#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/12/4111287.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_4111287
loop_
_publ_author_name
'Jian-Ming Lü'
'Sergiy V. Rosokha'
'Ivan S. Neretin'
'Jay K. Kochi'
_publ_section_title
;
 Quinones as Electron Acceptors. X-Ray Structures, Spectral (EPR, UV-vis)
 Characteristics and Electron-Transfer Reactivities of Their Reduced Anion
 Radicals as Separated vs Contact Ion Pairs
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16708
_journal_page_last               16719
_journal_paper_doi               10.1021/ja066471o
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C18 H36 K N2 O6, C10 H12 O2, 0.7(C4 H8 O)'
_chemical_formula_sum            'C30.8 H53.6 K N2 O8.7'
_chemical_formula_weight         630.26
_chemical_name_common            'K(Crypt) duroquinone*x THF'
_chemical_name_systematic
; 
2,2,2-Cryptand potassium 2,3,5,6-tetramethylbenzoquinonide,
tetrahydrofuran solvate
;
_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                93.62(7)
_cell_angle_beta                 100.27(9)
_cell_angle_gamma                103.00(7)
_cell_formula_units_Z            2
_cell_length_a                   11.631(8)
_cell_length_b                   11.923(7)
_cell_length_c                   13.901(11)
_cell_measurement_reflns_used    80
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20.13
_cell_measurement_theta_min      3.67
_cell_volume                     1837(2)
_computing_cell_refinement       'SAINT V6.28 (BrukerAXS, 1997-2001)'
_computing_data_collection       'SMART V5.630 (BrukerAXS, 1997-2001)'
_computing_data_reduction        'SAINT & SADABS V2.06 (Sheldrick, 2000)'
_computing_molecular_graphics    'XP V5.06 (BrukerAXS, 1997-99)'
_computing_publication_material  'SHELXL-93, XCIF V5.05 (BrukerAXS, 1997-99)'
_computing_structure_refinement  'SHELXTL v. 6.12 (Sheldrick, 2001)'
_computing_structure_solution    'SHELXTL v. 6.12 (Sheldrick, 2001)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'Siemens SMART'
_diffrn_measurement_method
;
ω-scan, frame range 0.3 deg, hemisphere
;
_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  0.1258
_diffrn_reflns_av_sigmaI/netI    0.1617
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26240
_diffrn_reflns_theta_full        29.04
_diffrn_reflns_theta_max         29.04
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_description       needle
_exptl_crystal_F_000             682
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.865
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         9698
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      0.884
_refine_ls_R_factor_all          0.1355
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0630P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1559
_refine_ls_wR_factor_ref         0.1751
_reflns_number_gt                4197
_reflns_number_total             9698
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja066471osi20060907_103953.cif
_cod_data_source_block           lu11
_cod_original_cell_volume        1838(2)
_cod_original_formula_sum        'C30.80 H53.60 K N2 O8.70'
_cod_database_code               4111287
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
O1 O 0.18216(18) 0.4671(2) 0.13623(16) 0.0575(7) Uani 1 1 d . . .
C1 C 0.0962(3) 0.4831(3) 0.0731(2) 0.0430(8) Uani 1 1 d . . .
C2 C 0.0989(3) 0.5952(3) 0.0397(2) 0.0395(8) Uani 1 1 d . . .
C3 C 0.0075(3) 0.6125(3) -0.0309(2) 0.0426(8) Uani 1 1 d . . .
C4 C 0.2054(3) 0.6915(3) 0.0869(2) 0.0553(9) Uani 1 1 d . . .
H4A H 0.1978 0.7634 0.0587 0.083 Uiso 1 1 calc R . .
H4B H 0.2795 0.6719 0.0749 0.083 Uiso 1 1 calc R . .
H4C H 0.2084 0.7019 0.1579 0.083 Uiso 1 1 calc R . .
