#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/18/7051837.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_7051837
loop_
_publ_author_name
'Turner, David R.'
'Pek, Sze Nee'
'Batten, Stuart R.'
_publ_section_title
;
 Amide-water hydrogen-bond motifs in alkali-metal/crown ether complexes
 of carbamoyldicyanomethanide, C(CONH2)(CN)2−
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              719
_journal_paper_doi               10.1039/b716191c
_journal_volume                  32
_journal_year                    2008
_chemical_formula_moiety         'C16 H28 K1 N3 O8'
_chemical_formula_sum            'C16 H28 K N3 O8'
_chemical_formula_weight         429.51
_chemical_name_common            '[K(18c6)(cdm)(H2O)]'
_chemical_name_systematic
;
[(aqua)(carbamoyldicyanomethanido)(18-crown-6)potassium]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.386(1)
_cell_angle_beta                 90.441(1)
_cell_angle_gamma                103.642(1)
_cell_formula_units_Z            8
_cell_length_a                   13.4619(2)
_cell_length_b                   17.6252(3)
_cell_length_c                   18.4777(3)
_cell_measurement_reflns_used    42330
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.20
_cell_volume                     4260.20(12)
_computing_cell_refinement       'Bruker SMART (Bruker)'
_computing_data_collection       'Bruker SMART (Bruker)'
_computing_data_reduction        'Bruker SAINT (Bruker)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(1)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker X8 Apex II CCD'
_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  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            42330
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.20
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.295
_exptl_absorpt_correction_T_max  0.9854
_exptl_absorpt_correction_T_min  0.9488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1236
_refine_ls_number_reflns         19367
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0329
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0855
_reflns_number_gt                14899
_reflns_number_total             19367
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b716191c.txt
_cod_data_source_block           DTK18C6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C16 H28 K1 N3 O8'
_cod_database_code               7051837
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.76471(2) -0.225368(16) 1.104369(14) 0.02078(7) Uani 1 1 d . . .
O1 O 0.96119(7) -0.24924(6) 1.10773(5) 0.0248(2) Uani 1 1 d . . .
N1 N 0.70840(11) -0.07837(8) 0.76444(6) 0.0315(3) Uani 1 1 d . . .
C1 C 1.04436(10) -0.19959(9) 1.14466(8) 0.0282(3) Uani 1 1 d . . .
H1A H 1.1087 -0.1991 1.1189 0.034 Uiso 1 1 calc R . .
H1B H 1.0502 -0.2191 1.1942 0.034 Uiso 1 1 calc R . .
K2 K 0.78590(2) 0.281868(16) 1.097511(14) 0.01999(7) Uani 1 1 d . . .
O2 O 0.93693(7) -0.11899(5) 1.18795(5) 0.0233(2) Uani 1 1 d . . .
N2 N 0.81698(11) -0.10143(7) 1.00713(6) 0.0379(3) Uani 1 1 d . . .
C2 C 1.02737(11) -0.11860(9) 1.14807(8) 0.0292(3) Uani 1 1 d . . .
H2A H 1.0868 -0.0830 1.1718 0.035 Uiso 1 1 calc R . .
H2B H 1.0204 -0.0995 1.0985 0.035 Uiso 1 1 calc R . .
K3 K 0.75790(2) 0.024674(16) 0.418683(14) 0.01833(6) Uani 1 1 d . . .
O3 O 0.73722(7) -0.09266(5) 1.19087(5) 0.0227(2) Uani 1 1 d . . .
N3 N 0.68479(10) 0.07027(7) 0.89103(6) 0.0277(3) Uani 1 1 d . . .
C3 C 0.91735(11) -0.04336(8) 1.19011(7) 0.0255(3) Uani 1 1 d . . .
H3A H 0.9104 -0.0249 1.1402 0.031 Uiso 1 1 calc R . .
H3B H 0.9751 -0.0063 1.2142 0.031 Uiso 1 1 calc R . .
K4 K 0.76004(2) 0.526246(16) 0.421189(14) 0.01861(6) Uani 1 1 d . . .
O4 O 0.57206(7) -0.22339(6) 1.17883(5) 0.0270(2) Uani 1 1 d . . .
N4 N 0.72965(10) 0.42360(8) 0.76212(6) 0.0257(3) Uani 1 1 d . . .
C4 C 0.82092(11) -0.04654(8) 1.23087(7) 0.0248(3) Uani 1 1 d . . .
H4A H 0.8253 -0.0697 1.2791 0.030 Uiso 1 1 calc R . .
H4B H 0.8109 0.0069 1.2379 0.030 Uiso 1 1 calc R . .
O5 O 0.60258(7) -0.35855(6) 1.11355(5) 0.0288(2) Uani 1 1 d . . .
N5 N 0.84491(9) 0.41389(7) 1.00584(6) 0.0278(3) Uani 1 1 d . A .
C5 C 0.64341(11) -0.09742(9) 1.22687(7) 0.0274(3) Uani 1 1 d . . .
H5A H 0.6318 -0.0445 1.2341 0.033 Uiso 1 1 calc R . .
H5B H 0.6452 -0.1216 1.2749 0.033 Uiso 1 1 calc R . .
O6 O 0.80095(7) -0.38416(5) 1.10500(5) 0.0258(2) Uani 1 1 d . . .
N6 N 0.67921(9) 0.56280(7) 0.88673(6) 0.0257(3) Uani 1 1 d . A .
C6 C 0.55937(11) -0.14571(9) 1.18157(8) 0.0299(3) Uani 1 1 d . . .
H6A H 0.4923 -0.1450 1.2028 0.036 Uiso 1 1 calc R . .
H6B H 0.5616 -0.1242 1.1321 0.036 Uiso 1 1 calc R . .
O7 O 0.73924(8) -0.17708(5) 0.83184(5) 0.0267(2) Uani 1 1 d . . .
N7 N 0.72530(9) 0.17373(7) 0.75721(6) 0.0206(2) Uani 1 1 d . . .
C7 C 0.49425(11) -0.27350(10) 1.13680(10) 0.0389(4) Uani 1 1 d . . .
H7A H 0.4996 -0.2571 1.0856 0.047 Uiso 1 1 calc R . .
H7B H 0.4261 -0.2705 1.1546 0.047 Uiso 1 1 calc R . .
O8 O 0.71000(9) -0.27268(7) 0.96018(6) 0.0320(2) Uani 1 1 d . . .
N8 N 0.84217(10) 0.15061(7) 0.51660(6) 0.0287(3) Uani 1 1 d . . .
C8 C 0.50671(11) -0.35523(9) 1.14285(9) 0.0383(4) Uani 1 1 d . . .
H8A H 0.5035 -0.3710 1.1943 0.046 Uiso 1 1 calc R . .
H8B H 0.4510 -0.3914 1.1160 0.046 Uiso 1 1 calc R . .
N9 N 0.70028(9) 0.31784(7) 0.62963(6) 0.0244(3) Uani 1 1 d . . .
C9 C 0.62070(12) -0.43477(8) 1.11782(8) 0.0307(3) Uani 1 1 d . . .
H9A H 0.5607 -0.4738 1.0987 0.037 Uiso 1 1 calc R . .
H9B H 0.6320 -0.4476 1.1689 0.037 Uiso 1 1 calc R . .
O9A O 0.9950(4) 0.2991(3) 1.1305(2) 0.0281(7) Uani 0.783(7) 1 d P A 1
N10 N 0.70957(9) 0.66994(7) 0.75642(6) 0.0217(2) Uani 1 1 d . . .
C10 C 0.71267(12) -0.43667(8) 1.07440(8) 0.0306(3) Uani 1 1 d . . .
H10A H 0.7233 -0.4904 1.0736 0.037 Uiso 1 1 calc R . .
H10B H 0.7022 -0.4215 1.0239 0.037 Uiso 1 1 calc R . .
O10A O 0.8952(3) 0.4001(3) 1.2022(3) 0.0280(7) Uani 0.783(7) 1 d P A 1
N11 N 0.84589(10) 0.65285(7) 0.52069(6) 0.0285(3) Uani 1 1 d . . .
C11 C 0.88683(12) -0.37482(9) 1.05832(7) 0.0305(3) Uani 1 1 d . . .
H11A H 0.8729 -0.3499 1.0127 0.037 Uiso 1 1 calc R . .
H11B H 0.8995 -0.4265 1.0463 0.037 Uiso 1 1 calc R . .
O11A O 0.6823(3) 0.3822(3) 1.1771(3) 0.0298(7) Uani 0.783(7) 1 d P A 1
N12 N 0.69582(9) 0.81818(7) 0.63141(6) 0.0251(3) Uani 1 1 d . . .
C12 C 0.97854(11) -0.32522(9) 1.09526(8) 0.0293(3) Uani 1 1 d . . .
H12A H 0.9909 -0.3490 1.1419 0.035 Uiso 1 1 calc R . .
H12B H 1.0395 -0.3213 1.0646 0.035 Uiso 1 1 calc R . .
O12A O 0.5717(3) 0.2314(2) 1.13845(18) 0.0297(6) Uani 0.783(7) 1 d P A 1
C13 C 0.74338(10) -0.05757(7) 0.89055(6) 0.0203(3) Uani 1 1 d . . .
