#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:59:16 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179909 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/05/7020553.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_7020553
loop_
_publ_author_name
'Leeland, James W.'
'Finn, Colin'
'Escuyer, Bérengère'
'Kawaguchi, Hiroyuki'
'Nichol, Gary S.'
'Slawin, Alexandra M. Z.'
'Love, Jason B.'
_publ_section_title
;
 Synthesis and structures of transition metal pacman complexes of
 heteroditopic Schiff-base pyrrole macrocycles.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13815
_journal_page_last               13831
_journal_paper_doi               10.1039/c2dt31850d
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C35 H40 K2 N4 O5 C6H6 C6H6'
_chemical_formula_sum            'C47 H52 K2 N4 O5'
_chemical_formula_weight         831.13
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 117.565(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.9201(7)
_cell_length_b                   20.8977(11)
_cell_length_c                   15.4577(8)
_cell_measurement_reflns_used    8764
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      1.8
_cell_volume                     4272.6(4)
_computing_cell_refinement       'SAINT (Siemans, 1995)'
_computing_data_collection       'SMART (Siemans, 1993)'
_computing_data_reduction        'SAINT (Siemans, 1995)'
_computing_molecular_graphics    'ORTEP (Farrugia, 2008)'
_computing_publication_material  'enCIFer (Allen et al., 2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-92 (Giacovazzo, 1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'omega and phi scans'
_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  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            42106
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.273
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.880
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         8764
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0718
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0805P)²+4.8986P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1750
_refine_ls_wR_factor_ref         0.1845
_reflns_number_gt                7237
_reflns_number_total             8764
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c2dt31850d.txt
_cod_data_source_block           jl9017_K2(LP)
_cod_original_cell_volume        4272.5(4)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7020553
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C01 C 0.7365(2) 0.17875(16) 0.7433(2) 0.0318(6) Uani 1 1 d .
H023 H 0.6710 0.1601 0.7152 0.038 Uiso 1 1 calc R
C02 C 0.8210(2) 0.13717(14) 0.7898(2) 0.0283(6) Uani 1 1 d .
C03 C 0.8187(2) 0.07057(15) 0.8003(2) 0.0336(7) Uani 1 1 d .
H032 H 0.7605 0.0440 0.7761 0.040 Uiso 1 1 calc R
C04 C 0.9182(2) 0.05148(14) 0.8530(2) 0.0310(6) Uani 1 1 d .
H026 H 0.9422 0.0092 0.8727 0.037 Uiso 1 1 calc R
C05 C 0.9770(2) 0.10748(13) 0.87146(18) 0.0230(5) Uani 1 1 d .
C06 C 1.0914(2) 0.11447(13) 0.92419(19) 0.0241(6) Uani 1 1 d .
C07 C 1.1228(2) 0.15618(13) 1.01634(19) 0.0273(6) Uani 1 1 d .
H02C H 1.1965 0.1641 1.0461 0.033 Uiso 1 1 calc R
H02D H 1.0883 0.1981 0.9965 0.033 Uiso 1 1 calc R
C08 C 1.0982(2) 0.12657(15) 1.0932(2) 0.0344(7) Uani 1 1 d .
H03E H 1.0274 0.1127 1.0623 0.052 Uiso 1 1 calc R
H03F H 1.1091 0.1584 1.1437 0.052 Uiso 1 1 calc R
H03G H 1.1423 0.0896 1.1230 0.052 Uiso 1 1 calc R
C09 C 1.1401(2) 0.04704(13) 0.9506(2) 0.0287(6) Uani 1 1 d .
H02A H 1.1121 0.0242 0.9889 0.034 Uiso 1 1 calc R
H02B H 1.1204 0.0227 0.8895 0.034 Uiso 1 1 calc R
C10 C 1.2542(2) 0.04694(16) 1.0083(2) 0.0389(7) Uani 1 1 d .
H04A H 1.2830 0.0701 0.9718 0.058 Uiso 1 1 calc R
H04B H 1.2789 0.0027 1.0190 0.058 Uiso 1 1 calc R
H04C H 1.2747 0.0679 1.0713 0.058 Uiso 1 1 calc R
C11 C 1.12283(19) 0.14780(13) 0.85490(19) 0.0231(5) Uani 1 1 d .
C12 C 1.1765(2) 0.20592(13) 0.8677(2) 0.0276(6) Uani 1 1 d .
H018 H 1.2050 0.2318 0.9246 0.033 Uiso 1 1 calc R
C13 C 1.1792(2) 0.21740(14) 0.7809(2) 0.0294(6) Uani 1 1 d .
H016 H 1.2096 0.2528 0.7660 0.035 Uiso 1 1 calc R
C14 C 1.1276(2) 0.16595(13) 0.71923(19) 0.0250(6) Uani 1 1 d .
C15 C 1.1094(2) 0.15744(14) 0.6209(2) 0.0266(6) Uani 1 1 d .
H013 H 1.1382 0.1873 0.5946 0.032 Uiso 1 1 calc R
C16 C 1.0457(2) 0.10554(13) 0.4708(2) 0.0283(6) Uani 1 1 d .
C17 C 1.1179(2) 0.12615(15) 0.4433(2) 0.0340(7) Uani 1 1 d .
H22 H 1.1763 0.1482 0.4894 0.041 Uiso 1 1 calc R
C18 C 1.1061(3) 0.11504(16) 0.3493(2) 0.0400(8) Uani 1 1 d .
H23 H 1.1563 0.1291 0.3320 0.048 Uiso 1 1 calc R
C19 C 1.0214(3) 0.08371(16) 0.2822(2) 0.0429(8) Uani 1 1 d .
H24 H 1.0131 0.0761 0.2183 0.052 Uiso 1 1 calc R
C20 C 0.9477(3) 0.06302(15) 0.3069(2) 0.0401(8) Uani 1 1 d .
H25 H 0.8889 0.0420 0.2597 0.048 Uiso 1 1 calc R
C21 C 0.9601(2) 0.07317(13) 0.4008(2) 0.0305(6) Uani 1 1 d .
C22 C 0.7983(2) 0.02771(16) 0.3588(2) 0.0381(7) Uani 1 1 d .
H03C H 0.8110 -0.0091 0.3255 0.046 Uiso 1 1 calc R
H03D H 0.7606 0.0607 0.3093 0.046 Uiso 1 1 calc R
C23 C 0.7384(3) 0.00656(16) 0.4099(2) 0.0405(8) Uani 1 1 d .
H03H H 0.6693 -0.0051 0.3601 0.049 Uiso 1 1 calc R
H03I H 0.7703 -0.0323 0.4485 0.049 Uiso 1 1 calc R
C24 C 0.6636(3) 0.10433(19) 0.4246(3) 0.0476(9) Uani 1 1 d .
H04D H 0.5928 0.0899 0.4004 0.057 Uiso 1 1 calc R
H04E H 0.6726 0.1192 0.3683 0.057 Uiso 1 1 calc R
C25 C 0.6872(3) 0.15739(19) 0.4975(3) 0.0500(9) Uani 1 1 d .
H02E H 0.6391 0.1930 0.4663 0.060 Uiso 1 1 calc R
H02F H 0.6770 0.1416 0.5526 0.060 Uiso 1 1 calc R
C26 C 0.8037(3) 0.21308(17) 0.4614(3) 0.0468(9) Uani 1 1 d .
H04J H 0.7429 0.2381 0.4184 0.056 Uiso 1 1 calc R
H04K H 0.8163 0.1812 0.4209 0.056 Uiso 1 1 calc R
C27 C 0.8908(3) 0.25584(19) 0.5082(3) 0.0497(9) Uani 1 1 d .
C28 C 0.8191(3) 0.35674(18) 0.5269(3) 0.0519(9) Uani 1 1 d .
H04F H 0.8137 0.3633 0.4612 0.062 Uiso 1 1 calc R
H04G H 0.8512 0.3954 0.5662 0.062 Uiso 1 1 calc R
C29 C 0.7165(3) 0.34996(19) 0.5175(3) 0.0552(10) Uani 1 1 d .
