# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p2onc_mmp_a
_database_code_depnum_ccdc_archive 'CCDC 1921583'
loop_
_audit_author_name
_audit_author_address
'Tori Forbes'
;University of Iow
United States of America
;
_audit_update_record             
;
2019-06-06 deposited with the CCDC.	2019-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C120 H188 Cl12 K6 Np3 O42'
_chemical_formula_weight         3673.69

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'
Cl Cl 0.1484 0.1585 '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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.4462(13)
_cell_length_b                   20.1311(17)
_cell_length_c                   25.473(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.278(3)
_cell_angle_gamma                90
_cell_volume                     7406.3(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9766
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      25.42

_exptl_crystal_description       blades
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_F_000             3682
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    2.549
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.649646
_exptl_absorpt_correction_T_max  0.745210
_exptl_absorpt_process_details   'SCALE (APEX3, Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            123080
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_av_R_equivalents  0.0758
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.176
_diffrn_reflns_theta_max         25.470
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13675
_reflns_number_gt                10852
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker AXS)'
_computing_cell_refinement       'APEX3 (Bruker AXS)'
_computing_data_reduction        'APEX3 (Bruker AXS)'
_computing_structure_solution    'APEX3 (Bruker AXS)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'CrystalMaker X'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0221P)²+68.1027P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13675
_refine_ls_number_parameters     813
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0512
_refine_ls_wR_factor_ref         0.1179
_refine_ls_wR_factor_gt          0.1086
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_restrained_S_all      1.130
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Np1 Np 0.32467(2) 0.48452(2) 0.66286(2) 0.02756(9) Uani 1 1 d . . . A 1
O1 O 0.2314(4) 0.4792(2) 0.7046(2) 0.0354(12) Uani 1 1 d . . . A 1
O2 O 0.4169(4) 0.4896(3) 0.6206(2) 0.0453(14) Uani 1 1 d . . . A 1
Cl1 Cl 0.34737(14) 0.61142(9) 0.68699(8) 0.0350(4) Uani 1 1 d . . . A 1
Cl2 Cl 0.43794(17) 0.45573(11) 0.74268(9) 0.0525(6) Uani 1 1 d . . . A 1
Cl3 Cl 0.21106(16) 0.51780(9) 0.58424(8) 0.0457(5) Uani 1 1 d . . . A 1
Cl4 Cl 0.30747(15) 0.35672(9) 0.63710(8) 0.0396(5) Uani 1 1 d . . . A 1
Np2 Np 1.0000 1.0000 0.5000 0.01688(9) Uani 1 2 d S . P B 2
O3 O 0.8929(3) 0.9872(2) 0.46877(18) 0.0241(10) Uani 1 1 d . . . B 2
Cl5 Cl 1.01923(12) 0.87084(7) 0.51731(6) 0.0236(4) Uani 1 1 d . . . B 2
Cl6 Cl 0.91708(12) 1.01439(8) 0.59144(6) 0.0239(3) Uani 1 1 d . . . B 2
O4 O 0.7972(5) 0.7032(3) 0.7464(3) 0.065(2) Uani 1 1 d . . . C 3
O5 O 0.6669(5) 0.6258(4) 0.6977(3) 0.068(2) Uani 1 1 d . . . C 3
O6 O 0.6676(5) 0.5821(3) 0.5933(3) 0.065(2) Uani 1 1 d . . . C 3
O7 O 0.7522(4) 0.6840(2) 0.5359(2) 0.0431(14) Uani 1 1 d . . . C 3
O8 O 0.7372(4) 0.8119(2) 0.5672(2) 0.0382(13) Uani 1 1 d . . . C 3
O9 O 0.7801(4) 0.8178(3) 0.6759(2) 0.0452(15) Uani 1 1 d . . . C 3
C1 C 0.7447(7) 0.6175(4) 0.5169(4) 0.052(2) Uani 1 1 d . . . C 3
H1A H 0.8000 0.5918 0.5283 0.062 Uiso 1 1 calc R U . C 3
H1B H 0.7416 0.6177 0.4781 0.062 Uiso 1 1 calc R U . C 3
C2 C 0.6614(8) 0.5862(5) 0.5373(5) 0.076(4) Uani 1 1 d . . . C 3
H2A H 0.6062 0.6125 0.5266 0.092 Uiso 1 1 calc R U . C 3
H2B H 0.6545 0.5410 0.5223 0.092 Uiso 1 1 calc R U . C 3
C3 C 0.5845(8) 0.5943(7) 0.6204(7) 0.097(5) Uani 1 1 d . . . C 3
H3A H 0.5341 0.5660 0.6059 0.117 Uiso 1 1 calc R U . C 3
H3B H 0.5660 0.6414 0.6163 0.117 Uiso 1 1 calc R U . C 3
C4 C 0.6016(9) 0.5786(7) 0.6767(6) 0.093(4) Uani 1 1 d . . . C 3
H4A H 0.5429 0.5813 0.6960 0.111 Uiso 1 1 calc R U . C 3
H4B H 0.6265 0.5330 0.6805 0.111 Uiso 1 1 calc R U . C 3
C5 C 0.6937(8) 0.6116(5) 0.7503(4) 0.068(3) Uani 1 1 d . . . C 3
C6A C 0.7807(10) 0.5629(7) 0.7495(6) 0.058(4) Uiso 0.75 1 d . . P C 3
C6B C 0.750(3) 0.541(2) 0.7337(17) 0.055(10) Uiso 0.25 1 d . . P C 3
C7A C 0.8142(10) 0.5478(8) 0.8045(6) 0.056(4) Uiso 0.75 1 d . . P C 3
C7B C 0.771(3) 0.5229(19) 0.7873(15) 0.047(9) Uiso 0.25 1 d . . P C 3
C8A C 0.8507(11) 0.6117(8) 0.8334(6) 0.067(4) Uiso 0.75 1 d . . P C 3
C8B C 0.823(3) 0.578(2) 0.8212(16) 0.044(9) Uiso 0.25 1 d . . P C 3
C9A C 0.778(2) 0.6681(14) 0.8367(11) 0.015(6) Uiso 0.25 1 d . . P C 3
C9B C 0.7545(15) 0.6514(11) 0.8310(8) 0.092(7) Uiso 0.75 1 d . . P C 3
C10 C 0.7273(7) 0.6727(5) 0.7772(4) 0.057(3) Uiso 1 1 d . . . C 3
C11 C 0.8205(8) 0.7700(5) 0.7603(4) 0.061(3) Uani 1 1 d . . . C 3
H11A H 0.8863 0.7782 0.7523 0.073 Uiso 1 1 calc R U . C 3
H11B H 0.8131 0.7759 0.7985 0.073 Uiso 1 1 calc R U . C 3
C12 C 0.7613(7) 0.8200(5) 0.7315(4) 0.055(2) Uani 1 1 d . . . C 3
H12A H 0.6951 0.8102 0.7371 0.066 Uiso 1 1 calc R U . C 3
H12B H 0.7747 0.8651 0.7453 0.066 Uiso 1 1 calc R U . C 3
C13 C 0.7418(7) 0.8718(4) 0.6459(4) 0.055(3) Uani 1 1 d . . . C 3
H13A H 0.7599 0.9145 0.6624 0.066 Uiso 1 1 calc R U . C 3
H13B H 0.6734 0.8689 0.6454 0.066 Uiso 1 1 calc R U . C 3
C14 C 0.7748(7) 0.8694(4) 0.5930(4) 0.056(3) Uani 1 1 d . . . C 3
H14A H 0.7555 0.9100 0.5738 0.067 Uiso 1 1 calc R U . C 3
H14B H 0.8433 0.8672 0.5935 0.067 Uiso 1 1 calc R U . C 3
C15 C 0.7782(6) 0.7971(4) 0.5178(3) 0.041(2) Uani 1 1 d . . . C 3
H15 H 0.8460 0.7889 0.5233 0.050 Uiso 1 1 calc R U . C 3
C16 C 0.7638(6) 0.8522(4) 0.4772(4) 0.048(2) Uiso 1 1 d . . . C 3
H16A H 0.7924 0.8938 0.4904 0.058 Uiso 1 1 calc R U . C 3
H16B H 0.7946 0.8398 0.4442 0.058 Uiso 1 1 calc R U . C 3
C17 C 0.6624(6) 0.8634(4) 0.4663(4) 0.046(2) Uani 1 1 d . . . C 3
H17A H 0.6549 0.8980 0.4389 0.055 Uiso 1 1 calc R U . C 3
H17B H 0.6333 0.8798 0.4986 0.055 Uiso 1 1 calc R U . C 3
C18 C 0.6129(6) 0.8007(4) 0.4480(4) 0.044(2) Uani 1 1 d . . . C 3
H18A H 0.6358 0.7874 0.4132 0.053 Uiso 1 1 calc R U . C 3
H18B H 0.5456 0.8094 0.4444 0.053 Uiso 1 1 calc R U . C 3
C19 C 0.6300(6) 0.7441(4) 0.4876(3) 0.041(2) Uani 1 1 d . . . C 3
H19A H 0.5989 0.7547 0.5208 0.049 Uiso 1 1 calc R U . C 3
H19B H 0.6030 0.7025 0.4734 0.049 Uiso 1 1 calc R U . C 3
C20 C 0.7320(6) 0.7345(4) 0.4983(3) 0.0366(19) Uani 1 1 d . . . C 3
H20 H 0.7613 0.7216 0.4646 0.044 Uiso 1 1 calc R U . C 3
K1A K 0.7194(3) 0.71160(15) 0.63587(14) 0.0503(8) Uani 0.7 1 d . . P C 3
K1B K 0.7743(6) 0.6981(4) 0.6350(4) 0.058(2) Uani 0.3 1 d . . P C 3
O10 O 0.6411(4) 0.2255(2) 0.45658(19) 0.0295(11) Uani 1 1 d . . . D 4
O11 O 0.5776(5) 0.3422(2) 0.5015(2) 0.0509(17) Uani 1 1 d . . . D 4
O12 O 0.6522(3) 0.1011(2) 0.49997(17) 0.0240(10) Uani 1 1 d . . . D 4
O13 O 0.5790(4) 0.3266(3) 0.6085(2) 0.0452(15) Uani 1 1 d . . . D 4
O14 O 0.5870(4) 0.2136(2) 0.66947(19) 0.0315(12) Uani 1 1 d . . . D 4
O15 O 0.6265(3) 0.1091(2) 0.60618(18) 0.0279(11) Uani 1 1 d . . . D 4
C21 C 0.6235(7) 0.2854(4) 0.4279(3) 0.047(2) Uani 1 1 d . . . D 4
H21A H 0.5582 0.2860 0.4152 0.057 Uiso 1 1 calc R U . D 4
H21B H 0.6636 0.2870 0.3969 0.057 Uiso 1 1 calc R U . D 4
C22 C 0.6416(7) 0.3437(5) 0.4614(4) 0.051(2) Uiso 1 1 d . . . D 4
H22A H 0.7055 0.3420 0.4763 0.061 Uiso 1 1 calc R U . D 4
H22B H 0.6346 0.3851 0.4406 0.061 Uiso 1 1 calc R U . D 4
C23A C 0.6130(11) 0.3932(7) 0.5360(5) 0.024(3) Uiso 0.5 1 d . . P D 4
C23B C 0.5537(13) 0.3996(8) 0.5371(7) 0.043(4) Uiso 0.5 1 d . . P D 4
C24A C 0.6040(13) 0.3923(8) 0.5832(7) 0.039(4) Uiso 0.5 1 d . . P D 4
C24B C 0.5456(11) 0.3851(7) 0.5829(6) 0.027(3) Uiso 0.5 1 d . . P D 4
C25 C 0.5812(7) 0.3315(4) 0.6648(3) 0.042(2) Uani 1 1 d . . . D 4
H25 H 0.5427 0.3708 0.6745 0.050 Uiso 1 1 calc R U . D 4
C26 C 0.6769(7) 0.3432(4) 0.6863(3) 0.050(2) Uani 1 1 d . . . D 4
H26A H 0.7015 0.3851 0.6718 0.060 Uiso 1 1 calc R U . D 4
H26B H 0.7179 0.3065 0.6755 0.060 Uiso 1 1 calc R U . D 4
C27 C 0.6768(8) 0.3474(5) 0.7462(4) 0.061(3) Uani 1 1 d . . . D 4
