# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_dq0876
_database_code_depnum_ccdc_archive 'CCDC 2193335'
loop_
_audit_author_name
_audit_author_address
'George Whitehead'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2022-07-28 deposited with the CCDC.	2022-10-28 downloaded from the CCDC.
;

_manchester_internal_validation_user GFSW

_refine_special_details          
;
 Refined as a 2-component twin.
;

_audit_creation_date             2022-07-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
conrad.goodwin@manchester.ac.uk
george.whitehead@manchester.ac.uk
bscott@lanl.gov
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H34 Cl2 K Np O P2'
_chemical_formula_sum            'C20 H34 Cl2 K Np O P2'
_chemical_formula_weight         699.41
_chemical_melting_point          ?
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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.1677(3)
_cell_length_b                   8.70020(10)
_cell_length_c                   18.9428(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.370(2)
_cell_angle_gamma                90
_cell_volume                     2612.24(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13517
_cell_measurement_temperature    101(1)
_cell_measurement_theta_max      34.0500
_cell_measurement_theta_min      2.5730
_shelx_estimated_absorpt_T_max   0.807
_shelx_estimated_absorpt_T_min   0.213
_exptl_absorpt_coefficient_mu    4.473
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56214
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.54a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1352
_exptl_crystal_preparation       'By CAPG.'
_exptl_crystal_recrystallization_method 'From Et2O.'
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_unetI/netI     0.1902
_diffrn_reflns_Laue_measured_fraction_full 0.884
_diffrn_reflns_Laue_measured_fraction_max 0.874
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10354
_diffrn_reflns_point_group_measured_fraction_full 0.884
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.357
_diffrn_reflns_theta_min         4.513
_diffrn_ambient_temperature      101.0(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.884
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      2.24 185.24   0.50   30.00    --   28.00  73.78 -25.76  366
  2  ω      2.24 185.24   0.50   30.00    --   28.00  73.78  64.24  366
  3  ω      2.24 185.24   0.50   30.00    --   28.00  73.78 154.24  366
  4  ω      2.24 185.24   0.50   30.00    --   28.00  73.78-115.76  366
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6172
_reflns_number_total             10354
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.209
_refine_diff_density_min         -0.919
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.763
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         10354
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0347
_refine_ls_restrained_S_all      0.763
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0386P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0759

_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.56991
 0.43009
2.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C18(H18A,H18B)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C7(H7A,H7B,H7C), C15(H15A,H15B,H15C), C17(H17A,H17B,
 H17C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C13(H13A,H13B,H13C),
 C16(H16A,H16B,H16C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.27951(2) 0.76426(3) 0.52012(2) 0.01287(9) Uani 1 1 d . . . . .
K1 K 0.50485(8) 0.26431(16) 0.56711(8) 0.0175(3) Uani 1 1 d . . . . .
Cl1 Cl 0.37267(11) 0.51519(18) 0.50173(10) 0.0197(4) Uani 1 1 d . . . . .
Cl2 Cl 0.42134(11) 0.93430(19) 0.56003(10) 0.0210(4) Uani 1 1 d . . . . .
P2 P 0.28852(12) 0.8505(2) 0.37018(11) 0.0198(4) Uani 1 1 d . . . . .
P1 P 0.13737(10) 0.7683(2) 0.59580(10) 0.0223(4) Uani 1 1 d . . . . .
O1 O 0.5421(3) 0.3803(5) 0.7076(3) 0.0225(11) Uani 1 1 d . . . . .
C9 C 0.2419(4) 0.9966(7) 0.4149(4) 0.0192(15) Uani 1 1 d . . . . .
C3 C 0.2675(5) 0.5875(7) 0.6453(4) 0.0170(15) Uani 1 1 d . . . . .
C11 C 0.1414(4) 0.7958(7) 0.4065(4) 0.0174(15) Uani 1 1 d . . . . .
C2 C 0.2924(4) 0.7393(8) 0.6718(3) 0.0172(13) Uani 1 1 d . . . . .
C4 C 0.1867(5) 0.5845(8) 0.6016(4) 0.0217(17) Uani 1 1 d . . . . .
C1 C 0.2304(5) 0.8501(8) 0.6478(4) 0.0228(18) Uani 1 1 d . . . . .
C10 C 0.1631(4) 0.9529(8) 0.4285(4) 0.0180(15) Uani 1 1 d . . . . .
C14 C 0.1052(5) 1.0620(9) 0.4578(5) 0.0280(18) Uani 1 1 d . . . . .
H14A H 0.050648 1.011973 0.456805 0.042 Uiso 1 1 calc R U . . .
H14B H 0.096827 1.155048 0.428160 0.042 Uiso 1 1 calc R U . . .
H14C H 0.130625 1.089522 0.507548 0.042 Uiso 1 1 calc R U . . .
C12 C 0.2025(4) 0.7281(8) 0.3730(4) 0.0184(14) Uani 1 1 d . . . . .
C7 C 0.3206(5) 0.4445(8) 0.6650(4) 0.0238(17) Uani 1 1 d . . . . .
H7A H 0.311904 0.373952 0.623815 0.036 Uiso 1 1 calc R U . . .
H7B H 0.303799 0.393834 0.706165 0.036 Uiso 1 1 calc R U . . .
H7C H 0.380260 0.473184 0.677608 0.036 Uiso 1 1 calc R U . . .
C15 C 0.0538(4) 0.7287(9) 0.4049(4) 0.0285(17) Uani 1 1 d . . . . .
H15A H 0.058181 0.617228 0.412029 0.043 Uiso 1 1 calc R U . . .
H15B H 0.017350 0.750850 0.358216 0.043 Uiso 1 1 calc R U . . .
H15C H 0.029522 0.775030 0.443392 0.043 Uiso 1 1 calc R U . . .
C17 C 0.5792(6) 0.6300(9) 0.6708(5) 0.031(2) Uani 1 1 d . . . . .
H17A H 0.609488 0.583086 0.636280 0.047 Uiso 1 1 calc R U . . .
H17B H 0.606642 0.726883 0.688430 0.047 Uiso 1 1 calc R U . . .
H17C H 0.520670 0.650096 0.647158 0.047 Uiso 1 1 calc R U . . .
C5 C 0.2406(6) 1.0201(8) 0.6638(5) 0.035(2) Uani 1 1 d . . . . .
H5A H 0.284438 1.062171 0.640181 0.053 Uiso 1 1 calc R U . . .
H5B H 0.256918 1.035589 0.715912 0.053 Uiso 1 1 calc R U . . .
H5C H 0.187069 1.072815 0.645602 0.053 Uiso 1 1 calc R U . . .
C6 C 0.3735(5) 0.7723(9) 0.7231(4) 0.0274(16) Uani 1 1 d . . . . .
H6A H 0.398436 0.675711 0.743816 0.041 Uiso 1 1 calc R U . . .
H6B H 0.362506 0.839530 0.761694 0.041 Uiso 1 1 calc R U . . .
H6C H 0.412772 0.823313 0.697263 0.041 Uiso 1 1 calc R U . . .
C19 C 0.5386(5) 0.2791(9) 0.7671(4) 0.0328(19) Uani 1 1 d . . . . .
H19A H 0.507787 0.329796 0.801014 0.039 Uiso 1 1 calc R U . . .
H19B H 0.596472 0.255954 0.793301 0.039 Uiso 1 1 calc R U . . .
C18 C 0.5805(5) 0.5233(9) 0.7326(5) 0.0290(18) Uani 1 1 d . . . . .
H18A H 0.639539 0.505333 0.757484 0.035 Uiso 1 1 calc R U . . .
H18B H 0.549723 0.570207 0.767428 0.035 Uiso 1 1 calc R U . . .
C8 C 0.1443(5) 0.4418(9) 0.5665(5) 0.0308(19) Uani 1 1 d . . . . .
H8A H 0.087235 0.467307 0.540868 0.046 Uiso 1 1 calc R U . . .
H8B H 0.141192 0.364424 0.603482 0.046 Uiso 1 1 calc R U . . .
H8C H 0.177035 0.400846 0.532325 0.046 Uiso 1 1 calc R U . . .
C13 C 0.2799(5) 1.1549(8) 0.4313(5) 0.0292(19) Uani 1 1 d . . . . .
H13A H 0.273863 1.186301 0.479679 0.044 Uiso 1 1 calc R U . . .
H13B H 0.250559 1.228636 0.395890 0.044 Uiso 1 1 calc R U . . .
H13C H 0.339877 1.152225 0.428809 0.044 Uiso 1 1 calc R U . . .
C16 C 0.1939(6) 0.5667(8) 0.3412(5) 0.0306(19) Uani 1 1 d . . . . .
H16A H 0.248507 0.532738 0.331885 0.046 Uiso 1 1 calc R U . . .
H16B H 0.152223 0.567557 0.295917 0.046 Uiso 1 1 calc R U . . .
H16C H 0.175257 0.496060 0.375209 0.046 Uiso 1 1 calc R U . . .
C20 C 0.4945(6) 0.1325(10) 0.7397(5) 0.038(2) Uani 1 1 d . . . . .
H20A H 0.437824 0.156223 0.712508 0.057 Uiso 1 1 calc R U . . .
H20B H 0.490112 0.065738 0.780433 0.057 Uiso 1 1 calc R U . . .
H20C H 0.526759 0.079985 0.708151 0.057 Uiso 1 1 calc R U . . .