H04H H 0.6794 0.3910 0.4962 0.066 Uiso 1 1 calc R
H04I H 0.6784 0.3168 0.4684 0.066 Uiso 1 1 calc R
C30 C 0.6397(3) 0.31829(18) 0.6168(3) 0.0501(9) Uani 1 1 d .
C31 C 0.5471(3) 0.3456(2) 0.5572(4) 0.0730(13) Uani 1 1 d .
H052 H 0.5402 0.3744 0.5069 0.088 Uiso 1 1 calc R
C32 C 0.4643(4) 0.3308(2) 0.5711(4) 0.0813(15) Uani 1 1 d .
H049 H 0.4003 0.3489 0.5292 0.098 Uiso 1 1 calc R
C33 C 0.4733(3) 0.2907(2) 0.6438(4) 0.0738(13) Uani 1 1 d .
H054 H 0.4169 0.2825 0.6550 0.089 Uiso 1 1 calc R
C34 C 0.5662(3) 0.2619(2) 0.7019(3) 0.0529(9) Uani 1 1 d .
H040 H 0.5724 0.2339 0.7528 0.063 Uiso 1 1 calc R
C35 C 0.6499(3) 0.27287(17) 0.6873(2) 0.0414(8) Uani 1 1 d .
C36 C 0.5740(3) 0.8531(2) 0.5079(3) 0.111(2) Uani 1 1 d GD
H201 H 0.5515 0.8301 0.4485 0.134 Uiso 1 1 calc R
C37 C 0.5942(3) 0.82097(15) 0.5937(4) 0.106(2) Uani 1 1 d GD
H206 H 0.5856 0.7759 0.5930 0.127 Uiso 1 1 calc R
C38 C 0.6271(3) 0.8547(2) 0.6806(3) 0.0907(17) Uani 1 1 d GD
H205 H 0.6410 0.8328 0.7392 0.109 Uiso 1 1 calc R
C39 C 0.6398(3) 0.92069(19) 0.6816(2) 0.0876(16) Uani 1 1 d GD
H204 H 0.6622 0.9438 0.7410 0.105 Uiso 1 1 calc R
C40 C 0.6195(3) 0.95286(15) 0.5958(3) 0.0927(17) Uani 1 1 d GD
H203 H 0.6282 0.9979 0.5965 0.111 Uiso 1 1 calc R
C41 C 0.5866(3) 0.9191(2) 0.5089(2) 0.1005(19) Uani 1 1 d GD
H202 H 0.5728 0.9411 0.4503 0.121 Uiso 1 1 calc R
C42 C 0.5216(3) 0.8966(2) 0.2389(3) 0.0642(11) Uani 1 1 d .
H050 H 0.4970 0.8710 0.2742 0.077 Uiso 1 1 calc R
C43 C 0.4758(3) 0.9538(2) 0.1985(3) 0.0608(11) Uani 1 1 d .
H048 H 0.4176 0.9669 0.2039 0.073 Uiso 1 1 calc R
C44 C 0.5131(3) 0.9920(2) 0.1507(3) 0.0582(10) Uani 1 1 d .
H051 H 0.4822 1.0320 0.1246 0.070 Uiso 1 1 calc R
C45 C 0.5954(3) 0.9720(2) 0.1406(3) 0.0526(9) Uani 1 1 d .
H039 H 0.6216 0.9984 0.1075 0.063 Uiso 1 1 calc R
C46 C 0.6404(3) 0.9138(2) 0.1783(3) 0.0513(9) Uani 1 1 d .
H033 H 0.6965 0.8997 0.1701 0.062 Uiso 1 1 calc R
C47 C 0.6039(3) 0.8768(2) 0.2274(3) 0.0583(10) Uani 1 1 d .
H038 H 0.6352 0.8370 0.2540 0.070 Uiso 1 1 calc R
N1 N 0.74225(18) 0.23998(13) 0.73658(17) 0.0327(6) Uani 1 1 d .
N2 N 0.91927(17) 0.15897(11) 0.83369(16) 0.0247(5) Uani 1 1 d .
N3 N 1.09387(17) 0.12356(11) 0.76579(15) 0.0241(5) Uani 1 1 d .
N4 N 1.05566(17) 0.11110(11) 0.56550(16) 0.0271(5) Uani 1 1 d .
O1 O 0.89202(16) 0.05329(10) 0.43150(14) 0.0343(5) Uani 1 1 d .
O2 O 0.73121(16) 0.05368(10) 0.47300(15) 0.0366(5) Uani 1 1 d .
O3 O 0.78734(19) 0.18115(11) 0.53444(16) 0.0434(6) Uani 1 1 d .
O4 O 0.88154(18) 0.30373(11) 0.57061(16) 0.0442(6) Uani 1 1 d .
O5 O 0.7265(2) 0.33199(14) 0.61078(19) 0.0575(7) Uani 1 1 d .
K1 K 0.93396(6) 0.26858(4) 0.75073(5) 0.0443(2) Uani 1 1 d .
K2 K 0.91508(5) 0.07242(3) 0.63424(5) 0.03534(18) Uani 1 1 d .
H03A H 0.954(3) 0.2279(17) 0.551(3) 0.042 Uiso 1 1 d .
H03B H 0.898(3) 0.2778(17) 0.458(3) 0.042 Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 C01 C02 124.8(3) . .
N1 C01 K1 51.32(15) . .
C02 C01 K1 76.82(17) . .
N1 C01 H023 117.6 . .
C02 C01 H023 117.6 . .
K1 C01 H023 156.9 . .
N2 C02 C03 110.4(3) . .
N2 C02 C01 122.7(3) . .
C03 C02 C01 127.0(3) . .
N2 C02 K1 47.29(13) . .
C03 C02 K1 149.0(2) . .
C01 C02 K1 79.29(17) . .
C04 C03 C02 106.1(3) . .
C04 C03 K2 74.89(17) . .
C02 C03 K2 82.16(17) . .
C04 C03 H032 126.9 . .
C02 C03 H032 126.9 . .
K2 C03 H032 109.3 . .
C03 C04 C05 106.2(3) . .
C03 C04 K2 81.94(17) . .
C05 C04 K2 79.34(15) . .
C03 C04 H026 126.9 . .
C05 C04 H026 126.9 . .
K2 C04 H026 105.7 . .
N2 C05 C04 111.4(2) . .
N2 C05 C06 119.7(2) . .
C04 C05 C06 128.9(2) . .
N2 C05 K2 84.50(14) . .
C04 C05 K2 76.75(15) . .
C06 C05 K2 105.96(15) . .
C05 C06 C11 107.5(2) . .
C05 C06 C07 109.6(2) . .
C11 C06 C07 109.2(2) . .
C05 C06 C09 109.1(2) . .
C11 C06 C09 110.0(2) . .
C07 C06 C09 111.4(2) . .
C08 C07 C06 114.1(2) . .
C08 C07 H02C 108.7 . .
C06 C07 H02C 108.7 . .
C08 C07 H02D 108.7 . .
C06 C07 H02D 108.7 . .
H02C C07 H02D 107.6 . .
C07 C08 H03E 109.5 . .
C07 C08 H03F 109.5 . .
H03E C08 H03F 109.5 . .
C07 C08 H03G 109.5 . .
H03E C08 H03G 109.5 . .
H03F C08 H03G 109.5 . .
C10 C09 C06 114.8(2) . .
C10 C09 H02A 108.6 . .
C06 C09 H02A 108.6 . .
C10 C09 H02B 108.6 . .
C06 C09 H02B 108.6 . .
H02A C09 H02B 107.5 . .
C09 C10 H04A 109.5 . .
C09 C10 H04B 109.5 . .
H04A C10 H04B 109.5 . .
C09 C10 H04C 109.5 . .
H04A C10 H04C 109.5 . .
H04B C10 H04C 109.5 . .
N3 C11 C12 111.1(2) . .
N3 C11 C06 119.6(2) . .
C12 C11 C06 129.2(2) . .
C13 C12 C11 106.4(2) . .