H27A H 0.7412 0.3517 0.7599 0.073 Uiso 1 1 calc R U . D 4
H27B H 0.6419 0.3872 0.7571 0.073 Uiso 1 1 calc R U . D 4
C28 C 0.6330(8) 0.2862(5) 0.7689(4) 0.063(3) Uani 1 1 d . . . D 4
H28A H 0.6716 0.2469 0.7611 0.076 Uiso 1 1 calc R U . D 4
H28B H 0.6303 0.2907 0.8076 0.076 Uiso 1 1 calc R U . D 4
C29 C 0.5367(7) 0.2755(5) 0.7467(3) 0.056(3) Uani 1 1 d . . . D 4
H29A H 0.4968 0.3129 0.7574 0.067 Uiso 1 1 calc R U . D 4
H29B H 0.5109 0.2342 0.7617 0.067 Uiso 1 1 calc R U . D 4
C30 C 0.5349(6) 0.2703(4) 0.6869(3) 0.039(2) Uani 1 1 d . . . D 4
H30 H 0.4695 0.2673 0.6734 0.047 Uiso 1 1 calc R U . D 4
C31 C 0.5393(5) 0.1527(4) 0.6769(3) 0.0302(17) Uani 1 1 d . . . D 4
H31A H 0.4807 0.1525 0.6560 0.036 Uiso 1 1 calc R U . D 4
H31B H 0.5244 0.1472 0.7144 0.036 Uiso 1 1 calc R U . D 4
C32 C 0.6006(5) 0.0973(4) 0.6596(3) 0.0286(16) Uani 1 1 d . . . D 4
H32A H 0.6567 0.0951 0.6826 0.034 Uiso 1 1 calc R U . D 4
H32B H 0.5675 0.0545 0.6620 0.034 Uiso 1 1 calc R U . D 4
C33 C 0.6674(5) 0.0519(3) 0.5839(3) 0.0252(15) Uani 1 1 d . . . D 4
H33A H 0.6189 0.0187 0.5752 0.030 Uiso 1 1 calc R U . D 4
H33B H 0.7116 0.0317 0.6095 0.030 Uiso 1 1 calc R U . D 4
C34 C 0.7171(5) 0.0709(3) 0.5352(3) 0.0263(15) Uani 1 1 d . . . D 4
H34A H 0.7678 0.1024 0.5439 0.032 Uiso 1 1 calc R U . D 4
H34B H 0.7442 0.0310 0.5188 0.032 Uiso 1 1 calc R U . D 4
C35 C 0.6914(5) 0.1133(4) 0.4496(3) 0.0258(15) Uani 1 1 d . . . D 4
H35 H 0.7568 0.1287 0.4543 0.031 Uiso 1 1 calc R U . D 4
C36 C 0.6883(5) 0.0515(4) 0.4157(3) 0.0314(17) Uani 1 1 d . . . D 4
H36A H 0.7230 0.0154 0.4338 0.038 Uiso 1 1 calc R U . D 4
H36B H 0.7190 0.0608 0.3821 0.038 Uiso 1 1 calc R U . D 4
C37 C 0.5888(5) 0.0284(4) 0.4042(3) 0.0352(18) Uani 1 1 d . . . D 4
H37A H 0.5893 -0.0099 0.3799 0.042 Uiso 1 1 calc R U . D 4
H37B H 0.5603 0.0137 0.4373 0.042 Uiso 1 1 calc R U . D 4
C38 C 0.5313(6) 0.0848(4) 0.3799(3) 0.0377(19) Uani 1 1 d . . . D 4
H38A H 0.5552 0.0955 0.3448 0.045 Uiso 1 1 calc R U . D 4
H38B H 0.4662 0.0700 0.3753 0.045 Uiso 1 1 calc R U . D 4
C39 C 0.5346(5) 0.1464(4) 0.4140(3) 0.0323(17) Uani 1 1 d . . . D 4
H39A H 0.5040 0.1373 0.4476 0.039 Uiso 1 1 calc R U . D 4
H39B H 0.5007 0.1830 0.3961 0.039 Uiso 1 1 calc R U . D 4
C40 C 0.6341(5) 0.1673(3) 0.4248(3) 0.0286(16) Uani 1 1 d . . . D 4
H40 H 0.6620 0.1780 0.3903 0.034 Uiso 1 1 calc R U . D 4
K2A K 0.6362(3) 0.22551(17) 0.55805(15) 0.1169(12) Uani 1 1 d . . . D 4
O16 O -0.1339(4) 0.1807(2) 0.75920(18) 0.0292(12) Uani 1 1 d . . . E 5
O17 O -0.0881(4) 0.1988(2) 0.65831(18) 0.0314(12) Uani 1 1 d . . . E 5
O18 O -0.0283(3) 0.3146(2) 0.61379(19) 0.0280(11) Uani 1 1 d . . . E 5
O19 O 0.0030(3) 0.4083(2) 0.68898(17) 0.0252(11) Uani 1 1 d . . . E 5
O20 O -0.0510(4) 0.4032(2) 0.79065(18) 0.0290(11) Uani 1 1 d . . . E 5
O21 O -0.0928(3) 0.2771(2) 0.82691(17) 0.0240(11) Uani 1 1 d . . . E 5
C41 C -0.1211(5) 0.3360(3) 0.8534(3) 0.0278(16) Uani 1 1 d . . . E 5
H41A H -0.1267 0.3270 0.8914 0.033 Uiso 1 1 calc R U . E 5
H41B H -0.1822 0.3507 0.8394 0.033 Uiso 1 1 calc R U . E 5
C42 C -0.0516(6) 0.3884(3) 0.8453(3) 0.0311(17) Uani 1 1 d . . . E 5
H42A H -0.0677 0.4286 0.8655 0.037 Uiso 1 1 calc R U . E 5
H42B H 0.0103 0.3729 0.8573 0.037 Uiso 1 1 calc R U . E 5
C43 C 0.0250(5) 0.4430(3) 0.7772(3) 0.0301(17) Uani 1 1 d . . . E 5
H43A H 0.0831 0.4171 0.7801 0.036 Uiso 1 1 calc R U . E 5
H43B H 0.0300 0.4817 0.8011 0.036 Uiso 1 1 calc R U . E 5
C44 C 0.0089(6) 0.4657(3) 0.7219(3) 0.0301(17) Uani 1 1 d . . . E 5
H44A H -0.0493 0.4916 0.7191 0.036 Uiso 1 1 calc R U . E 5
H44B H 0.0605 0.4945 0.7109 0.036 Uiso 1 1 calc R U . E 5
C45 C -0.0025(5) 0.4266(3) 0.6344(3) 0.0262(16) Uani 1 1 d . . . E 5
H45 H 0.0394 0.4654 0.6288 0.031 Uiso 1 1 calc R U . E 5
C46 C -0.0999(5) 0.4461(3) 0.6170(3) 0.0328(18) Uani 1 1 d . . . E 5
H46A H -0.1199 0.4853 0.6373 0.039 Uiso 1 1 calc R U . E 5
H46B H -0.1429 0.4091 0.6243 0.039 Uiso 1 1 calc R U . E 5
C47 C -0.1038(6) 0.4623(4) 0.5586(3) 0.043(2) Uani 1 1 d . . . E 5
H47A H -0.0677 0.5032 0.5522 0.052 Uiso 1 1 calc R U . E 5
H47B H -0.1688 0.4708 0.5475 0.052 Uiso 1 1 calc R U . E 5
C48 C -0.0649(6) 0.4056(4) 0.5260(3) 0.043(2) Uani 1 1 d . . . E 5
H48A H -0.1061 0.3664 0.5285 0.051 Uiso 1 1 calc R U . E 5
H48B H -0.0633 0.4192 0.4887 0.051 Uiso 1 1 calc R U . E 5
C49 C 0.0307(6) 0.3872(4) 0.5448(3) 0.0344(19) Uani 1 1 d . . . E 5
H49A H 0.0731 0.4250 0.5391 0.041 Uiso 1 1 calc R U . E 5
H49B H 0.0531 0.3491 0.5240 0.041 Uiso 1 1 calc R U . E 5
C50 C 0.0329(5) 0.3686(3) 0.6033(3) 0.0255(16) Uani 1 1 d . . . E 5
H50 H 0.0975 0.3572 0.6151 0.031 Uiso 1 1 calc R U . E 5
C51 C -0.0008(6) 0.2525(4) 0.5931(3) 0.040(2) Uani 1 1 d . . . E 5
H51A H 0.0570 0.2370 0.6107 0.048 Uiso 1 1 calc R U . E 5
H51B H 0.0100 0.2563 0.5549 0.048 Uiso 1 1 calc R U . E 5
C52 C -0.0782(7) 0.2053(4) 0.6029(3) 0.043(2) Uani 1 1 d . . . E 5
H52A H -0.1364 0.2222 0.5867 0.051 Uiso 1 1 calc R U . E 5
H52B H -0.0644 0.1615 0.5873 0.051 Uiso 1 1 calc R U . E 5
C53 C -0.1620(6) 0.1554(3) 0.6710(3) 0.0316(17) Uani 1 1 d . . . E 5
H53A H -0.1675 0.1195 0.6445 0.038 Uiso 1 1 calc R U . E 5
H53B H -0.2211 0.1802 0.6711 0.038 Uiso 1 1 calc R U . E 5
C54 C -0.1425(6) 0.1265(3) 0.7235(3) 0.0310(17) Uani 1 1 d . . . E 5
H54A H -0.1937 0.0969 0.7339 0.037 Uiso 1 1 calc R U . E 5
H54B H -0.0845 0.1004 0.7234 0.037 Uiso 1 1 calc R U . E 5
C55 C -0.1072(5) 0.1622(3) 0.8117(3) 0.0285(16) Uani 1 1 d . . . E 5
H55 H -0.1420 0.1212 0.8214 0.034 Uiso 1 1 calc R U . E 5
C56 C -0.0045(6) 0.1481(4) 0.8167(3) 0.041(2) Uani 1 1 d . . . E 5
H56A H 0.0309 0.1871 0.8047 0.049 Uiso 1 1 calc R U . E 5
H56B H 0.0113 0.1098 0.7942 0.049 Uiso 1 1 calc R U . E 5
C57 C 0.0220(7) 0.1326(4) 0.8739(4) 0.058(3) Uani 1 1 d . . . E 5
H57A H -0.0090 0.0913 0.8850 0.070 Uiso 1 1 calc R U . E 5
H57B H 0.0898 0.1259 0.8773 0.070 Uiso 1 1 calc R U . E 5
C58 C -0.0070(8) 0.1897(5) 0.9085(4) 0.063(3) Uani 1 1 d . . . E 5
H58A H 0.0087 0.1792 0.9456 0.076 Uiso 1 1 calc R U . E 5
H58B H 0.0273 0.2302 0.8987 0.076 Uiso 1 1 calc R U . E 5
C59 C -0.1083(7) 0.2021(4) 0.9028(3) 0.050(3) Uani 1 1 d . . . E 5
H59A H -0.1254 0.2397 0.9257 0.060 Uiso 1 1 calc R U . E 5
H59B H -0.1424 0.1623 0.9146 0.060 Uiso 1 1 calc R U . E 5
C60 C -0.1375(6) 0.2181(3) 0.8457(3) 0.0308(17) Uani 1 1 d . . . E 5
H60 H -0.2062 0.2233 0.8429 0.037 Uiso 1 1 calc R U . E 5
K3A K -0.0540(2) 0.29829(12) 0.72269(10) 0.0381(6) Uiso 0.75 1 d . . P E 5
K3B K -0.0999(7) 0.3019(4) 0.7184(3) 0.050(2) Uiso 0.25 1 d . . P E 5


_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
Np1 O2 1.734(6) . ?
Np1 O1 1.738(5) . ?
Np1 Cl2 2.645(2) . ?
Np1 Cl1 2.6463(18) . ?
Np1 Cl3 2.6471(19) . ?
Np1 Cl4 2.6653(19) . ?
Np2 O3 1.744(4) 3_776 ?
Np2 O3 1.744(4) . ?
Np2 Cl5 2.6508(15) 3_776 ?
Np2 Cl5 2.6508(15) . ?
Np2 Cl6 2.6588(16) . ?
Np2 Cl6 2.6589(16) 3_776 ?
O4 C11 1.428(11) . ?
O4 C10 1.431(12) . ?
O4 K1B 2.852(11) . ?
O4 K1A 3.012(8) . ?
O5 C5 1.415(13) . ?
O5 C4 1.434(14) . ?
O5 K1A 2.468(7) . ?
O5 K1B 2.681(11) . ?
O6 C3 1.419(14) . ?
O6 C2 1.431(13) . ?
O6 K1A 2.914(8) . ?
O6 K1B 2.979(11) . ?
O7 C20 1.424(9) . ?
O7 C1 1.426(9) . ?
O7 K1B 2.552(11) . ?
O7 K1A 2.660(7) . ?
O8 C14 1.431(9) . ?
O8 C15 1.434(10) . ?
O8 K1A 2.689(6) . ?
O8 K1B 2.912(10) . ?
O9 C13 1.433(10) . ?
O9 C12 1.447(11) . ?
O9 K1A 2.518(6) . ?
O9 K1B 2.627(10) . ?
C1 C2 1.463(14) . ?
C1 K1B 3.435(13) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.483(18) . ?
C3 K1A 3.081(12) . ?
C3 K1B 3.460(14) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 K1A 3.350(12) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C10 1.484(15) . ?
C5 C6A 1.595(17) . ?
C5 C6B 1.69(4) . ?
C6A C6B 0.73(4) . ?
C6A C7B 1.27(4) . ?
C6A C7A 1.50(2) . ?
C6A C8B 1.94(4) . ?
C6B C7B 1.44(5) . ?
C6B C7A 2.01(5) . ?
C7A C8B 0.76(4) . ?
C7A C7B 0.90(4) . ?
C7A C8A 1.57(2) . ?
C7B C8B 1.59(5) . ?
C8A C8B 0.84(4) . ?
C8A C9A 1.55(3) . ?
C8A C9B 1.60(3) . ?
C8B C9B 1.80(5) . ?
C8B C9A 1.97(5) . ?
C9A C10 1.67(3) . ?
C9B C10 1.48(2) . ?
C11 C12 1.501(13) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 K1A 3.317(10) . ?
C12 K1B 3.483(12) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.440(14) . ?
C13 K1A 3.250(9) . ?
C13 K1B 3.540(12) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 K1A 3.458(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C20 1.505(11) . ?
