# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2012


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#  This CIF contains data from an original supplementary publication 
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#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
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data_rcmnpabs1p21c
_database_code_depnum_ccdc_archive 'CCDC 874370'
#TrackingRef '- struc1l.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C98 H114 K4 N10 Np4 O28'
_chemical_formula_weight         2984.39

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'
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'
Np Np -11.4937 4.1493 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c '

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'

_cell_length_a                   13.036(6)
_cell_length_b                   15.566(6)
_cell_length_c                   26.445(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.082(5)
_cell_angle_gamma                90.00
_cell_volume                     5365(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    3739
_cell_measurement_theta_min      4.84
_cell_measurement_theta_max      21.99

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2888
_exptl_absorpt_coefficient_mu    4.075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7921
_exptl_absorpt_correction_T_max  0.8540
_exptl_absorpt_process_details   'SADABS 2008/1 Bruker AXS Madison WI USA'

_exptl_special_details           
;
Due to the radiation and contamination hazards imposed by 237-Np, the crystal was contained inside a plastic
microRT tube. The crystal was small and weakly diffractining and frames collected at 180 seconds exposure.
Repeated attempts were made to grow larger crystals, but with the limited availability of neptunium and
the difficulties involved in the the preparation of samples the strongest diffracting crystal was chosen after
numerous attempts. All none H atomes were refined anistropically with restrainins applied for C33, C34, C35,
C42, C43, C44, C48, K2, O9, O13, O14 and O10. Hydrogen atomes are in calculated positions.
Contact roycopping@gmail.com for further details.

;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25078
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_av_sigmaI/netI    0.0790
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         4.81
_diffrn_reflns_theta_max         22.71
_reflns_number_total             7076
_reflns_number_gt                4930
_reflns_threshold_expression     >2sigma(I)

_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
Restraints used to stabilize C4 C33 C34 C35 C42 C43 C44 C48 K2 O9 O10 O13 o14 atoms
DELU 0.002 C4 C33 C34 C35 C42 C43 C44 C48 K2 O9 O10 O13 o14
SIMU 0.002 C4 C33 C34 C35 C42 C43 C44 C48 K2 O9 O10 O13 o14
ISOR 0.02 C4 C33 C34 C35 C42 C43 C44 C48 K2 O9 O10 O13 o14
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0377P)^2^+12.3705P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7076
_refine_ls_number_parameters     649
_refine_ls_number_restraints     163
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.0911
_refine_ls_wR_factor_gt          0.0790
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C47 C 0.3655(13) 1.1822(14) 0.3377(9) 0.106(6) Uani 1 1 d . . .
H47 H 0.3439 1.2322 0.3551 0.127 Uiso 1 1 calc R . .
C1 C 0.1954(8) 0.7419(7) 0.4718(4) 0.036(3) Uani 1 1 d . . .
C2 C 0.1513(9) 0.6792(7) 0.4390(5) 0.048(3) Uani 1 1 d . . .
H2 H 0.0974 0.6944 0.4160 0.058 Uiso 1 1 calc R . .
C3 C 0.1875(11) 0.5959(9) 0.4408(6) 0.077(4) Uani 1 1 d . . .
H3 H 0.1570 0.5540 0.4192 0.093 Uiso 1 1 calc R . .
C4 C 0.2680(13) 0.5711(10) 0.4736(7) 0.100(5) Uani 1 1 d U . .
H4 H 0.2927 0.5137 0.4738 0.120 Uiso 1 1 calc R . .
C5 C 0.3097(11) 0.6311(8) 0.5050(6) 0.082(5) Uani 1 1 d . . .
H5 H 0.3632 0.6140 0.5277 0.099 Uiso 1 1 calc R . .
C6 C 0.2780(8) 0.7167(7) 0.5055(4) 0.039(3) Uani 1 1 d . . .
C7 C 0.3219(8) 0.7733(8) 0.5432(4) 0.041(3) Uani 1 1 d . . .
H7 H 0.3633 0.7475 0.5689 0.049 Uiso 1 1 calc R . .
C8 C 0.3613(8) 0.8984(7) 0.5886(4) 0.037(3) Uani 1 1 d . . .
H8A H 0.3091 0.9243 0.6107 0.045 Uiso 1 1 calc R . .
H8B H 0.4014 0.8562 0.6089 0.045 Uiso 1 1 calc R . .
C9 C 0.4305(7) 0.9663(7) 0.5693(4) 0.035(3) Uani 1 1 d . . .
H9A H 0.4626 0.9972 0.5983 0.042 Uiso 1 1 calc R . .
H9B H 0.4860 0.9393 0.5498 0.042 Uiso 1 1 calc R . .
C10 C 0.4143(8) 1.1026(7) 0.5342(4) 0.035(3) Uani 1 1 d . . .
H10 H 0.4761 1.1107 0.5533 0.042 Uiso 1 1 calc R . .
C11 C 0.3793(8) 1.1757(6) 0.5068(4) 0.031(3) Uani 1 1 d . . .
C12 C 0.4366(9) 1.2527(8) 0.5092(4) 0.051(3) Uani 1 1 d . . .
H12 H 0.5005 1.2529 0.5271 0.061 Uiso 1 1 calc R . .
C13 C 0.4036(10) 1.3262(8) 0.4869(5) 0.063(4) Uani 1 1 d . . .
H13 H 0.4438 1.3768 0.4901 0.075 Uiso 1 1 calc R . .
C14 C 0.3117(10) 1.3286(8) 0.4595(5) 0.053(3) Uani 1 1 d . . .
H14 H 0.2888 1.3803 0.4439 0.064 Uiso 1 1 calc R . .
C15 C 0.2546(9) 1.2543(7) 0.4554(4) 0.044(3) Uani 1 1 d . . .
H15 H 0.1922 1.2560 0.4363 0.052 Uiso 1 1 calc R . .
C16 C 0.2838(8) 1.1764(7) 0.4778(4) 0.035(3) Uani 1 1 d . . .
C17 C 0.0138(8) 1.2310(7) 0.3891(4) 0.032(3) Uani 1 1 d . . .
C18 C -0.0111(8) 1.3069(7) 0.4151(4) 0.036(3) Uani 1 1 d . . .
H18 H -0.0525 1.3034 0.4442 0.043 Uiso 1 1 calc R . .
