#------------------------------------------------------------------------------
#$Date: 2016-03-21 12:02:18 +0100 (lun 21 de mar de 2016) $
#$Revision: 178690 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/01/4080185.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_4080185
loop_
_publ_author_name
'Cui, Peng'
'Spaniol, Thomas P.'
'Okuda, Jun'
_publ_section_title
;
 Heterometallic Potassium Rare-Earth-Metal Allyl and Hydrido Complexes
 Stabilized by a Dianionic (NNNN)-Type Macrocyclic Ancillary Ligand
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1176
_journal_paper_doi               10.1021/om300986w
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C20 H40 K N4 O Y'
_chemical_formula_sum            'C20 H40 K N4 O Y'
_chemical_formula_weight         480.57
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 125.754(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.638(3)
_cell_length_b                   9.9754(11)
_cell_length_c                   18.728(2)
_cell_measurement_reflns_used    1903
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.91
_cell_measurement_theta_min      2.31
_cell_volume                     4796.6(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare 1992)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_source         microsource
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0924
_diffrn_reflns_av_sigmaI/netI    0.0662
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28259
_diffrn_reflns_theta_full        26.44
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    2.621
_exptl_absorpt_correction_T_max  0.7438
_exptl_absorpt_correction_T_min  0.5380
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4929
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0396P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0949
_reflns_number_gt                3484
_reflns_number_total             4929
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300986w_si_002.cif
_cod_data_source_block           2a
_cod_database_code               4080185
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.365437(11) 0.52551(3) 0.261323(19) 0.03193(11) Uani 1 1 d . . .
K1 K 0.42607(3) 0.63460(8) 0.08752(4) 0.0395(2) Uani 1 1 d . . .
N1 N 0.36002(9) 0.5964(3) 0.13748(16) 0.0352(6) Uani 1 1 d . A .
N2 N 0.34297(11) 0.3184(3) 0.16683(18) 0.0518(8) Uani 1 1 d . A .
N3 N 0.27908(11) 0.4909(3) 0.18230(18) 0.0498(8) Uani 1 1 d . . .
N4 N 0.31610(11) 0.7479(3) 0.2154(2) 0.0516(8) Uani 1 1 d . A .
C1 C 0.38459(17) 0.6615(5) -0.1127(2) 0.0663(13) Uani 1 1 d . . .
H1A H 0.4182 0.6519 -0.1003 0.080 Uiso 1 1 calc R . .
H1B H 0.3674 0.7458 -0.1311 0.080 Uiso 1 1 calc R . .
C2 C 0.36112(16) 0.5544(5) -0.1042(2) 0.0652(13) Uani 1 1 d . . .
H2 H 0.3276 0.5713 -0.1177 0.078 Uiso 1 1 calc R . .
C3 C 0.37886(15) 0.4270(5) -0.0791(2) 0.0601(11) Uani 1 1 d . . .
H3A H 0.4121 0.4029 -0.0646 0.072 Uiso 1 1 calc R . .
H3B H 0.3581 0.3619 -0.0760 0.072 Uiso 1 1 calc R . .
C4 C 0.46865(13) 0.4497(4) 0.3227(3) 0.0608(12) Uani 1 1 d . . .
H4A H 0.4531 0.4585 0.2616 0.073 Uiso 1 1 calc R . .
H4B H 0.4827 0.3660 0.3512 0.073 Uiso 1 1 calc R . .
C5 C 0.47083(13) 0.5572(5) 0.3697(2) 0.0539(11) Uani 1 1 d . . .
H5 H 0.4869 0.5410 0.4304 0.065 Uiso 1 1 calc R . .
C6 C 0.45316(13) 0.6846(4) 0.3418(2) 0.0565(11) Uani 1 1 d . . .
H6A H 0.4366 0.7079 0.2819 0.068 Uiso 1 1 calc R . .
H6B H 0.4574 0.7500 0.3824 0.068 Uiso 1 1 calc R . .
C7 C 0.32246(14) 0.5110(4) 0.0639(2) 0.0484(10) Uani 1 1 d . A .
H7A H 0.3210 0.5354 0.0112 0.058 Uiso 1 1 calc R . .
H7B H 0.2874 0.5247 0.0501 0.058 Uiso 1 1 calc R . .
C8 C 0.33792(15) 0.3666(4) 0.0866(2) 0.0566(10) Uani 1 1 d . . .
H8A H 0.3117 0.3106 0.0360 0.068 Uiso 1 1 calc R A .
H8B H 0.3717 0.3531 0.0954 0.068 Uiso 1 1 calc R . .
C9 C 0.29278(17) 0.2699(4) 0.1480(3) 0.0715(14) Uani 1 1 d . . .
H9A H 0.3001 0.2226 0.2006 0.086 Uiso 1 1 calc R A .
H9B H 0.2772 0.2042 0.0992 0.086 Uiso 1 1 calc R . .
C10 C 0.25390(15) 0.3784(5) 0.1238(2) 0.0673(13) Uani 1 1 d . A .
H10A H 0.2379 0.4074 0.0624 0.081 Uiso 1 1 calc R . .
H10B H 0.2260 0.3438 0.1276 0.081 Uiso 1 1 calc R . .
C11 C 0.24173(14) 0.5944(5) 0.1619(3) 0.0714(14) Uani 1 1 d . . .
H11A H 0.2177 0.5627 0.1759 0.086 Uiso 1 1 calc R . .
H11B H 0.2209 0.6156 0.0983 0.086 Uiso 1 1 calc R . .
C12 C 0.26999(16) 0.7178(5) 0.2148(3) 0.0714(13) Uani 1 1 d . . .
H12A H 0.2459 0.7951 0.1897 0.086 Uiso 1 1 calc R . .
H12B H 0.2813 0.7048 0.2760 0.086 Uiso 1 1 calc R . .
C13 C 0.30046(14) 0.7743(4) 0.1253(2) 0.0566(10) Uani 1 1 d . . .
H13A H 0.2919 0.8705 0.1112 0.068 Uiso 1 1 calc R A .
H13B H 0.2689 0.7215 0.0826 0.068 Uiso 1 1 calc R . .
C14 C 0.34427(13) 0.7366(4) 0.1172(2) 0.0481(9) Uani 1 1 d . A .
