#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:06:59 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178885 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/14/4111491.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_4111491
loop_
_publ_author_name
'Joseph M. Mahoney'
'Kenneth A. Stucker'
'Hua Jiang'
'Ian Carmichael'
'Nicole R. Brinkmann'
'Alicia M. Beatty'
'Bruce C. Noll'
'Bradley D. Smith'
_publ_section_title
;
 Molecular Recognition of Trigonal Oxyanions Using a Ditopic Salt
 Receptor: Evidence for Anisotropic Shielding Surface around Nitrate Anion
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2922
_journal_page_last               2928
_journal_paper_doi               10.1021/ja0440295
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C40 H54 K N5 O10'
_chemical_formula_weight         803.98
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 98.8940(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0352(5)
_cell_length_b                   13.6633(6)
_cell_length_c                   27.7361(13)
_cell_measurement_reflns_used    8348
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      2.39
_cell_volume                     4131.7(3)
_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      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            33305
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.190
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9277
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_description       rod
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     718
_refine_ls_number_reflns         7265
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0813
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1069P)²+5.0638P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2207
_refine_ls_wR_factor_ref         0.2283
_reflns_number_gt                6339
_reflns_number_total             7265
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0440295si20040930_061143.cif
_cod_data_source_block           1:KNO3(JA036402Z)
_cod_database_code               4111491
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.65748(8) 0.79873(6) 0.19285(4) 0.0658(3) Uani 1 1 d . A .
N1 N 0.9552(2) 0.8537(2) 0.25353(10) 0.0555(7) Uani 1 1 d . . .
N2 N 0.4279(3) 0.7483(3) 0.11778(13) 0.0790(11) Uani 1 1 d . A .
N3 N 0.7437(2) 0.77857(19) 0.40384(9) 0.0459(6) Uani 1 1 d . . .
H3 H 0.6923 0.7932 0.3793 0.055 Uiso 1 1 d R A .
N4 N 0.3453(2) 0.6562(2) 0.30155(10) 0.0530(7) Uani 1 1 d . . .
H4 H 0.4092 0.7020 0.3071 0.064 Uiso 1 1 d R . .
N31 N 0.5592(2) 0.83838(19) 0.29189(9) 0.0426(6) Uani 1 1 d . A .
O31 O 0.6004(3) 0.7648(2) 0.28683(11) 0.0751(8) Uani 1 1 d . A .
O32 O 0.5236(3) 0.8970(2) 0.25355(10) 0.0726(8) Uani 1 1 d . A .
O33 O 0.5618(4) 0.8745(3) 0.33264(14) 0.0706(10) Uani 0.70 1 d P A 1
O33A O 0.4476(14) 0.8433(8) 0.3166(5) 0.103(4) Uani 0.30 1 d P A 2
O1 O 0.8629(3) 0.6852(3) 0.19448(13) 0.0846(9) Uani 1 1 d . A .
O3 O 0.5737(3) 0.9385(2) 0.12724(10) 0.0707(7) Uani 1 1 d . A .
C8 C 0.4597(5) 0.9252(5) 0.09780(19) 0.0945(16) Uani 1 1 d . . .
H8A H 0.4551 0.9736 0.0725 0.113 Uiso 1 1 d R A .
H8B H 0.3988 0.9423 0.1176 0.113 Uiso 1 1 d R . .
C9 C 0.5889(4) 1.0319(3) 0.14876(19) 0.0782(12) Uani 1 1 d . . .
H9A H 0.5503 1.0335 0.1775 0.094 Uiso 1 1 d R A .
H9B H 0.5507 1.0805 0.1264 0.094 Uiso 1 1 d R . .
C10 C 0.7249(5) 1.0545(3) 0.1629(2) 0.0932(15) Uani 1 1 d . A .
H10A H 0.7373 1.1228 0.1702 0.112 Uiso 1 1 d R . .
H10B H 0.7677 1.0380 0.1364 0.112 Uiso 1 1 d R . .
C20 C 0.7044(4) 0.7394(3) 0.44341(13) 0.0669(11) Uani 1 1 d . A .
C21 C 0.5741(3) 0.7050(2) 0.43749(12) 0.0506(8) Uani 1 1 d . . .
C22 C 0.5067(3) 0.6835(2) 0.39241(11) 0.0440(7) Uani 1 1 d . . .
H22 H 0.5392 0.6921 0.3635 0.053 Uiso 1 1 d R . .
C23 C 0.3881(3) 0.6483(3) 0.38969(12) 0.0505(8) Uani 1 1 d . . .
