#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:06:59 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178885 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/14/4111452.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_4111452
loop_
_publ_author_name
'Jian-Ming Lü'
'Sergiy V. Rosokha'
'Sergey V. Lindeman'
'Ivan S. Neretin'
'Jay K. Kochi'
_publ_section_title
;
 "Separated" versus "Contact" Ion-Pair Structures in Solution from Their
 Crystalline States: Dynamic Effects on Dinitrobenzenide as a
 Mixed-Valence Anion
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1797
_journal_page_last               1809
_journal_paper_doi               10.1021/ja043998x
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C6 H4 N2 O4, C28 H40 K O10'
_chemical_formula_sum            'C34 H44 K N2 O14'
_chemical_formula_weight         743.81
_chemical_name_common            (Benzo-15-crown)2K*DNB
_chemical_name_systematic
; 
 Bis(benzo-15-crown-5)potassium dinitrobenzene
;
_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
_cell_angle_alpha                111.6820(10)
_cell_angle_beta                 91.8330(10)
_cell_angle_gamma                110.0570(10)
_cell_formula_units_Z            2
_cell_length_a                   12.1156(6)
_cell_length_b                   12.8981(7)
_cell_length_c                   12.9427(7)
_cell_measurement_reflns_used    90
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      20.14
_cell_measurement_theta_min      3.73
_cell_volume                     1736.03(16)
_computing_cell_refinement       'SAINT V6.28 (BrukerAXS, 1997-2001)'
_computing_data_collection       'SMART V5.625 (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      123(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.904
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10834
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         31.93
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.226
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Semi-empirical (SADABS procedure)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_description       needle
_exptl_crystal_F_000             786
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.016
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     636
_refine_ls_number_reflns         10806
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_restrained_S_obs      1.038
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/esd_mean        0.001
_refine_ls_shift/su_max          -0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0681P)²+0.3482P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1240
_refine_ls_wR_factor_ref         0.1105
_reflns_number_gt                8786
_reflns_number_total             10834
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja043998xsi20041001_031008.cif
_cod_data_source_block           lu-csx
