#------------------------------------------------------------------------------
#$Date: 2025-04-22 19:48:50 +0300 (Tue, 22 Apr 2025) $
#$Revision: 299347 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/72/8107246.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_8107246
loop_
_publ_author_name
'Wallach, Christoph'
'Klein, Wilhelm'
'Fässler, Thomas F.'
_publ_section_title
;
 Crystal structure of (1,4,7,10,13,16-hexaoxacyclooctadecane-κ
 6O6)potassium(2-methylphenylamino)ethyl-2-methylphenylamide ammoniate
 (1/3.5), [K(18-crown-6)](o-CH3C6H4)NH(CH2)2N(o-CH3C6H4) 3.5 NH3,
 C28H53.5KN5.5O6
;
_journal_issue                   5
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              897
_journal_page_last               901
_journal_paper_doi               10.1515/ncrs-2022-0275
_journal_volume                  237
_journal_year                    2022
_chemical_formula_moiety         'C12 H30 K N2 O6, C16 H19 N2, 1.5(H3 N)'
_chemical_formula_sum            'C28 H53.5 K N5.5 O6'
_chemical_formula_weight         602.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 100.554(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.7986(12)
_cell_length_b                   8.3431(6)
_cell_length_c                   22.4638(16)
_cell_measurement_reflns_used    167915
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.67
_cell_measurement_theta_min      2.61
_cell_volume                     3463.6(4)
_computing_cell_refinement       'STOE X-AREA 1.76'
_computing_data_collection       'STOE X-AREA 1.76'
_computing_data_reduction        'STOE X-AREA 1.76'
_computing_molecular_graphics    'DIAMOND 3.2k'
_computing_structure_refinement  SHELXL-2014/7
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 Pilatus300K
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'STOE StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            40821
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.767
_diffrn_source                   'Genix 3D HF Mo'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.197
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.981
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'STOE X-AREA 1.76'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_description       sphere
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details
;
 Flack x determined using 3838 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.10(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     745
_refine_ls_number_reflns         13144
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0712
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1183P)²+3.7292P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1815
_refine_ls_wR_factor_ref         0.2226
_reflns_Friedel_coverage         0.932
_reflns_Friedel_fraction_full    0.936
_reflns_Friedel_fraction_max     0.931
_reflns_number_gt                10077
_reflns_number_total             13144
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2022-0275_suppl.cif
_cod_data_source_block           CW-426_Pl_w
_cod_depositor_comments
;

2025-04-22
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C56 H107 K2 N11 O12'
_cod_original_formula_weight         1204.72
_cod_original_formula_moiety
'C12 H30 K N2 O6, C12 H27 K N O6, 2(C16 H19 N2), 4(H3 N)'
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               8107246
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0781(4) 0.6477(9) 0.1624(3) 0.0474(16) Uani 1 1 d . . . . .
H1A H 0.1301 0.6748 0.1668 0.057 Uiso 1 1 calc R U . . .
H1B H 0.0609 0.6101 0.1205 0.057 Uiso 1 1 calc R U . . .
C2 C 0.0683(4) 0.5156(8) 0.2066(3) 0.0459(15) Uani 1 1 d . . . . .
H2A H 0.0171 0.4807 0.1995 0.055 Uiso 1 1 calc R U . . .
H2B H 0.0986 0.4222 0.2005 0.055 Uiso 1 1 calc R U . . .
C3 C 0.0432(3) 0.9153(8) 0.1380(3) 0.0401(14) Uani 1 1 d . . . . .
C4 C 0.0050(4) 1.0635(9) 0.1467(3) 0.0472(16) Uani 1 1 d . . . . .
C5 C 0.0092(4) 1.1952(9) 0.1102(3) 0.0480(16) Uani 1 1 d . . . . .
H5 H -0.0162 1.2898 0.1170 0.058 Uiso 1 1 calc R U . . .
C6 C 0.0492(4) 1.1947(9) 0.0638(3) 0.0520(17) Uani 1 1 d . . . . .
H6 H 0.0504 1.2866 0.0390 0.062 Uiso 1 1 calc R U . . .
C7 C 0.0872(4) 1.0581(10) 0.0546(3) 0.0501(17) Uani 1 1 d . . . . .
H7 H 0.1157 1.0571 0.0238 0.060 Uiso 1 1 calc R U . . .
C8 C 0.0843(3) 0.9210(8) 0.0900(3) 0.0444(15) Uani 1 1 d . . . . .
H8 H 0.1105 0.8285 0.0821 0.053 Uiso 1 1 calc R U . . .
C9 C -0.0393(5) 1.0667(10) 0.1955(4) 0.059(2) Uani 1 1 d . . . . .
H9A H -0.0544 1.1770 0.2016 0.089 Uiso 1 1 calc R U . . .
H9B H -0.0104 1.0259 0.2333 0.089 Uiso 1 1 calc R U . . .
H9C H -0.0823 0.9992 0.1837 0.089 Uiso 1 1 calc R U . . .
C10 C 0.0796(4) 0.4788(8) 0.3179(3) 0.0448(15) Uani 1 1 d . . . . .
C11 C 0.0742(3) 0.5489(9) 0.3738(3) 0.0461(15) Uani 1 1 d . . . . .
C12 C 0.0652(4) 0.4477(10) 0.4214(4) 0.0545(18) Uani 1 1 d . . . . .
H12 H 0.0612 0.4939 0.4593 0.065 Uiso 1 1 calc R U . . .
C13 C 0.0620(4) 0.2828(10) 0.4155(4) 0.0588(19) Uani 1 1 d . . . . .
