#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/75/7007566.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_7007566
loop_
_publ_author_name
'Hebden, Travis J.'
'Brennessel, William W.'
'Flaschenriem, Christine J.'
'Holland, Patrick L.'
_publ_section_title
;
 A dinucleating ligand related to the beta-diketiminates.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3855
_journal_page_last               3857
_journal_paper_doi               10.1039/b607440e
_journal_year                    2006
_chemical_formula_moiety         'C48 H69 K N4 O, 0.5(C7 H8)'
_chemical_formula_sum            'C51.5 H73 K N4 O'
_chemical_formula_weight         803.24
_chemical_name_common            holph19
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.512(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4799(11)
_cell_length_b                   32.013(4)
_cell_length_c                   15.8987(18)
_cell_measurement_reflns_used    3458
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      29.09
_cell_measurement_theta_min      2.27
_cell_volume                     4758.6(10)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'APEX2, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97, CNR-IC'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD Platform'
_diffrn_measurement_method       'area detector, ω scans per φ'
_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    0.0460
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            55151
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.151
_exptl_absorpt_correction_T_max  0.9762
_exptl_absorpt_correction_T_min  0.9532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1748
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.037
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         13796
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0624
_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)+(0.0828P)²+2.1380P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1609
_refine_ls_wR_factor_ref         0.1784
_reflns_number_gt                9393
_reflns_number_total             13796
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b607440e.txt
_cod_data_source_block           3
_cod_original_cell_volume        4758.6(9)
_cod_original_formula_sum        'C51.50 H73 K N4 O'
_cod_database_code               7007566
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
K1 K 0.95981(4) 0.228630(12) 0.13881(3) 0.02997(11) Uani 1 1 d D . .
N2 N 0.77963(16) 0.16332(5) 0.12932(9) 0.0247(3) Uani 1 1 d . A .
N3 N 0.73138(15) 0.18331(4) 0.05407(9) 0.0238(3) Uani 1 1 d . A .
N4 N 0.55978(15) 0.22398(4) -0.21505(9) 0.0231(3) Uani 1 1 d . . .
C1 C 0.7276(2) 0.09986(6) 0.30533(11) 0.0285(4) Uani 1 1 d D . .
C2 C 0.8067(2) 0.10703(6) 0.23018(11) 0.0291(4) Uani 1 1 d . A .
H2A H 0.8912 0.1245 0.2513 0.035 Uiso 1 1 calc R . .
H2B H 0.8433 0.0796 0.2151 0.035 Uiso 1 1 calc R . .
C3 C 0.73200(19) 0.12670(5) 0.14821(10) 0.0252(3) Uani 1 1 d . . .
C4 C 0.6226(2) 0.10541(5) 0.09091(11) 0.0264(4) Uani 1 1 d . A .
C5 C 0.5662(2) 0.06654(6) 0.11172(12) 0.0349(4) Uani 1 1 d . . .
H5A H 0.6024 0.0536 0.1647 0.042 Uiso 1 1 calc R A .
C6 C 0.4598(2) 0.04726(6) 0.05617(13) 0.0378(5) Uani 1 1 d . A .
H6A H 0.4208 0.0215 0.0712 0.045 Uiso 1 1 calc R . .
C7 C 0.4092(2) 0.06570(6) -0.02245(12) 0.0354(4) Uani 1 1 d . . .
H7A H 0.3359 0.0523 -0.0611 0.042 Uiso 1 1 calc R A .
C8 C 0.4647(2) 0.10322(5) -0.04462(11) 0.0292(4) Uani 1 1 d . A .
H8A H 0.4303 0.1150 -0.0990 0.035 Uiso 1 1 calc R . .
C9 C 0.57138(18) 0.12445(5) 0.01177(10) 0.0229(3) Uani 1 1 d . . .
C10 C 0.63234(17) 0.16538(5) -0.00688(10) 0.0216(3) Uani 1 1 d . A .
C11 C 0.58551(19) 0.18326(5) -0.08734(11) 0.0239(3) Uani 1 1 d . . .
H11A H 0.5185 0.1656 -0.1213 0.029 Uiso 1 1 calc R A .
C12 C 0.60959(17) 0.22047(5) -0.13293(10) 0.0215(3) Uani 1 1 d . A .
C13 C 0.6459(2) 0.13598(6) 0.33860(12) 0.0337(4) Uani 1 1 d . A .
C14 C 0.5192(2) 0.14954(7) 0.27204(14) 0.0392(5) Uani 1 1 d . . .
H14A H 0.4567 0.1255 0.2556 0.059 Uiso 1 1 calc R A .
H14B H 0.5542 0.1604 0.2217 0.059 Uiso 1 1 calc R . .
H14C H 0.4654 0.1714 0.2961 0.059 Uiso 1 1 calc R . .
C15 C 0.5876(3) 0.12271(8) 0.41903(14) 0.0459(5) Uani 1 1 d . . .
H15A H 0.5190 0.0999 0.4050 0.069 Uiso 1 1 calc R A .
H15B H 0.5397 0.1465 0.4410 0.069 Uiso 1 1 calc R . .
H15C H 0.6667 0.1133 0.4625 0.069 Uiso 1 1 calc R . .
C16 C 0.7496(3) 0.17282(7) 0.36092(14) 0.0434(5) Uani 1 1 d . . .
H16A H 0.8316 0.1637 0.4027 0.065 Uiso 1 1 calc R A .
H16B H 0.7002 0.1956 0.3851 0.065 Uiso 1 1 calc R . .
H16C H 0.7830 0.1826 0.3092 0.065 Uiso 1 1 calc R . .
C17 C 0.69134(18) 0.25911(5) -0.09360(11) 0.0237(3) Uani 1 1 d . . .
C18 C 0.6339(2) 0.27290(6) -0.01361(12) 0.0299(4) Uani 1 1 d . A .
H18A H 0.6410 0.2497 0.0270 0.045 Uiso 1 1 calc R . .
H18B H 0.5336 0.2813 -0.0292 0.045 Uiso 1 1 calc R . .
H18C H 0.6903 0.2966 0.0126 0.045 Uiso 1 1 calc R . .
C19 C 0.85110(19) 0.24765(6) -0.07370(13) 0.0330(4) Uani 1 1 d . A .
H19A H 0.8872 0.2427 -0.1271 0.049 Uiso 1 1 calc R . .
H19B H 0.8632 0.2223 -0.0387 0.049 Uiso 1 1 calc R . .
H19C H 0.9045 0.2707 -0.0426 0.049 Uiso 1 1 calc R . .
C20 C 0.6755(2) 0.29610(6) -0.15594(13) 0.0321(4) Uani 1 1 d . A .
H20A H 0.7163 0.2886 -0.2067 0.048 Uiso 1 1 calc R . .