H14A H 0.3328 0.7555 0.0564 0.058 Uiso 1 1 calc R . .
H14B H 0.3749 0.7939 0.1574 0.058 Uiso 1 1 calc R . .
C15 C 0.37924(18) 0.2031(4) 0.2037(3) 0.0811(14) Uani 1 1 d . . .
H15A H 0.3652 0.1307 0.1601 0.122 Uiso 1 1 calc R A .
H15B H 0.3833 0.1711 0.2569 0.122 Uiso 1 1 calc R . .
H15C H 0.4132 0.2311 0.2185 0.122 Uiso 1 1 calc R . .
C16 C 0.34332(18) 0.8649(4) 0.2715(3) 0.0750(13) Uani 1 1 d . . .
H16A H 0.3193 0.9412 0.2499 0.113 Uiso 1 1 calc R A .
H16B H 0.3729 0.8875 0.2700 0.113 Uiso 1 1 calc R . .
H16C H 0.3559 0.8443 0.3321 0.113 Uiso 1 1 calc R . .
O1A O 0.4389(6) 0.911(2) 0.1046(7) 0.074(4) Uani 0.50 1 d P A 1
C17A C 0.4061(6) 0.988(2) 0.0228(8) 0.107(6) Uani 0.50 1 d P A 1
H17A H 0.3781 1.0376 0.0203 0.128 Uiso 0.50 1 calc PR A 1
H17B H 0.3909 0.9318 -0.0303 0.128 Uiso 0.50 1 calc PR A 1
C18A C 0.4490(10) 1.084(2) 0.036(2) 0.156(13) Uani 0.50 1 d PU A 1
H18A H 0.4381 1.1791 0.0249 0.187 Uiso 0.50 1 calc PR A 1
H18B H 0.4622 1.0570 0.0017 0.187 Uiso 0.50 1 calc PR A 1
C19A C 0.4885(5) 1.050(2) 0.1385(12) 0.164(9) Uani 0.50 1 d PU A 1
H19A H 0.5210 1.0137 0.1496 0.197 Uiso 0.50 1 calc PR A 1
H19B H 0.4975 1.1340 0.1724 0.197 Uiso 0.50 1 calc PR A 1
C20A C 0.4720(6) 0.9676(14) 0.1672(9) 0.121(5) Uani 0.50 1 d PU A 1
H20A H 0.5000 0.9052 0.2097 0.145 Uiso 0.50 1 calc PR A 1
H20B H 0.4583 1.0142 0.1964 0.145 Uiso 0.50 1 calc PR A 1
O1B O 0.4263(6) 0.9001(19) 0.0656(11) 0.080(4) Uani 0.50 1 d P A 2
C17B C 0.4078(6) 1.0103(12) 0.0749(14) 0.099(5) Uani 0.50 1 d P A 2
H17C H 0.4097 1.0050 0.1295 0.119 Uiso 0.50 1 calc PR A 2
H17D H 0.3707 1.0200 0.0247 0.119 Uiso 0.50 1 calc PR A 2
C18B C 0.4370(7) 1.1286(12) 0.0790(12) 0.120(6) Uani 0.50 1 d PU A 2
H18C H 0.4551 1.1726 0.1372 0.144 Uiso 0.50 1 calc PR A 2
H18D H 0.4133 1.1943 0.0329 0.144 Uiso 0.50 1 calc PR A 2
C19B C 0.4770(10) 1.073(2) 0.0634(15) 0.123(9) Uani 0.50 1 d PU A 2
H19C H 0.4828 1.1341 0.0283 0.148 Uiso 0.50 1 calc PR A 2
H19D H 0.5106 1.0473 0.1186 0.148 Uiso 0.50 1 calc PR A 2
C20B C 0.4454(6) 0.9600(14) 0.0142(10) 0.114(4) Uani 0.50 1 d P A 2
H20C H 0.4660 0.8931 0.0075 0.137 Uiso 0.50 1 calc PR A 2
H20D H 0.4155 0.9883 -0.0451 0.137 Uiso 0.50 1 calc PR 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'
Y Y -2.7962 3.5667 '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
N3 Y1 N1 92.12(9) . .
N3 Y1 N2 71.23(11) . .
N1 Y1 N2 74.08(9) . .
N3 Y1 N4 69.08(11) . .
N1 Y1 N4 74.14(9) . .
N2 Y1 N4 127.26(10) . .
N3 Y1 C2 82.26(11) . 6_566
N1 Y1 C2 174.21(10) . 6_566
N2 Y1 C2 105.19(13) . 6_566
N4 Y1 C2 102.38(13) . 6_566
N3 Y1 C5 174.84(10) . .
N1 Y1 C5 93.00(10) . .
N2 Y1 C5 109.63(12) . .
N4 Y1 C5 113.02(13) . .
C2 Y1 C5 92.64(11) 6_566 .
N3 Y1 C6 153.70(12) . .
N1 Y1 C6 80.50(10) . .
N2 Y1 C6 129.22(11) . .
N4 Y1 C6 84.62(11) . .
C2 Y1 C6 103.97(12) 6_566 .
C5 Y1 C6 28.79(11) . .
N3 Y1 C1 91.95(12) . 6_566
N1 Y1 C1 154.04(12) . 6_566
N2 Y1 C1 83.03(12) . 6_566
N4 Y1 C1 130.92(12) . 6_566
C2 Y1 C1 28.66(12) 6_566 6_566
C5 Y1 C1 83.16(12) . 6_566
C6 Y1 C1 105.74(12) . 6_566
N3 Y1 C3 95.54(11) . 6_566
N1 Y1 C3 152.38(12) . 6_566
N2 Y1 C3 133.45(11) . 6_566
N4 Y1 C3 83.91(11) . 6_566
C2 Y1 C3 28.41(13) 6_566 6_566
C5 Y1 C3 80.17(12) . 6_566
C6 Y1 C3 80.95(11) . 6_566
C1 Y1 C3 52.20(13) 6_566 6_566
N3 Y1 C4 152.63(12) . .
N1 Y1 C4 83.30(11) . .
N2 Y1 C4 81.59(11) . .
N4 Y1 C4 134.02(11) . .
C2 Y1 C4 102.33(13) 6_566 .
C5 Y1 C4 28.11(11) . .
C6 Y1 C4 51.97(11) . .