H13 H 0.0550 0.2175 0.4486 0.071 Uiso 1 1 calc R U . . .
C14 C 0.0691(4) 0.2147(9) 0.3614(4) 0.0560(19) Uani 1 1 d . . . . .
H14 H 0.0686 0.1013 0.3574 0.067 Uiso 1 1 calc R U . . .
C15 C 0.0769(4) 0.3102(9) 0.3124(4) 0.0497(16) Uani 1 1 d . . . . .
H15 H 0.0805 0.2617 0.2748 0.060 Uiso 1 1 calc R U . . .
C16 C 0.0758(5) 0.7287(9) 0.3804(4) 0.0569(19) Uani 1 1 d . . . . .
H16A H 0.1226 0.7695 0.3738 0.085 Uiso 1 1 calc R U . . .
H16B H 0.0689 0.7576 0.4212 0.085 Uiso 1 1 calc R U . . .
H16C H 0.0370 0.7758 0.3504 0.085 Uiso 1 1 calc R U . . .
C17 C 0.5542(4) 0.2993(8) 0.0840(3) 0.0426(14) Uani 1 1 d . . . . .
H17A H 0.5564 0.2878 0.0405 0.051 Uiso 1 1 calc R U . . .
H17B H 0.6007 0.3453 0.1049 0.051 Uiso 1 1 calc R U . . .
C18 C 0.4921(4) 0.4121(8) 0.0912(3) 0.0458(15) Uani 1 1 d . . . . .
H18A H 0.4927 0.4336 0.1347 0.055 Uiso 1 1 calc R U . . .
H18B H 0.4972 0.5154 0.0707 0.055 Uiso 1 1 calc R U . . .
C19 C 0.5945(3) 0.0323(8) 0.1040(3) 0.0423(14) Uani 1 1 d . . . . .
C20 C 0.5888(4) -0.1279(8) 0.1273(3) 0.0426(14) Uani 1 1 d . . . . .
C21 C 0.6411(5) -0.2421(10) 0.1236(4) 0.0558(18) Uani 1 1 d . . . . .
H21 H 0.6354 -0.3466 0.1387 0.067 Uiso 1 1 calc R U . . .
C22 C 0.7006(5) -0.2100(11) 0.0989(5) 0.068(2) Uani 1 1 d . . . . .
H22 H 0.7359 -0.2906 0.0973 0.081 Uiso 1 1 calc R U . . .
C23 C 0.7090(4) -0.0556(12) 0.0758(5) 0.068(2) Uani 1 1 d . . . . .
H23 H 0.7509 -0.0311 0.0595 0.082 Uiso 1 1 calc R U . . .
C24 C 0.6566(4) 0.0612(10) 0.0765(4) 0.0539(18) Uani 1 1 d . . . . .
H24 H 0.6620 0.1625 0.0585 0.065 Uiso 1 1 calc R U . . .
C25 C 0.5251(4) -0.1642(9) 0.1570(4) 0.0557(18) Uani 1 1 d . . . . .
H25A H 0.4801 -0.1441 0.1283 0.084 Uiso 1 1 calc R U . . .
H25B H 0.5269 -0.0954 0.1926 0.084 Uiso 1 1 calc R U . . .
H25C H 0.5268 -0.2769 0.1696 0.084 Uiso 1 1 calc R U . . .
C26 C 0.3578(4) 0.4100(8) 0.0596(3) 0.0410(14) Uani 1 1 d . . . . .
C27 C 0.2938(4) 0.3161(8) 0.0449(3) 0.0425(14) Uani 1 1 d . . . . .
C28 C 0.2276(4) 0.3958(10) 0.0356(3) 0.0515(17) Uani 1 1 d . . . . .
H28 H 0.1845 0.3347 0.0246 0.062 Uiso 1 1 calc R U . . .
C29 C 0.2218(4) 0.5615(9) 0.0416(4) 0.0539(18) Uani 1 1 d . . . . .
H29 H 0.1757 0.6118 0.0346 0.065 Uiso 1 1 calc R U . . .
C30 C 0.2843(4) 0.6516(9) 0.0581(4) 0.0525(17) Uani 1 1 d . . . . .
H30 H 0.2811 0.7644 0.0629 0.063 Uiso 1 1 calc R U . . .
C31 C 0.3521(4) 0.5769(8) 0.0674(3) 0.0450(15) Uani 1 1 d . . . . .
H31 H 0.3947 0.6392 0.0792 0.054 Uiso 1 1 calc R U . . .
C32 C 0.2985(4) 0.1345(9) 0.0411(3) 0.0501(16) Uani 1 1 d . . . . .
H32A H 0.3217 0.1050 0.0070 0.075 Uiso 1 1 calc R U . . .
H32B H 0.2497 0.0887 0.0351 0.075 Uiso 1 1 calc R U . . .
H32C H 0.3271 0.0928 0.0788 0.075 Uiso 1 1 calc R U . . .
C33 C 0.2344(4) 0.2584(12) 0.1868(4) 0.060(2) Uani 1 1 d . . . . .
H33A H 0.1838 0.2565 0.1646 0.072 Uiso 1 1 calc R U . . .
H33B H 0.2657 0.2120 0.1602 0.072 Uiso 1 1 calc R U . . .
C34 C 0.2570(4) 0.4279(11) 0.2027(4) 0.059(2) Uani 1 1 d . . . . .
H34A H 0.2480 0.4954 0.1658 0.071 Uiso 1 1 calc R U . . .
H34B H 0.2283 0.4716 0.2317 0.071 Uiso 1 1 calc R U . . .