_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 Cl1 2.7004(15) . ?
Np1 Cl2 2.7082(17) . ?
Np1 P2 2.9688(19) . ?
Np1 P1 2.9388(15) . ?
Np1 C9 2.819(7) . ?
Np1 C3 2.864(7) . ?
Np1 C11 2.792(8) . ?
Np1 C2 2.848(6) . ?
Np1 C4 2.827(6) . ?
Np1 C1 2.791(7) . ?
Np1 C10 2.821(7) . ?
Np1 C12 2.836(7) . ?
K1 Cl1 3.134(2) . ?
K1 Cl1 3.213(2) 3_666 ?
K1 Cl2 3.368(2) 3_666 ?
K1 Cl2 3.164(2) 1_545 ?
K1 P2 3.465(2) 3_666 ?
K1 O1 2.799(5) . ?
P2 C9 1.776(7) . ?
P2 C12 1.761(7) . ?
P1 C4 1.781(7) . ?
P1 C1 1.776(9) . ?
O1 C19 1.440(9) . ?
O1 C18 1.429(9) . ?
C9 C10 1.403(9) . ?
C9 C13 1.515(10) . ?
C3 C2 1.442(10) . ?
C3 C4 1.402(12) . ?
C3 C7 1.515(10) . ?
C11 C10 1.451(10) . ?
C11 C12 1.404(9) . ?
C11 C15 1.528(9) . ?
C2 C1 1.400(10) . ?
C2 C6 1.498(11) . ?
C4 C8 1.508(11) . ?
C1 C5 1.513(10) . ?
C10 C14 1.513(10) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C12 C16 1.524(10) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C18 1.490(11) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.503(12) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 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
Cl1 Np1 Cl2 90.65(5) . . ?
Cl1 Np1 P2 86.88(5) . . ?
Cl1 Np1 P1 125.61(5) . . ?
Cl1 Np1 C9 122.14(15) . . ?
Cl1 Np1 C3 78.84(14) . . ?
Cl1 Np1 C11 111.16(14) . . ?
Cl1 Np1 C2 97.89(14) . . ?
Cl1 Np1 C4 89.78(14) . . ?
Cl1 Np1 C1 125.98(16) . . ?
Cl1 Np1 C10 135.15(15) . . ?
Cl1 Np1 C12 86.11(14) . . ?
Cl2 Np1 P2 86.02(5) . . ?
Cl2 Np1 P1 123.90(5) . . ?
Cl2 Np1 C9 81.85(15) . . ?
Cl2 Np1 C3 104.72(16) . . ?
Cl2 Np1 C11 131.74(14) . . ?
Cl2 Np1 C2 82.56(14) . . ?
Cl2 Np1 C4 131.39(18) . . ?
Cl2 Np1 C1 88.95(17) . . ?
Cl2 Np1 C10 106.24(15) . . ?
Cl2 Np1 C12 121.23(14) . . ?
P1 Np1 P2 130.86(5) . . ?
C9 Np1 P2 35.61(15) . . ?
C9 Np1 P1 104.83(15) . . ?
C9 Np1 C3 158.4(2) . . ?
C9 Np1 C2 136.9(2) . . ?
C9 Np1 C4 136.0(2) . . ?
C9 Np1 C10 28.80(19) . . ?
C9 Np1 C12 52.7(2) . . ?
C3 Np1 P2 162.09(14) . . ?
C3 Np1 P1 54.24(15) . . ?
C11 Np1 P2 54.58(14) . . ?
C11 Np1 P1 77.96(13) . . ?
C11 Np1 C9 49.96(19) . . ?
C11 Np1 C3 121.1(2) . . ?
C11 Np1 C2 132.33(18) . . ?
C11 Np1 C4 92.6(2) . . ?
C11 Np1 C10 30.0(2) . . ?
C11 Np1 C12 28.89(19) . . ?
C2 Np1 P2 167.65(14) . . ?
C2 Np1 P1 54.37(13) . . ?
C2 Np1 C3 29.2(2) . . ?
C4 Np1 P2 142.50(18) . . ?
C4 Np1 P1 35.91(14) . . ?
C4 Np1 C3 28.5(2) . . ?
C4 Np1 C2 49.3(2) . . ?
C4 Np1 C12 107.3(2) . . ?
C1 Np1 P2 146.84(15) . . ?
C1 Np1 P1 36.00(18) . . ?
C1 Np1 C9 111.2(2) . . ?
C1 Np1 C3 49.4(2) . . ?
C1 Np1 C11 108.7(2) . . ?
C1 Np1 C2 28.7(2) . . ?
C1 Np1 C4 53.3(2) . . ?
C1 Np1 C10 96.2(2) . . ?
C1 Np1 C12 137.4(2) . . ?
C10 Np1 P2 54.37(14) . . ?
C10 Np1 P1 78.56(14) . . ?
C10 Np1 C3 132.5(2) . . ?
C10 Np1 C2 124.88(19) . . ?
C10 Np1 C4 107.2(2) . . ?
C10 Np1 C12 49.5(2) . . ?
C12 Np1 P2 35.22(14) . . ?
C12 Np1 P1 104.27(14) . . ?
C12 Np1 C3 131.7(2) . . ?
C12 Np1 C2 155.97(19) . . ?
Cl1 K1 Np1 116.45(5) . 3_666 ?
Cl1 K1 Np1 40.59(3) 3_666 3_666 ?
Cl1 K1 Cl1 81.41(6) . 3_666 ?
Cl1 K1 Cl2 111.29(6) . 1_545 ?
Cl1 K1 Cl2 112.63(6) . 3_666 ?
Cl1 K1 Cl2 71.48(5) 3_666 3_666 ?
Cl1 K1 P2 71.42(5) 3_666 3_666 ?
Cl1 K1 P2 150.75(6) . 3_666 ?
Cl2 K1 Np1 40.59(3) 3_666 3_666 ?
Cl2 K1 Np1 108.28(5) 1_545 3_666 ?
Cl2 K1 Cl1 144.75(6) 1_545 3_666 ?
Cl2 K1 Cl2 73.29(5) 1_545 3_666 ?
Cl2 K1 P2 69.13(5) 3_666 3_666 ?
Cl2 K1 P2 97.33(6) 1_545 3_666 ?
P2 K1 Np1 44.78(3) 3_666 3_666 ?
O1 K1 Np1 111.13(11) . 3_666 ?
O1 K1 Cl1 97.85(11) . 3_666 ?
O1 K1 Cl1 97.28(11) . . ?
O1 K1 Cl2 112.17(11) . 1_545 ?
O1 K1 Cl2 145.59(12) . 3_666 ?
O1 K1 P2 76.47(11) . 3_666 ?
Np1 Cl1 K1 149.55(8) . . ?
Np1 Cl1 K1 88.70(5) . 3_666 ?
K1 Cl1 K1 98.59(6) . 3_666 ?
Np1 Cl2 K1 146.95(7) . 1_565 ?
Np1 Cl2 K1 85.41(5) . 3_666 ?
K1 Cl2 K1 106.70(5) 1_565 3_666 ?
Np1 P2 K1 79.92(5) . 3_666 ?
C9 P2 Np1 67.6(2) . . ?
C9 P2 K1 120.9(3) . 3_666 ?
C12 P2 Np1 68.3(2) . . ?
C12 P2 K1 121.9(2) . 3_666 ?
C12 P2 C9 90.4(3) . . ?
C4 P1 Np1 68.6(2) . . ?
C1 P1 Np1 67.5(2) . . ?
C1 P1 C4 90.3(4) . . ?
C19 O1 K1 119.3(4) . . ?
C18 O1 K1 128.8(4) . . ?
C18 O1 C19 110.8(6) . . ?
P2 C9 Np1 76.8(2) . . ?
C10 C9 Np1 75.7(4) . . ?
C10 C9 P2 112.4(5) . . ?
C10 C9 C13 123.7(6) . . ?
C13 C9 Np1 119.0(5) . . ?
C13 C9 P2 123.8(5) . . ?
C2 C3 Np1 74.7(4) . . ?
C2 C3 C7 124.1(7) . . ?
C4 C3 Np1 74.3(4) . . ?
C4 C3 C2 112.7(6) . . ?
C4 C3 C7 123.1(6) . . ?
C7 C3 Np1 121.1(4) . . ?
C10 C11 Np1 76.1(4) . . ?
C10 C11 C15 122.4(6) . . ?
C12 C11 Np1 77.3(4) . . ?
C12 C11 C10 112.0(6) . . ?
C12 C11 C15 124.2(6) . . ?
C15 C11 Np1 125.2(5) . . ?
C3 C2 Np1 76.0(4) . . ?
C3 C2 C6 123.4(7) . . ?
C1 C2 Np1 73.4(4) . . ?
C1 C2 C3 112.6(6) . . ?
C1 C2 C6 123.9(7) . . ?
C6 C2 Np1 121.3(4) . . ?
P1 C4 Np1 75.5(2) . . ?
C3 C4 Np1 77.2(4) . . ?
C3 C4 P1 111.9(5) . . ?
C3 C4 C8 124.4(7) . . ?
C8 C4 Np1 117.3(5) . . ?
C8 C4 P1 123.6(6) . . ?
P1 C1 Np1 76.5(3) . . ?
C2 C1 Np1 77.9(4) . . ?
C2 C1 P1 112.2(5) . . ?
C2 C1 C5 124.4(8) . . ?
C5 C1 Np1 113.4(5) . . ?
C5 C1 P1 123.3(6) . . ?
C9 C10 Np1 75.5(4) . . ?
C9 C10 C11 112.2(6) . . ?
C9 C10 C14 123.2(6) . . ?
C11 C10 Np1 73.9(4) . . ?
C11 C10 C14 124.4(6) . . ?
C14 C10 Np1 121.7(5) . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P2 C12 Np1 76.5(2) . . ?
C11 C12 Np1 73.8(4) . . ?
C11 C12 P2 113.0(5) . . ?
C11 C12 C16 123.2(6) . . ?
C16 C12 Np1 118.7(5) . . ?
C16 C12 P2 123.8(5) . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O1 C19 H19A 109.7 . . ?
O1 C19 H19B 109.7 . . ?
O1 C19 C20 109.7(7) . . ?
H19A C19 H19B 108.2 . . ?
C20 C19 H19A 109.7 . . ?
C20 C19 H19B 109.7 . . ?
O1 C18 C17 110.2(7) . . ?
O1 C18 H18A 109.6 . . ?
O1 C18 H18B 109.6 . . ?
C17 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