C1 Y1 C4 81.36(13) 6_566 .
C3 Y1 C4 100.96(12) 6_566 .
O1B K1 N1 104.9(4) . .
N1 K1 O1A 100.7(4) . .
O1B K1 C5 101.4(4) . 2_655
N1 K1 C5 143.07(10) . 2_655
O1A K1 C5 99.4(4) . 2_655
O1B K1 C2 98.1(4) . .
N1 K1 C2 103.97(10) . .
O1A K1 C2 110.6(3) . .
C5 K1 C2 97.42(10) 2_655 .
O1B K1 C14 77.4(4) . .
N1 K1 C14 27.88(8) . .
O1A K1 C14 74.7(4) . .
C5 K1 C14 158.70(10) 2_655 .
C2 K1 C14 103.82(10) . .
O1B K1 C1 76.8(4) . .
N1 K1 C1 122.49(10) . .
O1A K1 C1 89.1(3) . .
C5 K1 C1 88.37(11) 2_655 .
C2 K1 C1 25.23(11) . .
C14 K1 C1 111.66(10) . .
O1B K1 C6 78.7(3) . 2_655
N1 K1 C6 144.90(9) . 2_655
O1A K1 C6 75.2(4) . 2_655
C5 K1 C6 24.65(10) 2_655 2_655
C2 K1 C6 110.11(11) . 2_655
C14 K1 C6 140.67(11) . 2_655
C1 K1 C6 92.51(11) . 2_655
O1B K1 C7 116.3(3) . .
N1 K1 C7 26.16(8) . .
O1A K1 C7 117.1(4) . .
C5 K1 C7 142.34(12) 2_655 .
C2 K1 C7 78.93(11) . .
C14 K1 C7 43.84(9) . .
C1 K1 C7 100.45(11) . .
C6 K1 C7 162.00(9) 2_655 .
O1B K1 C4 122.7(3) . 2_655
N1 K1 C4 119.33(10) . 2_655
O1A K1 C4 117.5(4) . 2_655
C5 K1 C4 24.51(10) 2_655 2_655
C2 K1 C4 103.99(11) . 2_655
C14 K1 C4 142.33(10) . 2_655
C1 K1 C4 104.32(11) . 2_655
C6 K1 C4 44.14(10) 2_655 2_655
C7 K1 C4 119.52(10) . 2_655
O1B K1 C3 121.2(4) . .
N1 K1 C3 102.70(9) . .
O1A K1 C3 133.6(3) . .
C5 K1 C3 84.88(10) 2_655 .
C2 K1 C3 24.39(11) . .
C14 K1 C3 114.23(10) . .
C1 K1 C3 44.63(11) . .
C6 K1 C3 104.81(10) 2_655 .
C7 K1 C3 76.77(9) . .
C4 K1 C3 83.94(10) 2_655 .
C7 N1 C14 110.4(3) . .
C7 N1 Y1 107.97(19) . .
C14 N1 Y1 111.44(19) . .
C7 N1 K1 96.89(18) . .
C14 N1 K1 89.45(17) . .
Y1 N1 K1 138.22(10) . .
C15 N2 C9 106.7(3) . .
C15 N2 C8 108.5(3) . .
C9 N2 C8 113.1(3) . .
C15 N2 Y1 118.9(2) . .
C9 N2 Y1 104.7(2) . .
C8 N2 Y1 105.1(2) . .
C10 N3 C11 110.6(3) . .
C10 N3 Y1 122.7(3) . .
C11 N3 Y1 123.9(3) . .
C16 N4 C13 109.9(3) . .
C16 N4 C12 109.3(3) . .
C13 N4 C12 110.8(3) . .
C16 N4 Y1 117.5(2) . .
C13 N4 Y1 105.6(2) . .
C12 N4 Y1 103.4(2) . .
C2 C1 Y1 73.2(2) . 6_565
C2 C1 K1 70.9(2) . .
Y1 C1 K1 132.74(17) 6_565 .
C2 C1 H1A 120.0 . .
Y1 C1 H1A 78.4 6_565 .
K1 C1 H1A 94.1 . .
C2 C1 H1B 120.0 . .
Y1 C1 H1B 119.4 6_565 .
K1 C1 H1B 104.9 . .
H1A C1 H1B 120.0 . .
C3 C2 C1 129.1(4) . .
C3 C2 Y1 79.2(2) . 6_565
C1 C2 Y1 78.2(2) . 6_565
C3 C2 K1 88.8(2) . .
C1 C2 K1 83.9(2) . .
Y1 C2 K1 144.14(16) 6_565 .
C3 C2 H2 115.4 . .
C1 C2 H2 115.4 . .
Y1 C2 H2 117.2 6_565 .
K1 C2 H2 98.5 . .
C2 C3 Y1 72.4(2) . 6_565
C2 C3 K1 66.8(2) . .
Y1 C3 K1 127.38(15) 6_565 .
C2 C3 H3A 120.0 . .
Y1 C3 H3A 78.5 6_565 .
K1 C3 H3A 94.3 . .
C2 C3 H3B 120.0 . .
Y1 C3 H3B 120.1 6_565 .
K1 C3 H3B 108.6 . .
H3A C3 H3B 120.0 . .
C5 C4 Y1 70.5(2) . .
C5 C4 K1 64.8(2) . 2_655
Y1 C4 K1 129.51(14) . 2_655
C5 C4 H4A 120.0 . .
Y1 C4 H4A 79.9 . .
K1 C4 H4A 102.8 2_655 .
C5 C4 H4B 120.0 . .
Y1 C4 H4B 120.6 . .
K1 C4 H4B 101.8 2_655 .
H4A C4 H4B 120.0 . .
C4 C5 C6 129.2(4) . .
C4 C5 Y1 81.4(2) . .
C6 C5 Y1 76.9(2) . .
C4 C5 K1 90.7(2) . 2_655
C6 C5 K1 90.1(2) . 2_655
Y1 C5 K1 154.67(15) . 2_655
C4 C5 H5 115.4 . .
C6 C5 H5 115.4 . .
Y1 C5 H5 116.0 . .
K1 C5 H5 89.1 2_655 .
C5 C6 Y1 74.3(2) . .
C5 C6 K1 65.29(19) . 2_655
Y1 C6 K1 134.29(15) . 2_655
C5 C6 H6A 120.0 . .