C15 C16 1.528(11) . ?
C15 H15 1.0000 . ?
C16 C17 1.502(12) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.518(11) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.537(11) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.506(11) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20 1.0000 . ?
K1A K1B 0.839(7) . ?
O10 C40 1.425(8) . ?
O10 C21 1.430(8) . ?
O10 K2A 2.587(6) . ?
O11 C22 1.394(11) . ?
O11 C23A 1.438(14) . ?
O11 C23B 1.512(18) . ?
O11 K2A 2.875(7) . ?
O12 C34 1.419(8) . ?
O12 C35 1.435(8) . ?
O12 K2A 2.921(6) . ?
O13 C24B 1.425(15) . ?
O13 C25 1.437(9) . ?
O13 C24A 1.518(17) . ?
O13 K2A 2.555(6) . ?
O14 C31 1.420(9) . ?
O14 C30 1.442(9) . ?
O14 K2A 2.951(6) . ?
O15 C33 1.419(8) . ?
O15 C32 1.438(8) . ?
O15 K2A 2.649(6) . ?
C21 C22 1.472(12) . ?
C21 K2A 3.529(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 K2A 3.427(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23A C23B 0.868(19) . ?
C23A C24A 1.21(2) . ?
C23A C24B 1.57(2) . ?
C23A K2A 3.438(14) . ?
C23B C24B 1.21(2) . ?
C23B C24A 1.38(2) . ?
C24A C24B 0.856(19) . ?
C24A K2A 3.452(17) . ?
C24B K2A 3.532(14) . ?
C25 C26 1.495(12) . ?
C25 C30 1.517(12) . ?
C25 H25 1.0000 . ?
C26 C27 1.529(12) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.506(14) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.505(14) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.527(11) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30 1.0000 . ?
C31 C32 1.497(10) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.497(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 K2A 3.379(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C40 1.497(9) . ?
C35 C36 1.515(10) . ?
C35 H35 1.0000 . ?
C36 C37 1.533(10) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.529(10) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.516(11) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.517(10) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40 1.0000 . ?
O16 C54 1.424(8) . ?
O16 C55 1.432(8) . ?
O16 K3B 2.701(10) . ?
O16 K3A 2.801(5) . ?
O17 C53 1.423(9) . ?
O17 C52 1.427(8) . ?
O17 K3B 2.587(10) . ?
O17 K3A 2.628(5) . ?
O18 C51 1.418(8) . ?
O18 C50 1.430(8) . ?
O18 K3A 2.826(5) . ?
O18 K3B 2.891(10) . ?
O19 C44 1.430(8) . ?
O19 C45 1.439(8) . ?
O19 K3A 2.521(5) . ?
O19 K3B 2.722(10) . ?
O20 C43 1.408(8) . ?
O20 C42 1.423(8) . ?
O20 K3A 2.730(5) . ?
O20 K3B 2.826(10) . ?
O21 C41 1.429(8) . ?
O21 C60 1.438(8) . ?
O21 K3A 2.759(5) . ?
O21 K3B 2.809(10) . ?
C41 C42 1.473(10) . ?
C41 K3B 3.527(11) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.494(10) . ?
C43 K3A 3.413(7) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 K3A 3.492(7) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C50 1.507(9) . ?
C45 C46 1.517(10) . ?
C45 K3A 3.516(7) . ?
C45 H45 1.0000 . ?
C46 C47 1.523(10) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.526(11) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.499(11) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.536(9) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50 1.0000 . ?
C51 C52 1.492(11) . ?
C51 K3A 3.529(8) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.481(10) . ?
C53 K3B 3.304(11) . ?
C53 K3A 3.515(7) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C60 1.493(10) . ?
C55 C56 1.513(11) . ?
C55 H55 1.0000 . ?
C56 C57 1.530(12) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.512(14) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.489(14) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.538(11) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60 1.0000 . ?
K3A K3B 0.674(9) . ?

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
O2 Np1 O1 179.3(3) . . ?
O2 Np1 Cl2 91.1(2) . . ?
O1 Np1 Cl2 89.51(19) . . ?
O2 Np1 Cl1 89.66(19) . . ?
O1 Np1 Cl1 90.67(17) . . ?
Cl2 Np1 Cl1 87.80(6) . . ?
O2 Np1 Cl3 89.3(2) . . ?
O1 Np1 Cl3 90.11(18) . . ?
Cl2 Np1 Cl3 177.93(6) . . ?
Cl1 Np1 Cl3 90.17(6) . . ?
O2 Np1 Cl4 88.46(19) . . ?
O1 Np1 Cl4 91.22(17) . . ?
Cl2 Np1 Cl4 91.75(6) . . ?
Cl1 Np1 Cl4 178.05(7) . . ?
Cl3 Np1 Cl4 90.30(6) . . ?
O3 Np2 O3 180.0 3_776 . ?
O3 Np2 Cl5 91.12(15) 3_776 3_776 ?
O3 Np2 Cl5 88.87(15) . 3_776 ?
O3 Np2 Cl5 88.88(15) 3_776 . ?
O3 Np2 Cl5 91.12(15) . . ?
Cl5 Np2 Cl5 180.0 3_776 . ?
O3 Np2 Cl6 89.82(16) 3_776 . ?
O3 Np2 Cl6 90.18(16) . . ?
Cl5 Np2 Cl6 89.50(5) 3_776 . ?
Cl5 Np2 Cl6 90.50(5) . . ?
O3 Np2 Cl6 90.18(16) 3_776 3_776 ?
O3 Np2 Cl6 89.82(16) . 3_776 ?
Cl5 Np2 Cl6 90.50(5) 3_776 3_776 ?
Cl5 Np2 Cl6 89.50(5) . 3_776 ?
Cl6 Np2 Cl6 180.0 . 3_776 ?
C11 O4 C10 115.6(8) . . ?
C11 O4 K1B 107.6(5) . . ?
C10 O4 K1B 117.6(6) . . ?
C11 O4 K1A 105.1(5) . . ?
C10 O4 K1A 106.5(6) . . ?
K1B O4 K1A 16.16(16) . . ?
C5 O5 C4 112.6(9) . . ?
C5 O5 K1A 131.6(6) . . ?
C4 O5 K1A 115.7(7) . . ?
C5 O5 K1B 121.6(6) . . ?
C4 O5 K1B 121.4(7) . . ?
K1A O5 K1B 18.16(17) . . ?
C3 O6 C2 116.1(10) . . ?
C3 O6 K1A 83.0(6) . . ?
C2 O6 K1A 109.3(5) . . ?
C3 O6 K1B 97.4(6) . . ?
C2 O6 K1B 109.3(5) . . ?
K1A O6 K1B 16.33(15) . . ?
C20 O7 C1 115.5(6) . . ?
C20 O7 K1B 127.2(5) . . ?
C1 O7 K1B 116.5(5) . . ?
C20 O7 K1A 117.2(5) . . ?
C1 O7 K1A 120.5(5) . . ?
K1B O7 K1A 18.39(17) . . ?
C14 O8 C15 114.3(7) . . ?
C14 O8 K1A 110.4(5) . . ?
C15 O8 K1A 117.5(4) . . ?
C14 O8 K1B 107.5(5) . . ?
C15 O8 K1B 106.4(4) . . ?
K1A O8 K1B 16.63(15) . . ?
C13 O9 C12 114.9(7) . . ?
C13 O9 K1A 107.5(5) . . ?
C12 O9 K1A 110.6(5) . . ?
C13 O9 K1B 118.3(5) . . ?
C12 O9 K1B 114.3(5) . . ?
K1A O9 K1B 18.62(17) . . ?
O7 C1 C2 110.0(8) . . ?
O7 C1 K1B 41.7(4) . . ?
C2 C1 K1B 88.9(6) . . ?
O7 C1 H1A 109.7 . . ?
C2 C1 H1A 109.7 . . ?
K1B C1 H1A 84.7 . . ?
O7 C1 H1B 109.7 . . ?
C2 C1 H1B 109.7 . . ?
K1B C1 H1B 151.1 . . ?
H1A C1 H1B 108.2 . . ?
O6 C2 C1 110.2(8) . . ?
O6 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
O6 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
O6 C3 C4 108.0(11) . . ?
O6 C3 K1A 69.8(5) . . ?
C4 C3 K1A 87.0(7) . . ?
O6 C3 K1B 58.6(5) . . ?
C4 C3 K1B 84.9(7) . . ?
K1A C3 K1B 13.17(14) . . ?
O6 C3 H3A 110.1 . . ?
C4 C3 H3A 110.1 . . ?
K1A C3 H3A 161.2 . . ?
K1B C3 H3A 164.2 . . ?
O6 C3 H3B 110.1 . . ?
C4 C3 H3B 110.1 . . ?
K1A C3 H3B 56.5 . . ?
K1B C3 H3B 69.2 . . ?
H3A C3 H3B 108.4 . . ?
O5 C4 C3 108.3(10) . . ?
O5 C4 K1A 41.6(5) . . ?
C3 C4 K1A 66.7(6) . . ?
O5 C4 H4A 110.0 . . ?
C3 C4 H4A 110.0 . . ?
K1A C4 H4A 123.9 . . ?
O5 C4 H4B 110.0 . . ?
C3 C4 H4B 110.0 . . ?
K1A C4 H4B 125.8 . . ?
H4A C4 H4B 108.4 . . ?
O5 C5 C10 110.5(8) . . ?
O5 C5 C6A 108.1(9) . . ?
C10 C5 C6A 105.4(11) . . ?
O5 C5 C6B 93.2(16) . . ?
C10 C5 C6B 130.8(18) . . ?
C6A C5 C6B 25.6(14) . . ?
C6B C6A C7B 88(4) . . ?
C6B C6A C7A 125(4) . . ?
C7B C6A C7A 36.9(17) . . ?
C6B C6A C5 84(4) . . ?
C7B C6A C5 106(2) . . ?
C7A C6A C5 110.5(11) . . ?
C6B C6A C8B 142(4) . . ?
C7B C6A C8B 55(2) . . ?
C7A C6A C8B 20.9(12) . . ?
C5 C6A C8B 97.1(14) . . ?
C6A C6B C7B 61(4) . . ?
C6A C6B C5 70(4) . . ?
C7B C6B C5 94(3) . . ?
C6A C6B C7A 38(3) . . ?
C7B C6B C7A 23.7(18) . . ?
C5 C6B C7A 86(2) . . ?
C8B C7A C7B 146(5) . . ?
C8B C7A C6A 114(3) . . ?
C7B C7A C6A 57(3) . . ?
C8B C7A C8A 11(3) . . ?
C7B C7A C8A 154(3) . . ?
C6A C7A C8A 111.7(12) . . ?
C8B C7A C6B 129(4) . . ?
C7B C7A C6B 40(3) . . ?
C6A C7A C6B 17.4(13) . . ?
C8A C7A C6B 128.0(16) . . ?
C7A C7B C6A 86(3) . . ?
C7A C7B C6B 116(4) . . ?
C6A C7B C6B 30.5(19) . . ?
C7A C7B C8B 15(2) . . ?
C6A C7B C8B 85(3) . . ?
C6B C7B C8B 115(3) . . ?
C8B C8A C9A 107(3) . . ?
C8B C8A C7A 10(3) . . ?
C9A C8A C7A 114.0(16) . . ?
C8B C8A C9B 89(3) . . ?
C9A C8A C9B 18.1(13) . . ?
C7A C8A C9B 96.3(13) . . ?
C7A C8B C8A 159(6) . . ?
C7A C8B C7B 19(3) . . ?
C8A C8B C7B 169(4) . . ?
C7A C8B C9B 131(4) . . ?
C8A C8B C9B 63(3) . . ?
C7B C8B C9B 113(3) . . ?
C7A C8B C6A 45(3) . . ?
C8A C8B C6A 128(4) . . ?
C7B C8B C6A 40.6(17) . . ?
C9B C8B C6A 95.6(19) . . ?
C7A C8B C9A 144(4) . . ?
C8A C8B C9A 49(3) . . ?
C7B C8B C9A 127(3) . . ?
C9B C8B C9A 14.3(11) . . ?
C6A C8B C9A 103.7(19) . . ?
C8A C9A C10 106.0(17) . . ?
C8A C9A C8B 24.1(13) . . ?
C10 C9A C8B 90.5(18) . . ?
C10 C9B C8A 113.1(15) . . ?
C10 C9B C8B 104.1(18) . . ?
C8A C9B C8B 27.8(13) . . ?
O4 C10 C9B 117.1(11) . . ?
O4 C10 C5 109.2(8) . . ?
C9B C10 C5 105.4(11) . . ?
O4 C10 C9A 102.7(12) . . ?
C9B C10 C9A 16.8(13) . . ?
C5 C10 C9A 120.4(13) . . ?
O4 C11 C12 112.5(8) . . ?
O4 C11 H11A 109.1 . . ?
C12 C11 H11A 109.1 . . ?
O4 C11 H11B 109.1 . . ?
C12 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
O9 C12 C11 109.9(7) . . ?
O9 C12 K1A 45.3(4) . . ?
C11 C12 K1A 90.6(5) . . ?
O9 C12 K1B 43.4(4) . . ?
C11 C12 K1B 80.4(5) . . ?
K1A C12 K1B 13.91(13) . . ?
O9 C12 H12A 109.7 . . ?
C11 C12 H12A 109.7 . . ?
K1A C12 H12A 79.2 . . ?
