#------------------------------------------------------------------------------
#$Date: 2016-10-07 10:37:42 +0300 (Fri, 07 Oct 2016) $
#$Revision: 187017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/25/7112562.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_7112562
loop_
_publ_author_name
'Unkelbach, Christian'
'Rosenbaum, Hannah S.'
'Strohmann, Carsten'
_publ_section_title
;
 Direct benzylic metalation of a phenethylamine derivative: potassium as
 the key to both generation and stabilization of a labile anion.
;
_journal_issue                   86
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10612
_journal_page_last               10614
_journal_paper_doi               10.1039/c2cc35888c
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C16 H26 K N O1.5'
_chemical_formula_weight         295.48
_chemical_name_systematic
;
?
;
_space_group_IT_number           152
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            12
_cell_length_a                   9.3923(3)
_cell_length_b                   9.3923(3)
_cell_length_c                   67.355(3)
_cell_measurement_temperature    293(2)
_cell_volume                     5145.7(3)
_computing_cell_refinement       'CrysAlis Red (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis Red (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'Ortep-3 V1.073 (Farrugia, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-90 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0828
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       80
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_number            11013
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    0.307
_exptl_absorpt_correction_T_max  0.883
_exptl_absorpt_correction_T_min  0.883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis Red (Oxford Diffraction 2006)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(16)
_refine_ls_extinction_coef       0.011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         6035
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1609
_refine_ls_R_factor_gt           0.1111
_refine_ls_shift/su_max          0.363
_refine_ls_shift/su_mean         0.037
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2300P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3274
_refine_ls_wR_factor_ref         0.3522
_reflns_number_gt                3234
_reflns_number_total             6035
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc35888c.txt
_cod_data_source_block           strohmann9
_cod_original_sg_symbol_H-M      'P 3 (1) 2 1'
_cod_database_code               7112562
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'
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
C1 C -0.369(3) -0.368(3) 0.0166(3) 0.268(18) Uani 1 1 d .
H30A H -0.3097 -0.4074 0.0245 0.322 Uiso 1 1 calc R
H30B H -0.3998 -0.3032 0.0250 0.322 Uiso 1 1 calc R
C2 C -0.479(4) -0.471(3) 0.0092(4) 0.36(3) Uani 1 1 d .
H31A H -0.5749 -0.4618 0.0124 0.437 Uiso 1 1 calc R
H31B H -0.4969 -0.5740 0.0148 0.437 Uiso 1 1 calc R
C3 C -0.2199(15) 0.1551(19) 0.01215(18) 0.123(5) Uani 1 1 d .
H18A H -0.2846 0.1955 0.0184 0.184 Uiso 1 1 calc R
H18B H -0.2658 0.0405 0.0151 0.184 Uiso 1 1 calc R
H18C H -0.2203 0.1695 -0.0020 0.184 Uiso 1 1 calc R
C4 C 0.023(2) 0.4174(17) 0.01457(17) 0.122(5) Uani 1 1 d .
H19A H 0.0067 0.4311 0.0008 0.184 Uiso 1 1 calc R
H19B H 0.1380 0.4679 0.0173 0.184 Uiso 1 1 calc R
H19C H -0.0245 0.4683 0.0225 0.184 Uiso 1 1 calc R
C5 C -0.040(2) 0.212(2) 0.04069(17) 0.124(4) Uani 1 1 d .
H17A H 0.0717 0.2860 0.0449 0.148 Uiso 1 1 calc R
H17B H -0.1120 0.2367 0.0485 0.148 Uiso 1 1 calc R
C6 C -0.0810(13) 0.0411(17) 0.04501(14) 0.097(3) Uani 1 1 d .
H4 H -0.1884 -0.0370 0.0507 0.116 Uiso 1 1 calc R
C7 C 0.0433(13) -0.0004(13) 0.04402(11) 0.085(3) Uani 1 1 d .
C8 C 0.2026(14) 0.1007(14) 0.03764(12) 0.087(3) Uani 1 1 d .
