K2 C48 38.0(3) . . ?
C3 O2 C2 109.2(9) . . ?
C3 O2 K1 123.7(6) . . ?
C2 O2 K1 116.3(6) . . ?
C10 N2 C34 110.8(9) . . ?
C10 N2 C11 109.2(9) . . ?
C34 N2 C11 111.0(8) . . ?
O2 C2 C1 109.2(10) . . ?
C7 O3 C6 112.9(9) . . ?
C7 O3 K1 122.1(7) . . ?
C6 O3 K1 124.6(6) . . ?
C20 N3 C18 128.3(10) . . ?
O2 C3 C4 110.2(9) . . ?
C8 O4 C9 110.8(8) . . ?
C8 O4 K1 97.6(6) . . ?
C9 O4 K1 112.1(6) . . ?
C27 N4 C28 128.0(10) . . ?
N1 C4 C3 116.5(10) . . ?
C6 C5 N1 116.4(10) . . ?
C6 C5 K1 82.8(7) . . ?
N1 C5 K1 60.7(6) . . ?
O3 C6 C5 109.4(9) . . ?
O3 C7 C8 113.0(10) . . ?
O3 C7 K1 38.7(5) . . ?
C8 C7 K1 74.9(6) . . ?
O4 C8 C7 111.5(10) . . ?
O4 C8 K1 58.6(5) . . ?
C7 C8 K1 80.3(7) . . ?
O4 C9 C10 112.3(10) . . ?
N2 C10 C9 117.8(10) . . ?
N2 C11 C12 116.2(10) . . ?
O1 C12 C11 109.2(10) . . ?
N1 C13 C14 113.4(9) . . ?
C15 C14 C19 116.7(12) . . ?
C15 C14 C13 123.5(12) . . ?
C19 C14 C13 119.8(11) . . ?
C14 C15 C16 122.6(12) . . ?
C17 C16 C15 121.1(12) . . ?
C16 C17 C18 117.2(12) . . ?
C19 C18 C17 121.4(11) . . ?
C19 C18 N3 116.2(11) . . ?
C17 C18 N3 122.4(11) . . ?
C18 C19 C14 121.0(11) . . ?
O5 C20 N3 125.5(11) . . ?
O5 C20 C21 120.1(12) . . ?
N3 C20 C21 114.3(11) . . ?
C50 N21 C74 110.4(12) . . ?
C50 N21 C51 109.2(12) . . ?
C74 N21 C51 109.3(11) . . ?
C50 N21 K2 104.1(7) . . ?
C74 N21 K2 131.6(8) . . ?
C51 N21 K2 89.4(8) . . ?
C52 O21 C41 109.0(11) . . ?
C52 O21 K2 128.0(9) . . ?
C41 O21 K2 121.5(9) . . ?
C26 C21 C22 120.2(11) . . ?
C26 C21 C20 120.9(11) . . ?
C22 C21 C20 118.3(11) . . ?
C45A N22 C45 57.3(13) . . ?
C45A N22 C44A 116.8(13) . . ?
C45 N22 C44A 140.9(15) . . ?
C45A N22 C53 140.3(15) . . ?
C45 N22 C53 111.9(17) . . ?
C44A N22 C53 44.3(11) . . ?
C45A N22 C53A 108.4(13) . . ?
C45 N22 C53A 51.6(12) . . ?
C44A N22 C53A 112.2(12) . . ?
C53 N22 C53A 68.5(13) . . ?
C45A N22 C44 49.7(13) . . ?
C45 N22 C44 99.8(18) . . ?
C44A N22 C44 67.5(15) . . ?
C53 N22 C44 104.0(17) . . ?
C53A N22 C44 136.9(16) . . ?
C45A N22 K2 83.3(9) . . ?
C45 N22 K2 109.9(13) . . ?
C44A N22 K2 107.2(8) . . ?
C53 N22 K2 131.8(12) . . ?
C53A N22 K2 126.3(8) . . ?
C44 N22 K2 91.2(12) . . ?
C49 O22 C48 110.8(10) . . ?
C49 O22 K2 112.0(8) . . ?
C48 O22 K2 111.0(7) . . ?
C23 C22 C21 122.1(11) . . ?
C60 N23 C58 125.0(9) . . ?
C47 O23 C46 110.0(9) . . ?
C47 O23 K2 116.9(7) . . ?
C46 O23 K2 120.1(7) . . ?
C22 C23 C24 116.7(11) . . ?
C22 C23 C35 123.4(10) . . ?
C24 C23 C35 119.6(10) . . ?