C24 C 0.3385(3) 0.6336(3) 0.43298(13) 0.0540(8) Uani 1 1 d . . .
H24 H 0.2525 0.6079 0.4307 0.065 Uiso 1 1 d R . .
C25 C 0.4055(3) 0.6532(2) 0.47824(12) 0.0505(8) Uani 1 1 d . . .
C26 C 0.5226(3) 0.6901(3) 0.47989(12) 0.0554(8) Uani 1 1 d . . .
H26 H 0.5802 0.7019 0.5122 0.067 Uiso 1 1 d R . .
C27 C 0.3105(3) 0.6206(4) 0.34254(14) 0.0675(11) Uani 1 1 d . A .
C28 C 0.2936(3) 0.6365(3) 0.25259(12) 0.0516(8) Uani 1 1 d . . .
C29 C 0.3201(3) 0.7024(3) 0.21724(12) 0.0533(9) Uani 1 1 d . . .
H29 H 0.3682 0.7574 0.2268 0.064 Uiso 1 1 d R . .
C30 C 0.2743(3) 0.6871(4) 0.16823(13) 0.0666(11) Uani 1 1 d . . .
C31 C 0.2018(4) 0.6043(5) 0.15554(16) 0.0869(16) Uani 1 1 d . . .
H31A H 0.1703 0.5920 0.1218 0.104 Uiso 1 1 d R . .
C32 C 0.1757(3) 0.5406(4) 0.19054(15) 0.0769(13) Uani 1 1 d . . .
H32 H 0.1336 0.4847 0.1848 0.092 Uiso 1 1 d R . .
C33 C 0.2212(3) 0.5544(3) 0.23955(14) 0.0610(9) Uani 1 1 d . . .
H33 H 0.2013 0.5058 0.2652 0.073 Uiso 1 1 d R . .
C34 C 0.3034(4) 0.7596(4) 0.12999(14) 0.0810(14) Uani 1 1 d . . .
H34A H 0.2940 0.8308 0.1430 0.097 Uiso 1 1 d R A .
H34B H 0.2445 0.7515 0.1049 0.097 Uiso 1 1 d R . .
C35 C 0.3522(4) 0.6356(3) 0.52579(13) 0.0585(9) Uani 1 1 d . A .
O2 O 0.6391(8) 0.6284(6) 0.1328(3) 0.057(2) Uani 0.58 1 d P A 1
O4 O 0.7699(6) 0.9942(4) 0.2062(2) 0.0705(16) Uani 0.58 1 d P A 1
C1 C 0.9886(11) 0.8412(7) 0.2046(5) 0.069(3) Uani 0.58 1 d P A 1
H1A H 1.0694 0.8672 0.2044 0.083 Uiso 0.58 1 d PR A 1
H1B H 0.9323 0.8767 0.1810 0.083 Uiso 0.58 1 d PR A 1
C2 C 0.9853(6) 0.7341(6) 0.1912(3) 0.076(2) Uani 0.58 1 d P A 1
H2A H 1.0031 0.7269 0.1586 0.091 Uiso 0.58 1 d PR A 1
H2B H 1.0485 0.7010 0.2128 0.091 Uiso 0.58 1 d PR A 1
C3 C 0.8268(14) 0.5792(7) 0.1787(7) 0.096(6) Uani 0.58 1 d P A 1
H3A H 0.7769 0.5499 0.2002 0.115 Uiso 0.58 1 d PR A 1
H3B H 0.8969 0.5379 0.1781 0.115 Uiso 0.58 1 d PR A 1
C4 C 0.7531(9) 0.5815(6) 0.1295(3) 0.071(2) Uani 0.58 1 d P A 1
H4A H 0.7949 0.6156 0.1067 0.085 Uiso 0.58 1 d PR A 1
H4B H 0.7382 0.5155 0.1183 0.085 Uiso 0.58 1 d PR A 1
C5 C 0.5574(8) 0.6241(7) 0.0871(3) 0.075(2) Uani 0.58 1 d P A 1
H5A H 0.5520 0.5584 0.0746 0.089 Uiso 0.58 1 d PR A 1
H5B H 0.5881 0.6650 0.0636 0.089 Uiso 0.58 1 d PR A 1
C6 C 0.4357(15) 0.6610(11) 0.0935(4) 0.072(3) Uani 0.58 1 d P A 1
H6A H 0.3870 0.6685 0.0619 0.086 Uiso 0.58 1 d PR A 1
H6B H 0.3980 0.6110 0.1105 0.086 Uiso 0.58 1 d PR A 1
C7 C 0.4307(12) 0.8366(11) 0.0772(4) 0.084(4) Uani 0.58 1 d P A 1
