#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/99/7009963.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_7009963
loop_
_publ_author_name
'Sah, Ajay K.'
'Rao, Chebrolu P.'
'Saarenketo, Pauli K.'
'Wegelius, Elina K.'
'Rissanen, Kari'
'Kolehmainen, Erkki'
_publ_section_title
;
 N-Glycosylamines of 4,6-O-ethylidene-α-D-glucopyranose: synthesis,
 characterisation and structure of CO2H, Cl and F ortho-substituted
 phenyl derivatives and metal ion complexes of the CO2H
 derivative†
;
_journal_issue                   20
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3681
_journal_paper_doi               10.1039/b004854m
_journal_year                    2000
_chemical_formula_sum            'C32.5 H47 K2 N2 O17'
_chemical_formula_weight         815.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 122.070(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.5620(10)
_cell_length_b                   13.5010(10)
_cell_length_c                   15.0410(10)
_cell_measurement_temperature    173(2)
_cell_volume                     3710.4(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1998)'
_diffrn_ambient_temperature      173(2)
_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  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10452
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.334
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_F_000             1720
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.106
_refine_ls_goodness_of_fit_obs   1.114
_refine_ls_matrix_type           full
_refine_ls_number_parameters     656
_refine_ls_number_reflns         7437
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.106
_refine_ls_restrained_S_obs      1.114
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_obs          0.0374
_refine_ls_shift/esd_max         0.006
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0514P)²+0.2798P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0983
_refine_ls_wR_factor_obs         0.0943
_reflns_number_observed          6796
_reflns_number_total             7437
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b004854m.txt
_cod_data_source_block           K-L(COOH)(2)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0514P)^2^+0.2798P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0514P)^2^+0.2798P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3710.4(4)
_cod_original_formula_sum        'C32.50 H47 K2 N2 O17'
_cod_database_code               7009963
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
K1 K -0.18200(3) -1.15677(4) -0.04444(5) 0.02839(14) Uani 1 d . .
K2A K -0.5000 -0.19719(5) 0.0000 0.0218(2) Uani 1 d S .
K2B K 0.0000 -1.01796(6) 0.0000 0.0229(2) Uani 1 d S .
C2A C -0.61221(14) -0.0108(2) -0.2152(2) 0.0273(5) Uani 1 d . .
C2B C -0.11127(12) -0.8900(2) 0.0580(2) 0.0207(5) Uani 1 d . .
C4A C -0.59979(13) -0.0321(2) -0.3025(2) 0.0229(5) Uani 1 d . .
C4B C -0.10245(11) -0.8599(2) 0.1613(2) 0.0193(4) Uani 1 d . .
C5A C -0.5801(2) 0.0466(2) -0.3434(2) 0.0320(6) Uani 1 d . .
C5B C -0.08036(14) -0.9331(2) 0.2383(2) 0.0259(5) Uani 1 d . .
C6A C -0.5655(2) 0.0327(2) -0.4210(3) 0.0396(7) Uani 1 d . .
C6B C -0.0656(2) -0.9118(2) 0.3379(2) 0.0301(6) Uani 1 d . .
C7A C -0.5707(2) -0.0614(3) -0.4600(3) 0.0379(7) Uani 1 d . .
C7B C -0.0740(2) -0.8156(2) 0.3608(2) 0.0312(6) Uani 1 d . .
C8A C -0.5893(2) -0.1408(2) -0.4219(2) 0.0286(6) Uani 1 d . .
C8B C -0.09713(14) -0.7413(2) 0.2863(2) 0.0253(5) Uani 1 d . .
C9A C -0.60446(13) -0.1285(2) -0.3427(2) 0.0206(5) Uani 1 d . .
C9B C -0.11262(12) -0.7620(2) 0.1849(2) 0.0190(5) Uani 1 d . .
C11A C -0.61151(13) -0.3087(2) -0.3185(2) 0.0188(5) Uani 1 d . .
H11A H -0.55953(13) -0.3155(2) -0.2989(2) 0.023 Uiso 1 calc R .
C11B C -0.12632(13) -0.5858(2) 0.1358(2) 0.0190(5) Uani 1 d . .
C13A C -0.64517(13) -0.4397(2) -0.4398(2) 0.0193(5) Uani 1 d . .
C13B C -0.16196(14) -0.4504(2) 0.1959(2) 0.0209(5) Uani 1 d . .
C14A C -0.66289(13) -0.5080(2) -0.3757(2) 0.0182(5) Uani 1 d . .
C14B C -0.18203(13) -0.3862(2) 0.1009(2) 0.0192(5) Uani 1 d . .
C15A C -0.61490(13) -0.4822(2) -0.2609(2) 0.0179(5) Uani 1 d . .
C15B C -0.13588(13) -0.4154(2) 0.0567(2) 0.0193(5) Uani 1 d . .
C17A C -0.62480(12) -0.3730(2) -0.2463(2) 0.0180(5) Uani 1 d . .
C17B C -0.13886(13) -0.5270(2) 0.0404(2) 0.0191(5) Uani 1 d . .
C20A C -0.69445(14) -0.6340(2) -0.4992(2) 0.0240(5) Uani 1 d . .
C20B C -0.21073(15) -0.2554(2) 0.1772(2) 0.0236(5) Uani 1 d . .
C21A C -0.6776(2) -0.7391(2) -0.5103(2) 0.0312(6) Uani 1 d . .
C21B C -0.1920(2) -0.1500(2) 0.2127(2) 0.0330(6) Uani 1 d . .
C23A C -0.6912(2) -0.4703(2) -0.5538(2) 0.0266(6) Uani 1 d . .
C23B C -0.2070(2) -0.4177(2) 0.2407(2) 0.0305(6) Uani 1 d . .
C30 C -0.0060(2) -1.1984(2) 0.1885(2) 0.0350(6) Uani 1 d . .
H30A H -0.0174(11) -1.1395(7) 0.2153(5) 0.052 Uiso 1 calc R .
H30B H 0.0471(2) -1.2080(17) 0.2271(3) 0.052 Uiso 1 calc R .
H30C H -0.0292(9) -1.2566(10) 0.1977(3) 0.052 Uiso 1 calc R .
C40 C -0.2431(2) -1.2377(3) -0.2989(4) 0.0529(10) Uani 1 d . .
N10A N -0.62653(12) -0.2082(2) -0.3084(2) 0.0215(4) Uani 1 d . .
N10B N -0.14086(12) -0.6884(2) 0.1081(2) 0.0212(4) Uani 1 d . .
O1A O -0.60946(12) 0.07792(15) -0.1857(2) 0.0378(5) Uani 1 d . .