O13A O 0.6745(3) 0.1260(3) 1.0805(2) 0.0278(7) Uani 0.783(7) 1 d P A 1
C14 C 0.73157(10) -0.10810(7) 0.82777(7) 0.0210(3) Uani 1 1 d . . .
O14A O 0.8855(3) 0.1482(3) 1.1021(3) 0.0258(6) Uani 0.783(7) 1 d P A 1
O15 O 0.77578(7) 0.33033(5) 0.82894(4) 0.0216(2) Uani 1 1 d . . .
C15 C 0.78286(11) -0.08189(8) 0.95481(7) 0.0247(3) Uani 1 1 d . . .
O16 O 0.73349(8) 0.24026(7) 0.95639(5) 0.0281(2) Uani 1 1 d . A .
C16 C 0.71219(10) 0.01274(8) 0.89076(6) 0.0195(3) Uani 1 1 d . . .
O17 O 0.55307(6) -0.06269(5) 0.40767(5) 0.0214(2) Uani 1 1 d . . .
C17A C 1.0483(3) 0.3618(3) 1.1749(3) 0.0339(10) Uani 0.783(7) 1 d P A 1
H17A H 1.1193 0.3802 1.1575 0.041 Uiso 0.783(7) 1 calc PR A 1
H17B H 1.0512 0.3438 1.2253 0.041 Uiso 0.783(7) 1 calc PR A 1
O18 O 0.59670(7) 0.07664(5) 0.32989(5) 0.0229(2) Uani 1 1 d . . .
C18A C 0.9954(4) 0.4274(3) 1.1728(3) 0.0348(10) Uani 0.783(7) 1 d P A 1
H18A H 1.0345 0.4723 1.2016 0.042 Uiso 0.783(7) 1 calc PR A 1
H18B H 0.9905 0.4447 1.1223 0.042 Uiso 0.783(7) 1 calc PR A 1
O19 O 0.79780(7) 0.16475(5) 0.32454(4) 0.0213(2) Uani 1 1 d . . .
C19A C 0.8448(4) 0.4625(3) 1.2074(3) 0.0378(12) Uani 0.783(7) 1 d P A 1
H19A H 0.8432 0.4870 1.1595 0.045 Uiso 0.783(7) 1 calc PR A 1
H19B H 0.8821 0.5027 1.2418 0.045 Uiso 0.783(7) 1 calc PR A 1
O20 O 0.95231(6) 0.08196(5) 0.34691(5) 0.02024(19) Uani 1 1 d . . .
C20A C 0.7384(4) 0.4308(3) 1.2331(2) 0.0370(9) Uani 0.783(7) 1 d P A 1
H20A H 0.7394 0.4001 1.2776 0.044 Uiso 0.783(7) 1 calc PR A 1
H20B H 0.7056 0.4742 1.2442 0.044 Uiso 0.783(7) 1 calc PR A 1
O21 O 0.90722(6) -0.06091(5) 0.41746(5) 0.01991(19) Uani 1 1 d . . .
C21A C 0.5786(3) 0.3530(2) 1.1958(2) 0.0391(11) Uani 0.783(7) 1 d P A 1
H21A H 0.5443 0.3967 1.2007 0.047 Uiso 0.783(7) 1 calc PR A 1
H21B H 0.5742 0.3257 1.2428 0.047 Uiso 0.783(7) 1 calc PR A 1
O22 O 0.70205(6) -0.14965(5) 0.41518(4) 0.01823(19) Uani 1 1 d . . .
C22A C 0.5270(3) 0.2976(3) 1.1379(2) 0.0409(9) Uani 0.783(7) 1 d P A 1
H22A H 0.4528 0.2810 1.1472 0.049 Uiso 0.783(7) 1 calc PR A 1
H22B H 0.5369 0.3233 1.0901 0.049 Uiso 0.783(7) 1 calc PR A 1
O23 O 0.76693(7) 0.07606(5) 0.69277(4) 0.02015(19) Uani 1 1 d . . .
C23A C 0.5244(3) 0.1740(3) 1.08706(19) 0.0389(9) Uani 0.783(7) 1 d P A 1
H23A H 0.5377 0.1946 1.0374 0.047 Uiso 0.783(7) 1 calc PR A 1
H23B H 0.4496 0.1597 1.0945 0.047 Uiso 0.783(7) 1 calc PR A 1
O24 O 0.73752(7) -0.02067(6) 0.56687(5) 0.0217(2) Uani 1 1 d . . .
C24A C 0.5680(3) 0.1036(2) 1.09664(19) 0.0372(8) Uani 0.783(7) 1 d P A 1
H24A H 0.5582 0.0848 1.1470 0.045 Uiso 0.783(7) 1 calc PR A 1
H24B H 0.5330 0.0610 1.0636 0.045 Uiso 0.783(7) 1 calc PR A 1
O25 O 0.55406(6) 0.43920(5) 0.41031(5) 0.0221(2) Uani 1 1 d . . .
C25A C 0.7213(3) 0.0625(3) 1.0818(3) 0.0308(10) Uani 0.783(7) 1 d P A 1
H25A H 0.6826 0.0193 1.0510 0.037 Uiso 0.783(7) 1 calc PR A 1
H25B H 0.7236 0.0432 1.1319 0.037 Uiso 0.783(7) 1 calc PR A 1
O26 O 0.59778(7) 0.58264(5) 0.33718(5) 0.0231(2) Uani 1 1 d . . .
C26A C 0.8279(3) 0.0916(3) 1.0536(2) 0.0299(10) Uani 0.783(7) 1 d P A 1
H26A H 0.8612 0.0474 1.0484 0.036 Uiso 0.783(7) 1 calc PR A 1
H26B H 0.8251 0.1151 1.0053 0.036 Uiso 0.783(7) 1 calc PR A 1
O27 O 0.80168(7) 0.67025(5) 0.33234(4) 0.0212(2) Uani 1 1 d . . .
C27A C 0.9864(3) 0.1765(3) 1.0762(3) 0.0343(10) Uani 0.783(7) 1 d P A 1
H27A H 0.9841 0.1990 1.0275 0.041 Uiso 0.783(7) 1 calc PR A 1
H27B H 1.0211 0.1330 1.0725 0.041 Uiso 0.783(7) 1 calc PR A 1
O28 O 0.95160(7) 0.58406(5) 0.34918(5) 0.02121(19) Uani 1 1 d . . .
C28A C 1.0447(4) 0.2379(3) 1.1274(3) 0.0323(11) Uani 0.783(7) 1 d P A 1
H28A H 1.0476 0.2155 1.1761 0.039 Uiso 0.783(7) 1 calc PR A 1
H28B H 1.1155 0.2574 1.1102 0.039 Uiso 0.783(7) 1 calc PR A 1
O29 O 0.90628(7) 0.43822(5) 0.41472(5) 0.0213(2) Uani 1 1 d . . .
C29 C 0.76331(10) 0.44694(7) 0.88808(6) 0.0177(3) Uani 1 1 d . A .
O30 O 0.70102(6) 0.35058(5) 0.41159(4) 0.01974(19) Uani 1 1 d . . .
C30 C 0.75789(10) 0.39649(7) 0.82524(6) 0.0177(3) Uani 1 1 d . . .
O31 O 0.76153(7) 0.57590(5) 0.69308(4) 0.01950(19) Uani 1 1 d . . .
C31 C 0.80771(10) 0.42826(7) 0.95282(7) 0.0191(3) Uani 1 1 d . . .
O32 O 0.73958(7) 0.47938(6) 0.56632(5) 0.0220(2) Uani 1 1 d . . .
C32 C 0.71855(10) 0.51102(7) 0.88758(6) 0.0182(3) Uani 1 1 d . . .
C33 C 0.47496(10) -0.03480(8) 0.37139(8) 0.0258(3) Uani 1 1 d . . .
H33A H 0.4093 -0.0525 0.3969 0.031 Uiso 1 1 calc R . .
H33B H 0.4661 -0.0557 0.3213 0.031 Uiso 1 1 calc R . .
C34 C 0.50515(10) 0.05249(8) 0.37034(8) 0.0265(3) Uani 1 1 d . . .
H34A H 0.4499 0.0730 0.3479 0.032 Uiso 1 1 calc R . .
H34B H 0.5164 0.0732 0.4204 0.032 Uiso 1 1 calc R . .
C35 C 0.62042(11) 0.15847(8) 0.31763(8) 0.0261(3) Uani 1 1 d . . .
H35A H 0.6255 0.1870 0.3644 0.031 Uiso 1 1 calc R . .
H35B H 0.5657 0.1724 0.2882 0.031 Uiso 1 1 calc R . .
C36 C 0.72001(10) 0.18085(8) 0.27865(7) 0.0243(3) Uani 1 1 d . . .
H36A H 0.7161 0.1506 0.2330 0.029 Uiso 1 1 calc R . .
H36B H 0.7357 0.2371 0.2668 0.029 Uiso 1 1 calc R . .
C37 C 0.89488(10) 0.18448(8) 0.29083(7) 0.0218(3) Uani 1 1 d . . .
H37A H 0.9134 0.2409 0.2799 0.026 Uiso 1 1 calc R . .
H37B H 0.8925 0.1550 0.2448 0.026 Uiso 1 1 calc R . .