H7A H 0.3489 0.8432 0.0599 0.101 Uiso 0.58 1 d PR A 1
H7B H 0.4839 0.8208 0.0540 0.101 Uiso 0.58 1 d PR A 1
C11 C 0.8952(7) 1.0261(6) 0.2230(4) 0.088(2) Uani 0.58 1 d P A 1
H11A H 0.8954 1.0935 0.2329 0.105 Uiso 0.58 1 d PR A 1
H11B H 0.9421 1.0209 0.1967 0.105 Uiso 0.58 1 d PR A 1
C12 C 0.9546(7) 0.9619(5) 0.2660(3) 0.075(2) Uani 0.58 1 d P A 1
H12A H 1.0378 0.9827 0.2759 0.090 Uiso 0.58 1 d PR A 1
H12B H 0.9112 0.9716 0.2931 0.090 Uiso 0.58 1 d PR A 1
C13 C 1.0421(6) 0.8089(6) 0.2907(3) 0.074(2) Uani 0.58 1 d P A 1
H13A H 1.1222 0.8348 0.2890 0.089 Uiso 0.58 1 d PR A 1
H13B H 1.0441 0.7399 0.2844 0.089 Uiso 0.58 1 d PR A 1
C14 C 1.0105(5) 0.8253(5) 0.3438(2) 0.0585(19) Uani 0.58 1 d PG A 1
C15 C 0.8914(7) 0.8044(5) 0.3523(3) 0.047(2) Uani 0.58 1 d PG A 1
H15A H 0.8278 0.7919 0.3255 0.056 Uiso 0.58 1 d PR A 1
C16 C 0.8653(9) 0.8020(6) 0.4001(4) 0.047(4) Uani 0.58 1 d PG A 1
C17 C 0.9583(8) 0.8203(9) 0.4394(5) 0.059(3) Uani 0.58 1 d PG A 1
H17A H 0.9405 0.8186 0.4721 0.071 Uiso 0.58 1 d PR A 1
C18 C 1.0774(8) 0.8412(9) 0.4310(4) 0.107(8) Uani 0.58 1 d PG A 1
H18A H 1.1409 0.8537 0.4578 0.128 Uiso 0.58 1 d PR A 1
C19 C 1.1035(7) 0.8437(6) 0.3831(3) 0.067(3) Uani 0.58 1 d PG A 1
H19A H 1.1848 0.8579 0.3773 0.080 Uiso 0.58 1 d PR A 1
O2A O 0.6555(14) 0.6124(9) 0.1581(7) 0.152(8) Uani 0.42 1 d P A 2
O4A O 0.7824(7) 0.9684(5) 0.1836(3) 0.0516(16) Uani 0.42 1 d P A 2
C1A C 0.9999(7) 0.7429(8) 0.2556(3) 0.063(3) Uani 0.42 1 d P A 2
H1AA H 1.0627 0.7360 0.2339 0.076 Uiso 0.42 1 d PR A 2
H1AB H 1.0406 0.7290 0.2893 0.076 Uiso 0.42 1 d PR A 2
C2A C 0.9067(9) 0.6684(7) 0.2423(3) 0.064(2) Uani 0.42 1 d P A 2
H2AA H 0.9432 0.6045 0.2458 0.077 Uiso 0.42 1 d PR A 2
H2AB H 0.8429 0.6719 0.2622 0.077 Uiso 0.42 1 d PR A 2
C3A C 0.8606(16) 0.6090(12) 0.1721(12) 0.125(10) Uani 0.42 1 d P A 2
H3AA H 0.9300 0.5678 0.1828 0.150 Uiso 0.42 1 d PR A 2
H3AB H 0.8590 0.6260 0.1385 0.150 Uiso 0.42 1 d PR A 2
C4A C 0.7551(19) 0.5666(15) 0.1819(16) 0.213(18) Uani 0.42 1 d P A 2
H4AA H 0.7529 0.4974 0.1757 0.256 Uiso 0.42 1 d PR A 2
H4AB H 0.7563 0.5769 0.2162 0.256 Uiso 0.42 1 d PR A 2
C5A C 0.604(2) 0.623(3) 0.1158(9) 0.125(13) Uani 0.42 1 d P A 2
H5AA H 0.6319 0.5800 0.0926 0.150 Uiso 0.42 1 d PR A 2
H5AB H 0.6285 0.6884 0.1087 0.150 Uiso 0.42 1 d PR A 2
C6A C 0.4611(19) 0.6297(13) 0.1095(6) 0.068(5) Uani 0.42 1 d P A 2
H6AA H 0.4241 0.6110 0.0772 0.082 Uiso 0.42 1 d PR A 2