H15 H 0.2302 0.2043 0.0329 0.105 Uiso 1 1 calc R
C9 C 0.3201(16) 0.0595(19) 0.03785(15) 0.103(4) Uani 1 1 d .
H14 H 0.4303 0.1383 0.0330 0.123 Uiso 1 1 calc R
C10 C 0.288(2) -0.094(3) 0.04436(16) 0.128(5) Uani 1 1 d .
H13 H 0.3745 -0.1231 0.0449 0.153 Uiso 1 1 calc R
C11 C 0.129(3) -0.2034(18) 0.04961(15) 0.117(5) Uani 1 1 d .
H12 H 0.1022 -0.3125 0.0544 0.141 Uiso 1 1 calc R
C12 C 0.0118(19) -0.1631(16) 0.04928(14) 0.107(4) Uani 1 1 d .
H11 H -0.1013 -0.2481 0.0524 0.128 Uiso 1 1 calc R
C13 C 0.409(3) 0.517(2) 0.0684(3) 0.211(11) Uani 1 1 d .
H29A H 0.4901 0.4838 0.0657 0.253 Uiso 1 1 calc R
H29B H 0.3527 0.5113 0.0561 0.253 Uiso 1 1 calc R
C14 C 0.480(2) 0.666(2) 0.0756(3) 0.160(7) Uani 1 1 d .
H28A H 0.4817 0.7411 0.0657 0.192 Uiso 1 1 calc R
H28B H 0.5934 0.7004 0.0791 0.192 Uiso 1 1 calc R
C15 C 0.396(2) 0.671(2) 0.0924(3) 0.165(7) Uani 1 1 d .
H27A H 0.3427 0.7344 0.0898 0.198 Uiso 1 1 calc R
H27B H 0.4722 0.7220 0.1034 0.198 Uiso 1 1 calc R
C16 C 0.280(2) 0.508(2) 0.0971(3) 0.174(8) Uani 1 1 d .
H26A H 0.3008 0.4802 0.1102 0.208 Uiso 1 1 calc R
H26B H 0.1701 0.4938 0.0969 0.208 Uiso 1 1 calc R
C17 C 0.6620(18) 0.244(3) 0.0754(2) 0.189(10) Uani 1 1 d .
H25A H 0.6176 0.1424 0.0679 0.226 Uiso 1 1 calc R
H25B H 0.7117 0.3362 0.0663 0.226 Uiso 1 1 calc R
C18 C 0.771(3) 0.254(4) 0.0890(2) 0.210(12) Uani 1 1 d .
H24A H 0.8768 0.3507 0.0863 0.252 Uiso 1 1 calc R
H24B H 0.7846 0.1586 0.0878 0.252 Uiso 1 1 calc R
C19 C 0.725(2) 0.263(3) 0.1089(2) 0.197(10) Uani 1 1 d .
H23A H 0.6902 0.1610 0.1160 0.237 Uiso 1 1 calc R
H23B H 0.8152 0.3525 0.1161 0.237 Uiso 1 1 calc R
C20 C 0.5947(18) 0.293(2) 0.10612(16) 0.147(6) Uani 1 1 d .
H22A H 0.5069 0.2291 0.1155 0.176 Uiso 1 1 calc R
H22B H 0.6315 0.4087 0.1082 0.176 Uiso 1 1 calc R
C23 C 0.4011(12) 0.1007(13) 0.15298(11) 0.084(3) Uani 1 1 d .
H8A H 0.5129 0.1216 0.1542 0.100 Uiso 1 1 calc R
H8B H 0.4063 0.1993 0.1477 0.100 Uiso 1 1 calc R
C24 C 0.3100(12) -0.0369(13) 0.13860(13) 0.081(3) Uani 1 1 d .
H7 H 0.3527 -0.1110 0.1358 0.098 Uiso 1 1 calc R
C25 C 0.1779(10) -0.0549(12) 0.12803(11) 0.072(2) Uani 1 1 d .