C19 C 0.0228(9) 1.3855(8) 0.3996(5) 0.051(3) Uani 1 1 d . . .
H19 H 0.0072 1.4352 0.4188 0.061 Uiso 1 1 calc R . .
C20 C 0.0806(9) 1.3938(8) 0.3553(5) 0.051(3) Uani 1 1 d . . .
H20 H 0.1032 1.4485 0.3442 0.062 Uiso 1 1 calc R . .
C21 C 0.1033(9) 1.3214(7) 0.3289(5) 0.046(3) Uani 1 1 d . . .
H21 H 0.1418 1.3266 0.2989 0.056 Uiso 1 1 calc R . .
C22 C 0.0719(8) 1.2388(7) 0.3444(4) 0.035(3) Uani 1 1 d . . .
C23 C 0.1035(8) 1.1643(8) 0.3145(4) 0.038(3) Uani 1 1 d . . .
H23 H 0.1470 1.1763 0.2870 0.045 Uiso 1 1 calc R . .
C24 C 0.1254(8) 1.0247(7) 0.2854(4) 0.041(3) Uani 1 1 d . . .
H24A H 0.1819 0.9929 0.3025 0.049 Uiso 1 1 calc R . .
H24B H 0.1543 1.0564 0.2565 0.049 Uiso 1 1 calc R . .
C25 C 0.0460(8) 0.9637(7) 0.2670(4) 0.043(3) Uani 1 1 d . . .
H25A H -0.0103 0.9960 0.2500 0.051 Uiso 1 1 calc R . .
H25B H 0.0763 0.9246 0.2418 0.051 Uiso 1 1 calc R . .
C26 C -0.0032(8) 0.8326(8) 0.3023(4) 0.036(3) Uani 1 1 d . . .
H26 H 0.0221 0.8110 0.2713 0.043 Uiso 1 1 calc R . .
C27 C -0.0455(8) 0.7688(7) 0.3362(4) 0.034(3) Uani 1 1 d . . .
C28 C -0.0378(9) 0.6820(7) 0.3216(4) 0.045(3) Uani 1 1 d . . .
H28 H -0.0044 0.6676 0.2911 0.054 Uiso 1 1 calc R . .
C29 C -0.0782(10) 0.6179(8) 0.3509(5) 0.054(3) Uani 1 1 d . . .
H29 H -0.0721 0.5595 0.3410 0.065 Uiso 1 1 calc R . .
C30 C -0.1275(9) 0.6387(8) 0.3949(5) 0.054(4) Uani 1 1 d . . .
H30 H -0.1549 0.5938 0.4149 0.065 Uiso 1 1 calc R . .
C31 C -0.1384(9) 0.7219(8) 0.4107(5) 0.046(3) Uani 1 1 d . . .
H31A H -0.1736 0.7336 0.4410 0.056 Uiso 1 1 calc R . .
C32 C -0.0971(8) 0.7918(8) 0.3819(4) 0.042(3) Uani 1 1 d . . .
C33 C 0.6544(12) 0.8176(14) 0.3355(7) 0.1177(18) Uani 1 1 d U . .
H33A H 0.6800 0.8179 0.3709 0.141 Uiso 1 1 calc R . .
H33B H 0.6860 0.7685 0.3179 0.141 Uiso 1 1 calc R . .
C34 C 0.6811(13) 0.8934(14) 0.3120(7) 0.1175(18) Uani 1 1 d U . .
H34A H 0.7560 0.9026 0.3160 0.141 Uiso 1 1 calc R . .
H34B H 0.6457 0.9420 0.3284 0.141 Uiso 1 1 calc R . .
C35 C 0.6814(14) 0.9620(14) 0.2347(8) 0.118(2) Uani 1 1 d U . .
H35A H 0.7570 0.9672 0.2368 0.142 Uiso 1 1 calc R . .
H35B H 0.6524 1.0125 0.2521 0.142 Uiso 1 1 calc R . .
C36 C 0.6501(11) 0.9657(13) 0.1823(9) 0.134(8) Uani 1 1 d . . .
H36A H 0.6803 1.0169 0.1661 0.161 Uiso 1 1 calc R . .
H36B H 0.6747 0.9140 0.1644 0.161 Uiso 1 1 calc R . .
C37 C 0.5001(14) 0.9699(13) 0.1300(9) 0.130(8) Uani 1 1 d . . .
H37A H 0.5236 0.9181 0.1119 0.156 Uiso 1 1 calc R . .
H37B H 0.5245 1.0211 0.1117 0.156 Uiso 1 1 calc R . .
C38 C 0.3833(14) 0.9706(14) 0.1317(8) 0.117(7) Uani 1 1 d . . .
H38A H 0.3598 1.0187 0.1531 0.140 Uiso 1 1 calc R . .
H38B H 0.3539 0.9784 0.0972 0.140 Uiso 1 1 calc R . .
C39 C 0.2424(11) 0.8824(14) 0.1522(7) 0.103(6) Uani 1 1 d . . .
H39A H 0.2140 0.8881 0.1173 0.124 Uiso 1 1 calc R . .
H39B H 0.2116 0.9277 0.1734 0.124 Uiso 1 1 calc R . .
C40 C 0.2179(11) 0.7951(14) 0.1730(6) 0.098(6) Uani 1 1 d . . .
H40A H 0.1436 0.7834 0.1692 0.118 Uiso 1 1 calc R . .
H40B H 0.2558 0.7504 0.1544 0.118 Uiso 1 1 calc R . .
C41 C 0.2276(12) 0.7146(15) 0.2452(6) 0.096(6) Uani 1 1 d . . .
H41A H 0.2681 0.6705 0.2275 0.115 Uiso 1 1 calc R . .
H41B H 0.1540 0.7007 0.2403 0.115 Uiso 1 1 calc R . .
C42 C 0.2543(12) 0.7134(13) 0.2999(7) 0.118(2) Uani 1 1 d U . .
H42A H 0.2169 0.7596 0.3174 0.141 Uiso 1 1 calc R . .
H42B H 0.2339 0.6577 0.3147 0.141 Uiso 1 1 calc R . .
C43 C 0.4012(12) 0.7292(13) 0.3590(7) 0.1201(18) Uani 1 1 d U . .
H43A H 0.3797 0.6773 0.3777 0.144 Uiso 1 1 calc R . .
H43B H 0.3739 0.7805 0.3763 0.144 Uiso 1 1 calc R . .