H6AB H 0.4253 0.5902 0.1323 0.082 Uiso 0.42 1 d PR A 2
C7A C 0.4648(13) 0.8027(12) 0.0855(6) 0.061(4) Uani 0.42 1 d P A 2
H7AA H 0.4096 0.7927 0.0556 0.073 Uiso 0.42 1 d PR A 2
H7AB H 0.5457 0.7851 0.0800 0.073 Uiso 0.42 1 d PR A 2
C11A C 0.9139(9) 0.9801(8) 0.1948(3) 0.060(3) Uani 0.42 1 d P A 2
H11C H 0.9321 1.0232 0.2223 0.072 Uiso 0.42 1 d PR A 2
H11D H 0.9437 1.0097 0.1675 0.072 Uiso 0.42 1 d PR A 2
C12A C 0.9740(13) 0.8916(11) 0.2068(5) 0.064(4) Uani 0.42 1 d P A 2
H12C H 0.9433 0.8448 0.1821 0.077 Uiso 0.42 1 d PR A 2
H12D H 1.0603 0.8995 0.2064 0.077 Uiso 0.42 1 d PR A 2
C13A C 1.0210(9) 0.9041(10) 0.2945(3) 0.073(3) Uani 0.42 1 d P A 2
H13C H 1.0065 0.9729 0.2895 0.087 Uiso 0.42 1 d PR A 2
H13D H 1.1069 0.8929 0.2946 0.087 Uiso 0.42 1 d PR A 2
C14A C 0.9933(7) 0.8784(6) 0.3434(3) 0.052(2) Uani 0.42 1 d PG A 2
C15A C 0.8819(10) 0.8445(6) 0.3506(3) 0.045(3) Uani 0.42 1 d PG A 2
H15B H 0.8166 0.8430 0.3247 0.054 Uiso 0.42 1 d PR A 2
C16A C 0.8651(12) 0.8126(10) 0.3955(5) 0.048(5) Uani 0.42 1 d PG A 2
C17A C 0.9597(12) 0.8146(13) 0.4331(6) 0.092(9) Uani 0.42 1 d PG A 2
H17B H 0.9481 0.7926 0.4641 0.110 Uiso 0.42 1 d PR A 2
C18A C 1.0712(12) 0.8486(11) 0.4259(5) 0.058(5) Uani 0.42 1 d PG A 2
H18B H 1.1365 0.8500 0.4519 0.070 Uiso 0.42 1 d PR A 2
C19A C 1.0879(10) 0.8805(7) 0.3810(4) 0.067(4) Uani 0.42 1 d PG A 2
H19B H 1.1649 0.9039 0.3760 0.080 Uiso 0.42 1 d PR A 2
C36 C 0.4435(6) 0.5780(4) 0.56222(19) 0.0659(13) Uani 0.80 1 d P A 1
H36A H 0.4226 0.5098 0.5603 0.079 Uiso 0.80 1 d PR A 1
H36B H 0.5247 0.5868 0.5545 0.079 Uiso 0.80 1 d PR A 1
H36C H 0.4407 0.6015 0.5947 0.079 Uiso 0.80 1 d PR A 1
C37 C 0.2305(6) 0.5804(5) 0.5184(2) 0.0823(17) Uani 0.80 1 d P A 1
H37A H 0.1818 0.6038 0.4889 0.099 Uiso 0.80 1 d PR A 1
H37B H 0.2443 0.5114 0.5156 0.099 Uiso 0.80 1 d PR A 1
H37C H 0.1882 0.5925 0.5455 0.099 Uiso 0.80 1 d PR A 1
C38 C 0.3307(6) 0.7353(4) 0.5500(2) 0.0722(14) Uani 0.80 1 d P A 1
H38A H 0.2581 0.7660 0.5331 0.087 Uiso 0.80 1 d PR A 1
H38B H 0.3214 0.7245 0.5834 0.087 Uiso 0.80 1 d PR A 1
H38C H 0.4002 0.7769 0.5486 0.087 Uiso 0.80 1 d PR A 1
C36A C 0.468(3) 0.640(2) 0.5694(6) 0.101(10) Uani 0.20 1 d P A 2
H36D H 0.5034 0.7041 0.5752 0.121 Uiso 0.20 1 d PR A 2
H36E H 0.4445 0.6154 0.5990 0.121 Uiso 0.20 1 d PR A 2
H36F H 0.5279 0.5969 0.5590 0.121 Uiso 0.20 1 d PR A 2
C37A C 0.305(3) 0.5274(14) 0.5196(8) 0.079(7) Uani 0.20 1 d P A 2
