#------------------------------------------------------------------------------
#$Date: 2016-10-07 10:37:42 +0300 (Fri, 07 Oct 2016) $
#$Revision: 187017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/42/4304236.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_4304236
loop_
_publ_author_name
'Ajay Venugopal'
'Raphael J. F. Berger'
'Alexander Willner'
'Tania Pape'
'Norbert W. Mitzel'
_publ_section_title
;
Potassium Hydroxylamine Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4506
_journal_page_last               4512
_journal_paper_doi               10.1021/ic701701e
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C18 H41 K N2 O3.5'
_chemical_formula_weight         380.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           76
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4w'
_symmetry_space_group_name_H-M   'P 41'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.5356(13)
_cell_length_b                   10.5356(13)
_cell_length_c                   41.326(8)
_cell_measurement_reflns_used    969
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      21.29
_cell_measurement_theta_min      2.43
_cell_volume                     4587.1(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      153(2)
_diffrn_detector_area_resol_mean 80
_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 ans omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1134
_diffrn_reflns_av_sigmaI/netI    0.1315
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            52460
_diffrn_reflns_theta_full        30.05
_diffrn_reflns_theta_max         30.05
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.250
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.876
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         13335
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.888
_refine_ls_R_factor_all          0.1047
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0488P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1256
_reflns_number_gt                7872
_reflns_number_total             13335
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701701e-file007.cif
_cod_data_source_block           nok2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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        4587.2(12)
_cod_database_code               4304236
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+1/4'
'y, -x, z+3/4'
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 0.63832(6) 0.62765(5) 0.164857(16) 0.02697(14) Uani 1 1 d . . .
O2 O 0.78731(19) 0.92529(17) 0.16733(5) 0.0317(5) Uani 1 1 d D . .
N2 N 0.8289(2) 0.8210(2) 0.18699(5) 0.0254(5) Uani 1 1 d . . .
K2 K 0.77358(6) 1.13228(5) 0.135799(16) 0.02679(14) Uani 1 1 d . . .
O1 O 0.62415(18) 0.83366(17) 0.13284(5) 0.0293(5) Uani 1 1 d D . .
N1 N 0.5805(2) 0.9387(2) 0.11307(6) 0.0257(5) Uani 1 1 d . . .
N3 N 0.5747(2) 0.4376(2) 0.11368(6) 0.0285(6) Uani 1 1 d . . .
O3 O 0.6587(2) 0.34017(18) 0.12554(5) 0.0353(5) Uani 1 1 d . . .
N4 N 0.8376(2) 1.3221(2) 0.18711(6) 0.0291(6) Uani 1 1 d . . .
O4 O 0.7541(2) 1.42106(18) 0.17503(5) 0.0343(5) Uani 1 1 d D . .
C21 C 0.8081(3) 0.8607(3) 0.22098(7) 0.0310(7) Uani 1 1 d . . .
H21A H 0.8441 0.9476 0.2242 0.037 Uiso 1 1 calc R . .
C23 C 0.6677(3) 0.8641(3) 0.22702(8) 0.0401(8) Uani 1 1 d . . .
H23A H 0.6256 0.9098 0.2094 0.060 Uiso 1 1 calc R . .
H23B H 0.6508 0.9074 0.2476 0.060 Uiso 1 1 calc R . .
H23C H 0.6348 0.7771 0.2281 0.060 Uiso 1 1 calc R . .
C24 C 0.8705(3) 0.7690(4) 0.24481(8) 0.0445(9) Uani 1 1 d . . .
H24A H 0.9630 0.7790 0.2438 0.067 Uiso 1 1 calc R . .
H24B H 0.8478 0.6816 0.2391 0.067 Uiso 1 1 calc R . .
H24C H 0.8409 0.7876 0.2668 0.067 Uiso 1 1 calc R . .
C22 C 0.9638(3) 0.7993(3) 0.17899(7) 0.0313(7) Uani 1 1 d . . .
H22A H 0.9944 0.7286 0.1932 0.038 Uiso 1 1 calc R . .
C25 C 1.0509(3) 0.9133(3) 0.18504(9) 0.0463(9) Uani 1 1 d . . .
H25A H 1.0451 0.9387 0.2078 0.069 Uiso 1 1 calc R . .
H25B H 1.0247 0.9842 0.1712 0.069 Uiso 1 1 calc R . .
H25C H 1.1387 0.8899 0.1800 0.069 Uiso 1 1 calc R . .
C26 C 0.9735(3) 0.7537(3) 0.14445(7) 0.0411(8) Uani 1 1 d . . .
H26A H 0.9147 0.6828 0.1411 0.062 Uiso 1 1 calc R . .
H26B H 1.0605 0.7253 0.1401 0.062 Uiso 1 1 calc R . .
H26C H 0.9517 0.8232 0.1297 0.062 Uiso 1 1 calc R . .