O1B O -0.11550(11) -0.97973(14) 0.0368(2) 0.0313(4) Uani 1 d . .
O3A O -0.62386(13) -0.0826(2) -0.1724(2) 0.0368(5) Uani 1 d . .
O3B O -0.11185(10) -0.82093(13) -0.00057(13) 0.0246(4) Uani 1 d . .
O12A O -0.66045(9) -0.34009(13) -0.42623(12) 0.0212(4) Uani 1 d . .
O12B O -0.17761(9) -0.55181(13) 0.16339(13) 0.0221(4) Uani 1 d . .
O16A O -0.63137(10) -0.53850(14) -0.19599(14) 0.0229(4) Uani 1 d . .
O16B O -0.16310(10) -0.3639(2) -0.03961(14) 0.0282(4) Uani 1 d . .
O18A O -0.57523(9) -0.34472(14) -0.14008(12) 0.0224(4) Uani 1 d . .
O18B O -0.08498(10) -0.55709(14) 0.0193(2) 0.0268(4) Uani 1 d . .
O19A O -0.65042(9) -0.60830(12) -0.39128(12) 0.0211(4) Uani 1 d . .
O19B O -0.17003(9) -0.28426(13) 0.13113(14) 0.0225(4) Uani 1 d . .
O22A O -0.67702(11) -0.57284(14) -0.55989(13) 0.0283(4) Uani 1 d . .
O22B O -0.19180(11) -0.31442(14) 0.2660(2) 0.0301(4) Uani 1 d . .
O31 O -0.03322(11) -1.1853(2) 0.0789(2) 0.0347(4) Uani 1 d . .
O41 O -0.16891(12) -1.2331(2) -0.2158(2) 0.0307(4) Uani 1 d . .
O60 O -0.5000 0.1528(2) 0.0000 0.0292(6) Uani 1 d S .
H5A H -0.5717(19) 0.1045(30) -0.3081(26) 0.044(10) Uiso 1 d . .
H5B H -0.0757(16) -1.0022(25) 0.2198(23) 0.027(7) Uiso 1 d . .
H6A H -0.5514(20) 0.0861(30) -0.4526(29) 0.051(10) Uiso 1 d . .
H6B H -0.0499(21) -0.9679(30) 0.3916(31) 0.056(11) Uiso 1 d . .
H7A H -0.5551(18) -0.0804(27) -0.5135(26) 0.042(9) Uiso 1 d . .
H7B H -0.0659(21) -0.8014(29) 0.4374(32) 0.058(12) Uiso 1 d . .
H8A H -0.5954(18) -0.1980(28) -0.4444(25) 0.034(9) Uiso 1 d . .
H8B H -0.1070(18) -0.6646(29) 0.3028(26) 0.045(9) Uiso 1 d . .
H10A H -0.6366(20) -0.1821(30) -0.2589(29) 0.054(11) Uiso 1 d . .
H10B H -0.1400(20) -0.7063(28) 0.0523(29) 0.046(10) Uiso 1 d . .
H11B H -0.0734(13) -0.5736(19) 0.1984(19) 0.009(6) Uiso 1 d . .
H13A H -0.5961(17) -0.4463(24) -0.4201(23) 0.028(8) Uiso 1 d . .
H13B H -0.1094(18) -0.4453(25) 0.2529(24) 0.032(8) Uiso 1 d . .
H14A H -0.7121(15) -0.5007(20) -0.4002(20) 0.015(6) Uiso 1 d . .
H14B H -0.2337(15) -0.3975(20) 0.0438(20) 0.017(6) Uiso 1 d . .
H15A H -0.5677(19) -0.4918(24) -0.2417(25) 0.032(8) Uiso 1 d . .
H15B H -0.0873(16) -0.3985(20) 0.1041(21) 0.016(6) Uiso 1 d . .
H16A H -0.6362(19) -0.5897(29) -0.2133(28) 0.035(10) Uiso 1 d . .
H16B H -0.1471(21) -0.3894(31) -0.0691(28) 0.050(11) Uiso 1 d . .
H17A H -0.6762(14) -0.3670(23) -0.2673(19) 0.017(6) Uiso 1 d . .
H17B H -0.1868(17) -0.5426(25) -0.0153(25) 0.030(8) Uiso 1 d . .
H18A H -0.5957(20) -0.3495(34) -0.1050(29) 0.056(11) Uiso 1 d . .
H18B H -0.1036(20) -0.5581(31) -0.0478(31) 0.054(11) Uiso 1 d . .
H20A H -0.7495(14) -0.6232(19) -0.5228(19) 0.010(6) Uiso 1 d . .
H20B H -0.2607(16) -0.2643(24) 0.1282(22) 0.021(7) Uiso 1 d . .
H21C H -0.6258(20) -0.7417(27) -0.4786(27) 0.042(10) Uiso 1 d . .
H21D H -0.7011(18) -0.7583(28) -0.5878(27) 0.041(9) Uiso 1 d . .
H21E H -0.6940(23) -0.7796(36) -0.4772(34) 0.068(13) Uiso 1 d . .
H21F H -0.1409(21) -0.1466(29) 0.2694(28) 0.048(10) Uiso 1 d . .
H21G H -0.1994(17) -0.1063(24) 0.1586(25) 0.031(8) Uiso 1 d . .
H21H H -0.2252(25) -0.1178(36) 0.2362(35) 0.076(14) Uiso 1 d . .
H23C H -0.7388(18) -0.4576(24) -0.5802(24) 0.026(8) Uiso 1 d . .
H23E H -0.2594(17) -0.4333(23) 0.1900(22) 0.025(7) Uiso 1 d . .
H23F H -0.1902(16) -0.4537(24) 0.3125(24) 0.030(8) Uiso 1 d . .
H31A H -0.0285(19) -1.2425(30) 0.0507(27) 0.040(9) Uiso 1 d . .
H40A H -0.2440(20) -1.2561(33) -0.3663(32) 0.057(11) Uiso 1 d . .
H40B H -0.2633(30) -1.1622(47) -0.3125(42) 0.107(18) Uiso 1 d . .
H40C H -0.2723(33) -1.2787(46) -0.2807(45) 0.108(18) Uiso 1 d . .
H41A H -0.1443(26) -1.2864(38) -0.2086(36) 0.072(14) Uiso 1 d . .
H60A H -0.4727(19) 0.1181(30) 0.0510(25) 0.045(10) Uiso 1 d . .
H23D H -0.6721(18) -0.4395(26) -0.6005(26) 0.041(9) Uiso 1 d . .
C50 C -0.5000 -0.6845(5) -0.5000 0.083(2) Uani 1 d S .
H50A H -0.4592(34) -0.7013(7) -0.4294(25) 0.124 Uiso 0.50 calc PR .