_cod_original_cell_volume        1736.0(2)
_cod_database_code               4111452
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
K1 K 0.20660(2) 0.87280(2) 0.22099(2) 0.01756(7) Uani 1 d
O1 O 0.42255(9) 0.86531(9) 0.34123(8) 0.0228(2) Uani 1 d
O2 O 0.21939(9) 0.85906(9) 0.43374(8) 0.0212(2) Uani 1 d
O3 O 0.22368(9) 1.07236(8) 0.40508(8) 0.0225(2) Uani 1 d
O4 O 0.32101(9) 1.10774(8) 0.21678(8) 0.0231(2) Uani 1 d
O5 O 0.47875(9) 1.00013(9) 0.23491(8) 0.0231(2) Uani 1 d
C1 C 0.48340(11) 0.82975(12) 0.25598(11) 0.0201(2) Uani 1 d
C2 C 0.51391(12) 0.90475(12) 0.19704(11) 0.0203(2) Uani 1 d
C3 C 0.57319(13) 0.87710(14) 0.10683(12) 0.0260(3) Uani 1 d
C4 C 0.60124(14) 0.77460(15) 0.07483(14) 0.0304(3) Uani 1 d
C5 C 0.57245(13) 0.70198(14) 0.13333(13) 0.0284(3) Uani 1 d
C6 C 0.51387(13) 0.72998(13) 0.22544(12) 0.0233(3) Uani 1 d
C7 C 0.37943(13) 0.79122(12) 0.40198(11) 0.0216(3) Uani 1 d
C8 C 0.32033(13) 0.85514(14) 0.48990(11) 0.0239(3) Uani 1 d
C9 C 0.17502(14) 0.94425(13) 0.50557(12) 0.0250(3) Uani 1 d
C10 C 0.2409(2) 1.07047(13) 0.51349(11) 0.0284(3) Uani 1 d
C11 C 0.28026(14) 1.18984(12) 0.40777(12) 0.0241(3) Uani 1 d
C12 C 0.26536(14) 1.18128(12) 0.28832(12) 0.0246(3) Uani 1 d
C13 C 0.44656(14) 1.16713(13) 0.22861(13) 0.0263(3) Uani 1 d
C14 C 0.49679(14) 1.07359(13) 0.17214(13) 0.0249(3) Uani 1 d
H3 H 0.5941(17) 0.9280(17) 0.0660(16) 0.030(5) Uiso 1 d
H4 H 0.6386(20) 0.7566(20) 0.0106(19) 0.046(6) Uiso 1 d
H5 H 0.5915(18) 0.6325(18) 0.1153(17) 0.034(5) Uiso 1 d
H6 H 0.4935(17) 0.6810(17) 0.2652(16) 0.028(5) Uiso 1 d
H7A H 0.4460(16) 0.7828(16) 0.4378(15) 0.024(4) Uiso 1 d
H7B H 0.3240(16) 0.7115(16) 0.3524(15) 0.025(4) Uiso 1 d
H8A H 0.2931(17) 0.8104(16) 0.5377(16) 0.030(5) Uiso 1 d
H8B H 0.3780(17) 0.9390(16) 0.5357(16) 0.028(5) Uiso 1 d
H9A H 0.0905(17) 0.9165(16) 0.4732(15) 0.029(5) Uiso 1 d
H9B H 0.1812(17) 0.9461(17) 0.5797(17) 0.032(5) Uiso 1 d
H10A H 0.3257(18) 1.0992(17) 0.5382(16) 0.030(5) Uiso 1 d
H10B H 0.2095(18) 1.1244(18) 0.5630(18) 0.039(5) Uiso 1 d
H11A H 0.3640(17) 1.2244(16) 0.4412(15) 0.027(4) Uiso 1 d
H11B H 0.2472(18) 1.2447(17) 0.4538(16) 0.033(5) Uiso 1 d
H12A H 0.2980(17) 1.2649(17) 0.2887(15) 0.029(5) Uiso 1 d
H12B H 0.1807(16) 1.1427(15) 0.2550(15) 0.023(4) Uiso 1 d
H13A H 0.4649(17) 1.2227(17) 0.1943(16) 0.032(5) Uiso 1 d
H13B H 0.4815(17) 1.2098(16) 0.3072(16) 0.028(5) Uiso 1 d
H14A H 0.5771(18) 1.1101(17) 0.1772(16) 0.031(5) Uiso 1 d
H14B H 0.4518(16) 1.0197(16) 0.0932(16) 0.028(5) Uiso 1 d
O6 O 0.03311(9) 0.63247(8) 0.18579(8) 0.0203(2) Uani 1 d
O7 O -0.03426(9) 0.82839(8) 0.27176(8) 0.0204(2) Uani 1 d
O8 O 0.03976(9) 0.90010(9) 0.08931(8) 0.0211(2) Uani 1 d
O9 O 0.23980(9) 0.84045(8) -0.00181(7) 0.0210(2) Uani 1 d
O10 O 0.17466(9) 0.63852(9) 0.04644(8) 0.0225(2) Uani 1 d
C21 C 0.10102(11) 0.56632(11) 0.18112(10) 0.0177(2) Uani 1 d
C22 C 0.17915(12) 0.56849(11) 0.10261(10) 0.0186(2) Uani 1 d
C23 C 0.25341(12) 0.50547(12) 0.09071(11) 0.0218(3) Uani 1 d