C13 C12 K1 85.42(17) . .
C11 C12 K1 82.22(16) . .
C13 C12 H018 126.8 . .
C11 C12 H018 126.8 . .
K1 C12 H018 100.3 . .
C12 C13 C14 105.8(2) . .
C12 C13 H016 127.1 . .
C14 C13 H016 127.1 . .
N3 C14 C13 110.8(2) . .
N3 C14 C15 122.8(2) . .
C13 C14 C15 126.3(3) . .
N3 C14 K2 48.36(13) . .
C13 C14 K2 144.57(19) . .
C15 C14 K2 80.46(16) . .
N4 C15 C14 123.5(2) . .
N4 C15 K2 51.76(14) . .
C14 C15 K2 75.75(15) . .
N4 C15 H013 118.2 . .
C14 C15 H013 118.2 . .
K2 C15 H013 156.1 . .
C17 C16 N4 124.5(3) . .
C17 C16 C21 117.9(3) . .
N4 C16 C21 117.5(2) . .
C16 C17 C18 121.4(3) . .
C16 C17 H22 119.3 . .
C18 C17 H22 119.3 . .
C19 C18 C17 119.5(3) . .
C19 C18 K1 76.0(2) . 4_565
C17 C18 K1 93.05(19) . 4_565
C19 C18 H23 120.3 . .
C17 C18 H23 120.3 . .
K1 C18 H23 100.8 4_565 .
C18 C19 C20 120.6(3) . .
C18 C19 K1 80.11(19) . 4_565
C20 C19 K1 91.3(2) . 4_565
C18 C19 K2 99.7(2) . 3_756
C20 C19 K2 73.74(19) . 3_756
K1 C19 K2 162.65(11) 4_565 3_756
C18 C19 H24 119.7 . .
C20 C19 H24 119.7 . .
K1 C19 H24 98.7 4_565 .
K2 C19 H24 96.4 3_756 .
C19 C20 C21 120.0(3) . .
C19 C20 K2 82.9(2) . 3_756
C21 C20 K2 94.3(2) . 3_756
C19 C20 H25 120.0 . .
C21 C20 H25 120.0 . .
K2 C20 H25 92.8 3_756 .
O1 C21 C20 123.6(3) . .
O1 C21 C16 115.7(2) . .
C20 C21 C16 120.7(3) . .
O1 C22 C23 107.3(2) . .
O1 C22 H03C 110.2 . .
C23 C22 H03C 110.2 . .
O1 C22 H03D 110.2 . .
C23 C22 H03D 110.2 . .
H03C C22 H03D 108.5 . .
O2 C23 C22 114.0(3) . .
O2 C23 K2 46.76(13) . .
C22 C23 K2 92.66(18) . .
O2 C23 H03H 108.7 . .
C22 C23 H03H 108.7 . .
K2 C23 H03H 153.8 . .
O2 C23 H03I 108.7 . .
C22 C23 H03I 108.7 . .
K2 C23 H03I 78.2 . .
H03H C23 H03I 107.6 . .
O2 C24 C25 107.1(3) . .
O2 C24 H04D 110.3 . .
C25 C24 H04D 110.3 . .
O2 C24 H04E 110.3 . .
C25 C24 H04E 110.3 . .
H04D C24 H04E 108.6 . .
O3 C25 C24 113.5(3) . .
O3 C25 K2 52.70(16) . .
C24 C25 K2 84.5(2) . .
O3 C25 H02E 108.9 . .
C24 C25 H02E 108.9 . .
K2 C25 H02E 161.3 . .
O3 C25 H02F 108.9 . .
C24 C25 H02F 108.9 . .
K2 C25 H02F 78.9 . .
H02E C25 H02F 107.7 . .
O3 C26 C27 109.4(3) . .
O3 C26 H04J 109.8 . .
C27 C26 H04J 109.8 . .
O3 C26 H04K 109.8 . .
C27 C26 H04K 109.8 . .
H04J C26 H04K 108.2 . .
O4 C27 C26 114.6(3) . .
O4 C27 K1 42.14(15) . .
C26 C27 K1 104.9(2) . .
O4 C27 H03A 107.9(19) . .
C26 C27 H03A 107.9(19) . .
K1 C27 H03A 72.9(19) . .
O4 C27 H03B 107(2) . .
C26 C27 H03B 108(2) . .
K1 C27 H03B 143(2) . .
H03A C27 H03B 112(3) . .
O4 C28 C29 113.5(3) . .
O4 C28 H04F 108.9 . .
C29 C28 H04F 108.9 . .
O4 C28 H04G 108.9 . .
C29 C28 H04G 108.9 . .
H04F C28 H04G 107.7 . .
O5 C29 C28 107.9(3) . .
O5 C29 H04H 110.1 . .
C28 C29 H04H 110.1 . .
O5 C29 H04I 110.1 . .
C28 C29 H04I 110.1 . .
H04H C29 H04I 108.4 . .
O5 C30 C31 123.6(4) . .
O5 C30 C35 115.3(3) . .
C31 C30 C35 121.0(4) . .
C30 C31 C32 119.5(5) . .
C30 C31 H052 120.2 . .
C32 C31 H052 120.2 . .
C33 C32 C31 121.0(4) . .
C33 C32 H049 119.5 . .
C31 C32 H049 119.5 . .
C32 C33 C34 119.2(4) . .
C32 C33 H054 120.4 . .
C34 C33 H054 120.4 . .
C35 C34 C33 121.8(4) . .
C35 C34 H040 119.1 . .
C33 C34 H040 119.1 . .
C34 C35 C30 117.2(3) . .
C34 C35 N1 124.1(3) . .
C30 C35 N1 118.7(3) . .
C37 C36 C41 120.0 . .
C37 C36 H201 120.0 . .
C41 C36 H201 120.0 . .
C38 C37 C36 120.0 . .
C38 C37 H206 120.0 . .
C36 C37 H206 120.0 . .
C37 C38 C39 120.0 . .
C37 C38 H205 120.0 . .
C39 C38 H205 120.0 . .
C38 C39 C40 120.0 . .
C38 C39 H204 120.0 . .
C40 C39 H204 120.0 . .
C39 C40 C41 120.0 . .
C39 C40 H203 120.0 . .
C41 C40 H203 120.0 . .
C40 C41 C36 120.0 . .
C40 C41 H202 120.0 . .
C36 C41 H202 120.0 . .
C43 C42 C47 119.1(4) . .
C43 C42 H050 120.5 . .
C47 C42 H050 120.5 . .
C44 C43 C42 120.7(4) . .
C44 C43 H048 119.6 . .
C42 C43 H048 119.6 . .
C43 C44 C45 119.5(4) . .
C43 C44 H051 120.2 . .
C45 C44 H051 120.2 . .
C44 C45 C46 120.4(4) . .
C44 C45 H039 119.8 . .
C46 C45 H039 119.8 . .
C47 C46 C45 119.6(4) . .
C47 C46 H033 120.2 . .
C45 C46 H033 120.2 . .
C46 C47 C42 120.7(4) . .
C46 C47 H038 119.7 . .
C42 C47 H038 119.7 . .
C01 N1 C35 116.3(3) . .
C01 N1 K1 107.83(18) . .
C35 N1 K1 129.8(2) . .
C05 N2 C02 105.9(2) . .
C05 N2 K1 136.00(18) . .
C02 N2 K1 110.54(17) . .
C11 N3 C14 105.8(2) . .
C11 N3 K2 131.10(17) . .
C14 N3 K2 109.40(16) . .
C15 N4 C16 119.0(2) . .
C15 N4 K2 107.48(17) . .
C16 N4 K2 128.20(18) . .
C21 O1 C22 116.9(2) . .
C21 O1 K2 124.98(16) . .
C22 O1 K2 117.78(17) . .
C24 O2 C23 114.6(2) . .
C24 O2 K2 122.77(19) . .
C23 O2 K2 111.05(18) . .
C25 O3 C26 112.3(3) . .
C25 O3 K2 104.45(19) . .
C26 O3 K2 118.4(2) . .