H50B H -0.5378(14) -0.6494(37) -0.4949(65) 0.124 Uiso 0.50 calc PR .
H50C H -0.4823(49) -0.6420(32) -0.5348(41) 0.124 Uiso 0.50 calc PR .
O51 O -0.5304(5) -0.7739(9) -0.5599(9) 0.134(4) Uani 0.50 d P .
H51 H -0.4995(41) -0.8007(79) -0.5700(135) 0.201 Uiso 0.50 calc PR .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
O1B K1 O31 70.85(6) . . ?
O1B K1 O16B 145.56(6) . 1_545 ?
O31 K1 O16B 75.12(6) . 1_545 ?
O1B K1 O41 115.53(6) . . ?
O31 K1 O41 85.49(6) . . ?
O16B K1 O41 66.00(6) 1_545 . ?
O1B K1 O12B 88.66(6) . 4_445 ?
O31 K1 O12B 159.17(6) . 4_445 ?
O16B K1 O12B 125.60(6) 1_545 4_445 ?
O41 K1 O12B 100.59(6) . 4_445 ?
O1B K1 O19B 108.97(6) . 1_545 ?
O31 K1 O19B 78.73(6) . 1_545 ?
O16B K1 O19B 58.20(5) 1_545 1_545 ?
O41 K1 O19B 124.15(5) . 1_545 ?
O12B K1 O19B 112.73(5) 4_445 1_545 ?
O1B K1 O16A 66.96(5) . 3_545 ?
O31 K1 O16A 80.98(5) . 3_545 ?
O16B K1 O16A 112.89(5) 1_545 3_545 ?
O41 K1 O16A 50.19(5) . 3_545 ?
O12B K1 O16A 87.65(5) 4_445 3_545 ?
O19B K1 O16A 159.42(5) 1_545 3_545 ?
O1B K1 N10B 118.51(6) . 4_445 ?
O31 K1 N10B 153.74(6) . 4_445 ?
O16B K1 N10B 90.45(6) 1_545 4_445 ?
O41 K1 N10B 108.88(6) . 4_445 ?
O12B K1 N10B 41.95(5) 4_445 4_445 ?
O19B K1 N10B 75.01(5) 1_545 4_445 ?
O16A K1 N10B 125.18(5) 3_545 4_445 ?
O1B K1 C40 124.65(9) . . ?
O31 K1 C40 108.74(8) . . ?
O16B K1 C40 71.57(9) 1_545 . ?
O41 K1 C40 23.35(7) . . ?
O12B K1 C40 79.43(8) 4_445 . ?
O19B K1 C40 125.57(9) 1_545 . ?
O16A K1 C40 58.78(8) 3_545 . ?
N10B K1 C40 86.51(7) 4_445 . ?
O1B K1 K2B 44.74(4) . . ?
O31 K1 K2B 43.62(5) . . ?
O16B K1 K2B 109.79(4) 1_545 . ?
O41 K1 K2B 76.78(4) . . ?
O12B K1 K2B 118.03(4) 4_445 . ?
O19B K1 K2B 119.16(4) 1_545 . ?
O16A K1 K2B 43.10(3) 3_545 . ?
N10B K1 K2B 159.24(4) 4_445 . ?
C40 K1 K2B 95.36(7) . . ?
O18A K2A O18A 85.93(8) . 2_455 ?
O18A K2A O18B 115.32(6) . 3_455 ?
O18A K2A O18B 125.28(6) 2_455 3_455 ?
O18A K2A O18B 125.28(6) . 4_455 ?
O18A K2A O18B 115.32(6) 2_455 4_455 ?
O18B K2A O18B 93.24(8) 3_455 4_455 ?
O18A K2A O3B 55.19(5) . 3_455 ?
O18A K2A O3B 74.71(5) 2_455 3_455 ?
O18B K2A O3B 78.42(5) 3_455 3_455 ?
O18B K2A O3B 169.72(6) 4_455 3_455 ?
O18A K2A O3B 74.71(5) . 4_455 ?
O18A K2A O3B 55.19(5) 2_455 4_455 ?
O18B K2A O3B 169.72(6) 3_455 4_455 ?
O18B K2A O3B 78.42(5) 4_455 4_455 ?
O3B K2A O3B 110.48(7) 3_455 4_455 ?
O18A K2A O3A 160.57(6) . 2_455 ?
O18A K2A O3A 79.39(6) 2_455 2_455 ?
O18B K2A O3A 83.74(6) 3_455 2_455 ?
O18B K2A O3A 52.90(5) 4_455 2_455 ?
O3B K2A O3A 130.83(5) 3_455 2_455 ?
O3B K2A O3A 86.42(5) 4_455 2_455 ?
O18A K2A O3A 79.39(6) . . ?
O18A K2A O3A 160.57(6) 2_455 . ?
O18B K2A O3A 52.90(5) 3_455 . ?
O18B K2A O3A 83.74(6) 4_455 . ?
O3B K2A O3A 86.42(5) 3_455 . ?
O3B K2A O3A 130.83(5) 4_455 . ?
O3A K2A O3A 117.53(9) 2_455 . ?
O18A K2A K2B 42.96(4) . 3_455 ?
O18A K2A K2B 42.96(4) 2_455 3_455 ?
O18B K2A K2B 133.38(4) 3_455 3_455 ?
O18B K2A K2B 133.38(4) 4_455 3_455 ?
O3B K2A K2B 55.24(4) 3_455 3_455 ?
O3B K2A K2B 55.24(4) 4_455 3_455 ?
O3A K2A K2B 121.23(4) 2_455 3_455 ?
O3A K2A K2B 121.23(4) . 3_455 ?
O16A K2B O16A 168.70(9) 4_445 3_545 ?
O16A K2B O31 79.59(6) 4_445 . ?
O16A K2B O31 91.30(6) 3_545 . ?
O16A K2B O31 91.30(6) 4_445 2 ?
O16A K2B O31 79.59(6) 3_545 2 ?
O31 K2B O31 73.31(9) . 2 ?
O16A K2B O1B 108.02(5) 4_445 . ?
O16A K2B O1B 74.10(5) 3_545 . ?
O31 K2B O1B 67.79(6) . . ?
O31 K2B O1B 131.81(6) 2 . ?
O16A K2B O1B 74.10(5) 4_445 2 ?
O16A K2B O1B 108.02(5) 3_545 2 ?
O31 K2B O1B 131.81(6) . 2 ?
O31 K2B O1B 67.79(6) 2 2 ?
O1B K2B O1B 159.28(8) . 2 ?
O16A K2B O18A 58.02(5) 4_445 4_445 ?