C24 C 0.25064(13) 0.43969(12) 0.15626(12) 0.0241(3) Uani 1 d
C25 C 0.17463(13) 0.43828(12) 0.23369(12) 0.0230(3) Uani 1 d
C26 C 0.09963(12) 0.50221(12) 0.24672(11) 0.0204(2) Uani 1 d
C27 C -0.04396(12) 0.64027(12) 0.26777(11) 0.0191(2) Uani 1 d
C28 C -0.11462(12) 0.70805(12) 0.24610(12) 0.0204(2) Uani 1 d
C29 C -0.08357(13) 0.89382(12) 0.22910(12) 0.0221(3) Uani 1 d
C30 C -0.08130(12) 0.86222(13) 0.10484(12) 0.0230(3) Uani 1 d
C31 C 0.04801(13) 0.86074(13) -0.02800(11) 0.0237(3) Uani 1 d
C32 C 0.17772(13) 0.90127(12) -0.03806(11) 0.0225(3) Uani 1 d
C33 C 0.22053(14) 0.72333(12) -0.08575(11) 0.0228(3) Uani 1 d
C34 C 0.25567(13) 0.65294(12) -0.02986(11) 0.0213(3) Uani 1 d
H23 H 0.3085(17) 0.5127(16) 0.0437(15) 0.027(4) Uiso 1 d
H24 H 0.3011(18) 0.3969(17) 0.1494(16) 0.035(5) Uiso 1 d
H25 H 0.1707(17) 0.3916(16) 0.2780(15) 0.028(5) Uiso 1 d
H26 H 0.0485(17) 0.5046(16) 0.3022(15) 0.026(4) Uiso 1 d
H27A H 0.0048(15) 0.6827(15) 0.3449(14) 0.020(4) Uiso 1 d
H27B H -0.0992(16) 0.5594(16) 0.2589(15) 0.023(4) Uiso 1 d
H28A H -0.1719(16) 0.7069(16) 0.2922(15) 0.024(4) Uiso 1 d
H28B H -0.1540(15) 0.6679(15) 0.1661(14) 0.020(4) Uiso 1 d
H29A H -0.0327(16) 0.9770(16) 0.2733(15) 0.023(4) Uiso 1 d
H29B H -0.1641(16) 0.8781(15) 0.2404(14) 0.020(4) Uiso 1 d
H30A H -0.1220(16) 0.9045(15) 0.0776(14) 0.023(4) Uiso 1 d
H30B H -0.1213(17) 0.7776(17) 0.0607(16) 0.032(5) Uiso 1 d
H31A H 0.0051(16) 0.8951(16) -0.0640(15) 0.027(4) Uiso 1 d
H31B H 0.0061(17) 0.7735(17) -0.0637(16) 0.028(5) Uiso 1 d
H32A H 0.1856(16) 0.8899(16) -0.1122(16) 0.028(5) Uiso 1 d
H32B H 0.2161(16) 0.9842(16) 0.0073(15) 0.022(4) Uiso 1 d
H33A H 0.2649(17) 0.7271(16) -0.1433(15) 0.027(4) Uiso 1 d
H33B H 0.1361(17) 0.6818(16) -0.1208(15) 0.026(4) Uiso 1 d
H34A H 0.2479(16) 0.5793(16) -0.0842(15) 0.027(4) Uiso 1 d
H34B H 0.3395(15) 0.6966(14) 0.0138(14) 0.019(4) Uiso 1 d
O1A O 1.02666(11) 0.21442(10) 0.37405(12) 0.0408(3) Uani 1 d
O2A O 0.84471(11) 0.19033(10) 0.31308(9) 0.0319(2) Uani 1 d
N1A N 0.94709(12) 0.25559(11) 0.37201(10) 0.0255(2) Uani 1 d
C1A C 0.97328(12) 0.37848(12) 0.43771(11) 0.0203(2) Uani 1 d
C2A C 1.08572(12) 0.45181(13) 0.50846(11) 0.0212(2) Uani 1 d
C3A C 0.88780(12) 0.42774(12) 0.43009(11) 0.0210(2) Uani 1 d
H2A H 1.1431(17) 0.4153(16) 0.5153(15) 0.028(5) Uiso 1 d
O1B O 0.68264(10) 0.44086(11) 0.29135(9) 0.0295(2) Uani 1 d
O2B O 0.54795(12) 0.48954(12) 0.22546(9) 0.0357(3) Uani 1 d
N1B N 0.59490(10) 0.47226(10) 0.30211(9) 0.0210(2) Uani 1 d
C1B C 0.54750(11) 0.48643(11) 0.40203(10) 0.0171(2) Uani 1 d
C2B C 0.59635(12) 0.46231(11) 0.48667(11) 0.0192(2) Uani 1 d
C3B C 0.45073(12) 0.52405(12) 0.41622(11) 0.0196(2) Uani 1 d
H2B H 0.6622(17) 0.4378(16) 0.4765(15) 0.027(4) Uiso 1 d
H3B H 0.4189(16) 0.5393(16) 0.3619(15) 0.024(4) Uiso 1 d
H3A H 0.8142(17) 0.3788(16) 0.3802(15) 0.026(4) Uiso 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
O3 K1 O8 92.54(3) .