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
Np1 P2 C9 C10 -68.2(5) . . . . ?
Np1 P2 C9 C13 116.3(7) . . . . ?
Np1 P2 C12 C11 65.6(5) . . . . ?
Np1 P2 C12 C16 -115.7(6) . . . . ?
Np1 P1 C4 C3 69.4(5) . . . . ?
Np1 P1 C4 C8 -113.4(7) . . . . ?
Np1 P1 C1 C2 -70.7(4) . . . . ?
Np1 P1 C1 C5 109.4(6) . . . . ?
Np1 C9 C10 C11 -65.5(6) . . . . ?
Np1 C9 C10 C14 118.6(7) . . . . ?
Np1 C3 C2 C1 65.0(5) . . . . ?
Np1 C3 C2 C6 -118.5(6) . . . . ?
Np1 C3 C4 P1 -68.3(4) . . . . ?
Np1 C3 C4 C8 114.5(7) . . . . ?
Np1 C11 C10 C9 66.5(6) . . . . ?
Np1 C11 C10 C14 -117.7(7) . . . . ?
Np1 C11 C12 P2 -67.2(4) . . . . ?
Np1 C11 C12 C16 114.0(7) . . . . ?
Np1 C2 C1 P1 69.8(4) . . . . ?
Np1 C2 C1 C5 -110.2(7) . . . . ?
K1 P2 C9 Np1 -62.1(2) 3_666 . . . ?
K1 P2 C9 C10 -130.4(5) 3_666 . . . ?
K1 P2 C9 C13 54.2(8) 3_666 . . . ?
K1 P2 C12 Np1 61.9(2) 3_666 . . . ?
K1 P2 C12 C11 127.5(5) 3_666 . . . ?
K1 P2 C12 C16 -53.7(7) 3_666 . . . ?
K1 O1 C19 C20 -13.4(8) . . . . ?
K1 O1 C18 C17 15.5(9) . . . . ?
P2 C9 C10 Np1 68.9(4) . . . . ?
P2 C9 C10 C11 3.5(8) . . . . ?
P2 C9 C10 C14 -172.4(6) . . . . ?
C9 P2 C12 Np1 -65.6(3) . . . . ?
C9 P2 C12 C11 0.0(6) . . . . ?
C9 P2 C12 C16 178.7(7) . . . . ?
C3 C2 C1 Np1 -66.6(5) . . . . ?
C3 C2 C1 P1 3.2(7) . . . . ?
C3 C2 C1 C5 -176.8(7) . . . . ?
C2 C3 C4 Np1 65.5(5) . . . . ?
C2 C3 C4 P1 -2.8(8) . . . . ?
C2 C3 C4 C8 -180.0(6) . . . . ?
C4 P1 C1 Np1 66.6(2) . . . . ?
C4 P1 C1 C2 -4.1(5) . . . . ?
C4 P1 C1 C5 176.0(6) . . . . ?
C4 C3 C2 Np1 -65.2(5) . . . . ?
C4 C3 C2 C1 -0.3(8) . . . . ?
C4 C3 C2 C6 176.2(6) . . . . ?
C1 P1 C4 Np1 -65.6(3) . . . . ?
C1 P1 C4 C3 3.9(5) . . . . ?
C1 P1 C4 C8 -178.9(6) . . . . ?
C10 C11 C12 Np1 69.2(6) . . . . ?
C10 C11 C12 P2 1.9(8) . . . . ?
C10 C11 C12 C16 -176.8(7) . . . . ?
C12 P2 C9 Np1 66.2(2) . . . . ?
C12 P2 C9 C10 -2.0(6) . . . . ?
C12 P2 C9 C13 -177.5(7) . . . . ?
C12 C11 C10 Np1 -69.9(6) . . . . ?
C12 C11 C10 C9 -3.5(10) . . . . ?
C12 C11 C10 C14 172.4(7) . . . . ?
C7 C3 C2 Np1 117.6(6) . . . . ?
C7 C3 C2 C1 -177.5(6) . . . . ?
C7 C3 C2 C6 -1.0(10) . . . . ?
C7 C3 C4 Np1 -117.2(6) . . . . ?
C7 C3 C4 P1 174.4(5) . . . . ?
C7 C3 C4 C8 -2.8(11) . . . . ?
C15 C11 C10 Np1 123.1(7) . . . . ?
C15 C11 C10 C9 -170.4(7) . . . . ?
C15 C11 C10 C14 5.4(12) . . . . ?
C15 C11 C12 Np1 -124.1(7) . . . . ?
C15 C11 C12 P2 168.6(6) . . . . ?
C15 C11 C12 C16 -10.1(12) . . . . ?
C6 C2 C1 Np1 117.0(6) . . . . ?
C6 C2 C1 P1 -173.2(5) . . . . ?
C6 C2 C1 C5 6.8(10) . . . . ?
C19 O1 C18 C17 -176.8(6) . . . . ?
C18 O1 C19 C20 177.5(7) . . . . ?
C13 C9 C10 Np1 -115.6(8) . . . . ?
C13 C9 C10 C11 178.9(7) . . . . ?
C13 C9 C10 C14 3.0(12) . . . . ?


_olex2_exptl_crystal_mounting_method 
'From a glass microfibre into a quartz capillary, then sealed at both ends using capillary wax. The outside was then coated with Hard As Nails(TM) clear polish to provide shatter resistance.'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.56991
2 0.43009

_twin_special_details            
;
Component 2 rotated by 178.5159° 
around [-0.03 1.00 0.03] (reciprocal) or [-0.01 1.00 0.00] (direct)
;
_vrf_PLAT029_dq0876              
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.884 Why?  
RESPONSE: The nature of the material meant that containement in a capillary 
was required for the data collecion. This resulted in a large amount of icing
from the low temperature cryostream used. Poor reflection profile rejection was
used in order to keep all good reflections from the data collection and reject 
those overlapped with contributions from ice.
;
_vrf_PLAT910_dq0876              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         28 Note  
RESPONSE: These reflections are masked by the beamstop region on the detector.
It was not possible to collect further data due to the nature of the sample.
;
_vrf_PLAT911_dq0876              
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L= 0.600 441 Report
RESPONSE: The nature of the material meant that containement in a capillary 
with an additional secondary containement of a coating of Hard As Nails ^TM^ 
was required for the data collecion. This resulted in a large amount of icing
from the low temperature cryostream used. Poor reflection profile rejection was
used in order to keep all good reflections from the data collection and reject 
those overlapped with contributions from ice.
;
####################################################################### 
# 
# 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_ccapg2
_database_code_depnum_ccdc_archive 'CCDC 2193338'
loop_
_audit_author_name
_audit_author_address
'George Whitehead'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2022-07-28 deposited with the CCDC.	2022-10-28 downloaded from the CCDC.
;

_manchester_internal_validation_user GFSW

_refine_special_details          'Refined as a 2-component twin.'