C38 C 0.97290(10) 0.16476(8) 0.34087(7) 0.0228(3) Uani 1 1 d . . .
H38A H 1.0424 0.1852 0.3215 0.027 Uiso 1 1 calc R . .
H38B H 0.9692 0.1888 0.3891 0.027 Uiso 1 1 calc R . .
C39 C 1.02570(10) 0.05846(8) 0.39212(8) 0.0279(3) Uani 1 1 d . . .
H39A H 1.0197 0.0762 0.4425 0.034 Uiso 1 1 calc R . .
H39B H 1.0956 0.0822 0.3751 0.034 Uiso 1 1 calc R . .
C40 C 1.00648(10) -0.02875(8) 0.38931(8) 0.0264(3) Uani 1 1 d . . .
H40A H 1.0104 -0.0466 0.3387 0.032 Uiso 1 1 calc R . .
H40B H 1.0588 -0.0463 0.4185 0.032 Uiso 1 1 calc R . .
C41 C 0.88119(10) -0.14396(7) 0.41343(7) 0.0203(3) Uani 1 1 d . . .
H41A H 0.9361 -0.1649 0.4359 0.024 Uiso 1 1 calc R . .
H41B H 0.8734 -0.1613 0.3622 0.024 Uiso 1 1 calc R . .
C42 C 0.78311(10) -0.17353(8) 0.45248(7) 0.0198(3) Uani 1 1 d . . .
H42A H 0.7677 -0.2312 0.4549 0.024 Uiso 1 1 calc R . .
H42B H 0.7893 -0.1525 0.5026 0.024 Uiso 1 1 calc R . .
C43 C 0.60933(9) -0.16993(8) 0.45464(7) 0.0196(3) Uani 1 1 d . . .
H43A H 0.6187 -0.1436 0.5026 0.024 Uiso 1 1 calc R . .
H43B H 0.5901 -0.2270 0.4624 0.024 Uiso 1 1 calc R . .
C44 C 0.52663(10) -0.14534(7) 0.41308(7) 0.0209(3) Uani 1 1 d . . .
H44A H 0.5196 -0.1694 0.3642 0.025 Uiso 1 1 calc R . .
H44B H 0.4606 -0.1626 0.4383 0.025 Uiso 1 1 calc R . .
C45 C 0.76684(9) 0.19346(7) 0.63266(6) 0.0163(3) Uani 1 1 d . . .
C46 C 0.75448(9) 0.14400(7) 0.69566(6) 0.0159(3) Uani 1 1 d . . .
C47 C 0.80823(10) 0.16968(7) 0.56871(7) 0.0192(3) Uani 1 1 d . . .
C48 C 0.73133(10) 0.26211(7) 0.63127(6) 0.0176(3) Uani 1 1 d . . .
C49 C 0.47687(10) 0.46878(8) 0.37460(8) 0.0266(3) Uani 1 1 d . . .
H49A H 0.4104 0.4497 0.3988 0.032 Uiso 1 1 calc R . .
H49B H 0.4696 0.4504 0.3236 0.032 Uiso 1 1 calc R . .
C50 C 0.50671(10) 0.55590(8) 0.37730(8) 0.0279(3) Uani 1 1 d . . .
H50A H 0.4512 0.5774 0.3565 0.034 Uiso 1 1 calc R . .
H50B H 0.5181 0.5741 0.4282 0.034 Uiso 1 1 calc R . .
C51 C 0.62516(11) 0.66563(8) 0.33372(8) 0.0260(3) Uani 1 1 d . . .
H51A H 0.6354 0.6882 0.3832 0.031 Uiso 1 1 calc R . .
H51B H 0.5698 0.6848 0.3099 0.031 Uiso 1 1 calc R . .
C52 C 0.72164(10) 0.69017(8) 0.29166(7) 0.0244(3) Uani 1 1 d . . .
H52A H 0.7140 0.6631 0.2441 0.029 Uiso 1 1 calc R . .
H52B H 0.7374 0.7472 0.2833 0.029 Uiso 1 1 calc R . .
C53 C 0.89562(10) 0.68786(8) 0.29458(7) 0.0234(3) Uani 1 1 d . . .
H53A H 0.9150 0.7442 0.2831 0.028 Uiso 1 1 calc R . .
H53B H 0.8885 0.6579 0.2486 0.028 Uiso 1 1 calc R . .
C54 C 0.97611(10) 0.66681(8) 0.34126(7) 0.0247(3) Uani 1 1 d . . .
H54A H 1.0440 0.6845 0.3186 0.030 Uiso 1 1 calc R . .
H54B H 0.9783 0.6925 0.3893 0.030 Uiso 1 1 calc R . .
C55 C 1.02518(10) 0.55844(9) 0.39225(8) 0.0293(3) Uani 1 1 d . . .
H55A H 1.0201 0.5741 0.4434 0.035 Uiso 1 1 calc R . .
H55B H 1.0949 0.5825 0.3752 0.035 Uiso 1 1 calc R . .
C56 C 1.00497(10) 0.47128(9) 0.38615(8) 0.0286(3) Uani 1 1 d . . .
H56A H 1.0077 0.4555 0.3348 0.034 Uiso 1 1 calc R . .
H56B H 1.0576 0.4523 0.4135 0.034 Uiso 1 1 calc R . .
C57 C 0.87945(10) 0.35578(8) 0.40620(7) 0.0222(3) Uani 1 1 d . . .
H57A H 0.9346 0.3332 0.4260 0.027 Uiso 1 1 calc R . .
H57B H 0.8704 0.3418 0.3542 0.027 Uiso 1 1 calc R . .
C58 C 0.78218(10) 0.32388(8) 0.44556(7) 0.0213(3) Uani 1 1 d . . .
H58A H 0.7664 0.2661 0.4446 0.026 Uiso 1 1 calc R . .
H58B H 0.7896 0.3416 0.4967 0.026 Uiso 1 1 calc R . .
C59 C 0.60897(10) 0.32851(8) 0.45144(7) 0.0209(3) Uani 1 1 d . . .
H59A H 0.6192 0.3519 0.5006 0.025 Uiso 1 1 calc R . .
H59B H 0.5891 0.2710 0.4563 0.025 Uiso 1 1 calc R . .
C60 C 0.52637(10) 0.35629(7) 0.41252(7) 0.0209(3) Uani 1 1 d . . .
H60A H 0.5179 0.3345 0.3627 0.025 Uiso 1 1 calc R . .
H60B H 0.4607 0.3385 0.4381 0.025 Uiso 1 1 calc R . .
C61 C 0.76294(9) 0.69422(7) 0.63416(6) 0.0168(3) Uani 1 1 d . . .
C62 C 0.74582(9) 0.64299(7) 0.69607(6) 0.0161(3) Uani 1 1 d . . .
C63 C 0.80857(10) 0.67155(7) 0.57165(7) 0.0197(3) Uani 1 1 d . . .
C64 C 0.72739(10) 0.76257(7) 0.63256(6) 0.0179(3) Uani 1 1 d . . .