O3 K1 O9 131.50(3) .
O8 K1 O9 63.14(3) .
O3 K1 O2 62.79(3) .
O8 K1 O2 134.00(3) .
O9 K1 O2 161.15(3) .
O3 K1 O4 61.16(3) .
O8 K1 O4 73.63(3) .
O9 K1 O4 71.55(3) .
O2 K1 O4 117.38(3) .
O3 K1 O10 170.91(3) .
O8 K1 O10 91.80(3) .
O9 K1 O10 57.55(3) .
O2 K1 O10 108.68(3) .
O4 K1 O10 127.84(3) .
O3 K1 O7 73.93(3) .
O8 K1 O7 60.93(3) .
O9 K1 O7 118.70(3) .
O2 K1 O7 74.60(3) .
O4 K1 O7 112.96(3) .
O10 K1 O7 101.34(3) .
O3 K1 O6 120.76(3) .
O8 K1 O6 89.98(3) .
O9 K1 O6 101.62(3) .
O2 K1 O6 73.83(3) .
O4 K1 O6 163.61(3) .
O10 K1 O6 51.24(3) .
O7 K1 O6 56.43(3) .
O3 K1 O1 89.36(3) .
O8 K1 O1 169.12(3) .
O9 K1 O1 107.94(3) .
O2 K1 O1 55.89(3) .
O4 K1 O1 98.04(3) .
O10 K1 O1 87.89(3) .
O7 K1 O1 129.76(3) .
O6 K1 O1 98.26(3) .
O3 K1 O5 87.00(3) .
O8 K1 O5 120.85(3) .
O9 K1 O5 73.77(3) .
O2 K1 O5 97.35(3) .
O4 K1 O5 54.88(3) .
O10 K1 O5 97.62(3) .
O7 K1 O5 160.93(3) .
O6 K1 O5 138.80(3) .
O1 K1 O5 48.53(3) .
O3 K1 C9 42.80(3) .
O8 K1 C9 115.10(3) .
O9 K1 C9 174.27(3) .
O2 K1 C9 22.86(3) .
O4 K1 C9 102.77(3) .
O10 K1 C9 128.16(3) .
O7 K1 C9 62.39(3) .
O6 K1 C9 83.67(3) .
O1 K1 C9 73.13(3) .
O5 K1 C9 103.74(3) .
O3 K1 C32 114.10(3) .
O8 K1 C32 42.41(3) .
O9 K1 C32 22.84(3) .
O2 K1 C32 176.01(3) .
O4 K1 C32 61.19(3) .
O10 K1 C32 74.27(3) .
O7 K1 C32 102.33(3) .
O6 K1 C32 106.76(3) .
O1 K1 C32 127.50(3) .
O5 K1 C32 84.79(3) .
C9 K1 C32 153.25(4) .
C1 O1 C7 118.92(11) .
C1 O1 K1 103.44(7) .
C7 O1 K1 107.72(8) .
C8 O2 C9 113.35(10) .
C8 O2 K1 124.13(8) .
C9 O2 K1 106.93(8) .
C11 O3 C10 112.24(10) .
C11 O3 K1 121.04(8) .
C10 O3 K1 117.74(8) .
C13 O4 C12 114.18(10) .
C13 O4 K1 124.29(8) .
C12 O4 K1 105.15(8) .
C2 O5 C14 117.60(11) .
C2 O5 K1 101.93(7) .
C14 O5 K1 109.08(8) .
O1 C1 C6 125.97(13) .
O1 C1 C2 113.89(12) .
C6 C1 C2 120.13(13) .