C35 C 0.3594(5) 0.5892(10) 0.2397(4) 0.060(2) Uani 1 1 d . . . . .
H35A H 0.3288 0.6499 0.2633 0.072 Uiso 1 1 calc R U . . .
H35B H 0.3582 0.6453 0.2006 0.072 Uiso 1 1 calc R U . . .
C36 C 0.4361(5) 0.5814(9) 0.2742(4) 0.0563(18) Uani 1 1 d . . . . .
H36A H 0.4660 0.5151 0.2518 0.068 Uiso 1 1 calc R U . . .
H36B H 0.4572 0.6904 0.2789 0.068 Uiso 1 1 calc R U . . .
C37 C 0.5049(4) 0.5150(9) 0.3708(4) 0.0546(18) Uani 1 1 d . . . . .
H37A H 0.5220 0.6268 0.3775 0.065 Uiso 1 1 calc R U . . .
H37B H 0.5402 0.4553 0.3516 0.065 Uiso 1 1 calc R U . . .
C38 C 0.4989(4) 0.4388(9) 0.4301(4) 0.0508(17) Uani 1 1 d . . . . .
H38A H 0.5441 0.4557 0.4598 0.061 Uiso 1 1 calc R U . . .
H38B H 0.4584 0.4873 0.4464 0.061 Uiso 1 1 calc R U . . .
C39 C 0.4814(4) 0.1898(9) 0.4748(3) 0.0510(17) Uani 1 1 d . . . . .
H39A H 0.4416 0.2362 0.4926 0.061 Uiso 1 1 calc R U . . .
H39B H 0.5271 0.2031 0.5043 0.061 Uiso 1 1 calc R U . . .
C40 C 0.4673(4) 0.0143(10) 0.4618(4) 0.0546(18) Uani 1 1 d . . . . .
H40A H 0.5047 -0.0300 0.4405 0.065 Uiso 1 1 calc R U . . .
H40B H 0.4693 -0.0453 0.5002 0.065 Uiso 1 1 calc R U . . .
C41 C 0.3819(5) -0.1664(9) 0.4057(4) 0.0571(19) Uani 1 1 d . . . . .
H41A H 0.3897 -0.2383 0.4413 0.069 Uiso 1 1 calc R U . . .
H41B H 0.4146 -0.2002 0.3781 0.069 Uiso 1 1 calc R U . . .
C42 C 0.3044(5) -0.1756(10) 0.3736(4) 0.061(2) Uani 1 1 d . . . . .
H42A H 0.2906 -0.2888 0.3650 0.073 Uiso 1 1 calc R U . . .
H42B H 0.2723 -0.1303 0.3997 0.073 Uiso 1 1 calc R U . . .
C43 C 0.2227(4) -0.0832(12) 0.2878(4) 0.063(2) Uani 1 1 d . . . . .
H43A H 0.1928 -0.0269 0.3132 0.076 Uiso 1 1 calc R U . . .
H43B H 0.2041 -0.1938 0.2806 0.076 Uiso 1 1 calc R U . . .
C44 C 0.2183(4) 0.0027(12) 0.2285(4) 0.067(2) Uani 1 1 d . . . . .
H44A H 0.2504 -0.0499 0.2040 0.080 Uiso 1 1 calc R U . . .
H44B H 0.1681 -0.0009 0.2055 0.080 Uiso 1 1 calc R U . . .
C45 C 0.7084(5) 0.0657(11) 0.2523(4) 0.061(2) Uani 1 1 d . . . . .
H45A H 0.6899 0.0554 0.2083 0.073 Uiso 1 1 calc R U . . .
H45B H 0.6746 0.0095 0.2742 0.073 Uiso 1 1 calc R U . . .
C46 C 0.7824(5) -0.0085(11) 0.2680(4) 0.062(2) Uani 1 1 d . . . . .
H46A H 0.7814 -0.1194 0.2521 0.074 Uiso 1 1 calc R U . . .
H46B H 0.8176 0.0543 0.2498 0.074 Uiso 1 1 calc R U . . .
C47 C 0.8760(5) -0.0672(12) 0.3506(5) 0.070(2) Uani 1 1 d . . . . .
H47A H 0.9105 0.0055 0.3357 0.084 Uiso 1 1 calc R U . . .
H47B H 0.8809 -0.1755 0.3338 0.084 Uiso 1 1 calc R U . . .
C48 C 0.8910(5) -0.0722(10) 0.4192(4) 0.064(2) Uani 1 1 d . . . . .
H48A H 0.8533 -0.1362 0.4337 0.077 Uiso 1 1 calc R U . . .
H48B H 0.9385 -0.1231 0.4339 0.077 Uiso 1 1 calc R U . . .
C49 C 0.9022(4) 0.0896(10) 0.5060(3) 0.0551(19) Uani 1 1 d . . . . .
H49A H 0.9449 0.0235 0.5228 0.066 Uiso 1 1 calc R U . . .
H49B H 0.8594 0.0441 0.5199 0.066 Uiso 1 1 calc R U . . .
C50 C 0.9141(4) 0.2597(12) 0.5280(4) 0.060(2) Uani 1 1 d . . . . .
H50A H 0.9260 0.2618 0.5728 0.072 Uiso 1 1 calc R U . . .
H50B H 0.9550 0.3078 0.5120 0.072 Uiso 1 1 calc R U . . .
C51 C 0.8576(4) 0.5139(10) 0.5244(4) 0.0577(19) Uani 1 1 d . . . . .
H51A H 0.8951 0.5638 0.5047 0.069 Uiso 1 1 calc R U . . .