C5 C 0.0067(3) 0.7288(3) -0.0662(3) 0.0582(10) Uani 1 1 d . . .
H5A H 0.0803 0.7853 -0.0330 0.087 Uiso 0.20(4) 1 calc PR . .
H5B H -0.0636 0.7535 -0.0513 0.087 Uiso 0.20(4) 1 calc PR . .
H5C H 0.0029 0.7235 -0.1374 0.087 Uiso 0.20(4) 1 calc PR . .
H5D H -0.0673 0.7229 -0.1148 0.087 Uiso 0.80(4) 1 calc PR . .
H5E H 0.0766 0.7547 -0.0965 0.087 Uiso 0.80(4) 1 calc PR . .
H5F H 0.0101 0.7848 -0.0104 0.087 Uiso 0.80(4) 1 calc PR . .
O11 O 0.25741(18) -0.05173(19) 0.47940(18) 0.0543(6) Uani 1 1 d . . .
C11 C 0.3720(3) -0.0276(2) 0.4891(3) 0.0419(8) Uani 1 1 d . . .
C12 C 0.4498(3) 0.0142(2) 0.5845(2) 0.0415(8) Uani 1 1 d . . .
C13 C 0.5736(3) 0.0404(2) 0.5950(2) 0.0422(8) Uani 1 1 d . . .
C14 C 0.3882(3) 0.0276(3) 0.6699(3) 0.0612(10) Uani 1 1 d . . .
H14A H 0.4408 0.0877 0.7200 0.092 Uiso 0.35(4) 1 calc PR . .
H14B H 0.3711 -0.0460 0.6985 0.092 Uiso 0.35(4) 1 calc PR . .
H14C H 0.3126 0.0497 0.6468 0.092 Uiso 0.35(4) 1 calc PR . .
H14D H 0.3089 -0.0268 0.6569 0.092 Uiso 0.65(4) 1 calc PR . .
H14E H 0.3786 0.1070 0.6784 0.092 Uiso 0.65(4) 1 calc PR . .
H14F H 0.4371 0.0112 0.7300 0.092 Uiso 0.65(4) 1 calc PR . .
C15 C 0.6575(3) 0.0826(3) 0.6923(3) 0.0605(10) Uani 1 1 d . . .
H15A H 0.6106 0.0880 0.7436 0.091 Uiso 1 1 calc R . .
H15B H 0.7086 0.1591 0.6886 0.091 Uiso 1 1 calc R . .
H15C H 0.7082 0.0282 0.7081 0.091 Uiso 1 1 calc R . .
K1 K 0.25405(5) 0.40922(5) 0.61681(5) 0.03169(18) Uani 1 1 d . . .
N1 N 0.3220(2) 0.5331(2) 0.82009(18) 0.0417(6) Uani 1 1 d . . .
N2 N 0.18543(19) 0.28882(19) 0.41257(17) 0.0304(5) Uani 1 1 d . . .
O111 O 0.21044(17) 0.63542(16) 0.65114(15) 0.0381(5) Uani 1 1 d . . .
O112 O 0.19549(16) 0.53322(16) 0.45766(14) 0.0338(5) Uani 1 1 d . . .
O121 O 0.49593(17) 0.45796(18) 0.71671(15) 0.0424(5) Uani 1 1 d . . .
O122 O 0.41417(16) 0.30175(17) 0.54283(15) 0.0388(5) Uani 1 1 d . . .
O131 O 0.15170(17) 0.30472(18) 0.76868(14) 0.0401(5) Uani 1 1 d . . .
O132 O 0.05478(17) 0.22037(16) 0.57015(14) 0.0364(5) Uani 1 1 d . . .
C111 C 0.2627(3) 0.6293(3) 0.8250(2) 0.0518(9) Uani 1 1 d . . .
H11A H 0.2993 0.6792 0.8876 0.062 Uiso 1 1 calc R . .