C11 C 0.4453(3) 0.9576(3) 0.12103(7) 0.0309(7) Uani 1 1 d . . .
H11A H 0.4129 1.0270 0.1067 0.037 Uiso 1 1 calc R . .
C13 C 0.3615(3) 0.8427(3) 0.11551(8) 0.0442(9) Uani 1 1 d . . .
H13A H 0.3623 0.8203 0.0925 0.066 Uiso 1 1 calc R . .
H13B H 0.2745 0.8623 0.1222 0.066 Uiso 1 1 calc R . .
H13C H 0.3936 0.7711 0.1283 0.066 Uiso 1 1 calc R . .
C14 C 0.4333(3) 1.0040(3) 0.15582(8) 0.0435(9) Uani 1 1 d . . .
H14A H 0.4899 1.0766 0.1592 0.065 Uiso 1 1 calc R . .
H14B H 0.4569 0.9354 0.1707 0.065 Uiso 1 1 calc R . .
H14C H 0.3454 1.0297 0.1600 0.065 Uiso 1 1 calc R . .
C12 C 0.6023(3) 0.8996(3) 0.07932(7) 0.0286(7) Uani 1 1 d . . .
H12A H 0.5684 0.8119 0.0761 0.034 Uiso 1 1 calc R . .
C15 C 0.7455(3) 0.8992(3) 0.07305(8) 0.0400(8) Uani 1 1 d . . .
H15A H 0.7892 0.8593 0.0914 0.060 Uiso 1 1 calc R . .
H15B H 0.7756 0.9866 0.0705 0.060 Uiso 1 1 calc R . .
H15C H 0.7635 0.8513 0.0532 0.060 Uiso 1 1 calc R . .
C16 C 0.5384(3) 0.9885(3) 0.05541(8) 0.0412(9) Uani 1 1 d . . .
H16A H 0.4464 0.9748 0.0559 0.062 Uiso 1 1 calc R . .
H16B H 0.5704 0.9714 0.0336 0.062 Uiso 1 1 calc R . .
H16C H 0.5572 1.0766 0.0613 0.062 Uiso 1 1 calc R . .
C31 C 0.4470(3) 0.3788(3) 0.11319(8) 0.0368(8) Uani 1 1 d . . .
H31A H 0.4530 0.2942 0.1023 0.044 Uiso 1 1 calc R . .
C33 C 0.3516(3) 0.4611(4) 0.09472(9) 0.0513(10) Uani 1 1 d . . .
H33A H 0.3702 0.4572 0.0715 0.077 Uiso 1 1 calc R . .
H33B H 0.3582 0.5492 0.1022 0.077 Uiso 1 1 calc R . .
H33C H 0.2655 0.4297 0.0987 0.077 Uiso 1 1 calc R . .
C34 C 0.4025(4) 0.3593(4) 0.14749(9) 0.0537(10) Uani 1 1 d . . .
H34A H 0.4677 0.3134 0.1597 0.081 Uiso 1 1 calc R . .
H34B H 0.3236 0.3100 0.1474 0.081 Uiso 1 1 calc R . .
H34C H 0.3872 0.4420 0.1576 0.081 Uiso 1 1 calc R . .
C32 C 0.6202(3) 0.4758(3) 0.08146(7) 0.0349(7) Uani 1 1 d . . .
H32A H 0.5592 0.5396 0.0725 0.042 Uiso 1 1 calc R . .
C35 C 0.7484(3) 0.5401(3) 0.08513(8) 0.0466(9) Uani 1 1 d . . .
H35A H 0.7402 0.6133 0.0996 0.070 Uiso 1 1 calc R . .
H35B H 0.7783 0.5687 0.0639 0.070 Uiso 1 1 calc R . .
H35C H 0.8095 0.4797 0.0943 0.070 Uiso 1 1 calc R . .
C36 C 0.6289(4) 0.3651(4) 0.05745(8) 0.0520(11) Uani 1 1 d . . .
H36A H 0.5440 0.3297 0.0539 0.078 Uiso 1 1 calc R . .
H36B H 0.6846 0.2992 0.0663 0.078 Uiso 1 1 calc R . .
H36C H 0.6635 0.3957 0.0369 0.078 Uiso 1 1 calc R . .
C41 C 0.7880(3) 1.2849(3) 0.21895(7) 0.0342(7) Uani 1 1 d . . .
H41A H 0.8472 1.2198 0.2280 0.041 Uiso 1 1 calc R . .
C43 C 0.6606(3) 1.2217(3) 0.21468(8) 0.0439(9) Uani 1 1 d . . .
H43A H 0.6703 1.1462 0.2011 0.066 Uiso 1 1 calc R . .
H43B H 0.6016 1.2811 0.2043 0.066 Uiso 1 1 calc R . .
H43C H 0.6273 1.1967 0.2359 0.066 Uiso 1 1 calc R . .