H51B H 0.8732 0.5220 0.5688 0.069 Uiso 1 1 calc R U . . .
C52 C 0.7858(5) 0.5990(10) 0.5049(4) 0.062(2) Uani 1 1 d . . . . .
H52A H 0.7473 0.5434 0.5215 0.075 Uiso 1 1 calc R U . . .
H52B H 0.7892 0.7108 0.5199 0.075 Uiso 1 1 calc R U . . .
C53 C 0.7044(5) 0.6816(11) 0.4166(5) 0.072(3) Uani 1 1 d . . . . .
H53A H 0.7094 0.7955 0.4291 0.087 Uiso 1 1 calc R U . . .
H53B H 0.6636 0.6345 0.4328 0.087 Uiso 1 1 calc R U . . .
C54 C 0.6902(5) 0.6696(10) 0.3485(5) 0.069(2) Uani 1 1 d . . . . .
H54A H 0.6489 0.7390 0.3311 0.083 Uiso 1 1 calc R U . . .
H54B H 0.7333 0.7055 0.3326 0.083 Uiso 1 1 calc R U . . .
C55 C 0.6578(5) 0.4885(12) 0.2670(4) 0.066(2) Uani 1 1 d . . . . .
H55A H 0.6986 0.5284 0.2489 0.080 Uiso 1 1 calc R U . . .
H55B H 0.6141 0.5514 0.2501 0.080 Uiso 1 1 calc R U . . .
C56 C 0.6450(4) 0.3131(12) 0.2523(4) 0.062(2) Uani 1 1 d . . . . .
H56A H 0.6091 0.2690 0.2752 0.075 Uiso 1 1 calc R U . . .
H56B H 0.6259 0.2993 0.2085 0.075 Uiso 1 1 calc R U . . .
K1 K 0.36436(7) 0.21464(19) 0.32711(7) 0.0464(4) Uani 1 1 d . . . . .
K2 K 0.78875(8) 0.29735(19) 0.38429(7) 0.0499(4) Uani 1 1 d . . . . .
N1 N 0.0376(3) 0.7889(7) 0.1739(3) 0.0422(12) Uani 1 1 d . . . . .
N2 N 0.0892(3) 0.5747(8) 0.2686(3) 0.0451(13) Uani 1 1 d . . . . .
H2 H 0.071(4) 0.661(11) 0.272(4) 0.05(2) Uiso 1 1 d . . . . .
N3 N 0.5433(3) 0.1426(7) 0.1096(3) 0.0416(12) Uani 1 1 d . . . . .
N4 N 0.4243(3) 0.3337(7) 0.0639(3) 0.0435(13) Uani 1 1 d . . . . .
H4 H 0.426(5) 0.235(12) 0.075(4) 0.07(3) Uiso 1 1 d . . . . .
N5 N 0.2640(4) 0.3465(12) 0.3948(4) 0.080(2) Uani 1 1 d . . . . .
H5A H 0.2710 0.4542 0.3986 0.121 Uiso 1 1 calc R U . . .
H5B H 0.2709 0.3007 0.4321 0.121 Uiso 1 1 calc R U . . .
H5C H 0.2181 0.3267 0.3751 0.121 Uiso 1 1 calc R U . . .
N6 N 0.4340(4) 0.1480(9) 0.2097(3) 0.0641(18) Uani 1 1 d . . . . .
H6A H 0.4018 0.2277 0.1967 0.096 Uiso 1 1 d R U . . .
H6B H 0.4112 0.0516 0.2042 0.096 Uiso 1 1 d R U . . .
H6C H 0.4706 0.1508 0.1882 0.096 Uiso 1 1 d R U . . .
N7 N 0.5315(6) -0.0043(12) 0.3261(5) 0.098(3) Uani 1 1 d . . . . .
H7A H 0.5092 0.0464 0.2918 0.148 Uiso 1 1 d R U . . .
H7B H 0.5217 0.0484 0.3591 0.148 Uiso 1 1 d R U . . .
H7C H 0.5150 -0.1068 0.3261 0.148 Uiso 1 1 d R U . . .
N8 N 0.8899(4) 0.4399(14) 0.3199(5) 0.101(3) Uani 1 1 d . . . . .
H8A H 0.8675 0.5182 0.2951 0.151 Uiso 1 1 calc R U . . .
H8B H 0.9074 0.3638 0.2973 0.151 Uiso 1 1 calc R U . . .
H8C H 0.9271 0.4833 0.3467 0.151 Uiso 1 1 calc R U . . .
N9 N 0.6663(4) 0.1920(12) 0.4337(4) 0.088(3) Uani 1 1 d . . . . .
H9D H 0.6513 0.0948 0.4178 0.131 Uiso 1 1 calc R U . . .
H9E H 0.6297 0.2643 0.4244 0.131 Uiso 1 1 calc R U . . .
H9F H 0.6790 0.1836 0.4747 0.131 Uiso 1 1 calc R U . . .
N10 N 0.8830(4) 0.6654(9) 0.2025(4) 0.0683(19) Uani 1 1 d . . . . .
H10A H 0.8554 0.7468 0.2128 0.102 Uiso 1 1 d R U . . .
H10B H 0.8740 0.6531 0.1615 0.102 Uiso 1 1 d R U . . .
H10C H 0.9307 0.6889 0.2152 0.102 Uiso 1 1 d R U . . .
N11 N 0.7914(5) 0.3377(13) 0.1559(4) 0.094(3) Uani 1 1 d . . . . .
H11A H 0.8277 0.4113 0.1630 0.141 Uiso 1 1 d R U . . .