O16A K2B O18A 133.15(6) 3_545 4_445 ?
O31 K2B O18A 119.71(5) . 4_445 ?
O31 K2B O18A 139.60(5) 2 4_445 ?
O1B K2B O18A 85.69(5) . 4_445 ?
O1B K2B O18A 78.07(5) 2 4_445 ?
O16A K2B O18A 133.15(6) 4_445 3_545 ?
O16A K2B O18A 58.02(5) 3_545 3_545 ?
O31 K2B O18A 139.60(5) . 3_545 ?
O31 K2B O18A 119.71(5) 2 3_545 ?
O1B K2B O18A 78.07(5) . 3_545 ?
O1B K2B O18A 85.69(5) 2 3_545 ?
O18A K2B O18A 76.84(7) 4_445 3_545 ?
O16A K2B C15A 24.41(6) 4_445 4_445 ?
O16A K2B C15A 159.84(6) 3_545 4_445 ?
O31 K2B C15A 79.58(6) . 4_445 ?
O31 K2B C15A 114.21(6) 2 4_445 ?
O1B K2B C15A 85.79(6) . 4_445 ?
O1B K2B C15A 91.27(6) 2 4_445 ?
O18A K2B C15A 44.00(5) 4_445 4_445 ?
O18A K2B C15A 119.71(6) 3_545 4_445 ?
O16A K2B C15A 159.84(6) 4_445 3_545 ?
O16A K2B C15A 24.41(6) 3_545 3_545 ?
O31 K2B C15A 114.21(6) . 3_545 ?
O31 K2B C15A 79.58(6) 2 3_545 ?
O1B K2B C15A 91.27(6) . 3_545 ?
O1B K2B C15A 85.79(6) 2 3_545 ?
O18A K2B C15A 119.71(6) 4_445 3_545 ?
O18A K2B C15A 44.00(5) 3_545 3_545 ?
C15A K2B C15A 163.58(9) 4_445 3_545 ?
O16A K2B C2B 82.23(6) 4_445 2 ?
O16A K2B C2B 103.57(6) 3_545 2 ?
O31 K2B C2B 151.85(6) . 2 ?
O31 K2B C2B 85.86(6) 2 2 ?
O1B K2B C2B 139.06(6) . 2 ?
O1B K2B C2B 20.46(6) 2 2 ?
O18A K2B C2B 65.97(6) 4_445 2 ?
O18A K2B C2B 67.46(5) 3_545 2 ?
C15A K2B C2B 92.45(6) 4_445 2 ?
C15A K2B C2B 79.23(6) 3_545 2 ?
O16A K2B C2B 103.57(6) 4_445 . ?
O16A K2B C2B 82.23(6) 3_545 . ?
O31 K2B C2B 85.86(6) . . ?
O31 K2B C2B 151.85(6) 2 . ?
O1B K2B C2B 20.46(6) . . ?
O1B K2B C2B 139.06(6) 2 . ?
O18A K2B C2B 67.46(5) 4_445 . ?
O18A K2B C2B 65.97(6) 3_545 . ?
C15A K2B C2B 79.23(6) 4_445 . ?
C15A K2B C2B 92.45(6) 3_545 . ?
C2B K2B C2B 119.40(9) 2 . ?
O3A C2A O1A 122.2(2) . . ?
O3A C2A C4A 118.4(2) . . ?
O1A C2A C4A 119.4(3) . . ?
O1B C2B O3B 124.2(2) . . ?
O1B C2B C4B 118.4(2) . . ?
O3B C2B C4B 117.4(2) . . ?
O1B C2B K2B 53.81(13) . . ?
O3B C2B K2B 86.84(13) . . ?
C4B C2B K2B 132.25(14) . . ?
C5A C4A C9A 118.6(2) . . ?
C5A C4A C2A 118.4(2) . . ?
C9A C4A C2A 123.0(2) . . ?
C5B C4B C9B 118.8(2) . . ?
C5B C4B C2B 117.4(2) . . ?
C9B C4B C2B 123.8(2) . . ?
C6A C5A C4A 122.0(3) . . ?
C6B C5B C4B 121.9(3) . . ?
C5A C6A C7A 118.8(3) . . ?
C7B C6B C5B 118.8(3) . . ?
C8A C7A C6A 121.3(3) . . ?
C6B C7B C8B 121.1(3) . . ?
C7A C8A C9A 120.9(3) . . ?
C7B C8B C9B 120.7(3) . . ?
N10A C9A C8A 120.4(2) . . ?
N10A C9A C4A 121.1(2) . . ?
C8A C9A C4A 118.4(2) . . ?
N10B C9B C8B 120.4(2) . . ?
N10B C9B C4B 120.9(2) . . ?
C8B C9B C4B 118.6(2) . . ?
N10A C11A O12A 109.1(2) . . ?
N10A C11A C17A 109.0(2) . . ?
O12A C11A C17A 109.1(2) . . ?
N10B C11B O12B 107.9(2) . . ?
N10B C11B C17B 109.1(2) . . ?
O12B C11B C17B 108.8(2) . . ?
O12A C13A C23A 111.0(2) . . ?
O12A C13A C14A 109.0(2) . . ?
C23A C13A C14A 108.6(2) . . ?
O12B C13B C23B 109.9(2) . . ?
O12B C13B C14B 108.9(2) . . ?
C23B C13B C14B 108.8(2) . . ?
O19A C14A C15A 109.5(2) . . ?
O19A C14A C13A 109.8(2) . . ?
C15A C14A C13A 109.5(2) . . ?
O19B C14B C15B 109.9(2) . . ?
O19B C14B C13B 109.6(2) . . ?
C15B C14B C13B 109.8(2) . . ?
O16A C15A C14A 113.1(2) . . ?
O16A C15A C17A 108.3(2) . . ?
C14A C15A C17A 109.0(2) . . ?
O16A C15A K2B 54.82(10) . 3_455 ?
C14A C15A K2B 158.3(2) . 3_455 ?
C17A C15A K2B 92.49(13) . 3_455 ?
O16B C15B C14B 107.9(2) . . ?
O16B C15B C17B 111.1(2) . . ?
C14B C15B C17B 110.3(2) . . ?
O18A C17A C15A 110.0(2) . . ?
O18A C17A C11A 109.4(2) . . ?
C15A C17A C11A 110.7(2) . . ?
O18B C17B C15B 110.5(2) . . ?
O18B C17B C11B 107.7(2) . . ?
C15B C17B C11B 113.0(2) . . ?
O22A C20A O19A 110.4(2) . . ?
O22A C20A C21A 108.5(2) . . ?
O19A C20A C21A 107.7(2) . . ?
O22B C20B O19B 111.1(2) . . ?