K1B C12 H12A 91.6 . . ?
O9 C12 H12B 109.7 . . ?
C11 C12 H12B 109.7 . . ?
K1A C12 H12B 153.5 . . ?
K1B C12 H12B 152.1 . . ?
H12A C12 H12B 108.2 . . ?
O9 C13 C14 110.0(7) . . ?
O9 C13 K1A 47.7(3) . . ?
C14 C13 K1A 85.9(5) . . ?
O9 C13 K1B 40.8(4) . . ?
C14 C13 K1B 81.1(5) . . ?
K1A C13 K1B 13.34(13) . . ?
O9 C13 H13A 109.7 . . ?
C14 C13 H13A 109.7 . . ?
K1A C13 H13A 157.0 . . ?
K1B C13 H13A 149.0 . . ?
O9 C13 H13B 109.7 . . ?
C14 C13 H13B 109.7 . . ?
K1A C13 H13B 81.0 . . ?
K1B C13 H13B 94.3 . . ?
H13A C13 H13B 108.2 . . ?
O8 C14 C13 109.1(7) . . ?
O8 C14 K1A 46.8(4) . . ?
C13 C14 K1A 69.6(5) . . ?
O8 C14 H14A 109.9 . . ?
C13 C14 H14A 109.9 . . ?
K1A C14 H14A 148.2 . . ?
O8 C14 H14B 109.9 . . ?
C13 C14 H14B 109.9 . . ?
K1A C14 H14B 101.2 . . ?
H14A C14 H14B 108.3 . . ?
O8 C15 C20 105.9(6) . . ?
O8 C15 C16 113.0(7) . . ?
C20 C15 C16 109.4(7) . . ?
O8 C15 H15 109.5 . . ?
C20 C15 H15 109.5 . . ?
C16 C15 H15 109.5 . . ?
C17 C16 C15 110.6(7) . . ?
C17 C16 H16A 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C16 C17 C18 112.5(7) . . ?
C16 C17 H17A 109.1 . . ?
C18 C17 H17A 109.1 . . ?
C16 C17 H17B 109.1 . . ?
C18 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
C17 C18 C19 110.3(7) . . ?
C17 C18 H18A 109.6 . . ?
C19 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
C19 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
C20 C19 C18 110.9(7) . . ?
C20 C19 H19A 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
O7 C20 C15 107.1(6) . . ?
O7 C20 C19 113.5(7) . . ?
C15 C20 C19 112.2(7) . . ?
O7 C20 H20 108.0 . . ?
C15 C20 H20 108.0 . . ?
C19 C20 H20 108.0 . . ?
K1B K1A O5 95.4(7) . . ?
K1B K1A O9 88.0(7) . . ?
O5 K1A O9 116.4(3) . . ?
K1B K1A O7 73.6(7) . . ?
O5 K1A O7 121.9(2) . . ?
O9 K1A O7 119.9(2) . . ?
K1B K1A O8 97.0(7) . . ?
O5 K1A O8 167.5(3) . . ?
O9 K1A O8 65.70(19) . . ?
O7 K1A O8 60.81(17) . . ?
K1B K1A O6 86.2(7) . . ?
O5 K1A O6 62.1(2) . . ?
O9 K1A O6 173.9(2) . . ?
O7 K1A O6 60.4(2) . . ?
O8 K1A O6 117.2(2) . . ?
K1B K1A O4 71.0(7) . . ?
O5 K1A O4 58.5(2) . . ?
O9 K1A O4 63.2(2) . . ?
O7 K1A O4 144.3(2) . . ?
O8 K1A O4 127.7(2) . . ?
O6 K1A O4 112.6(2) . . ?
K1B K1A C3 110.1(7) . . ?
O5 K1A C3 48.9(4) . . ?
O9 K1A C3 156.3(3) . . ?
O7 K1A C3 81.0(3) . . ?
O8 K1A C3 124.2(4) . . ?
O6 K1A C3 27.2(3) . . ?
O4 K1A C3 107.4(4) . . ?
K1B K1A C13 103.4(7) . . ?
O5 K1A C13 132.5(3) . . ?
O9 K1A C13 24.9(2) . . ?
O7 K1A C13 105.3(2) . . ?
O8 K1A C13 45.2(2) . . ?
O6 K1A C13 160.2(2) . . ?
O4 K1A C13 87.0(2) . . ?
C3 K1A C13 146.3(3) . . ?
K1B K1A C12 94.4(7) . . ?
O5 K1A C12 92.6(3) . . ?
O9 K1A C12 24.1(2) . . ?
O7 K1A C12 143.8(2) . . ?
O8 K1A C12 88.0(2) . . ?
O6 K1A C12 154.6(2) . . ?
O4 K1A C12 45.0(2) . . ?
C3 K1A C12 134.7(4) . . ?
C13 K1A C12 43.4(2) . . ?
K1B K1A C4 103.7(7) . . ?
O5 K1A C4 22.7(3) . . ?
O9 K1A C4 136.7(3) . . ?
O7 K1A C4 103.5(3) . . ?
O8 K1A C4 149.2(3) . . ?
O6 K1A C4 43.4(3) . . ?
O4 K1A C4 81.2(3) . . ?
C3 K1A C4 26.2(3) . . ?
C13 K1A C4 145.0(3) . . ?
C12 K1A C4 112.6(3) . . ?
K1B K1A C14 93.6(7) . . ?
O5 K1A C14 157.0(3) . . ?
O9 K1A C14 42.9(2) . . ?
O7 K1A C14 80.9(2) . . ?
O8 K1A C14 22.82(19) . . ?
O6 K1A C14 139.8(2) . . ?
O4 K1A C14 105.2(2) . . ?
C3 K1A C14 144.5(4) . . ?
C13 K1A C14 24.5(2) . . ?
C12 K1A C14 65.6(2) . . ?
C4 K1A C14 162.7(3) . . ?
K1A K1B O7 88.1(8) . . ?
K1A K1B O9 73.3(7) . . ?
O7 K1B O9 119.8(4) . . ?
K1A K1B O5 66.4(6) . . ?
O7 K1B O5 117.9(4) . . ?
O9 K1B O5 105.9(4) . . ?
K1A K1B O4 92.8(7) . . ?
O7 K1B O4 175.6(4) . . ?
O9 K1B O4 64.5(3) . . ?
O5 K1B O4 58.8(3) . . ?
K1A K1B O8 66.4(6) . . ?
O7 K1B O8 59.0(2) . . ?
O9 K1B O8 61.1(2) . . ?
O5 K1B O8 132.8(4) . . ?
O4 K1B O8 125.3(3) . . ?
K1A K1B O6 77.4(7) . . ?
O7 K1B O6 60.6(3) . . ?
O9 K1B O6 150.7(4) . . ?
O5 K1B O6 59.0(3) . . ?
O4 K1B O6 115.5(3) . . ?
O8 K1B O6 108.6(3) . . ?
K1A K1B C1 94.5(8) . . ?
O7 K1B C1 21.8(2) . . ?
O9 K1B C1 141.6(4) . . ?
O5 K1B C1 101.7(3) . . ?
O4 K1B C1 153.9(4) . . ?
O8 K1B C1 80.5(3) . . ?
O6 K1B C1 42.7(2) . . ?
K1A K1B C3 56.8(6) . . ?
O7 K1B C3 75.3(4) . . ?
O9 K1B C3 127.9(4) . . ?
O5 K1B C3 43.0(3) . . ?
O4 K1B C3 101.7(4) . . ?
O8 K1B C3 106.1(4) . . ?
O6 K1B C3 24.0(3) . . ?
C1 K1B C3 62.5(3) . . ?
K1A K1B C12 71.7(7) . . ?
O7 K1B C12 140.3(4) . . ?
O9 K1B C12 22.2(2) . . ?
O5 K1B C12 85.5(3) . . ?
O4 K1B C12 43.8(2) . . ?
O8 K1B C12 81.5(3) . . ?
O6 K1B C12 140.2(4) . . ?
C1 K1B C12 160.6(4) . . ?
C3 K1B C12 116.5(4) . . ?
K1A K1B C13 63.3(6) . . ?
O7 K1B C13 100.0(3) . . ?
O9 K1B C13 20.9(2) . . ?
O5 K1B C13 114.2(4) . . ?
O4 K1B C13 84.2(3) . . ?
O8 K1B C13 41.1(2) . . ?
O6 K1B C13 137.2(4) . . ?
C1 K1B C13 121.4(3) . . ?
C3 K1B C13 119.9(4) . . ?
C12 K1B C13 40.4(2) . . ?
C40 O10 C21 113.1(6) . . ?
C40 O10 K2A 124.3(4) . . ?
C21 O10 K2A 120.1(4) . . ?
C22 O11 C23A 101.5(8) . . ?
C22 O11 C23B 126.0(9) . . ?
C23A O11 C23B 34.1(8) . . ?
C22 O11 K2A 101.1(5) . . ?
C23A O11 K2A 100.4(6) . . ?
C23B O11 K2A 113.1(7) . . ?
C34 O12 C35 111.7(5) . . ?
C34 O12 K2A 96.0(4) . . ?
C35 O12 K2A 110.1(4) . . ?
C24B O13 C25 113.6(7) . . ?
C24B O13 C24A 33.7(7) . . ?
C25 O13 C24A 111.4(8) . . ?
C24B O13 K2A 122.5(7) . . ?
C25 O13 K2A 123.8(4) . . ?
C24A O13 K2A 113.4(7) . . ?
C31 O14 C30 112.6(6) . . ?
C31 O14 K2A 109.0(4) . . ?
C30 O14 K2A 111.8(4) . . ?
C33 O15 C32 111.3(5) . . ?
C33 O15 K2A 120.4(4) . . ?
C32 O15 K2A 127.0(4) . . ?
O10 C21 C22 110.5(7) . . ?
O10 C21 K2A 39.4(3) . . ?
C22 C21 K2A 73.9(5) . . ?
O10 C21 H21A 109.6 . . ?
C22 C21 H21A 109.6 . . ?
K2A C21 H21A 109.9 . . ?
O10 C21 H21B 109.6 . . ?
C22 C21 H21B 109.6 . . ?
K2A C21 H21B 137.8 . . ?
H21A C21 H21B 108.1 . . ?
O11 C22 C21 107.1(7) . . ?
O11 C22 K2A 55.4(4) . . ?
C21 C22 K2A 81.7(5) . . ?
O11 C22 H22A 110.3 . . ?
C21 C22 H22A 110.3 . . ?
K2A C22 H22A 74.7 . . ?
O11 C22 H22B 110.3 . . ?
C21 C22 H22B 110.3 . . ?
K2A C22 H22B 164.5 . . ?
H22A C22 H22B 108.5 . . ?
C23B C23A C24A 80.9(19) . . ?
C23B C23A O11 77.6(16) . . ?
C24A C23A O11 123.4(14) . . ?
C23B C23A C24B 50.2(15) . . ?
C24A C23A C24B 32.9(9) . . ?
O11 C23A C24B 99.9(10) . . ?
C23B C23A K2A 103.4(16) . . ?
C24A C23A K2A 80.5(10) . . ?
O11 C23A K2A 55.3(5) . . ?
C24B C23A K2A 80.4(7) . . ?
C23A C23B C24B 96(2) . . ?
C23A C23B C24A 60.5(16) . . ?
C24B C23B C24A 38.0(10) . . ?
C23A C23B O11 68.3(15) . . ?
C24B C23B O11 115.0(14) . . ?
C24A C23B O11 107.9(14) . . ?
C24B C24A C23A 97(2) . . ?
C24B C24A C23B 60.5(16) . . ?
C23A C24A C23B 38.5(10) . . ?
C24B C24A O13 67.2(15) . . ?
C23A C24A O13 117.8(14) . . ?
C23B C24A O13 109.2(14) . . ?
C24B C24A K2A 88.3(15) . . ?
C23A C24A K2A 79.2(10) . . ?
C23B C24A K2A 90.9(10) . . ?
O13 C24A K2A 42.8(5) . . ?
C24A C24B C23B 81.5(19) . . ?
C24A C24B O13 79.1(16) . . ?
C23B C24B O13 126.9(14) . . ?
C24A C24B C23A 50.2(15) . . ?
C23B C24B C23A 33.4(10) . . ?
O13 C24B C23A 103.0(11) . . ?
C24A C24B K2A 77.7(15) . . ?
C23B C24B K2A 90.1(11) . . ?
O13 C24B K2A 37.6(5) . . ?
C23A C24B K2A 73.7(7) . . ?
O13 C25 C26 112.1(7) . . ?
O13 C25 C30 108.4(7) . . ?
C26 C25 C30 113.8(7) . . ?
O13 C25 H25 107.4 . . ?
C26 C25 H25 107.4 . . ?
C30 C25 H25 107.4 . . ?
C25 C26 C27 110.7(8) . . ?
C25 C26 H26A 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C28 C27 C26 110.4(8) . . ?
C28 C27 H27A 109.6 . . ?
C26 C27 H27A 109.6 . . ?
C28 C27 H27B 109.6 . . ?
C26 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
C29 C28 C27 111.4(8) . . ?
C29 C28 H28A 109.3 . . ?
C27 C28 H28A 109.3 . . ?
C29 C28 H28B 109.3 . . ?
C27 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
C28 C29 C30 112.3(8) . . ?
C28 C29 H29A 109.1 . . ?
C30 C29 H29A 109.1 . . ?