H11B H 0.8084 0.2452 0.1423 0.141 Uiso 1 1 d R U . . .
H11C H 0.7750 0.3181 0.1909 0.141 Uiso 1 1 d R U . . .
O1 O 0.2405(3) 0.1667(7) 0.2405(2) 0.0561(13) Uani 1 1 d . . . . .
O2 O 0.3322(3) 0.4312(6) 0.2289(2) 0.0510(12) Uani 1 1 d . . . . .
O3 O 0.4354(2) 0.5128(6) 0.3322(2) 0.0459(11) Uani 1 1 d . . . . .
O4 O 0.4864(2) 0.2712(6) 0.4198(2) 0.0447(11) Uani 1 1 d . . . . .
O5 O 0.3968(3) -0.0033(6) 0.4245(2) 0.0469(11) Uani 1 1 d . . . . .
O6 O 0.2963(3) -0.0873(6) 0.3183(2) 0.0516(12) Uani 1 1 d . . . . .
O7 O 0.7129(3) 0.2303(7) 0.2689(2) 0.0539(12) Uani 1 1 d . . . . .
O8 O 0.8028(3) -0.0090(7) 0.3326(2) 0.0550(12) Uani 1 1 d . . . . .
O9 O 0.8910(3) 0.0873(6) 0.4417(2) 0.0494(11) Uani 1 1 d . . . . .
O10 O 0.8481(3) 0.3504(6) 0.5069(2) 0.0507(12) Uani 1 1 d . . . . .
O11 O 0.7696(3) 0.5970(6) 0.4397(3) 0.0574(13) Uani 1 1 d . . . . .
O12 O 0.6743(3) 0.5073(6) 0.3320(2) 0.0544(12) Uani 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
N1 C1 C2 110.1(6) . .
N1 C1 H1A 109.6 . .
C2 C1 H1A 109.6 . .
N1 C1 H1B 109.6 . .
C2 C1 H1B 109.6 . .
H1A C1 H1B 108.2 . .
N2 C2 C1 109.6(6) . .
N2 C2 H2A 109.8 . .
C1 C2 H2A 109.8 . .
N2 C2 H2B 109.8 . .
C1 C2 H2B 109.8 . .
H2A C2 H2B 108.2 . .
N1 C3 C8 126.1(6) . .
N1 C3 C4 119.3(6) . .
C8 C3 C4 114.7(6) . .
C5 C4 C3 120.7(6) . .
C5 C4 C9 121.5(7) . .
C3 C4 C9 117.9(7) . .
C4 C5 C6 122.7(7) . .
C4 C5 H5 118.7 . .
C6 C5 H5 118.7 . .
C7 C6 C5 118.6(7) . .
C7 C6 H6 120.7 . .
C5 C6 H6 120.7 . .
C6 C7 C8 121.0(7) . .
C6 C7 H7 119.5 . .
C8 C7 H7 119.5 . .
C7 C8 C3 122.4(6) . .
C7 C8 H8 118.8 . .
C3 C8 H8 118.8 . .
C4 C9 H9A 109.5 . .
C4 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C4 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N2 C10 C11 120.5(6) . .
N2 C10 C15 120.5(7) . .
C11 C10 C15 119.0(7) . .
C12 C11 C10 118.1(7) . .
C12 C11 C16 122.0(7) . .
C10 C11 C16 119.9(7) . .
C13 C12 C11 122.5(8) . .
C13 C12 H12 118.7 . .
C11 C12 H12 118.7 . .
C14 C13 C12 119.2(8) . .
C14 C13 H13 120.4 . .
C12 C13 H13 120.4 . .
C13 C14 C15 120.4(7) . .
C13 C14 H14 119.8 . .
C15 C14 H14 119.8 . .
C14 C15 C10 120.7(8) . .
C14 C15 H15 119.7 . .
C10 C15 H15 119.7 . .
C11 C16 H16A 109.5 . .
C11 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C11 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N3 C17 C18 110.1(6) . .
N3 C17 H17A 109.6 . .
C18 C17 H17A 109.6 . .
N3 C17 H17B 109.6 . .
C18 C17 H17B 109.6 . .
H17A C17 H17B 108.1 . .
N4 C18 C17 107.6(6) . .
N4 C18 H18A 110.2 . .
C17 C18 H18A 110.2 . .
N4 C18 H18B 110.2 . .
C17 C18 H18B 110.2 . .
H18A C18 H18B 108.5 . .
N3 C19 C24 125.0(7) . .
N3 C19 C20 119.6(6) . .
C24 C19 C20 115.5(6) . .
C21 C20 C19 120.9(7) . .
C21 C20 C25 121.4(7) . .
C19 C20 C25 117.7(6) . .
C22 C21 C20 122.4(8) . .
C22 C21 H21 118.8 . .
C20 C21 H21 118.8 . .
C21 C22 C23 119.0(7) . .
C21 C22 H22 120.5 . .
C23 C22 H22 120.5 . .
C24 C23 C22 120.7(8) . .
C24 C23 H23 119.6 . .
C22 C23 H23 119.6 . .
C23 C24 C19 121.4(8) . .
C23 C24 H24 119.3 . .
C19 C24 H24 119.3 . .
C20 C25 H25A 109.5 . .
C20 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C20 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
N4 C26 C31 122.1(6) . .
N4 C26 C27 118.4(6) . .
C31 C26 C27 119.5(6) . .
C28 C27 C26 117.8(6) . .
C28 C27 C32 121.8(6) . .
C26 C27 C32 120.4(6) . .
C27 C28 C29 122.8(7) . .