_audit_creation_date             2022-07-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
conrad.goodwin@manchester.ac.uk
george.whitehead@manchester.ac.uk
bscott@lanl.gov
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H28 K O2 P'
_chemical_formula_sum            'C16 H28 K O2 P'
_chemical_formula_weight         322.45
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.1277(6)
_cell_length_b                   10.5943(5)
_cell_length_c                   18.8451(10)
_cell_angle_alpha                90
_cell_angle_beta                 101.128(6)
_cell_angle_gamma                90
_cell_volume                     1788.09(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4986
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      78.7720
_cell_measurement_theta_min      4.6930
_shelx_estimated_absorpt_T_max   0.681
_shelx_estimated_absorpt_T_min   0.474
_exptl_absorpt_coefficient_mu    3.433
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.54a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_preparation       'By MC.'
_exptl_crystal_recrystallization_method 'From THF.'
_exptl_crystal_size_max          0.256
_exptl_crystal_size_mid          0.254
_exptl_crystal_size_min          0.121
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6337
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.362
_diffrn_reflns_theta_min         4.783
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -75.00  -1.00   1.00   15.00    --  -47.01 109.00-125.00   74
  2  ω     35.00  86.00   1.00   15.00    --   47.01-109.00 137.00   51
  3  ω   -147.00 -86.00   1.00   30.00    --  -91.75-109.00 137.00   61
  4  ω    -55.00 -30.00   1.00   30.00    --  -91.75 109.00-125.00   25
  5  ω     72.00 107.00   1.00   30.00    --  113.25-109.00 137.00   35
  6  ω    104.00 169.00   1.00   30.00    --  113.25 109.00-125.00   65
  7  ω    -26.00  29.00   1.00   15.00    --  -47.01  19.00 150.00   55
  8  ω   -119.00 -73.00   1.00   15.00    --  -47.01-125.00 -60.00   46
  9  ω    -26.00  29.00   1.00   15.00    --  -47.01  19.00  30.00   55
 10  ω     42.00  71.00   1.00   30.00    --  113.25 -61.00 -30.00   29
 11  ω    101.00 170.00   1.00   30.00    --  113.25  15.00 -30.00   69
 12  ω     42.00 106.00   1.00   30.00    --  113.25 -94.00-120.00   64
 13  ω     43.00 105.00   1.00   30.00    --  113.25 -94.00 150.00   62
 14  ω     99.00 175.00   1.00   30.00    --  113.25  61.00 150.00   76
 15  ω     99.00 172.00   1.00   30.00    --  113.25  61.00 120.00   73
 16  ω     97.00 125.00   1.00   30.00    --  113.25  61.00 -90.00   28
 17  ω    134.00 173.00   1.00   30.00    --  113.25  61.00 -90.00   39
 18  ω     43.00 106.00   1.00   30.00    --  113.25 -77.00 -60.00   63
 19  ω     44.00  71.00   1.00   30.00    --  113.25 -61.00 -60.00   27
 20  ω     46.00 106.00   1.00   30.00    --  113.25 -94.00-180.00   60
 21  ω     42.00  71.00   1.00   30.00    --  113.25 -61.00 -90.00   29
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5513
_reflns_number_total             6337
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         6337
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0582
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0785P)²+2.0148P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1574
_refine_ls_wR_factor_ref         0.1648

_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.50368
 0.49632
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B),
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B)
2.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
K1 K 0.69094(7) 0.73364(6) 0.68869(4) 0.02816(19) Uani 1 1 d . . . . .
P1 P 0.60786(10) 0.42841(8) 0.69486(5) 0.0332(2) Uani 1 1 d . . . . .
O1 O 0.3959(3) 0.7519(3) 0.63306(15) 0.0438(6) Uani 1 1 d . . . . .
O2 O 0.7018(3) 0.7398(2) 0.54522(14) 0.0398(6) Uani 1 1 d . . . . .
C1 C 0.6332(4) 0.4978(3) 0.78169(19) 0.0320(7) Uani 1 1 d . . . . .
C2 C 0.7814(4) 0.5303(3) 0.80770(17) 0.0297(7) Uani 1 1 d . . . . .
C3 C 0.8764(4) 0.5028(3) 0.75795(19) 0.0306(7) Uani 1 1 d . . . . .
C4 C 0.8014(4) 0.4463(3) 0.69479(19) 0.0323(7) Uani 1 1 d . . . . .
C5 C 0.5067(4) 0.5221(4) 0.8211(2) 0.0406(8) Uani 1 1 d . . . . .
H5A H 0.486871 0.612974 0.821594 0.061 Uiso 1 1 calc R U . . .
H5B H 0.534316 0.491083 0.870834 0.061 Uiso 1 1 calc R U . . .
H5C H 0.416870 0.478065 0.796274 0.061 Uiso 1 1 calc R U . . .
C6 C 0.8395(4) 0.5880(3) 0.88080(19) 0.0366(8) Uani 1 1 d . . . . .
H6A H 0.894808 0.665397 0.874878 0.055 Uiso 1 1 calc R U . . .
H6B H 0.906005 0.527994 0.910801 0.055 Uiso 1 1 calc R U . . .
H6C H 0.755490 0.608300 0.904249 0.055 Uiso 1 1 calc R U . . .
C7 C 1.0403(4) 0.5325(4) 0.7731(2) 0.0406(8) Uani 1 1 d . . . . .
H7A H 1.087227 0.493949 0.735809 0.061 Uiso 1 1 calc R U . . .
H7B H 1.086380 0.498616 0.820609 0.061 Uiso 1 1 calc R U . . .
H7C H 1.054436 0.624142 0.772889 0.061 Uiso 1 1 calc R U . . .
C8 C 0.8738(5) 0.4026(4) 0.6335(2) 0.0429(9) Uani 1 1 d . . . . .
H8A H 0.798838 0.361788 0.596355 0.064 Uiso 1 1 calc R U . . .
H8B H 0.953480 0.342323 0.651927 0.064 Uiso 1 1 calc R U . . .
H8C H 0.916056 0.475435 0.612439 0.064 Uiso 1 1 calc R U . . .
C9 C 0.3396(5) 0.7844(5) 0.5594(2) 0.0498(10) Uani 1 1 d . . . . .
H9A H 0.347543 0.711848 0.527207 0.060 Uiso 1 1 calc R U . . .
H9B H 0.395680 0.856497 0.544443 0.060 Uiso 1 1 calc R U . . .
C10 C 0.1791(5) 0.8192(5) 0.5562(2) 0.0548(11) Uani 1 1 d . . . . .
H10A H 0.119160 0.808109 0.506962 0.066 Uiso 1 1 calc R U . . .
H10B H 0.169185 0.907327 0.572208 0.066 Uiso 1 1 calc R U . . .
C11 C 0.1338(5) 0.7246(4) 0.6095(3) 0.0506(10) Uani 1 1 d . . . . .
H11A H 0.050570 0.757535 0.630858 0.061 Uiso 1 1 calc R U . . .
H11B H 0.104018 0.642779 0.585634 0.061 Uiso 1 1 calc R U . . .
C12 C 0.2754(4) 0.7116(4) 0.6662(2) 0.0452(9) Uani 1 1 d . . . . .
H12A H 0.269722 0.764756 0.708733 0.054 Uiso 1 1 calc R U . . .
H12B H 0.290015 0.622684 0.682208 0.054 Uiso 1 1 calc R U . . .
C13 C 0.7488(4) 0.8279(3) 0.4964(2) 0.0383(8) Uani 1 1 d . . . . .
H13A H 0.840442 0.872400 0.520303 0.046 Uiso 1 1 calc R U . . .
H13B H 0.669671 0.891169 0.480111 0.046 Uiso 1 1 calc R U . . .
C14 C 0.7790(5) 0.7504(4) 0.4321(2) 0.0490(10) Uani 1 1 d . . . . .
H14A H 0.706050 0.771282 0.387617 0.059 Uiso 1 1 calc R U . . .
H14B H 0.881045 0.766483 0.423540 0.059 Uiso 1 1 calc R U . . .
C15 C 0.7624(5) 0.6157(4) 0.4538(2) 0.0472(10) Uani 1 1 d . . . . .
H15A H 0.859075 0.579794 0.478340 0.057 Uiso 1 1 calc R U . . .
H15B H 0.720578 0.562625 0.411424 0.057 Uiso 1 1 calc R U . . .
C16 C 0.6552(5) 0.6273(4) 0.5047(2) 0.0436(9) Uani 1 1 d . . . . .
H16A H 0.551286 0.635492 0.477689 0.052 Uiso 1 1 calc R U . . .
H16B H 0.661897 0.552934 0.536948 0.052 Uiso 1 1 calc R U . . .


_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
K1 P1 3.3001(11) 2_656 ?
K1 P1 3.3285(10) . ?
K1 O1 2.702(3) . ?
K1 O2 2.725(3) . ?
K1 C1 3.221(3) 2_656 ?
K1 C1 3.155(3) . ?
K1 C2 3.104(3) . ?
K1 C2 3.153(3) 2_656 ?
K1 C3 3.114(3) . ?
K1 C3 3.124(3) 2_656 ?
K1 C4 3.202(3) . ?
K1 C4 3.137(3) 2_656 ?
P1 C1 1.768(4) . ?
P1 C4 1.777(4) . ?
O1 C9 1.427(5) . ?
O1 C12 1.431(5) . ?
O2 C13 1.433(4) . ?
O2 C16 1.435(4) . ?
C1 C2 1.391(5) . ?
C1 C5 1.510(5) . ?
C2 C3 1.424(5) . ?
C2 C6 1.507(5) . ?
C3 C4 1.389(5) . ?
C3 C7 1.502(5) . ?
C4 C8 1.510(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.500(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.530(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.516(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.532(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.501(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.502(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?