Y1 C6 H6A 79.1 . .
K1 C6 H6A 102.8 2_655 .
C5 C6 H6B 120.0 . .
Y1 C6 H6B 117.3 . .
K1 C6 H6B 101.3 2_655 .
H6A C6 H6B 120.0 . .
N1 C7 C8 110.0(3) . .
N1 C7 K1 56.94(15) . .
C8 C7 K1 100.8(2) . .
N1 C7 H7A 109.7 . .
C8 C7 H7A 109.7 . .
K1 C7 H7A 60.3 . .
N1 C7 H7B 109.7 . .
C8 C7 H7B 109.7 . .
K1 C7 H7B 149.5 . .
H7A C7 H7B 108.2 . .
N2 C8 C7 114.8(3) . .
N2 C8 H8A 108.6 . .
C7 C8 H8A 108.6 . .
N2 C8 H8B 108.6 . .
C7 C8 H8B 108.6 . .
H8A C8 H8B 107.5 . .
N2 C9 C10 114.2(3) . .
N2 C9 H9A 108.7 . .
C10 C9 H9A 108.7 . .
N2 C9 H9B 108.7 . .
C10 C9 H9B 108.7 . .
H9A C9 H9B 107.6 . .
N3 C10 C9 110.0(3) . .
N3 C10 H10A 109.7 . .
C9 C10 H10A 109.7 . .
N3 C10 H10B 109.7 . .
C9 C10 H10B 109.7 . .
H10A C10 H10B 108.2 . .
N3 C11 C12 109.4(3) . .
N3 C11 H11A 109.8 . .
C12 C11 H11A 109.8 . .
N3 C11 H11B 109.8 . .
C12 C11 H11B 109.8 . .
H11A C11 H11B 108.3 . .
N4 C12 C11 112.0(3) . .
N4 C12 H12A 109.2 . .
C11 C12 H12A 109.2 . .
N4 C12 H12B 109.2 . .
C11 C12 H12B 109.2 . .
H12A C12 H12B 107.9 . .
N4 C13 C14 110.6(3) . .
N4 C13 H13A 109.5 . .
C14 C13 H13A 109.5 . .
N4 C13 H13B 109.5 . .
C14 C13 H13B 109.5 . .
H13A C13 H13B 108.1 . .
N1 C14 C13 113.7(3) . .
N1 C14 K1 62.67(15) . .
C13 C14 K1 173.9(3) . .
N1 C14 H14A 108.8 . .
C13 C14 H14A 108.8 . .
K1 C14 H14A 69.1 . .
N1 C14 H14B 108.8 . .
C13 C14 H14B 108.8 . .
K1 C14 H14B 77.3 . .
H14A C14 H14B 107.7 . .
N2 C15 H15A 109.5 . .
N2 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
N2 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N4 C16 H16A 109.5 . .
N4 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
N4 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C20A O1A C17A 117.6(17) . .
C17A O1A C19A 84.6(12) . .
C20A O1A K1 125.8(13) . .
C17A O1A K1 115.8(10) . .
C19A O1A K1 143.0(12) . .
O1A C17A C18A 97.9(14) . .
O1A C17A H17A 112.2 . .
C18A C17A H17A 112.2 . .
O1A C17A H17B 112.2 . .
C18A C17A H17B 112.2 . .
H17A C17A H17B 109.8 . .
C17A C18A C19A 93.4(14) . .
C17A C18A H18A 113.0 . .
C19A C18A H18A 113.0 . .
C17A C18A H18B 113.0 . .
C19A C18A H18B 113.0 . .
H18A C18A H18B 110.4 . .
C20A C19A C18A 115.2(14) . .
C18A C19A O1A 80.8(11) . .
C20A C19A H19A 108.5 . .
C18A C19A H19A 108.5 . .
O1A C19A H19A 111.0 . .
C20A C19A H19B 108.5 . .
C18A C19A H19B 108.5 . .
O1A C19A H19B 134.8 . .
H19A C19A H19B 107.5 . .
O1A C20A C19A 104.0(16) . .
O1A C20A H20A 111.0 . .
C19A C20A H20A 111.0 . .
O1A C20A H20B 111.0 . .
C19A C20A H20B 111.0 . .
H20A C20A H20B 109.0 . .
C17B O1B C20B 97.4(17) . .
C17B O1B K1 140.4(13) . .
C20B O1B K1 121.4(10) . .
O1B C17B C18B 111.4(13) . .
O1B C17B H17C 109.3 . .
C18B C17B H17C 109.3 . .
O1B C17B H17D 109.3 . .
C18B C17B H17D 109.3 . .
H17C C17B H17D 108.0 . .
C17B C18B C19B 105.0(12) . .
C17B C18B H18C 110.8 . .
C19B C18B H18C 110.8 . .
C17B C18B H18D 110.8 . .
C19B C18B H18D 110.8 . .
H18C C18B H18D 108.8 . .
C20B C19B C18B 93.6(15) . .
C20B C19B H19C 113.0 . .
C18B C19B H19C 113.0 . .
C20B C19B H19D 113.0 . .
C18B C19B H19D 113.0 . .
H19C C19B H19D 110.4 . .
C19B C20B O1B 106.7(12) . .
C19B C20B H20C 110.4 . .
O1B C20B H20C 110.4 . .
C19B C20B H20D 110.4 . .
O1B C20B H20D 110.4 . .
H20C C20B H20D 108.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 N3 2.247(3) .
Y1 N1 2.333(2) .
Y1 N2 2.537(3) .
Y1 N4 2.555(3) .
Y1 C2 2.721(3) 6_566
Y1 C5 2.726(3) .
Y1 C6 2.757(3) .
Y1 C1 2.782(4) 6_566
Y1 C3 2.803(4) 6_566
Y1 C4 2.858(3) .
K1 O1B 2.681(19) .
K1 N1 2.770(2) .
K1 O1A 2.775(19) .
K1 C5 2.970(3) 2_655
K1 C2 3.021(4) .
K1 C14 3.118(3) .
K1 C1 3.179(4) .
K1 C6 3.270(3) 2_655
K1 C7 3.281(4) .
K1 C4 3.283(4) 2_655
K1 C3 3.287(4) .
N1 C7 1.457(4) .