C27 C28 H28 118.6 . .
C29 C28 H28 118.6 . .
C30 C29 C28 119.0(7) . .
C30 C29 H29 120.5 . .
C28 C29 H29 120.5 . .
C29 C30 C31 120.2(7) . .
C29 C30 H30 119.9 . .
C31 C30 H30 119.9 . .
C30 C31 C26 120.6(7) . .
C30 C31 H31 119.7 . .
C26 C31 H31 119.7 . .
C27 C32 H32A 109.5 . .
C27 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C27 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
O1 C33 C34 109.4(6) . .
O1 C33 H33A 109.8 . .
C34 C33 H33A 109.8 . .
O1 C33 H33B 109.8 . .
C34 C33 H33B 109.8 . .
H33A C33 H33B 108.2 . .
O2 C34 C33 109.4(6) . .
O2 C34 H34A 109.8 . .
C33 C34 H34A 109.8 . .
O2 C34 H34B 109.8 . .
C33 C34 H34B 109.8 . .
H34A C34 H34B 108.2 . .
O2 C35 C36 109.1(6) . .
O2 C35 H35A 109.9 . .
C36 C35 H35A 109.9 . .
O2 C35 H35B 109.9 . .
C36 C35 H35B 109.9 . .
H35A C35 H35B 108.3 . .
O3 C36 C35 108.7(6) . .
O3 C36 H36A 110.0 . .
C35 C36 H36A 110.0 . .
O3 C36 H36B 110.0 . .
C35 C36 H36B 110.0 . .
H36A C36 H36B 108.3 . .
O3 C37 C38 109.0(6) . .
O3 C37 H37A 109.9 . .
C38 C37 H37A 109.9 . .
O3 C37 H37B 109.9 . .
C38 C37 H37B 109.9 . .
H37A C37 H37B 108.3 . .
O4 C38 C37 108.0(6) . .
O4 C38 H38A 110.1 . .
C37 C38 H38A 110.1 . .
O4 C38 H38B 110.1 . .
C37 C38 H38B 110.1 . .
H38A C38 H38B 108.4 . .
O4 C39 C40 109.4(6) . .
O4 C39 H39A 109.8 . .
C40 C39 H39A 109.8 . .
O4 C39 H39B 109.8 . .
C40 C39 H39B 109.8 . .
H39A C39 H39B 108.3 . .
O5 C40 C39 108.8(6) . .
O5 C40 H40A 109.9 . .
C39 C40 H40A 109.9 . .
O5 C40 H40B 109.9 . .
C39 C40 H40B 109.9 . .
H40A C40 H40B 108.3 . .
O5 C41 C42 108.0(6) . .
O5 C41 H41A 110.1 . .
C42 C41 H41A 110.1 . .
O5 C41 H41B 110.1 . .
C42 C41 H41B 110.1 . .
H41A C41 H41B 108.4 . .
O6 C42 C41 109.3(6) . .
O6 C42 H42A 109.8 . .
C41 C42 H42A 109.8 . .
O6 C42 H42B 109.8 . .
C41 C42 H42B 109.8 . .
H42A C42 H42B 108.3 . .
O6 C43 C44 109.2(6) . .
O6 C43 H43A 109.8 . .
C44 C43 H43A 109.8 . .
O6 C43 H43B 109.9 . .
C44 C43 H43B 109.8 . .
H43A C43 H43B 108.3 . .
O1 C44 C43 108.7(7) . .
O1 C44 H44A 110.0 . .
C43 C44 H44A 110.0 . .
O1 C44 H44B 110.0 . .
C43 C44 H44B 110.0 . .
H44A C44 H44B 108.3 . .
O7 C45 C46 109.2(6) . .
O7 C45 H45A 109.8 . .
C46 C45 H45A 109.8 . .
O7 C45 H45B 109.8 . .
C46 C45 H45B 109.8 . .
H45A C45 H45B 108.3 . .
O8 C46 C45 107.6(7) . .
O8 C46 H46A 110.2 . .
C45 C46 H46A 110.2 . .
O8 C46 H46B 110.2 . .
C45 C46 H46B 110.2 . .
H46A C46 H46B 108.5 . .
O8 C47 C48 106.5(7) . .
O8 C47 H47A 110.4 . .
C48 C47 H47A 110.4 . .
O8 C47 H47B 110.4 . .
C48 C47 H47B 110.4 . .
H47A C47 H47B 108.6 . .
O9 C48 C47 108.9(7) . .
O9 C48 H48A 109.9 . .
C47 C48 H48A 109.9 . .
O9 C48 H48B 109.9 . .
C47 C48 H48B 109.9 . .
H48A C48 H48B 108.3 . .
O9 C49 C50 109.4(6) . .
O9 C49 H49A 109.8 . .
C50 C49 H49A 109.8 . .
O9 C49 H49B 109.8 . .
C50 C49 H49B 109.8 . .
H49A C49 H49B 108.3 . .
O10 C50 C49 108.4(6) . .
O10 C50 H50A 110.0 . .
C49 C50 H50A 110.0 . .
O10 C50 H50B 110.0 . .
C49 C50 H50B 110.0 . .
H50A C50 H50B 108.4 . .
O10 C51 C52 108.1(6) . .
O10 C51 H51A 110.1 . .
C52 C51 H51A 110.1 . .
O10 C51 H51B 110.1 . .
C52 C51 H51B 110.1 . .
H51A C51 H51B 108.4 . .
O11 C52 C51 107.5(7) . .
O11 C52 H52A 110.2 . .
C51 C52 H52A 110.2 . .