C20B C 0.7888(14) 0.4496(7) 1.2288(7) 0.034(4) Uani 0.217(7) 1 d P A 2
H20C H 0.7944 0.4252 1.2763 0.041 Uiso 0.217(7) 1 calc PR A 2
H20D H 0.7675 0.4989 1.2374 0.041 Uiso 0.217(7) 1 calc PR A 2
O10B O 0.9259(10) 0.3971(13) 1.1920(10) 0.031(3) Uani 0.217(7) 1 d P A 2
O12B O 0.5817(11) 0.2556(9) 1.1576(10) 0.055(4) Uani 0.217(7) 1 d P A 2
C22B C 0.5491(10) 0.3257(15) 1.1648(9) 0.068(10) Uani 0.217(7) 1 d P A 2
H22C H 0.4775 0.3149 1.1815 0.081 Uiso 0.217(7) 1 calc PR A 2
H22D H 0.5536 0.3531 1.1179 0.081 Uiso 0.217(7) 1 calc PR A 2
C19B C 0.8886(15) 0.4665(14) 1.1933(12) 0.050(5) Uani 0.217(7) 1 d P A 2
H19C H 0.8816 0.4845 1.1433 0.060 Uiso 0.217(7) 1 calc PR A 2
H19D H 0.9372 0.5083 1.2200 0.060 Uiso 0.217(7) 1 calc PR A 2
O11B O 0.7151(12) 0.3991(9) 1.1857(9) 0.030(3) Uani 0.217(7) 1 d P A 2
O14B O 0.8516(14) 0.1317(10) 1.1033(10) 0.052(4) Uani 0.217(7) 1 d P A 2
C21B C 0.6190(15) 0.3741(15) 1.2194(10) 0.076(7) Uani 0.217(7) 1 d P A 2
H21C H 0.5926 0.4196 1.2344 0.091 Uiso 0.217(7) 1 calc PR A 2
H21D H 0.6251 0.3428 1.2628 0.091 Uiso 0.217(7) 1 calc PR A 2
O13B O 0.6416(12) 0.1322(10) 1.0902(10) 0.051(4) Uani 0.217(7) 1 d P A 2
C26B C 0.776(2) 0.0765(8) 1.0667(9) 0.084(13) Uani 0.217(7) 1 d P A 2
H26C H 0.7978 0.0268 1.0644 0.101 Uiso 0.217(7) 1 calc PR A 2
H26D H 0.7716 0.0944 1.0163 0.101 Uiso 0.217(7) 1 calc PR A 2
C18B C 1.0193(13) 0.4054(13) 1.1594(11) 0.045(5) Uani 0.217(7) 1 d P A 2
H18C H 1.0701 0.4470 1.1849 0.054 Uiso 0.217(7) 1 calc PR A 2
H18D H 1.0142 0.4219 1.1087 0.054 Uiso 0.217(7) 1 calc PR A 2
O9B O 0.9863(16) 0.2804(12) 1.1146(9) 0.051(4) Uani 0.217(7) 1 d P A 2
C25B C 0.6697(19) 0.0594(10) 1.0974(13) 0.117(10) Uani 0.217(7) 1 d P A 2
H25C H 0.6226 0.0175 1.0695 0.140 Uiso 0.217(7) 1 calc PR A 2
H25D H 0.6699 0.0438 1.1488 0.140 Uiso 0.217(7) 1 calc PR A 2
C17B C 1.0550(17) 0.3327(15) 1.1602(13) 0.077(8) Uani 0.217(7) 1 d P A 2
H17C H 1.1256 0.3417 1.1416 0.092 Uiso 0.217(7) 1 calc PR A 2
H17D H 1.0537 0.3119 1.2099 0.092 Uiso 0.217(7) 1 calc PR A 2
C28B C 1.0217(15) 0.2077(12) 1.1115(11) 0.056(7) Uani 0.217(7) 1 d P A 2
H28C H 1.0273 0.1874 1.1608 0.067 Uiso 0.217(7) 1 calc PR A 2
H28D H 1.0895 0.2168 1.0883 0.067 Uiso 0.217(7) 1 calc PR A 2
C24B C 0.5393(14) 0.1275(11) 1.1147(13) 0.085(7) Uani 0.217(7) 1 d P A 2
H24C H 0.5322 0.1076 1.1648 0.103 Uiso 0.217(7) 1 calc PR A 2
H24D H 0.4903 0.0904 1.0835 0.103 Uiso 0.217(7) 1 calc PR A 2
C23B C 0.5148(16) 0.2040(12) 1.1127(13) 0.090(7) Uani 0.217(7) 1 d P A 2
H23C H 0.5206 0.2237 1.0625 0.108 Uiso 0.217(7) 1 calc PR A 2
H23D H 0.4437 0.1993 1.1288 0.108 Uiso 0.217(7) 1 calc PR A 2
C27B C 0.945(2) 0.1515(13) 1.0682(12) 0.091(9) Uani 0.217(7) 1 d P A 2
H27C H 0.9352 0.1748 1.0208 0.109 Uiso 0.217(7) 1 calc PR A 2
H27D H 0.9695 0.1038 1.0592 0.109 Uiso 0.217(7) 1 calc PR A 2
H7N H 0.7021(11) 0.6396(9) 0.7936(8) 0.026(4) Uiso 1 1 d . . .
H5N H 0.7173(11) 0.1446(9) 0.7936(8) 0.026(4) Uiso 1 1 d . . .
H6O H 0.7230(13) -0.0648(10) 0.5873(9) 0.035(5) Uiso 1 1 d . . .
H2N H 0.7209(12) -0.0297(10) 0.7571(8) 0.036(5) Uiso 1 1 d . . .
H4N H 0.7302(11) 0.4716(10) 0.7565(8) 0.028(4) Uiso 1 1 d . . .
H1N H 0.7054(11) -0.1070(9) 0.7257(8) 0.029(4) Uiso 1 1 d . . .
H3N H 0.7223(12) 0.3930(9) 0.7254(9) 0.032(4) Uiso 1 1 d . . .
H7O H 0.7520(12) 0.5114(10) 0.6004(9) 0.036(5) Uiso 1 1 d . . .
H6N H 0.7346(12) 0.2235(10) 0.7623(8) 0.033(4) Uiso 1 1 d . . .
H5O H 0.7524(13) 0.0103(10) 0.6023(9) 0.038(5) Uiso 1 1 d . . .
H8N H 0.7157(12) 0.7193(10) 0.7626(8) 0.036(5) Uiso 1 1 d . . .
H8O H 0.7256(13) 0.4344(11) 0.5850(9) 0.043(5) Uiso 1 1 d . . .
H3O H 0.7434(13) 0.2690(10) 0.9184(9) 0.038(5) Uiso 1 1 d . . .
H1O H 0.7231(14) -0.2377(11) 0.9233(10) 0.055(6) Uiso 1 1 d . . .
H4O H 0.7092(14) 0.1986(11) 0.9401(10) 0.043(6) Uiso 1 1 d . . .
H2O H 0.6900(15) -0.3194(12) 0.9381(11) 0.064(6) Uiso 1 1 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
O1 K1 N2 93.19(4) . . ?
O1 K1 O5 116.90(3) . . ?
N2 K1 O5 134.50(4) . . ?
O1 K1 O8 99.31(3) . . ?
N2 K1 O8 67.74(4) . . ?
O5 K1 O8 73.99(3) . . ?
O1 K1 O3 114.72(3) . . ?
N2 K1 O3 77.50(3) . . ?
O5 K1 O3 114.19(3) . . ?
O8 K1 O3 132.26(3) . . ?
O1 K1 O6 58.63(3) . . ?
N2 K1 O6 132.69(3) . . ?
O5 K1 O6 58.46(3) . . ?
O8 K1 O6 79.55(3) . . ?
O3 K1 O6 146.59(3) . . ?
O1 K1 O4 149.94(3) . . ?
N2 K1 O4 110.93(4) . . ?
O5 K1 O4 57.63(3) . . ?
O8 K1 O4 106.18(3) . . ?
O3 K1 O4 57.07(3) . . ?
O6 K1 O4 110.42(3) . . ?
O1 K1 O2 57.78(3) . . ?
N2 K1 O2 80.00(3) . . ?
O5 K1 O2 144.41(3) . . ?
O8 K1 O2 139.62(3) . . ?
O3 K1 O2 56.96(3) . . ?
O6 K1 O2 108.03(3) . . ?
O4 K1 O2 107.66(3) . . ?
O1 K1 C11 42.31(3) . . ?
N2 K1 C11 110.61(4) . . ?
O5 K1 C11 78.47(3) . . ?
O8 K1 C11 71.88(3) . . ?
O3 K1 C11 154.05(3) . . ?
O6 K1 C11 23.41(3) . . ?
O4 K1 C11 133.53(3) . . ?
O2 K1 C11 99.16(3) . . ?
C1 O1 C12 111.88(10) . . ?
C1 O1 K1 123.86(8) . . ?
C12 O1 K1 120.77(8) . . ?
C14 N1 H2N 122.1(11) . . ?
C14 N1 H1N 118.0(10) . . ?
H2N N1 H1N 114.9(15) . . ?
O1 C1 C2 109.27(11) . . ?
O1 C1 H1A 109.8 . . ?
C2 C1 H1A 109.8 . . ?
O1 C1 H1B 109.8 . . ?
C2 C1 H1B 109.8 . . ?
H1A C1 H1B 108.3 . . ?
O9B K2 O16 107.0(3) . . ?
O9B K2 O13A 107.6(4) . . ?
O16 K2 O13A 66.42(9) . . ?
O9B K2 O9A 8.7(4) . . ?
O16 K2 O9A 114.35(9) . . ?
O13A K2 O9A 114.44(12) . . ?
O9B K2 N5 89.3(5) . . ?
O16 K2 N5 69.70(3) . . ?
O13A K2 N5 135.87(9) . . ?
O9A K2 N5 87.62(10) . . ?
O9B K2 O13B 116.8(5) . . ?
O16 K2 O13B 69.3(3) . . ?
O13A K2 O13B 10.3(4) . . ?
O9A K2 O13B 123.0(3) . . ?
N5 K2 O13B 136.3(3) . . ?
O9B K2 O11A 124.9(3) . . ?
O16 K2 O11A 120.85(9) . . ?
O13A K2 O11A 115.11(8) . . ?
O9A K2 O11A 116.15(10) . . ?
N5 K2 O11A 83.62(10) . . ?
O13B K2 O11A 105.0(4) . . ?
O9B K2 O12B 149.2(5) . . ?
O16 K2 O12B 98.8(3) . . ?
O13A K2 O12B 67.6(3) . . ?
O9A K2 O12B 144.9(3) . . ?
N5 K2 O12B 115.8(3) . . ?
O13B K2 O12B 57.4(4) . . ?
O11A K2 O12B 47.6(3) . . ?
O9B K2 O12A 151.5(4) . . ?
O16 K2 O12A 89.99(7) . . ?
O13A K2 O12A 57.95(8) . . ?
O9A K2 O12A 150.04(12) . . ?
N5 K2 O12A 118.43(9) . . ?
O13B K2 O12A 47.7(3) . . ?
O11A K2 O12A 57.74(8) . . ?
O12B K2 O12A 10.7(3) . . ?
O9B K2 O10A 66.8(3) . . ?
O16 K2 O10A 148.71(11) . . ?
O13A K2 O10A 144.71(13) . . ?
O9A K2 O10A 58.05(10) . . ?
N5 K2 O10A 79.40(11) . . ?
O13B K2 O10A 141.7(4) . . ?