C28 O4 C27 118.3(3) . .
C28 O4 K1 122.5(2) . .
C27 O4 K1 116.2(2) . .
C30 O5 C29 117.5(3) . .
C30 O5 K1 121.8(2) . .
C29 O5 K1 114.6(2) . .
O4 K1 N2 134.09(8) . .
O4 K1 N1 100.53(8) . .
N2 K1 N1 63.48(7) . .
O4 K1 O5 55.60(7) . .
N2 K1 O5 114.70(7) . .
N1 K1 O5 52.82(7) . .
O4 K1 C19 78.33(8) . 4_566
N2 K1 C19 147.43(8) . 4_566
N1 K1 C19 121.72(9) . 4_566
O5 K1 C19 84.43(9) . 4_566
O4 K1 C18 93.93(8) . 4_566
N2 K1 C18 128.15(8) . 4_566
N1 K1 C18 136.37(8) . 4_566
O5 K1 C18 108.16(9) . 4_566
C19 K1 C18 23.86(9) 4_566 4_566
O4 K1 C02 118.88(7) . .
N2 K1 C02 22.17(7) . .
N1 K1 C02 44.00(7) . .
O5 K1 C02 92.94(7) . .
C19 K1 C02 156.82(8) 4_566 .
C18 K1 C02 147.16(8) 4_566 .
O4 K1 C01 106.64(7) . .
N2 K1 C01 45.10(7) . .
N1 K1 C01 20.84(7) . .
O5 K1 C01 69.61(7) . .
C19 K1 C01 141.94(8) 4_566 .
C18 K1 C01 150.90(7) 4_566 .
C02 K1 C01 23.89(7) . .
O4 K1 C12 112.67(8) . .
N2 K1 C12 74.03(7) . .
N1 K1 C12 137.25(7) . .
O5 K1 C12 168.17(7) . .
C19 K1 C12 91.74(8) 4_566 .
C18 K1 C12 68.97(8) 4_566 .
C02 K1 C12 94.92(7) . .
C01 K1 C12 118.76(7) . .
O4 K1 C27 21.61(8) . .
N2 K1 C27 115.52(9) . .
N1 K1 C27 102.85(9) . .
O5 K1 C27 70.14(8) . .
C19 K1 C27 95.33(9) 4_566 .
C18 K1 C27 105.30(9) 4_566 .
C02 K1 C27 105.45(8) . .
C01 K1 C27 101.06(8) . .
C12 K1 C27 99.17(8) . .
N3 K2 O2 163.14(7) . .
N3 K2 N4 62.20(7) . .
O2 K2 N4 107.33(7) . .
N3 K2 O3 105.39(7) . .
O2 K2 O3 59.76(7) . .
N4 K2 O3 89.73(7) . .
N3 K2 O1 115.49(6) . .
O2 K2 O1 56.86(6) . .
N4 K2 O1 53.45(6) . .
O3 K2 O1 79.67(6) . .
N3 K2 C20 82.21(8) . 3_756
O2 K2 C20 110.64(8) . 3_756
N4 K2 C20 83.09(8) . 3_756
O3 K2 C20 165.69(7) . 3_756
O1 K2 C20 86.11(7) . 3_756
N3 K2 C04 75.43(7) . .
O2 K2 C04 115.68(7) . .
N4 K2 C04 136.94(7) . .
O3 K2 C04 109.47(7) . .
O1 K2 C04 164.11(7) . .
C20 K2 C04 84.01(7) 3_756 .
N3 K2 C05 55.13(6) . .
O2 K2 C05 131.57(7) . .
N4 K2 C05 117.07(7) . .
O3 K2 C05 100.78(7) . .
O1 K2 C05 170.50(6) . .
C20 K2 C05 93.52(7) 3_756 .
C04 K2 C05 23.91(7) . .
N3 K2 C14 22.24(6) . .
O2 K2 C14 141.86(7) . .
N4 K2 C14 43.66(6) . .
O3 K2 C14 91.18(7) . .
O1 K2 C14 96.56(6) . .
C20 K2 C14 92.12(8) 3_756 .
C04 K2 C14 96.21(7) . .
C05 K2 C14 73.96(6) . .
N3 K2 C03 92.87(7) . .
O2 K2 C03 95.03(7) . .
N4 K2 C03 154.08(7) . .
O3 K2 C03 90.40(7) . .
O1 K2 C03 151.48(7) . .
C20 K2 C03 101.47(8) 3_756 .
C04 K2 C03 23.17(7) . .
C05 K2 C03 37.76(7) . .
C14 K2 C03 110.42(7) . .
N3 K2 C19 94.97(8) . 3_756
O2 K2 C19 100.92(8) . 3_756
N4 K2 C19 106.35(8) . 3_756
O3 K2 C19 158.42(8) . 3_756
O1 K2 C19 98.18(7) . 3_756
C20 K2 C19 23.36(8) 3_756 3_756
C04 K2 C19 68.43(7) . 3_756
C05 K2 C19 84.87(7) . 3_756
C14 K2 C19 110.37(8) . 3_756
C03 K2 C19 81.36(7) . 3_756
N3 K2 C15 44.62(6) . .
O2 K2 C15 121.80(7) . .
N4 K2 C15 20.75(7) . .
O3 K2 C15 85.94(7) . .
O1 K2 C15 72.80(6) . .
C20 K2 C15 91.50(8) 3_756 .
C04 K2 C15 119.80(7) . .
C05 K2 C15 97.74(7) . .
C14 K2 C15 23.79(6) . .
C03 K2 C15 133.55(7) . .
C19 K2 C15 114.15(8) 3_756 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C01 N1 1.290(4) .
C01 C02 1.422(4) .
C01 K1 3.451(3) .
C01 H023 0.9500 .
C02 N2 1.378(4) .
C02 C03 1.403(4) .
C02 K1 3.419(3) .
C03 C04 1.381(4) .
C03 K2 3.475(3) .
C03 H032 0.9500 .
C04 C05 1.411(4) .
C04 K2 3.388(3) .
C04 H026 0.9500 .
C05 N2 1.333(3) .
C05 C06 1.520(4) .
C05 K2 3.420(3) .
C06 C11 1.522(4) .
C06 C07 1.546(4) .
C06 C09 1.551(4) .
C07 C08 1.528(4) .
C07 H02C 0.9900 .
C07 H02D 0.9900 .
C08 H03E 0.9800 .
C08 H03F 0.9800 .
C08 H03G 0.9800 .
C09 C10 1.512(4) .
C09 H02A 0.9900 .
C09 H02B 0.9900 .
C10 H04A 0.9800 .
C10 H04B 0.9800 .
C10 H04C 0.9800 .
C11 N3 1.338(3) .
C11 C12 1.418(4) .
C12 C13 1.381(4) .
C12 K1 3.468(3) .
C12 H018 0.9500 .
C13 C14 1.407(4) .
C13 H016 0.9500 .
C14 N3 1.375(3) .
C14 C15 1.426(4) .
C14 K2 3.427(3) .
C15 N4 1.296(4) .
C15 K2 3.487(3) .
C15 H013 0.9500 .
C16 C17 1.398(4) .
C16 N4 1.405(3) .
C16 C21 1.407(4) .
C17 C18 1.401(4) .
C17 H22 0.9500 .
C18 C19 1.375(5) .
C18 K1 3.348(3) 4_565
C18 H23 0.9500 .
C19 C20 1.389(5) .
C19 K1 3.298(3) 4_565
C19 K2 3.476(3) 3_756
C19 H24 0.9500 .
C20 C21 1.393(4) .
C20 K2 3.362(3) 3_756
C20 H25 0.9500 .
C21 O1 1.369(4) .
C22 O1 1.431(4) .
C22 C23 1.508(5) .
C22 H03C 0.9900 .
C22 H03D 0.9900 .
C23 O2 1.425(4) .
C23 K2 3.523(3) .
C23 H03H 0.9900 .
C23 H03I 0.9900 .
C24 O2 1.414(4) .
C24 C25 1.502(5) .
C24 H04D 0.9900 .