H11B H 0.1766 0.5973 0.8259 0.062 Uiso 1 1 calc R . .
C112 C 0.2714(3) 0.7027(3) 0.7409(2) 0.0512(9) Uani 1 1 d . . .
H11C H 0.2351 0.7690 0.7513 0.061 Uiso 1 1 calc R . .
H11D H 0.3570 0.7338 0.7381 0.061 Uiso 1 1 calc R . .
C113 C 0.2265(3) 0.7011(3) 0.5700(2) 0.0401(8) Uani 1 1 d . . .
H11E H 0.3127 0.7206 0.5657 0.048 Uiso 1 1 calc R . .
H11F H 0.2016 0.7744 0.5803 0.048 Uiso 1 1 calc R . .
C114 C 0.1535(3) 0.6336(3) 0.4766(2) 0.0394(7) Uani 1 1 d . . .
H11G H 0.0678 0.6109 0.4820 0.047 Uiso 1 1 calc R . .
H11H H 0.1599 0.6820 0.4216 0.047 Uiso 1 1 calc R . .
C115 C 0.1372(3) 0.4737(3) 0.3640(2) 0.0369(7) Uani 1 1 d . . .
H11I H 0.1448 0.5277 0.3130 0.044 Uiso 1 1 calc R . .
H11J H 0.0505 0.4430 0.3632 0.044 Uiso 1 1 calc R . .
C116 C 0.1936(3) 0.3761(3) 0.3424(2) 0.0376(7) Uani 1 1 d . . .
H11K H 0.1544 0.3373 0.2757 0.045 Uiso 1 1 calc R . .
H11L H 0.2796 0.4086 0.3417 0.045 Uiso 1 1 calc R . .
C121 C 0.4537(3) 0.5770(3) 0.8441(3) 0.0581(10) Uani 1 1 d . . .
H12A H 0.4782 0.6043 0.9152 0.070 Uiso 1 1 calc R . .
H12B H 0.4760 0.6446 0.8076 0.070 Uiso 1 1 calc R . .
C122 C 0.5230(3) 0.4902(3) 0.8209(2) 0.0574(10) Uani 1 1 d . . .
H12C H 0.6104 0.5242 0.8432 0.069 Uiso 1 1 calc R . .
H12D H 0.5005 0.4210 0.8555 0.069 Uiso 1 1 calc R . .
C123 C 0.5541(3) 0.3692(3) 0.6932(2) 0.0457(8) Uani 1 1 d . . .
H12E H 0.5191 0.2976 0.7207 0.055 Uiso 1 1 calc R . .
H12F H 0.6409 0.3938 0.7230 0.055 Uiso 1 1 calc R . .
C124 C 0.5385(2) 0.3460(3) 0.5858(2) 0.0439(8) Uani 1 1 d . . .
H12G H 0.5702 0.4184 0.5581 0.053 Uiso 1 1 calc R . .
H12H H 0.5845 0.2891 0.5702 0.053 Uiso 1 1 calc R . .
C125 C 0.3987(3) 0.2719(3) 0.4401(2) 0.0408(8) Uani 1 1 d . . .
H12I H 0.4493 0.2183 0.4273 0.049 Uiso 1 1 calc R . .
H12J H 0.4237 0.3424 0.4075 0.049 Uiso 1 1 calc R . .
C126 C 0.2678(3) 0.2148(3) 0.3994(2) 0.0388(7) Uani 1 1 d . . .
H12K H 0.2579 0.1910 0.3282 0.047 Uiso 1 1 calc R . .
H12L H 0.2449 0.1439 0.4319 0.047 Uiso 1 1 calc R . .
C131 C 0.2842(3) 0.4504(3) 0.8893(2) 0.0491(9) Uani 1 1 d . . .
H13A H 0.2901 0.4940 0.9537 0.059 Uiso 1 1 calc R . .
H13B H 0.3408 0.3993 0.8988 0.059 Uiso 1 1 calc R . .