C67 N24 C68 127.1(10) . . ?
C43 O24 C42 136(2) . . ?
C43 O24 C43A 57(2) . . ?
C42 O24 C43A 109.5(13) . . ?
C43 O24 K2 124(2) . . ?
C42 O24 K2 99.4(8) . . ?
C43A O24 K2 104.6(8) . . ?
C23 C24 C25 123.2(11) . . ?
C24 C25 C26 119.6(10) . . ?
C24 C25 C27 119.0(11) . . ?
C26 C25 C27 121.0(11) . . ?
C21 C26 C25 118.1(10) . . ?
O6 C27 N4 124.5(11) . . ?
O6 C27 C25 118.1(11) . . ?
N4 C27 C25 117.4(11) . . ?
C33 C28 C29 119.8(10) . . ?
C33 C28 N4 117.2(10) . . ?
C29 C28 N4 122.9(10) . . ?
C30 C29 C28 117.4(10) . . ?
C31 C30 C29 122.5(11) . . ?
C30 C31 C32 120.5(11) . . ?
C31 C32 C33 118.3(10) . . ?
C31 C32 C34 121.2(10) . . ?
C33 C32 C34 120.2(10) . . ?
C32 C33 C28 121.2(10) . . ?
N2 C34 C32 114.9(9) . . ?
C23 C35 C37 109.6(9) . . ?
C23 C35 C36 108.7(9) . . ?
C37 C35 C36 108.4(9) . . ?
C23 C35 C38 112.5(9) . . ?
C37 C35 C38 107.8(9) . . ?
C36 C35 C38 109.8(9) . . ?
O21 C41 C42 106.2(11) . . ?
O24 C42 C41 114.3(14) . . ?
O24 C42 K2 56.0(6) . . ?
C41 C42 K2 85.7(8) . . ?
C43 C43A C44A 72(2) . . ?
C43 C43A O24 44.0(17) . . ?
C44A C43A O24 104.7(15) . . ?
O24 C43 C43A 79(3) . . ?
O24 C43 C44 117(3) . . ?
C43A C43 C44 116(3) . . ?
O24 C43 C44A 119(3) . . ?
C43A C43 C44A 55.8(17) . . ?
C44 C43 C44A 63(2) . . ?
C53 C44A N22 68.6(17) . . ?
C53 C44A C43A 135(2) . . ?
N22 C44A C43A 119.4(15) . . ?
C53 C44A C44 118(2) . . ?
N22 C44A C44 60.5(14) . . ?
C43A C44A C44 101.1(18) . . ?
C53 C44A C43 168(3) . . ?
N22 C44A C43 100.1(16) . . ?
C43A C44A C43 52.3(17) . . ?
C44 C44A C43 51.5(16) . . ?
C45A C44 C43 145(3) . . ?
C45A C44 N22 58.9(18) . . ?
C43 C44 N22 104(3) . . ?
C45A C44 C44A 110(3) . . ?
C43 C44 C44A 65(2) . . ?
N22 C44 C44A 52.0(12) . . ?
C53A C45 C45A 129(3) . . ?
C53A C45 N22 68.0(17) . . ?
C45A C45 N22 61.4(15) . . ?
C53A C45 C46 152(2) . . ?
C45A C45 C46 59.6(15) . . ?
N22 C45 C46 108.4(19) . . ?
C44 C45A C45 121(2) . . ?
C44 C45A N22 71.3(18) . . ?
C45 C45A N22 61.3(15) . . ?
C44 C45A C46 169(2) . . ?
C45 C45A C46 69.4(16) . . ?
N22 C45A C46 115.8(15) . . ?
C44 C45A K2 90.9(18) . . ?
C45 C45A K2 104.8(16) . . ?
N22 C45A K2 72.1(9) . . ?
C46 C45A K2 84.3(9) . . ?
O23 C46 C45A 108.4(11) . . ?
O23 C46 C45 104.9(13) . . ?
C45A C46 C45 51.0(12) . . ?
O23 C47 C48 107.4(10) . . ?
O22 C48 C47 113.3(10) . . ?
O22 C48 K2 47.1(5) . . ?
C47 C48 K2 79.2(7) . . ?
O22 C49 C50 109.1(12) . . ?
O22 C49 K2 46.7(6) . . ?
C50 C49 K2 92.4(8) . . ?
N21 C50 C49 115.4(12) . . ?
N21 C51 C52 116.0(12) . . ?
O21 C52 C51 109.5(12) . . ?
C44A C53 N22 67.0(18) . . ?