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
P1 K1 P1 133.28(2) 2_656 . ?
O1 K1 P1 126.75(7) . 2_656 ?
O1 K1 P1 82.33(6) . . ?
O1 K1 O2 80.66(9) . . ?
O1 K1 C1 115.54(9) . 2_656 ?
O1 K1 C1 90.65(9) . . ?
O1 K1 C2 90.37(9) . 2_656 ?
O1 K1 C2 115.88(9) . . ?
O1 K1 C3 129.75(9) . . ?
O1 K1 C3 79.40(9) . 2_656 ?
O1 K1 C4 96.09(9) . 2_656 ?
O1 K1 C4 111.43(9) . . ?
O2 K1 P1 96.31(6) . . ?
O2 K1 P1 121.51(6) . 2_656 ?
O2 K1 C1 127.73(9) . . ?
O2 K1 C1 92.23(8) . 2_656 ?
O2 K1 C2 132.66(8) . . ?
O2 K1 C2 88.83(8) . 2_656 ?
O2 K1 C3 108.27(9) . . ?
O2 K1 C3 110.16(9) . 2_656 ?
O2 K1 C4 132.61(8) . 2_656 ?
O2 K1 C4 89.24(8) . . ?
C1 K1 P1 31.50(7) . . ?
C1 K1 P1 161.31(7) 2_656 . ?
C1 K1 P1 104.90(7) . 2_656 ?
C1 K1 P1 31.43(7) 2_656 2_656 ?
C1 K1 C1 136.32(3) . 2_656 ?
C1 K1 C4 46.54(9) . . ?
C2 K1 P1 170.24(7) 2_656 . ?
C2 K1 P1 85.25(6) . 2_656 ?
C2 K1 P1 48.04(6) . . ?
C2 K1 P1 47.96(6) 2_656 2_656 ?
C2 K1 C1 115.05(9) . 2_656 ?
C2 K1 C1 143.03(9) 2_656 . ?
C2 K1 C1 25.18(9) 2_656 2_656 ?
C2 K1 C1 25.67(9) . . ?
C2 K1 C2 131.85(5) . 2_656 ?
C2 K1 C3 116.25(9) . 2_656 ?
C2 K1 C3 26.48(9) . . ?
C2 K1 C4 157.48(9) 2_656 . ?
C2 K1 C4 43.64(9) . . ?
C2 K1 C4 91.48(9) . 2_656 ?
C3 K1 P1 48.24(6) 2_656 2_656 ?
C3 K1 P1 91.41(7) . 2_656 ?
C3 K1 P1 48.05(6) . . ?
C3 K1 P1 144.61(7) 2_656 . ?
C3 K1 C1 113.40(9) . 2_656 ?
C3 K1 C1 44.00(9) . . ?
C3 K1 C1 118.68(9) 2_656 . ?
C3 K1 C1 43.42(8) 2_656 2_656 ?
C3 K1 C2 137.66(9) . 2_656 ?
C3 K1 C2 26.23(8) 2_656 2_656 ?
C3 K1 C3 134.97(3) . 2_656 ?
C3 K1 C4 25.63(9) 2_656 2_656 ?
C3 K1 C4 159.47(9) 2_656 . ?
C3 K1 C4 25.36(9) . . ?
C3 K1 C4 109.49(9) . 2_656 ?
C4 K1 P1 130.37(7) 2_656 . ?
C4 K1 P1 31.91(7) 2_656 2_656 ?
C4 K1 P1 31.50(6) . . ?
C4 K1 P1 116.09(7) . 2_656 ?
C4 K1 C1 46.51(9) 2_656 2_656 ?
C4 K1 C1 99.42(9) 2_656 . ?
C4 K1 C1 132.60(9) . 2_656 ?
C4 K1 C2 43.79(9) 2_656 2_656 ?
C4 K1 C4 133.89(4) 2_656 . ?
K1 P1 K1 121.96(3) 2_646 . ?
C1 P1 K1 68.82(10) . . ?
C1 P1 K1 71.81(11) . 2_646 ?
C1 P1 C4 90.24(16) . . ?
C4 P1 K1 68.99(11) . 2_646 ?
C4 P1 K1 70.31(11) . . ?
C9 O1 K1 122.7(2) . . ?
C9 O1 C12 109.5(3) . . ?
C12 O1 K1 127.0(2) . . ?
C13 O2 K1 136.5(2) . . ?
C13 O2 C16 107.1(3) . . ?
C16 O2 K1 116.4(2) . . ?
K1 C1 K1 130.79(11) . 2_646 ?
P1 C1 K1 76.76(11) . 2_646 ?
P1 C1 K1 79.68(12) . . ?
C2 C1 K1 74.68(18) . 2_646 ?
C2 C1 K1 75.15(18) . . ?
C2 C1 P1 111.9(3) . . ?
C2 C1 C5 124.7(3) . . ?
C5 C1 K1 117.8(2) . 2_646 ?
C5 C1 K1 111.3(2) . . ?
C5 C1 P1 123.4(3) . . ?
K1 C2 K1 135.75(11) . 2_646 ?
C1 C2 K1 79.19(19) . . ?
C1 C2 K1 80.13(18) . 2_646 ?
C1 C2 C3 113.1(3) . . ?
C1 C2 C6 124.7(3) . . ?
C3 C2 K1 75.75(17) . 2_646 ?
C3 C2 K1 77.14(18) . . ?
C3 C2 C6 122.2(3) . . ?
C6 C2 K1 111.9(2) . 2_646 ?
C6 C2 K1 112.1(2) . . ?
K1 C3 K1 136.63(11) . 2_646 ?
C2 C3 K1 78.02(18) . 2_646 ?
C2 C3 K1 76.38(18) . . ?
C2 C3 C7 122.8(3) . . ?
C4 C3 K1 77.73(18) . 2_646 ?
C4 C3 K1 80.85(19) . . ?
C4 C3 C2 113.0(3) . . ?
C4 C3 C7 124.2(3) . . ?
C7 C3 K1 110.9(2) . . ?
C7 C3 K1 112.4(2) . 2_646 ?
K1 C4 K1 132.24(11) 2_646 . ?
P1 C4 K1 79.10(12) . 2_646 ?
P1 C4 K1 78.19(11) . . ?
C3 C4 K1 76.64(19) . 2_646 ?
C3 C4 K1 73.79(18) . . ?
C3 C4 P1 111.8(2) . . ?
C3 C4 C8 124.8(3) . . ?
C8 C4 K1 111.2(2) . 2_646 ?
C8 C4 K1 116.4(2) . . ?
C8 C4 P1 123.4(3) . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O1 C9 H9A 110.7 . . ?
O1 C9 H9B 110.7 . . ?
O1 C9 C10 105.2(3) . . ?
H9A C9 H9B 108.8 . . ?
C10 C9 H9A 110.7 . . ?
C10 C9 H9B 110.7 . . ?
C9 C10 H10A 111.5 . . ?
C9 C10 H10B 111.5 . . ?
C9 C10 C11 101.4(4) . . ?
H10A C10 H10B 109.3 . . ?
C11 C10 H10A 111.5 . . ?
C11 C10 H10B 111.5 . . ?
C10 C11 H11A 111.2 . . ?
C10 C11 H11B 111.2 . . ?
H11A C11 H11B 109.1 . . ?
C12 C11 C10 102.7(3) . . ?
C12 C11 H11A 111.2 . . ?
C12 C11 H11B 111.2 . . ?
O1 C12 C11 106.7(3) . . ?
O1 C12 H12A 110.4 . . ?
O1 C12 H12B 110.4 . . ?
C11 C12 H12A 110.4 . . ?
C11 C12 H12B 110.4 . . ?
H12A C12 H12B 108.6 . . ?
O2 C13 H13A 110.5 . . ?
O2 C13 H13B 110.5 . . ?
O2 C13 C14 106.3(3) . . ?
H13A C13 H13B 108.7 . . ?
C14 C13 H13A 110.5 . . ?
C14 C13 H13B 110.5 . . ?
C13 C14 H14A 110.8 . . ?
C13 C14 H14B 110.8 . . ?
H14A C14 H14B 108.9 . . ?
C15 C14 C13 104.6(3) . . ?
C15 C14 H14A 110.8 . . ?
C15 C14 H14B 110.8 . . ?
C14 C15 H15A 111.4 . . ?
C14 C15 H15B 111.4 . . ?
C14 C15 C16 102.0(3) . . ?
H15A C15 H15B 109.2 . . ?
C16 C15 H15A 111.4 . . ?
C16 C15 H15B 111.4 . . ?
O2 C16 C15 104.2(3) . . ?
O2 C16 H16A 110.9 . . ?
O2 C16 H16B 110.9 . . ?
C15 C16 H16A 110.9 . . ?
C15 C16 H16B 110.9 . . ?
H16A C16 H16B 108.9 . . ?