O22B C20B C21B 108.0(2) . . ?
O19B C20B C21B 108.2(2) . . ?
O22A C23A C13A 107.6(2) . . ?
O22B C23B C13B 107.0(2) . . ?
O41 C40 K1 55.1(2) . . ?
C9A N10A C11A 124.0(2) . . ?
C9B N10B C11B 121.1(2) . . ?
C9B N10B K1 104.55(14) . 4_455 ?
C11B N10B K1 90.01(13) . 4_455 ?
C2B O1B K1 157.0(2) . . ?
C2B O1B K2B 105.7(2) . . ?
K1 O1B K2B 93.42(6) . . ?
C2A O3A K2A 120.9(2) . . ?
C2B O3B K2A 134.99(15) . 3_545 ?
C13A O12A C11A 110.5(2) . . ?
C13B O12B C11B 108.9(2) . . ?
C13B O12B K1 130.47(13) . 4_455 ?
C11B O12B K1 111.69(13) . 4_455 ?
C15A O16A K2B 100.77(13) . 3_455 ?
C15A O16A K1 174.76(15) . 3_455 ?
K2B O16A K1 81.20(4) 3_455 3_455 ?
C15B O16B K1 119.10(15) . 1_565 ?
C17A O18A K2A 148.0(2) . . ?
C17A O18A K2B 112.64(14) . 3_455 ?
K2A O18A K2B 98.62(5) . 3_455 ?
C17B O18B K2A 153.0(2) . 3_545 ?
C20A O19A C14A 110.5(2) . . ?
C14B O19B C20B 111.3(2) . . ?
C14B O19B K1 110.50(13) . 1_565 ?
C20B O19B K1 118.31(14) . 1_565 ?
C20A O22A C23A 112.5(2) . . ?
C20B O22B C23B 112.6(2) . . ?
C30 O31 K1 114.2(2) . . ?
C30 O31 K2B 122.8(2) . . ?
K1 O31 K2B 94.03(6) . . ?
C40 O41 K1 101.6(2) . . ?
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 O1B 2.721(2) . ?
K1 O31 2.750(2) . ?
K1 O16B 2.822(2) 1_545 ?
K1 O41 2.926(2) . ?
K1 O12B 2.936(2) 4_445 ?
K1 O19B 3.046(2) 1_545 ?
K1 O16A 3.403(2) 3_545 ?
K1 N10B 3.436(2) 4_445 ?
K1 C40 3.496(4) . ?
K1 K2B 4.0710(7) . ?
K2A O18A 2.722(2) . ?
K2A O18A 2.722(2) 2_455 ?
K2A O18B 2.754(2) 3_455 ?
K2A O18B 2.754(2) 4_455 ?
K2A O3B 2.930(2) 3_455 ?
K2A O3B 2.930(2) 4_455 ?
K2A O3A 2.983(2) 2_455 ?
K2A O3A 2.983(2) . ?
K2A K2B 4.3307(11) 3_455 ?
K2B O16A 2.815(2) 4_445 ?
K2B O16A 2.815(2) 3_545 ?
K2B O31 2.815(2) . ?
K2B O31 2.815(2) 2 ?
K2B O1B 2.870(2) . ?
K2B O1B 2.870(2) 2 ?
K2B O18A 2.985(2) 4_445 ?
K2B O18A 2.985(2) 3_545 ?
K2B C15A 3.383(2) 4_445 ?
K2B C15A 3.383(2) 3_545 ?
K2B C2B 3.424(2) 2 ?
K2B C2B 3.424(2) . ?
C2A O3A 1.261(3) . ?
C2A O1A 1.268(3) . ?
C2A C4A 1.500(4) . ?
C2B O1B 1.243(3) . ?
C2B O3B 1.278(3) . ?
C2B C4B 1.517(3) . ?
C4A C5A 1.401(4) . ?
C4A C9A 1.416(3) . ?
C4B C5B 1.400(4) . ?
C4B C9B 1.416(4) . ?
C5A C6A 1.373(5) . ?
C5B C6B 1.386(4) . ?
C6A C7A 1.379(5) . ?
C6B C7B 1.380(4) . ?
C7A C8A 1.371(4) . ?
C7B C8B 1.385(4) . ?
C8A C9A 1.403(4) . ?
C8B C9B 1.404(3) . ?
C9A N10A 1.383(3) . ?
C9B N10B 1.394(3) . ?
C11A N10A 1.421(3) . ?
C11A O12A 1.450(3) . ?
C11A C17A 1.532(3) . ?
C11B N10B 1.432(3) . ?
C11B O12B 1.447(3) . ?
C11B C17B 1.533(3) . ?
C13A O12A 1.425(3) . ?
C13A C23A 1.513(3) . ?
C13A C14A 1.522(3) . ?
C13B O12B 1.433(3) . ?
C13B C23B 1.512(3) . ?
C13B C14B 1.525(3) . ?
C14A O19A 1.424(3) . ?
C14A C15A 1.508(3) . ?
C14B O19B 1.430(3) . ?
C14B C15B 1.512(3) . ?
C15A O16A 1.423(3) . ?
C15A C17A 1.522(3) . ?
C15A K2B 3.383(2) 3_455 ?
C15B O16B 1.423(3) . ?
C15B C17B 1.523(3) . ?
C17A O18A 1.424(3) . ?
C17B O18B 1.416(3) . ?
C20A O22A 1.421(3) . ?
C20A O19A 1.422(3) . ?
C20A C21A 1.496(4) . ?
C20B O22B 1.417(3) . ?
C20B O19B 1.431(3) . ?
C20B C21B 1.498(4) . ?
C23A O22A 1.431(3) . ?
C23B O22B 1.436(3) . ?
C30 O31 1.437(4) . ?
C40 O41 1.414(4) . ?
N10B K1 3.436(2) 4_455 ?
O3B K2A 2.930(2) 3_545 ?
O12B K1 2.936(2) 4_455 ?
O16A K2B 2.815(2) 3_455 ?
O16A K1 3.403(2) 3_455 ?
O16B K1 2.822(2) 1_565 ?
O18A K2B 2.985(2) 3_455 ?
O18B K2A 2.754(2) 3_545 ?
O19B K1 3.046(2) 1_565 ?
C50 O51 1.438(12) . ?
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
O16A K2B C2B O1B -105.3(2) 4_445 . . . ?
O16A K2B C2B O1B 64.8(2) 3_545 . . . ?
O31 K2B C2B O1B -27.0(2) . . . . ?
O31 K2B C2B O1B 14.7(2) 2 . . . ?
O1B K2B C2B O1B 0.0 . . . . ?
O1B K2B C2B O1B 173.45(9) 2 . . . ?