N1 C14 1.458(4) .
N2 C15 1.480(5) .
N2 C9 1.492(5) .
N2 C8 1.494(4) .
N3 C10 1.441(5) .
N3 C11 1.442(5) .
N4 C16 1.466(5) .
N4 C13 1.480(4) .
N4 C12 1.482(5) .
C1 C2 1.363(6) .
C1 Y1 2.782(4) 6_565
C1 H1A 0.9500 .
C1 H1B 0.9500 .
C2 C3 1.358(6) .
C2 Y1 2.721(3) 6_565
C2 H2 0.9500 .
C3 Y1 2.803(4) 6_565
C3 H3A 0.9500 .
C3 H3B 0.9500 .
C4 C5 1.362(5) .
C4 K1 3.283(4) 2_655
C4 H4A 0.9500 .
C4 H4B 0.9500 .
C5 C6 1.364(5) .
C5 K1 2.970(3) 2_655
C5 H5 0.9500 .
C6 K1 3.270(3) 2_655
C6 H6A 0.9500 .
C6 H6B 0.9500 .
C7 C8 1.501(5) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.496(6) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.504(6) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.527(5) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
O1A C20A 1.166(17) .
O1A C17A 1.47(2) .
O1A C19A 1.90(2) .
C17A C18A 1.55(3) .
C17A H17A 0.9900 .
C17A H17B 0.9900 .
C18A C19A 1.60(3) .
C18A H18A 0.9900 .
C18A H18B 0.9900 .
C19A C20A 1.248(17) .
C19A H19A 0.9900 .
C19A H19B 0.9900 .
C20A H20A 0.9900 .
C20A H20B 0.9900 .
O1B C17B 1.30(2) .
O1B C20B 1.52(2) .
C17B C18B 1.472(17) .
C17B H17C 0.9900 .
C17B H17D 0.9900 .
C18B C19B 1.56(3) .
C18B H18C 0.9900 .
C18B H18D 0.9900 .
C19B C20B 1.43(2) .
C19B H19C 0.9900 .
C19B H19D 0.9900 .
C20B H20C 0.9900 .
C20B H20D 0.9900 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N3 Y1 N1 C7 -39.8(2) . .
N2 Y1 N1 C7 29.9(2) . .
N4 Y1 N1 C7 -107.4(2) . .
C5 Y1 N1 C7 139.5(2) . .
C6 Y1 N1 C7 165.5(2) . .
C1 Y1 N1 C7 59.0(3) 6_566 .
C3 Y1 N1 C7 -146.1(2) 6_566 .
C4 Y1 N1 C7 113.1(2) . .
N3 Y1 N1 C14 81.5(2) . .
N2 Y1 N1 C14 151.3(2) . .
N4 Y1 N1 C14 14.0(2) . .
C5 Y1 N1 C14 -99.1(2) . .
C6 Y1 N1 C14 -73.1(2) . .
C1 Y1 N1 C14 -179.6(2) 6_566 .
C3 Y1 N1 C14 -24.7(3) 6_566 .
C4 Y1 N1 C14 -125.5(2) . .
N3 Y1 N1 K1 -163.37(18) . .
N2 Y1 N1 K1 -93.58(18) . .
N4 Y1 N1 K1 129.08(19) . .
C5 Y1 N1 K1 16.0(2) . .
C6 Y1 N1 K1 42.02(18) . .
C1 Y1 N1 K1 -64.5(3) 6_566 .
C3 Y1 N1 K1 90.4(3) 6_566 .
C4 Y1 N1 K1 -10.44(18) . .
O1B K1 N1 C7 119.7(4) . .
O1A K1 N1 C7 131.8(3) . .
C5 K1 N1 C7 -106.3(2) 2_655 .
C2 K1 N1 C7 17.2(2) . .
C14 K1 N1 C7 110.5(3) . .
C1 K1 N1 C7 36.0(2) . .
C6 K1 N1 C7 -148.7(2) 2_655 .
C4 K1 N1 C7 -97.9(2) 2_655 .
C3 K1 N1 C7 -7.8(2) . .
O1B K1 N1 C14 9.2(4) . .
O1A K1 N1 C14 21.4(3) . .
C5 K1 N1 C14 143.2(2) 2_655 .
C2 K1 N1 C14 -93.2(2) . .
C1 K1 N1 C14 -74.4(2) . .
C6 K1 N1 C14 100.8(2) 2_655 .
C7 K1 N1 C14 -110.5(3) . .
C4 K1 N1 C14 151.58(18) 2_655 .
C3 K1 N1 C14 -118.28(19) . .
O1B K1 N1 Y1 -113.3(4) . .
O1A K1 N1 Y1 -101.2(3) . .
C5 K1 N1 Y1 20.7(3) 2_655 .
C2 K1 N1 Y1 144.23(18) . .
C14 K1 N1 Y1 -122.5(3) . .
C1 K1 N1 Y1 163.02(16) . .
C6 K1 N1 Y1 -21.7(3) 2_655 .
C7 K1 N1 Y1 127.0(3) . .
C4 K1 N1 Y1 29.0(2) 2_655 .
C3 K1 N1 Y1 119.19(18) . .
N3 Y1 N2 C15 -142.3(3) . .
N1 Y1 N2 C15 119.8(3) . .
N4 Y1 N2 C15 174.8(3) . .
C2 Y1 N2 C15 -66.2(3) 6_566 .
C5 Y1 N2 C15 32.3(3) . .
C6 Y1 N2 C15 56.8(3) . .
C1 Y1 N2 C15 -47.8(3) 6_566 .
C3 Y1 N2 C15 -62.7(3) 6_566 .
C4 Y1 N2 C15 34.4(3) . .
N3 Y1 N2 C9 -23.4(2) . .
N1 Y1 N2 C9 -121.3(2) . .
N4 Y1 N2 C9 -66.3(3) . .
C2 Y1 N2 C9 52.7(2) 6_566 .
C5 Y1 N2 C9 151.2(2) . .
C6 Y1 N2 C9 175.7(2) . .
C1 Y1 N2 C9 71.1(2) 6_566 .
C3 Y1 N2 C9 56.2(3) 6_566 .
C4 Y1 N2 C9 153.3(2) . .
N3 Y1 N2 C8 96.1(2) . .