C44 C 0.5169(12) 0.7337(14) 0.3568(8) 0.1186(17) Uani 1 1 d U . .
H44A H 0.5469 0.7306 0.3914 0.142 Uiso 1 1 calc R . .
H44B H 0.5430 0.6843 0.3372 0.142 Uiso 1 1 calc R . .
C45 C 0.3805(12) 1.0377(12) 0.3322(7) 0.077(4) Uani 1 1 d . . .
H45A H 0.3686 0.9836 0.3477 0.093 Uiso 1 1 calc R . .
C46 C 0.3505(11) 1.1065(15) 0.3562(6) 0.076(5) Uani 1 1 d . . .
H46 H 0.3173 1.1007 0.3877 0.092 Uiso 1 1 calc R . .
C49 C 0.4431(16) 1.1112(15) 0.2694(7) 0.125(8) Uani 1 1 d . . .
H49 H 0.4782 1.1104 0.2382 0.150 Uiso 1 1 calc R . .
K1 K -0.03377(16) 0.86357(14) 0.49518(9) 0.0335(6) Uani 1 1 d . . .
K2 K 0.4383(3) 0.8652(3) 0.24932(18) 0.1173(13) Uani 1 1 d U . .
N1 N 0.3751(6) 1.0276(6) 0.5371(3) 0.031(2) Uani 1 1 d . . .
N2 N 0.3106(6) 0.8549(6) 0.5456(3) 0.033(2) Uani 1 1 d . . .
N3 N 0.0801(6) 1.0852(6) 0.3206(3) 0.034(2) Uani 1 1 d . . .
N4 N 0.0044(6) 0.9131(6) 0.3084(3) 0.036(2) Uani 1 1 d . . .
N5 N 0.4242(10) 1.0377(10) 0.2899(6) 0.095(4) Uani 1 1 d . . .
C48 C 0.4177(17) 1.1889(15) 0.2880(8) 0.127(7) Uani 1 1 d U . .
H48A H 0.4314 1.2417 0.2714 0.152 Uiso 1 1 calc R . .
Np1 Np 0.22454(3) 0.95873(3) 0.483531(15) 0.02667(13) Uani 1 1 d . . .
Np2 Np -0.04022(3) 1.01191(3) 0.384474(15) 0.02767(14) Uani 1 1 d . . .
O1 O 0.3207(5) 0.9379(4) 0.4354(3) 0.0393(18) Uani 1 1 d . . .
O2 O 0.1268(4) 0.9774(4) 0.5338(2) 0.0279(16) Uani 1 1 d . . .
O3 O -0.1507(5) 1.0430(5) 0.3450(2) 0.0410(19) Uani 1 1 d . . .
O4 O 0.0767(5) 0.9815(4) 0.4227(2) 0.0320(17) Uani 1 1 d . . .
O5 O 0.1580(5) 0.8191(4) 0.4713(3) 0.0366(18) Uani 1 1 d . . .
O6 O 0.2278(5) 1.1086(4) 0.4719(3) 0.0380(19) Uani 1 1 d . . .
O7 O -0.0169(5) 1.1578(5) 0.4068(3) 0.0389(19) Uani 1 1 d . . .
O8 O -0.1066(5) 0.8708(5) 0.3971(3) 0.0381(19) Uani 1 1 d . . .
O9 O 0.6543(8) 0.8914(9) 0.2602(5) 0.1173(18) Uani 1 1 d U . .
O10 O 0.5403(9) 0.9699(8) 0.1789(5) 0.117(3) Uani 1 1 d U . .
O11 O 0.3505(7) 0.8916(8) 0.1520(4) 0.093(3) Uani 1 1 d . . .
O12 O 0.2473(7) 0.7938(9) 0.2250(4) 0.087(3) Uani 1 1 d . . .
O13 O 0.3635(8) 0.7257(8) 0.3066(5) 0.1180(18) Uani 1 1 d U . .
O14 O 0.5454(8) 0.8086(9) 0.3344(5) 0.1183(17) Uani 1 1 d U . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C47 0.071(12) 0.109(16) 0.14(2) -0.032(14) 0.007(12) 0.032(11)
C1 0.029(7) 0.025(7) 0.053(8) -0.008(6) 0.007(6) -0.005(5)
C2 0.045(8) 0.036(8) 0.064(9) -0.010(7) -0.003(6) -0.003(6)
C3 0.067(10) 0.060(10) 0.104(13) -0.015(9) -0.024(9) -0.013(8)
C4 0.107(12) 0.048(9) 0.144(13) 0.001(9) -0.040(11) 0.012(8)
C5 0.089(12) 0.042(9) 0.114(14) -0.009(9) -0.046(10) 0.004(8)
C6 0.039(7) 0.027(7) 0.052(8) 0.005(6) -0.004(6) 0.010(5)
C7 0.036(7) 0.041(8) 0.046(8) 0.013(6) -0.008(6) 0.003(6)
C8 0.029(6) 0.041(7) 0.042(7) 0.011(6) -0.005(5) 0.007(5)
C9 0.028(6) 0.043(7) 0.033(7) 0.003(5) -0.004(5) 0.002(5)
C10 0.023(6) 0.051(8) 0.029(7) 0.000(6) -0.005(5) -0.001(5)
C11 0.035(7) 0.033(7) 0.024(6) 0.002(5) 0.000(5) -0.010(5)
C12 0.053(8) 0.054(9) 0.045(8) 0.003(7) -0.010(6) -0.026(7)
C13 0.067(10) 0.037(8) 0.084(11) 0.018(7) -0.010(8) -0.024(7)
C14 0.057(9) 0.042(8) 0.061(9) 0.006(7) -0.013(7) 0.002(6)
C15 0.035(7) 0.044(8) 0.051(8) 0.001(6) 0.001(6) 0.000(6)
C16 0.036(7) 0.037(7) 0.034(7) -0.006(6) 0.013(6) -0.003(6)
C17 0.034(7) 0.030(7) 0.031(7) 0.017(6) -0.017(5) 0.001(5)
C18 0.034(7) 0.024(7) 0.051(8) 0.006(6) -0.003(6) -0.004(5)
C19 0.053(8) 0.047(8) 0.052(9) 0.000(7) -0.002(7) -0.003(6)
C20 0.062(9) 0.030(8) 0.062(9) 0.011(7) -0.006(7) -0.011(6)
C21 0.054(8) 0.041(8) 0.044(8) 0.009(6) -0.006(6) -0.007(6)