O18A K2B C2B O1B -151.7(2) 4_445 . . . ?
O18A K2B C2B O1B 123.2(2) 3_545 . . . ?
C15A K2B C2B O1B -107.2(2) 4_445 . . . ?
C15A K2B C2B O1B 87.1(2) 3_545 . . . ?
C2B K2B C2B O1B 166.1(2) 2 . . . ?
O16A K2B C2B O3B 117.13(14) 4_445 . . . ?
O16A K2B C2B O3B -72.75(14) 3_545 . . . ?
O31 K2B C2B O3B -164.63(14) . . . . ?
O31 K2B C2B O3B -122.8(2) 2 . . . ?
O1B K2B C2B O3B -137.6(2) . . . . ?
O1B K2B C2B O3B 35.9(2) 2 . . . ?
O18A K2B C2B O3B 70.76(13) 4_445 . . . ?
O18A K2B C2B O3B -14.37(12) 3_545 . . . ?
C15A K2B C2B O3B 115.21(14) 4_445 . . . ?
C15A K2B C2B O3B -50.52(14) 3_545 . . . ?
C2B K2B C2B O3B 28.49(12) 2 . . . ?
O16A K2B C2B C4B -7.8(2) 4_445 . . . ?
O16A K2B C2B C4B 162.4(2) 3_545 . . . ?
O31 K2B C2B C4B 70.5(2) . . . . ?
O31 K2B C2B C4B 112.3(2) 2 . . . ?
O1B K2B C2B C4B 97.5(3) . . . . ?
O1B K2B C2B C4B -89.0(2) 2 . . . ?
O18A K2B C2B C4B -54.1(2) 4_445 . . . ?
O18A K2B C2B C4B -139.3(2) 3_545 . . . ?
C15A K2B C2B C4B -9.7(2) 4_445 . . . ?
C15A K2B C2B C4B -175.4(2) 3_545 . . . ?
C2B K2B C2B C4B -96.4(2) 2 . . . ?
O3A C2A C4A C5A -174.1(3) . . . . ?
O1A C2A C4A C5A 4.7(4) . . . . ?
O3A C2A C4A C9A 3.5(4) . . . . ?
O1A C2A C4A C9A -177.7(2) . . . . ?
O1B C2B C4B C5B 16.5(3) . . . . ?
O3B C2B C4B C5B -161.6(2) . . . . ?
K2B C2B C4B C5B -48.9(3) . . . . ?
O1B C2B C4B C9B -165.9(2) . . . . ?
O3B C2B C4B C9B 15.9(3) . . . . ?
K2B C2B C4B C9B 128.7(2) . . . . ?
C9A C4A C5A C6A 0.1(4) . . . . ?
C2A C4A C5A C6A 177.9(3) . . . . ?
C9B C4B C5B C6B -2.5(4) . . . . ?
C2B C4B C5B C6B 175.2(2) . . . . ?
C4A C5A C6A C7A 0.3(5) . . . . ?
C4B C5B C6B C7B 0.9(4) . . . . ?
C5A C6A C7A C8A -0.8(5) . . . . ?
C5B C6B C7B C8B 0.4(4) . . . . ?
C6A C7A C8A C9A 0.8(5) . . . . ?
C6B C7B C8B C9B 0.0(4) . . . . ?
C7A C8A C9A N10A 176.9(3) . . . . ?
C7A C8A C9A C4A -0.3(4) . . . . ?
C5A C4A C9A N10A -177.3(2) . . . . ?
C2A C4A C9A N10A 5.0(4) . . . . ?
C5A C4A C9A C8A -0.1(4) . . . . ?
C2A C4A C9A C8A -177.8(2) . . . . ?
C7B C8B C9B N10B 175.4(2) . . . . ?
C7B C8B C9B C4B -1.5(4) . . . . ?
C5B C4B C9B N10B -174.2(2) . . . . ?
C2B C4B C9B N10B 8.3(3) . . . . ?
C5B C4B C9B C8B 2.7(3) . . . . ?
C2B C4B C9B C8B -174.8(2) . . . . ?
O12A C13A C14A O19A 177.9(2) . . . . ?
C23A C13A C14A O19A 56.9(3) . . . . ?
O12A C13A C14A C15A -61.8(2) . . . . ?
C23A C13A C14A C15A 177.2(2) . . . . ?
O12B C13B C14B O19B 177.2(2) . . . . ?
C23B C13B C14B O19B 57.4(3) . . . . ?
O12B C13B C14B C15B -62.0(2) . . . . ?
C23B C13B C14B C15B 178.2(2) . . . . ?
O19A C14A C15A O16A -63.4(2) . . . . ?
C13A C14A C15A O16A 176.1(2) . . . . ?
O19A C14A C15A C17A 176.1(2) . . . . ?
C13A C14A C15A C17A 55.7(2) . . . . ?
O19A C14A C15A K2B -12.0(5) . . . 3_455 ?
C13A C14A C15A K2B -132.4(4) . . . 3_455 ?
O19B C14B C15B O16B -67.4(2) . . . . ?
C13B C14B C15B O16B 172.0(2) . . . . ?
O19B C14B C15B C17B 171.1(2) . . . . ?
C13B C14B C15B C17B 50.5(3) . . . . ?
O16A C15A C17A O18A 61.8(2) . . . . ?
C14A C15A C17A O18A -174.8(2) . . . . ?
K2B C15A C17A O18A 8.2(2) 3_455 . . . ?
O16A C15A C17A C11A -177.2(2) . . . . ?
C14A C15A C17A C11A -53.8(2) . . . . ?
K2B C15A C17A C11A 129.2(2) 3_455 . . . ?
N10A C11A C17A O18A -62.9(2) . . . . ?
O12A C11A C17A O18A 178.1(2) . . . . ?
N10A C11A C17A C15A 175.7(2) . . . . ?
O12A C11A C17A C15A 56.7(2) . . . . ?
O16B C15B C17B O18B 72.0(2) . . . . ?
C14B C15B C17B O18B -168.4(2) . . . . ?
O16B C15B C17B C11B -167.3(2) . . . . ?
C14B C15B C17B C11B -47.7(3) . . . . ?
N10B C11B C17B O18B -66.3(2) . . . . ?
O12B C11B C17B O18B 176.2(2) . . . . ?
N10B C11B C17B C15B 171.4(2) . . . . ?
O12B C11B C17B C15B 53.9(3) . . . . ?
O12A C13A C23A O22A -175.6(2) . . . . ?
C14A C13A C23A O22A -55.7(3) . . . . ?
O12B C13B C23B O22B -176.8(2) . . . . ?
C14B C13B C23B O22B -57.6(3) . . . . ?