C26 C 0.1167(14) 0.0534(14) 0.12878(11) 0.086(3) Uani 1 1 d .
H1 H 0.1684 0.1437 0.1372 0.103 Uiso 1 1 calc R
C27 C -0.0142(15) 0.0353(15) 0.11794(14) 0.095(3) Uani 1 1 d .
H2 H -0.0551 0.1117 0.1202 0.113 Uiso 1 1 calc R
C28 C -0.0966(13) -0.0932(16) 0.10479(15) 0.092(3) Uani 1 1 d .
H3 H -0.2012 -0.1158 0.0989 0.111 Uiso 1 1 calc R
C30 C 0.0868(13) -0.1880(13) 0.11428(13) 0.083(3) Uani 1 1 d .
H5 H 0.1189 -0.2721 0.1130 0.100 Uiso 1 1 calc R
C31 C 0.060(3) -0.498(2) 0.1524(3) 0.205(10) Uani 1 1 d .
H31C H 0.1768 -0.4209 0.1508 0.245 Uiso 1 1 calc R
H31D H 0.0055 -0.5042 0.1400 0.245 Uiso 1 1 calc R
C29A C -0.0437(14) -0.2067(14) 0.10346(12) 0.093(3) Uani 1 1 d .
H4A H -0.0982 -0.2968 0.0951 0.112 Uiso 1 1 calc R
K1 K 0.0007(3) 0.0007(3) 0.0000 0.0815(8) Uani 1 2 d S
K2 K 0.2190(3) 0.0951(3) 0.08239(2) 0.0849(7) Uani 1 1 d .
K3 K 0.0000 -0.1624(3) 0.1667 0.0689(7) Uani 1 2 d S
N1 N -0.0572(11) 0.2431(12) 0.01926(13) 0.095(2) Uani 1 1 d .
O1 O -0.2758(13) -0.2758(13) 0.0000 0.262(15) Uani 1 2 d S
O2 O 0.2943(13) 0.4106(10) 0.08290(13) 0.140(4) Uani 1 1 d .
O3 O 0.5398(9) 0.2485(16) 0.08695(10) 0.146(4) Uani 1 1 d .
O4 O 0.0000 -0.4475(13) 0.1667 0.170(7) Uani 1 2 d S
N2 N 0.3260(8) 0.0677(8) 0.17293(11) 0.0654(17) Uiso 1 1 d .
C22 C 0.3530(13) -0.0497(13) 0.18363(16) 0.092(3) Uiso 1 1 d .
H22C H 0.3091 -0.1499 0.1761 0.138 Uiso 1 1 calc R
H22D H 0.2991 -0.0717 0.1963 0.138 Uiso 1 1 calc R
H22E H 0.4688 -0.0056 0.1856 0.138 Uiso 1 1 calc R
C21 C 0.3969(14) 0.2172(13) 0.18460(17) 0.100(3) Uiso 1 1 d .
H21A H 0.5063 0.2462 0.1886 0.151 Uiso 1 1 calc R
H21B H 0.3307 0.2001 0.1962 0.151 Uiso 1 1 calc R
H21C H 0.4008 0.3046 0.1768 0.151 Uiso 1 1 calc R
C32 C 0.037(3) -0.649(3) 0.1571(4) 0.225(10) Uiso 1 1 d .
H32A H 0.1417 -0.6467 0.1575 0.270 Uiso 1 1 calc R
H32B H -0.0335 -0.7302 0.1475 0.270 Uiso 1 1 calc R
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
C2 C1 O1 101(2) . .
C2 C1 C2 34.0(15) . 4
O1 C1 C2 67.8(12) . 4
C1 C2 C2 115.9(15) . 4
C1 C2 C1 86.2(18) . 4
C2 C2 C1 30.2(10) 4 4
C6 C5 N1 114.0(11) . .
C6 C5 K1 65.4(6) . .
N1 C5 K1 53.9(6) . .
C7 C6 C5 119.5(11) . .
C7 C6 K1 68.9(5) . .
C5 C6 K1 89.7(6) . .