O5 C2 C3 125.63(13) .
O5 C2 C1 114.65(12) .
C3 C2 C1 119.70(13) .
C2 C3 C4 119.83(14) .
C2 C3 H3 120.1(11) .
C4 C3 H3 120.1(11) .
C5 C4 C3 120.41(14) .
C5 C4 H4 122.2(13) .
C3 C4 H4 117.4(13) .
C4 C5 C6 120.18(14) .
C4 C5 H5 123.0(12) .
C6 C5 H5 116.8(12) .
C1 C6 C5 119.72(14) .
C1 C6 H6 119.5(12) .
C5 C6 H6 120.7(12) .
O1 C7 C8 106.06(11) .
O1 C7 H7A 109.9(11) .
C8 C7 H7A 110.3(11) .
O1 C7 H7B 111.4(11) .
C8 C7 H7B 111.1(11) .
H7A C7 H7B 108.1(15) .
O2 C8 C7 108.40(11) .
O2 C8 H8A 109.1(11) .
C7 C8 H8A 109.6(11) .
O2 C8 H8B 109.3(11) .
C7 C8 H8B 109.0(11) .
H8A C8 H8B 111.3(15) .
O2 C9 C10 112.67(12) .
O2 C9 K1 50.21(6) .
C10 C9 K1 81.24(8) .
O2 C9 H9A 106.8(11) .
C10 C9 H9A 109.5(11) .
K1 C9 H9A 82.4(11) .
O2 C9 H9B 110.3(12) .
C10 C9 H9B 108.4(11) .
K1 C9 H9B 160.3(12) .
H9A C9 H9B 109.1(16) .
O3 C10 C9 109.55(11) .
O3 C10 H10A 106.9(11) .
C9 C10 H10A 112.9(11) .
O3 C10 H10B 107.5(12) .
C9 C10 H10B 109.9(13) .
H10A C10 H10B 109.9(16) .
O3 C11 C12 108.40(11) .
O3 C11 H11A 111.2(11) .
C12 C11 H11A 110.5(11) .
O3 C11 H11B 111.9(12) .
C12 C11 H11B 109.7(12) .
H11A C11 H11B 105.3(16) .
O4 C12 C11 112.63(12) .
O4 C12 H12A 110.2(11) .
C11 C12 H12A 109.9(10) .
O4 C12 H12B 105.9(10) .
C11 C12 H12B 109.1(10) .
H12A C12 H12B 108.9(15) .
O4 C13 C14 108.25(11) .
O4 C13 H13A 111.5(12) .
C14 C13 H13A 108.7(12) .
O4 C13 H13B 109.4(12) .
C14 C13 H13B 110.3(11) .
H13A C13 H13B 108.7(16) .
O5 C14 C13 106.54(12) .
O5 C14 H14A 107.8(12) .
C13 C14 H14A 109.6(12) .
O5 C14 H14B 107.2(10) .
C13 C14 H14B 111.0(11) .
H14A C14 H14B 114.3(16) .
C21 O6 C27 117.85(10) .
C21 O6 K1 104.41(7) .
C27 O6 K1 111.36(7) .
C28 O7 C29 113.68(10) .
C28 O7 K1 119.73(8) .
C29 O7 K1 107.62(8) .
C30 O8 C31 111.60(10) .
C30 O8 K1 118.27(8) .
C31 O8 K1 113.99(8) .
C33 O9 C32 113.06(10) .
C33 O9 K1 120.71(8) .
C32 O9 K1 107.38(7) .
C22 O10 C34 118.53(11) .
C22 O10 K1 105.66(7) .
C34 O10 K1 110.26(7) .
O6 C21 C26 125.54(12) .
O6 C21 C22 114.39(11) .
C26 C21 C22 120.07(12) .
O6 C21 K1 53.69(6) .
C26 C21 K1 137.06(8) .
C22 C21 K1 78.37(7) .
O10 C22 C23 126.07(12) .
O10 C22 C21 114.09(11) .
C23 C22 C21 119.82(12) .
O10 C22 K1 52.51(6) .