C44 C 0.7800(4) 1.3921(4) 0.24350(8) 0.0480(10) Uani 1 1 d . . .
H44A H 0.8638 1.4313 0.2460 0.072 Uiso 1 1 calc R . .
H44B H 0.7519 1.3581 0.2644 0.072 Uiso 1 1 calc R . .
H44C H 0.7191 1.4559 0.2360 0.072 Uiso 1 1 calc R . .
C42 C 0.9648(3) 1.3784(3) 0.18815(8) 0.0369(8) Uani 1 1 d . . .
H42A H 0.9596 1.4621 0.1995 0.044 Uiso 1 1 calc R . .
C45 C 1.0588(3) 1.2954(4) 0.20587(10) 0.0542(10) Uani 1 1 d . . .
H45A H 1.0388 1.2952 0.2290 0.081 Uiso 1 1 calc R . .
H45B H 1.1448 1.3286 0.2026 0.081 Uiso 1 1 calc R . .
H45C H 1.0539 1.2086 0.1975 0.081 Uiso 1 1 calc R . .
C46 C 1.0106(3) 1.4004(4) 0.15391(9) 0.0521(10) Uani 1 1 d . . .
H46A H 0.9446 1.4447 0.1416 0.078 Uiso 1 1 calc R . .
H46B H 1.0290 1.3186 0.1436 0.078 Uiso 1 1 calc R . .
H46C H 1.0878 1.4522 0.1543 0.078 Uiso 1 1 calc R . .
O100 O 0.4397(2) 0.6038(3) 0.20823(7) 0.0631(8) Uani 1 1 d . . .
C101 C 0.3341(5) 0.6839(5) 0.20636(13) 0.0867(16) Uani 1 1 d . . .
H10A H 0.2976 0.6819 0.1843 0.104 Uiso 1 1 calc R . .
H10B H 0.3588 0.7723 0.2114 0.104 Uiso 1 1 calc R . .
C102 C 0.2394(4) 0.6372(5) 0.23035(11) 0.0710(13) Uani 1 1 d . . .
H10C H 0.2023 0.7088 0.2426 0.085 Uiso 1 1 calc R . .
H10D H 0.1701 0.5906 0.2194 0.085 Uiso 1 1 calc R . .
C103 C 0.3103(4) 0.5523(5) 0.25203(10) 0.0719(14) Uani 1 1 d . . .
H10E H 0.2567 0.4806 0.2593 0.086 Uiso 1 1 calc R . .
H10F H 0.3420 0.5987 0.2712 0.086 Uiso 1 1 calc R . .
C104 C 0.4163(4) 0.5073(4) 0.23168(10) 0.0609(11) Uani 1 1 d . . .
H10G H 0.4929 0.4928 0.2451 0.073 Uiso 1 1 calc R . .
H10H H 0.3934 0.4266 0.2209 0.073 Uiso 1 1 calc R . .
O200 O 0.9805(2) 1.1497(3) 0.09526(6) 0.0555(7) Uani 1 1 d . . .
C201 C 0.9948(4) 1.2457(5) 0.07221(10) 0.0653(12) Uani 1 1 d . . .
H20A H 1.0256 1.3247 0.0825 0.078 Uiso 1 1 calc R . .
H20B H 0.9128 1.2635 0.0614 0.078 Uiso 1 1 calc R . .
C202 C 1.0902(4) 1.1973(6) 0.04815(11) 0.0890(17) Uani 1 1 d . . .
H20C H 1.0488 1.1468 0.0309 0.107 Uiso 1 1 calc R . .
H20D H 1.1383 1.2679 0.0382 0.107 Uiso 1 1 calc R . .
C203 C 1.1732(4) 1.1172(5) 0.06861(12) 0.0799(15) Uani 1 1 d . . .
H20E H 1.2051 1.0434 0.0562 0.096 Uiso 1 1 calc R . .
H20F H 1.2466 1.1667 0.0767 0.096 Uiso 1 1 calc R . .
C204 C 1.0931(5) 1.0755(5) 0.09551(12) 0.0847(16) Uani 1 1 d . . .
H20G H 1.0718 0.9845 0.0931 0.102 Uiso 1 1 calc R . .
H20H H 1.1385 1.0870 0.1163 0.102 Uiso 1 1 calc R . .
O301 O 0.3436(8) 1.0725(12) 0.24937(18) 0.323(6) Uani 1 1 d D . .
C302 C 0.4079(9) 1.1289(15) 0.2766(3) 0.332(11) Uani 1 1 d D . .
H30A H 0.4898 1.0857 0.2807 0.398 Uiso 1 1 calc R . .
H30B H 0.4243 1.2201 0.2726 0.398 Uiso 1 1 calc R . .
C303 C 0.3251(11) 1.1131(12) 0.30319(18) 0.250(7) Uani 1 1 d D . .