C8 C7 C6 126.1(11) . .
C8 C7 C12 112.4(12) . .
C6 C7 C12 121.4(11) . .
C8 C7 K2 79.3(5) . .
C6 C7 K2 106.8(7) . .
C12 C7 K2 83.9(6) . .
C8 C7 K1 77.9(5) . .
C6 C7 K1 85.1(5) . .
C12 C7 K1 106.8(6) . .
K2 C7 K1 157.1(4) . .
C9 C8 C7 124.4(12) . .
C9 C8 K2 85.9(6) . .
C7 C8 K2 74.0(4) . .
C8 C9 C10 121.4(13) . .
C8 C9 K2 69.6(6) . .
C10 C9 K2 83.7(7) . .
C11 C10 C9 116.8(14) . .
C11 C10 K2 77.0(7) . .
C9 C10 K2 72.0(7) . .
C12 C11 C10 121.9(15) . .
C12 C11 K2 70.7(7) . .
C10 C11 K2 79.4(8) . .
C11 C12 C7 122.8(12) . .
C11 C12 K2 85.8(8) . .
C7 C12 K2 68.9(5) . .
C14 C13 O2 107.2(14) . .
C13 C14 C15 110.1(14) . .
C14 C15 C16 106.9(15) . .
O2 C16 C15 106.7(13) . .
C18 C17 O3 103.0(12) . .
C17 C18 C19 113.9(15) . .
C20 C19 C18 101.9(13) . .
O3 C20 C19 107.3(13) . .
N2 C23 C24 113.7(8) . .
N2 C23 K3 50.9(4) . .
C24 C23 K3 66.7(5) . .
C25 C24 C23 122.5(9) . .
C25 C24 K3 69.8(5) . .
C23 C24 K3 87.6(5) . .
C24 C25 C26 124.8(9) . .
C24 C25 C30 123.4(10) . .
C26 C25 C30 111.9(9) . .
C24 C25 K3 84.7(5) . .
C26 C25 K3 81.4(5) . .
C30 C25 K3 106.1(5) . .
C24 C25 K2 121.6(5) . .
C26 C25 K2 74.2(5) . .
C30 C25 K2 70.5(5) . .
K3 C25 K2 151.3(4) . .
C27 C26 C25 124.2(10) . .
C27 C26 K3 110.9(7) . .
C25 C26 K3 72.1(5) . .
C27 C26 K2 72.1(5) . .
C25 C26 K2 81.2(5) . .
K3 C26 K2 149.4(4) . .
C26 C27 C28 121.9(10) . .
C26 C27 K2 83.1(6) . .
C28 C27 K2 72.5(5) . .
C27 C28 C29A 117.0(10) . .
C27 C28 K2 81.4(6) . .
C29A C28 K2 78.0(6) . .
C29A C30 C25 124.1(10) . .
C29A C30 K2 72.1(5) . .
C25 C30 K2 83.9(5) . .
O4 C31 C32 109.4(17) . .
C30 C29A C28 120.8(10) . .
C30 C29A K2 82.5(6) . .
C28 C29A K2 75.4(5) . .
O1 K1 N1 107.40(19) . .
O1 K1 N1 107.38(19) . 4
N1 K1 N1 145.2(4) . 4
O1 K1 C7 93.7(2) . .
N1 K1 C7 68.7(3) . .
N1 K1 C7 108.9(3) 4 .
O1 K1 C7 93.7(2) . 4
N1 K1 C7 108.9(3) . 4
N1 K1 C7 68.7(3) 4 4
C7 K1 C7 172.5(4) . 4
O1 K1 C8 118.0(2) . 4
N1 K1 C8 90.2(3) . 4
N1 K1 C8 73.5(3) 4 4
C7 K1 C8 146.5(3) . 4
C7 K1 C8 26.5(3) 4 4
O1 K1 C3 84.4(3) . 4
N1 K1 C3 162.7(3) . 4
N1 K1 C3 26.3(3) 4 4
C7 K1 C3 98.5(3) . 4
C7 K1 C3 82.2(3) 4 4
C8 K1 C3 95.4(3) 4 4
O1 K1 C6 86.5(2) . 4
N1 K1 C6 134.8(3) . 4
N1 K1 C6 48.1(3) 4 4
C7 K1 C6 155.1(3) . 4
C7 K1 C6 26.0(3) 4 4
C8 K1 C6 47.0(3) 4 4
C3 K1 C6 56.7(3) 4 4
O1 K1 C6 86.5(2) . .