C28 C29 H29B 109.1 . . ?
C30 C29 H29B 109.1 . . ?
H29A C29 H29B 107.9 . . ?
O14 C30 C25 106.9(6) . . ?
O14 C30 C29 111.4(6) . . ?
C25 C30 C29 108.5(7) . . ?
O14 C30 H30 110.0 . . ?
C25 C30 H30 110.0 . . ?
C29 C30 H30 110.0 . . ?
O14 C31 C32 108.2(6) . . ?
O14 C31 H31A 110.1 . . ?
C32 C31 H31A 110.1 . . ?
O14 C31 H31B 110.1 . . ?
C32 C31 H31B 110.1 . . ?
H31A C31 H31B 108.4 . . ?
O15 C32 C31 108.9(6) . . ?
O15 C32 H32A 109.9 . . ?
C31 C32 H32A 109.9 . . ?
O15 C32 H32B 109.9 . . ?
C31 C32 H32B 109.9 . . ?
H32A C32 H32B 108.3 . . ?
O15 C33 C34 109.6(5) . . ?
O15 C33 H33A 109.7 . . ?
C34 C33 H33A 109.7 . . ?
O15 C33 H33B 109.7 . . ?
C34 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
O12 C34 C33 108.1(6) . . ?
O12 C34 K2A 59.3(3) . . ?
C33 C34 K2A 85.3(4) . . ?
O12 C34 H34A 110.1 . . ?
C33 C34 H34A 110.1 . . ?
K2A C34 H34A 68.2 . . ?
O12 C34 H34B 110.1 . . ?
C33 C34 H34B 110.1 . . ?
K2A C34 H34B 164.1 . . ?
H34A C34 H34B 108.4 . . ?
O12 C35 C40 106.1(5) . . ?
O12 C35 C36 111.2(6) . . ?
C40 C35 C36 110.3(6) . . ?
O12 C35 H35 109.7 . . ?
C40 C35 H35 109.7 . . ?
C36 C35 H35 109.7 . . ?
C35 C36 C37 111.9(6) . . ?
C35 C36 H36A 109.2 . . ?
C37 C36 H36A 109.2 . . ?
C35 C36 H36B 109.2 . . ?
C37 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
C38 C37 C36 110.5(6) . . ?
C38 C37 H37A 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 108.1 . . ?
C39 C38 C37 111.4(6) . . ?
C39 C38 H38A 109.4 . . ?
C37 C38 H38A 109.4 . . ?
C39 C38 H38B 109.4 . . ?
C37 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
C38 C39 C40 110.5(6) . . ?
C38 C39 H39A 109.6 . . ?
C40 C39 H39A 109.6 . . ?
C38 C39 H39B 109.6 . . ?
C40 C39 H39B 109.6 . . ?
H39A C39 H39B 108.1 . . ?
O10 C40 C35 109.0(6) . . ?
O10 C40 C39 112.7(6) . . ?
C35 C40 C39 112.7(6) . . ?
O10 C40 H40 107.4 . . ?
C35 C40 H40 107.4 . . ?
C39 C40 H40 107.4 . . ?
O13 K2A O10 121.3(2) . . ?
O13 K2A O15 116.8(2) . . ?
O10 K2A O15 117.71(19) . . ?
O13 K2A O11 60.38(18) . . ?
O10 K2A O11 60.91(17) . . ?
O15 K2A O11 159.5(2) . . ?
O13 K2A O12 165.5(2) . . ?
O10 K2A O12 59.31(15) . . ?
O15 K2A O12 58.78(15) . . ?
O11 K2A O12 118.23(19) . . ?
O13 K2A O14 59.53(17) . . ?
O10 K2A O14 166.7(2) . . ?
O15 K2A O14 57.78(16) . . ?
O11 K2A O14 118.26(19) . . ?
O12 K2A O14 116.17(17) . . ?
O13 K2A C34 159.6(2) . . ?
O10 K2A C34 79.06(18) . . ?
O15 K2A C34 44.57(16) . . ?
O11 K2A C34 140.0(2) . . ?
O12 K2A C34 24.68(14) . . ?
O14 K2A C34 100.55(18) . . ?
O13 K2A C22 79.7(2) . . ?
O10 K2A C22 44.01(19) . . ?
O15 K2A C22 161.6(2) . . ?
O11 K2A C22 23.5(2) . . ?
O12 K2A C22 103.2(2) . . ?
O14 K2A C22 139.2(2) . . ?
C34 K2A C22 120.1(2) . . ?
O13 K2A C23A 43.0(3) . . ?
O10 K2A C23A 80.9(3) . . ?
O15 K2A C23A 159.7(3) . . ?
O11 K2A C23A 24.3(3) . . ?
O12 K2A C23A 140.2(3) . . ?
O14 K2A C23A 102.2(3) . . ?
C34 K2A C23A 155.4(3) . . ?
C22 K2A C23A 37.3(3) . . ?
O13 K2A C24A 23.8(3) . . ?
O10 K2A C24A 101.1(3) . . ?
O15 K2A C24A 139.9(3) . . ?
O11 K2A C24A 42.1(3) . . ?
O12 K2A C24A 160.2(3) . . ?
O14 K2A C24A 82.2(3) . . ?
C34 K2A C24A 167.5(4) . . ?
C22 K2A C24A 57.5(3) . . ?
C23A K2A C24A 20.3(3) . . ?
O13 K2A C21 101.0(2) . . ?
O10 K2A C21 20.53(16) . . ?
O15 K2A C21 137.3(2) . . ?
O11 K2A C21 40.64(18) . . ?
O12 K2A C21 79.64(18) . . ?
O14 K2A C21 157.3(2) . . ?
C34 K2A C21 99.41(19) . . ?
C22 K2A C21 24.4(2) . . ?
C23A K2A C21 60.5(3) . . ?
C24A K2A C21 80.7(3) . . ?
O13 K2A C24B 19.9(3) . . ?
O10 K2A C24B 101.4(3) . . ?
O15 K2A C24B 134.2(3) . . ?
O11 K2A C24B 40.5(3) . . ?
O12 K2A C24B 154.8(3) . . ?
O14 K2A C24B 78.6(3) . . ?
C34 K2A C24B 178.4(3) . . ?
C22 K2A C24B 60.8(3) . . ?
C23A K2A C24B 25.9(3) . . ?
C24A K2A C24B 14.0(3) . . ?
C21 K2A C24B 81.1(3) . . ?
C54 O16 C55 114.4(5) . . ?
C54 O16 K3B 117.5(4) . . ?
C55 O16 K3B 123.2(4) . . ?
C54 O16 K3A 117.8(4) . . ?
C55 O16 K3A 115.2(4) . . ?
K3B O16 K3A 13.9(2) . . ?
C53 O17 C52 111.9(6) . . ?
C53 O17 K3B 107.4(4) . . ?
C52 O17 K3B 121.4(4) . . ?
C53 O17 K3A 117.2(4) . . ?
C52 O17 K3A 121.7(4) . . ?
K3B O17 K3A 14.8(2) . . ?
C51 O18 C50 115.0(5) . . ?
C51 O18 K3A 107.9(4) . . ?
C50 O18 K3A 111.6(4) . . ?
C51 O18 K3B 111.9(4) . . ?
C50 O18 K3B 118.4(4) . . ?
K3A O18 K3B 13.48(18) . . ?
C44 O19 C45 111.2(5) . . ?
C44 O19 K3A 121.8(4) . . ?
C45 O19 K3A 122.9(4) . . ?
C44 O19 K3B 120.0(4) . . ?
C45 O19 K3B 116.7(4) . . ?
K3A O19 K3B 14.10(19) . . ?
C43 O20 C42 112.3(5) . . ?
C43 O20 K3A 106.7(4) . . ?
C42 O20 K3A 117.2(4) . . ?
C43 O20 K3B 115.9(4) . . ?
C42 O20 K3B 118.6(4) . . ?
K3A O20 K3B 13.79(19) . . ?
C41 O21 C60 113.1(5) . . ?
C41 O21 K3A 113.1(4) . . ?
C60 O21 K3A 123.4(4) . . ?
C41 O21 K3B 108.2(4) . . ?
C60 O21 K3B 117.9(4) . . ?
K3A O21 K3B 13.86(19) . . ?
O21 C41 C42 109.0(6) . . ?
O21 C41 K3B 49.2(3) . . ?
C42 C41 K3B 85.9(4) . . ?
O21 C41 H41A 109.9 . . ?
C42 C41 H41A 109.9 . . ?
K3B C41 H41A 158.2 . . ?
O21 C41 H41B 109.9 . . ?
C42 C41 H41B 109.9 . . ?
K3B C41 H41B 78.7 . . ?
H41A C41 H41B 108.3 . . ?
O20 C42 C41 107.9(6) . . ?
O20 C42 H42A 110.1 . . ?
C41 C42 H42A 110.1 . . ?
O20 C42 H42B 110.1 . . ?
C41 C42 H42B 110.1 . . ?
H42A C42 H42B 108.4 . . ?
O20 C43 C44 107.3(6) . . ?
O20 C43 K3A 50.0(3) . . ?
C44 C43 K3A 80.5(4) . . ?
O20 C43 H43A 110.2 . . ?
C44 C43 H43A 110.2 . . ?
K3A C43 H43A 81.7 . . ?
O20 C43 H43B 110.2 . . ?
C44 C43 H43B 110.2 . . ?
K3A C43 H43B 160.2 . . ?
H43A C43 H43B 108.5 . . ?
O19 C44 C43 108.2(6) . . ?
O19 C44 K3A 37.9(3) . . ?
C43 C44 K3A 74.6(4) . . ?
O19 C44 H44A 110.1 . . ?
C43 C44 H44A 110.1 . . ?
K3A C44 H44A 106.7 . . ?
O19 C44 H44B 110.1 . . ?
C43 C44 H44B 110.1 . . ?
K3A C44 H44B 139.9 . . ?
H44A C44 H44B 108.4 . . ?
O19 C45 C50 107.3(5) . . ?
O19 C45 C46 112.3(6) . . ?
C50 C45 C46 111.7(6) . . ?
O19 C45 K3A 37.0(3) . . ?
C50 C45 K3A 81.1(4) . . ?
C46 C45 K3A 99.7(4) . . ?
O19 C45 H45 108.5 . . ?
C50 C45 H45 108.5 . . ?
C46 C45 H45 108.5 . . ?
K3A C45 H45 143.3 . . ?
C45 C46 C47 110.8(7) . . ?
C45 C46 H46A 109.5 . . ?
C47 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C47 C46 H46B 109.5 . . ?
H46A C46 H46B 108.1 . . ?
C46 C47 C48 111.4(6) . . ?
C46 C47 H47A 109.3 . . ?
C48 C47 H47A 109.3 . . ?
C46 C47 H47B 109.3 . . ?
C48 C47 H47B 109.3 . . ?
H47A C47 H47B 108.0 . . ?
C49 C48 C47 111.0(6) . . ?
C49 C48 H48A 109.4 . . ?
C47 C48 H48A 109.4 . . ?
C49 C48 H48B 109.4 . . ?
C47 C48 H48B 109.4 . . ?
H48A C48 H48B 108.0 . . ?
C48 C49 C50 111.6(7) . . ?
C48 C49 H49A 109.3 . . ?
C50 C49 H49A 109.3 . . ?
C48 C49 H49B 109.3 . . ?
C50 C49 H49B 109.3 . . ?
H49A C49 H49B 108.0 . . ?
O18 C50 C45 105.8(5) . . ?
O18 C50 C49 111.5(6) . . ?
C45 C50 C49 108.8(6) . . ?
O18 C50 H50 110.2 . . ?
C45 C50 H50 110.2 . . ?
C49 C50 H50 110.2 . . ?
O18 C51 C52 106.4(7) . . ?
O18 C51 K3A 49.7(3) . . ?
C52 C51 K3A 80.2(4) . . ?
O18 C51 H51A 110.4 . . ?
C52 C51 H51A 110.4 . . ?
K3A C51 H51A 81.7 . . ?
O18 C51 H51B 110.4 . . ?
C52 C51 H51B 110.4 . . ?
K3A C51 H51B 160.1 . . ?
H51A C51 H51B 108.6 . . ?
O17 C52 C51 108.5(6) . . ?
O17 C52 H52A 110.0 . . ?
C51 C52 H52A 110.0 . . ?
O17 C52 H52B 110.0 . . ?
C51 C52 H52B 110.0 . . ?
H52A C52 H52B 108.4 . . ?
O17 C53 C54 108.5(6) . . ?
O17 C53 K3B 48.3(3) . . ?
C54 C53 K3B 88.6(4) . . ?
O17 C53 K3A 41.7(3) . . ?
C54 C53 K3A 84.7(4) . . ?
K3B C53 K3A 10.77(16) . . ?
O17 C53 H53A 110.0 . . ?
C54 C53 H53A 110.0 . . ?
K3B C53 H53A 156.4 . . ?
K3A C53 H53A 151.6 . . ?
O17 C53 H53B 110.0 . . ?
C54 C53 H53B 110.0 . . ?
K3B C53 H53B 76.9 . . ?
K3A C53 H53B 87.7 . . ?
H53A C53 H53B 108.4 . . ?
O16 C54 C53 106.7(5) . . ?
O16 C54 H54A 110.4 . . ?
C53 C54 H54A 110.4 . . ?
O16 C54 H54B 110.4 . . ?
C53 C54 H54B 110.4 . . ?