C132 C 0.1585(3) 0.3764(3) 0.8565(2) 0.0487(9) Uani 1 1 d . . .
H13C H 0.1367 0.3276 0.9086 0.058 Uiso 1 1 calc R . .
H13D H 0.1010 0.4262 0.8443 0.058 Uiso 1 1 calc R . .
C133 C 0.0344(3) 0.2316(3) 0.7373(2) 0.0463(8) Uani 1 1 d . . .
H13E H -0.0247 0.2793 0.7220 0.056 Uiso 1 1 calc R . .
H13F H 0.0126 0.1850 0.7907 0.056 Uiso 1 1 calc R . .
C134 C 0.0304(3) 0.1536(3) 0.6485(2) 0.0443(8) Uani 1 1 d . . .
H13G H 0.0910 0.1073 0.6632 0.053 Uiso 1 1 calc R . .
H13H H -0.0501 0.0996 0.6292 0.053 Uiso 1 1 calc R . .
C135 C 0.0369(3) 0.1470(3) 0.4805(2) 0.0394(7) Uani 1 1 d . . .
H13I H -0.0471 0.0997 0.4643 0.047 Uiso 1 1 calc R . .
H13J H 0.0914 0.0939 0.4887 0.047 Uiso 1 1 calc R . .
C136 C 0.0618(2) 0.2193(3) 0.3982(2) 0.0367(7) Uani 1 1 d . . .
H13K H 0.0439 0.1674 0.3362 0.044 Uiso 1 1 calc R . .
H13L H 0.0064 0.2717 0.3908 0.044 Uiso 1 1 calc R . .
C32 C 0.7815(12) 0.9364(12) 1.0000(9) 0.223(6) Uiso 0.70 1 d PD . .
H32A H 0.8101 0.8686 1.0144 0.267 Uiso 0.70 1 d PR A .
H32B H 0.8462 0.9991 0.9925 0.267 Uiso 0.70 1 d PR . .
C33 C 0.7183(11) 0.9685(12) 1.0708(10) 0.219(6) Uiso 0.70 1 d PD A .
H33A H 0.7130 1.0472 1.0652 0.263 Uiso 0.70 1 d PR . .
H33B H 0.7571 0.9640 1.1370 0.263 Uiso 0.70 1 d PR . .
C31 C 0.6706(15) 0.900(3) 0.9326(15) 0.233(12) Uiso 0.414(8) 1 d PD A 1
H31A H 0.6827 0.8441 0.8851 0.280 Uiso 0.414(8) 1 d PR A 1
H31B H 0.6748 0.9707 0.9022 0.280 Uiso 0.414(8) 1 d PR A 1
C34 C 0.5947(15) 0.8881(15) 1.0499(12) 0.134(6) Uiso 0.414(8) 1 d PD A 1
H34A H 0.5380 0.9244 1.0740 0.161 Uiso 0.414(8) 1 d PR A 1
H34B H 0.5927 0.8153 1.0761 0.161 Uiso 0.414(8) 1 d PR A 1
O31 O 0.5611(12) 0.8735(11) 0.9529(10) 0.174(6) Uiso 0.414(8) 1 d PD A 1
C34A C 0.6778(17) 0.8678(12) 1.0908(11) 0.084(6) Uiso 0.286(8) 1 d PD A 2
H34C H 0.6233 0.8629 1.1356 0.101 Uiso 0.286(8) 1 d PR A 2
H34D H 0.7466 0.8422 1.1216 0.101 Uiso 0.286(8) 1 d PR A 2
C31A C 0.6984(12) 0.8428(12) 0.9363(9) 0.057(4) Uiso 0.286(8) 1 d PD A 2
H31C H 0.7302 0.7832 0.9091 0.068 Uiso 0.286(8) 1 d PR A 2
H31D H 0.6510 0.8737 0.8855 0.068 Uiso 0.286(8) 1 d PR A 2
O31A O 0.6428(13) 0.8080(12) 1.0078(10) 0.120(6) Uiso 0.286(8) 1 d PD A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 C1 C2 120.8(3) . .