N1 K1 C6 48.1(3) . .
N1 K1 C6 134.8(3) 4 .
C7 K1 C6 26.0(3) . .
C7 K1 C6 155.1(3) 4 .
C8 K1 C6 137.7(3) 4 .
C3 K1 C6 122.5(3) 4 .
C6 K1 C6 173.0(4) 4 .
O1 K1 C5 103.1(3) . .
N1 K1 C5 24.7(3) . .
N1 K1 C5 140.6(3) 4 .
C7 K1 C5 44.1(3) . .
C7 K1 C5 133.5(3) 4 .
C8 K1 C5 112.8(3) 4 .
C3 K1 C5 141.6(3) 4 .
C6 K1 C5 159.2(3) 4 .
C6 K1 C5 24.9(3) . .
O1 K1 C5 103.1(3) . 4
N1 K1 C5 140.6(3) . 4
N1 K1 C5 24.7(3) 4 4
C7 K1 C5 133.5(3) . 4
C7 K1 C5 44.1(3) 4 4
C8 K1 C5 53.1(3) 4 4
C3 K1 C5 42.3(3) 4 4
C6 K1 C5 24.9(3) 4 4
C6 K1 C5 159.2(3) . 4
C5 K1 C5 153.8(6) . 4
O3 K2 O2 78.2(4) . .
O3 K2 C7 125.6(3) . .
O2 K2 C7 98.4(3) . .
O3 K2 C28 142.2(3) . .
O2 K2 C28 106.4(3) . .
C7 K2 C28 91.4(3) . .
O3 K2 C8 99.3(3) . .
O2 K2 C8 88.9(3) . .
C7 K2 C8 26.7(3) . .
C28 K2 C8 118.0(3) . .
O3 K2 C29A 129.3(4) . .
O2 K2 C29A 132.1(3) . .
C7 K2 C29A 93.2(3) . .
C28 K2 C29A 26.6(3) . .
C8 K2 C29A 117.4(3) . .
O3 K2 C27 121.4(3) . .
O2 K2 C27 87.9(3) . .
C7 K2 C27 112.6(3) . .
C28 K2 C27 26.1(3) . .
C8 K2 C27 137.4(3) . .
C29A K2 C27 45.3(3) . .
O3 K2 C12 127.1(4) . .
O2 K2 C12 125.5(4) . .
C7 K2 C12 27.2(3) . .
C28 K2 C12 81.6(3) . .
C8 K2 C12 44.7(3) . .
C29A K2 C12 73.2(3) . .
C27 K2 C12 107.4(4) . .
O3 K2 C30 104.1(3) . .
O2 K2 C30 134.4(3) . .
C7 K2 C30 114.6(3) . .
C28 K2 C30 45.7(3) . .
C8 K2 C30 133.9(3) . .
C29A K2 C30 25.3(3) . .
C27 K2 C30 51.4(3) . .
C12 K2 C30 90.1(3) . .
O3 K2 C9 81.3(3) . .
O2 K2 C9 101.4(3) . .
C7 K2 C9 45.7(3) . .
C28 K2 C9 131.8(4) . .
C8 K2 C9 24.6(3) . .
C29A K2 C9 119.1(3) . .
C27 K2 C9 157.0(3) . .
C12 K2 C9 50.2(3) . .
C30 K2 C9 124.1(4) . .
O3 K2 C26 98.2(2) . .
O2 K2 C26 91.1(3) . .
C7 K2 C26 136.2(3) . .