H54A C54 H54B 108.6 . . ?
O16 C55 C60 105.6(5) . . ?
O16 C55 C56 111.8(6) . . ?
C60 C55 C56 113.1(6) . . ?
O16 C55 H55 108.7 . . ?
C60 C55 H55 108.7 . . ?
C56 C55 H55 108.7 . . ?
C55 C56 C57 110.1(7) . . ?
C55 C56 H56A 109.6 . . ?
C57 C56 H56A 109.6 . . ?
C55 C56 H56B 109.6 . . ?
C57 C56 H56B 109.6 . . ?
H56A C56 H56B 108.2 . . ?
C58 C57 C56 109.5(7) . . ?
C58 C57 H57A 109.8 . . ?
C56 C57 H57A 109.8 . . ?
C58 C57 H57B 109.8 . . ?
C56 C57 H57B 109.8 . . ?
H57A C57 H57B 108.2 . . ?
C59 C58 C57 110.9(8) . . ?
C59 C58 H58A 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C59 C58 H58B 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 108.1 . . ?
C58 C59 C60 112.0(7) . . ?
C58 C59 H59A 109.2 . . ?
C60 C59 H59A 109.2 . . ?
C58 C59 H59B 109.2 . . ?
C60 C59 H59B 109.2 . . ?
H59A C59 H59B 107.9 . . ?
O21 C60 C55 106.8(6) . . ?
O21 C60 C59 111.9(6) . . ?
C55 C60 C59 108.3(6) . . ?
O21 C60 H60 109.9 . . ?
C55 C60 H60 109.9 . . ?
C59 C60 H60 109.9 . . ?
K3B K3A O19 100.2(8) . . ?
K3B K3A O17 79.1(8) . . ?
O19 K3A O17 121.01(17) . . ?
K3B K3A O20 91.2(8) . . ?
O19 K3A O20 62.33(15) . . ?
O17 K3A O20 170.1(2) . . ?
K3B K3A O21 87.3(8) . . ?
O19 K3A O21 122.60(16) . . ?
O17 K3A O21 116.30(16) . . ?
O20 K3A O21 60.68(14) . . ?
K3B K3A O16 74.6(8) . . ?
O19 K3A O16 174.7(2) . . ?
O17 K3A O16 59.37(15) . . ?
O20 K3A O16 116.34(16) . . ?
O21 K3A O16 57.01(14) . . ?
K3B K3A O18 88.7(8) . . ?
O19 K3A O18 60.81(15) . . ?
O17 K3A O18 60.21(14) . . ?
O20 K3A O18 122.13(16) . . ?
O21 K3A O18 175.23(18) . . ?
O16 K3A O18 119.24(16) . . ?
K3B K3A C43 107.0(8) . . ?
O19 K3A C43 43.91(16) . . ?
O17 K3A C43 163.89(19) . . ?
O20 K3A C43 23.27(16) . . ?
O21 K3A C43 79.28(16) . . ?
O16 K3A C43 136.27(17) . . ?
O18 K3A C43 104.47(17) . . ?
K3B K3A C44 98.6(8) . . ?
O19 K3A C44 20.37(15) . . ?
O17 K3A C44 141.03(17) . . ?
O20 K3A C44 41.96(15) . . ?
O21 K3A C44 102.33(16) . . ?
O16 K3A C44 157.95(17) . . ?
O18 K3A C44 80.92(15) . . ?
C43 K3A C44 24.96(16) . . ?
K3B K3A C53 66.4(8) . . ?
O19 K3A C53 137.50(18) . . ?
O17 K3A C53 21.09(16) . . ?
O20 K3A C53 150.6(2) . . ?
O21 K3A C53 97.80(17) . . ?
O16 K3A C53 41.42(15) . . ?
O18 K3A C53 78.14(16) . . ?
C43 K3A C53 173.1(2) . . ?
C44 K3A C53 154.37(19) . . ?
K3B K3A C45 92.2(8) . . ?
O19 K3A C45 20.11(15) . . ?
O17 K3A C45 101.54(16) . . ?
O20 K3A C45 80.61(16) . . ?
O21 K3A C45 141.25(16) . . ?
O16 K3A C45 158.11(17) . . ?
O18 K3A C45 41.60(14) . . ?
C43 K3A C45 63.86(17) . . ?
C44 K3A C45 39.48(16) . . ?
C53 K3A C45 117.40(18) . . ?
K3B K3A C51 96.3(9) . . ?
O19 K3A C51 80.29(17) . . ?
O17 K3A C51 42.17(16) . . ?
O20 K3A C51 142.61(18) . . ?
O21 K3A C51 155.92(17) . . ?
O16 K3A C51 100.94(17) . . ?
O18 K3A C51 22.48(15) . . ?
C43 K3A C51 121.73(19) . . ?
C44 K3A C51 100.65(17) . . ?
C53 K3A C51 62.59(18) . . ?
C45 K3A C51 62.60(17) . . ?
K3A K3B O17 86.1(8) . . ?
K3A K3B O16 91.5(8) . . ?
O17 K3B O16 61.2(2) . . ?
K3A K3B O19 65.7(8) . . ?
O17 K3B O19 115.2(4) . . ?
O16 K3B O19 157.2(4) . . ?
K3A K3B O21 78.8(8) . . ?
O17 K3B O21 116.0(3) . . ?
O16 K3B O21 57.5(2) . . ?
O19 K3B O21 113.7(3) . . ?
K3A K3B O20 75.0(8) . . ?
O17 K3B O20 161.0(5) . . ?
O16 K3B O20 116.5(3) . . ?
O19 K3B O20 58.8(2) . . ?
O21 K3B O20 58.9(2) . . ?
K3A K3B O18 77.8(8) . . ?
O17 K3B O18 59.7(2) . . ?
O16 K3B O18 120.4(3) . . ?
O19 K3B O18 57.8(2) . . ?
O21 K3B O18 156.4(4) . . ?
O20 K3B O18 116.5(3) . . ?
K3A K3B C53 102.8(9) . . ?
O17 K3B C53 24.27(19) . . ?
O16 K3B C53 44.3(2) . . ?
O19 K3B C53 138.4(4) . . ?
O21 K3B C53 101.8(3) . . ?
O20 K3B C53 160.7(4) . . ?
O18 K3B C53 80.9(3) . . ?
K3A K3B C41 88.2(9) . . ?
O17 K3B C41 137.8(3) . . ?
O16 K3B C41 77.3(3) . . ?
O19 K3B C41 100.1(3) . . ?
O21 K3B C41 22.63(16) . . ?
O20 K3B C41 41.43(19) . . ?
O18 K3B C41 157.2(4) . . ?
C53 K3B C41 120.1(3) . . ?

_refine_diff_density_max         1.516
_refine_diff_density_min         -1.810
_refine_diff_density_rms         0.143

# start Validation Reply Form
_vrf_PLAT201_p2onc_mmp_a         
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          6 Report
RESPONSE: Disorder of the crown molecule prevented anisotropic
refinement of six carbon atoms.
;
_vrf_PLAT220_p2onc_mmp_a         
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        6.5 Ratio 
RESPONSE: Disorder of the crown molecule resulted in prolate C atoms.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PLATON
_database_code_depnum_ccdc_archive 'CCDC 1921584'
loop_
_audit_author_name
_audit_author_address
'Tori Forbes'
;University of Iow
United States of America
;
_audit_update_record             
;
2019-06-06 deposited with the CCDC.	2019-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H56 Cl4 Na2 Np O14'
_chemical_formula_weight         1185.62

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.991
_cell_length_b                   27.039
_cell_length_c                   10.637
_cell_angle_alpha                90
_cell_angle_beta                 92.82
_cell_angle_gamma                90
_cell_volume                     2582.7
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9991
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      24.44

_exptl_crystal_description       blades
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_F_000             1182
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    2.292
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4387
_exptl_absorpt_correction_T_max  0.4951
_exptl_absorpt_process_details   'SCALE (Bruker, AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            95230
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.268
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5276
_reflns_number_gt                3920
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX III (Bruker AXS)'
_computing_cell_refinement       'APEX III (Bruker AXS)'
_computing_data_reduction        'APEX III (Bruker AXS)'
_computing_structure_solution    'APEX III (Bruker AXS)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'CrystalMaker X'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0380P)²+5.7904P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5276
_refine_ls_number_parameters     273
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_ref         0.0950
_refine_ls_wR_factor_gt          0.0877
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.000
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Np01 Np 0.5000 0.0000 1.0000 0.03469(9) Uani 1 2 d S . P A 1
Cl01 Cl 0.21079(17) 0.01022(7) 0.99054(16) 0.0710(5) Uani 1 1 d . . . A 1
Cl02 Cl 0.50093(18) -0.00986(6) 0.74934(13) 0.0606(4) Uani 1 1 d . . . A 1
O1 O 0.5212(4) 0.06486(14) 0.9832(3) 0.0609(11) Uani 1 1 d . . . A 1
Na1 Na 0.9451(4) 0.14842(13) 0.5023(3) 0.0945(9) Uani 1 1 d . . . B 2
O2 O 0.9225(4) 0.12695(13) 0.2639(3) 0.0462(9) Uani 1 1 d . . . B 2
O3 O 1.0595(4) 0.05517(14) 0.4172(3) 0.0519(9) Uani 1 1 d . . . B 2
O4 O 1.1753(4) 0.11048(13) 0.6185(3) 0.0488(9) Uani 1 1 d . . . B 2
O5 O 0.9553(4) 0.13914(15) 0.7781(3) 0.0583(10) Uani 1 1 d . . . B 2
O6 O 0.7067(4) 0.12106(17) 0.6156(4) 0.0687(12) Uani 1 1 d . . . B 2
O7 O 0.6580(4) 0.15591(16) 0.3664(3) 0.0628(11) Uani 1 1 d . . . B 2
C1 C 0.9319(7) 0.0755(2) 0.2270(5) 0.0583(15) Uani 1 1 d . . . B 2
H1A H 0.9328 0.0729 0.1361 0.070 Uiso 1 1 calc R U . B 2
H1B H 0.8464 0.0574 0.2551 0.070 Uiso 1 1 calc R U . B 2
C2 C 1.0705(7) 0.0547(2) 0.2855(5) 0.0621(16) Uani 1 1 d . . . B 2
H2A H 1.0845 0.0211 0.2564 0.075 Uiso 1 1 calc R U . B 2
H2B H 1.1553 0.0743 0.2623 0.075 Uiso 1 1 calc R U . B 2
C3 C 1.1889(7) 0.0392(2) 0.4876(6) 0.0609(15) Uani 1 1 d . . . B 2
H3A H 1.2773 0.0530 0.4522 0.073 Uiso 1 1 calc R U . B 2
H3B H 1.1960 0.0035 0.4858 0.073 Uiso 1 1 calc R U . B 2
C4 C 1.1761(7) 0.0570(2) 0.6201(5) 0.0602(15) Uani 1 1 d . . . B 2
H4A H 1.0849 0.0446 0.6538 0.072 Uiso 1 1 calc R U . B 2
H4B H 1.2596 0.0450 0.6728 0.072 Uiso 1 1 calc R U . B 2
C5 C 1.2095(7) 0.1333(2) 0.7403(5) 0.0537(14) Uani 1 1 d . . . B 2
H5 H 1.3051 0.1202 0.7739 0.064 Uiso 1 1 calc R U . B 2
C6 C 1.2271(7) 0.1880(2) 0.7171(6) 0.0626(16) Uani 1 1 d . . . B 2
H6A H 1.1346 0.2015 0.6809 0.075 Uiso 1 1 calc R U . B 2
H6B H 1.3042 0.1934 0.6579 0.075 Uiso 1 1 calc R U . B 2
C7 C 1.2691(9) 0.2145(3) 0.8417(7) 0.084(2) Uani 1 1 d . . . B 2
H7A H 1.3664 0.2033 0.8734 0.100 Uiso 1 1 calc R U . B 2
H7B H 1.2750 0.2499 0.8269 0.100 Uiso 1 1 calc R U . B 2
C8 C 1.1545(9) 0.2043(3) 0.9397(6) 0.082(2) Uani 1 1 d . . . B 2
H8A H 1.1871 0.2194 1.0191 0.098 Uiso 1 1 calc R U . B 2
H8B H 1.0600 0.2190 0.9125 0.098 Uiso 1 1 calc R U . B 2
C9 C 1.1342(8) 0.1494(3) 0.9585(5) 0.0688(18) Uani 1 1 d . . . B 2
H9A H 1.0562 0.1440 1.0167 0.083 Uiso 1 1 calc R U . B 2
H9B H 1.2257 0.1355 0.9956 0.083 Uiso 1 1 calc R U . B 2
C10 C 1.0932(7) 0.1225(2) 0.8334(5) 0.0577(15) Uani 1 1 d . . . B 2
H10 H 1.0885 0.0868 0.8484 0.069 Uiso 1 1 calc R U . B 2
C11A C 0.8121(16) 0.1247(6) 0.8191(13) 0.048(3) Uiso 0.4 1 d . . P B 2
C11B C 0.8426(11) 0.1031(4) 0.8151(9) 0.049(2) Uiso 0.6 1 d . . P B 2
C12A C 0.6983(12) 0.1212(4) 0.7487(10) 0.063(3) Uiso 0.6 1 d . . P B 2
C12B C 0.7398(18) 0.0950(6) 0.7237(15) 0.058(4) Uiso 0.4 1 d . . P B 2
C13A C 0.5635(16) 0.1261(6) 0.5585(14) 0.053(3) Uiso 0.4 1 d . . P B 2
C13B C 0.5989(12) 0.0996(4) 0.5222(10) 0.062(3) Uiso 0.6 1 d . . P B 2
C14A C 0.5385(13) 0.1400(5) 0.4358(11) 0.062(3) Uiso 0.6 1 d . . P B 2
C14B C 0.5607(18) 0.1163(7) 0.4280(15) 0.057(4) Uiso 0.4 1 d . . P B 2
C15 C 0.6569(7) 0.1438(2) 0.2352(5) 0.0547(14) Uani 1 1 d . . . B 2
H15 H 0.6341 0.1086 0.2238 0.066 Uiso 1 1 calc R U . B 2
C16 C 0.5435(8) 0.1746(3) 0.1579(6) 0.0734(18) Uani 1 1 d . . . B 2
H16A H 0.5394 0.1630 0.0714 0.088 Uiso 1 1 calc R U . B 2
H16B H 0.4458 0.1700 0.1907 0.088 Uiso 1 1 calc R U . B 2
C17 C 0.5821(9) 0.2290(3) 0.1605(8) 0.093(2) Uani 1 1 d . . . B 2
H17A H 0.5722 0.2416 0.2451 0.111 Uiso 1 1 calc R U . B 2
H17B H 0.5120 0.2467 0.1048 0.111 Uiso 1 1 calc R U . B 2
C18 C 0.7388(9) 0.2388(3) 0.1207(8) 0.093(3) Uani 1 1 d . . . B 2
H18A H 0.7612 0.2738 0.1294 0.112 Uiso 1 1 calc R U . B 2
H18B H 0.7464 0.2299 0.0329 0.112 Uiso 1 1 calc R U . B 2
C19 C 0.8512(7) 0.2087(2) 0.2021(6) 0.0620(16) Uani 1 1 d . . . B 2
H19A H 0.9508 0.2137 0.1732 0.074 Uiso 1 1 calc R U . B 2
H19B H 0.8500 0.2196 0.2890 0.074 Uiso 1 1 calc R U . B 2
C20 C 0.8102(6) 0.1541(2) 0.1930(5) 0.0492(13) Uani 1 1 d . . . B 2
H20 H 0.8136 0.1441 0.1046 0.059 Uiso 1 1 calc R U . B 2


_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
Np01 O1 1.774(4) 3_657 ?