H20B H 0.7261 0.3204 -0.1282 0.048 Uiso 1 1 calc R . .
H20C H 0.5739 0.3029 -0.1728 0.048 Uiso 1 1 calc R . .
N1 N 0.7296(9) 0.06708(15) 0.3518(5) 0.0239(9) Uani 0.651(2) 1 d PD A 1
C21 C 0.8079(7) 0.0320(2) 0.3318(5) 0.0280(10) Uani 0.651(2) 1 d PD A 1
C22 C 0.9587(4) 0.03125(12) 0.3501(3) 0.0345(8) Uani 0.651(2) 1 d PD A 1
C23 C 1.0243(5) -0.00594(14) 0.3322(4) 0.0517(12) Uani 0.651(2) 1 d PD A 1
H23A H 1.1258 -0.0076 0.3427 0.062 Uiso 0.651(2) 1 calc PR A 1
C24 C 0.9460(7) -0.04055(16) 0.2995(5) 0.0599(17) Uani 0.651(2) 1 d PD A 1
H24A H 0.9942 -0.0654 0.2878 0.072 Uiso 0.651(2) 1 calc PR A 1
C25 C 0.7985(7) -0.0392(2) 0.2838(8) 0.0482(15) Uani 0.651(2) 1 d PD A 1
H25A H 0.7464 -0.0630 0.2604 0.058 Uiso 0.651(2) 1 calc PR A 1
C26 C 0.7250(10) -0.0035(4) 0.3016(17) 0.0323(12) Uani 0.651(2) 1 d PD A 1
C27 C 1.0408(3) 0.06812(11) 0.3940(2) 0.0384(7) Uani 0.651(2) 1 d PD A 1
H27A H 0.9965 0.0941 0.3662 0.046 Uiso 0.651(2) 1 calc PR A 1
C28 C 1.0238(4) 0.06986(14) 0.4879(2) 0.0525(8) Uani 0.651(2) 1 d PD A 1
H28A H 0.9221 0.0683 0.4925 0.079 Uiso 0.651(2) 1 calc PR A 1
H28B H 1.0637 0.0961 0.5130 0.079 Uiso 0.651(2) 1 calc PR A 1
H28C H 1.0747 0.0463 0.5185 0.079 Uiso 0.651(2) 1 calc PR A 1
C29 C 1.2003(4) 0.06902(14) 0.3865(3) 0.0552(9) Uani 0.651(2) 1 d PD A 1
H29A H 1.2111 0.0644 0.3270 0.083 Uiso 0.651(2) 1 calc PR A 1
H29B H 1.2507 0.0470 0.4223 0.083 Uiso 0.651(2) 1 calc PR A 1
H29C H 1.2408 0.0963 0.4055 0.083 Uiso 0.651(2) 1 calc PR A 1
C30 C 0.5637(12) -0.0021(6) 0.2966(15) 0.0287(16) Uani 0.651(2) 1 d PD A 1
H30A H 0.5299 0.0268 0.2796 0.034 Uiso 0.651(2) 1 calc PR A 1
C31 C 0.534(5) -0.0106(15) 0.3870(15) 0.0340(13) Uani 0.651(2) 1 d PD A 1
H31A H 0.5822 0.0107 0.4260 0.051 Uiso 0.651(2) 1 calc PR A 1
H31B H 0.5712 -0.0383 0.4056 0.051 Uiso 0.651(2) 1 calc PR A 1
H31C H 0.4312 -0.0096 0.3872 0.051 Uiso 0.651(2) 1 calc PR A 1
C32 C 0.480(3) -0.0331(9) 0.2346(15) 0.048(2) Uani 0.651(2) 1 d PD A 1
H32A H 0.5123 -0.0312 0.1793 0.073 Uiso 0.651(2) 1 calc PR A 1
H32B H 0.3778 -0.0265 0.2276 0.073 Uiso 0.651(2) 1 calc PR A 1
H32C H 0.4964 -0.0615 0.2572 0.073 Uiso 0.651(2) 1 calc PR A 1
N1' N 0.7495(19) 0.0632(3) 0.3403(10) 0.0239(9) Uani 0.349(2) 1 d PD A 5
C21' C 0.8081(13) 0.0245(5) 0.3165(12) 0.0280(10) Uani 0.349(2) 1 d PD A 5
C22' C 0.9580(8) 0.0180(2) 0.3241(5) 0.0345(8) Uani 0.349(2) 1 d PD A 5
C23' C 1.0050(11) -0.0211(3) 0.2995(7) 0.0517(12) Uani 0.349(2) 1 d PD A 5
H23B H 1.1047 -0.0258 0.3028 0.062 Uiso 0.349(2) 1 calc PR A 5
C24' C 0.9128(14) -0.0525(4) 0.2712(10) 0.0599(17) Uani 0.349(2) 1 d PD A 5
H24B H 0.9482 -0.0779 0.2519 0.072 Uiso 0.349(2) 1 calc PR A 5
C25' C 0.7682(16) -0.0477(5) 0.2704(17) 0.0482(15) Uani 0.349(2) 1 d PD A 5
H25B H 0.7048 -0.0703 0.2542 0.058 Uiso 0.349(2) 1 calc PR A 5
C26' C 0.7151(19) -0.0094(7) 0.293(3) 0.0323(12) Uani 0.349(2) 1 d PD A 5
C27' C 1.0635(6) 0.0517(2) 0.3605(4) 0.0384(7) Uani 0.349(2) 1 d PD A 5
H27B H 1.0093 0.0781 0.3661 0.046 Uiso 0.349(2) 1 calc PR A 5
C28' C 1.1384(7) 0.0385(3) 0.4490(4) 0.0525(8) Uani 0.349(2) 1 d PD A 5
H28D H 1.0689 0.0380 0.4883 0.079 Uiso 0.349(2) 1 calc PR A 5
H28E H 1.2145 0.0585 0.4696 0.079 Uiso 0.349(2) 1 calc PR A 5
H28F H 1.1798 0.0106 0.4458 0.079 Uiso 0.349(2) 1 calc PR A 5
C29' C 1.1756(7) 0.0603(3) 0.3025(5) 0.0552(9) Uani 0.349(2) 1 d PD A 5
H29D H 1.2393 0.0829 0.3271 0.083 Uiso 0.349(2) 1 calc PR A 5
H29E H 1.1270 0.0686 0.2457 0.083 Uiso 0.349(2) 1 calc PR A 5
H29F H 1.2318 0.0349 0.2979 0.083 Uiso 0.349(2) 1 calc PR A 5
C30' C 0.559(2) -0.0067(13) 0.303(3) 0.0287(16) Uani 0.349(2) 1 d PD A 5
H30B H 0.5276 0.0222 0.2847 0.034 Uiso 0.349(2) 1 calc PR A 5
C31' C 0.530(9) -0.011(3) 0.393(3) 0.0340(13) Uani 0.349(2) 1 d PD A 5
H31D H 0.5859 0.0093 0.4300 0.051 Uiso 0.349(2) 1 calc PR A 5
H31E H 0.5569 -0.0396 0.4141 0.051 Uiso 0.349(2) 1 calc PR A 5
H31F H 0.4277 -0.0070 0.3942 0.051 Uiso 0.349(2) 1 calc PR A 5
C32' C 0.465(6) -0.0357(18) 0.241(3) 0.048(2) Uani 0.349(2) 1 d PD A 5
H32D H 0.4754 -0.0286 0.1824 0.073 Uiso 0.349(2) 1 calc PR A 5
H32E H 0.3653 -0.0326 0.2482 0.073 Uiso 0.349(2) 1 calc PR A 5
H32F H 0.4957 -0.0647 0.2529 0.073 Uiso 0.349(2) 1 calc PR A 5
C33 C 0.49008(18) 0.19022(5) -0.26238(10) 0.0233(3) Uani 1 1 d . . .