C22 0.038(7) 0.043(8) 0.024(7) 0.006(6) -0.008(5) 0.004(5)
C23 0.024(6) 0.062(9) 0.027(7) 0.013(6) 0.000(5) -0.001(6)
C24 0.040(7) 0.051(8) 0.032(7) 0.000(6) 0.010(5) 0.002(6)
C25 0.049(7) 0.054(8) 0.025(6) -0.011(6) 0.008(5) -0.001(6)
C26 0.034(7) 0.056(9) 0.016(6) -0.007(6) -0.002(5) 0.000(6)
C27 0.039(7) 0.032(7) 0.032(7) -0.005(6) -0.006(6) 0.003(5)
C28 0.053(8) 0.043(8) 0.039(8) -0.008(6) 0.001(6) 0.001(6)
C29 0.062(9) 0.052(9) 0.048(9) -0.017(7) 0.001(7) -0.002(7)
C30 0.057(9) 0.044(9) 0.061(10) 0.020(7) -0.011(7) -0.020(6)
C31 0.046(8) 0.048(9) 0.045(8) -0.002(7) 0.008(6) -0.008(6)
C32 0.029(7) 0.061(9) 0.036(8) -0.015(7) -0.013(6) 0.000(6)
C33 0.069(3) 0.168(4) 0.115(4) -0.045(3) -0.034(3) 0.024(3)
C34 0.068(2) 0.166(5) 0.116(4) -0.047(3) -0.035(3) 0.023(3)
C35 0.071(3) 0.164(5) 0.118(4) -0.047(3) -0.029(3) 0.020(3)
C36 0.034(9) 0.147(18) 0.22(3) -0.031(16) 0.010(12) 0.000(10)
C37 0.070(13) 0.134(18) 0.19(2) -0.010(16) 0.041(14) -0.017(11)
C38 0.096(15) 0.144(19) 0.110(16) -0.027(14) -0.015(12) -0.021(13)
C39 0.039(10) 0.19(2) 0.084(13) -0.020(13) 0.008(9) 0.006(11)
C40 0.046(10) 0.18(2) 0.065(13) -0.032(12) -0.009(9) -0.020(11)
C41 0.045(10) 0.17(2) 0.074(13) -0.016(13) -0.005(9) 0.009(11)
C42 0.070(3) 0.170(5) 0.112(4) -0.033(4) -0.028(3) 0.021(3)
C43 0.071(3) 0.172(4) 0.115(4) -0.042(3) -0.030(3) 0.024(3)
C44 0.071(3) 0.170(4) 0.113(4) -0.042(3) -0.031(3) 0.025(3)
C45 0.075(11) 0.093(13) 0.064(12) 0.007(10) -0.018(9) 0.016(10)
C46 0.056(10) 0.112(15) 0.062(11) 0.021(12) 0.007(8) -0.002(10)
C49 0.17(2) 0.113(17) 0.098(15) 0.068(14) 0.057(14) 0.029(14)
K1 0.0267(13) 0.0383(15) 0.0355(15) 0.0018(11) 0.0004(11) 0.0013(10)
K2 0.080(2) 0.112(3) 0.158(3) -0.038(2) -0.061(2) 0.014(2)
N1 0.030(5) 0.039(6) 0.022(5) 0.000(4) -0.007(4) -0.001(4)
N2 0.023(5) 0.038(6) 0.037(6) -0.002(5) -0.007(4) -0.005(4)
N3 0.028(5) 0.046(6) 0.028(5) 0.009(5) -0.002(4) -0.006(4)
N4 0.040(6) 0.037(6) 0.030(6) -0.008(5) 0.005(4) -0.002(4)
N5 0.093(10) 0.127(13) 0.065(10) 0.014(9) 0.022(8) 0.018(9)
C48 0.158(15) 0.113(14) 0.110(14) 0.030(12) 0.029(12) 0.029(12)
Np1 0.0196(2) 0.0334(3) 0.0270(3) 0.0013(2) 0.00089(17) 0.00168(18)
Np2 0.0234(2) 0.0357(3) 0.0239(2) 0.0003(2) -0.00158(17) 0.00193(19)
O1 0.029(4) 0.057(5) 0.031(4) 0.004(4) 0.013(3) -0.001(4)
O2 0.025(4) 0.033(4) 0.025(4) 0.003(3) 0.001(3) 0.004(3)
O3 0.030(4) 0.067(5) 0.026(4) 0.006(4) -0.015(3) 0.001(4)
O4 0.030(4) 0.035(4) 0.031(4) 0.001(3) -0.009(3) 0.001(3)
O5 0.029(4) 0.038(5) 0.043(5) -0.005(4) -0.002(3) 0.010(3)
O6 0.029(4) 0.031(4) 0.054(5) 0.007(4) -0.007(4) -0.007(3)
O7 0.042(5) 0.043(5) 0.033(5) 0.004(4) 0.005(4) 0.002(4)
O8 0.037(5) 0.046(5) 0.032(5) -0.015(4) 0.003(4) -0.003(4)
O9 0.070(2) 0.164(5) 0.116(4) -0.046(3) -0.031(3) 0.021(3)
O10 0.085(6) 0.128(8) 0.135(6) -0.044(5) -0.042(4) 0.019(5)
O11 0.042(7) 0.118(10) 0.119(10) -0.036(8) -0.004(6) 0.008(6)
O12 0.054(6) 0.144(11) 0.064(8) -0.026(7) -0.016(6) 0.017(7)
O13 0.070(3) 0.170(4) 0.113(4) -0.035(3) -0.029(3) 0.022(3)
O14 0.070(3) 0.170(4) 0.114(3) -0.045(3) -0.031(3) 0.025(3)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C47 C46 1.29(2) . ?
C47 C48 1.50(3) . ?
C47 H47 0.9500 . ?
C1 O5 1.297(11) . ?
C1 C2 1.420(14) . ?
C1 C6 1.440(15) . ?
C2 C3 1.380(16) . ?
C2 H2 0.9500 . ?
C3 C4 1.402(19) . ?
C3 H3 0.9500 . ?
C4 C5 1.357(19) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(15) . ?
C5 H5 0.9500 . ?
C6 C7 1.441(15) . ?
C7 N2 1.279(12) . ?
C7 H7 0.9500 . ?
C8 C9 1.487(13) . ?