C24 H04E 0.9900 .
C25 O3 1.419(4) .
C25 K2 3.539(4) .
C25 H02E 0.9900 .
C25 H02F 0.9900 .
C26 O3 1.427(4) .
C26 C27 1.463(6) .
C26 H04J 0.9900 .
C26 H04K 0.9900 .
C27 O4 1.441(5) .
C27 K1 3.509(4) .
C27 H03A 1.04(4) .
C27 H03B 0.95(4) .
C28 O4 1.403(4) .
C28 C29 1.476(6) .
C28 H04F 0.9900 .
C28 H04G 0.9900 .
C29 O5 1.429(4) .
C29 H04H 0.9900 .
C29 H04I 0.9900 .
C30 O5 1.371(5) .
C30 C31 1.380(5) .
C30 C35 1.400(5) .
C31 C32 1.383(7) .
C31 H052 0.9500 .
C32 C33 1.357(7) .
C32 H049 0.9500 .
C33 C34 1.392(6) .
C33 H054 0.9500 .
C34 C35 1.387(5) .
C34 H040 0.9500 .
C35 N1 1.407(4) .
C36 C37 1.3900 .
C36 C41 1.3900 .
C36 H201 0.9500 .
C37 C38 1.3900 .
C37 H206 0.9500 .
C38 C39 1.3900 .
C38 H205 0.9500 .
C39 C40 1.3900 .
C39 H204 0.9500 .
C40 C41 1.3900 .
C40 H203 0.9500 .
C41 H202 0.9500 .
C42 C43 1.375(6) .
C42 C47 1.382(6) .
C42 H050 0.9500 .
C43 C44 1.370(6) .
C43 H048 0.9500 .
C44 C45 1.372(5) .
C44 H051 0.9500 .
C45 C46 1.381(6) .
C45 H039 0.9500 .
C46 C47 1.361(6) .
C46 H033 0.9500 .
C47 H038 0.9500 .
N1 K1 2.830(3) .
N2 K1 2.683(2) .
N3 K2 2.715(2) .
N4 K2 2.871(2) .
O1 K2 3.017(2) .
O2 K2 2.750(2) .
O3 K2 2.908(2) .
O4 K1 2.625(2) .
O5 K1 3.134(3) .
K1 C19 3.298(3) 4_566
K1 C18 3.348(3) 4_566
K2 C20 3.362(3) 3_756
K2 C19 3.476(3) 3_756
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
N1 C01 C02 N2 0.5(4) . .
K1 C01 C02 N2 19.8(2) . .
N1 C01 C02 C03 179.0(3) . .
K1 C01 C02 C03 -161.7(3) . .
N1 C01 C02 K1 -19.3(3) . .
N2 C02 C03 C04 0.7(3) . .
C01 C02 C03 C04 -178.0(3) . .
K1 C02 C03 C04 38.9(5) . .
N2 C02 C03 K2 -70.97(19) . .
C01 C02 C03 K2 110.3(3) . .
K1 C02 C03 K2 -32.8(4) . .
C02 C03 C04 C05 -0.6(3) . .
K2 C03 C04 C05 76.37(19) . .
C02 C03 C04 K2 -77.0(2) . .
C03 C04 C05 N2 0.3(3) . .
K2 C04 C05 N2 78.57(19) . .
C03 C04 C05 C06 -178.3(3) . .
K2 C04 C05 C06 -100.0(3) . .
C03 C04 C05 K2 -78.3(2) . .
N2 C05 C06 C11 -54.6(3) . .
C04 C05 C06 C11 123.8(3) . .
K2 C05 C06 C11 38.2(2) . .
N2 C05 C06 C07 64.0(3) . .
C04 C05 C06 C07 -117.5(3) . .
K2 C05 C06 C07 156.79(16) . .
N2 C05 C06 C09 -173.8(2) . .
C04 C05 C06 C09 4.6(4) . .
K2 C05 C06 C09 -81.1(2) . .
C05 C06 C07 C08 64.3(3) . .
C11 C06 C07 C08 -178.1(2) . .
C09 C06 C07 C08 -56.5(3) . .
C05 C06 C09 C10 -177.0(2) . .
C11 C06 C09 C10 65.3(3) . .
C07 C06 C09 C10 -56.0(3) . .
C05 C06 C11 N3 -54.2(3) . .
C07 C06 C11 N3 -173.1(2) . .
C09 C06 C11 N3 64.5(3) . .
C05 C06 C11 C12 121.7(3) . .
C07 C06 C11 C12 2.9(4) . .
C09 C06 C11 C12 -119.6(3) . .
N3 C11 C12 C13 0.5(3) . .
C06 C11 C12 C13 -175.7(3) . .
N3 C11 C12 K1 83.4(2) . .
C06 C11 C12 K1 -92.8(3) . .
C11 C12 C13 C14 -0.2(3) . .
K1 C12 C13 C14 -80.7(2) . .
C12 C13 C14 N3 -0.1(3) . .
C12 C13 C14 C15 178.9(3) . .
C12 C13 C14 K2 46.1(4) . .
N3 C14 C15 N4 3.5(4) . .
C13 C14 C15 N4 -175.4(3) . .
K2 C14 C15 N4 -20.9(3) . .
N3 C14 C15 K2 24.5(2) . .
C13 C14 C15 K2 -154.4(3) . .
N4 C16 C17 C18 175.5(3) . .
C21 C16 C17 C18 -0.1(4) . .
C16 C17 C18 C19 0.6(5) . .
C16 C17 C18 K1 76.2(3) . 4_565
C17 C18 C19 C20 -0.1(5) . .
K1 C18 C19 C20 -85.6(3) 4_565 .
C17 C18 C19 K1 85.5(3) . 4_565
C17 C18 C19 K2 -76.8(3) . 3_756
K1 C18 C19 K2 -162.39(11) 4_565 3_756
C18 C19 C20 C21 -0.9(5) . .
K1 C19 C20 C21 -80.2(3) 4_565 .
K2 C19 C20 C21 90.9(3) 3_756 .
C18 C19 C20 K2 -91.8(3) . 3_756
K1 C19 C20 K2 -171.11(9) 4_565 3_756
C19 C20 C21 O1 -178.8(3) . .
K2 C20 C21 O1 -94.5(3) 3_756 .
C19 C20 C21 C16 1.4(5) . .
K2 C20 C21 C16 85.7(3) 3_756 .
C17 C16 C21 O1 179.3(3) . .
N4 C16 C21 O1 3.4(4) . .
C17 C16 C21 C20 -0.9(4) . .
N4 C16 C21 C20 -176.8(3) . .
O1 C22 C23 O2 49.9(4) . .
O1 C22 C23 K2 6.8(2) . .
O2 C24 C25 O3 60.8(4) . .
O2 C24 C25 K2 15.6(2) . .
O3 C26 C27 O4 -58.4(4) . .
O3 C26 C27 K1 -14.7(3) . .
O4 C28 C29 O5 50.8(4) . .
O5 C30 C31 C32 -177.4(4) . .
C35 C30 C31 C32 3.9(7) . .
C30 C31 C32 C33 1.3(8) . .
C31 C32 C33 C34 -3.2(8) . .
C32 C33 C34 C35 -0.1(7) . .
C33 C34 C35 C30 5.0(6) . .
C33 C34 C35 N1 -172.9(4) . .
O5 C30 C35 C34 174.3(3) . .
C31 C30 C35 C34 -6.9(6) . .
O5 C30 C35 N1 -7.6(5) . .
C31 C30 C35 N1 171.1(4) . .
C41 C36 C37 C38 0.0 . .
C36 C37 C38 C39 0.0 . .
C37 C38 C39 C40 0.0 . .
C38 C39 C40 C41 0.0 . .
C39 C40 C41 C36 0.0 . .
C37 C36 C41 C40 0.0 . .
C47 C42 C43 C44 -2.4(7) . .
C42 C43 C44 C45 1.9(6) . .
C43 C44 C45 C46 0.0(6) . .
C44 C45 C46 C47 -1.3(6) . .