O1B K1 C40 O41 73.8(2) . . . . ?
O31 K1 C40 O41 -5.5(2) . . . . ?
O16B K1 C40 O41 -72.0(2) 1_545 . . . ?
O41 K1 C40 O41 0.0 . . . . ?
O12B K1 C40 O41 154.7(2) 4_445 . . . ?
O19B K1 C40 O41 -94.8(2) 1_545 . . . ?
O16A K1 C40 O41 61.0(2) 3_545 . . . ?
N10B K1 C40 O41 -163.6(2) 4_445 . . . ?
K2B K1 C40 O41 37.1(2) . . . . ?
C8A C9A N10A C11A 23.2(4) . . . . ?
C4A C9A N10A C11A -159.6(2) . . . . ?
O12A C11A N10A C9A -76.6(3) . . . . ?
C17A C11A N10A C9A 164.4(2) . . . . ?
C8B C9B N10B C11B 27.2(3) . . . . ?
C4B C9B N10B C11B -156.0(2) . . . . ?
C8B C9B N10B K1 -71.8(2) . . . 4_455 ?
C4B C9B N10B K1 105.0(2) . . . 4_455 ?
O12B C11B N10B C9B -82.5(3) . . . . ?
C17B C11B N10B C9B 159.5(2) . . . . ?
O12B C11B N10B K1 24.6(2) . . . 4_455 ?
C17B C11B N10B K1 -93.5(2) . . . 4_455 ?
O3B C2B O1B K1 -90.7(5) . . . . ?
C4B C2B O1B K1 91.3(5) . . . . ?
K2B C2B O1B K1 -145.3(5) . . . . ?
O3B C2B O1B K2B 54.5(3) . . . . ?
C4B C2B O1B K2B -123.5(2) . . . . ?
K2B C2B O1B K2B 0.0 . . . . ?
O31 K1 O1B C2B -170.9(4) . . . . ?
O16B K1 O1B C2B -161.8(4) 1_545 . . . ?
O41 K1 O1B C2B 114.0(4) . . . . ?
O12B K1 O1B C2B 12.9(4) 4_445 . . . ?
O19B K1 O1B C2B -100.7(4) 1_545 . . . ?
O16A K1 O1B C2B 100.9(4) 3_545 . . . ?
N10B K1 O1B C2B -17.8(5) 4_445 . . . ?
C40 K1 O1B C2B 89.1(4) . . . . ?
K2B K1 O1B C2B 146.7(5) . . . . ?
O31 K1 O1B K2B 42.40(6) . . . . ?
O16B K1 O1B K2B 51.59(12) 1_545 . . . ?
O41 K1 O1B K2B -32.64(8) . . . . ?
O12B K1 O1B K2B -133.74(5) 4_445 . . . ?
O19B K1 O1B K2B 112.64(5) 1_545 . . . ?
O16A K1 O1B K2B -45.73(5) 3_545 . . . ?
N10B K1 O1B K2B -164.51(5) 4_445 . . . ?
C40 K1 O1B K2B -57.58(10) . . . . ?
K2B K1 O1B K2B 0.0 . . . . ?
O16A K2B O1B C2B 80.4(2) 4_445 . . . ?
O16A K2B O1B C2B -111.2(2) 3_545 . . . ?
O31 K2B O1B C2B 150.7(2) . . . . ?
O31 K2B O1B C2B -170.73(15) 2 . . . ?
O1B K2B O1B C2B -12.2(2) 2 . . . ?
O18A K2B O1B C2B 26.1(2) 4_445 . . . ?
O18A K2B O1B C2B -51.4(2) 3_545 . . . ?
C15A K2B O1B C2B 70.2(2) 4_445 . . . ?
C15A K2B O1B C2B -93.6(2) 3_545 . . . ?
C2B K2B O1B C2B -18.7(2) 2 . . . ?
C2B K2B O1B C2B 0.0 . . . . ?
O16A K2B O1B K1 -112.47(6) 4_445 . . . ?
O16A K2B O1B K1 55.92(6) 3_545 . . . ?
O31 K2B O1B K1 -42.23(6) . . . . ?
O31 K2B O1B K1 -3.63(10) 2 . . . ?
O1B K2B O1B K1 154.91(5) 2 . . . ?
O18A K2B O1B K1 -166.81(6) 4_445 . . . ?
O18A K2B O1B K1 115.75(6) 3_545 . . . ?
C15A K2B O1B K1 -122.68(6) 4_445 . . . ?
C15A K2B O1B K1 73.49(7) 3_545 . . . ?
C2B K2B O1B K1 148.44(7) 2 . . . ?
C2B K2B O1B K1 167.1(2) . . . . ?
O1A C2A O3A K2A -94.6(3) . . . . ?
C4A C2A O3A K2A 84.2(2) . . . . ?
O18A K2A O3A C2A -123.1(2) . . . . ?
O18A K2A O3A C2A -164.7(2) 2_455 . . . ?
O18B K2A O3A C2A 103.5(2) 3_455 . . . ?
O18B K2A O3A C2A 4.6(2) 4_455 . . . ?
O3B K2A O3A C2A -178.3(2) 3_455 . . . ?
O3B K2A O3A C2A -64.2(2) 4_455 . . . ?
O3A K2A O3A C2A 46.7(2) 2_455 . . . ?
K2B K2A O3A C2A -133.3(2) 3_455 . . . ?
O1B C2B O3B K2A -100.6(3) . . . 3_545 ?
C4B C2B O3B K2A 77.5(3) . . . 3_545 ?
K2B C2B O3B K2A -59.4(2) . . . 3_545 ?
C23A C13A O12A C11A -174.8(2) . . . . ?
C14A C13A O12A C11A 65.6(2) . . . . ?
N10A C11A O12A C13A 178.1(2) . . . . ?
C17A C11A O12A C13A -62.9(2) . . . . ?
C23B C13B O12B C11B -171.5(2) . . . . ?
C14B C13B O12B C11B 69.4(2) . . . . ?
C23B C13B O12B K1 44.8(3) . . . 4_455 ?
C14B C13B O12B K1 -74.3(2) . . . 4_455 ?
N10B C11B O12B C13B 177.4(2) . . . . ?
C17B C11B O12B C13B -64.4(2) . . . . ?
N10B C11B O12B K1 -31.6(2) . . . 4_455 ?
C17B C11B O12B K1 86.6(2) . . . 4_455 ?
C14A C15A O16A K2B 159.3(2) . . . 3_455 ?
C17A C15A O16A K2B -79.8(2) . . . 3_455 ?
K2B C15A O16A K2B 0.0 3_455 . . 3_455 ?
C14A C15A O16A K1 -89.0(15) . . . 3_455 ?