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
K1 P1 C1 K1 -136.47(7) . . . 2_646 ?
K1 P1 C1 K1 136.47(7) 2_646 . . . ?
K1 P1 C1 C2 -69.3(2) . . . . ?
K1 P1 C1 C2 67.2(2) 2_646 . . . ?
K1 P1 C1 C5 -114.7(3) 2_646 . . . ?
K1 P1 C1 C5 108.8(3) . . . . ?
K1 P1 C4 K1 137.70(8) . . . 2_646 ?
K1 P1 C4 K1 -137.70(8) 2_646 . . . ?
K1 P1 C4 C3 67.0(2) . . . . ?
K1 P1 C4 C3 -70.7(2) 2_646 . . . ?
K1 P1 C4 C8 -114.0(3) . . . . ?
K1 P1 C4 C8 108.3(3) 2_646 . . . ?
K1 O1 C9 C10 -164.7(3) . . . . ?
K1 O1 C12 C11 -171.9(2) . . . . ?
K1 O2 C13 C14 158.5(3) . . . . ?
K1 O2 C16 C15 -141.1(2) . . . . ?
K1 C1 C2 K1 140.67(8) 2_646 . . . ?
K1 C1 C2 K1 -140.67(8) . . . 2_646 ?
K1 C1 C2 C3 69.8(2) 2_646 . . . ?
K1 C1 C2 C3 -70.9(2) . . . . ?
K1 C1 C2 C6 -109.8(3) 2_646 . . . ?
K1 C1 C2 C6 109.5(3) . . . . ?
K1 C2 C3 K1 144.69(9) 2_646 . . . ?
K1 C2 C3 K1 -144.69(9) . . . 2_646 ?
K1 C2 C3 C4 71.0(2) 2_646 . . . ?
K1 C2 C3 C4 -73.7(2) . . . . ?
K1 C2 C3 C7 -109.0(3) 2_646 . . . ?
K1 C2 C3 C7 106.3(3) . . . . ?
K1 C3 C4 K1 -142.06(9) . . . 2_646 ?
K1 C3 C4 K1 142.06(9) 2_646 . . . ?
K1 C3 C4 P1 72.28(18) 2_646 . . . ?
K1 C3 C4 P1 -69.77(18) . . . . ?
K1 C3 C4 C8 111.3(3) . . . . ?
K1 C3 C4 C8 -106.7(3) 2_646 . . . ?
P1 C1 C2 K1 -68.52(17) . . . 2_646 ?
P1 C1 C2 K1 72.15(17) . . . . ?
P1 C1 C2 C3 1.3(3) . . . . ?
P1 C1 C2 C6 -178.3(3) . . . . ?
O1 C9 C10 C11 -37.0(5) . . . . ?
O2 C13 C14 C15 -6.3(4) . . . . ?
C1 P1 C4 K1 -67.34(11) . . . . ?
C1 P1 C4 K1 70.36(11) . . . 2_646 ?
C1 P1 C4 C3 -0.3(3) . . . . ?
C1 P1 C4 C8 178.7(3) . . . . ?
C1 C2 C3 K1 -72.5(2) . . . 2_646 ?
C1 C2 C3 K1 72.2(2) . . . . ?
C1 C2 C3 C4 -1.6(4) . . . . ?
C1 C2 C3 C7 178.4(3) . . . . ?
C2 C3 C4 K1 -71.2(2) . . . 2_646 ?
C2 C3 C4 K1 70.9(2) . . . . ?
C2 C3 C4 P1 1.1(4) . . . . ?
C2 C3 C4 C8 -177.9(3) . . . . ?
C4 P1 C1 K1 68.72(11) . . . . ?
C4 P1 C1 K1 -67.74(11) . . . 2_646 ?
C4 P1 C1 C2 -0.5(2) . . . . ?
C4 P1 C1 C5 177.5(3) . . . . ?
C5 C1 C2 K1 -105.9(3) . . . . ?
C5 C1 C2 K1 113.5(3) . . . 2_646 ?
C5 C1 C2 C3 -176.7(3) . . . . ?
C5 C1 C2 C6 3.6(5) . . . . ?
C6 C2 C3 K1 -108.2(3) . . . . ?
C6 C2 C3 K1 107.1(3) . . . 2_646 ?
C6 C2 C3 C4 178.1(3) . . . . ?
C6 C2 C3 C7 -1.9(5) . . . . ?
C7 C3 C4 K1 -109.1(3) . . . . ?
C7 C3 C4 K1 108.8(3) . . . 2_646 ?
C7 C3 C4 P1 -178.9(3) . . . . ?
C7 C3 C4 C8 2.1(5) . . . . ?
C9 O1 C12 C11 -2.2(4) . . . . ?
C9 C10 C11 C12 34.6(5) . . . . ?
C10 C11 C12 O1 -20.9(4) . . . . ?
C12 O1 C9 C10 25.1(5) . . . . ?
C13 O2 C16 C15 36.9(4) . . . . ?
C13 C14 C15 C16 27.4(4) . . . . ?
C14 C15 C16 O2 -39.5(4) . . . . ?
C16 O2 C13 C14 -18.8(4) . . . . ?


_olex2_exptl_crystal_mounting_method 
'From fomblin on a microscope slide, on to a micromount.'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.50368
2 0.49632

_twin_special_details            
;
Component 2 rotated by 179.8391° 
around [0.71 0.00 -0.71] (reciprocal) or [0.99 -0.00 -0.15] (direct)
;
####################################################################### 
# 
# 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_dq0844
_database_code_depnum_ccdc_archive 'CCDC 2193339'
loop_
_audit_author_name
_audit_author_address
'George Whitehead'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2022-07-28 deposited with the CCDC.	2022-10-28 downloaded from the CCDC.
;

_manchester_internal_validation_user GFSW

_refine_special_details          
'Disordered THF was modelled as disordered over two positions. Disordered sites were refined to have simlar 1,2- and 1,3- bond distances. Strong similar neighbour atomic displacement parameter and rigid bond restraints were applied to the disordered species on account of the close overlap of disordered species.'

_audit_creation_date             2022-07-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
conrad.goodwin@manchester.ac.uk
george.whitehead@manchester.ac.uk
bscott@lanl.gov
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H32 I O P2 U'
_chemical_formula_sum            'C20 H32 I O P2 U'
_chemical_formula_weight         715.32
_chemical_melting_point          ?
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'
I I -0.4742 1.8119 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.6875(8)
_cell_length_b                   13.1727(11)
_cell_length_c                   15.8575(14)
_cell_angle_alpha                99.655(7)
_cell_angle_beta                 96.384(6)
_cell_angle_gamma                99.298(6)
_cell_volume                     2351.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7994
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      29.8820
_cell_measurement_theta_min      2.1220
_shelx_estimated_absorpt_T_max   0.489
_shelx_estimated_absorpt_T_min   0.315
_exptl_absorpt_coefficient_mu    8.359
_exptl_absorpt_correction_T_max  0.32605
_exptl_absorpt_correction_T_min  0.30182
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.54a (Rigaku Oxford Diffraction, 2022)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.021
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1340
_exptl_crystal_preparation       'By CAPG.'
_exptl_crystal_recrystallization_method 'From THF.'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_crystal_size_rad          0.400
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29950
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.163
_diffrn_ambient_temperature      100(1)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      2.24 185.24   0.50   10.00    --   28.00  73.78 -25.76  366
  2  ω      2.24 185.24   0.50   10.00    --   28.00  73.78  64.24  366
  3  ω      2.24 185.24   0.50   10.00    --   28.00  73.78 154.24  366
  4  ω      2.24 185.24   0.50   10.00    --   28.00  73.78-115.76  366
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7936
_reflns_number_total             9440
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.452
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         9440
_refine_ls_number_restraints     111
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0264
_refine_ls_restrained_S_all      0.958
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0126P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0540
_refine_ls_wR_factor_ref         0.0576