O1 C1 C3 120.8(3) . 2_565
C2 C1 C3 118.3(3) . 2_565
C3 C2 C1 121.2(3) . .
C3 C2 C4 122.3(3) . .
C1 C2 C4 116.5(3) . .
C2 C3 C1 120.5(3) . 2_565
C2 C3 C5 122.5(3) . .
C1 C3 C5 117.0(3) 2_565 .
C2 C4 H4A 109.5 . .
C2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C3 C5 H5A 109.5 . .
C3 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C3 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C3 C5 H5D 109.5 . .
H5A C5 H5D 141.1 . .
H5B C5 H5D 56.3 . .
H5C C5 H5D 56.3 . .
C3 C5 H5E 109.5 . .
H5A C5 H5E 56.3 . .
H5B C5 H5E 141.1 . .
H5C C5 H5E 56.3 . .
H5D C5 H5E 109.5 . .
C3 C5 H5F 109.5 . .
H5A C5 H5F 56.3 . .
H5B C5 H5F 56.3 . .
H5C C5 H5F 141.1 . .
H5D C5 H5F 109.5 . .
H5E C5 H5F 109.5 . .
O11 C11 C13 120.3(3) . 2_656
O11 C11 C12 121.0(3) . .
C13 C11 C12 118.7(3) 2_656 .
C13 C12 C11 121.0(3) . .
C13 C12 C14 122.5(3) . .
C11 C12 C14 116.5(3) . .
C12 C13 C11 120.3(3) . 2_656
C12 C13 C15 122.8(3) . .
C11 C13 C15 116.9(3) 2_656 .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C12 C14 H14D 109.5 . .
H14A C14 H14D 141.1 . .
H14B C14 H14D 56.3 . .
H14C C14 H14D 56.3 . .
C12 C14 H14E 109.5 . .
H14A C14 H14E 56.3 . .
H14B C14 H14E 141.1 . .
H14C C14 H14E 56.3 . .
H14D C14 H14E 109.5 . .
C12 C14 H14F 109.5 . .
H14A C14 H14F 56.3 . .
H14B C14 H14F 56.3 . .
H14C C14 H14F 141.1 . .
H14D C14 H14F 109.5 . .
H14E C14 H14F 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
O122 K1 O132 96.62(8) . .
O122 K1 O112 98.66(9) . .
O132 K1 O112 98.34(10) . .
O122 K1 O121 60.74(8) . .
O132 K1 O121 138.34(8) . .
O112 K1 O121 118.26(9) . .
O122 K1 O131 115.93(8) . .
O132 K1 O131 60.16(9) . .
O112 K1 O131 140.07(7) . .
O121 K1 O131 96.70(9) . .
O122 K1 O111 140.66(7) . .
O132 K1 O111 117.72(8) . .
O112 K1 O111 59.94(8) . .
O121 K1 O111 98.53(10) . .
O131 K1 O111 98.47(8) . .
O122 K1 N2 60.33(9) . .
O132 K1 N2 60.99(10) . .
O112 K1 N2 60.30(8) . .
O121 K1 N2 119.58(10) . .
O131 K1 N2 119.82(9) . .
O111 K1 N2 118.95(9) . .
O122 K1 N1 120.16(9) . .
O132 K1 N1 119.40(10) . .
O112 K1 N1 118.83(9) . .
O121 K1 N1 60.73(10) . .
O131 K1 N1 60.75(9) . .
O111 K1 N1 60.20(9) . .
N2 K1 N1 179.13(7) . .
C111 N1 C131 110.1(3) . .
C111 N1 C121 110.3(3) . .
C131 N1 C121 109.5(3) . .
C111 N1 K1 109.89(19) . .