Np01 O1 1.774(4) . ?
Np01 Cl01 2.6119(15) . ?
Np01 Cl01 2.6119(15) 3_657 ?
Np01 Cl02 2.6799(14) . ?
Np01 Cl02 2.6799(14) 3_657 ?
Na1 O4 2.571(5) . ?
Na1 O2 2.600(4) . ?
Na1 O6 2.617(5) . ?
Na1 O3 2.886(5) . ?
Na1 O7 2.903(5) . ?
Na1 O5 2.941(5) . ?
O2 C20 1.433(6) . ?
O2 C1 1.449(6) . ?
O3 C2 1.410(6) . ?
O3 C3 1.419(7) . ?
O4 C4 1.447(6) . ?
O4 C5 1.454(6) . ?
O5 C10 1.419(7) . ?
O5 C11A 1.434(15) . ?
O5 C11B 1.474(10) . ?
O6 C12B 1.368(16) . ?
O6 C13A 1.403(15) . ?
O6 C12A 1.421(11) . ?
O6 C13B 1.473(11) . ?
O7 C14A 1.401(12) . ?
O7 C15 1.433(6) . ?
O7 C14B 1.548(17) . ?
C1 C2 1.477(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.498(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C10 1.503(8) . ?
C5 C6 1.511(8) . ?
C5 H5 0.9800 . ?
C6 C7 1.537(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.527(9) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.509(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.546(8) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10 0.9800 . ?
C11A C11B 0.649(15) . ?
C11A C12A 1.242(17) . ?
C11A C12B 1.43(2) . ?
C11B C12B 1.326(17) . ?
C11B C12A 1.527(15) . ?
C12A C12B 0.848(16) . ?
C13A C13B 0.882(15) . ?
C13A C14A 1.367(18) . ?
C13A C14B 1.41(2) . ?
C13B C14B 1.138(18) . ?
C13B C14A 1.512(15) . ?
C14A C14B 0.677(17) . ?
C15 C20 1.497(8) . ?
C15 C16 1.525(8) . ?
C15 H15 0.9800 . ?
C16 C17 1.511(10) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.514(11) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.532(9) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.523(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20 0.9800 . ?

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 Np01 O1 180.0 3_657 . ?
O1 Np01 Cl01 89.81(14) 3_657 . ?
O1 Np01 Cl01 90.19(14) . . ?
O1 Np01 Cl01 90.19(14) 3_657 3_657 ?
O1 Np01 Cl01 89.81(14) . 3_657 ?
Cl01 Np01 Cl01 180.0 . 3_657 ?
O1 Np01 Cl02 90.42(12) 3_657 . ?
O1 Np01 Cl02 89.58(12) . . ?
Cl01 Np01 Cl02 91.38(5) . . ?
Cl01 Np01 Cl02 88.62(5) 3_657 . ?
O1 Np01 Cl02 89.58(12) 3_657 3_657 ?
O1 Np01 Cl02 90.42(12) . 3_657 ?
Cl01 Np01 Cl02 88.62(5) . 3_657 ?
Cl01 Np01 Cl02 91.38(5) 3_657 3_657 ?
Cl02 Np01 Cl02 180.0 . 3_657 ?
O4 Na1 O2 113.72(16) . . ?
O4 Na1 O6 108.90(17) . . ?
O2 Na1 O6 111.08(17) . . ?
O4 Na1 O3 60.73(13) . . ?
O2 Na1 O3 60.73(12) . . ?
O6 Na1 O3 102.13(17) . . ?
O4 Na1 O7 160.41(19) . . ?
O2 Na1 O7 60.32(13) . . ?
O6 Na1 O7 61.36(14) . . ?
O3 Na1 O7 103.11(15) . . ?
O4 Na1 O5 60.10(13) . . ?
O2 Na1 O5 161.99(18) . . ?
O6 Na1 O5 60.17(13) . . ?
O3 Na1 O5 104.12(15) . . ?
O7 Na1 O5 119.08(15) . . ?
C20 O2 C1 113.5(4) . . ?
C20 O2 Na1 114.7(3) . . ?
C1 O2 Na1 118.4(3) . . ?
C2 O3 C3 115.2(4) . . ?
C2 O3 Na1 111.3(3) . . ?
C3 O3 Na1 113.3(3) . . ?
C4 O4 C5 114.4(4) . . ?
C4 O4 Na1 114.1(3) . . ?
C5 O4 Na1 112.9(3) . . ?
C10 O5 C11A 124.5(7) . . ?
C10 O5 C11B 106.1(5) . . ?
C11A O5 C11B 25.8(6) . . ?
C10 O5 Na1 115.1(3) . . ?
C11A O5 Na1 110.0(6) . . ?
C11B O5 Na1 109.6(4) . . ?
C12B O6 C13A 124.8(9) . . ?
C12B O6 C12A 35.3(7) . . ?
C13A O6 C12A 109.8(8) . . ?
C12B O6 C13B 118.2(8) . . ?
C13A O6 C13B 35.6(6) . . ?
C12A O6 C13B 127.4(7) . . ?
C12B O6 Na1 112.5(7) . . ?
C13A O6 Na1 121.9(6) . . ?
C12A O6 Na1 122.9(5) . . ?
C13B O6 Na1 109.1(5) . . ?
C14A O7 C15 118.3(6) . . ?
C14A O7 C14B 25.9(7) . . ?
C15 O7 C14B 106.1(7) . . ?
C14A O7 Na1 113.7(5) . . ?
C15 O7 Na1 115.6(3) . . ?
C14B O7 Na1 104.4(7) . . ?
O2 C1 C2 108.1(5) . . ?
O2 C1 H1A 110.1 . . ?
C2 C1 H1A 110.1 . . ?
O2 C1 H1B 110.1 . . ?
C2 C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
O3 C2 C1 108.4(5) . . ?
O3 C2 H2A 110.0 . . ?
C1 C2 H2A 110.0 . . ?
O3 C2 H2B 110.0 . . ?
C1 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
O3 C3 C4 107.5(4) . . ?
O3 C3 H3A 110.2 . . ?
C4 C3 H3A 110.2 . . ?
O3 C3 H3B 110.2 . . ?
C4 C3 H3B 110.2 . . ?
H3A C3 H3B 108.5 . . ?
O4 C4 C3 108.0(5) . . ?
O4 C4 H4A 110.1 . . ?
C3 C4 H4A 110.1 . . ?
O4 C4 H4B 110.1 . . ?
C3 C4 H4B 110.1 . . ?
H4A C4 H4B 108.4 . . ?
O4 C5 C10 112.4(5) . . ?
O4 C5 C6 106.8(4) . . ?
C10 C5 C6 112.3(5) . . ?
O4 C5 H5 108.4 . . ?
C10 C5 H5 108.4 . . ?
C6 C5 H5 108.4 . . ?
C5 C6 C7 109.8(5) . . ?
C5 C6 H6A 109.7 . . ?
C7 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
C7 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C8 C7 C6 111.0(5) . . ?
C8 C7 H7A 109.4 . . ?
C6 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
C6 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C9 C8 C7 111.0(6) . . ?
C9 C8 H8A 109.4 . . ?
C7 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C8 C9 C10 112.0(5) . . ?
C8 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
C10 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
O5 C10 C5 106.7(4) . . ?
O5 C10 C9 111.9(5) . . ?
C5 C10 C9 109.4(5) . . ?
O5 C10 H10 109.6 . . ?
C5 C10 H10 109.6 . . ?
C9 C10 H10 109.6 . . ?
C11B C11A C12A 103(2) . . ?
C11B C11A C12B 67.9(18) . . ?
C12A C11A C12B 36.2(8) . . ?
C11B C11A O5 80.6(18) . . ?
C12A C11A O5 124.3(12) . . ?
C12B C11A O5 108.7(12) . . ?
C11A C11B C12B 85.1(19) . . ?
C11A C11B O5 73.6(17) . . ?
C12B C11B O5 112.1(10) . . ?
C11A C11B C12A 52.3(17) . . ?
C12B C11B C12A 33.6(7) . . ?
O5 C11B C12A 104.1(8) . . ?
C12B C12A C11A 83.8(16) . . ?
C12B C12A O6 68.9(14) . . ?
C11A C12A O6 121.2(11) . . ?
C12B C12A C11B 60.0(14) . . ?
C11A C12A C11B 24.5(8) . . ?
O6 C12A C11B 112.0(8) . . ?
C12A C12B C11B 86.3(16) . . ?
C12A C12B O6 75.8(14) . . ?
C11B C12B O6 130.3(13) . . ?
C12A C12B C11A 60.0(14) . . ?
C11B C12B C11A 27.0(7) . . ?
O6 C12B C11A 112.4(13) . . ?
C13B C13A C14A 81.4(14) . . ?
C13B C13A O6 76.5(13) . . ?
C14A C13A O6 123.0(12) . . ?
C13B C13A C14B 53.6(12) . . ?
C14A C13A C14B 28.1(8) . . ?
O6 C13A C14B 112.2(12) . . ?
C13A C13B C14B 87.8(16) . . ?
C13A C13B O6 67.9(13) . . ?
C14B C13B O6 126.7(12) . . ?
C13A C13B C14A 63.3(13) . . ?
C14B C13B C14A 24.9(9) . . ?
O6 C13B C14A 109.3(8) . . ?
C14B C14A C13A 80(2) . . ?
C14B C14A O7 89(2) . . ?
C13A C14A O7 119.6(10) . . ?
C14B C14A C13B 44.9(18) . . ?
C13A C14A C13B 35.2(7) . . ?
O7 C14A C13B 106.3(9) . . ?
C14A C14B C13B 110(2) . . ?
C14A C14B C13A 72.1(19) . . ?
C13B C14B C13A 38.6(9) . . ?
C14A C14B O7 64.8(18) . . ?
C13B C14B O7 119.7(14) . . ?
C13A C14B O7 107.6(12) . . ?
O7 C15 C20 106.7(4) . . ?
O7 C15 C16 111.9(5) . . ?
C20 C15 C16 109.7(5) . . ?
O7 C15 H15 109.5 . . ?
C20 C15 H15 109.5 . . ?
C16 C15 H15 109.5 . . ?
C17 C16 C15 112.0(6) . . ?
C17 C16 H16A 109.2 . . ?
C15 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C16 C17 C18 112.4(6) . . ?
C16 C17 H17A 109.1 . . ?
C18 C17 H17A 109.1 . . ?
C16 C17 H17B 109.1 . . ?
C18 C17 H17B 109.1 . . ?
H17A C17 H17B 107.9 . . ?
C17 C18 C19 110.2(6) . . ?
C17 C18 H18A 109.6 . . ?
C19 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
C19 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
C20 C19 C18 109.1(6) . . ?
C20 C19 H19A 109.9 . . ?
C18 C19 H19A 109.9 . . ?
C20 C19 H19B 109.9 . . ?
C18 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
O2 C20 C15 112.5(4) . . ?
O2 C20 C19 107.5(5) . . ?
C15 C20 C19 112.7(5) . . ?