H30C H 0.3308 1.1858 0.3183 0.300 Uiso 1 1 calc R . .
H30D H 0.3440 1.0338 0.3151 0.300 Uiso 1 1 calc R . .
C304 C 0.2008(8) 1.1073(14) 0.2878(3) 0.287(8) Uani 1 1 d D . .
H30E H 0.1738 1.1905 0.2791 0.344 Uiso 1 1 calc R . .
H30F H 0.1347 1.0737 0.3026 0.344 Uiso 1 1 calc R . .
C305 C 0.2348(11) 1.0142(11) 0.2614(2) 0.221(6) Uani 1 1 d D . .
H30G H 0.2531 0.9286 0.2701 0.265 Uiso 1 1 calc R . .
H30H H 0.1674 1.0081 0.2448 0.265 Uiso 1 1 calc R . .
H1 H 0.717(4) 0.869(5) 0.1484(13) 0.18(3) Uiso 1 1 d D . .
H2 H 0.710(4) 1.382(5) 0.1498(7) 0.120(18) Uiso 1 1 d D . .
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
_geom_angle_publ_flag
O4 K1 O1 147.99(7) 1_545 . ?
O4 K1 O100 100.30(8) 1_545 . ?
O1 K1 O100 111.69(8) . . ?
O4 K1 N3 69.47(6) 1_545 . ?
O1 K1 N3 100.97(7) . . ?
O100 K1 N3 103.18(8) . . ?
O4 K1 N2 102.17(7) 1_545 . ?
O1 K1 N2 67.62(6) . . ?
O100 K1 N2 111.71(8) . . ?
N3 K1 N2 145.09(7) . . ?
O4 K1 H1 133.5(10) 1_545 . ?
O1 K1 H1 26.4(6) . . ?
O100 K1 H1 118.1(12) . . ?
N3 K1 H1 120.7(9) . . ?
N2 K1 H1 41.3(6) . . ?
N2 O2 K2 164.49(16) . . ?
N2 O2 H1 100(3) . . ?
K2 O2 H1 93(3) . . ?
O2 N2 C22 106.6(2) . . ?
O2 N2 C21 106.0(2) . . ?
C22 N2 C21 113.4(2) . . ?
O2 N2 K1 98.22(13) . . ?
C22 N2 K1 118.04(17) . . ?
C21 N2 K1 112.44(17) . . ?
O3 K2 O2 148.46(7) 1_565 . ?
O3 K2 O200 102.61(8) 1_565 . ?
O2 K2 O200 108.86(8) . . ?
O3 K2 N4 69.44(6) 1_565 . ?
O2 K2 N4 101.37(7) . . ?
O200 K2 N4 102.01(8) . . ?
O3 K2 N1 102.07(7) 1_565 . ?
O2 K2 N1 67.67(6) . . ?
O200 K2 N1 112.79(7) . . ?
N4 K2 N1 145.19(7) . . ?
O3 K2 H1 139.6(9) 1_565 . ?
O2 K2 H1 25.2(6) . . ?
O200 K2 H1 109.7(12) . . ?
N4 K2 H1 124.2(9) . . ?
N1 K2 H1 43.1(5) . . ?
O3 K2 H2 26.0(4) 1_565 . ?
O2 K2 H2 136.0(8) . . ?
O200 K2 H2 104.8(11) . . ?
N4 K2 H2 43.5(4) . . ?
N1 K2 H2 122.6(8) . . ?
H1 K2 H2 145.5(16) . . ?
N1 O1 K1 164.07(15) . . ?
N1 O1 H1 108(3) . . ?
K1 O1 H1 87(3) . . ?
O1 N1 C12 105.8(2) . . ?
O1 N1 C11 106.5(2) . . ?
C12 N1 C11 113.6(2) . . ?
O1 N1 K2 97.23(13) . . ?
C12 N1 K2 112.15(17) . . ?
C11 N1 K2 119.19(17) . . ?
O3 N3 C32 107.6(2) . . ?
O3 N3 C31 105.3(2) . . ?
C32 N3 C31 113.5(2) . . ?
O3 N3 K1 95.67(14) . . ?
C32 N3 K1 112.58(17) . . ?
C31 N3 K1 119.59(18) . . ?
N3 O3 K2 164.63(16) . 1_545 ?
O4 N4 C42 105.9(2) . . ?
O4 N4 C41 106.5(2) . . ?
C42 N4 C41 114.0(2) . . ?
O4 N4 K2 95.72(13) . . ?
C42 N4 K2 119.81(18) . . ?
C41 N4 K2 112.11(17) . . ?
N4 O4 K1 165.11(16) . 1_565 ?
N4 O4 H2 107(2) . . ?
K1 O4 H2 88(2) 1_565 . ?
N2 C21 C23 108.0(2) . . ?