O11A K2 O10A 58.16(8) . . ?
O12B K2 O10A 98.9(3) . . ?
O12A K2 O10A 109.50(8) . . ?
O9B K2 O11B 115.5(4) . . ?
O16 K2 O11B 126.9(3) . . ?
O13A K2 O11B 123.5(3) . . ?
O9A K2 O11B 106.8(3) . . ?
N5 K2 O11B 80.4(3) . . ?
O13B K2 O11B 113.6(4) . . ?
O11A K2 O11B 9.6(3) . . ?
O12B K2 O11B 56.5(3) . . ?
O12A K2 O11B 66.9(3) . . ?
O10A K2 O11B 48.7(3) . . ?
O9B K2 O10B 58.2(4) . . ?
O16 K2 O10B 144.2(3) . . ?
O13A K2 O10B 146.2(4) . . ?
O9A K2 O10B 49.5(3) . . ?
N5 K2 O10B 77.3(4) . . ?
O13B K2 O10B 145.8(5) . . ?
O11A K2 O10B 66.9(3) . . ?
O12B K2 O10B 107.9(3) . . ?
O12A K2 O10B 118.4(2) . . ?
O10A K2 O10B 9.1(3) . . ?
O11B K2 O10B 57.4(3) . . ?
C3 O2 C2 110.80(10) . . ?
C3 O2 K1 108.01(7) . . ?
C2 O2 K1 105.65(7) . . ?
C15 N2 K1 136.87(12) . . ?
O2 C2 C1 109.66(11) . . ?
O2 C2 H2A 109.7 . . ?
C1 C2 H2A 109.7 . . ?
O2 C2 H2B 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
O21 K3 O17 116.12(3) . . ?
O21 K3 O24 83.80(3) . . ?
O17 K3 O24 83.63(3) . . ?
O21 K3 N8 102.79(3) . . ?
O17 K3 N8 128.05(3) . . ?
O24 K3 N8 67.16(3) . . ?
O21 K3 O20 58.50(2) . . ?
O17 K3 O20 147.44(3) . . ?
O24 K3 O20 124.34(3) . . ?
N8 K3 O20 82.05(3) . . ?
O21 K3 O19 115.57(3) . . ?
O17 K3 O19 112.19(3) . . ?
O24 K3 O19 141.98(3) . . ?
N8 K3 O19 76.42(3) . . ?
O20 K3 O19 57.66(2) . . ?
O21 K3 O22 58.73(2) . . ?
O17 K3 O22 57.50(2) . . ?
O24 K3 O22 74.93(3) . . ?
N8 K3 O22 139.67(3) . . ?
O20 K3 O22 109.81(2) . . ?
O19 K3 O22 142.97(2) . . ?
O21 K3 O18 145.12(3) . . ?
O17 K3 O18 56.98(2) . . ?
O24 K3 O18 125.09(3) . . ?
N8 K3 O18 106.41(3) . . ?
O20 K3 O18 107.18(2) . . ?
O19 K3 O18 55.37(2) . . ?
O22 K3 O18 106.28(2) . . ?
C5 O3 C4 111.45(10) . . ?
C5 O3 K1 119.40(8) . . ?
C4 O3 K1 120.09(7) . . ?
O2 C3 C4 109.19(11) . . ?
O2 C3 H3A 109.8 . . ?
C4 C3 H3A 109.8 . . ?
O2 C3 H3B 109.8 . . ?
C4 C3 H3B 109.8 . . ?
H3A C3 H3B 108.3 . . ?
O29 K4 O32 84.95(3) . . ?
O29 K4 O25 115.17(3) . . ?
O32 K4 O25 83.26(3) . . ?
O29 K4 O28 58.92(3) . . ?
O32 K4 O28 124.97(3) . . ?
O25 K4 O28 147.34(3) . . ?
O29 K4 N11 104.56(3) . . ?
O32 K4 N11 67.68(3) . . ?
O25 K4 N11 127.94(3) . . ?
O28 K4 N11 82.04(3) . . ?
O29 K4 O27 115.80(3) . . ?
O32 K4 O27 140.54(3) . . ?
O25 K4 O27 113.01(3) . . ?
O28 K4 O27 57.44(2) . . ?
N11 K4 O27 74.48(3) . . ?
O29 K4 O30 58.29(2) . . ?
O32 K4 O30 76.22(3) . . ?
O25 K4 O30 56.96(2) . . ?
O28 K4 O30 109.70(3) . . ?
N11 K4 O30 141.57(3) . . ?
O27 K4 O30 143.10(2) . . ?
O29 K4 O26 145.17(3) . . ?
O32 K4 O26 123.80(3) . . ?
O25 K4 O26 57.23(3) . . ?
O28 K4 O26 107.40(3) . . ?
N11 K4 O26 104.71(3) . . ?
O27 K4 O26 55.97(2) . . ?
O30 K4 O26 106.03(2) . . ?
O29 K4 C55 42.25(3) . . ?
O32 K4 C55 103.09(3) . . ?
O25 K4 C55 154.15(3) . . ?
O28 K4 C55 22.94(3) . . ?
N11 K4 C55 76.81(4) . . ?
O27 K4 C55 78.06(3) . . ?
O30 K4 C55 99.72(3) . . ?
O26 K4 C55 130.32(3) . . ?
C6 O4 C7 112.11(11) . . ?
C6 O4 K1 109.36(7) . . ?
C7 O4 K1 105.05(8) . . ?
C30 N4 H4N 121.8(10) . . ?
C30 N4 H3N 117.3(10) . . ?
H4N N4 H3N 119.9(14) . . ?
O3 C4 C3 108.94(10) . . ?
O3 C4 H4A 109.9 . . ?
C3 C4 H4A 109.9 . . ?
O3 C4 H4B 109.9 . . ?
C3 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
C8 O5 C9 112.08(11) . . ?
C8 O5 K1 121.93(8) . . ?
C9 O5 K1 121.36(8) . . ?
C31 N5 K2 129.63(10) . . ?
O3 C5 C6 108.44(11) . . ?
O3 C5 H5A 110.0 . . ?
C6 C5 H5A 110.0 . . ?
O3 C5 H5B 110.0 . . ?
C6 C5 H5B 110.0 . . ?
H5A C5 H5B 108.4 . . ?
C11 O6 C10 111.46(10) . . ?
C11 O6 K1 101.29(7) . . ?
C10 O6 K1 108.16(8) . . ?
O4 C6 C5 108.61(11) . . ?
O4 C6 H6A 110.0 . . ?
C5 C6 H6A 110.0 . . ?
O4 C6 H6B 110.0 . . ?
C5 C6 H6B 110.0 . . ?
H6A C6 H6B 108.3 . . ?
C46 N7 H5N 116.6(10) . . ?
C46 N7 H6N 119.7(10) . . ?
H5N N7 H6N 120.6(14) . . ?
O4 C7 C8 108.78(12) . . ?
O4 C7 H7A 109.9 . . ?
C8 C7 H7A 109.9 . . ?
O4 C7 H7B 109.9 . . ?
C8 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
K1 O8 H1O 120.8(12) . . ?
K1 O8 H2O 133.6(13) . . ?
H1O O8 H2O 104.7(17) . . ?
C47 N8 K3 129.53(10) . . ?
O5 C8 C7 108.61(13) . . ?
O5 C8 H8A 110.0 . . ?
C7 C8 H8A 110.0 . . ?
O5 C8 H8B 110.0 . . ?
C7 C8 H8B 110.0 . . ?
H8A C8 H8B 108.3 . . ?
O5 C9 C10 108.49(12) . . ?
O5 C9 H9A 110.0 . . ?
C10 C9 H9A 110.0 . . ?
O5 C9 H9B 110.0 . . ?
C10 C9 H9B 110.0 . . ?
H9A C9 H9B 108.4 . . ?
C28A O9A C17A 112.2(4) . . ?
C28A O9A K2 123.8(3) . . ?
C17A O9A K2 120.7(3) . . ?
C62 N10 H7N 116.3(10) . . ?
C62 N10 H8N 120.2(11) . . ?
H7N N10 H8N 119.5(14) . . ?
O6 C10 C9 110.12(11) . . ?
O6 C10 H10A 109.6 . . ?
C9 C10 H10A 109.6 . . ?
O6 C10 H10B 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.2 . . ?
C19A O10A C18A 110.4(4) . . ?
C19A O10A K2 109.8(3) . . ?
C18A O10A K2 105.0(3) . . ?
C63 N11 K4 127.68(10) . . ?
O6 C11 C12 109.29(11) . . ?
O6 C11 K1 55.30(6) . . ?
C12 C11 K1 85.53(8) . . ?
O6 C11 H11A 109.8 . . ?
C12 C11 H11A 109.8 . . ?
K1 C11 H11A 72.7 . . ?
O6 C11 H11B 109.8 . . ?
C12 C11 H11B 109.8 . . ?
K1 C11 H11B 162.5 . . ?
H11A C11 H11B 108.3 . . ?
C21A O11A C20A 111.8(4) . . ?
C21A O11A K2 118.9(3) . . ?
C20A O11A K2 117.8(3) . . ?
O1 C12 C11 108.87(11) . . ?
O1 C12 H12A 109.9 . . ?
C11 C12 H12A 109.9 . . ?