C17A C15A O16A K1 31.9(16) . . . 3_455 ?
K2B C15A O16A K1 111.7(15) 3_455 . . 3_455 ?
C14B C15B O16B K1 51.6(2) . . . 1_565 ?
C17B C15B O16B K1 172.69(13) . . . 1_565 ?
C15A C17A O18A K2A 157.2(2) . . . . ?
C11A C17A O18A K2A 35.4(3) . . . . ?
C15A C17A O18A K2B -10.0(2) . . . 3_455 ?
C11A C17A O18A K2B -131.8(2) . . . 3_455 ?
O18A K2A O18A C17A -168.1(3) 2_455 . . . ?
O18B K2A O18A C17A 64.5(3) 3_455 . . . ?
O18B K2A O18A C17A -49.8(3) 4_455 . . . ?
O3B K2A O18A C17A 117.7(3) 3_455 . . . ?
O3B K2A O18A C17A -113.1(3) 4_455 . . . ?
O3A K2A O18A C17A -127.3(3) 2_455 . . . ?
O3A K2A O18A C17A 24.7(3) . . . . ?
K2B K2A O18A C17A -168.1(3) 3_455 . . . ?
O18A K2A O18A K2B 0.0 2_455 . . 3_455 ?
O18B K2A O18A K2B -127.36(6) 3_455 . . 3_455 ?
O18B K2A O18A K2B 118.35(7) 4_455 . . 3_455 ?
O3B K2A O18A K2B -74.19(6) 3_455 . . 3_455 ?
O3B K2A O18A K2B 54.98(5) 4_455 . . 3_455 ?
O3A K2A O18A K2B 40.8(2) 2_455 . . 3_455 ?
O3A K2A O18A K2B -167.22(6) . . . 3_455 ?
K2B K2A O18A K2B 0.0 3_455 . . 3_455 ?
C15B C17B O18B K2A 165.3(3) . . . 3_545 ?
C11B C17B O18B K2A 41.5(4) . . . 3_545 ?
O22A C20A O19A C14A 60.6(2) . . . . ?
C21A C20A O19A C14A 178.9(2) . . . . ?
C15A C14A O19A C20A -179.3(2) . . . . ?
C13A C14A O19A C20A -59.0(2) . . . . ?
C15B C14B O19B C20B -177.7(2) . . . . ?
C13B C14B O19B C20B -56.9(2) . . . . ?
C15B C14B O19B K1 48.8(2) . . . 1_565 ?
C13B C14B O19B K1 169.52(14) . . . 1_565 ?
O22B C20B O19B C14B 58.2(3) . . . . ?
C21B C20B O19B C14B 176.6(2) . . . . ?
O22B C20B O19B K1 -172.31(14) . . . 1_565 ?
C21B C20B O19B K1 -53.9(2) . . . 1_565 ?
O19A C20A O22A C23A -62.0(3) . . . . ?
C21A C20A O22A C23A -179.8(2) . . . . ?
C13A C23A O22A C20A 59.4(3) . . . . ?
O19B C20B O22B C23B -60.9(3) . . . . ?
C21B C20B O22B C23B -179.4(2) . . . . ?
C13B C23B O22B C20B 60.4(3) . . . . ?
O1B K1 O31 C30 85.4(2) . . . . ?
O16B K1 O31 C30 -89.2(2) 1_545 . . . ?
O41 K1 O31 C30 -155.6(2) . . . . ?
O12B K1 O31 C30 96.3(2) 4_445 . . . ?
O19B K1 O31 C30 -29.4(2) 1_545 . . . ?
O16A K1 O31 C30 154.0(2) 3_545 . . . ?
N10B K1 O31 C30 -30.6(3) 4_445 . . . ?
C40 K1 O31 C30 -153.4(2) . . . . ?
K2B K1 O31 C30 128.9(2) . . . . ?
O1B K1 O31 K2B -43.48(6) . . . . ?
O16B K1 O31 K2B 141.88(7) 1_545 . . . ?
O41 K1 O31 K2B 75.53(6) . . . . ?
O12B K1 O31 K2B -32.6(2) 4_445 . . . ?
O19B K1 O31 K2B -158.32(7) 1_545 . . . ?
O16A K1 O31 K2B 25.16(5) 3_545 . . . ?
N10B K1 O31 K2B -159.46(10) 4_445 . . . ?
C40 K1 O31 K2B 77.71(10) . . . . ?
K2B K1 O31 K2B 0.0 . . . . ?
O16A K2B O31 C30 33.9(2) 4_445 . . . ?
O16A K2B O31 C30 -152.9(2) 3_545 . . . ?
O31 K2B O31 C30 128.4(2) 2 . . . ?
O1B K2B O31 C30 -80.7(2) . . . . ?
O1B K2B O31 C30 91.3(2) 2 . . . ?
O18A K2B O31 C30 -9.7(2) 4_445 . . . ?
O18A K2B O31 C30 -115.1(2) 3_545 . . . ?
C15A K2B O31 C30 9.0(2) 4_445 . . . ?
C15A K2B O31 C30 -161.6(2) 3_545 . . . ?
C2B K2B O31 C30 84.5(2) 2 . . . ?
C2B K2B O31 C30 -70.8(2) . . . . ?
O16A K2B O31 K1 156.22(7) 4_445 . . . ?
O16A K2B O31 K1 -30.51(6) 3_545 . . . ?
O31 K2B O31 K1 -109.24(8) 2 . . . ?
O1B K2B O31 K1 41.72(6) . . . . ?
O1B K2B O31 K1 -146.32(6) 2 . . . ?
O18A K2B O31 K1 112.67(6) 4_445 . . . ?
O18A K2B O31 K1 7.24(11) 3_545 . . . ?
C15A K2B O31 K1 131.40(7) 4_445 . . . ?
C15A K2B O31 K1 -39.23(8) 3_545 . . . ?
C2B K2B O31 K1 -153.18(10) 2 . . . ?
C2B K2B O31 K1 51.60(6) . . . . ?
K1 C40 O41 K1 0.0 . . . . ?
O1B K1 O41 C40 -118.9(2) . . . . ?
O31 K1 O41 C40 174.8(2) . . . . ?
O16B K1 O41 C40 99.1(2) 1_545 . . . ?
O12B K1 O41 C40 -25.3(2) 4_445 . . . ?
O19B K1 O41 C40 101.7(2) 1_545 . . . ?
O16A K1 O41 C40 -103.2(2) 3_545 . . . ?
N10B K1 O41 C40 17.3(2) 4_445 . . . ?
C40 K1 O41 C40 0.0 . . . . ?
K2B K1 O41 C40 -141.9(2) . . . . ?