C8 N2 1.469(12) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N1 1.461(12) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N1 1.278(12) . ?
C10 C11 1.420(14) . ?
C10 H10 0.9500 . ?
C11 C12 1.414(14) . ?
C11 C16 1.450(14) . ?
C12 C13 1.353(15) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(16) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(15) . ?
C14 H14 0.9500 . ?
C15 C16 1.399(15) . ?
C15 H15 0.9500 . ?
C16 O6 1.290(11) . ?
C16 K1 3.407(11) 3_576 ?
C17 O7 1.299(11) . ?
C17 C18 1.408(14) . ?
C17 C22 1.422(14) . ?
C17 K1 3.402(11) 3_576 ?
C18 C19 1.366(14) . ?
C18 H18 0.9500 . ?
C19 C20 1.410(16) . ?
C19 H19 0.9500 . ?
C20 C21 1.361(15) . ?
C20 H20 0.9500 . ?
C21 C22 1.411(14) . ?
C21 H21 0.9500 . ?
C22 C23 1.467(15) . ?
C23 N3 1.279(12) . ?
C23 H23 0.9500 . ?
C24 N3 1.456(12) . ?
C24 C25 1.481(14) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 N4 1.462(13) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 N4 1.267(12) . ?
C26 C27 1.453(14) . ?
C26 H26 0.9500 . ?
C27 C28 1.410(14) . ?
C27 C32 1.439(14) . ?
C28 C29 1.375(16) . ?
C28 H28 0.9500 . ?
C29 C30 1.377(16) . ?
C29 H29 0.9500 . ?
C30 C31 1.368(15) . ?
C30 H30 0.9500 . ?
C31 C32 1.439(16) . ?
C31 H31A 0.9500 . ?
C32 O8 1.301(12) . ?
C33 C34 1.38(2) . ?
C33 O14 1.427(18) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 O9 1.408(19) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 O9 1.34(2) . ?
C35 C36 1.44(3) . ?
C35 K2 3.54(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 O10 1.434(17) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 O10 1.38(2) . ?
C37 C38 1.52(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 O11 1.410(19) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 O11 1.417(16) . ?
C39 C40 1.50(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 O12 1.421(17) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 O12 1.369(19) . ?
C41 C42 1.48(2) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 O13 1.444(17) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 O13 1.464(19) . ?
C43 C44 1.51(2) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 O14 1.36(2) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 N5 1.265(18) . ?
C45 C46 1.31(2) . ?
C45 H45A 0.9500 . ?
C46 H46 0.9500 . ?
C49 N5 1.29(2) . ?
C49 C48 1.35(2) . ?
C49 H49 0.9500 . ?
K1 O7 2.683(7) 3_576 ?
K1 O5 2.682(7) . ?
K1 O6 2.726(7) 3_576 ?
K1 O8 2.747(7) . ?
K1 O2 2.855(6) 3_576 ?
K1 O2 2.912(7) . ?
K1 O4 3.036(7) . ?
K1 O4 3.300(7) 3_576 ?
K1 C17 3.402(11) 3_576 ?
K1 C16 3.407(11) 3_576 ?
K1 Np1 3.769(2) 3_576 ?
K1 Np2 3.834(3) 3_576 ?
K2 O14 2.769(13) . ?
K2 O12 2.791(11) . ?
K2 O11 2.827(12) . ?
K2 O13 2.832(15) . ?
K2 O10 2.826(16) . ?
K2 O9 2.854(12) . ?
K2 N5 2.899(16) . ?
K2 C48 3.48(2) 2_645 ?
N1 Np1 2.627(8) . ?
N2 Np1 2.549(9) . ?
N3 Np2 2.591(8) . ?
N4 Np2 2.607(8) . ?
C48 K2 3.48(2) 2_655 ?
C48 H48A 0.9500 . ?
Np1 O1 1.832(6) . ?
Np1 O2 1.881(6) . ?
Np1 O6 2.354(7) . ?
Np1 O5 2.360(7) . ?
Np1 O4 2.512(6) . ?
Np1 K1 3.769(2) 3_576 ?
Np2 O3 1.827(6) . ?
Np2 O4 1.873(6) . ?
Np2 O7 2.365(7) . ?
Np2 O8 2.387(7) . ?
Np2 O2 2.463(6) 3_576 ?
Np2 K1 3.834(3) 3_576 ?
O2 Np2 2.463(6) 3_576 ?
O2 K1 2.855(6) 3_576 ?
O4 K1 3.300(7) 3_576 ?
O6 K1 2.726(7) 3_576 ?
O7 K1 2.683(7) 3_576 ?

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
C46 C47 C48 118.2(18) . . ?
C46 C47 H47 120.9 . . ?
C48 C47 H47 120.9 . . ?
O5 C1 C2 118.9(10) . . ?
O5 C1 C6 122.4(9) . . ?
C2 C1 C6 118.7(10) . . ?
C3 C2 C1 119.4(12) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 122.1(13) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C5 C4 C3 118.4(14) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
C4 C5 C6 123.3(14) . . ?
C4 C5 H5 118.4 . . ?
C6 C5 H5 118.4 . . ?
C5 C6 C1 118.2(11) . . ?
C5 C6 C7 118.5(11) . . ?
C1 C6 C7 123.0(9) . . ?
N2 C7 C6 126.7(10) . . ?
N2 C7 H7 116.7 . . ?
C6 C7 H7 116.7 . . ?
C9 C8 N2 109.2(9) . . ?
C9 C8 H8A 109.8 . . ?
N2 C8 H8A 109.8 . . ?
C9 C8 H8B 109.8 . . ?
N2 C8 H8B 109.8 . . ?
H8A C8 H8B 108.3 . . ?
N1 C9 C8 111.6(8) . . ?
N1 C9 H9A 109.3 . . ?
C8 C9 H9A 109.3 . . ?
N1 C9 H9B 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
N1 C10 C11 129.6(10) . . ?
N1 C10 H10 115.2 . . ?
C11 C10 H10 115.2 . . ?
C10 C11 C12 119.5(10) . . ?
C10 C11 C16 122.7(9) . . ?
C12 C11 C16 117.7(10) . . ?
C13 C12 C11 122.2(11) . . ?
C13 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C12 C13 C14 121.0(11) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C13 C14 C15 118.5(11) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
C14 C15 C16 123.4(11) . . ?