C44A C53 C54 141(3) . . ?
N22 C53 C54 99.5(19) . . ?
C44A C53 C53A 124(2) . . ?
N22 C53 C53A 57.9(12) . . ?
C54 C53 C53A 61.6(15) . . ?
C45 C53A C54A 162(2) . . ?
C45 C53A N22 60.4(15) . . ?
C54A C53A N22 115.8(16) . . ?
C45 C53A C54 152(2) . . ?
C54A C53A C54 25.2(10) . . ?
N22 C53A C54 92.6(14) . . ?
C45 C53A C53 107(2) . . ?
C54A C53A C53 80.2(15) . . ?
N22 C53A C53 53.6(11) . . ?
C54 C53A C53 56.1(13) . . ?
C54A C54 C59A 87(4) . . ?
C54A C54 C59 112(4) . . ?
C59A C54 C59 25.0(15) . . ?
C54A C54 C55 38(3) . . ?
C59A C54 C55 105(2) . . ?
C59 C54 C55 124(3) . . ?
C54A C54 C53 125(4) . . ?
C59A C54 C53 136(3) . . ?
C59 C54 C53 116(2) . . ?
C55 C54 C53 118(2) . . ?
C54A C54 C53A 66(3) . . ?
C59A C54 C53A 121(2) . . ?
C59 C54 C53A 132(2) . . ?
C55 C54 C53A 85(2) . . ?
C53 C54 C53A 62.2(15) . . ?
C54A C54 C55A 35(3) . . ?
C59A C54 C55A 95(2) . . ?
C59 C54 C55A 115(2) . . ?
C55 C54 C55A 9.9(19) . . ?
C53 C54 C55A 128(2) . . ?
C53A C54 C55A 90.0(18) . . ?
C54 C54A C55 117(4) . . ?
C54 C54A C55A 128(4) . . ?
C55 C54A C55A 17(3) . . ?
C54 C54A C59A 63(3) . . ?
C55 C54A C59A 127(3) . . ?
C55A C54A C59A 117(2) . . ?
C54 C54A C53A 89(3) . . ?
C55 C54A C53A 112(3) . . ?
C55A C54A C53A 121(2) . . ?
C59A C54A C53A 121.3(19) . . ?
C54 C54A C59 47(3) . . ?
C55 C54A C59 128(3) . . ?
C55A C54A C59 123(2) . . ?
C59A C54A C59 16.4(13) . . ?
C53A C54A C59 115.5(17) . . ?
C54A C55 C56 110(3) . . ?
C54A C55 C54 24.9(18) . . ?
C56 C55 C54 114(3) . . ?
C54A C55 C56A 121(3) . . ?
C56 C55 C56A 11.7(17) . . ?
C54 C55 C56A 122(2) . . ?
C56 C55A C56A 16(2) . . ?
C56 C55A C54A 116(3) . . ?
C56A C55A C54A 130(3) . . ?
C56 C55A C54 112(3) . . ?
C56A C55A C54 123(3) . . ?
C54A C55A C54 17.6(13) . . ?
C55A C56 C57 131(3) . . ?
C55A C56 C55 12(2) . . ?
C57 C56 C55 122(3) . . ?
C55A C56 C57A 146(3) . . ?
C57 C56 C57A 15.5(18) . . ?
C55 C56 C57A 135(3) . . ?
C55A C56A C57 100(3) . . ?
C55A C56A C57A 116(3) . . ?
C57 C56A C57A 16.2(17) . . ?
C55A C56A C55 9.0(19) . . ?
C57 C56A C55 97(2) . . ?
C57A C56A C55 112(2) . . ?
C58 C57 C56 122(3) . . ?
C58 C57 C56A 136(3) . . ?
C56 C57 C56A 17.7(19) . . ?
C58 C57A C56 95(2) . . ?
C58 C57A C56A 111(2) . . ?
C56 C57A C56A 17.0(16) . . ?
C57 C58 C59A 111.2(18) . . ?
C57 C58 N23 127.2(15) . . ?
C59A C58 N23 119.8(13) . . ?
C57 C58 C59 127.7(18) . . ?
C59A C58 C59 23.2(13) . . ?
N23 C58 C59 105.0(13) . . ?
C57 C58 C57A 14(2) . . ?
C59A C58 C57A 124.3(18) . . ?
N23 C58 C57A 115.4(15) . . ?
C59 C58 C57A 138.2(18) . . ?
C59A C59 C54 64(4) . . ?
C59A C59 C58 63(4) . . ?