C45 C46 C47 C42 0.7(6) . .
C43 C42 C47 C46 1.1(6) . .
C02 C01 N1 C35 179.7(3) . .
K1 C01 N1 C35 155.4(3) . .
C02 C01 N1 K1 24.3(3) . .
C34 C35 N1 C01 44.9(4) . .
C30 C35 N1 C01 -132.9(3) . .
C34 C35 N1 K1 -166.1(3) . .
C30 C35 N1 K1 16.0(4) . .
C04 C05 N2 C02 0.2(3) . .
C06 C05 N2 C02 178.9(2) . .
K2 C05 N2 C02 73.60(17) . .
C04 C05 N2 K1 -145.0(2) . .
C06 C05 N2 K1 33.7(4) . .
K2 C05 N2 K1 -71.5(2) . .
C03 C02 N2 C05 -0.6(3) . .
C01 C02 N2 C05 178.2(2) . .
K1 C02 N2 C05 -154.9(2) . .
C03 C02 N2 K1 154.34(19) . .
C01 C02 N2 K1 -26.9(3) . .
C12 C11 N3 C14 -0.5(3) . .
C06 C11 N3 C14 176.1(2) . .
C12 C11 N3 K2 -135.4(2) . .
C06 C11 N3 K2 41.2(3) . .
C13 C14 N3 C11 0.4(3) . .
C15 C14 N3 C11 -178.6(2) . .
K2 C14 N3 C11 -145.5(2) . .
C13 C14 N3 K2 145.93(19) . .
C15 C14 N3 K2 -33.1(3) . .
C14 C15 N4 C16 -177.5(3) . .
K2 C15 N4 C16 156.4(3) . .
C14 C15 N4 K2 26.2(3) . .
C17 C16 N4 C15 28.6(4) . .
C21 C16 N4 C15 -155.8(3) . .
C17 C16 N4 K2 179.5(2) . .
C21 C16 N4 K2 -4.9(4) . .
C20 C21 O1 C22 -7.7(4) . .
C16 C21 O1 C22 172.2(3) . .
C20 C21 O1 K2 179.3(2) . .
C16 C21 O1 K2 -0.9(3) . .
C23 C22 O1 C21 177.5(3) . .
C23 C22 O1 K2 -8.9(3) . .
C25 C24 O2 C23 -164.1(3) . .
C25 C24 O2 K2 -24.2(4) . .
C22 C23 O2 C24 75.0(4) . .
K2 C23 O2 C24 144.5(3) . .
C22 C23 O2 K2 -69.5(3) . .
C24 C25 O3 C26 66.9(4) . .
K2 C25 O3 C26 129.5(3) . .
C24 C25 O3 K2 -62.6(3) . .
C27 C26 O3 C25 159.1(3) . .
C27 C26 O3 K2 -79.1(3) . .
C29 C28 O4 C27 96.8(4) . .
C29 C28 O4 K1 -63.1(4) . .
C26 C27 O4 C28 -76.0(4) . .
K1 C27 O4 C28 -161.1(4) . .
C26 C27 O4 K1 85.1(3) . .
C31 C30 O5 C29 -29.5(6) . .
C35 C30 O5 C29 149.3(3) . .
C31 C30 O5 K1 179.4(3) . .
C35 C30 O5 K1 -1.9(4) . .
C28 C29 O5 C30 -175.1(3) . .
C28 C29 O5 K1 -21.9(4) . .
C28 O4 K1 N2 125.0(2) . .
C27 O4 K1 N2 -35.2(3) . .
C28 O4 K1 N1 61.9(3) . .
C27 O4 K1 N1 -98.3(2) . .
C28 O4 K1 O5 32.6(2) . .
C27 O4 K1 O5 -127.6(3) . .
C28 O4 K1 C19 -58.6(3) . 4_566
C27 O4 K1 C19 141.2(2) . 4_566
C28 O4 K1 C18 -76.8(3) . 4_566
C27 O4 K1 C18 123.0(2) . 4_566
C28 O4 K1 C02 104.7(2) . .
C27 O4 K1 C02 -55.5(2) . .
C28 O4 K1 C01 82.4(3) . .
C27 O4 K1 C01 -77.8(2) . .
C28 O4 K1 C12 -145.6(2) . .
C27 O4 K1 C12 54.2(2) . .
C28 O4 K1 C27 160.2(4) . .
C05 N2 K1 O4 90.6(3) . .
C02 N2 K1 O4 -53.5(2) . .
C05 N2 K1 N1 169.1(3) . .
C02 N2 K1 N1 25.06(17) . .
C05 N2 K1 O5 155.7(2) . .
C02 N2 K1 O5 11.7(2) . .
C05 N2 K1 C19 -82.8(3) . 4_566
C02 N2 K1 C19 133.12(19) . 4_566
C05 N2 K1 C18 -61.4(3) . 4_566
C02 N2 K1 C18 154.59(16) . 4_566
C05 N2 K1 C02 144.0(3) . .
C05 N2 K1 C01 156.8(3) . .
C02 N2 K1 C01 12.80(16) . .
C05 N2 K1 C12 -15.7(2) . .
C02 N2 K1 C12 -159.78(18) . .
C05 N2 K1 C27 77.0(3) . .
C02 N2 K1 C27 -67.07(19) . .
C01 N1 K1 O4 109.29(19) . .
C35 N1 K1 O4 -41.7(3) . .
C01 N1 K1 N2 -24.99(17) . .
C35 N1 K1 N2 -175.9(3) . .
C01 N1 K1 O5 139.7(2) . .
C35 N1 K1 O5 -11.2(2) . .
C01 N1 K1 C19 -168.01(17) . 4_566
C35 N1 K1 C19 41.0(3) . 4_566
C01 N1 K1 C18 -143.49(18) . 4_566
C35 N1 K1 C18 65.6(3) . 4_566
C01 N1 K1 C02 -11.69(16) . .
C35 N1 K1 C02 -162.6(3) . .
C35 N1 K1 C01 -150.9(4) . .
C01 N1 K1 C12 -31.9(2) . .
C35 N1 K1 C12 177.2(2) . .
C01 N1 K1 C27 87.34(19) . .
C35 N1 K1 C27 -63.6(3) . .
C30 O5 K1 O4 149.0(3) . .
C29 O5 K1 O4 -2.9(2) . .
C30 O5 K1 N2 21.2(3) . .
C29 O5 K1 N2 -130.7(2) . .
C30 O5 K1 N1 6.2(2) . .
C29 O5 K1 N1 -145.8(3) . .
C30 O5 K1 C19 -131.3(3) . 4_566
C29 O5 K1 C19 76.7(2) . 4_566
C30 O5 K1 C18 -128.9(3) . 4_566
C29 O5 K1 C18 79.2(3) . 4_566
C30 O5 K1 C02 25.6(3) . .
C29 O5 K1 C02 -126.3(2) . .
C30 O5 K1 C01 20.4(3) . .
C29 O5 K1 C01 -131.6(3) . .
C30 O5 K1 C12 157.2(3) . .
C29 O5 K1 C12 5.2(5) . .
C30 O5 K1 C27 131.0(3) . .
C29 O5 K1 C27 -21.0(2) . .
N2 C02 K1 O4 138.78(17) . .
C03 C02 K1 O4 86.8(4) . .
C01 C02 K1 O4 -64.03(17) . .
C03 C02 K1 N2 -52.0(4) . .
C01 C02 K1 N2 157.2(3) . .
N2 C02 K1 N1 -146.9(2) . .
C03 C02 K1 N1 161.1(4) . .
C01 C02 K1 N1 10.26(14) . .
N2 C02 K1 O5 -169.37(18) . .
C03 C02 K1 O5 138.7(4) . .
C01 C02 K1 O5 -12.18(16) . .
N2 C02 K1 C19 -86.7(3) . 4_566
C03 C02 K1 C19 -138.7(4) . 4_566
C01 C02 K1 C19 70.5(3) . 4_566
N2 C02 K1 C18 -38.5(2) . 4_566
C03 C02 K1 C18 -90.4(4) . 4_566
C01 C02 K1 C18 118.73(19) . 4_566
N2 C02 K1 C01 -157.2(3) . .