C28 K2 C26 45.1(3) . .
C8 K2 C26 162.1(3) . .
C29A K2 C26 51.6(3) . .
C27 K2 C26 24.8(3) . .
C12 K2 C26 124.0(3) . .
C30 K2 C26 43.2(3) . .
C9 K2 C26 167.0(4) . .
O3 K2 C25 89.0(2) . .
O2 K2 C25 111.5(3) . .
C7 K2 C25 138.8(2) . .
C28 K2 C25 54.0(3) . .
C8 K2 C25 159.2(3) . .
C29A K2 C25 45.6(2) . .
C27 K2 C25 44.5(2) . .
C12 K2 C25 115.6(3) . .
C30 K2 C25 25.6(2) . .
C9 K2 C25 142.9(3) . .
C26 K2 C25 24.6(3) . .
O4 K3 N2 103.20(15) . .
O4 K3 N2 103.20(15) . 6
N2 K3 N2 153.6(3) . 6
O4 K3 C25 93.3(2) . 6
N2 K3 C25 108.6(2) . 6
N2 K3 C25 69.7(2) 6 6
O4 K3 C25 93.3(2) . .
N2 K3 C25 69.7(2) . .
N2 K3 C25 108.6(2) 6 .
C25 K3 C25 173.3(4) 6 .
O4 K3 C26 118.5(2) . 6
N2 K3 C26 93.4(3) . 6
N2 K3 C26 73.9(2) 6 6
C25 K3 C26 26.5(3) 6 6
C25 K3 C26 147.1(3) . 6
O4 K3 C26 118.5(2) . .
N2 K3 C26 73.9(3) . .
N2 K3 C26 93.4(3) 6 .
C25 K3 C26 147.1(3) 6 .
C25 K3 C26 26.5(3) . .
C26 K3 C26 123.0(4) 6 .
O4 K3 C22 79.0(2) . 6
N2 K3 C22 167.4(2) . 6
N2 K3 C22 27.2(2) 6 6
C25 K3 C22 83.4(3) 6 6
C25 K3 C22 97.9(3) . 6
C26 K3 C22 96.3(3) 6 6
C26 K3 C22 94.1(3) . 6
O4 K3 C24 84.98(19) . 6
N2 K3 C24 134.0(2) . 6
N2 K3 C24 49.1(2) 6 6
C25 K3 C24 25.5(2) 6 6
C25 K3 C24 155.9(2) . 6
C26 K3 C24 46.0(3) 6 6
C26 K3 C24 141.1(3) . 6
C22 K3 C24 58.2(2) 6 6
O4 K3 C24 84.98(19) . .
N2 K3 C24 49.1(2) . .
N2 K3 C24 134.0(2) 6 .
C25 K3 C24 155.9(2) 6 .
C25 K3 C24 25.5(2) . .
C26 K3 C24 141.1(3) 6 .
C26 K3 C24 46.0(3) . .
C22 K3 C24 119.6(3) 6 .
C24 K3 C24 170.0(4) 6 .
O4 K3 C23 99.8(2) . 6
N2 K3 C23 146.3(2) . 6
N2 K3 C23 24.5(2) 6 6
C25 K3 C23 45.3(2) 6 6
C25 K3 C23 133.1(2) . 6
C26 K3 C23 53.7(3) 6 6
C26 K3 C23 115.4(3) . 6
C22 K3 C23 42.7(3) 6 6
C24 K3 C23 25.7(2) 6 6
C24 K3 C23 158.6(2) . 6
O4 K3 C23 99.8(2) . .
N2 K3 C23 24.5(2) . .
N2 K3 C23 146.3(2) 6 .
C25 K3 C23 133.1(2) 6 .
C25 K3 C23 45.3(2) . .
C26 K3 C23 115.4(3) 6 .
C26 K3 C23 53.7(3) . .
C22 K3 C23 143.2(2) 6 .
C24 K3 C23 158.6(2) 6 .
C24 K3 C23 25.7(2) . .
C23 K3 C23 160.4(4) 6 .