O11 C52 H52B 110.2 . .
C51 C52 H52B 110.2 . .
H52A C52 H52B 108.5 . .
O11 C53 C54 108.5(8) . .
O11 C53 H53A 110.0 . .
C54 C53 H53A 110.0 . .
O11 C53 H53B 110.0 . .
C54 C53 H53B 110.0 . .
H53A C53 H53B 108.4 . .
O12 C54 C53 108.6(7) . .
O12 C54 H54A 110.0 . .
C53 C54 H54A 110.0 . .
O12 C54 H54B 110.0 . .
C53 C54 H54B 110.0 . .
H54A C54 H54B 108.4 . .
O12 C55 C56 108.8(7) . .
O12 C55 H55A 109.9 . .
C56 C55 H55A 109.9 . .
O12 C55 H55B 109.9 . .
C56 C55 H55B 109.9 . .
H55A C55 H55B 108.3 . .
O7 C56 C55 108.1(6) . .
O7 C56 H56A 110.1 . .
C55 C56 H56A 110.1 . .
O7 C56 H56B 110.1 . .
C55 C56 H56B 110.1 . .
H56A C56 H56B 108.4 . .
O1 K1 O3 119.13(17) . .
O1 K1 O6 60.63(17) . .
O3 K1 O6 177.69(16) . .
O1 K1 O5 118.98(17) . .
O3 K1 O5 120.24(15) . .
O6 K1 O5 60.63(15) . .
O1 K1 O2 60.91(17) . .
O3 K1 O2 59.99(15) . .
O6 K1 O2 119.13(16) . .
O5 K1 O2 179.56(16) . .
O1 K1 O4 176.92(16) . .
O3 K1 O4 60.65(14) . .
O6 K1 O4 119.73(15) . .
O5 K1 O4 60.55(14) . .
O2 K1 O4 119.59(15) . .
O1 K1 N5 82.9(2) . .
O3 K1 N5 89.6(2) . .
O6 K1 N5 92.6(2) . .
O5 K1 N5 84.6(2) . .
O2 K1 N5 95.8(2) . .
O4 K1 N5 94.0(2) . .
O1 K1 N6 79.32(17) . .
O3 K1 N6 85.66(18) . .
O6 K1 N6 92.05(18) . .
O5 K1 N6 117.61(17) . .
O2 K1 N6 61.96(16) . .
O4 K1 N6 103.64(17) . .
N5 K1 N6 156.4(2) . .
O9 K2 O7 120.40(17) . .
O9 K2 O10 61.42(15) . .
O7 K2 O10 171.96(17) . .
O9 K2 O8 60.49(15) . .
O7 K2 O8 60.48(16) . .
O10 K2 O8 119.50(16) . .
O9 K2 O11 119.34(16) . .
O7 K2 O11 120.05(17) . .
O10 K2 O11 59.50(16) . .
O8 K2 O11 177.01(18) . .
O9 K2 N8 91.7(2) . .
O7 K2 N8 83.5(2) . .
O10 K2 N8 104.4(2) . .
O8 K2 N8 92.7(3) . .
O11 K2 N8 90.3(3) . .
O9 K2 O12 174.89(17) . .
O7 K2 O12 61.31(17) . .
O10 K2 O12 116.16(16) . .
O8 K2 O12 120.22(17) . .
O11 K2 O12 59.64(16) . .
N8 K2 O12 93.3(2) . .
O9 K2 N9 99.5(2) . .
O7 K2 N9 89.3(2) . .
O10 K2 N9 82.6(2) . .
O8 K2 N9 91.4(3) . .
O11 K2 N9 85.7(3) . .
N8 K2 N9 168.6(3) . .
O12 K2 N9 75.5(2) . .
C3 N1 C1 115.4(6) . .
C10 N2 C2 120.5(6) . .
C10 N2 H2 109(6) . .
C2 N2 H2 110(6) . .
C19 N3 C17 114.8(6) . .
C26 N4 C18 121.8(6) . .
C26 N4 H4 117(6) . .
C18 N4 H4 109(7) . .
K1 N5 H5A 109.5 . .
K1 N5 H5B 109.5 . .
H5A N5 H5B 109.5 . .
K1 N5 H5C 109.5 . .
H5A N5 H5C 109.5 . .
H5B N5 H5C 109.5 . .
K1 N6 H6A 77.8 . .
K1 N6 H6B 90.7 . .
H6A N6 H6B 109.5 . .
K1 N6 H6C 153.6 . .
H6A N6 H6C 109.5 . .
H6B N6 H6C 109.5 . .
H7A N7 H7B 109.5 . .
H7A N7 H7C 109.5 . .
H7B N7 H7C 109.5 . .
K2 N8 H8A 109.5 . .
K2 N8 H8B 109.5 . .
H8A N8 H8B 109.5 . .
K2 N8 H8C 109.5 . .
H8A N8 H8C 109.5 . .
H8B N8 H8C 109.5 . .
K2 N9 H9D 109.5 . .
K2 N9 H9E 109.5 . .
H9D N9 H9E 109.5 . .
K2 N9 H9F 109.5 . .
H9D N9 H9F 109.5 . .
H9E N9 H9F 109.5 . .
H10A N10 H10B 109.5 . .
H10A N10 H10C 109.5 . .
H10B N10 H10C 109.5 . .
H11A N11 H11B 109.5 . .
H11A N11 H11C 109.5 . .
H11B N11 H11C 109.5 . .
C33 O1 C44 112.3(6) . .
C33 O1 K1 116.5(5) . .
C44 O1 K1 116.4(4) . .