C23 C22 K1 137.52(9) .
C21 C22 K1 78.59(7) .
C22 C23 C24 119.88(13) .
C22 C23 H23 119.1(11) .
C24 C23 H23 120.9(11) .
C25 C24 C23 120.25(13) .
C25 C24 H24 119.0(12) .
C23 C24 H24 120.7(12) .
C24 C25 C26 120.28(13) .
C24 C25 H25 120.9(11) .
C26 C25 H25 118.8(11) .
C21 C26 C25 119.70(13) .
C21 C26 H26 119.0(11) .
C25 C26 H26 121.3(11) .
O6 C27 C28 105.84(10) .
O6 C27 H27A 109.5(10) .
C28 C27 H27A 112.0(10) .
O6 C27 H27B 111.5(10) .
C28 C27 H27B 109.4(10) .
H27A C27 H27B 108.6(14) .
O7 C28 C27 108.12(11) .
O7 C28 H28A 111.2(11) .
C27 C28 H28A 108.1(11) .
O7 C28 H28B 110.4(10) .
C27 C28 H28B 109.2(10) .
H28A C28 H28B 109.8(15) .
O7 C29 C30 112.45(11) .
O7 C29 H29A 103.7(10) .
C30 C29 H29A 110.5(11) .
O7 C29 H29B 110.2(10) .
C30 C29 H29B 108.7(10) .
H29A C29 H29B 111.2(14) .
O8 C30 C29 109.01(11) .
O8 C30 H30A 109.1(10) .
C29 C30 H30A 109.6(10) .
O8 C30 H30B 109.5(12) .
C29 C30 H30B 111.8(12) .
H30A C30 H30B 107.8(15) .
O8 C31 C32 108.73(11) .
O8 C31 H31A 109.0(11) .
C32 C31 H31A 111.2(11) .
O8 C31 H31B 108.1(11) .
C32 C31 H31B 113.1(11) .
H31A C31 H31B 106.6(15) .
O9 C32 C31 113.23(11) .
O9 C32 K1 49.78(6) .
C31 C32 K1 81.58(7) .
O9 C32 H32A 108.9(12) .
C31 C32 H32A 110.4(11) .
K1 C32 H32A 158.6(11) .
O9 C32 H32B 107.3(11) .
C31 C32 H32B 109.2(11) .
K1 C32 H32B 83.7(10) .
H32A C32 H32B 107.6(15) .
O9 C33 C34 108.82(10) .
O9 C33 H33A 112.3(11) .
C34 C33 H33A 109.0(11) .
O9 C33 H33B 109.3(11) .
C34 C33 H33B 109.8(11) .
H33A C33 H33B 107.7(15) .
O10 C34 C33 105.57(11) .
O10 C34 H34A 111.0(12) .
C33 C34 H34A 109.1(11) .
O10 C34 H34B 109.1(10) .
C33 C34 H34B 112.3(9) .
H34A C34 H34B 109.6(15) .
O1A N1A O2A 121.95(12) .
O1A N1A C1A 118.99(13) .
O2A N1A C1A 119.05(13) .
N1A C1A C3A 119.57(12) .
N1A C1A C2A 119.87(13) .
C3A C1A C2A 120.55(12) .
C3A C2A C1A 119.72(13) 2_766
C3A C2A H2A 120.7(11) 2_766
C1A C2A H2A 119.5(10) .
C2A C3A C1A 119.74(12) 2_766
C2A C3A H3A 120.3(11) 2_766
C1A C3A H3A 119.9(11) .
O2B N1B O1B 121.52(12) .
O2B N1B C1B 119.55(12) .
O1B N1B C1B 118.93(11) .
C3B C1B N1B 119.52(11) .
C3B C1B C2B 120.45(12) .
N1B C1B C2B 120.02(12) .
C3B C2B C1B 119.66(12) 2_666
C3B C2B H2B 120.7(11) 2_666
C1B C2B H2B 119.7(11) .
C2B C3B C1B 119.89(12) 2_666
C2B C3B H3B 119.4(12) 2_666
C1B C3B H3B 120.7(12) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 O3 2.7234(9) .