C03 C02 K1 C01 150.8(5) . .
N2 C02 K1 C12 19.48(18) . .
C03 C02 K1 C12 -32.5(4) . .
C01 C02 K1 C12 176.68(16) . .
N2 C02 K1 C27 120.42(18) . .
C03 C02 K1 C27 68.5(4) . .
C01 C02 K1 C27 -82.38(17) . .
N1 C01 K1 O4 -75.59(19) . .
C02 C01 K1 O4 124.76(16) . .
N1 C01 K1 N2 147.7(2) . .
C02 C01 K1 N2 -11.92(14) . .
C02 C01 K1 N1 -159.7(3) . .
N1 C01 K1 O5 -33.33(18) . .
C02 C01 K1 O5 167.01(17) . .
N1 C01 K1 C19 16.7(2) . 4_566
C02 C01 K1 C19 -143.00(17) . 4_566
N1 C01 K1 C18 57.6(3) . 4_566
C02 C01 K1 C18 -102.1(2) . 4_566
N1 C01 K1 C02 159.7(3) . .
N1 C01 K1 C12 155.88(18) . .
C02 C01 K1 C12 -3.78(18) . .
N1 C01 K1 C27 -97.11(19) . .
C02 C01 K1 C27 103.23(16) . .
C13 C12 K1 O4 -0.10(19) . .
C11 C12 K1 O4 -107.34(16) . .
C13 C12 K1 N2 131.57(18) . .
C11 C12 K1 N2 24.33(15) . .
C13 C12 K1 N1 137.95(17) . .
C11 C12 K1 N1 30.7(2) . .
C13 C12 K1 O5 -7.4(5) . .
C11 C12 K1 O5 -114.6(4) . .
C13 C12 K1 C19 -78.17(17) . 4_566
C11 C12 K1 C19 174.59(16) . 4_566
C13 C12 K1 C18 -85.45(17) . 4_566
C11 C12 K1 C18 167.31(17) . 4_566
C13 C12 K1 C02 124.05(17) . .
C11 C12 K1 C02 16.81(16) . .
C13 C12 K1 C01 125.58(17) . .
C11 C12 K1 C01 18.34(18) . .
C13 C12 K1 C27 17.51(18) . .
C11 C12 K1 C27 -89.73(17) . .
C26 C27 K1 O4 -110.4(3) . .
O4 C27 K1 N2 152.7(2) . .
C26 C27 K1 N2 42.2(3) . .
O4 C27 K1 N1 86.2(2) . .
C26 C27 K1 N1 -24.3(2) . .
O4 C27 K1 O5 44.0(2) . .
C26 C27 K1 O5 -66.4(2) . .
O4 C27 K1 C19 -38.1(2) . 4_566
C26 C27 K1 C19 -148.5(2) . 4_566
O4 C27 K1 C18 -60.1(2) . 4_566
C26 C27 K1 C18 -170.6(2) . 4_566
O4 C27 K1 C02 131.5(2) . .
C26 C27 K1 C02 21.1(2) . .
O4 C27 K1 C01 107.4(2) . .
C26 C27 K1 C01 -3.0(2) . .
O4 C27 K1 C12 -130.7(2) . .
C26 C27 K1 C12 118.8(2) . .
C11 N3 K2 O2 108.5(3) . .
C14 N3 K2 O2 -25.2(3) . .
C11 N3 K2 N4 163.1(3) . .
C14 N3 K2 N4 29.39(16) . .
C11 N3 K2 O3 81.8(2) . .
C14 N3 K2 O3 -51.95(18) . .
C11 N3 K2 O1 167.5(2) . .
C14 N3 K2 O1 33.76(19) . .
C11 N3 K2 C20 -110.6(2) . 3_756
C14 N3 K2 C20 115.65(18) . 3_756
C11 N3 K2 C04 -24.8(2) . .
C14 N3 K2 C04 -158.55(19) . .
C11 N3 K2 C05 -10.8(2) . .
C14 N3 K2 C05 -144.5(2) . .
C11 N3 K2 C14 133.7(3) . .
C11 N3 K2 C03 -9.4(2) . .
C14 N3 K2 C03 -143.16(18) . .
C11 N3 K2 C19 -91.0(2) . 3_756
C14 N3 K2 C19 135.27(17) . 3_756
C11 N3 K2 C15 149.2(3) . .
C14 N3 K2 C15 15.50(16) . .
C24 O2 K2 N3 -33.5(4) . .
C23 O2 K2 N3 107.6(3) . .
C24 O2 K2 N4 -82.6(2) . .
C23 O2 K2 N4 58.50(19) . .
C24 O2 K2 O3 -3.4(2) . .
C23 O2 K2 O3 137.7(2) . .
C24 O2 K2 O1 -101.0(2) . .
C23 O2 K2 O1 40.06(18) . .
C24 O2 K2 C20 -171.6(2) . 3_756
C23 O2 K2 C20 -30.5(2) . 3_756
C24 O2 K2 C04 95.1(2) . .
C23 O2 K2 C04 -123.80(18) . .
C24 O2 K2 C05 73.4(2) . .
C23 O2 K2 C05 -145.46(18) . .
C24 O2 K2 C14 -48.7(3) . .
C23 O2 K2 C14 92.4(2) . .
C24 O2 K2 C03 84.1(2) . .
C23 O2 K2 C03 -134.78(19) . .
C24 O2 K2 C19 166.3(2) . 3_756
C23 O2 K2 C19 -52.64(19) . 3_756
C24 O2 K2 C15 -66.2(2) . .
C23 O2 K2 C15 74.9(2) . .
C15 N4 K2 N3 -28.41(17) . .
C16 N4 K2 N3 178.1(2) . .
C15 N4 K2 O2 137.26(17) . .
C16 N4 K2 O2 -16.2(2) . .
C15 N4 K2 O3 79.19(18) . .
C16 N4 K2 O3 -74.3(2) . .
C15 N4 K2 O1 156.5(2) . .
C16 N4 K2 O1 3.0(2) . .
C15 N4 K2 C20 -113.22(18) . 3_756
C16 N4 K2 C20 93.3(2) . 3_756
C15 N4 K2 C04 -39.7(2) . .
C16 N4 K2 C04 166.8(2) . .
C15 N4 K2 C05 -22.8(2) . .
C16 N4 K2 C05 -176.3(2) . .
C15 N4 K2 C14 -12.80(16) . .
C16 N4 K2 C14 -166.3(3) . .
C15 N4 K2 C03 -11.2(3) . .
C16 N4 K2 C03 -164.7(2) . .
C15 N4 K2 C19 -115.39(18) . 3_756
C16 N4 K2 C19 91.1(2) . 3_756
C16 N4 K2 C15 -153.5(3) . .
C25 O3 K2 N3 -156.95(18) . .
C26 O3 K2 N3 77.3(2) . .
C25 O3 K2 O2 31.73(18) . .
C26 O3 K2 O2 -94.0(2) . .
C25 O3 K2 N4 142.06(19) . .
C26 O3 K2 N4 16.3(2) . .
C25 O3 K2 O1 89.25(19) . .
C26 O3 K2 O1 -36.5(2) . .
C25 O3 K2 C20 82.4(4) . 3_756
C26 O3 K2 C20 -43.3(4) . 3_756
C25 O3 K2 C04 -77.29(19) . .
C26 O3 K2 C04 157.0(2) . .
C25 O3 K2 C05 -100.40(19) . .
C26 O3 K2 C05 133.9(2) . .
C25 O3 K2 C14 -174.30(19) . .
C26 O3 K2 C14 60.0(2) . .
C25 O3 K2 C03 -63.86(19) . .
C26 O3 K2 C03 170.4(2) . .
C25 O3 K2 C19 3.1(3) . 3_756
C26 O3 K2 C19 -122.6(3) . 3_756
C25 O3 K2 C15 162.49(19) . .
C26 O3 K2 C15 36.8(2) . .