H37D H 0.2342 0.5296 0.4948 0.095 Uiso 0.20 1 d PR A 2
H37E H 0.3655 0.4848 0.5094 0.095 Uiso 0.20 1 d PR A 2
H37F H 0.2821 0.5033 0.5494 0.095 Uiso 0.20 1 d PR A 2
C38A C 0.256(3) 0.7078(18) 0.5248(8) 0.073(6) Uani 0.20 1 d P A 2
H38D H 0.1898 0.7026 0.4981 0.088 Uiso 0.20 1 d PR A 2
H38E H 0.2240 0.7074 0.5550 0.088 Uiso 0.20 1 d PR A 2
H38F H 0.2998 0.7678 0.5220 0.088 Uiso 0.20 1 d PR A 2
O5 O 0.7604(9) 0.7511(7) 0.4851(3) 0.078(3) Uani 0.55 1 d P A 1
O5A O 0.7872(11) 0.6996(8) 0.4772(4) 0.086(4) Uani 0.45 1 d P A 2
O6 O 0.2103(5) 0.5880(5) 0.3406(2) 0.0686(15) Uani 0.63 1 d P A 1
O6A O 0.2471(11) 0.5297(10) 0.3443(4) 0.092(4) Uani 0.37 1 d P A 2
O1S O 0.6276(4) 0.9776(4) 0.49469(18) 0.1412(17) Uani 1 1 d . . .
C1S C 0.5246(4) 0.9828(4) 0.45069(16) 0.0818(13) Uani 1 1 d . . .
H1SA H 0.5203 1.0498 0.4369 0.098 Uiso 1 1 d R . .
H1SB H 0.5447 0.9373 0.4253 0.098 Uiso 1 1 d R . .
C2S C 0.5954(5) 1.0444(4) 0.53620(17) 0.0610(13) Uani 0.72 1 d P . 1
H2SA H 0.6595 1.0368 0.5652 0.073 Uiso 0.72 1 d PR . 1
H2SB H 0.5942 1.1138 0.5259 0.073 Uiso 0.72 1 d PR . 1
C2SA C 0.5753(17) 0.9580(12) 0.5398(4) 0.078(5) Uani 0.28 1 d P . 2
H2SC H 0.5501 0.8884 0.5386 0.094 Uiso 0.28 1 d PR . 2
H2SD H 0.6428 0.9655 0.5675 0.094 Uiso 0.28 1 d PR . 2
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'
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 O2A 116.1(4) . .
O3 K1 O4A 57.40(17) . .
O2A K1 O4A 137.6(5) . .
O3 K1 O1 127.40(10) . .
O2A K1 O1 55.8(3) . .
O4A K1 O1 93.07(17) . .
O3 K1 O32 84.65(8) . .
O2A K1 O32 134.2(5) . .
O4A K1 O32 88.27(16) . .
O1 K1 O32 141.81(10) . .
O3 K1 O31 129.67(9) . .
O2A K1 O31 100.6(5) . .
O4A K1 O31 114.57(16) . .
O1 K1 O31 101.22(10) . .
O32 K1 O31 45.25(9) . .
O3 K1 O2 101.39(19) . .
O2A K1 O2 14.8(3) . .
O4A K1 O2 129.0(2) . .
O1 K1 O2 62.09(19) . .
O32 K1 O2 139.34(17) . .
O31 K1 O2 113.65(17) . .
O3 K1 O4 62.41(13) . .
O2A K1 O4 150.9(5) . .
O4A K1 O4 14.57(14) . .
O1 K1 O4 100.35(14) . .
O32 K1 O4 74.72(15) . .
O31 K1 O4 100.56(15) . .
O2 K1 O4 143.6(2) . .
O3 K1 N2 62.96(11) . .
O2A K1 N2 66.0(3) . .
O4A K1 N2 119.89(18) . .
O1 K1 N2 118.26(11) . .
O32 K1 N2 93.38(9) . .
O31 K1 N2 108.01(9) . .
O2 K1 N2 56.5(2) . .
O4 K1 N2 124.84(14) . .
O3 K1 N31 109.73(8) . .
O2A K1 N31 119.0(5) . .
O4A K1 N31 100.53(15) . .
O1 K1 N31 118.54(9) . .
O32 K1 N31 25.11(7) . .
O31 K1 N31 20.66(7) . .
O2 K1 N31 130.29(15) . .
O4 K1 N31 85.97(14) . .
N2 K1 N31 105.56(8) . .