C35 O2 C34 112.7(6) . .
C35 O2 K1 116.3(4) . .
C34 O2 K1 111.3(5) . .
C36 O3 C37 112.9(6) . .
C36 O3 K1 113.6(4) . .
C37 O3 K1 114.2(4) . .
C39 O4 C38 111.2(5) . .
C39 O4 K1 112.5(4) . .
C38 O4 K1 111.6(4) . .
C41 O5 C40 112.1(6) . .
C41 O5 K1 112.3(4) . .
C40 O5 K1 115.5(4) . .
C43 O6 C42 111.7(6) . .
C43 O6 K1 113.6(5) . .
C42 O6 K1 115.1(4) . .
C45 O7 C56 112.9(6) . .
C45 O7 K2 115.8(4) . .
C56 O7 K2 115.1(5) . .
C46 O8 C47 110.4(6) . .
C46 O8 K2 112.6(5) . .
C47 O8 K2 110.0(5) . .
C49 O9 C48 111.4(6) . .
C49 O9 K2 115.4(4) . .
C48 O9 K2 118.4(4) . .
C51 O10 C50 110.6(6) . .
C51 O10 K2 115.4(4) . .
C50 O10 K2 113.5(4) . .
C53 O11 C52 111.8(7) . .
C53 O11 K2 116.4(5) . .
C52 O11 K2 115.8(4) . .
C54 O12 C55 111.3(6) . .
C54 O12 K2 111.7(4) . .
C55 O12 K2 110.8(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.451(9) .
C1 C2 1.517(11) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 N2 1.462(10) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 N1 1.343(9) .
C3 C8 1.437(10) .
C3 C4 1.462(10) .
C4 C5 1.382(11) .
C4 C9 1.495(11) .
C5 C6 1.391(11) .
C5 H5 0.9500 .
C6 C7 1.381(11) .
C6 H6 0.9500 .
C7 C8 1.400(11) .
C7 H7 0.9500 .
C8 H8 0.9500 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 N2 1.403(9) .
C10 C11 1.406(11) .
C10 C15 1.412(10) .
C11 C12 1.397(11) .
C11 C16 1.507(10) .
C12 C13 1.382(12) .
C12 H12 0.9500 .
C13 C14 1.370(13) .
C13 H13 0.9500 .
C14 C15 1.389(12) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 N3 1.458(8) .
C17 C18 1.531(10) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 N4 1.464(9) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 N3 1.354(9) .
C19 C24 1.438(10) .
C19 C20 1.446(10) .
C20 C21 1.383(10) .
C20 C25 1.505(11) .
C21 C22 1.363(13) .
C21 H21 0.9500 .
C22 C23 1.409(14) .
C22 H22 0.9500 .
C23 C24 1.387(11) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 N4 1.390(9) .
C26 C31 1.410(9) .
C26 C27 1.423(10) .
C27 C28 1.392(10) .
C27 C32 1.521(10) .
C28 C29 1.395(11) .
C28 H28 0.9500 .
C29 C30 1.388(11) .
C29 H29 0.9500 .
C30 C31 1.399(10) .
C30 H30 0.9500 .
C31 H31 0.9500 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 O1 1.416(10) .
C33 C34 1.501(13) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 O2 1.429(9) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 O2 1.418(10) .
C35 C36 1.509(12) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 O3 1.426(9) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 O3 1.428(9) .
C37 C38 1.498(12) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 O4 1.429(8) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 O4 1.427(9) .
C39 C40 1.508(11) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 O5 1.440(9) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 O5 1.437(9) .
C41 C42 1.504(12) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 O6 1.429(10) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 O6 1.426(9) .
C43 C44 1.502(14) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 O1 1.441(11) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 O7 1.421(10) .
C45 C46 1.504(13) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 O8 1.432(10) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 O8 1.446(10) .
C47 C48 1.515(14) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 O9 1.423(10) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 O9 1.422(9) .
C49 C50 1.505(13) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 O10 1.457(9) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 O10 1.422(10) .
C51 C52 1.516(12) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 O11 1.440(11) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 O11 1.427(9) .
C53 C54 1.506(15) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 O12 1.421(10) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 O12 1.444(10) .
C55 C56 1.510(14) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 O7 1.439(9) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
K1 O1 2.777(5) .
K1 O3 2.816(5) .
K1 O6 2.816(5) .
K1 O5 2.823(5) .
K1 O2 2.829(5) .
K1 O4 2.842(5) .
K1 N5 2.851(8) .
K1 N6 3.200(7) .
K2 O9 2.743(5) .
K2 O7 2.777(5) .
K2 O10 2.810(5) .
K2 O8 2.840(6) .
K2 O11 2.845(6) .
K2 N8 2.852(9) .
K2 O12 2.855(5) .
K2 N9 2.871(9) .
N2 H2 0.80(9) .
N4 H4 0.86(10) .
N5 H5A 0.9100 .
N5 H5B 0.9100 .
N5 H5C 0.9100 .
N6 H6A 0.9100 .
N6 H6B 0.9100 .
N6 H6C 0.9100 .
N7 H7A 0.9100 .
N7 H7B 0.9100 .
N7 H7C 0.9100 .
N8 H8A 0.9100 .
N8 H8B 0.9100 .
N8 H8C 0.9100 .
N9 H9D 0.9100 .
N9 H9E 0.9100 .
N9 H9F 0.9100 .
N10 H10A 0.9100 .
N10 H10B 0.9100 .
N10 H10C 0.9100 .
N11 H11A 0.9100 .
N11 H11B 0.9100 .
N11 H11C 0.9100 .