C34 C 0.56982(19) 0.16354(6) -0.30766(11) 0.0273(4) Uani 1 1 d . . .
C35 C 0.4969(2) 0.13470(6) -0.36468(12) 0.0315(4) Uani 1 1 d . . .
H35A H 0.5497 0.1169 -0.3960 0.038 Uiso 1 1 calc R . .
C36 C 0.3495(2) 0.13138(6) -0.37669(12) 0.0325(4) Uani 1 1 d . . .
H36A H 0.3017 0.1118 -0.4164 0.039 Uiso 1 1 calc R . .
C37 C 0.2726(2) 0.15660(6) -0.33076(12) 0.0320(4) Uani 1 1 d . . .
H37A H 0.1716 0.1537 -0.3381 0.038 Uiso 1 1 calc R . .
C38 C 0.33964(19) 0.18651(6) -0.27342(11) 0.0266(4) Uani 1 1 d . . .
C39 C 0.7321(2) 0.16435(7) -0.29139(14) 0.0406(5) Uani 1 1 d . . .
H39A H 0.7634 0.1928 -0.2698 0.049 Uiso 1 1 calc R . .
C40 C 0.7900(3) 0.13206(9) -0.22130(17) 0.0574(7) Uani 1 1 d . . .
H40A H 0.7501 0.1380 -0.1695 0.086 Uiso 1 1 calc R . .
H40B H 0.8946 0.1339 -0.2086 0.086 Uiso 1 1 calc R . .
H40C H 0.7620 0.1039 -0.2415 0.086 Uiso 1 1 calc R . .
C41 C 0.7995(3) 0.15560(10) -0.36973(18) 0.0627(8) Uani 1 1 d . . .
H41A H 0.7577 0.1742 -0.4161 0.094 Uiso 1 1 calc R . .
H41B H 0.7814 0.1265 -0.3874 0.094 Uiso 1 1 calc R . .
H41C H 0.9028 0.1604 -0.3563 0.094 Uiso 1 1 calc R . .
C42 C 0.2513(2) 0.21284(7) -0.22242(13) 0.0354(4) Uani 1 1 d . . .
H42A H 0.3164 0.2331 -0.1874 0.042 Uiso 1 1 calc R . .
C43 C 0.1331(2) 0.23743(6) -0.27830(14) 0.0378(4) Uani 1 1 d . . .
H43A H 0.1760 0.2572 -0.3137 0.057 Uiso 1 1 calc R . .
H43B H 0.0768 0.2527 -0.2420 0.057 Uiso 1 1 calc R . .
H43C H 0.0707 0.2181 -0.3150 0.057 Uiso 1 1 calc R . .
C44 C 0.1821(3) 0.18505(10) -0.16176(18) 0.0632(8) Uani 1 1 d . . .
H44A H 0.2564 0.1687 -0.1259 0.095 Uiso 1 1 calc R . .
H44B H 0.1135 0.1661 -0.1951 0.095 Uiso 1 1 calc R . .
H44C H 0.1324 0.2026 -0.1255 0.095 Uiso 1 1 calc R . .
C45 C 1.1357(5) 0.10490(14) 0.1227(3) 0.0780(10) Uani 0.742(4) 1 d PD B 1
H45A H 1.1056 0.0764 0.1058 0.117 Uiso 0.742(4) 1 calc PR B 1
H45B H 1.0939 0.1132 0.1725 0.117 Uiso 0.742(4) 1 calc PR B 1
H45C H 1.2403 0.1059 0.1369 0.117 Uiso 0.742(4) 1 calc PR B 1
C46 C 1.0871(5) 0.13359(14) 0.0519(4) 0.0780(10) Uani 0.742(4) 1 d PD B 1
H46A H 1.1283 0.1247 0.0015 0.094 Uiso 0.742(4) 1 calc PR B 1
H46B H 0.9817 0.1318 0.0369 0.094 Uiso 0.742(4) 1 calc PR B 1
O1 O 1.1266(3) 0.17575(8) 0.07166(19) 0.0504(6) Uani 0.742(4) 1 d PD B 1
C47 C 1.2720(7) 0.1829(2) 0.0740(7) 0.0643(16) Uani 0.742(4) 1 d PD B 1
H47A H 1.3020 0.1721 0.0213 0.077 Uiso 0.742(4) 1 calc PR B 1
H47B H 1.3280 0.1682 0.1234 0.077 Uiso 0.742(4) 1 calc PR B 1
C48 C 1.2990(12) 0.2295(2) 0.0816(5) 0.085(3) Uani 0.742(4) 1 d PD B 1
H48A H 1.4016 0.2350 0.0856 0.128 Uiso 0.742(4) 1 calc PR B 1
H48B H 1.2662 0.2401 0.1329 0.128 Uiso 0.742(4) 1 calc PR B 1
H48C H 1.2467 0.2437 0.0313 0.128 Uiso 0.742(4) 1 calc PR B 1
C45' C 1.0740(15) 0.1205(5) 0.0251(10) 0.0780(10) Uani 0.258(4) 1 d PD B 5
H45D H 1.0717 0.0899 0.0277 0.117 Uiso 0.258(4) 1 calc PR B 5
H45E H 1.1123 0.1292 -0.0258 0.117 Uiso 0.258(4) 1 calc PR B 5
H45F H 0.9769 0.1315 0.0223 0.117 Uiso 0.258(4) 1 calc PR B 5
C46' C 1.1701(14) 0.1375(3) 0.1051(9) 0.0780(10) Uani 0.258(4) 1 d PD B 5
H46C H 1.1326 0.1281 0.1565 0.094 Uiso 0.258(4) 1 calc PR B 5
H46D H 1.2679 0.1261 0.1081 0.094 Uiso 0.258(4) 1 calc PR B 5
O1' O 1.1755(7) 0.1813(2) 0.1041(6) 0.0504(6) Uani 0.258(4) 1 d PD B 5
C47' C 1.294(2) 0.1944(8) 0.072(2) 0.0643(16) Uani 0.258(4) 1 d PD B 5
H47C H 1.2983 0.1803 0.0173 0.077 Uiso 0.258(4) 1 calc PR B 5
H47D H 1.3816 0.1875 0.1127 0.077 Uiso 0.258(4) 1 calc PR B 5