O1 C12 H12B 109.9 . . ?
C11 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
C23A O12A C22A 111.8(3) . . ?
C23A O12A K2 106.5(2) . . ?
C22A O12A K2 108.9(3) . . ?
C16 C13 C15 118.96(11) . . ?
C16 C13 C14 122.27(11) . . ?
C15 C13 C14 118.69(12) . . ?
C25A O13A C24A 112.7(4) . . ?
C25A O13A K2 122.6(2) . . ?
C24A O13A K2 121.0(2) . . ?
O7 C14 N1 121.07(12) . . ?
O7 C14 C13 121.78(11) . . ?
N1 C14 C13 117.11(12) . . ?
C26A O14A C27A 110.4(4) . . ?
C26A O14A K2 105.3(3) . . ?
C27A O14A K2 106.5(3) . . ?
N2 C15 C13 178.81(17) . . ?
K2 O16 H3O 128.7(11) . . ?
K2 O16 H4O 128.8(13) . . ?
H3O O16 H4O 102.4(17) . . ?
N3 C16 C13 178.92(14) . . ?
C44 O17 C33 111.33(10) . . ?
C44 O17 K3 121.99(7) . . ?
C33 O17 K3 122.96(7) . . ?
O9A C17A C18A 110.0(4) . . ?
O9A C17A H17A 109.7 . . ?
C18A C17A H17A 109.7 . . ?
O9A C17A H17B 109.7 . . ?
C18A C17A H17B 109.7 . . ?
H17A C17A H17B 108.2 . . ?
C35 O18 C34 111.35(10) . . ?
C35 O18 K3 113.10(7) . . ?
C34 O18 K3 104.71(7) . . ?
O10A C18A C17A 108.2(4) . . ?
O10A C18A H18A 110.1 . . ?
C17A C18A H18A 110.1 . . ?
O10A C18A H18B 110.1 . . ?
C17A C18A H18B 110.1 . . ?
H18A C18A H18B 108.4 . . ?
C37 O19 C36 111.37(9) . . ?
C37 O19 K3 116.31(7) . . ?
C36 O19 K3 121.19(7) . . ?
O10A C19A C20A 108.9(4) . . ?
O10A C19A H19A 109.9 . . ?
C20A C19A H19A 109.9 . . ?
O10A C19A H19B 109.9 . . ?
C20A C19A H19B 109.9 . . ?
H19A C19A H19B 108.3 . . ?
C38 O20 C39 111.56(10) . . ?
C38 O20 K3 109.73(7) . . ?
C39 O20 K3 104.88(7) . . ?
O11A C20A C19A 108.3(3) . . ?
O11A C20A H20A 110.0 . . ?
C19A C20A H20A 110.0 . . ?
O11A C20A H20B 110.0 . . ?
C19A C20A H20B 110.0 . . ?
H20A C20A H20B 108.4 . . ?
C41 O21 C40 111.87(10) . . ?
C41 O21 K3 121.57(7) . . ?
C40 O21 K3 121.13(7) . . ?
O11A C21A C22A 108.9(4) . . ?
O11A C21A H21A 109.9 . . ?
C22A C21A H21A 109.9 . . ?
O11A C21A H21B 109.9 . . ?
C22A C21A H21B 109.9 . . ?
H21A C21A H21B 108.3 . . ?
C43 O22 C42 111.19(9) . . ?
C43 O22 K3 104.17(7) . . ?
C42 O22 K3 105.77(7) . . ?
O12A C22A C21A 107.8(3) . . ?
O12A C22A H22A 110.2 . . ?
C21A C22A H22A 110.2 . . ?
O12A C22A H22B 110.2 . . ?
C21A C22A H22B 110.2 . . ?
H22A C22A H22B 108.5 . . ?
O12A C23A C24A 108.2(3) . . ?
O12A C23A H23A 110.1 . . ?
C24A C23A H23A 110.1 . . ?
O12A C23A H23B 110.1 . . ?
C24A C23A H23B 110.1 . . ?
H23A C23A H23B 108.4 . . ?
K3 O24 H6O 132.7(11) . . ?
K3 O24 H5O 124.7(12) . . ?
H6O O24 H5O 102.3(15) . . ?
O13A C24A C23A 107.9(3) . . ?
O13A C24A H24A 110.1 . . ?
C23A C24A H24A 110.1 . . ?
O13A C24A H24B 110.1 . . ?
C23A C24A H24B 110.1 . . ?
H24A C24A H24B 108.4 . . ?
C60 O25 C49 110.85(10) . . ?
C60 O25 K4 122.61(7) . . ?
C49 O25 K4 122.17(7) . . ?
O13A C25A C26A 107.0(4) . . ?
O13A C25A H25A 110.3 . . ?
C26A C25A H25A 110.3 . . ?
O13A C25A H25B 110.3 . . ?
C26A C25A H25B 110.3 . . ?
H25A C25A H25B 108.6 . . ?
C50 O26 C51 111.29(10) . . ?
C50 O26 K4 104.69(7) . . ?
C51 O26 K4 109.44(7) . . ?
O14A C26A C25A 109.6(4) . . ?
O14A C26A H26A 109.7 . . ?
C25A C26A H26A 109.7 . . ?
O14A C26A H26B 109.7 . . ?
C25A C26A H26B 109.7 . . ?
H26A C26A H26B 108.2 . . ?
C53 O27 C52 111.84(10) . . ?
C53 O27 K4 116.42(7) . . ?
C52 O27 K4 120.20(7) . . ?
O14A C27A C28A 109.4(5) . . ?
O14A C27A H27A 109.8 . . ?
C28A C27A H27A 109.8 . . ?
O14A C27A H27B 109.8 . . ?
C28A C27A H27B 109.8 . . ?
H27A C27A H27B 108.2 . . ?
C55 O28 C54 112.10(10) . . ?
C55 O28 K4 104.96(7) . . ?
C54 O28 K4 112.71(7) . . ?
O9A C28A C27A 108.5(5) . . ?
O9A C28A H28A 110.0 . . ?
C27A C28A H28A 110.0 . . ?
O9A C28A H28B 110.0 . . ?
C27A C28A H28B 110.0 . . ?
H28A C28A H28B 108.4 . . ?
C57 O29 C56 111.53(10) . . ?
C57 O29 K4 122.19(7) . . ?
C56 O29 K4 120.18(7) . . ?
C32 C29 C31 118.89(11) . . ?
C32 C29 C30 121.28(11) . . ?
C31 C29 C30 119.66(11) . . ?
C59 O30 C58 111.42(9) . . ?
C59 O30 K4 104.86(7) . . ?
C58 O30 K4 106.24(7) . . ?
O15 C30 N4 121.03(11) . . ?
O15 C30 C29 122.24(11) . . ?
N4 C30 C29 116.71(12) . . ?
N5 C31 C29 179.13(15) . . ?
K4 O32 H7O 122.0(12) . . ?
K4 O32 H8O 131.2(12) . . ?
H7O O32 H8O 106.7(16) . . ?
N6 C32 C29 178.31(14) . . ?
O17 C33 C34 108.73(11) . . ?
O17 C33 H33A 109.9 . . ?
C34 C33 H33A 109.9 . . ?
O17 C33 H33B 109.9 . . ?
C34 C33 H33B 109.9 . . ?
H33A C33 H33B 108.3 . . ?
O18 C34 C33 108.97(11) . . ?
O18 C34 H34A 109.9 . . ?
C33 C34 H34A 109.9 . . ?
O18 C34 H34B 109.9 . . ?
C33 C34 H34B 109.9 . . ?
H34A C34 H34B 108.3 . . ?
O18 C35 C36 108.80(11) . . ?
O18 C35 H35A 109.9 . . ?
C36 C35 H35A 109.9 . . ?
O18 C35 H35B 109.9 . . ?
C36 C35 H35B 109.9 . . ?
H35A C35 H35B 108.3 . . ?
O19 C36 C35 108.25(10) . . ?
O19 C36 H36A 110.0 . . ?
C35 C36 H36A 110.0 . . ?
O19 C36 H36B 110.0 . . ?
C35 C36 H36B 110.0 . . ?
H36A C36 H36B 108.4 . . ?
O19 C37 C38 108.90(10) . . ?
O19 C37 H37A 109.9 . . ?
C38 C37 H37A 109.9 . . ?
O19 C37 H37B 109.9 . . ?
C38 C37 H37B 109.9 . . ?
H37A C37 H37B 108.3 . . ?
O20 C38 C37 108.27(10) . . ?
O20 C38 H38A 110.0 . . ?
C37 C38 H38A 110.0 . . ?
O20 C38 H38B 110.0 . . ?
C37 C38 H38B 110.0 . . ?
H38A C38 H38B 108.4 . . ?
O20 C39 C40 108.61(11) . . ?
O20 C39 H39A 110.0 . . ?
C40 C39 H39A 110.0 . . ?
O20 C39 H39B 110.0 . . ?
C40 C39 H39B 110.0 . . ?
H39A C39 H39B 108.3 . . ?
O21 C40 C39 108.47(11) . . ?
O21 C40 H40A 110.0 . . ?
C39 C40 H40A 110.0 . . ?
O21 C40 H40B 110.0 . . ?
C39 C40 H40B 110.0 . . ?