C21 O1 K2 N3 -5.8(2) . .
C22 O1 K2 N3 -178.73(19) . .
C21 O1 K2 O2 157.0(2) . .
C22 O1 K2 O2 -15.99(19) . .
C21 O1 K2 N4 -0.94(19) . .
C22 O1 K2 N4 -173.9(2) . .
C21 O1 K2 O3 96.5(2) . .
C22 O1 K2 O3 -76.5(2) . .
C21 O1 K2 C20 -85.2(2) . 3_756
C22 O1 K2 C20 101.8(2) . 3_756
C21 O1 K2 C04 -136.8(3) . .
C22 O1 K2 C04 50.2(4) . .
C21 O1 K2 C05 2.9(5) . .
C22 O1 K2 C05 -170.1(4) . .
C21 O1 K2 C14 6.5(2) . .
C22 O1 K2 C14 -166.5(2) . .
C21 O1 K2 C03 167.8(2) . .
C22 O1 K2 C03 -5.2(3) . .
C21 O1 K2 C19 -105.3(2) . 3_756
C22 O1 K2 C19 81.8(2) . 3_756
C21 O1 K2 C15 7.6(2) . .
C22 O1 K2 C15 -165.4(2) . .
C03 C04 K2 N3 137.64(18) . .
C05 C04 K2 N3 29.41(16) . .
C03 C04 K2 O2 -28.83(19) . .
C05 C04 K2 O2 -137.05(16) . .
C03 C04 K2 N4 147.95(17) . .
C05 C04 K2 N4 39.7(2) . .
C03 C04 K2 O3 36.16(19) . .
C05 C04 K2 O3 -72.06(18) . .
C03 C04 K2 O1 -87.0(3) . .
C05 C04 K2 O1 164.7(2) . .
C03 C04 K2 C20 -138.88(18) . 3_756
C05 C04 K2 C20 112.90(18) . 3_756
C03 C04 K2 C05 108.2(3) . .
C03 C04 K2 C14 129.63(17) . .
C05 C04 K2 C14 21.41(17) . .
C05 C04 K2 C03 -108.2(3) . .
C03 C04 K2 C19 -120.89(19) . 3_756
C05 C04 K2 C19 130.89(19) . 3_756
C03 C04 K2 C15 132.82(17) . .
C05 C04 K2 C15 24.60(19) . .
N2 C05 K2 N3 101.85(17) . .
C04 C05 K2 N3 -144.60(19) . .
C06 C05 K2 N3 -17.51(15) . .
N2 C05 K2 O2 -58.40(18) . .
C04 C05 K2 O2 55.16(19) . .
C06 C05 K2 O2 -177.75(14) . .
N2 C05 K2 N4 95.79(16) . .
C04 C05 K2 N4 -150.66(16) . .
C06 C05 K2 N4 -23.57(18) . .
N2 C05 K2 O3 0.51(16) . .
C04 C05 K2 O3 114.07(17) . .
C06 C05 K2 O3 -118.84(16) . .
N2 C05 K2 O1 92.3(4) . .
C04 C05 K2 O1 -154.1(4) . .
C06 C05 K2 O1 -27.0(5) . .
N2 C05 K2 C20 179.82(16) . 3_756
C04 C05 K2 C20 -66.62(18) . 3_756
C06 C05 K2 C20 60.47(17) . 3_756
N2 C05 K2 C04 -113.6(2) . .
C06 C05 K2 C04 127.1(3) . .
N2 C05 K2 C14 88.63(15) . .
C04 C05 K2 C14 -157.81(18) . .
C06 C05 K2 C14 -30.72(15) . .
N2 C05 K2 C03 -75.94(17) . .
C04 C05 K2 C03 37.61(17) . .
C06 C05 K2 C03 164.7(2) . .
N2 C05 K2 C19 -158.45(16) . 3_756
C04 C05 K2 C19 -44.90(17) . 3_756
C06 C05 K2 C19 82.19(17) . 3_756
N2 C05 K2 C15 87.82(15) . .
C04 C05 K2 C15 -158.62(17) . .
C06 C05 K2 C15 -31.53(17) . .
C13 C14 K2 N3 -64.6(3) . .
C15 C14 K2 N3 152.3(3) . .
N3 C14 K2 O2 168.46(16) . .
C13 C14 K2 O2 103.9(3) . .
C15 C14 K2 O2 -39.3(2) . .
N3 C14 K2 N4 -141.0(2) . .
C13 C14 K2 N4 154.4(4) . .
C15 C14 K2 N4 11.22(14) . .
N3 C14 K2 O3 130.59(18) . .
C13 C14 K2 O3 66.0(3) . .
C15 C14 K2 O3 -77.15(16) . .
N3 C14 K2 O1 -149.67(17) . .
C13 C14 K2 O1 145.7(3) . .
C15 C14 K2 O1 2.59(16) . .
N3 C14 K2 C20 -63.34(18) . 3_756
C13 C14 K2 C20 -127.9(3) . 3_756
C15 C14 K2 C20 88.92(16) . 3_756
N3 C14 K2 C04 20.86(18) . .
C13 C14 K2 C04 -43.7(3) . .
C15 C14 K2 C04 173.12(16) . .
N3 C14 K2 C05 29.71(17) . .
C13 C14 K2 C05 -34.9(3) . .
C15 C14 K2 C05 -178.02(17) . .
N3 C14 K2 C03 39.72(19) . .
C13 C14 K2 C03 -24.9(3) . .
C15 C14 K2 C03 -168.01(15) . .
N3 C14 K2 C19 -48.40(19) . 3_756
C13 C14 K2 C19 -113.0(3) . 3_756
C15 C14 K2 C19 103.86(16) . 3_756
N3 C14 K2 C15 -152.3(3) . .
C13 C14 K2 C15 143.1(4) . .
C04 C03 K2 N3 -40.77(18) . .
C02 C03 K2 N3 68.37(18) . .
C04 C03 K2 O2 154.13(17) . .
C02 C03 K2 O2 -96.73(17) . .
C04 C03 K2 N4 -56.0(3) . .
C02 C03 K2 N4 53.2(3) . .
C04 C03 K2 O3 -146.20(18) . .
C02 C03 K2 O3 -37.06(18) . .
C04 C03 K2 O1 145.07(17) . .
C02 C03 K2 O1 -105.8(2) . .
C04 C03 K2 C20 41.86(19) . 3_756
C02 C03 K2 C20 151.00(17) . 3_756
C02 C03 K2 C04 109.1(3) . .
C04 C03 K2 C05 -38.95(16) . .
C02 C03 K2 C05 70.18(18) . .
C04 C03 K2 C14 -54.78(18) . .
C02 C03 K2 C14 54.35(18) . .
C04 C03 K2 C19 53.83(18) . 3_756
C02 C03 K2 C19 162.96(18) . 3_756
C04 C03 K2 C15 -61.4(2) . .
C02 C03 K2 C15 47.7(2) . .
N4 C15 K2 N3 143.2(2) . .
C14 C15 K2 N3 -14.53(14) . .
N4 C15 K2 O2 -49.7(2) . .
C14 C15 K2 O2 152.61(15) . .
C14 C15 K2 N4 -157.7(3) . .
N4 C15 K2 O3 -100.03(18) . .
C14 C15 K2 O3 102.26(16) . .
N4 C15 K2 O1 -19.59(17) . .
C14 C15 K2 O1 -177.31(17) . .
N4 C15 K2 C20 65.87(18) . 3_756
C14 C15 K2 C20 -91.84(16) . 3_756
N4 C15 K2 C04 149.82(18) . .
C14 C15 K2 C04 -7.89(18) . .
N4 C15 K2 C05 159.63(18) . .
C14 C15 K2 C05 1.92(16) . .
N4 C15 K2 C14 157.7(3) . .
N4 C15 K2 C03 173.29(17) . .
C14 C15 K2 C03 15.6(2) . .
N4 C15 K2 C19 71.80(19) . 3_756
C14 C15 K2 C19 -85.91(17) . 3_756