C48' C 1.282(4) 0.2412(8) 0.0594(19) 0.085(3) Uani 0.258(4) 1 d PD B 5
H48D H 1.3636 0.2514 0.0351 0.128 Uiso 0.258(4) 1 calc PR B 5
H48E H 1.2803 0.2549 0.1145 0.128 Uiso 0.258(4) 1 calc PR B 5
H48F H 1.1930 0.2477 0.0205 0.128 Uiso 0.258(4) 1 calc PR B 5
C49 C 1.1795(12) -0.0453(4) 0.0391(9) 0.124(2) Uani 0.50 1 d P C -1
H49A H 1.1893 -0.0489 0.1010 0.186 Uiso 0.50 1 calc PR C -1
H49B H 1.2689 -0.0342 0.0249 0.186 Uiso 0.50 1 calc PR C -1
H49C H 1.1586 -0.0724 0.0110 0.186 Uiso 0.50 1 calc PR C -1
C50 C 1.0642(8) -0.0166(3) 0.0104(5) 0.124(2) Uani 0.50 1 d PG C -1
C51 C 0.9765(9) -0.0096(2) 0.0710(4) 0.1109(17) Uani 0.50 1 d PG C -1
H51A H 0.9947 -0.0238 0.1242 0.133 Uiso 0.50 1 calc PR C -1
C52 C 0.8623(8) 0.0180(2) 0.0537(4) 0.111(3) Uani 0.50 1 d PG C -1
H52A H 0.8023 0.0227 0.0951 0.134 Uiso 0.50 1 calc PR C -1
C53 C 0.8357(6) 0.0386(2) -0.0243(5) 0.124(2) Uani 0.50 1 d PG C -1
H53A H 0.7576 0.0575 -0.0361 0.149 Uiso 0.50 1 calc PR C -1
C54 C 0.9233(7) 0.0317(2) -0.0848(4) 0.102(3) Uani 0.50 1 d PG C -1
H54A H 0.9052 0.0458 -0.1381 0.122 Uiso 0.50 1 calc PR C -1
C55 C 1.0376(7) 0.0041(3) -0.0675(5) 0.1109(17) Uani 0.50 1 d PG C -1
H55A H 1.0975 -0.0007 -0.1089 0.133 Uiso 0.50 1 calc PR C -1
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
_geom_angle_publ_flag
O1 K1 N2 84.07(7) . . ?
O1' K1 N2 92.74(17) . . ?
O1 K1 N3 86.56(7) . . ?
O1' K1 N3 99.54(17) . . ?
N2 K1 N3 29.00(4) . . ?
O1 K1 N4 122.36(7) . 4_666 ?
O1' K1 N4 108.20(18) . 4_666 ?
N2 K1 N4 126.28(5) . 4_666 ?
N3 K1 N4 144.84(4) . 4_666 ?
O1 K1 C33 138.07(7) . 4_666 ?
O1' K1 C33 125.71(17) . 4_666 ?
N2 K1 C33 134.59(5) . 4_666 ?
N3 K1 C33 134.68(5) . 4_666 ?
N4 K1 C33 27.79(4) 4_666 4_666 ?
O1 K1 C38 162.32(7) . 4_666 ?
O1' K1 C38 150.74(17) . 4_666 ?
N2 K1 C38 113.50(5) . 4_666 ?
N3 K1 C38 109.68(4) . 4_666 ?
N4 K1 C38 46.04(4) 4_666 4_666 ?
C33 K1 C38 25.03(4) 4_666 4_666 ?
C3 N2 N3 122.81(14) . . ?
C3 N2 K1 157.49(12) . . ?
N3 N2 K1 78.62(9) . . ?
C10 N3 N2 121.17(14) . . ?
C10 N3 K1 164.08(11) . . ?
N2 N3 K1 72.38(8) . . ?
C12 N4 C33 121.37(14) . . ?
C12 N4 K1 152.04(11) . 4_565 ?
C33 N4 K1 84.76(9) . 4_565 ?
N1 C1 C2 127.6(3) . . ?
N1' C1 C2 113.9(5) . . ?
N1 C1 C13 112.3(2) . . ?
N1' C1 C13 125.9(5) . . ?
C2 C1 C13 119.80(16) . . ?
C3 C2 C1 121.02(16) . . ?
C3 C2 H2A 107.1 . . ?
C1 C2 H2A 107.1 . . ?
C3 C2 H2B 107.1 . . ?
C1 C2 H2B 107.1 . . ?
H2A C2 H2B 106.8 . . ?
N2 C3 C4 121.37(15) . . ?
N2 C3 C2 116.12(15) . . ?
C4 C3 C2 122.35(15) . . ?
C9 C4 C5 120.10(16) . . ?
C9 C4 C3 117.85(15) . . ?
C5 C4 C3 122.06(16) . . ?
C6 C5 C4 120.71(17) . . ?
C6 C5 H5A 119.6 . . ?
C4 C5 H5A 119.6 . . ?
C5 C6 C7 119.61(18) . . ?
C5 C6 H6A 120.2 . . ?
C7 C6 H6A 120.2 . . ?
C8 C7 C6 120.54(17) . . ?
C8 C7 H7A 119.7 . . ?
C6 C7 H7A 119.7 . . ?
C7 C8 C9 121.39(16) . . ?
C7 C8 H8A 119.3 . . ?
C9 C8 H8A 119.3 . . ?
C4 C9 C8 117.62(15) . . ?
C4 C9 C10 118.22(15) . . ?
C8 C9 C10 124.16(15) . . ?
N3 C10 C11 123.63(15) . . ?
N3 C10 C9 118.48(14) . . ?
C11 C10 C9 117.88(14) . . ?
C10 C11 C12 138.33(16) . . ?
C10 C11 H11A 110.8 . . ?
C12 C11 H11A 110.8 . . ?
N4 C12 C11 120.75(15) . . ?
N4 C12 C17 114.11(14) . . ?
C11 C12 C17 125.13(14) . . ?
C14 C13 C1 111.07(15) . . ?
C14 C13 C15 107.80(18) . . ?
C1 C13 C15 110.53(17) . . ?
C14 C13 C16 109.96(18) . . ?
C1 C13 C16 108.53(17) . . ?
C15 C13 C16 108.93(16) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C20 107.69(15) . . ?
C18 C17 C12 110.23(14) . . ?