N1 Y1 N2 C8 -1.8(2) . .
N4 Y1 N2 C8 53.1(2) . .
C2 Y1 N2 C8 172.2(2) 6_566 .
C5 Y1 N2 C8 -89.3(2) . .
C6 Y1 N2 C8 -64.8(3) . .
C1 Y1 N2 C8 -169.5(2) 6_566 .
C3 Y1 N2 C8 175.6(2) 6_566 .
C4 Y1 N2 C8 -87.2(2) . .
N1 Y1 N3 C10 74.3(3) . .
N2 Y1 N3 C10 1.9(2) . .
N4 Y1 N3 C10 146.5(3) . .
C2 Y1 N3 C10 -107.0(3) 6_566 .
C6 Y1 N3 C10 147.0(3) . .
C1 Y1 N3 C10 -80.0(3) 6_566 .
C3 Y1 N3 C10 -132.2(3) 6_566 .
C4 Y1 N3 C10 -5.2(4) . .
N1 Y1 N3 C11 -84.9(3) . .
N2 Y1 N3 C11 -157.3(3) . .
N4 Y1 N3 C11 -12.7(2) . .
C2 Y1 N3 C11 93.7(3) 6_566 .
C6 Y1 N3 C11 -12.2(4) . .
C1 Y1 N3 C11 120.8(3) 6_566 .
C3 Y1 N3 C11 68.6(3) 6_566 .
C4 Y1 N3 C11 -164.4(3) . .
N3 Y1 N4 C16 153.1(3) . .
N1 Y1 N4 C16 -108.3(3) . .
N2 Y1 N4 C16 -163.3(2) . .
C2 Y1 N4 C16 76.5(3) 6_566 .
C5 Y1 N4 C16 -21.9(3) . .
C6 Y1 N4 C16 -26.7(3) . .
C1 Y1 N4 C16 79.5(3) 6_566 .
C3 Y1 N4 C16 54.7(3) 6_566 .
C4 Y1 N4 C16 -44.6(3) . .
N3 Y1 N4 C13 -83.9(2) . .
N1 Y1 N4 C13 14.7(2) . .
N2 Y1 N4 C13 -40.3(3) . .
C2 Y1 N4 C13 -160.5(2) 6_566 .
C5 Y1 N4 C13 101.2(2) . .
C6 Y1 N4 C13 96.3(2) . .
C1 Y1 N4 C13 -157.5(2) 6_566 .
C3 Y1 N4 C13 177.8(2) 6_566 .
C4 Y1 N4 C13 78.4(3) . .
N3 Y1 N4 C12 32.5(2) . .
N1 Y1 N4 C12 131.2(3) . .
N2 Y1 N4 C12 76.2(3) . .
C2 Y1 N4 C12 -44.1(3) 6_566 .
C5 Y1 N4 C12 -142.4(2) . .
C6 Y1 N4 C12 -147.2(2) . .
C1 Y1 N4 C12 -41.0(3) 6_566 .
C3 Y1 N4 C12 -65.8(2) 6_566 .
C4 Y1 N4 C12 -165.1(2) . .
O1B K1 C1 C2 -146.6(4) . .
N1 K1 C1 C2 -47.1(3) . .
O1A K1 C1 C2 -149.3(5) . .
C5 K1 C1 C2 111.3(3) 2_655 .
C14 K1 C1 C2 -76.1(3) . .
C6 K1 C1 C2 135.6(3) 2_655 .
C7 K1 C1 C2 -31.8(3) . .
C4 K1 C1 C2 92.5(3) 2_655 .
C3 K1 C1 C2 26.9(2) . .
O1B K1 C1 Y1 170.9(4) . 6_565
N1 K1 C1 Y1 -89.6(2) . 6_565
O1A K1 C1 Y1 168.2(4) . 6_565
C5 K1 C1 Y1 68.8(2) 2_655 6_565
C2 K1 C1 Y1 -42.5(2) . 6_565
C14 K1 C1 Y1 -118.6(2) . 6_565
C6 K1 C1 Y1 93.1(2) 2_655 6_565
C7 K1 C1 Y1 -74.3(2) . 6_565
C4 K1 C1 Y1 50.0(2) 2_655 6_565
C3 K1 C1 Y1 -15.55(17) . 6_565
Y1 C1 C2 C3 65.3(4) 6_565 .
K1 C1 C2 C3 -83.5(4) . .
K1 C1 C2 Y1 -148.78(11) . 6_565
Y1 C1 C2 K1 148.78(11) 6_565 .
O1B K1 C2 C3 162.3(4) . .
N1 K1 C2 C3 -90.0(3) . .
O1A K1 C2 C3 162.6(5) . .
C5 K1 C2 C3 59.7(3) 2_655 .
C14 K1 C2 C3 -118.7(2) . .
C1 K1 C2 C3 129.6(4) . .
C6 K1 C2 C3 81.5(3) 2_655 .
C7 K1 C2 C3 -82.3(3) . .
C4 K1 C2 C3 35.6(3) 2_655 .
O1B K1 C2 C1 32.8(4) . .
N1 K1 C2 C1 140.4(2) . .
O1A K1 C2 C1 33.1(5) . .
C5 K1 C2 C1 -69.9(3) 2_655 .
C14 K1 C2 C1 111.7(2) . .
C6 K1 C2 C1 -48.1(3) 2_655 .
C7 K1 C2 C1 148.1(3) . .
C4 K1 C2 C1 -94.0(3) 2_655 .
C3 K1 C2 C1 -129.6(4) . .
O1B K1 C2 Y1 92.7(5) . 6_565
N1 K1 C2 Y1 -159.6(3) . 6_565
O1A K1 C2 Y1 93.0(5) . 6_565
C5 K1 C2 Y1 -9.9(4) 2_655 6_565
C14 K1 C2 Y1 171.7(3) . 6_565
C1 K1 C2 Y1 60.0(3) . 6_565
C6 K1 C2 Y1 11.9(4) 2_655 6_565
C7 K1 C2 Y1 -151.9(4) . 6_565
C4 K1 C2 Y1 -34.0(4) 2_655 6_565
C3 K1 C2 Y1 -69.6(3) . 6_565
C1 C2 C3 Y1 -64.9(4) . 6_565
K1 C2 C3 Y1 -146.01(14) . 6_565
C1 C2 C3 K1 81.1(4) . .