_olex2_refinement_description    
;
1. Restrained distances
 C39A-C37 \\sim C39B-C37 \\sim C38A-C40 \\sim C38B-C40
 with sigma of 0.02
 C39A-C40 \\sim C39B-C40 \\sim C38B-C39B \\sim C39A-C38A \\sim C38A-C37 \\sim
C38B-C37
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
C37 \\sim C40 \\sim C38A \\sim C39A: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C37 \\sim C40 \\sim C38A \\sim C39A \\sim C38B \\sim C39B: within 2A with sigma
of 0.02 and sigma for terminal atoms of 0.04 within 2A
3. Rigid body (RIGU) restrains
 C37, C40, C38A, C39A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C37, C40, C38A, C39A, C38B, C39B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Others
 Sof(H37C)=Sof(H37D)=Sof(H40C)=Sof(H40D)=Sof(C38B)=Sof(H38C)=Sof(H38D)=
 Sof(C39B)=Sof(H39C)=Sof(H39D)=1-FVAR(1)
 Sof(H37A)=Sof(H37B)=Sof(H40A)=Sof(H40B)=Sof(C38A)=Sof(H38A)=Sof(H38B)=
 Sof(C39A)=Sof(H39A)=Sof(H39B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C37(H37A,
 H37B), C37(H37C,H37D), C40(H40A,H40B), C40(H40C,H40D), C38A(H38A,H38B),
 C39A(H39A,H39B), C38B(H38C,H38D), C39B(H39C,H39D)
5.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C13(H13A,
 H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C),
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
U1 U 0.27195(2) 0.74964(2) 0.03332(2) 0.01311(5) Uani 1 1 d . . . . .
U2 U 0.72438(2) 0.76631(2) 0.52019(2) 0.01336(5) Uani 1 1 d . . . . .
I1 I 0.42974(3) 0.94545(3) 0.14521(2) 0.02120(8) Uani 1 1 d . . . . .
I2 I 0.80483(3) 1.00624(3) 0.57865(2) 0.02334(9) Uani 1 1 d . . . . .
P1 P 0.37920(12) 0.64393(11) -0.10719(9) 0.0185(3) Uani 1 1 d . . . . .
P2 P 0.01875(12) 0.69608(11) -0.03843(9) 0.0196(3) Uani 1 1 d . . . . .
P3 P 0.54774(12) 0.65012(11) 0.37563(9) 0.0204(3) Uani 1 1 d . . . . .
P4 P 0.79548(13) 0.57469(11) 0.56710(9) 0.0223(3) Uani 1 1 d . . . . .
O1 O 0.2020(3) 0.6853(3) 0.1608(2) 0.0166(8) Uani 1 1 d . . . . .
O2 O 0.5435(3) 0.7616(3) 0.5880(2) 0.0203(8) Uani 1 1 d . . . . .
C1 C 0.3138(4) 0.5566(4) -0.0451(3) 0.0155(11) Uani 1 1 d . . . . .
C2 C 0.3757(4) 0.5712(4) 0.0379(3) 0.0168(11) Uani 1 1 d . . . . .
C3 C 0.4753(4) 0.6562(4) 0.0539(3) 0.0181(11) Uani 1 1 d . . . . .
C4 C 0.4879(4) 0.7039(4) -0.0183(3) 0.0157(11) Uani 1 1 d . . . . .
C5 C 0.2086(4) 0.4707(4) -0.0795(4) 0.0261(13) Uani 1 1 d . . . . .
H5A H 0.147749 0.477762 -0.042269 0.039 Uiso 1 1 calc R U . . .
H5B H 0.231798 0.402352 -0.080273 0.039 Uiso 1 1 calc R U . . .
H5C H 0.178115 0.476300 -0.138365 0.039 Uiso 1 1 calc R U . . .
C6 C 0.3500(5) 0.5021(4) 0.1031(3) 0.0261(13) Uani 1 1 d . . . . .
H6A H 0.358348 0.545759 0.160708 0.039 Uiso 1 1 calc R U . . .
H6B H 0.405197 0.453477 0.103297 0.039 Uiso 1 1 calc R U . . .
H6C H 0.269818 0.462347 0.087578 0.039 Uiso 1 1 calc R U . . .
C7 C 0.5590(5) 0.6847(4) 0.1381(3) 0.0260(13) Uani 1 1 d . . . . .
H7A H 0.623389 0.740581 0.133959 0.039 Uiso 1 1 calc R U . . .
H7B H 0.590679 0.622982 0.149319 0.039 Uiso 1 1 calc R U . . .
H7C H 0.517036 0.708981 0.185558 0.039 Uiso 1 1 calc R U . . .
C8 C 0.5878(4) 0.7894(4) -0.0232(4) 0.0251(13) Uani 1 1 d . . . . .
H8A H 0.566544 0.824369 -0.070968 0.038 Uiso 1 1 calc R U . . .
H8B H 0.657481 0.758950 -0.033067 0.038 Uiso 1 1 calc R U . . .
H8C H 0.604534 0.840421 0.031192 0.038 Uiso 1 1 calc R U . . .
C9 C 0.0554(4) 0.8202(4) 0.0324(3) 0.0180(12) Uani 1 1 d . . . . .
C10 C 0.1261(4) 0.8941(4) -0.0022(3) 0.0170(11) Uani 1 1 d . . . . .
C11 C 0.1568(4) 0.8513(4) -0.0846(3) 0.0160(11) Uani 1 1 d . . . . .
C12 C 0.1056(4) 0.7446(4) -0.1128(3) 0.0165(11) Uani 1 1 d . . . . .
C13 C 0.0087(5) 0.8461(5) 0.1167(3) 0.0290(14) Uani 1 1 d . . . . .
H13A H -0.036397 0.902323 0.114149 0.044 Uiso 1 1 calc R U . . .
H13B H 0.074181 0.868952 0.163989 0.044 Uiso 1 1 calc R U . . .
H13C H -0.042079 0.783715 0.126853 0.044 Uiso 1 1 calc R U . . .
C14 C 0.1601(5) 1.0089(4) 0.0383(3) 0.0225(12) Uani 1 1 d . . . . .
H14A H 0.097366 1.045612 0.021055 0.034 Uiso 1 1 calc R U . . .
H14B H 0.232532 1.039005 0.018697 0.034 Uiso 1 1 calc R U . . .
H14C H 0.172613 1.016720 0.101347 0.034 Uiso 1 1 calc R U . . .
C15 C 0.2299(5) 0.9157(4) -0.1360(3) 0.0212(12) Uani 1 1 d . . . . .
H15A H 0.303511 0.951658 -0.099813 0.032 Uiso 1 1 calc R U . . .
H15B H 0.186878 0.967718 -0.155095 0.032 Uiso 1 1 calc R U . . .
H15C H 0.247007 0.869812 -0.186557 0.032 Uiso 1 1 calc R U . . .
C16 C 0.1107(5) 0.6809(4) -0.2016(3) 0.0234(13) Uani 1 1 d . . . . .
H16A H 0.186593 0.703590 -0.219916 0.035 Uiso 1 1 calc R U . . .
H16B H 0.047744 0.691724 -0.243471 0.035 Uiso 1 1 calc R U . . .
H16C H 0.101186 0.606390 -0.198419 0.035 Uiso 1 1 calc R U . . .
C17 C 0.1002(5) 0.6056(4) 0.1635(3) 0.0251(13) Uani 1 1 d . . . . .
H17A H 0.095669 0.543196 0.117852 0.030 Uiso 1 1 calc R U . . .
H17B H 0.026928 0.633603 0.155113 0.030 Uiso 1 1 calc R U . . .
C18 C 0.1186(5) 0.5783(5) 0.2513(3) 0.0307(14) Uani 1 1 d . . . . .
H18A H 0.165824 0.522263 0.251412 0.037 Uiso 1 1 calc R U . . .
H18B H 0.042909 0.554999 0.270920 0.037 Uiso 1 1 calc R U . . .
C19 C 0.1836(5) 0.6796(5) 0.3075(4) 0.0345(16) Uani 1 1 d . . . . .
H19A H 0.231338 0.666176 0.358670 0.041 Uiso 1 1 calc R U . . .
H19B H 0.128503 0.725201 0.327157 0.041 Uiso 1 1 calc R U . . .
C20 C 0.2606(4) 0.7289(4) 0.2491(3) 0.0204(12) Uani 1 1 d . . . . .
H20A H 0.268216 0.806051 0.261495 0.025 Uiso 1 1 calc R U . . .
H20B H 0.339726 0.711080 0.257379 0.025 Uiso 1 1 calc R U . . .
C21 C 0.5694(5) 0.7876(4) 0.3800(3) 0.0201(12) Uani 1 1 d . . . . .
C22 C 0.6780(5) 0.8267(4) 0.3571(3) 0.0257(14) Uani 1 1 d . . . . .
C23 C 0.7465(5) 0.7470(5) 0.3399(3) 0.0247(13) Uani 1 1 d . . . . .
C24 C 0.6906(5) 0.6489(4) 0.3481(3) 0.0213(12) Uani 1 1 d . . . . .
C25 C 0.4800(5) 0.8547(5) 0.4042(4) 0.0345(15) Uani 1 1 d . . . . .
H25A H 0.413009 0.811464 0.420926 0.052 Uiso 1 1 calc R U . . .
H25B H 0.453433 0.884575 0.354578 0.052 Uiso 1 1 calc R U . . .
H25C H 0.515817 0.911339 0.452777 0.052 Uiso 1 1 calc R U . . .
C26 C 0.7119(6) 0.9359(5) 0.3422(4) 0.0438(19) Uani 1 1 d . . . . .