C20 C17 C12 111.66(14) . . ?
C18 C17 C19 111.81(15) . . ?
C20 C17 C19 107.73(15) . . ?
C12 C17 C19 107.73(14) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C1 N1 C21 118.7(6) . . ?
C22 C21 N1 121.4(5) . . ?
C22 C21 C26 122.8(6) . . ?
N1 C21 C26 115.5(6) . . ?
C23 C22 C21 116.4(4) . . ?
C23 C22 C27 123.0(3) . . ?
C21 C22 C27 120.4(3) . . ?
C24 C23 C22 122.0(4) . . ?
C24 C23 H23A 119.0 . . ?
C22 C23 H23A 119.0 . . ?
C25 C24 C23 120.5(4) . . ?
C25 C24 H24A 119.8 . . ?
C23 C24 H24A 119.8 . . ?
C24 C25 C26 121.0(5) . . ?
C24 C25 H25A 119.5 . . ?
C26 C25 H25A 119.5 . . ?
C25 C26 C21 117.3(6) . . ?
C25 C26 C30 123.2(10) . . ?
C21 C26 C30 119.4(10) . . ?
C22 C27 C28 110.4(3) . . ?
C22 C27 C29 114.5(3) . . ?
C28 C27 C29 109.8(3) . . ?
C22 C27 H27A 107.3 . . ?
C28 C27 H27A 107.3 . . ?
C29 C27 H27A 107.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 C32 115.2(19) . . ?
C26 C30 C31 106(2) . . ?
C32 C30 C31 109.6(10) . . ?
C26 C30 H30A 108.5 . . ?
C32 C30 H30A 108.5 . . ?
C31 C30 H30A 108.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C1 N1' C21' 135.1(13) . . ?
C26' C21' C22' 119.0(11) . . ?
C26' C21' N1' 118.8(12) . . ?
C22' C21' N1' 121.9(12) . . ?
C23' C22' C21' 117.6(8) . . ?
C23' C22' C27' 121.3(7) . . ?
C21' C22' C27' 121.0(7) . . ?
C24' C23' C22' 122.3(9) . . ?
C24' C23' H23B 118.8 . . ?
C22' C23' H23B 118.8 . . ?
C23' C24' C25' 120.3(10) . . ?
C23' C24' H24B 119.8 . . ?
C25' C24' H24B 119.8 . . ?
C24' C25' C26' 119.8(12) . . ?
C24' C25' H25B 120.1 . . ?
C26' C25' H25B 120.1 . . ?
C25' C26' C21' 120.5(13) . . ?
C25' C26' C30' 118(2) . . ?
C21' C26' C30' 121(2) . . ?
C22' C27' C28' 109.4(6) . . ?
C22' C27' C29' 112.0(6) . . ?
C28' C27' C29' 109.8(5) . . ?
C22' C27' H27B 108.5 . . ?
C28' C27' H27B 108.5 . . ?
C29' C27' H27B 108.5 . . ?
C27' C28' H28D 109.5 . . ?
C27' C28' H28E 109.5 . . ?
H28D C28' H28E 109.5 . . ?
C27' C28' H28F 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
C27' C29' H29D 109.5 . . ?
C27' C29' H29E 109.5 . . ?
H29D C29' H29E 109.5 . . ?
C27' C29' H29F 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C31' C30' C26' 115(5) . . ?
C31' C30' C32' 112.0(19) . . ?
C26' C30' C32' 112(4) . . ?
C31' C30' H30B 105.7 . . ?
C26' C30' H30B 105.7 . . ?
C32' C30' H30B 105.7 . . ?
C30' C31' H31D 109.5 . . ?
C30' C31' H31E 109.5 . . ?
H31D C31' H31E 109.5 . . ?
C30' C31' H31F 109.5 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 109.5 . . ?
C30' C32' H32D 109.5 . . ?
C30' C32' H32E 109.5 . . ?
H32D C32' H32E 109.5 . . ?
C30' C32' H32F 109.5 . . ?
H32D C32' H32F 109.5 . . ?
H32E C32' H32F 109.5 . . ?
C38 C33 C34 119.98(15) . . ?
C38 C33 N4 120.18(16) . . ?
C34 C33 N4 119.31(15) . . ?
C38 C33 K1 90.02(10) . 4_565 ?
C34 C33 K1 105.49(11) . 4_565 ?
N4 C33 K1 67.45(8) . 4_565 ?
C35 C34 C33 118.80(17) . . ?
C35 C34 C39 120.10(17) . . ?
C33 C34 C39 121.02(15) . . ?
C36 C35 C34 121.43(18) . . ?
C36 C35 H35A 119.3 . . ?
C34 C35 H35A 119.3 . . ?
C37 C36 C35 119.60(17) . . ?
C37 C36 H36A 120.2 . . ?
C35 C36 H36A 120.2 . . ?
C36 C37 C38 121.55(17) . . ?
C36 C37 H37A 119.2 . . ?
C38 C37 H37A 119.2 . . ?
C37 C38 C33 118.61(17) . . ?
C37 C38 C42 119.82(17) . . ?
C33 C38 C42 121.53(16) . . ?
C37 C38 K1 115.71(12) . 4_565 ?
C33 C38 K1 64.95(9) . 4_565 ?
C42 C38 K1 91.60(11) . 4_565 ?
C41 C39 C34 114.18(18) . . ?
C41 C39 C40 108.6(2) . . ?
C34 C39 C40 109.86(19) . . ?
C41 C39 H39A 108.0 . . ?
C34 C39 H39A 108.0 . . ?
C40 C39 H39A 108.0 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C42 C43 113.12(17) . . ?
C38 C42 C44 110.17(18) . . ?
C43 C42 C44 108.38(17) . . ?
C38 C42 H42A 108.4 . . ?
C43 C42 H42A 108.4 . . ?
C44 C42 H42A 108.4 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O1 C46 C45 112.8(4) . . ?
O1 C46 H46A 109.0 . . ?
C45 C46 H46A 109.0 . . ?
O1 C46 H46B 109.0 . . ?
C45 C46 H46B 109.0 . . ?
H46A C46 H46B 107.8 . . ?
C47 O1 C46 112.7(4) . . ?
C47 O1 K1 122.5(3) . . ?
C46 O1 K1 122.8(2) . . ?
O1 C47 C48 108.5(6) . . ?
O1 C47 H47A 110.0 . . ?
C48 C47 H47A 110.0 . . ?
O1 C47 H47B 110.0 . . ?
C48 C47 H47B 110.0 . . ?
H47A C47 H47B 108.4 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46' C45' H45D 109.5 . . ?
C46' C45' H45E 109.5 . . ?
H45D C45' H45E 109.5 . . ?
C46' C45' H45F 109.5 . . ?
H45D C45' H45F 109.5 . . ?