O3 K1 C5A 94.1(4) . .
O2A K1 C5A 22.1(5) . .
O4A K1 C5A 128.1(5) . .
O1 K1 C5A 69.8(4) . .
O32 K1 C5A 135.3(5) . .
O31 K1 C5A 116.7(5) . .
O2 K1 C5A 8.4(4) . .
O4 K1 C5A 142.5(5) . .
N2 K1 C5A 48.5(4) . .
N31 K1 C5A 131.0(5) . .
O3 K1 C4A 133.2(7) . .
O2A K1 C4A 22.3(5) . .
O4A K1 C4A 128.0(5) . .
O1 K1 C4A 36.5(4) . .
O32 K1 C4A 136.2(7) . .
O31 K1 C4A 92.8(7) . .
O2 K1 C4A 34.5(6) . .
O4 K1 C4A 136.8(4) . .
N2 K1 C4A 88.3(4) . .
N31 K1 C4A 113.4(7) . .
C5A K1 C4A 42.8(7) . .
C13A N1 C13 55.4(6) . .
C13A N1 C12A 114.6(7) . .
C13 N1 C12A 128.9(7) . .
C13A N1 C1 128.5(6) . .
C13 N1 C1 112.3(6) . .
C12A N1 C1 28.3(5) . .
C13A N1 C12 50.8(6) . .
C13 N1 C12 106.2(5) . .
C12A N1 C12 82.0(7) . .
C1 N1 C12 109.5(5) . .
C13A N1 C1A 108.3(7) . .
C13 N1 C1A 53.0(4) . .
C12A N1 C1A 106.8(7) . .
C1 N1 C1A 78.7(5) . .
C12 N1 C1A 158.5(5) . .
C7A N2 C6 96.4(9) . .
C7A N2 C34 120.6(6) . .
C6 N2 C34 109.5(7) . .
C7A N2 C7 19.4(8) . .
C6 N2 C7 106.9(7) . .
C34 N2 C7 101.3(6) . .
C7A N2 C6A 111.4(9) . .
C6 N2 C6A 21.6(7) . .
C34 N2 C6A 111.3(8) . .
C7 N2 C6A 125.6(8) . .
C7A N2 K1 91.4(7) . .
C6 N2 K1 114.5(7) . .
C34 N2 K1 121.1(2) . .
C7 N2 K1 101.2(5) . .
C6A N2 K1 97.6(7) . .
C20 N3 C16 125.6(4) . .
C20 N3 C16A 131.9(5) . .
C16 N3 C16A 7.2(7) . .
C27 N4 C28 128.1(3) . .
O31 N31 O33 121.5(3) . .
O31 N31 O32 120.8(3) . .
O33 N31 O32 116.8(3) . .
O31 N31 O33A 118.3(5) . .
O33 N31 O33A 57.7(5) . .
O32 N31 O33A 100.0(5) . .
O31 N31 K1 62.4(2) . .
O33 N31 K1 155.2(3) . .
O32 N31 K1 60.66(16) . .
O33A N31 K1 145.3(6) . .
N31 O31 K1 97.0(2) . .
N31 O32 K1 94.23(18) . .
C3A O1 C2A 109.3(15) . .
C3A O1 C2 107.2(10) . .
C2A O1 C2 87.0(6) . .
C3A O1 C3 20.8(13) . .
C2A O1 C3 98.9(8) . .
C2 O1 C3 125.9(5) . .
C3A O1 K1 121.7(9) . .
C2A O1 K1 106.3(4) . .
C2 O1 K1 119.3(4) . .
C3 O1 K1 110.4(6) . .
C8 O3 C9 113.7(4) . .
C8 O3 K1 118.9(3) . .
C9 O3 K1 110.5(2) . .
C7 C8 O3 119.6(7) . .
C7 C8 C7A 19.1(6) . .
O3 C8 C7A 100.9(5) . .
O3 C9 C10 109.9(3) . .
O3 C9 K1 47.09(18) . .
C10 C9 K1 86.7(2) . .
O4A C10 O4 30.0(3) . .
O4A C10 C9 107.4(4) . .
O4 C10 C9 106.9(4) . .
O5 C20 O5A 36.6(5) . .
O5 C20 N3 122.1(5) . .
O5A C20 N3 117.7(6) . .
O5 C20 C21 118.5(5) . .
O5A C20 C21 119.7(6) . .
N3 C20 C21 117.3(3) . .
C22 C21 C26 119.9(3) . .
C22 C21 C20 122.6(3) . .
C26 C21 C20 117.5(3) . .