K1 O8 2.7975(10) .
K1 O9 2.8198(10) .
K1 O2 2.8266(10) .
K1 O4 2.8901(10) .
K1 O10 2.9124(10) .
K1 O7 2.9206(10) .
K1 O6 2.9429(10) .
K1 O1 3.0496(11) .
K1 O5 3.1034(11) .
K1 C9 3.5194(14) .
K1 C32 3.5244(14) .
O1 C1 1.372(2) .
O1 C7 1.430(2) .
O2 C8 1.428(2) .
O2 C9 1.429(2) .
O3 C11 1.419(2) .
O3 C10 1.422(2) .
O4 C13 1.422(2) .
O4 C12 1.429(2) .
O5 C2 1.365(2) .
O5 C14 1.429(2) .
C1 C6 1.381(2) .
C1 C2 1.404(2) .
C2 C3 1.388(2) .
C3 C4 1.396(2) .
C3 H3 0.96(2) .
C4 C5 1.374(2) .
C4 H4 0.95(2) .
C5 C6 1.403(2) .
C5 H5 0.95(2) .
C6 H6 0.93(2) .
C7 C8 1.500(2) .
C7 H7A 0.98(2) .
C7 H7B 0.97(2) .
C8 H8A 0.99(2) .
C8 H8B 1.00(2) .
C9 C10 1.509(2) .
C9 H9A 0.98(2) .
C9 H9B 0.95(2) .
C10 H10A 0.96(2) .
C10 H10B 0.95(2) .
C11 C12 1.509(2) .
C11 H11A 0.97(2) .
C11 H11B 0.96(2) .
C12 H12A 1.01(2) .
C12 H12B 0.97(2) .
C13 C14 1.497(2) .
C13 H13A 0.94(2) .
C13 H13B 0.96(2) .
C14 H14A 0.91(2) .
C14 H14B 1.00(2) .
O6 C21 1.362(2) .
O6 C27 1.434(2) .
O7 C28 1.425(2) .
O7 C29 1.429(2) .
O8 C30 1.425(2) .
O8 C31 1.431(2) .
O9 C33 1.430(2) .
O9 C32 1.434(2) .
O10 C22 1.365(2) .
O10 C34 1.430(2) .
C21 C26 1.384(2) .
C21 C22 1.412(2) .
C22 C23 1.383(2) .
C23 C24 1.398(2) .
C23 H23 0.92(2) .
C24 C25 1.383(2) .
C24 H24 0.94(2) .
C25 C26 1.398(2) .
C25 H25 0.96(2) .
C26 H26 0.96(2) .
C27 C28 1.502(2) .
C27 H27A 0.99(2) .
C27 H27B 0.99(2) .
C28 H28A 0.93(2) .
C28 H28B 0.99(2) .
C29 C30 1.510(2) .
C29 H29A 0.96(2) .
C29 H29B 0.95(2) .
C30 H30A 0.99(2) .
C30 H30B 0.95(2) .
C31 C32 1.503(2) .
C31 H31A 0.99(2) .
C31 H31B 0.97(2) .
C32 H32A 0.93(2) .
C32 H32B 0.94(2) .
C33 C34 1.503(2) .
C33 H33A 0.94(2) .
C33 H33B 0.98(2) .
C34 H34A 0.92(2) .
C34 H34B 1.00(2) .
O1A N1A 1.254(2) .
O2A N1A 1.256(2) .
N1A C1A 1.406(2) .
C1A C3A 1.406(2) .
C1A C2A 1.409(2) .
C2A C3A 1.370(2) 2_766
C2A H2A 0.98(2) .
C3A C2A 1.370(2) 2_766
C3A H3A 0.94(2) .
O1B N1B 1.256(2) .
O2B N1B 1.254(2) .
N1B C1B 1.407(2) .
C1B C3B 1.408(2) .
C1B C2B 1.408(2) .
C2B C3B 1.374(2) 2_666
C2B H2B 0.95(2) .
C3B C2B 1.374(2) 2_666
C3B H3B 0.91(2) .