H45E C45' H45F 109.5 . . ?
O1' C46' C45' 111.2(11) . . ?
O1' C46' H46C 109.4 . . ?
C45' C46' H46C 109.4 . . ?
O1' C46' H46D 109.4 . . ?
C45' C46' H46D 109.4 . . ?
H46C C46' H46D 108.0 . . ?
C47' O1' C46' 110.2(12) . . ?
C47' O1' K1 127.0(12) . . ?
C46' O1' K1 122.2(7) . . ?
O1' C47' C48' 107.8(18) . . ?
O1' C47' H47C 110.2 . . ?
C48' C47' H47C 110.2 . . ?
O1' C47' H47D 110.2 . . ?
C48' C47' H47D 110.2 . . ?
H47C C47' H47D 108.5 . . ?
C47' C48' H48D 109.5 . . ?
C47' C48' H48E 109.5 . . ?
H48D C48' H48E 109.5 . . ?
C47' C48' H48F 109.5 . . ?
H48D C48' H48F 109.5 . . ?
H48E C48' H48F 109.5 . . ?
C51 C50 C55 120.0 . . ?
C51 C50 C49 113.0(8) . . ?
C55 C50 C49 127.0(8) . . ?
C50 C51 C52 120.0 . . ?
C50 C51 H51A 120.0 . . ?
C52 C51 H51A 120.0 . . ?
C53 C52 C51 120.0 . . ?
C53 C52 H52A 120.0 . . ?
C51 C52 H52A 120.0 . . ?
C52 C53 C54 120.0 . . ?
C52 C53 H53A 120.0 . . ?
C54 C53 H53A 120.0 . . ?
C55 C54 C53 120.0 . . ?
C55 C54 H54A 120.0 . . ?
C53 C54 H54A 120.0 . . ?
C54 C55 C50 120.0 . . ?
C54 C55 H55A 120.0 . . ?
C50 C55 H55A 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 O1 2.658(2) . ?
K1 O1' 2.675(6) . ?
K1 N2 2.6881(15) . ?
K1 N3 2.7650(15) . ?
K1 N4 2.8054(14) 4_666 ?
K1 C33 3.0250(17) 4_666 ?
K1 C38 3.3393(18) 4_666 ?
N2 C3 1.309(2) . ?
N2 N3 1.3672(19) . ?
N3 C10 1.360(2) . ?
N4 C12 1.318(2) . ?
N4 C33 1.417(2) . ?
N4 K1 2.8054(14) 4_565 ?
C1 N1 1.282(4) . ?
C1 N1' 1.299(7) . ?
C1 C2 1.529(3) . ?
C1 C13 1.533(3) . ?
C2 C3 1.514(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.435(2) . ?
C4 C9 1.410(2) . ?
C4 C5 1.415(3) . ?
C5 C6 1.373(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.394(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.380(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.410(2) . ?
C8 H8A 0.9500 . ?
C9 C10 1.481(2) . ?
C10 C11 1.405(2) . ?
C11 C12 1.432(2) . ?
C11 H11A 0.9500 . ?
C12 C17 1.537(2) . ?
C13 C14 1.527(3) . ?
C13 C15 1.535(3) . ?
C13 C16 1.539(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.529(2) . ?
C17 C20 1.536(2) . ?
C17 C19 1.540(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
N1 C21 1.411(5) . ?
C21 C22 1.410(6) . ?
C21 C26 1.420(6) . ?
C22 C23 1.394(5) . ?
C22 C27 1.519(5) . ?
C23 C24 1.386(7) . ?
C23 H23A 0.9500 . ?
C24 C25 1.380(7) . ?
C24 H24A 0.9500 . ?
C25 C26 1.392(7) . ?
C25 H25A 0.9500 . ?
C26 C30 1.519(6) . ?
C27 C28 1.530(5) . ?
C27 C29 1.536(5) . ?
C27 H27A 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C32 1.525(8) . ?
C30 C31 1.533(8) . ?
C30 H30A 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
N1' C21' 1.436(11) . ?
C21' C26' 1.407(13) . ?
C21' C22' 1.421(11) . ?
C22' C23' 1.407(10) . ?
C22' C27' 1.518(8) . ?
C23' C24' 1.358(12) . ?
C23' H23B 0.9500 . ?
C24' C25' 1.377(13) . ?
C24' H24B 0.9500 . ?
C25' C26' 1.396(12) . ?
C25' H25B 0.9500 . ?
C26' C30' 1.518(8) . ?
C27' C28' 1.527(8) . ?
C27' C29' 1.542(9) . ?
C27' H27B 1.0000 . ?
C28' H28D 0.9800 . ?
C28' H28E 0.9800 . ?
C28' H28F 0.9800 . ?
C29' H29D 0.9800 . ?
C29' H29E 0.9800 . ?
C29' H29F 0.9800 . ?
C30' C31' 1.518(14) . ?
C30' C32' 1.521(14) . ?
C30' H30B 1.0000 . ?
C31' H31D 0.9800 . ?
C31' H31E 0.9800 . ?
C31' H31F 0.9800 . ?
C32' H32D 0.9800 . ?
C32' H32E 0.9800 . ?
C32' H32F 0.9800 . ?
C33 C38 1.413(2) . ?
C33 C34 1.414(3) . ?
C33 K1 3.0250(17) 4_565 ?
C34 C35 1.395(2) . ?
C34 C39 1.517(3) . ?
C35 C36 1.383(3) . ?
C35 H35A 0.9500 . ?
C36 C37 1.376(3) . ?
C36 H36A 0.9500 . ?
C37 C38 1.400(3) . ?
C37 H37A 0.9500 . ?
C38 C42 1.515(3) . ?
C38 K1 3.3393(18) 4_565 ?
C39 C41 1.517(3) . ?
C39 C40 1.552(4) . ?
C39 H39A 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.528(3) . ?
C42 C44 1.536(3) . ?
C42 H42A 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.466(7) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 O1 1.422(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
O1 C47 1.392(5) . ?
C47 C48 1.517(7) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C45' C46' 1.536(14) . ?
C45' H45D 0.9800 . ?
C45' H45E 0.9800 . ?
C45' H45F 0.9800 . ?
C46' O1' 1.403(12) . ?
C46' H46C 0.9900 . ?
C46' H46D 0.9900 . ?
O1' C47' 1.369(15) . ?
C47' C48' 1.515(17) . ?
C47' H47C 0.9900 . ?
C47' H47D 0.9900 . ?
C48' H48D 0.9800 . ?
C48' H48E 0.9800 . ?
C48' H48F 0.9800 . ?
C49 C50 1.444(11) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.3900 . ?
C50 C55 1.3900 . ?
C51 C52 1.3900 . ?
C51 H51A 0.9500 . ?
C52 C53 1.3900 . ?
C52 H52A 0.9500 . ?