C3 N1 C4 112.6(10) . .
C3 N1 C5 113.7(10) . .
C4 N1 C5 112.6(11) . .
C3 N1 K1 87.8(8) . .
C4 N1 K1 126.4(7) . .
C5 N1 K1 101.4(7) . .
C1 O1 C1 104.3(16) 4 .
C1 O1 K1 127.8(8) 4 .
C1 O1 K1 127.8(8) . .
C16 O2 C13 107.6(11) . .
C16 O2 K2 133.3(9) . .
C13 O2 K2 116.9(9) . .
C20 O3 C17 110.0(10) . .
C20 O3 K2 115.4(7) . .
C17 O3 K2 130.5(8) . .
C31 O4 C31 109.7(17) 6 .
C31 O4 K3 125.1(9) 6 .
C31 O4 K3 125.1(9) . .
C22 N2 C21 107.4(7) . .
C22 N2 C23 111.5(8) . .
C21 N2 C23 110.5(7) . .
C22 N2 K3 91.6(5) . .
C21 N2 K3 129.4(6) . .
C23 N2 K3 104.6(5) . .
C31 C32 C32 105.7(13) . 6
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.12(3) .
C1 O1 1.417(18) .
C1 C2 2.01(3) 4
C2 C2 1.25(5) 4
C2 C1 2.01(3) 4
C3 N1 1.409(15) .
C4 N1 1.455(16) .
C5 C6 1.479(18) .
C5 N1 1.497(15) .
C5 K1 3.515(13) .
C6 C7 1.405(16) .
C6 K1 3.196(9) .
C7 C8 1.380(14) .
C7 C12 1.448(18) .
C7 K2 2.954(8) .
C7 K1 2.992(7) .
C8 C9 1.340(16) .
C8 K2 3.020(8) .
C9 C10 1.39(2) .
C9 K2 3.214(11) .
C10 C11 1.37(2) .
C10 K2 3.358(12) .
C11 C12 1.332(19) .
C11 K2 3.329(12) .
C12 K2 3.150(11) .
C13 C14 1.31(2) .
C13 O2 1.426(16) .
C14 C15 1.39(2) .
C15 C16 1.40(2) .
C16 O2 1.380(17) .
C17 C18 1.34(2) .
C17 O3 1.404(15) .
C18 C19 1.42(2) .
C19 C20 1.40(2) .
C20 O3 1.376(12) .
C23 N2 1.476(10) .
C23 C24 1.495(13) .
C23 K3 3.441(9) .
C24 C25 1.365(12) .
C24 K3 3.164(9) .
C25 C26 1.398(14) .
C25 C30 1.444(14) .
C25 K3 2.982(7) .
C25 K2 3.323(8) .
C26 C27 1.365(15) .
C26 K3 3.098(9) .
C26 K2 3.235(8) .
C27 C28 1.380(16) .
C27 K2 3.101(10) .
C28 C29A 1.386(16) .
C28 K2 2.991(9) .
C30 C29A 1.360(15) .
C30 K2 3.150(9) .
C31 O4 1.32(2) .
C31 C32 1.36(2) .
C29A K2 3.024(9) .
K1 O1 2.597(12) .
K1 N1 2.898(9) .
K1 N1 2.898(9) 4
K1 C7 2.992(7) 4
K1 C8 3.021(9) 4
K1 C3 3.174(14) 4
K1 C6 3.196(9) 4
K1 C5 3.515(13) 4
K2 O3 2.629(8) .
K2 O2 2.680(9) .
K3 O4 2.678(13) .
K3 N2 2.758(7) .
K3 N2 2.758(7) 6
K3 C25 2.982(7) 6
K3 C26 3.098(9) 6
K3 C22 3.148(11) 6
K3 C24 3.164(9) 6
K3 C23 3.441(9) 6
O1 C1 1.417(18) 4
O4 C31 1.32(2) 6
N2 C22 1.441(12) .
N2 C21 1.449(13) .
C32 C32 1.42(4) 6