Y1 C2 C3 K1 146.01(14) 6_565 .
O1B K1 C3 C2 -20.6(5) . .
N1 K1 C3 C2 95.9(3) . .
O1A K1 C3 C2 -22.7(6) . .
C5 K1 C3 C2 -120.8(3) 2_655 .
C14 K1 C3 C2 69.0(3) . .
C1 K1 C3 C2 -27.9(2) . .
C6 K1 C3 C2 -106.1(3) 2_655 .
C7 K1 C3 C2 92.3(3) . .
C4 K1 C3 C2 -145.4(3) 2_655 .
O1B K1 C3 Y1 21.6(4) . 6_565
N1 K1 C3 Y1 137.98(16) . 6_565
O1A K1 C3 Y1 19.4(6) . 6_565
C5 K1 C3 Y1 -78.65(18) 2_655 6_565
C2 K1 C3 Y1 42.1(2) . 6_565
C14 K1 C3 Y1 111.14(16) . 6_565
C1 K1 C3 Y1 14.23(15) . 6_565
C6 K1 C3 Y1 -64.03(19) 2_655 6_565
C7 K1 C3 Y1 134.46(18) . 6_565
C4 K1 C3 Y1 -103.26(18) 2_655 6_565
N3 Y1 C4 C5 -169.0(2) . .
N1 Y1 C4 C5 109.4(2) . .
N2 Y1 C4 C5 -175.8(3) . .
N4 Y1 C4 C5 49.1(3) . .
C2 Y1 C4 C5 -72.0(3) 6_566 .
C6 Y1 C4 C5 26.2(2) . .
C1 Y1 C4 C5 -91.6(3) 6_566 .
C3 Y1 C4 C5 -43.0(3) 6_566 .
N3 Y1 C4 K1 162.31(17) . 2_655
N1 Y1 C4 K1 80.69(18) . 2_655
N2 Y1 C4 K1 155.5(2) . 2_655
N4 Y1 C4 K1 20.4(3) . 2_655
C2 Y1 C4 K1 -100.7(2) 6_566 2_655
C5 Y1 C4 K1 -28.68(19) . 2_655
C6 Y1 C4 K1 -2.46(15) . 2_655
C1 Y1 C4 K1 -120.3(2) 6_566 2_655
C3 Y1 C4 K1 -71.7(2) 6_566 2_655
Y1 C4 C5 C6 -65.2(4) . .
K1 C4 C5 C6 90.7(4) 2_655 .
K1 C4 C5 Y1 155.85(13) 2_655 .
Y1 C4 C5 K1 -155.85(13) . 2_655
N1 Y1 C5 C4 -69.8(2) . .
N2 Y1 C5 C4 4.4(3) . .
N4 Y1 C5 C4 -143.8(2) . .
C2 Y1 C5 C4 111.6(3) 6_566 .
C6 Y1 C5 C4 -133.8(4) . .
C1 Y1 C5 C4 84.5(3) 6_566 .
C3 Y1 C5 C4 137.2(3) 6_566 .
N1 Y1 C5 C6 64.0(2) . .
N2 Y1 C5 C6 138.2(2) . .
N4 Y1 C5 C6 -10.0(3) . .
C2 Y1 C5 C6 -114.7(2) 6_566 .
C1 Y1 C5 C6 -141.8(3) 6_566 .
C3 Y1 C5 C6 -89.1(2) 6_566 .
C4 Y1 C5 C6 133.8(4) . .
N1 Y1 C5 K1 3.3(5) . 2_655
N2 Y1 C5 K1 77.4(5) . 2_655
N4 Y1 C5 K1 -70.8(5) . 2_655
C2 Y1 C5 K1 -175.4(5) 6_566 2_655
C6 Y1 C5 K1 -60.7(4) . 2_655
C1 Y1 C5 K1 157.5(5) 6_566 2_655
C3 Y1 C5 K1 -149.8(5) 6_566 2_655
C4 Y1 C5 K1 73.0(4) . 2_655
C4 C5 C6 Y1 67.1(4) . .
K1 C5 C6 Y1 158.09(13) 2_655 .
C4 C5 C6 K1 -91.0(4) . 2_655
Y1 C5 C6 K1 -158.09(13) . 2_655
N3 Y1 C6 C5 170.2(2) . .
N1 Y1 C6 C5 -114.5(2) . .
N2 Y1 C6 C5 -54.2(3) . .
N4 Y1 C6 C5 170.7(2) . .
C2 Y1 C6 C5 69.3(3) 6_566 .
C1 Y1 C6 C5 39.7(3) 6_566 .
C3 Y1 C6 C5 86.0(2) 6_566 .
C4 Y1 C6 C5 -25.6(2) . .
N3 Y1 C6 K1 -161.52(18) . 2_655
N1 Y1 C6 K1 -86.23(19) . 2_655
N2 Y1 C6 K1 -25.9(3) . 2_655
N4 Y1 C6 K1 -161.0(2) . 2_655
C2 Y1 C6 K1 97.5(2) 6_566 2_655
C5 Y1 C6 K1 28.27(19) . 2_655
C1 Y1 C6 K1 67.9(2) 6_566 2_655
C3 Y1 C6 K1 114.3(2) 6_566 2_655
C4 Y1 C6 K1 2.67(16) . 2_655
C14 N1 C7 C8 -177.9(3) . .
Y1 N1 C7 C8 -55.9(3) . .
K1 N1 C7 C8 90.1(3) . .
C14 N1 C7 K1 92.0(2) . .
Y1 N1 C7 K1 -145.98(17) . .
O1B K1 C7 N1 -69.4(4) . .
O1A K1 C7 N1 -55.3(3) . .
C5 K1 C7 N1 109.2(2) 2_655 .
C2 K1 C7 N1 -162.9(2) . .
C14 K1 C7 N1 -39.23(17) . .
C1 K1 C7 N1 -149.70(19) . .
C6 K1 C7 N1 74.9(4) 2_655 .
C4 K1 C7 N1 97.1(2) 2_655 .
C3 K1 C7 N1 172.2(2) . .
O1B K1 C7 C8 -176.3(4) . .
N1 K1 C7 C8 -106.9(3) . .
O1A K1 C7 C8 -162.3(3) . .