C53 C54 1.3900 . ?
C53 H53A 0.9500 . ?
C54 C55 1.3900 . ?
C54 H54A 0.9500 . ?
C55 H55A 0.9500 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 K1 N2 C3 69.7(3) . . . . ?
O1' K1 N2 C3 58.5(4) . . . . ?
N3 K1 N2 C3 163.3(4) . . . . ?
N4 K1 N2 C3 -56.5(3) 4_666 . . . ?
C33 K1 N2 C3 -91.7(3) 4_666 . . . ?
C38 K1 N2 C3 -108.2(3) 4_666 . . . ?
O1 K1 N2 N3 -93.61(11) . . . . ?
O1' K1 N2 N3 -104.8(2) . . . . ?
N4 K1 N2 N3 140.15(8) 4_666 . . . ?
C33 K1 N2 N3 104.96(10) 4_666 . . . ?
C38 K1 N2 N3 88.45(9) 4_666 . . . ?
C3 N2 N3 C10 -1.7(2) . . . . ?
K1 N2 N3 C10 170.79(15) . . . . ?
C3 N2 N3 K1 -172.48(17) . . . . ?
O1 K1 N3 C10 -66.1(4) . . . . ?
O1' K1 N3 C10 -71.8(5) . . . . ?
N2 K1 N3 C10 -150.1(5) . . . . ?
N4 K1 N3 C10 146.2(4) 4_666 . . . ?
C33 K1 N3 C10 105.3(4) 4_666 . . . ?
C38 K1 N3 C10 106.7(4) 4_666 . . . ?
O1 K1 N3 N2 83.97(11) . . . . ?
O1' K1 N3 N2 78.3(2) . . . . ?
N4 K1 N3 N2 -63.78(12) 4_666 . . . ?
C33 K1 N3 N2 -104.62(10) 4_666 . . . ?
C38 K1 N3 N2 -103.20(9) 4_666 . . . ?
N1 C1 C2 C3 135.3(6) . . . . ?
N1' C1 C2 C3 135.0(10) . . . . ?
C13 C1 C2 C3 -51.4(2) . . . . ?
N3 N2 C3 C4 -1.3(3) . . . . ?
K1 N2 C3 C4 -161.7(2) . . . . ?
N3 N2 C3 C2 174.24(15) . . . . ?
K1 N2 C3 C2 13.8(4) . . . . ?
C1 C2 C3 N2 114.51(19) . . . . ?
C1 C2 C3 C4 -70.0(2) . . . . ?
N2 C3 C4 C9 2.4(3) . . . . ?
C2 C3 C4 C9 -172.86(16) . . . . ?
N2 C3 C4 C5 -177.62(18) . . . . ?
C2 C3 C4 C5 7.1(3) . . . . ?
C9 C4 C5 C6 -1.2(3) . . . . ?
C3 C4 C5 C6 178.9(2) . . . . ?
C4 C5 C6 C7 1.6(3) . . . . ?
C5 C6 C7 C8 -0.3(3) . . . . ?
C6 C7 C8 C9 -1.4(3) . . . . ?
C5 C4 C9 C8 -0.5(3) . . . . ?
C3 C4 C9 C8 179.48(17) . . . . ?
C5 C4 C9 C10 179.32(17) . . . . ?
C3 C4 C9 C10 -0.7(2) . . . . ?
C7 C8 C9 C4 1.8(3) . . . . ?
C7 C8 C9 C10 -178.06(18) . . . . ?
N2 N3 C10 C11 -175.90(16) . . . . ?
K1 N3 C10 C11 -29.7(5) . . . . ?
N2 N3 C10 C9 3.3(2) . . . . ?
K1 N3 C10 C9 149.5(3) . . . . ?
C4 C9 C10 N3 -2.0(2) . . . . ?
C8 C9 C10 N3 177.78(17) . . . . ?
C4 C9 C10 C11 177.18(16) . . . . ?
C8 C9 C10 C11 -3.0(3) . . . . ?
N3 C10 C11 C12 -1.9(3) . . . . ?
C9 C10 C11 C12 178.96(19) . . . . ?
C33 N4 C12 C11 -4.6(2) . . . . ?
K1 N4 C12 C11 152.40(18) 4_565 . . . ?
C33 N4 C12 C17 175.80(14) . . . . ?
K1 N4 C12 C17 -27.2(3) 4_565 . . . ?
C10 C11 C12 N4 169.9(2) . . . . ?
C10 C11 C12 C17 -10.6(3) . . . . ?
N1 C1 C13 C14 -119.9(5) . . . . ?
N1' C1 C13 C14 -121.4(11) . . . . ?
C2 C1 C13 C14 65.8(2) . . . . ?
N1 C1 C13 C15 -0.3(5) . . . . ?
N1' C1 C13 C15 -1.8(11) . . . . ?
C2 C1 C13 C15 -174.58(17) . . . . ?
N1 C1 C13 C16 119.1(5) . . . . ?
N1' C1 C13 C16 117.6(11) . . . . ?
C2 C1 C13 C16 -55.2(2) . . . . ?
N4 C12 C17 C18 129.06(16) . . . . ?
C11 C12 C17 C18 -50.5(2) . . . . ?
N4 C12 C17 C20 9.4(2) . . . . ?
C11 C12 C17 C20 -170.14(16) . . . . ?
N4 C12 C17 C19 -108.70(17) . . . . ?
C11 C12 C17 C19 71.8(2) . . . . ?
C2 C1 N1 C21 -2.7(11) . . . . ?
C13 C1 N1 C21 -176.4(6) . . . . ?
C1 N1 C21 C22 74.7(12) . . . . ?
C1 N1 C21 C26 -112.3(16) . . . . ?
N1 C21 C22 C23 176.3(6) . . . . ?
C26 C21 C22 C23 3.7(17) . . . . ?
N1 C21 C22 C27 1.3(11) . . . . ?
C26 C21 C22 C27 -171.2(15) . . . . ?
C21 C22 C23 C24 -1.0(8) . . . . ?
C27 C22 C23 C24 173.8(5) . . . . ?
C22 C23 C24 C25 -0.3(11) . . . . ?
C23 C24 C25 C26 -1(2) . . . . ?
C24 C25 C26 C21 4(3) . . . . ?
C24 C25 C26 C30 -171.8(18) . . . . ?
C22 C21 C26 C25 -5(3) . . . . ?
N1 C21 C26 C25 -178.0(16) . . . . ?
C22 C21 C26 C30 170.5(16) . . . . ?
N1 C21 C26 C30 -2(3) . . . . ?
C23 C22 C27 C28 -102.0(5) . . . . ?
C21 C22 C27 C28 72.6(6) . . . . ?
C23 C22 C27 C29 22.5(5) . . . . ?
C21 C22 C27 C29 -162.9(6) . . . . ?