C14 C15 H15 118.3 . . ?
C16 C15 H15 118.3 . . ?
O6 C16 C15 120.5(10) . . ?
O6 C16 C11 122.4(10) . . ?
C15 C16 C11 117.0(10) . . ?
O6 C16 K1 48.4(5) . 3_576 ?
C15 C16 K1 89.6(7) . 3_576 ?
C11 C16 K1 134.7(7) . 3_576 ?
O7 C17 C18 119.0(10) . . ?
O7 C17 C22 123.2(10) . . ?
C18 C17 C22 117.8(10) . . ?
O7 C17 K1 46.7(5) . 3_576 ?
C18 C17 K1 86.5(6) . 3_576 ?
C22 C17 K1 138.8(7) . 3_576 ?
C19 C18 C17 121.7(11) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C18 C19 C20 120.8(12) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C21 C20 C19 118.4(11) . . ?
C21 C20 H20 120.8 . . ?
C19 C20 H20 120.8 . . ?
C20 C21 C22 122.6(12) . . ?
C20 C21 H21 118.7 . . ?
C22 C21 H21 118.7 . . ?
C21 C22 C17 118.7(11) . . ?
C21 C22 C23 118.6(11) . . ?
C17 C22 C23 122.7(10) . . ?
N3 C23 C22 128.6(10) . . ?
N3 C23 H23 115.7 . . ?
C22 C23 H23 115.7 . . ?
N3 C24 C25 109.6(8) . . ?
N3 C24 H24A 109.8 . . ?
C25 C24 H24A 109.8 . . ?
N3 C24 H24B 109.8 . . ?
C25 C24 H24B 109.8 . . ?
H24A C24 H24B 108.2 . . ?
N4 C25 C24 111.4(9) . . ?
N4 C25 H25A 109.3 . . ?
C24 C25 H25A 109.3 . . ?
N4 C25 H25B 109.3 . . ?
C24 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
N4 C26 C27 128.7(10) . . ?
N4 C26 H26 115.6 . . ?
C27 C26 H26 115.6 . . ?
C28 C27 C32 120.4(11) . . ?
C28 C27 C26 117.1(10) . . ?
C32 C27 C26 122.5(10) . . ?
C29 C28 C27 120.7(11) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 119.7(12) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C31 C30 C29 122.2(12) . . ?
C31 C30 H30 118.9 . . ?
C29 C30 H30 118.9 . . ?
C30 C31 C32 120.8(11) . . ?
C30 C31 H31A 119.6 . . ?
C32 C31 H31A 119.6 . . ?
O8 C32 C27 123.0(11) . . ?
O8 C32 C31 120.8(11) . . ?
C27 C32 C31 116.2(11) . . ?
C34 C33 O14 109.5(16) . . ?
C34 C33 H33A 109.8 . . ?
O14 C33 H33A 109.8 . . ?
C34 C33 H33B 109.8 . . ?
O14 C33 H33B 109.8 . . ?
H33A C33 H33B 108.2 . . ?
C33 C34 O9 111.0(17) . . ?
C33 C34 H34A 109.4 . . ?
O9 C34 H34A 109.4 . . ?
C33 C34 H34B 109.4 . . ?
O9 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
O9 C35 C36 116.4(18) . . ?
O9 C35 K2 49.5(8) . . ?
C36 C35 K2 83.3(11) . . ?
O9 C35 H35A 108.2 . . ?
C36 C35 H35A 108.2 . . ?
K2 C35 H35A 157.4 . . ?
O9 C35 H35B 108.2 . . ?
C36 C35 H35B 108.2 . . ?
K2 C35 H35B 86.4 . . ?
H35A C35 H35B 107.3 . . ?
O10 C36 C35 109.0(17) . . ?
O10 C36 H36A 109.9 . . ?
C35 C36 H36A 109.9 . . ?
O10 C36 H36B 109.9 . . ?
C35 C36 H36B 109.9 . . ?
H36A C36 H36B 108.3 . . ?
O10 C37 C38 109.4(16) . . ?
O10 C37 H37A 109.8 . . ?
C38 C37 H37A 109.8 . . ?
O10 C37 H37B 109.8 . . ?
C38 C37 H37B 109.8 . . ?
H37A C37 H37B 108.2 . . ?
O11 C38 C37 108.3(17) . . ?
O11 C38 H38A 110.0 . . ?
C37 C38 H38A 110.0 . . ?
O11 C38 H38B 110.0 . . ?
C37 C38 H38B 110.0 . . ?
H38A C38 H38B 108.4 . . ?
O11 C39 C40 108.1(15) . . ?
O11 C39 H39A 110.1 . . ?
C40 C39 H39A 110.1 . . ?
O11 C39 H39B 110.1 . . ?
C40 C39 H39B 110.1 . . ?
H39A C39 H39B 108.4 . . ?
O12 C40 C39 108.3(15) . . ?
O12 C40 H40A 110.0 . . ?
C39 C40 H40A 110.0 . . ?
O12 C40 H40B 110.0 . . ?
C39 C40 H40B 110.0 . . ?
H40A C40 H40B 108.4 . . ?
O12 C41 C42 110.5(17) . . ?
O12 C41 H41A 109.5 . . ?
C42 C41 H41A 109.5 . . ?
O12 C41 H41B 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
O13 C42 C41 109.4(15) . . ?
O13 C42 H42A 109.8 . . ?
C41 C42 H42A 109.8 . . ?
O13 C42 H42B 109.8 . . ?
C41 C42 H42B 109.8 . . ?
H42A C42 H42B 108.2 . . ?
O13 C43 C44 106.4(15) . . ?
O13 C43 H43A 110.5 . . ?
C44 C43 H43A 110.5 . . ?
O13 C43 H43B 110.5 . . ?
C44 C43 H43B 110.5 . . ?
H43A C43 H43B 108.6 . . ?
O14 C44 C43 109.7(16) . . ?
O14 C44 H44A 109.7 . . ?
C43 C44 H44A 109.7 . . ?
O14 C44 H44B 109.7 . . ?
C43 C44 H44B 109.7 . . ?
H44A C44 H44B 108.2 . . ?
N5 C45 C46 125.0(17) . . ?
N5 C45 H45A 117.5 . . ?
C46 C45 H45A 117.5 . . ?
C47 C46 C45 120.8(18) . . ?
C47 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
N5 C49 C48 126.2(19) . . ?