N2 C21 C24 111.6(3) . . ?
C23 C21 C24 109.4(3) . . ?
N2 C21 H21A 109.2 . . ?
C23 C21 H21A 109.2 . . ?
C24 C21 H21A 109.2 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C22 C26 109.0(2) . . ?
N2 C22 C25 114.7(3) . . ?
C26 C22 C25 111.3(3) . . ?
N2 C22 H22A 107.1 . . ?
C26 C22 H22A 107.1 . . ?
C25 C22 H22A 107.1 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N1 C11 C13 114.8(3) . . ?
N1 C11 C14 109.5(2) . . ?
C13 C11 C14 110.5(3) . . ?
N1 C11 H11A 107.2 . . ?
C13 C11 H11A 107.2 . . ?
C14 C11 H11A 107.2 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C12 C16 112.0(2) . . ?
N1 C12 C15 108.4(2) . . ?
C16 C12 C15 109.2(3) . . ?
N1 C12 H12A 109.1 . . ?
C16 C12 H12A 109.1 . . ?
C15 C12 H12A 109.1 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C31 C34 109.1(3) . . ?
N3 C31 C33 111.5(3) . . ?
C34 C31 C33 110.0(3) . . ?
N3 C31 H31A 108.8 . . ?
C34 C31 H31A 108.8 . . ?
C33 C31 H31A 108.8 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N3 C32 C35 108.7(2) . . ?
N3 C32 C36 113.4(3) . . ?
C35 C32 C36 110.5(3) . . ?
N3 C32 H32A 108.0 . . ?
C35 C32 H32A 108.0 . . ?
C36 C32 H32A 108.0 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N4 C41 C43 109.3(2) . . ?
N4 C41 C44 114.8(3) . . ?
C43 C41 C44 110.9(3) . . ?
N4 C41 H41A 107.2 . . ?
C43 C41 H41A 107.2 . . ?
C44 C41 H41A 107.2 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N4 C42 C45 112.3(3) . . ?
N4 C42 C46 109.0(3) . . ?
C45 C42 C46 109.5(3) . . ?
N4 C42 H42A 108.7 . . ?
C45 C42 H42A 108.7 . . ?
C46 C42 H42A 108.7 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C46 H46A 109.5 . . ?
C42 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C42 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C101 O100 C104 109.3(3) . . ?
C101 O100 K1 120.8(2) . . ?
C104 O100 K1 129.5(2) . . ?
O100 C101 C102 107.3(4) . . ?
O100 C101 H10A 110.3 . . ?
C102 C101 H10A 110.3 . . ?
O100 C101 H10B 110.3 . . ?
C102 C101 H10B 110.3 . . ?
H10A C101 H10B 108.5 . . ?
C103 C102 C101 105.4(4) . . ?
C103 C102 H10C 110.7 . . ?
C101 C102 H10C 110.7 . . ?
C103 C102 H10D 110.7 . . ?
C101 C102 H10D 110.7 . . ?
H10C C102 H10D 108.8 . . ?
C102 C103 C104 103.5(4) . . ?
C102 C103 H10E 111.1 . . ?
C104 C103 H10E 111.1 . . ?
C102 C103 H10F 111.1 . . ?
C104 C103 H10F 111.1 . . ?
H10E C103 H10F 109.0 . . ?
O100 C104 C103 106.8(4) . . ?
O100 C104 H10G 110.4 . . ?
C103 C104 H10G 110.4 . . ?
O100 C104 H10H 110.4 . . ?
C103 C104 H10H 110.4 . . ?
H10G C104 H10H 108.6 . . ?
C201 O200 C204 108.3(3) . . ?
C201 O200 K2 123.2(2) . . ?
C204 O200 K2 128.3(2) . . ?
O200 C201 C202 106.1(4) . . ?
O200 C201 H20A 110.5 . . ?
C202 C201 H20A 110.5 . . ?
O200 C201 H20B 110.5 . . ?
C202 C201 H20B 110.5 . . ?
H20A C201 H20B 108.7 . . ?
C203 C202 C201 102.2(4) . . ?
C203 C202 H20C 111.3 . . ?
C201 C202 H20C 111.3 . . ?
C203 C202 H20D 111.3 . . ?
C201 C202 H20D 111.3 . . ?
H20C C202 H20D 109.2 . . ?
C204 C203 C202 105.3(4) . . ?
C204 C203 H20E 110.7 . . ?
C202 C203 H20E 110.7 . . ?
C204 C203 H20F 110.7 . . ?
C202 C203 H20F 110.7 . . ?
H20E C203 H20F 108.8 . . ?
O200 C204 C203 108.2(3) . . ?
O200 C204 H20G 110.1 . . ?
C203 C204 H20G 110.1 . . ?
O200 C204 H20H 110.1 . . ?
C203 C204 H20H 110.1 . . ?
H20G C204 H20H 108.4 . . ?