C25 C26 C30 C32 -27(3) . . . . ?
C21 C26 C30 C32 158(2) . . . . ?
C25 C26 C30 C31 95(3) . . . . ?
C21 C26 C30 C31 -81(3) . . . . ?
N1 C1 N1' C21' 167(8) . . . . ?
C2 C1 N1' C21' -15(2) . . . . ?
C13 C1 N1' C21' 172.3(15) . . . . ?
C1 N1' C21' C26' -108(3) . . . . ?
C1 N1' C21' C22' 78(3) . . . . ?
C26' C21' C22' C23' 6(3) . . . . ?
N1' C21' C22' C23' 179.7(14) . . . . ?
C26' C21' C22' C27' -171(3) . . . . ?
N1' C21' C22' C27' 2(2) . . . . ?
C21' C22' C23' C24' -1.6(18) . . . . ?
C27' C22' C23' C24' 176.3(11) . . . . ?
C22' C23' C24' C25' -4(2) . . . . ?
C23' C24' C25' C26' 4(4) . . . . ?
C24' C25' C26' C21' 1(6) . . . . ?
C24' C25' C26' C30' -172(3) . . . . ?
C22' C21' C26' C25' -6(6) . . . . ?
N1' C21' C26' C25' -180(3) . . . . ?
C22' C21' C26' C30' 167(3) . . . . ?
N1' C21' C26' C30' -6(6) . . . . ?
C23' C22' C27' C28' -69.5(10) . . . . ?
C21' C22' C27' C28' 108.3(13) . . . . ?
C23' C22' C27' C29' 52.5(10) . . . . ?
C21' C22' C27' C29' -129.7(12) . . . . ?
C25' C26' C30' C31' 97(6) . . . . ?
C21' C26' C30' C31' -77(6) . . . . ?
C25' C26' C30' C32' -32(6) . . . . ?
C21' C26' C30' C32' 154(4) . . . . ?
C12 N4 C33 C38 93.4(2) . . . . ?
K1 N4 C33 C38 -76.05(14) 4_565 . . . ?
C12 N4 C33 C34 -94.9(2) . . . . ?
K1 N4 C33 C34 95.66(14) 4_565 . . . ?
C12 N4 C33 K1 169.41(16) . . . 4_565 ?
C38 C33 C34 C35 1.9(3) . . . . ?
N4 C33 C34 C35 -169.84(16) . . . . ?
K1 C33 C34 C35 -97.35(16) 4_565 . . . ?
C38 C33 C34 C39 -174.74(17) . . . . ?
N4 C33 C34 C39 13.5(3) . . . . ?
K1 C33 C34 C39 86.03(18) 4_565 . . . ?
C33 C34 C35 C36 -0.9(3) . . . . ?
C39 C34 C35 C36 175.74(19) . . . . ?
C34 C35 C36 C37 -0.9(3) . . . . ?
C35 C36 C37 C38 1.7(3) . . . . ?
C36 C37 C38 C33 -0.7(3) . . . . ?
C36 C37 C38 C42 -178.39(17) . . . . ?
C36 C37 C38 K1 73.44(19) . . . 4_565 ?
C34 C33 C38 C37 -1.1(2) . . . . ?
N4 C33 C38 C37 170.57(15) . . . . ?
K1 C33 C38 C37 106.89(15) 4_565 . . . ?
C34 C33 C38 C42 176.53(17) . . . . ?
N4 C33 C38 C42 -11.8(2) . . . . ?
K1 C33 C38 C42 -75.49(16) 4_565 . . . ?
C34 C33 C38 K1 -107.98(16) . . . 4_565 ?
N4 C33 C38 K1 63.68(13) . . . 4_565 ?
C35 C34 C39 C41 37.0(3) . . . . ?
C33 C34 C39 C41 -146.5(2) . . . . ?
C35 C34 C39 C40 -85.4(2) . . . . ?
C33 C34 C39 C40 91.2(2) . . . . ?
C37 C38 C42 C43 -57.2(2) . . . . ?
C33 C38 C42 C43 125.19(18) . . . . ?
K1 C38 C42 C43 63.86(16) 4_565 . . . ?
C37 C38 C42 C44 64.3(2) . . . . ?
C33 C38 C42 C44 -113.3(2) . . . . ?
K1 C38 C42 C44 -174.67(17) 4_565 . . . ?
C45 C46 O1 C47 72.8(7) . . . . ?
C45 C46 O1 K1 -91.0(4) . . . . ?
O1' K1 O1 C47 -35.5(10) . . . . ?
N2 K1 O1 C47 -162.9(6) . . . . ?
N3 K1 O1 C47 168.1(6) . . . . ?
N4 K1 O1 C47 -33.2(6) 4_666 . . . ?
C33 K1 O1 C47 -2.8(6) 4_666 . . . ?
C38 K1 O1 C47 10.9(7) 4_666 . . . ?
O1' K1 O1 C46 126.8(10) . . . . ?
N2 K1 O1 C46 -0.7(4) . . . . ?
N3 K1 O1 C46 -29.7(4) . . . . ?
N4 K1 O1 C46 129.0(4) 4_666 . . . ?
C33 K1 O1 C46 159.5(3) 4_666 . . . ?
C38 K1 O1 C46 173.1(3) 4_666 . . . ?
C46 O1 C47 C48 171.3(6) . . . . ?
K1 O1 C47 C48 -24.9(9) . . . . ?
C45' C46' O1' C47' -96(2) . . . . ?
C45' C46' O1' K1 76.1(12) . . . . ?
O1 K1 O1' C47' 106(2) . . . . ?
N2 K1 O1' C47' 158(2) . . . . ?
N3 K1 O1' C47' 130(2) . . . . ?
N4 K1 O1' C47' -72(2) 4_666 . . . ?
C33 K1 O1' C47' -48(2) 4_666 . . . ?
C38 K1 O1' C47' -47(2) 4_666 . . . ?
O1 K1 O1' C46' -64.4(10) . . . . ?
N2 K1 O1' C46' -12.2(9) . . . . ?
N3 K1 O1' C46' -40.5(9) . . . . ?
N4 K1 O1' C46' 117.6(9) 4_666 . . . ?
C33 K1 O1' C46' 142.0(8) 4_666 . . . ?
C38 K1 O1' C46' 142.3(8) 4_666 . . . ?
C46' O1' C47' C48' 171(2) . . . . ?
K1 O1' C47' C48' 0(3) . . . . ?
C55 C50 C51 C52 0.0 . . . . ?
C49 C50 C51 C52 178.7(10) . . . . ?
C50 C51 C52 C53 0.0 . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
C53 C54 C55 C50 0.0 . . . . ?
C51 C50 C55 C54 0.0 . . . . ?
C49 C50 C55 C54 -178.5(12) . . . . ?