C131 N1 K1 108.66(19) . .
C121 N1 K1 108.3(2) . .
C136 N2 C126 110.5(2) . .
C136 N2 C116 110.0(2) . .
C126 N2 C116 109.6(2) . .
C136 N2 K1 108.27(19) . .
C126 N2 K1 109.45(18) . .
C116 N2 K1 108.96(17) . .
C112 O111 C113 110.5(2) . .
C112 O111 K1 117.41(18) . .
C113 O111 K1 111.45(17) . .
C114 O112 C115 111.3(2) . .
C114 O112 K1 117.65(17) . .
C115 O112 K1 120.28(16) . .
C123 O121 C122 110.0(2) . .
C123 O121 K1 112.12(17) . .
C122 O121 K1 118.75(19) . .
C125 O122 C124 110.7(2) . .
C125 O122 K1 120.21(17) . .
C124 O122 K1 116.07(17) . .
C133 O131 C132 110.7(2) . .
C133 O131 K1 114.68(18) . .
C132 O131 K1 117.84(18) . .
C134 O132 C135 110.7(2) . .
C134 O132 K1 115.75(18) . .
C135 O132 K1 119.16(17) . .
N1 C111 C112 113.9(3) . .
N1 C111 H11A 108.8 . .
C112 C111 H11A 108.8 . .
N1 C111 H11B 108.8 . .
C112 C111 H11B 108.8 . .
H11A C111 H11B 107.7 . .
O111 C112 C111 109.9(3) . .
O111 C112 H11C 109.7 . .
C111 C112 H11C 109.7 . .
O111 C112 H11D 109.7 . .
C111 C112 H11D 109.7 . .
H11C C112 H11D 108.2 . .
O111 C113 C114 110.2(2) . .
O111 C113 H11E 109.6 . .
C114 C113 H11E 109.6 . .
O111 C113 H11F 109.6 . .
C114 C113 H11F 109.6 . .
H11E C113 H11F 108.1 . .
O112 C114 C113 109.7(2) . .
O112 C114 H11G 109.7 . .
C113 C114 H11G 109.7 . .
O112 C114 H11H 109.7 . .
C113 C114 H11H 109.7 . .
H11G C114 H11H 108.2 . .
O112 C115 C116 109.4(2) . .
O112 C115 H11I 109.8 . .
C116 C115 H11I 109.8 . .
O112 C115 H11J 109.8 . .
C116 C115 H11J 109.8 . .
H11I C115 H11J 108.2 . .
N2 C116 C115 114.6(2) . .
N2 C116 H11K 108.6 . .
C115 C116 H11K 108.6 . .
N2 C116 H11L 108.6 . .
C115 C116 H11L 108.6 . .
H11K C116 H11L 107.6 . .
N1 C121 C122 114.6(3) . .
N1 C121 H12A 108.6 . .
C122 C121 H12A 108.6 . .
N1 C121 H12B 108.6 . .
C122 C121 H12B 108.6 . .
H12A C121 H12B 107.6 . .
O121 C122 C121 108.9(3) . .
O121 C122 H12C 109.9 . .
C121 C122 H12C 109.9 . .
O121 C122 H12D 109.9 . .
C121 C122 H12D 109.9 . .
H12C C122 H12D 108.3 . .
O121 C123 C124 110.0(3) . .
O121 C123 H12E 109.7 . .
C124 C123 H12E 109.7 . .
O121 C123 H12F 109.7 . .
C124 C123 H12F 109.7 . .
H12E C123 H12F 108.2 . .
O122 C124 C123 110.2(3) . .
O122 C124 H12G 109.6 . .
C123 C124 H12G 109.6 . .
O122 C124 H12H 109.6 . .
C123 C124 H12H 109.6 . .
H12G C124 H12H 108.1 . .
O122 C125 C126 108.9(2) . .
O122 C125 H12I 109.9 . .
C126 C125 H12I 109.9 . .