O2 C20 H20 108.0 . . ?
C15 C20 H20 108.0 . . ?
C19 C20 H20 108.0 . . ?

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
C20 O2 C1 C2 167.6(4) . . . . ?
Na1 O2 C1 C2 -53.5(5) . . . . ?
C3 O3 C2 C1 -176.0(5) . . . . ?
Na1 O3 C2 C1 -45.3(5) . . . . ?
O2 C1 C2 O3 64.8(6) . . . . ?
C2 O3 C3 C4 162.4(5) . . . . ?
Na1 O3 C3 C4 32.6(6) . . . . ?
C5 O4 C4 C3 -161.9(5) . . . . ?
Na1 O4 C4 C3 66.0(5) . . . . ?
O3 C3 C4 O4 -63.4(6) . . . . ?
C4 O4 C5 C10 -65.0(6) . . . . ?
Na1 O4 C5 C10 67.7(5) . . . . ?
C4 O4 C5 C6 171.4(5) . . . . ?
Na1 O4 C5 C6 -55.9(5) . . . . ?
O4 C5 C6 C7 -178.0(5) . . . . ?
C10 C5 C6 C7 58.3(7) . . . . ?
C5 C6 C7 C8 -56.0(8) . . . . ?
C6 C7 C8 C9 55.0(9) . . . . ?
C7 C8 C9 C10 -55.0(8) . . . . ?
C11A O5 C10 C5 163.0(8) . . . . ?
C11B O5 C10 C5 142.9(6) . . . . ?
Na1 O5 C10 C5 21.6(6) . . . . ?
C11A O5 C10 C9 -77.5(10) . . . . ?
C11B O5 C10 C9 -97.5(6) . . . . ?
Na1 O5 C10 C9 141.2(4) . . . . ?
O4 C5 C10 O5 -56.7(6) . . . . ?
C6 C5 C10 O5 63.8(6) . . . . ?
O4 C5 C10 C9 -177.9(5) . . . . ?
C6 C5 C10 C9 -57.4(7) . . . . ?
C8 C9 C10 O5 -62.4(7) . . . . ?
C8 C9 C10 C5 55.6(7) . . . . ?
C10 O5 C11A C11B -49(2) . . . . ?
Na1 O5 C11A C11B 93.7(17) . . . . ?
C10 O5 C11A C12A -148.9(12) . . . . ?
C11B O5 C11A C12A -100(2) . . . . ?
Na1 O5 C11A C12A -5.9(17) . . . . ?
C10 O5 C11A C12B -112.0(11) . . . . ?
C11B O5 C11A C12B -62.7(17) . . . . ?
Na1 O5 C11A C12B 31.0(13) . . . . ?
C12A C11A C11B C12B 8.5(15) . . . . ?
O5 C11A C11B C12B -114.7(9) . . . . ?
C12A C11A C11B O5 123.2(14) . . . . ?
C12B C11A C11B O5 114.7(9) . . . . ?
C12B C11A C11B C12A -8.5(15) . . . . ?
O5 C11A C11B C12A -123.2(14) . . . . ?
C10 O5 C11B C11A 139.5(17) . . . . ?
Na1 O5 C11B C11A -95.7(17) . . . . ?
C10 O5 C11B C12B -143.0(10) . . . . ?
C11A O5 C11B C12B 77.5(19) . . . . ?
Na1 O5 C11B C12B -18.2(12) . . . . ?
C10 O5 C11B C12A -177.5(7) . . . . ?
C11A O5 C11B C12A 43.1(16) . . . . ?
Na1 O5 C11B C12A -52.6(8) . . . . ?
C11B C11A C12A C12B -13(2) . . . . ?
O5 C11A C12A C12B 74(2) . . . . ?
C11B C11A C12A O6 -74(2) . . . . ?
C12B C11A C12A O6 -60.7(15) . . . . ?
O5 C11A C12A O6 13(2) . . . . ?
C12B C11A C12A C11B 13(2) . . . . ?
O5 C11A C12A C11B 88(2) . . . . ?
C13A O6 C12A C12B 122.9(15) . . . . ?
C13B O6 C12A C12B 87.2(16) . . . . ?
Na1 O6 C12A C12B -82.9(15) . . . . ?
C12B O6 C12A C11A 68.3(17) . . . . ?
C13A O6 C12A C11A -168.8(13) . . . . ?
C13B O6 C12A C11A 155.5(12) . . . . ?
Na1 O6 C12A C11A -14.6(16) . . . . ?
C12B O6 C12A C11B 42.9(13) . . . . ?
C13A O6 C12A C11B 165.7(10) . . . . ?
C13B O6 C12A C11B 130.1(9) . . . . ?
Na1 O6 C12A C11B -40.0(11) . . . . ?
C11A C11B C12A C12B 165(3) . . . . ?
O5 C11B C12A C12B 108.7(16) . . . . ?
C12B C11B C12A C11A -165(3) . . . . ?
O5 C11B C12A C11A -56(2) . . . . ?
C11A C11B C12A O6 117(2) . . . . ?
C12B C11B C12A O6 -47.1(14) . . . . ?
O5 C11B C12A O6 61.6(10) . . . . ?
C11A C12A C12B C11B 6.4(11) . . . . ?
O6 C12A C12B C11B 133.3(10) . . . . ?
C11A C12A C12B O6 -126.9(10) . . . . ?
C11B C12A C12B O6 -133.3(10) . . . . ?
O6 C12A C12B C11A 126.9(10) . . . . ?
C11B C12A C12B C11A -6.4(11) . . . . ?
C11A C11B C12B C12A -12(2) . . . . ?
O5 C11B C12B C12A -82.3(16) . . . . ?
C11A C11B C12B O6 56(2) . . . . ?
O5 C11B C12B O6 -14(2) . . . . ?
C12A C11B C12B O6 67.8(18) . . . . ?
O5 C11B C12B C11A -70.1(17) . . . . ?
C12A C11B C12B C11A 12(2) . . . . ?
C13A O6 C12B C12A -74.4(17) . . . . ?
C13B O6 C12B C12A -115.7(14) . . . . ?
Na1 O6 C12B C12A 115.6(13) . . . . ?
C13A O6 C12B C11B -146.8(15) . . . . ?
C12A O6 C12B C11B -72.4(19) . . . . ?
C13B O6 C12B C11B 171.9(14) . . . . ?
Na1 O6 C12B C11B 43.2(19) . . . . ?
C13A O6 C12B C11A -122.9(13) . . . . ?
C12A O6 C12B C11A -48.5(13) . . . . ?
C13B O6 C12B C11A -164.2(11) . . . . ?
Na1 O6 C12B C11A 67.1(14) . . . . ?
C11B C11A C12B C12A 166(3) . . . . ?
O5 C11A C12B C12A -123.0(17) . . . . ?
C12A C11A C12B C11B -166(3) . . . . ?
O5 C11A C12B C11B 71.1(18) . . . . ?
C11B C11A C12B O6 -137(2) . . . . ?
C12A C11A C12B O6 57.0(14) . . . . ?
O5 C11A C12B O6 -66.0(16) . . . . ?
C12B O6 C13A C13B -91.1(16) . . . . ?
C12A O6 C13A C13B -127.3(12) . . . . ?
Na1 O6 C13A C13B 78.1(13) . . . . ?
C12B O6 C13A C14A -161.3(13) . . . . ?
C12A O6 C13A C14A 162.5(13) . . . . ?
C13B O6 C13A C14A -70.2(15) . . . . ?
Na1 O6 C13A C14A 7.9(17) . . . . ?
C12B O6 C13A C14B -131.8(14) . . . . ?
C12A O6 C13A C14B -168.0(12) . . . . ?
C13B O6 C13A C14B -40.7(12) . . . . ?
Na1 O6 C13A C14B 37.4(15) . . . . ?
C14A C13A C13B C14B -4.3(13) . . . . ?
O6 C13A C13B C14B -131.4(11) . . . . ?
C14A C13A C13B O6 127.0(9) . . . . ?
C14B C13A C13B O6 131.4(11) . . . . ?
O6 C13A C13B C14A -127.0(9) . . . . ?
C14B C13A C13B C14A 4.3(13) . . . . ?
C12B O6 C13B C13A 111.3(15) . . . . ?
C12A O6 C13B C13A 70.4(15) . . . . ?
Na1 O6 C13B C13A -118.4(13) . . . . ?
C12B O6 C13B C14B -179.4(16) . . . . ?
C13A O6 C13B C14B 69.3(18) . . . . ?
C12A O6 C13B C14B 139.7(15) . . . . ?
Na1 O6 C13B C14B -49.1(16) . . . . ?
C12B O6 C13B C14A 160.4(10) . . . . ?
C13A O6 C13B C14A 49.1(12) . . . . ?
C12A O6 C13B C14A 119.5(10) . . . . ?
Na1 O6 C13B C14A -69.3(9) . . . . ?
C13B C13A C14A C14B 7(2) . . . . ?
O6 C13A C14A C14B 75(2) . . . . ?
C13B C13A C14A O7 -75.9(16) . . . . ?
O6 C13A C14A O7 -8(2) . . . . ?
C14B C13A C14A O7 -83(2) . . . . ?
O6 C13A C14A C13B 67.7(15) . . . . ?
C14B C13A C14A C13B -7(2) . . . . ?
C15 O7 C14A C14B 67(2) . . . . ?
Na1 O7 C14A C14B -74(2) . . . . ?
C15 O7 C14A C13A 144.9(11) . . . . ?
C14B O7 C14A C13A 78(2) . . . . ?
Na1 O7 C14A C13A 4.3(14) . . . . ?
C15 O7 C14A C13B 109.3(8) . . . . ?
C14B O7 C14A C13B 42.1(17) . . . . ?
Na1 O7 C14A C13B -31.4(10) . . . . ?
C13A C13B C14A C14B -170(3) . . . . ?
O6 C13B C14A C14B 139(3) . . . . ?
C14B C13B C14A C13A 170(3) . . . . ?
O6 C13B C14A C13A -51.5(13) . . . . ?
C13A C13B C14A O7 118.5(15) . . . . ?
C14B C13B C14A O7 -72(2) . . . . ?
O6 C13B C14A O7 67.0(11) . . . . ?
C13A C14A C14B C13B -6.0(18) . . . . ?
O7 C14A C14B C13B 114.2(17) . . . . ?
O7 C14A C14B C13A 120.3(9) . . . . ?
C13B C14A C14B C13A 6.0(18) . . . . ?
C13A C14A C14B O7 -120.3(9) . . . . ?
C13B C14A C14B O7 -114.2(17) . . . . ?
C13A C13B C14B C14A 9(3) . . . . ?
O6 C13B C14B C14A -51(3) . . . . ?
O6 C13B C14B C13A -60.1(15) . . . . ?
C14A C13B C14B C13A -9(3) . . . . ?
C13A C13B C14B O7 81.0(19) . . . . ?
O6 C13B C14B O7 21(2) . . . . ?
C14A C13B C14B O7 72(2) . . . . ?
C13B C13A C14B C14A -171(3) . . . . ?
O6 C13A C14B C14A -119(2) . . . . ?
C14A C13A C14B C13B 171(3) . . . . ?
O6 C13A C14B C13B 52.0(14) . . . . ?
C13B C13A C14B O7 -115.8(18) . . . . ?
C14A C13A C14B O7 55.1(17) . . . . ?
O6 C13A C14B O7 -63.8(16) . . . . ?
C15 O7 C14B C14A -122.4(19) . . . . ?
Na1 O7 C14B C14A 115.0(19) . . . . ?
C14A O7 C14B C13B -100(3) . . . . ?
C15 O7 C14B C13B 137.7(15) . . . . ?
Na1 O7 C14B C13B 15.1(17) . . . . ?
C14A O7 C14B C13A -59.6(18) . . . . ?
C15 O7 C14B C13A 178.0(11) . . . . ?
Na1 O7 C14B C13A 55.4(13) . . . . ?
C14A O7 C15 C20 -166.7(7) . . . . ?
C14B O7 C15 C20 -141.9(8) . . . . ?
Na1 O7 C15 C20 -26.8(5) . . . . ?
C14A O7 C15 C16 73.3(8) . . . . ?
C14B O7 C15 C16 98.1(9) . . . . ?
Na1 O7 C15 C16 -146.7(4) . . . . ?
O7 C15 C16 C17 64.4(7) . . . . ?
C20 C15 C16 C17 -53.7(7) . . . . ?
C15 C16 C17 C18 54.1(9) . . . . ?
C16 C17 C18 C19 -55.3(9) . . . . ?
C17 C18 C19 C20 56.4(8) . . . . ?
C1 O2 C20 C15 77.5(5) . . . . ?
Na1 O2 C20 C15 -63.0(5) . . . . ?
C1 O2 C20 C19 -157.9(4) . . . . ?
Na1 O2 C20 C19 61.7(5) . . . . ?
O7 C15 C20 O2 57.5(6) . . . . ?
C16 C15 C20 O2 178.9(4) . . . . ?
O7 C15 C20 C19 -64.2(6) . . . . ?
C16 C15 C20 C19 57.1(6) . . . . ?
C18 C19 C20 O2 176.5(5) . . . . ?
C18 C19 C20 C15 -59.0(7) . . . . ?

_refine_diff_density_max         0.697
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.090

# start Validation Reply Form
_vrf_PLAT201_PLATON              
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PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          4 Report
RESPONSE:Disordered C atoms associated with the crown molecule
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