N5 C49 H49 116.9 . . ?
C48 C49 H49 116.9 . . ?
O7 K1 O5 89.0(2) 3_576 . ?
O7 K1 O6 85.6(2) 3_576 3_576 ?
O5 K1 O6 172.5(2) . 3_576 ?
O7 K1 O8 172.4(2) 3_576 . ?
O5 K1 O8 95.5(2) . . ?
O6 K1 O8 89.4(2) 3_576 . ?
O7 K1 O2 117.5(2) 3_576 3_576 ?
O5 K1 O2 123.6(2) . 3_576 ?
O6 K1 O2 63.65(19) 3_576 3_576 ?
O8 K1 O2 64.8(2) . 3_576 ?
O7 K1 O2 64.8(2) 3_576 . ?
O5 K1 O2 64.71(19) . . ?
O6 K1 O2 117.1(2) 3_576 . ?
O8 K1 O2 122.6(2) . . ?
O2 K1 O2 82.25(19) 3_576 . ?
O7 K1 O4 125.0(2) 3_576 . ?
O5 K1 O4 63.4(2) . . ?
O6 K1 O4 124.0(2) 3_576 . ?
O8 K1 O4 62.55(19) . . ?
O2 K1 O4 60.68(17) 3_576 . ?
O2 K1 O4 60.49(17) . . ?
O7 K1 O4 59.79(19) 3_576 3_576 ?
O5 K1 O4 120.95(19) . 3_576 ?
O6 K1 O4 60.24(19) 3_576 3_576 ?
O8 K1 O4 122.1(2) . 3_576 ?
O2 K1 O4 57.76(17) 3_576 3_576 ?
O2 K1 O4 56.92(16) . 3_576 ?
O4 K1 O4 93.54(17) . 3_576 ?
O7 K1 C17 20.6(2) 3_576 3_576 ?
O5 K1 C17 92.6(2) . 3_576 ?
O6 K1 C17 80.6(2) 3_576 3_576 ?
O8 K1 C17 152.4(3) . 3_576 ?
O2 K1 C17 129.9(2) 3_576 3_576 ?
O2 K1 C17 84.6(2) . 3_576 ?
O4 K1 C17 143.2(2) . 3_576 ?
O4 K1 C17 74.7(2) 3_576 3_576 ?
O7 K1 C16 89.7(2) 3_576 3_576 ?
O5 K1 C16 154.5(3) . 3_576 ?
O6 K1 C16 20.7(2) 3_576 3_576 ?
O8 K1 C16 83.7(2) . 3_576 ?
O2 K1 C16 79.1(2) 3_576 3_576 ?
O2 K1 C16 136.2(2) . 3_576 ?
O4 K1 C16 135.2(2) . 3_576 ?
O4 K1 C16 79.7(2) 3_576 3_576 ?
C17 K1 C16 77.9(3) 3_576 3_576 ?
O7 K1 Np1 95.62(16) 3_576 3_576 ?
O5 K1 Np1 147.73(17) . 3_576 ?
O6 K1 Np1 38.44(14) 3_576 3_576 ?
O8 K1 Np1 83.89(16) . 3_576 ?
O2 K1 Np1 29.03(12) 3_576 3_576 ?
O2 K1 Np1 88.44(13) . 3_576 ?
O4 K1 Np1 88.43(13) . 3_576 ?
O4 K1 Np1 40.96(11) 3_576 3_576 ?
C17 K1 Np1 102.9(2) 3_576 3_576 ?
C16 K1 Np1 57.73(19) 3_576 3_576 ?
O7 K1 Np2 37.58(16) 3_576 3_576 ?
O5 K1 Np2 96.04(16) . 3_576 ?
O6 K1 Np2 82.80(16) 3_576 3_576 ?
O8 K1 Np2 147.13(17) . 3_576 ?
O2 K1 Np2 83.30(13) 3_576 3_576 ?
O2 K1 Np2 39.96(12) . 3_576 ?
O4 K1 Np2 95.94(13) . 3_576 ?
O4 K1 Np2 29.24(11) 3_576 3_576 ?
C17 K1 Np2 57.20(19) 3_576 3_576 ?
C16 K1 Np2 98.33(19) 3_576 3_576 ?
Np1 K1 Np2 70.20(4) 3_576 3_576 ?
O14 K2 O12 119.6(5) . . ?
O14 K2 O11 167.2(4) . . ?
O12 K2 O11 60.3(4) . . ?
O14 K2 O13 59.7(4) . . ?
O12 K2 O13 60.2(4) . . ?
O11 K2 O13 117.5(4) . . ?
O14 K2 O10 118.9(4) . . ?
O12 K2 O10 120.5(4) . . ?
O11 K2 O10 60.2(4) . . ?
O13 K2 O10 165.0(4) . . ?
O14 K2 O9 58.8(4) . . ?
O12 K2 O9 162.6(4) . . ?
O11 K2 O9 116.9(4) . . ?
O13 K2 O9 113.9(4) . . ?
O10 K2 O9 60.6(4) . . ?
O14 K2 N5 91.6(4) . . ?
O12 K2 N5 113.0(4) . . ?
O11 K2 N5 100.0(4) . . ?
O13 K2 N5 119.2(4) . . ?
O10 K2 N5 75.1(4) . . ?
O9 K2 N5 84.2(4) . . ?
O14 K2 C48 73.3(4) . 2_645 ?
O12 K2 C48 96.0(4) . 2_645 ?
O11 K2 C48 93.9(4) . 2_645 ?
O13 K2 C48 74.9(5) . 2_645 ?
O10 K2 C48 90.3(5) . 2_645 ?
O9 K2 C48 66.7(5) . 2_645 ?
N5 K2 C48 151.0(5) . 2_645 ?
O14 K2 C35 77.6(5) . . ?
O12 K2 C35 160.4(5) . . ?
O11 K2 C35 100.8(5) . . ?
O13 K2 C35 134.7(4) . . ?
O10 K2 C35 41.3(4) . . ?
O9 K2 C35 20.9(4) . . ?
N5 K2 C35 73.1(4) . . ?
C48 K2 C35 79.4(5) 2_645 . ?
C10 N1 C9 116.0(9) . . ?
C10 N1 Np1 129.5(7) . . ?
C9 N1 Np1 113.9(6) . . ?
C7 N2 C8 116.4(9) . . ?
C7 N2 Np1 130.3(7) . . ?