O122 C125 H12J 109.9 . .
C126 C125 H12J 109.9 . .
H12I C125 H12J 108.3 . .
N2 C126 C125 114.0(2) . .
N2 C126 H12K 108.8 . .
C125 C126 H12K 108.8 . .
N2 C126 H12L 108.8 . .
C125 C126 H12L 108.8 . .
H12K C126 H12L 107.6 . .
N1 C131 C132 114.1(3) . .
N1 C131 H13A 108.7 . .
C132 C131 H13A 108.7 . .
N1 C131 H13B 108.7 . .
C132 C131 H13B 108.7 . .
H13A C131 H13B 107.6 . .
O131 C132 C131 109.4(3) . .
O131 C132 H13C 109.8 . .
C131 C132 H13C 109.8 . .
O131 C132 H13D 109.8 . .
C131 C132 H13D 109.8 . .
H13C C132 H13D 108.2 . .
O131 C133 C134 110.0(3) . .
O131 C133 H13E 109.7 . .
C134 C133 H13E 109.7 . .
O131 C133 H13F 109.7 . .
C134 C133 H13F 109.7 . .
H13E C133 H13F 108.2 . .
O132 C134 C133 109.6(3) . .
O132 C134 H13G 109.7 . .
C133 C134 H13G 109.7 . .
O132 C134 H13H 109.7 . .
C133 C134 H13H 109.7 . .
H13G C134 H13H 108.2 . .
O132 C135 C136 110.0(2) . .
O132 C135 H13I 109.7 . .
C136 C135 H13I 109.7 . .
O132 C135 H13J 109.7 . .
C136 C135 H13J 109.7 . .
H13I C135 H13J 108.2 . .
N2 C136 C135 114.2(2) . .
N2 C136 H13K 108.7 . .
C135 C136 H13K 108.7 . .
N2 C136 H13L 108.7 . .
C135 C136 H13L 108.7 . .
H13K C136 H13L 107.6 . .
C33 C32 C31 88.5(14) . .
C33 C32 C31A 105.6(12) . .
C33 C32 H32A 111.9 . .
C31 C32 H32A 107.7 . .
C31A C32 H32A 74.5 . .
C33 C32 H32B 111.7 . .
C31 C32 H32B 124.2 . .
C31A C32 H32B 135.7 . .
H32A C32 H32B 110.9 . .
C34A C33 C32 96.1(14) . .
C32 C33 C34 107.8(12) . .
C34A C33 H33A 151.7 . .
C32 C33 H33A 108.6 . .
C34 C33 H33A 110.6 . .
C32 C33 H33B 112.9 . .
C34 C33 H33B 109.0 . .
H33A C33 H33B 107.9 . .
O31 C31 C32 127.5(19) . .
O31 C31 H31A 112.7 . .
C32 C31 H31A 105.4 . .
O31 C31 H31B 104.9 . .
C32 C31 H31B 97.1 . .
C33 C31 H31B 98.2 . .
H31A C31 H31B 106.5 . .
O31 C34 C33 105.3(13) . .
O31 C34 H34A 106.0 . .
C33 C34 H34A 110.8 . .
O31 C34 H34B 111.1 . .
C33 C34 H34B 113.4 . .
H34A C34 H34B 109.8 . .
C34 O31 C31 97.1(15) . .
C33 C34A O31A 104.2(14) . .
C33 C34A H34C 114.3 . .
O31A C34A H34C 118.9 . .
C33 C34A H34D 105.7 . .
O31A C34A H34D 104.7 . .
H34C C34A H34D 107.8 . .
O31A C31A C32 92.2(11) . .
O31A C31A H31C 111.5 . .
C32 C31A H31C 117.5 . .
O31A C31A H31D 114.4 . .
C32 C31A H31D 109.2 . .
H31C C31A H31D 111.0 . .
C34A O31A C31A 117.7(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.265(4) .