H40A C40 H40B 108.4 . . ?
O21 C41 C42 108.68(10) . . ?
O21 C41 H41A 110.0 . . ?
C42 C41 H41A 110.0 . . ?
O21 C41 H41B 110.0 . . ?
C42 C41 H41B 110.0 . . ?
H41A C41 H41B 108.3 . . ?
O22 C42 C41 109.55(10) . . ?
O22 C42 H42A 109.8 . . ?
C41 C42 H42A 109.8 . . ?
O22 C42 H42B 109.8 . . ?
C41 C42 H42B 109.8 . . ?
H42A C42 H42B 108.2 . . ?
O22 C43 C44 109.30(10) . . ?
O22 C43 H43A 109.8 . . ?
C44 C43 H43A 109.8 . . ?
O22 C43 H43B 109.8 . . ?
C44 C43 H43B 109.8 . . ?
H43A C43 H43B 108.3 . . ?
O17 C44 C43 108.31(10) . . ?
O17 C44 H44A 110.0 . . ?
C43 C44 H44A 110.0 . . ?
O17 C44 H44B 110.0 . . ?
C43 C44 H44B 110.0 . . ?
H44A C44 H44B 108.4 . . ?
C48 C45 C47 118.46(11) . . ?
C48 C45 C46 121.56(11) . . ?
C47 C45 C46 119.79(11) . . ?
O23 C46 N7 121.43(11) . . ?
O23 C46 C45 121.71(11) . . ?
N7 C46 C45 116.82(11) . . ?
N8 C47 C45 179.74(17) . . ?
N9 C48 C45 178.68(14) . . ?
O25 C49 C50 108.78(11) . . ?
O25 C49 H49A 109.9 . . ?
C50 C49 H49A 109.9 . . ?
O25 C49 H49B 109.9 . . ?
C50 C49 H49B 109.9 . . ?
H49A C49 H49B 108.3 . . ?
O26 C50 C49 109.25(11) . . ?
O26 C50 H50A 109.8 . . ?
C49 C50 H50A 109.8 . . ?
O26 C50 H50B 109.8 . . ?
C49 C50 H50B 109.8 . . ?
H50A C50 H50B 108.3 . . ?
O26 C51 C52 108.81(11) . . ?
O26 C51 H51A 109.9 . . ?
C52 C51 H51A 109.9 . . ?
O26 C51 H51B 109.9 . . ?
C52 C51 H51B 109.9 . . ?
H51A C51 H51B 108.3 . . ?
O27 C52 C51 107.99(10) . . ?
O27 C52 H52A 110.1 . . ?
C51 C52 H52A 110.1 . . ?
O27 C52 H52B 110.1 . . ?
C51 C52 H52B 110.1 . . ?
H52A C52 H52B 108.4 . . ?
O27 C53 C54 108.65(10) . . ?
O27 C53 H53A 110.0 . . ?
C54 C53 H53A 110.0 . . ?
O27 C53 H53B 110.0 . . ?
C54 C53 H53B 110.0 . . ?
H53A C53 H53B 108.3 . . ?
O28 C54 C53 108.13(10) . . ?
O28 C54 H54A 110.1 . . ?
C53 C54 H54A 110.1 . . ?
O28 C54 H54B 110.1 . . ?
C53 C54 H54B 110.1 . . ?
H54A C54 H54B 108.4 . . ?
O28 C55 C56 108.46(11) . . ?
O28 C55 K4 52.10(6) . . ?
C56 C55 K4 85.05(7) . . ?
O28 C55 H55A 110.0 . . ?
C56 C55 H55A 110.0 . . ?
K4 C55 H55A 76.0 . . ?
O28 C55 H55B 110.0 . . ?
C56 C55 H55B 110.0 . . ?
K4 C55 H55B 160.7 . . ?
H55A C55 H55B 108.4 . . ?
O29 C56 C55 108.65(11) . . ?
O29 C56 H56A 110.0 . . ?
C55 C56 H56A 110.0 . . ?
O29 C56 H56B 110.0 . . ?
C55 C56 H56B 110.0 . . ?
H56A C56 H56B 108.3 . . ?
O29 C57 C58 108.87(10) . . ?
O29 C57 H57A 109.9 . . ?
C58 C57 H57A 109.9 . . ?
O29 C57 H57B 109.9 . . ?
C58 C57 H57B 109.9 . . ?
H57A C57 H57B 108.3 . . ?
O30 C58 C57 109.26(10) . . ?
O30 C58 H58A 109.8 . . ?
C57 C58 H58A 109.8 . . ?
O30 C58 H58B 109.8 . . ?
C57 C58 H58B 109.8 . . ?
H58A C58 H58B 108.3 . . ?
O30 C59 C60 109.04(10) . . ?
O30 C59 H59A 109.9 . . ?
C60 C59 H59A 109.9 . . ?
O30 C59 H59B 109.9 . . ?
C60 C59 H59B 109.9 . . ?
H59A C59 H59B 108.3 . . ?
O25 C60 C59 108.62(10) . . ?
O25 C60 H60A 110.0 . . ?
C59 C60 H60A 110.0 . . ?
O25 C60 H60B 110.0 . . ?
C59 C60 H60B 110.0 . . ?
H60A C60 H60B 108.3 . . ?
C64 C61 C63 118.97(11) . . ?
C64 C61 C62 121.35(11) . . ?
C63 C61 C62 119.45(11) . . ?
O31 C62 N10 121.43(11) . . ?
O31 C62 C61 121.40(11) . . ?
N10 C62 C61 117.14(11) . . ?
N11 C63 C61 179.80(15) . . ?
N12 C64 C61 178.51(14) . . ?
O11B C20B C19B 110.5(14) . . ?
O11B C20B H20C 109.6 . . ?
C19B C20B H20C 109.6 . . ?
O11B C20B H20D 109.6 . . ?
C19B C20B H20D 109.6 . . ?
H20C C20B H20D 108.1 . . ?
C18B O10B C19B 114.4(16) . . ?
C18B O10B K2 103.4(11) . . ?
C19B O10B K2 107.4(12) . . ?
C23B O12B C22B 110.0(15) . . ?
C23B O12B K2 108.5(12) . . ?
C22B O12B K2 112.0(9) . . ?
O12B C22B C21B 106.1(13) . . ?
O12B C22B H22C 110.5 . . ?
C21B C22B H22C 110.5 . . ?
O12B C22B H22D 110.5 . . ?
C21B C22B H22D 110.5 . . ?
H22C C22B H22D 108.7 . . ?
O10B C19B C20B 108.8(17) . . ?
O10B C19B H19C 109.9 . . ?
C20B C19B H19C 109.9 . . ?
O10B C19B H19D 109.9 . . ?
C20B C19B H19D 109.9 . . ?
H19C C19B H19D 108.3 . . ?
C20B O11B C21B 113.8(13) . . ?
C20B O11B K2 116.9(10) . . ?
C21B O11B K2 116.8(11) . . ?
C27B O14B C26B 114.8(19) . . ?
C27B O14B K2 101.3(11) . . ?
C26B O14B K2 106.1(11) . . ?
O11B C21B C22B 106.6(14) . . ?
O11B C21B H21C 110.4 . . ?
C22B C21B H21C 110.4 . . ?
O11B C21B H21D 110.4 . . ?
C22B C21B H21D 110.4 . . ?
H21C C21B H21D 108.6 . . ?
C25B O13B C24B 111.7(14) . . ?
C25B O13B K2 123.7(10) . . ?
C24B O13B K2 118.1(10) . . ?
O14B C26B C25B 117.4(17) . . ?
O14B C26B H26C 107.9 . . ?
C25B C26B H26C 107.9 . . ?
O14B C26B H26D 107.9 . . ?
C25B C26B H26D 107.9 . . ?
H26C C26B H26D 107.2 . . ?
O10B C18B C17B 112.4(17) . . ?
O10B C18B H18C 109.1 . . ?
C17B C18B H18C 109.1 . . ?
O10B C18B H18D 109.1 . . ?
C17B C18B H18D 109.1 . . ?
H18C C18B H18D 107.9 . . ?
C17B O9B C28B 107.1(18) . . ?
C17B O9B K2 123.8(14) . . ?
C28B O9B K2 122.0(11) . . ?
O13B C25B C26B 102.8(15) . . ?
O13B C25B H25C 111.2 . . ?
C26B C25B H25C 111.2 . . ?
O13B C25B H25D 111.2 . . ?
C26B C25B H25D 111.2 . . ?
H25C C25B H25D 109.1 . . ?
O9B C17B C18B 105.2(18) . . ?
O9B C17B H17C 110.7 . . ?
C18B C17B H17C 110.7 . . ?
O9B C17B H17D 110.7 . . ?
C18B C17B H17D 110.7 . . ?
H17C C17B H17D 108.8 . . ?
O9B C28B C27B 106.4(15) . . ?
O9B C28B H28C 110.5 . . ?
C27B C28B H28C 110.5 . . ?
O9B C28B H28D 110.5 . . ?
C27B C28B H28D 110.5 . . ?
H28C C28B H28D 108.6 . . ?
O13B C24B C23B 111.0(16) . . ?
O13B C24B H24C 109.4 . . ?
C23B C24B H24C 109.4 . . ?
O13B C24B H24D 109.4 . . ?