C8 N2 Np1 113.1(6) . . ?
C23 N3 C24 116.1(9) . . ?
C23 N3 Np2 130.9(7) . . ?
C24 N3 Np2 113.0(6) . . ?
C26 N4 C25 117.8(9) . . ?
C26 N4 Np2 131.6(7) . . ?
C25 N4 Np2 110.6(6) . . ?
C45 N5 C49 117.7(17) . . ?
C45 N5 K2 111.1(13) . . ?
C49 N5 K2 130.6(14) . . ?
C49 C48 C47 112.1(18) . . ?
C49 C48 K2 117.8(15) . 2_655 ?
C47 C48 K2 124.2(15) . 2_655 ?
C49 C48 H48A 123.9 . . ?
C47 C48 H48A 123.9 . . ?
K2 C48 H48A 23.0 2_655 . ?
O1 Np1 O2 178.5(3) . . ?
O1 Np1 O6 94.0(3) . . ?
O2 Np1 O6 87.4(3) . . ?
O1 Np1 O5 89.8(3) . . ?
O2 Np1 O5 89.3(3) . . ?
O6 Np1 O5 154.5(2) . . ?
O1 Np1 O4 96.2(3) . . ?
O2 Np1 O4 84.8(2) . . ?
O6 Np1 O4 78.0(2) . . ?
O5 Np1 O4 76.5(2) . . ?
O1 Np1 N2 92.1(3) . . ?
O2 Np1 N2 86.5(3) . . ?
O6 Np1 N2 134.8(3) . . ?
O5 Np1 N2 70.2(3) . . ?
O4 Np1 N2 145.6(2) . . ?
O1 Np1 N1 86.1(3) . . ?
O2 Np1 N1 93.8(3) . . ?
O6 Np1 N1 69.6(2) . . ?
O5 Np1 N1 135.9(2) . . ?
O4 Np1 N1 147.6(2) . . ?
N2 Np1 N1 66.2(3) . . ?
O1 Np1 K1 134.1(2) . 3_576 ?
O2 Np1 K1 47.42(18) . 3_576 ?
O6 Np1 K1 46.04(17) . 3_576 ?
O5 Np1 K1 117.05(16) . 3_576 ?
O4 Np1 K1 59.45(15) . 3_576 ?
N2 Np1 K1 130.7(2) . 3_576 ?
N1 Np1 K1 96.24(18) . 3_576 ?
O3 Np2 O4 177.6(3) . . ?
O3 Np2 O7 89.1(3) . . ?
O4 Np2 O7 90.5(3) . . ?
O3 Np2 O8 92.3(3) . . ?
O4 Np2 O8 89.2(3) . . ?
O7 Np2 O8 153.4(2) . . ?
O3 Np2 O2 96.6(3) . 3_576 ?
O4 Np2 O2 85.7(2) . 3_576 ?
O7 Np2 O2 77.0(2) . 3_576 ?
O8 Np2 O2 76.5(2) . 3_576 ?
O3 Np2 N3 89.5(3) . . ?
O4 Np2 N3 88.1(3) . . ?
O7 Np2 N3 70.4(3) . . ?
O8 Np2 N3 136.2(3) . . ?
O2 Np2 N3 146.7(3) 3_576 . ?
O3 Np2 N4 84.3(3) . . ?
O4 Np2 N4 94.4(3) . . ?
O7 Np2 N4 136.9(3) . . ?
O8 Np2 N4 69.6(3) . . ?
O2 Np2 N4 146.1(2) 3_576 . ?
N3 Np2 N4 67.0(3) . . ?
O3 Np2 K1 121.6(2) . 3_576 ?
O4 Np2 K1 59.4(2) . 3_576 ?
O7 Np2 K1 43.77(17) . 3_576 ?
O8 Np2 K1 115.79(17) . 3_576 ?
O2 Np2 K1 49.42(15) 3_576 3_576 ?
N3 Np2 K1 100.0(2) . 3_576 ?
N4 Np2 K1 151.94(19) . 3_576 ?
Np1 O2 Np2 163.4(3) . 3_576 ?
Np1 O2 K1 103.5(2) . 3_576 ?
Np2 O2 K1 88.72(19) 3_576 3_576 ?
Np1 O2 K1 98.6(2) . . ?
Np2 O2 K1 90.62(19) 3_576 . ?
K1 O2 K1 97.75(19) 3_576 . ?
Np2 O4 Np1 171.0(3) . . ?
Np2 O4 K1 95.9(2) . . ?
Np1 O4 K1 82.98(18) . . ?
Np2 O4 K1 91.4(2) . 3_576 ?
Np1 O4 K1 79.59(17) . 3_576 ?
K1 O4 K1 86.46(17) . 3_576 ?
C1 O5 Np1 135.7(6) . . ?
C1 O5 K1 126.0(6) . . ?
Np1 O5 K1 94.1(2) . . ?
C16 O6 Np1 143.7(7) . . ?
C16 O6 K1 110.9(6) . 3_576 ?
Np1 O6 K1 95.5(2) . 3_576 ?
C17 O7 Np2 142.3(7) . . ?
C17 O7 K1 112.7(6) . 3_576 ?
Np2 O7 K1 98.7(3) . 3_576 ?
C32 O8 Np2 142.1(7) . . ?
C32 O8 K1 102.8(6) . . ?
Np2 O8 K1 92.9(2) . . ?
C35 O9 C34 114.1(16) . . ?
C35 O9 K2 109.6(10) . . ?
C34 O9 K2 109.1(11) . . ?
C36 O10 C37 114.7(16) . . ?
C36 O10 K2 114.4(12) . . ?
C37 O10 K2 116.1(10) . . ?
C38 O11 C39 113.4(14) . . ?
C38 O11 K2 110.7(9) . . ?
C39 O11 K2 111.6(10) . . ?
C41 O12 C40 110.0(14) . . ?
C41 O12 K2 116.2(9) . . ?
C40 O12 K2 116.1(10) . . ?
C42 O13 C43 115.8(14) . . ?
C42 O13 K2 112.6(11) . . ?
C43 O13 K2 111.4(11) . . ?
C44 O14 C33 110.8(14) . . ?
C44 O14 K2 119.2(10) . . ?
C33 O14 K2 118.2(12) . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        22.71
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         1.933
_refine_diff_density_min         -1.074
_refine_diff_density_rms         0.150