C5 K1 C7 C8 2.3(3) 2_655 .
C2 K1 C7 C8 90.1(2) . .
C14 K1 C7 C8 -146.2(2) . .
C1 K1 C7 C8 103.4(2) . .
C6 K1 C7 C8 -32.0(4) 2_655 .
C4 K1 C7 C8 -9.8(2) 2_655 .
C3 K1 C7 C8 65.2(2) . .
C15 N2 C8 C7 -155.0(3) . .
C9 N2 C8 C7 86.8(4) . .
Y1 N2 C8 C7 -26.9(3) . .
N1 C7 C8 N2 57.7(4) . .
K1 C7 C8 N2 116.3(3) . .
C15 N2 C9 C10 170.6(3) . .
C8 N2 C9 C10 -70.1(4) . .
Y1 N2 C9 C10 43.8(3) . .
C11 N3 C10 C9 -177.8(3) . .
Y1 N3 C10 C9 20.5(4) . .
N2 C9 C10 N3 -44.5(4) . .
C10 N3 C11 C12 -171.7(3) . .
Y1 N3 C11 C12 -10.4(4) . .
C16 N4 C12 C11 -177.2(3) . .
C13 N4 C12 C11 61.5(4) . .
Y1 N4 C12 C11 -51.2(3) . .
N3 C11 C12 N4 43.8(4) . .
C16 N4 C13 C14 87.4(4) . .
C12 N4 C13 C14 -151.7(3) . .
Y1 N4 C13 C14 -40.4(3) . .
C7 N1 C14 C13 77.4(3) . .
Y1 N1 C14 C13 -42.6(3) . .
K1 N1 C14 C13 174.5(3) . .
C7 N1 C14 K1 -97.2(2) . .
Y1 N1 C14 K1 142.88(16) . .
N4 C13 C14 N1 58.7(4) . .
O1B K1 C14 N1 -170.9(4) . .
O1A K1 C14 N1 -158.2(3) . .
C5 K1 C14 N1 -81.8(4) 2_655 .
C2 K1 C14 N1 93.8(2) . .
C1 K1 C14 N1 119.04(19) . .
C6 K1 C14 N1 -117.0(2) 2_655 .
C7 K1 C14 N1 36.61(16) . .
C4 K1 C14 N1 -42.8(3) 2_655 .
C3 K1 C14 N1 70.4(2) . .
O1B K1 O1A C20A -157(5) . .
N1 K1 O1A C20A 92.2(18) . .
C5 K1 O1A C20A -56.7(18) 2_655 .
C2 K1 O1A C20A -158.3(17) . .
C14 K1 O1A C20A 102.3(18) . .
C1 K1 O1A C20A -144.9(18) . .
C6 K1 O1A C20A -52.1(17) 2_655 .
C7 K1 O1A C20A 113.8(17) . .
C4 K1 O1A C20A -39.2(19) 2_655 .
C3 K1 O1A C20A -148.5(15) . .
O1B K1 O1A C17A 12(2) . .
N1 K1 O1A C17A -98.5(14) . .
C5 K1 O1A C17A 112.7(14) 2_655 .
C2 K1 O1A C17A 11.0(15) . .
C14 K1 O1A C17A -88.3(14) . .
C1 K1 O1A C17A 24.5(14) . .
C6 K1 O1A C17A 117.3(14) 2_655 .
C7 K1 O1A C17A -76.8(14) . .
C4 K1 O1A C17A 130.2(13) 2_655 .
C3 K1 O1A C17A 20.8(17) . .
O1B K1 O1A C19A -106(4) . .
N1 K1 O1A C19A 143.6(16) . .
C5 K1 O1A C19A -5.3(16) 2_655 .
C2 K1 O1A C19A -106.9(15) . .
C14 K1 O1A C19A 153.7(16) . .
C1 K1 O1A C19A -93.5(16) . .
C6 K1 O1A C19A -0.7(15) 2_655 .
C7 K1 O1A C19A 165.2(15) . .
C4 K1 O1A C19A 12.2(17) 2_655 .
C3 K1 O1A C19A -97.1(15) . .
C20A O1A C17A C18A 36(2) . .
C19A O1A C17A C18A 13.4(18) . .
K1 O1A C17A C18A -134.3(15) . .
O1A C17A C18A C19A -16(2) . .
C17A C18A C19A C20A 0(3) . .
C17A C18A C19A O1A 12.3(16) . .
C17A O1A C19A C20A 148(2) . .
K1 O1A C19A C20A -85(2) . .
C20A O1A C19A C18A -161(3) . .
C17A O1A C19A C18A -13.0(17) . .
K1 O1A C19A C18A 114.0(17) . .
C17A O1A C20A C19A -37(2) . .
K1 O1A C20A C19A 132.3(16) . .
C18A C19A C20A O1A 21(3) . .
N1 K1 O1B C17B 4(2) . .
O1A K1 O1B C17B -68(4) . .
C5 K1 O1B C17B -150(2) 2_655 .
C2 K1 O1B C17B 111(2) . .
C14 K1 O1B C17B 9(2) . .
C1 K1 O1B C17B 125(2) . .
C6 K1 O1B C17B -140(2) 2_655 .
C7 K1 O1B C17B 30(3) . .
C4 K1 O1B C17B -137(2) 2_655 .
C3 K1 O1B C17B 120(2) . .
N1 K1 O1B C20B -162.7(11) . .
O1A K1 O1B C20B 125(4) . .
C5 K1 O1B C20B 43.4(12) 2_655 .
C2 K1 O1B C20B -55.9(12) . .
C14 K1 O1B C20B -158.3(12) . .
C1 K1 O1B C20B -42.2(11) . .
C6 K1 O1B C20B 53.1(11) 2_655 .
C7 K1 O1B C20B -137.5(11) . .
C4 K1 O1B C20B 56.5(13) 2_655 .
C3 K1 O1B C20B -47.4(13) . .
C20B O1B C17B C18B -31(2) . .
K1 O1B C17B C18B 160.7(14) . .
O1B C17B C18B C19B 4(3) . .
C17B C18B C19B C20B 26(2) . .
C18B C19B C20B O1B -46.2(19) . .
C17B O1B C20B C19B 52(2) . .
K1 O1B C20B C19B -136.6(16) . .