C1 C2 1.438(5) .
C1 C3 1.464(5) 2_565
C2 C3 1.373(4) .
C2 C4 1.503(5) .
C3 C1 1.464(5) 2_565
C3 C5 1.501(5) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C5 H5D 0.9800 .
C5 H5E 0.9800 .
C5 H5F 0.9800 .
O11 C11 1.279(4) .
C11 C13 1.441(5) 2_656
C11 C12 1.452(5) .
C12 C13 1.382(4) .
C12 C14 1.511(5) .
C13 C11 1.441(5) 2_656
C13 C15 1.502(5) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C14 H14D 0.9800 .
C14 H14E 0.9800 .
C14 H14F 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
K1 O122 2.785(3) .
K1 O132 2.792(3) .
K1 O112 2.806(3) .
K1 O121 2.820(3) .
K1 O131 2.826(3) .
K1 O111 2.881(3) .
K1 N2 2.987(4) .
K1 N1 2.990(4) .
N1 C111 1.470(4) .
N1 C131 1.471(4) .
N1 C121 1.472(4) .
N2 C136 1.461(4) .
N2 C126 1.467(4) .
N2 C116 1.470(4) .
O111 C112 1.416(4) .
O111 C113 1.428(4) .
O112 C114 1.417(3) .
O112 C115 1.418(4) .
O121 C123 1.428(4) .
O121 C122 1.434(4) .
O122 C125 1.419(4) .
O122 C124 1.427(4) .
O131 C133 1.420(4) .
O131 C132 1.425(4) .
O132 C134 1.421(4) .
O132 C135 1.431(4) .
C111 C112 1.509(5) .
C111 H11A 0.9900 .
C111 H11B 0.9900 .
C112 H11C 0.9900 .
C112 H11D 0.9900 .
C113 C114 1.491(4) .
C113 H11E 0.9900 .
C113 H11F 0.9900 .
C114 H11G 0.9900 .
C114 H11H 0.9900 .
C115 C116 1.499(4) .
C115 H11I 0.9900 .
C115 H11J 0.9900 .
C116 H11K 0.9900 .
C116 H11L 0.9900 .
C121 C122 1.501(5) .
C121 H12A 0.9900 .
C121 H12B 0.9900 .
C122 H12C 0.9900 .
C122 H12D 0.9900 .
C123 C124 1.472(5) .
C123 H12E 0.9900 .
C123 H12F 0.9900 .
C124 H12G 0.9900 .
C124 H12H 0.9900 .
C125 C126 1.510(4) .
C125 H12I 0.9900 .
C125 H12J 0.9900 .
C126 H12K 0.9900 .
C126 H12L 0.9900 .
C131 C132 1.502(5) .
C131 H13A 0.9900 .
C131 H13B 0.9900 .
C132 H13C 0.9900 .
C132 H13D 0.9900 .
C133 C134 1.485(5) .
C133 H13E 0.9900 .
C133 H13F 0.9900 .
C134 H13G 0.9900 .
C134 H13H 0.9900 .
C135 C136 1.505(4) .
C135 H13I 0.9900 .
C135 H13J 0.9900 .
C136 H13K 0.9900 .
C136 H13L 0.9900 .
C32 C33 1.411(12) .
C32 C31 1.412(15) .
C32 C31A 1.431(13) .
C32 H32A 0.9600 .
C32 H32B 0.9601 .
C33 C34A 1.256(13) .
C33 C34 1.505(13) .
C33 H33A 0.9601 .
C33 H33B 0.9601 .
C31 O31 1.327(15) .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C34 O31 1.325(13) .
C34 H34A 0.9601 .
C34 H34B 0.9600 .
C34A O31A 1.265(13) .
C34A H34C 0.9600 .
C34A H34D 0.9600 .
C31A O31A 1.318(12) .
C31A H31C 0.9599 .
C31A H31D 0.9601 .