C54 C59 C58 110(2) . . ?
C59A C59 C54A 42(4) . . ?
C54 C59 C54A 21.6(13) . . ?
C58 C59 C54A 93.4(16) . . ?
C59 C59A C54 91(4) . . ?
C59 C59A C58 94(4) . . ?
C54 C59A C58 133(2) . . ?
C59 C59A C54A 121(4) . . ?
C54 C59A C54A 30.1(14) . . ?
C58 C59A C54A 121.9(19) . . ?
O26 C60 N23 125.0(10) . . ?
O26 C60 C61 117.7(10) . . ?
N23 C60 C61 117.3(10) . . ?
C62 C61 C66 120.1(10) . . ?
C62 C61 C60 118.4(10) . . ?
C66 C61 C60 121.4(10) . . ?
C63 C62 C61 122.1(10) . . ?
C62 C63 C64 116.8(10) . . ?
C62 C63 C75 122.1(11) . . ?
C64 C63 C75 121.0(11) . . ?
C63 C64 C65 123.3(10) . . ?
C64 C65 C66 117.9(10) . . ?
C64 C65 C67 117.6(10) . . ?
C66 C65 C67 124.2(10) . . ?
C61 C66 C65 119.7(9) . . ?
O25 C67 N24 124.7(11) . . ?
O25 C67 C65 119.6(11) . . ?
N24 C67 C65 115.5(11) . . ?
C73 C68 C69 120.1(12) . . ?
C73 C68 N24 118.6(11) . . ?
C69 C68 N24 121.2(12) . . ?
C70 C69 C68 117.1(14) . . ?
C71 C70 C69 122.4(15) . . ?
C70 C71 C72 121.4(15) . . ?
C71 C72 C73 116.0(14) . . ?
C71 C72 C74 121.3(14) . . ?
C73 C72 C74 122.5(14) . . ?
C68 C73 C72 122.8(12) . . ?
N21 C74 C72 113.3(12) . . ?
C76 C75 C78 106.6(11) . . ?
C76 C75 C63 113.1(11) . . ?
C78 C75 C63 112.6(10) . . ?
C76 C75 C77 108.2(10) . . ?
C78 C75 C77 109.8(12) . . ?
C63 C75 C77 106.4(10) . . ?
C1S O2S C3S 131.4 . . ?
O1S C1S O2S 119.8 . . ?
O1S C1S C2S 128.3 . . ?
O2S C1S C2S 111.4 . . ?
O2S C3S C4S 76.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 O3 2.595(7) . ?
K1 O1 2.676(8) . ?
K1 O2 2.756(8) . ?
K1 O4 2.970(7) . ?
K1 N1 3.052(9) . ?
K1 Br1 3.101(3) . ?
K1 C8 3.448(12) . ?
K1 C1 3.477(12) . ?
K1 C5 3.490(12) . ?
K1 C7 3.520(12) . ?
O1 C12 1.385(12) . ?
O1 C1 1.404(13) . ?
N1 C4 1.453(12) . ?
N1 C13 1.494(12) . ?
N1 C5 1.489(13) . ?
C1 C2 1.490(14) . ?
K2 O21 2.674(8) . ?
K2 O23 2.702(8) . ?
K2 O22 2.764(8) . ?
K2 O24 2.872(10) . ?
K2 Br2 3.232(3) . ?
K2 N21 3.271(11) . ?
K2 N22 3.319(9) . ?
K2 C42 3.416(13) . ?
K2 C45A 3.46(2) . ?
K2 C49 3.521(15) . ?
K2 C48 3.522(12) . ?
O2 C3 1.408(12) . ?
O2 C2 1.422(12) . ?
N2 C10 1.464(12) . ?
N2 C34 1.466(12) . ?
N2 C11 1.476(12) . ?
O3 C7 1.371(12) . ?
O3 C6 1.431(11) . ?
N3 C20 1.355(14) . ?
N3 C18 1.431(13) . ?
C3 C4 1.501(13) . ?
O4 C8 1.403(12) . ?
O4 C9 1.428(12) . ?
N4 C27 1.355(13) . ?
N4 C28 1.416(12) . ?
O5 C20 1.256(12) . ?
C5 C6 1.444(14) . ?
O6 C27 1.234(12) . ?
C7 C8 1.497(15) . ?
C9 C10 1.473(13) . ?
C11 C12 1.481(14) . ?
C13 C14 1.500(14) . ?
C14 C15 1.346(14) . ?
C14 C19 1.398(14) . ?
C15 C16 1.380(15) . ?