C305 O301 C302 106.9(5) . . ?
C303 C302 O301 105.6(5) . . ?
C303 C302 H30A 110.6 . . ?
O301 C302 H30A 110.6 . . ?
C303 C302 H30B 110.6 . . ?
O301 C302 H30B 110.6 . . ?
H30A C302 H30B 108.8 . . ?
C302 C303 C304 102.8(6) . . ?
C302 C303 H30C 111.2 . . ?
C304 C303 H30C 111.2 . . ?
C302 C303 H30D 111.2 . . ?
C304 C303 H30D 111.2 . . ?
H30C C303 H30D 109.1 . . ?
C303 C304 C305 97.4(6) . . ?
C303 C304 H30E 112.3 . . ?
C305 C304 H30E 112.3 . . ?
C303 C304 H30F 112.3 . . ?
C305 C304 H30F 112.3 . . ?
H30E C304 H30F 109.9 . . ?
O301 C305 C304 99.6(6) . . ?
O301 C305 H30G 111.9 . . ?
C304 C305 H30G 111.9 . . ?
O301 C305 H30H 111.9 . . ?
C304 C305 H30H 111.9 . . ?
H30G C305 H30H 109.6 . . ?
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 O4 2.530(2) 1_545 ?
K1 O1 2.5462(19) . ?
K1 O100 2.767(2) . ?
K1 N3 2.988(2) . ?
K1 N2 3.003(2) . ?
K1 H1 2.76(6) . ?
O2 N2 1.435(3) . ?
O2 K2 2.5447(19) . ?
O2 H1 1.229(8) . ?
N2 C22 1.477(4) . ?
N2 C21 1.482(4) . ?
K2 O3 2.538(2) 1_565 ?
K2 O200 2.756(2) . ?
K2 N4 2.992(2) . ?
K2 N1 3.030(2) . ?
K2 H1 2.88(6) . ?
K2 H2 2.78(5) . ?
O1 N1 1.450(3) . ?
O1 H1 1.229(8) . ?
N1 C12 1.472(4) . ?
N1 C11 1.476(4) . ?
N3 O3 1.441(3) . ?
N3 C32 1.472(4) . ?
N3 C31 1.481(4) . ?
O3 K2 2.538(2) 1_545 ?
N4 O4 1.453(3) . ?
N4 C42 1.466(4) . ?
N4 C41 1.469(4) . ?
O4 K1 2.530(2) 1_565 ?
O4 H2 1.217(2) . ?
C21 C23 1.501(4) . ?
C21 C24 1.528(4) . ?
C21 H21A 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C22 C26 1.510(4) . ?
C22 C25 1.533(4) . ?
C22 H22A 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C11 C13 1.516(4) . ?
C11 C14 1.524(4) . ?
C11 H11A 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C12 C16 1.518(4) . ?
C12 C15 1.531(4) . ?
C12 H12A 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C31 C34 1.507(5) . ?
C31 C33 1.532(4) . ?
C31 H31A 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C32 C35 1.518(5) . ?
C32 C36 1.534(4) . ?
C32 H32A 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C41 C43 1.508(5) . ?
C41 C44 1.520(4) . ?
C41 H41A 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C42 C45 1.510(5) . ?
C42 C46 1.513(5) . ?
C42 H42A 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
O100 C101 1.399(5) . ?
O100 C104 1.427(5) . ?
C101 C102 1.490(6) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 C103 1.469(6) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 C104 1.477(5) . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
O200 C201 1.398(5) . ?
O200 C204 1.420(5) . ?
C201 C202 1.503(6) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C202 C203 1.481(6) . ?
C202 H20C 0.9900 . ?
C202 H20D 0.9900 . ?
C203 C204 1.464(6) . ?
C203 H20E 0.9900 . ?
C203 H20F 0.9900 . ?
C204 H20G 0.9900 . ?
C204 H20H 0.9900 . ?
O301 C305 1.391(7) . ?
O301 C302 1.442(7) . ?
C302 C303 1.412(8) . ?
C302 H30A 0.9900 . ?
C302 H30B 0.9900 . ?
C303 C304 1.457(8) . ?
C303 H30C 0.9900 . ?
C303 H30D 0.9900 . ?
C304 C305 1.512(8) . ?
C304 H30E 0.9900 . ?
C304 H30F 0.9900 . ?
C305 H30G 0.9900 . ?
C305 H30H 0.9900 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O2 1.229(8) 1.229(8) 2.433(2) 163(5) .
O4 H2 O3 1.217(2) 1.217(2) 2.433(3) 176(5) 1_565
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
K2 O2 N2 C22 -37.9(7) . . . . ?
K2 O2 N2 C21 83.2(6) . . . . ?
K2 O2 N2 K1 -160.5(5) . . . . ?
O4 K1 N2 O2 154.02(14) 1_545 . . . ?