C23B C24B H24D 109.4 . . ?
H24C C24B H24D 108.0 . . ?
O12B C23B C24B 109.6(16) . . ?
O12B C23B H23C 109.7 . . ?
C24B C23B H23C 109.7 . . ?
O12B C23B H23D 109.7 . . ?
C24B C23B H23D 109.7 . . ?
H23C C23B H23D 108.2 . . ?
O14B C27B C28B 111.5(17) . . ?
O14B C27B K2 56.0(10) . . ?
C28B C27B K2 85.4(10) . . ?
O14B C27B H27C 109.3 . . ?
C28B C27B H27C 109.3 . . ?
K2 C27B H27C 73.1 . . ?
O14B C27B H27D 109.3 . . ?
C28B C27B H27D 109.3 . . ?
K2 C27B H27D 163.2 . . ?
H27C C27B H27D 108.0 . . ?
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 O1 2.7748(9) . ?
K1 N2 2.8005(13) . ?
K1 O5 2.8102(10) . ?
K1 O8 2.8260(11) . ?
K1 O3 2.9206(9) . ?
K1 O6 2.9522(10) . ?
K1 O4 2.9524(10) . ?
K1 O2 3.0217(10) . ?
K1 C11 3.5213(14) . ?
O1 C1 1.4152(17) . ?
O1 C12 1.4300(16) . ?
N1 C14 1.3495(17) . ?
N1 H2N 0.846(17) . ?
N1 H1N 0.869(16) . ?
C1 C2 1.499(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
K2 O9B 2.72(2) . ?
K2 O16 2.7453(10) . ?
K2 O13A 2.817(5) . ?
K2 O9A 2.821(5) . ?
K2 N5 2.8490(12) . ?
K2 O13B 2.885(16) . ?
K2 O11A 2.897(5) . ?
K2 O12B 2.908(16) . ?
K2 O12A 2.918(4) . ?
K2 O10A 2.951(5) . ?
K2 O11B 2.956(17) . ?
K2 O10B 2.969(19) . ?
O2 C3 1.4188(16) . ?
O2 C2 1.4266(16) . ?
N2 C15 1.1560(17) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
K3 O21 2.7834(9) . ?
K3 O17 2.8284(9) . ?
K3 O24 2.8547(10) . ?
K3 N8 2.8660(12) . ?
K3 O20 2.9074(9) . ?
K3 O19 2.9760(9) . ?
K3 O22 2.9861(9) . ?
K3 O18 3.0238(9) . ?
O3 C5 1.4171(16) . ?
O3 C4 1.4226(16) . ?
N3 C16 1.1579(17) . ?
C3 C4 1.4957(19) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
K4 O29 2.7819(9) . ?
K4 O32 2.8077(10) . ?
K4 O25 2.8397(9) . ?
K4 O28 2.8792(9) . ?
K4 N11 2.8967(12) . ?
K4 O27 2.9750(9) . ?
K4 O30 3.0132(9) . ?
K4 O26 3.0269(9) . ?
K4 C55 3.5250(14) . ?
O4 C6 1.4199(17) . ?
O4 C7 1.4219(17) . ?
N4 C30 1.3490(16) . ?
N4 H4N 0.850(16) . ?
N4 H3N 0.854(16) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
O5 C8 1.4171(18) . ?
O5 C9 1.4234(17) . ?
N5 C31 1.1534(16) . ?
C5 C6 1.492(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
O6 C11 1.4266(17) . ?
O6 C10 1.4326(17) . ?
N6 C32 1.1583(16) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
O7 C14 1.2469(15) . ?
N7 C46 1.3485(16) . ?
N7 H5N 0.841(16) . ?
N7 H6N 0.861(17) . ?
C7 C8 1.494(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
O8 H1O 0.91(2) . ?
O8 H2O 0.90(2) . ?
N8 C47 1.1505(16) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
N9 C48 1.1551(16) . ?
C9 C10 1.487(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
O9A C28A 1.398(8) . ?
O9A C17A 1.420(4) . ?
N10 C62 1.3482(16) . ?
N10 H7N 0.865(16) . ?
N10 H8N 0.862(17) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
O10A C19A 1.425(7) . ?
O10A C18A 1.433(5) . ?
N11 C63 1.1528(16) . ?
C11 C12 1.491(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
O11A C21A 1.416(5) . ?
O11A C20A 1.429(4) . ?
N12 C64 1.1569(16) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
O12A C23A 1.415(4) . ?
O12A C22A 1.434(6) . ?
C13 C16 1.3992(18) . ?
C13 C15 1.4074(18) . ?
C13 C14 1.4424(17) . ?
O13A C25A 1.407(6) . ?
O13A C24A 1.429(4) . ?
O14A C26A 1.419(6) . ?
O14A C27A 1.421(5) . ?
O15 C30 1.2473(15) . ?
O16 H3O 0.862(18) . ?
O16 H4O 0.787(19) . ?
O17 C44 1.4202(15) . ?
O17 C33 1.4261(15) . ?
C17A C18A 1.494(5) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
O18 C35 1.4219(16) . ?
O18 C34 1.4247(15) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
O19 C37 1.4206(15) . ?
O19 C36 1.4233(15) . ?
C19A C20A 1.491(4) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
O20 C38 1.4250(15) . ?
O20 C39 1.4249(15) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
O21 C41 1.4238(15) . ?
O21 C40 1.4263(15) . ?
C21A C22A 1.495(5) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
O22 C43 1.4229(14) . ?
O22 C42 1.4323(14) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
O23 C46 1.2485(14) . ?
C23A C24A 1.503(6) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
O24 H6O 0.847(18) . ?
O24 H5O 0.842(18) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
O25 C60 1.4213(15) . ?
O25 C49 1.4270(15) . ?
C25A C26A 1.504(5) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
O26 C50 1.4216(16) . ?
O26 C51 1.4236(16) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
O27 C53 1.4190(15) . ?
O27 C52 1.4208(15) . ?
C27A C28A 1.501(5) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
O28 C55 1.4220(16) . ?
O28 C54 1.4262(16) . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
O29 C57 1.4194(15) . ?
O29 C56 1.4258(15) . ?
C29 C32 1.3999(18) . ?
C29 C31 1.4084(18) . ?
C29 C30 1.4485(16) . ?
O30 C59 1.4212(15) . ?
O30 C58 1.4300(15) . ?
O31 C62 1.2504(14) . ?
O32 H7O 0.833(17) . ?
O32 H8O 0.848(19) . ?
C33 C34 1.4960(19) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.4969(19) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.4968(18) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.498(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.4936(17) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.4954(18) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C48 1.4024(18) . ?
C45 C47 1.4128(17) . ?
C45 C46 1.4460(16) . ?
C49 C50 1.493(2) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.4944(19) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.4950(19) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.499(2) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.4942(18) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.4975(18) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C64 1.3977(18) . ?
C61 C63 1.4112(17) . ?
C61 C62 1.4480(17) . ?
C20B O11B 1.406(15) . ?
C20B C19B 1.467(16) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
O10B C18B 1.375(16) . ?
O10B C19B 1.43(3) . ?
O12B C23B 1.385(18) . ?
O12B C22B 1.41(2) . ?
C22B C21B 1.49(2) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
O11B C21B 1.42(2) . ?
O14B C27B 1.39(2) . ?
O14B C26B 1.40(2) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
O13B C25B 1.43(2) . ?
O13B C24B 1.438(19) . ?
C26B C25B 1.50(2) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C18B C17B 1.47(2) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
O9B C17B 1.41(2) . ?
O9B C28B 1.47(3) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C28B C27B 1.48(2) . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?
C24B C23B 1.46(2) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C27B H27C 0.9900 . ?
C27B H27D 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
N10 H7N N6 0.865(16) 2.175(16) 3.0402(16) 178.5(14) .
N7 H5N N3 0.841(16) 2.218(16) 3.0577(16) 175.5(14) .
O24 H6O N12 0.847(18) 2.174(18) 3.0180(15) 174.1(15) 1_545
N1 H2N O23 0.846(17) 2.183(17) 2.9725(15) 155.1(14) .
N4 H4N O31 0.850(16) 2.145(16) 2.9202(15) 151.3(13) .
N1 H1N N12 0.869(16) 2.162(16) 3.0303(16) 178.0(14) 1_545
N4 H3N N9 0.854(16) 2.179(17) 3.0331(16) 177.7(15) .
O32 H7O O31 0.833(17) 2.035(18) 2.8575(13) 169.6(16) .
N7 H6N O15 0.861(17) 2.199(17) 2.9813(15) 151.0(14) .
O24 H5O O23 0.842(18) 2.009(18) 2.8441(13) 171.2(16) .
N10 H8N O7 0.862(17) 2.181(17) 2.9673(15) 151.5(14) 1_565
O32 H8O N9 0.848(19) 2.170(19) 3.0165(15) 175.8(17) .
O16 H3O O15 0.862(18) 1.975(18) 2.8345(13) 175.0(16) .
O8 H1O O7 0.91(2) 1.99(2) 2.8936(14) 169.9(17) .
O16 H4O N3 0.787(19) 2.379(19) 3.1428(16) 163.8(17) .
O8 H2O N6 0.90(2) 2.25(2) 3.1296(16) 166.3(18) 1_545