C16 C17 1.358(14) . ?
C17 C18 1.388(14) . ?
C18 C19 1.364(14) . ?
C20 C21 1.545(15) . ?
N21 C50 1.451(14) . ?
N21 C74 1.500(16) . ?
N21 C51 1.496(16) . ?
O21 C52 1.361(15) . ?
O21 C41 1.422(15) . ?
C21 C26 1.378(13) . ?
C21 C22 1.416(14) . ?
N22 C45A 1.45(2) . ?
N22 C45 1.45(3) . ?
N22 C44A 1.451(19) . ?
N22 C53 1.47(3) . ?
N22 C53A 1.54(2) . ?
N22 C44 1.60(3) . ?
O22 C49 1.380(14) . ?
O22 C48 1.405(14) . ?
C22 C23 1.381(13) . ?
N23 C60 1.348(12) . ?
N23 C58 1.427(12) . ?
O23 C47 1.407(12) . ?
O23 C46 1.446(13) . ?
C23 C24 1.383(13) . ?
C23 C35 1.525(14) . ?
N24 C67 1.349(13) . ?
N24 C68 1.435(13) . ?
O24 C43 1.19(4) . ?
O24 C42 1.439(16) . ?
O24 C43A 1.68(2) . ?
C24 C25 1.381(14) . ?
O25 C67 1.223(13) . ?
C25 C26 1.421(14) . ?
C25 C27 1.523(14) . ?
O26 C60 1.242(11) . ?
C28 C33 1.393(13) . ?
C28 C29 1.404(13) . ?
C29 C30 1.388(14) . ?
C30 C31 1.364(14) . ?
C31 C32 1.387(13) . ?
C32 C33 1.389(13) . ?
C32 C34 1.514(13) . ?
C35 C37 1.538(14) . ?
C35 C36 1.539(14) . ?
C35 C38 1.549(14) . ?
C41 C42 1.500(18) . ?
C43A C43 1.44(4) . ?
C43A C44A 1.51(3) . ?
C43 C44 1.49(4) . ?
C43 C44A 1.73(4) . ?
C44A C53 1.10(3) . ?
C44A C44 1.70(4) . ?
C44 C45A 1.29(4) . ?
C45 C53A 1.31(3) . ?
C45 C45A 1.39(3) . ?
C45 C46 1.68(3) . ?
C45A C46 1.54(2) . ?
C47 C48 1.531(16) . ?
C49 C50 1.507(16) . ?
C51 C52 1.513(18) . ?
C53 C54 1.59(3) . ?
C53 C53A 1.70(3) . ?
C53A C54A 1.54(3) . ?
C53A C54 1.69(3) . ?
C54 C54A 0.72(3) . ?
C54 C59A 1.28(3) . ?
C54 C59 1.42(3) . ?
C54 C55 1.52(4) . ?
C54 C55A 1.89(4) . ?
C54A C55 1.06(3) . ?
C54A C55A 1.37(4) . ?
C54A C59A 1.43(3) . ?
C54A C59 1.82(3) . ?
C55 C56 1.46(4) . ?
C55 C56A 1.79(4) . ?
C55A C56 1.07(3) . ?
C55A C56A 1.39(5) . ?
C56 C57 1.37(3) . ?
C56 C57A 1.57(4) . ?
C56A C57 1.52(4) . ?
C56A C57A 1.59(5) . ?
C57 C58 1.26(2) . ?
C57A C58 1.55(3) . ?
C58 C59A 1.36(2) . ?
C58 C59 1.52(3) . ?
C59 C59A 0.60(3) . ?
C60 C61 1.534(14) . ?
C61 C62 1.392(13) . ?
C61 C66 1.395(13) . ?
C62 C63 1.385(14) . ?
C63 C64 1.396(13) . ?
C63 C75 1.534(15) . ?
C64 C65 1.400(13) . ?
C65 C66 1.408(13) . ?
C65 C67 1.507(14) . ?
C68 C73 1.353(14) . ?
C68 C69 1.389(16) . ?
C69 C70 1.378(17) . ?
C70 C71 1.359(18) . ?
C71 C72 1.369(18) . ?
C72 C73 1.406(15) . ?
C72 C74 1.507(17) . ?
C75 C76 1.512(15) . ?
C75 C78 1.517(15) . ?
C75 C77 1.550(16) . ?
O1S C1S 1.1224 . ?
O2S C1S 1.3291 . ?
O2S C3S 1.3415 . ?
C1S C2S 1.3448 . ?
C3S C4S 1.7365 . ?