C21 C22 C23 119.6(3) . .
C22 C23 C24 119.4(3) . .
C22 C23 C27 122.9(3) . .
C24 C23 C27 117.6(3) . .
C25 C24 C23 121.6(3) . .
C24 C25 C26 117.9(3) . .
C24 C25 C35 121.7(3) . .
C26 C25 C35 120.4(3) . .
C25 C26 C21 121.7(3) . .
O6 C27 N4 118.9(4) . .
O6 C27 O6A 38.6(5) . .
N4 C27 O6A 123.2(5) . .
O6 C27 C23 122.5(4) . .
N4 C27 C23 116.6(3) . .
O6A C27 C23 114.0(6) . .
C33 C28 C29 120.8(3) . .
C33 C28 N4 122.2(3) . .
C29 C28 N4 117.0(3) . .
C30 C29 C28 120.3(3) . .
C29 C30 C31 118.4(4) . .
C29 C30 C34 119.9(4) . .
C31 C30 C34 121.7(4) . .
C32 C31 C30 120.7(4) . .
C31 C32 C33 121.7(4) . .
C32 C33 C28 118.1(4) . .
N2 C34 C30 113.4(4) . .
C38A C35 C37 72.9(12) . .
C38A C35 C36 140.3(10) . .
C37 C35 C36 108.2(4) . .
C38A C35 C25 104.6(8) . .
C37 C35 C25 113.9(3) . .
C36 C35 C25 110.2(3) . .
C38A C35 C38 41.3(11) . .
C37 C35 C38 107.5(4) . .
C36 C35 C38 107.1(4) . .
C25 C35 C38 109.6(3) . .
C38A C35 C37A 114.3(16) . .
C37 C35 C37A 41.4(10) . .
C36 C35 C37A 76.2(12) . .
C25 C35 C37A 102.6(7) . .
C38 C35 C37A 143.5(8) . .
C38A C35 C36A 118.8(16) . .
C37 C35 C36A 134.2(9) . .
C36 C35 C36A 33.1(11) . .
C25 C35 C36A 105.7(8) . .
C38 C35 C36A 78.5(12) . .
C37A C35 C36A 109.1(16) . .
C4 O2 C5 111.4(7) . .
C4 O2 K1 114.8(6) . .
C5 O2 K1 121.8(6) . .
C11 O4 C10 106.1(6) . .
C11 O4 K1 132.3(5) . .
C10 O4 K1 108.8(4) . .
N1 C1 C2 109.8(8) . .
C1 C2 O1 113.6(6) . .
C4 C3 O1 108.9(8) . .
O2 C4 C3 108.5(7) . .
O2 C5 C6 109.8(7) . .
N2 C6 C5 118.9(11) . .
C8 C7 N2 113.2(8) . .
O4 C11 C12 110.3(6) . .
N1 C12 C11 113.2(7) . .
N1 C13 C14 113.0(5) . .
C15 C14 C19 120.0 . .
C15 C14 C13 118.4(5) . .
C19 C14 C13 120.7(5) . .
C14 C15 C16 120.0 . .
N3 C16 C15 114.6(6) . .
N3 C16 C17 125.4(6) . .
C15 C16 C17 120.0 . .
C18 C17 C16 120.0 . .
C17 C18 C19 120.0 . .
C14 C19 C18 120.0 . .
C5A O2A C4A 138(3) . .
C5A O2A K1 102(2) . .
C4A O2A K1 107.5(13) . .
C10 O4A C11A 111.6(7) . .
C10 O4A K1 122.9(4) . .
C11A O4A K1 125.3(6) . .
C2A C1A N1 117.0(6) . .
O1 C2A C1A 105.1(7) . .
O1 C2A K1 51.1(3) . .
C1A C2A K1 103.5(5) . .
O1 C3A C4A 102(2) . .
O1 C3A K1 41.3(7) . .
C4A C3A K1 72.4(12) . .
O2A C4A C3A 111(3) . .
O2A C4A K1 50.2(10) . .
C3A C4A K1 85.0(12) . .
O2A C5A C6A 115(2) . .
O2A C5A K1 56.3(17) . .
C6A C5A K1 96.5(16) . .
C5A C6A N2 106.0(17) . .
N2 C7A C8 114.0(11) . .
N2 C7A K1 66.4(6) . .
C8 C7A K1 82.9(6) . .
C12A C11A O4A 112.4(8) . .
C11A C12A N1 113.4(9) . .
N1 C13A C14A 117.7(6) . .
C15A C14A C19A 120.0 . .
C15A C14A C13A 122.5(6) . .