O1 K1 N2 O2 5.89(12) . . . . ?
O100 K1 N2 O2 -99.56(15) . . . . ?
N3 K1 N2 O2 82.57(17) . . . . ?
O4 K1 N2 C22 40.22(19) 1_545 . . . ?
O1 K1 N2 C22 -107.92(19) . . . . ?
O100 K1 N2 C22 146.64(18) . . . . ?
N3 K1 N2 C22 -31.2(2) . . . . ?
O4 K1 N2 C21 -94.83(18) 1_545 . . . ?
O1 K1 N2 C21 117.03(18) . . . . ?
O100 K1 N2 C21 11.59(19) . . . . ?
N3 K1 N2 C21 -166.29(16) . . . . ?
N2 O2 K2 O3 -124.7(6) . . . 1_565 ?
N2 O2 K2 O200 51.4(6) . . . . ?
N2 O2 K2 N4 -55.6(6) . . . . ?
N2 O2 K2 N1 159.0(6) . . . . ?
O4 K1 O1 N1 126.9(5) 1_545 . . . ?
O100 K1 O1 N1 -50.9(6) . . . . ?
N3 K1 O1 N1 58.2(6) . . . . ?
N2 K1 O1 N1 -156.3(6) . . . . ?
K1 O1 N1 C12 -86.5(6) . . . . ?
K1 O1 N1 C11 34.6(7) . . . . ?
K1 O1 N1 K2 158.0(5) . . . . ?
O3 K2 N1 O1 -154.73(13) 1_565 . . . ?
O2 K2 N1 O1 -6.04(12) . . . . ?
O200 K2 N1 O1 95.88(15) . . . . ?
N4 K2 N1 O1 -83.48(17) . . . . ?
O3 K2 N1 C12 94.96(17) 1_565 . . . ?
O2 K2 N1 C12 -116.35(18) . . . . ?
O200 K2 N1 C12 -14.44(19) . . . . ?
N4 K2 N1 C12 166.21(16) . . . . ?
O3 K2 N1 C11 -41.25(19) 1_565 . . . ?
O2 K2 N1 C11 107.44(19) . . . . ?
O200 K2 N1 C11 -150.64(18) . . . . ?
N4 K2 N1 C11 30.0(2) . . . . ?
O4 K1 N3 O3 -3.11(13) 1_545 . . . ?
O1 K1 N3 O3 145.07(14) . . . . ?
O100 K1 N3 O3 -99.33(16) . . . . ?
N2 K1 N3 O3 78.64(18) . . . . ?
O4 K1 N3 C32 -114.9(2) 1_545 . . . ?
O1 K1 N3 C32 33.32(19) . . . . ?
O100 K1 N3 C32 148.92(19) . . . . ?
N2 K1 N3 C32 -33.1(2) . . . . ?
O4 K1 N3 C31 108.1(2) 1_545 . . . ?
O1 K1 N3 C31 -103.71(19) . . . . ?
O100 K1 N3 C31 11.9(2) . . . . ?
N2 K1 N3 C31 -170.14(17) . . . . ?
C32 N3 O3 K2 -76.3(7) . . . 1_545 ?
C31 N3 O3 K2 45.0(7) . . . 1_545 ?
K1 N3 O3 K2 167.8(6) . . . 1_545 ?
O3 K2 N4 O4 2.86(13) 1_565 . . . ?
O2 K2 N4 O4 -145.69(14) . . . . ?
O200 K2 N4 O4 101.98(15) . . . . ?
N1 K2 N4 O4 -78.63(18) . . . . ?
O3 K2 N4 C42 -109.2(2) 1_565 . . . ?
O2 K2 N4 C42 102.29(19) . . . . ?
O200 K2 N4 C42 -10.0(2) . . . . ?
N1 K2 N4 C42 169.35(17) . . . . ?
O3 K2 N4 C41 113.23(19) 1_565 . . . ?
O2 K2 N4 C41 -35.32(19) . . . . ?
O200 K2 N4 C41 -147.64(18) . . . . ?
N1 K2 N4 C41 31.7(2) . . . . ?
C42 N4 O4 K1 -47.5(7) . . . 1_565 ?
C41 N4 O4 K1 74.2(7) . . . 1_565 ?
K2 N4 O4 K1 -170.7(6) . . . 1_565 ?
O2 N2 C21 C23 70.2(3) . . . . ?
C22 N2 C21 C23 -173.2(2) . . . . ?
K1 N2 C21 C23 -36.0(3) . . . . ?
O2 N2 C21 C24 -169.5(2) . . . . ?
C22 N2 C21 C24 -52.9(3) . . . . ?
K1 N2 C21 C24 84.3(2) . . . . ?
O2 N2 C22 C26 -66.3(3) . . . . ?
C21 N2 C22 C26 177.4(2) . . . . ?