C19A C14A C13A 117.2(6) . .
C14A C15A C16A 120.0 . .
C17A C16A C15A 120.0 . .
C17A C16A N3 119.8(7) . .
C15A C16A N3 120.2(7) . .
C16A C17A C18A 120.0 . .
C17A C18A C19A 120.0 . .
C14A C19A C18A 120.0 . .
C2SA O1S C1S 110.0(7) . .
C2SA O1S C2S 46.8(7) . .
C1S O1S C2S 109.6(4) . .
C2SA C1S C2S 49.2(7) 3_676 3_676
C2SA C1S O1S 112.2(7) 3_676 .
C2S C1S O1S 112.0(4) 3_676 .
C1S C2S O1S 110.6(4) 3_676 .
C1S C2SA O1S 117.9(9) 3_676 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 O3 2.701(3) .
K1 O2A 2.721(14) .
K1 O4A 2.729(7) .
K1 O1 2.742(3) .
K1 O32 2.755(3) .
K1 O31 2.813(3) .
K1 O2 2.851(7) .
K1 O4 2.944(6) .
K1 N2 3.098(4) .
K1 N31 3.152(3) .
K1 C5A 3.20(3) .
K1 C4A 3.38(2) .
N1 C13A 1.428(9) .
N1 C13 1.431(8) .
N1 C12A 1.441(14) .
N1 C1 1.471(12) .
N1 C12 1.519(8) .
N1 C1A 1.591(10) .
N2 C7A 1.279(17) .
N2 C6 1.378(16) .
N2 C34 1.473(5) .
N2 C7 1.653(13) .
N2 C6A 1.685(19) .
N3 C20 1.352(4) .
N3 C16 1.398(10) .
N3 C16A 1.469(14) .
N4 C27 1.346(5) .
N4 C28 1.415(4) .
N31 O31 1.121(4) .
N31 O33 1.230(5) .
N31 O32 1.341(4) .
N31 O33A 1.501(15) .
O1 C3A 1.21(2) .
O1 C2A 1.358(9) .
O1 C2 1.521(8) .
O1 C3 1.548(13) .
O3 C8 1.401(6) .
O3 C9 1.408(5) .
C8 C7 1.355(16) .
C8 C7A 1.710(17) .
C9 C10 1.523(7) .
C10 O4A 1.415(9) .
C10 O4 1.476(8) .
C20 O5 1.234(10) .
C20 O5A 1.321(12) .
C20 C21 1.498(5) .
C21 C22 1.384(5) .
C21 C26 1.398(5) .
C22 C23 1.385(4) .
C23 C24 1.409(5) .
C23 C27 1.497(5) .
C24 C25 1.381(5) .
C25 C26 1.382(5) .
C25 C35 1.543(5) .
C27 O6 1.185(6) .
C27 O6A 1.430(11) .
C28 C33 1.392(5) .
C28 C29 1.395(5) .
C29 C30 1.391(5) .
C30 C31 1.398(7) .
C30 C34 1.521(7) .
C31 C32 1.367(7) .
C32 C33 1.387(5) .
C35 C38A 1.45(2) .
C35 C37 1.526(7) .
C35 C36 1.529(7) .
C35 C38 1.553(7) .
C35 C37A 1.57(2) .
C35 C36A 1.62(3) .
O2 C4 1.427(13) .
O2 C5 1.438(11) .
O4 C11 1.457(10) .
C1 C2 1.508(13) .
C3 C4 1.48(2) .
C5 C6 1.471(19) .
C11 C12 1.542(12) .
C13 C14 1.582(11) .
C14 C15 1.400(7) .
C14 C19 1.400(7) .
C15 C16 1.400(7) .
C16 C17 1.400(7) .
C17 C18 1.400(7) .
C18 C19 1.400(7) .
O2A C5A 1.23(2) .
O2A C4A 1.35(2) .
O4A C11A 1.445(11) .
C1A C2A 1.453(15) .
C3A C4A 1.36(3) .
C5A C6A 1.56(3) .
C11A C12A 1.394(18) .
C13A C14A 1.478(11) .
C14A C15A 1.358(9) .
C14A C19A 1.358(9) .
C15A C16A 1.358(9) .
C16A C17A 1.358(9) .
C17A C18A 1.358(9) .
C18A C19A 1.358(9) .
O1S C2SA 1.480(16) .
O1S C1S 1.536(6) .
O1S C2S 1.553(8) .
C1S C2SA 1.424(18) 3_676
C1S C2S 1.474(7) 3_676
C2S C1S 1.474(7) 3_676
C2SA C1S 1.424(18) 3_676