K1 N2 C22 C26 42.8(3) . . . . ?
O2 N2 C22 C25 59.3(3) . . . . ?
C21 N2 C22 C25 -57.0(3) . . . . ?
K1 N2 C22 C25 168.41(19) . . . . ?
O1 N1 C11 C13 -58.1(3) . . . . ?
C12 N1 C11 C13 57.8(3) . . . . ?
K2 N1 C11 C13 -166.55(19) . . . . ?
O1 N1 C11 C14 66.8(3) . . . . ?
C12 N1 C11 C14 -177.2(2) . . . . ?
K2 N1 C11 C14 -41.6(3) . . . . ?
O1 N1 C12 C16 169.0(2) . . . . ?
C11 N1 C12 C16 52.6(3) . . . . ?
K2 N1 C12 C16 -86.2(2) . . . . ?
O1 N1 C12 C15 -70.5(3) . . . . ?
C11 N1 C12 C15 173.1(2) . . . . ?
K2 N1 C12 C15 34.4(3) . . . . ?
O3 N3 C31 C34 70.0(3) . . . . ?
C32 N3 C31 C34 -172.6(3) . . . . ?
K1 N3 C31 C34 -35.9(3) . . . . ?
O3 N3 C31 C33 -168.4(3) . . . . ?
C32 N3 C31 C33 -50.9(3) . . . . ?
K1 N3 C31 C33 85.7(3) . . . . ?
O3 N3 C32 C35 -66.5(3) . . . . ?
C31 N3 C32 C35 177.4(2) . . . . ?
K1 N3 C32 C35 37.7(3) . . . . ?
O3 N3 C32 C36 56.9(3) . . . . ?
C31 N3 C32 C36 -59.2(3) . . . . ?
K1 N3 C32 C36 161.0(2) . . . . ?
O4 N4 C41 C43 66.9(3) . . . . ?
C42 N4 C41 C43 -176.7(3) . . . . ?
K2 N4 C41 C43 -36.5(3) . . . . ?
O4 N4 C41 C44 -58.4(3) . . . . ?
C42 N4 C41 C44 58.0(3) . . . . ?
K2 N4 C41 C44 -161.8(2) . . . . ?
O4 N4 C42 C45 169.6(3) . . . . ?
C41 N4 C42 C45 52.9(4) . . . . ?
K2 N4 C42 C45 -84.0(3) . . . . ?
O4 N4 C42 C46 -68.9(3) . . . . ?
C41 N4 C42 C46 174.4(3) . . . . ?
K2 N4 C42 C46 37.6(3) . . . . ?
O4 K1 O100 C101 -165.9(3) 1_545 . . . ?
O1 K1 O100 C101 12.9(4) . . . . ?
N3 K1 O100 C101 -94.8(3) . . . . ?
N2 K1 O100 C101 86.4(3) . . . . ?
O4 K1 O100 C104 5.0(3) 1_545 . . . ?
O1 K1 O100 C104 -176.2(3) . . . . ?
N3 K1 O100 C104 76.1(3) . . . . ?
N2 K1 O100 C104 -102.7(3) . . . . ?
C104 O100 C101 C102 1.1(6) . . . . ?
K1 O100 C101 C102 173.6(3) . . . . ?
O100 C101 C102 C103 16.2(6) . . . . ?
C101 C102 C103 C104 -26.2(6) . . . . ?
C101 O100 C104 C103 -18.0(5) . . . . ?
K1 O100 C104 C103 170.3(3) . . . . ?
C102 C103 C104 O100 27.3(5) . . . . ?
O3 K2 O200 C201 -8.9(3) 1_565 . . . ?
O2 K2 O200 C201 173.2(3) . . . . ?
N4 K2 O200 C201 -80.2(3) . . . . ?
N1 K2 O200 C201 100.2(3) . . . . ?
O3 K2 O200 C204 164.7(4) 1_565 . . . ?
O2 K2 O200 C204 -13.2(4) . . . . ?
N4 K2 O200 C204 93.4(4) . . . . ?
N1 K2 O200 C204 -86.2(4) . . . . ?
C204 O200 C201 C202 25.0(5) . . . . ?
K2 O200 C201 C202 -160.3(3) . . . . ?
O200 C201 C202 C203 -32.0(5) . . . . ?
C201 C202 C203 C204 26.7(6) . . . . ?
C201 O200 C204 C203 -7.6(6) . . . . ?
K2 O200 C204 C203 178.0(3) . . . . ?
C202 C203 C204 O200 -13.0(6) . . . . ?
C305 O301 C302 C303 -6.6(18) . . . . ?
O301 C302 C303 C304 -26.7(16) . . . . ?
C302 C303 C304 C305 46.9(12) . . . . ?
C302 O301 C305 C304 35.4(14) . . . . ?
C303 C304 C305 O301 -50.3(10) . . . . ?