H26A H 0.674722 0.983380 0.380142 0.066 Uiso 1 1 calc R U . . .
H26B H 0.685962 0.938415 0.281796 0.066 Uiso 1 1 calc R U . . .
H26C H 0.797190 0.957638 0.355001 0.066 Uiso 1 1 calc R U . . .
C27 C 0.8638(5) 0.7714(6) 0.3093(4) 0.0461(19) Uani 1 1 d . . . . .
H27A H 0.914169 0.829406 0.350538 0.069 Uiso 1 1 calc R U . . .
H27B H 0.852740 0.791167 0.252438 0.069 Uiso 1 1 calc R U . . .
H27C H 0.900787 0.709337 0.304875 0.069 Uiso 1 1 calc R U . . .
C28 C 0.7358(5) 0.5477(5) 0.3256(4) 0.0372(16) Uani 1 1 d . . . . .
H28A H 0.821397 0.563153 0.329968 0.056 Uiso 1 1 calc R U . . .
H28B H 0.702129 0.512887 0.266483 0.056 Uiso 1 1 calc R U . . .
H28C H 0.713275 0.501641 0.365858 0.056 Uiso 1 1 calc R U . . .
C29 C 0.9168(4) 0.6671(4) 0.5525(3) 0.0196(12) Uani 1 1 d . . . . .
C30 C 0.9388(4) 0.7579(4) 0.6167(3) 0.0207(12) Uani 1 1 d . . . . .
C31 C 0.8580(5) 0.7560(4) 0.6779(3) 0.0190(12) Uani 1 1 d . . . . .
C32 C 0.7735(4) 0.6622(4) 0.6595(3) 0.0183(12) Uani 1 1 d . . . . .
C33 C 0.9989(5) 0.6465(5) 0.4856(4) 0.0331(15) Uani 1 1 d . . . . .
H33A H 0.963512 0.583053 0.443166 0.050 Uiso 1 1 calc R U . . .
H33B H 1.073916 0.636965 0.514584 0.050 Uiso 1 1 calc R U . . .
H33C H 1.011990 0.706235 0.456210 0.050 Uiso 1 1 calc R U . . .
C34 C 1.0445(5) 0.8448(4) 0.6245(4) 0.0278(14) Uani 1 1 d . . . . .
H34A H 1.058046 0.856809 0.566820 0.042 Uiso 1 1 calc R U . . .
H34B H 1.113732 0.824272 0.652939 0.042 Uiso 1 1 calc R U . . .
H34C H 1.029968 0.909294 0.658947 0.042 Uiso 1 1 calc R U . . .
C35 C 0.8659(5) 0.8398(4) 0.7583(3) 0.0261(13) Uani 1 1 d . . . . .
H35A H 0.888419 0.909234 0.744126 0.039 Uiso 1 1 calc R U . . .
H35B H 0.924826 0.829421 0.803521 0.039 Uiso 1 1 calc R U . . .
H35C H 0.789616 0.834669 0.778974 0.039 Uiso 1 1 calc R U . . .
C36 C 0.6839(5) 0.6356(4) 0.7173(3) 0.0283(14) Uani 1 1 d . . . . .
H36A H 0.635729 0.690039 0.724051 0.043 Uiso 1 1 calc R U . . .
H36B H 0.723768 0.631572 0.774091 0.043 Uiso 1 1 calc R U . . .
H36C H 0.633844 0.567933 0.691573 0.043 Uiso 1 1 calc R U . . .
C37 C 0.4386(5) 0.6786(4) 0.5747(4) 0.0325(14) Uani 1 1 d D U . . .
H37A H 0.452995 0.621846 0.605997 0.039 Uiso 0.720(14) 1 calc R U P A 1
H37B H 0.414337 0.648484 0.512550 0.039 Uiso 0.720(14) 1 calc R U P A 1
H37C H 0.460776 0.610840 0.581980 0.039 Uiso 0.280(14) 1 calc R U P A 2
H37D H 0.394989 0.670396 0.516052 0.039 Uiso 0.280(14) 1 calc R U P A 2
C40 C 0.5280(5) 0.8500(4) 0.6523(4) 0.0253(13) Uani 1 1 d D U . . .
H40A H 0.518765 0.911043 0.624998 0.030 Uiso 0.720(14) 1 calc R U P A 1
H40B H 0.596275 0.870550 0.698409 0.030 Uiso 0.720(14) 1 calc R U P A 1
H40C H 0.558104 0.917705 0.636183 0.030 Uiso 0.280(14) 1 calc R U P A 2
H40D H 0.567493 0.847943 0.710344 0.030 Uiso 0.280(14) 1 calc R U P A 2
C38A C 0.3462(6) 0.7359(7) 0.6119(6) 0.032(2) Uani 0.720(14) 1 d D U P A 1
H38A H 0.310388 0.773404 0.569784 0.039 Uiso 0.720(14) 1 calc R U P A 1
H38B H 0.283800 0.686891 0.629504 0.039 Uiso 0.720(14) 1 calc R U P A 1
C39A C 0.4172(7) 0.8115(6) 0.6891(5) 0.0269(19) Uani 0.720(14) 1 d D U P A 1
H39A H 0.434740 0.775835 0.737922 0.032 Uiso 0.720(14) 1 calc R U P A 1
H39B H 0.376568 0.869823 0.708474 0.032 Uiso 0.720(14) 1 calc R U P A 1
C38B C 0.3653(16) 0.7142(11) 0.6426(15) 0.032(4) Uani 0.280(14) 1 d D U P A 2
H38C H 0.389302 0.693477 0.698214 0.039 Uiso 0.280(14) 1 calc R U P A 2
H38D H 0.280809 0.686680 0.623494 0.039 Uiso 0.280(14) 1 calc R U P A 2
C39B C 0.3946(12) 0.8321(10) 0.6490(17) 0.032(4) Uani 0.280(14) 1 d D U P A 2
H39C H 0.371615 0.869937 0.701969 0.038 Uiso 0.280(14) 1 calc R U P A 2
H39D H 0.356316 0.853916 0.597840 0.038 Uiso 0.280(14) 1 calc R U P A 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
U1 I1 3.0664(5) . ?
U1 P1 2.9359(14) . ?
U1 P2 2.9760(14) . ?
U1 O1 2.489(3) . ?
U1 C1 2.780(5) . ?
U1 C2 2.821(5) . ?
U1 C3 2.860(5) . ?
U1 C4 2.862(5) . ?
U1 C9 2.833(5) . ?
U1 C10 2.835(5) . ?
U1 C11 2.822(5) . ?
U1 C12 2.839(5) . ?
U2 I2 3.0977(5) . ?
U2 P3 2.9342(14) . ?
U2 P4 2.9639(15) . ?
U2 O2 2.473(3) . ?
U2 C21 2.790(5) . ?
U2 C22 2.852(5) . ?
U2 C23 2.871(5) . ?
U2 C24 2.853(5) . ?
U2 C29 2.819(5) . ?
U2 C30 2.815(5) . ?
U2 C31 2.833(5) . ?
U2 C32 2.842(5) . ?
P1 C1 1.772(5) . ?
P1 C4 1.769(5) . ?
P2 C9 1.780(5) . ?
P2 C12 1.773(5) . ?
P3 C21 1.776(5) . ?
P3 C24 1.773(5) . ?
P4 C29 1.776(5) . ?
P4 C32 1.776(5) . ?
O1 C17 1.464(5) . ?
O1 C20 1.466(5) . ?
O2 C37 1.474(6) . ?
O2 C40 1.462(6) . ?
C1 C2 1.398(7) . ?
C1 C5 1.511(6) . ?
C2 C3 1.446(7) . ?
C2 C6 1.511(7) . ?
C3 C4 1.405(7) . ?
C3 C7 1.519(7) . ?
C4 C8 1.504(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.397(7) . ?
C9 C13 1.507(7) . ?
C10 C11 1.441(7) . ?
C10 C14 1.511(7) . ?
C11 C12 1.411(7) . ?
C11 C15 1.506(6) . ?
C12 C16 1.526(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.497(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.508(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.512(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.401(7) . ?
C21 C25 1.514(8) . ?
C22 C23 1.429(8) . ?
C22 C26 1.494(7) . ?
C23 C24 1.384(7) . ?
C23 C27 1.510(7) . ?
C24 C28 1.514(8) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.402(7) . ?
C29 C33 1.528(7) . ?
C30 C31 1.428(7) . ?
C30 C34 1.521(7) . ?
C31 C32 1.417(7) . ?
C31 C35 1.524(7) . ?
C32 C36 1.505(7) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 H37C 0.9900 . ?
C37 H37D 0.9900 . ?
C37 C38A 1.530(9) . ?
C37 C38B 1.510(14) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 H40C 0.9900 . ?
C40 H40D 0.9900 . ?
C40 C39A 1.526(8) . ?
C40 C39B 1.532(13) . ?
C38A H38A 0.9900 . ?
C38A H38B 0.9900 . ?
C38A C39A 1.509(10) . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C38B H38C 0.9900 . ?
C38B H38D 0.9900 . ?
C38B C39B 1.519(14) . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?

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
P1 U1 I1 114.64(3) . . ?
P1 U1 P2 102.01(4) . . ?
P2 U1 I1 133.95(3) . . ?
O1 U1 I1 92.91(7) . . ?
O1 U1 P1 129.96(8) . . ?
O1 U1 P2 83.35(8) . . ?
O1 U1 C1 94.72(13) . . ?
O1 U1 C2 77.31(13) . . ?
O1 U1 C3 90.97(13) . . ?
O1 U1 C4 119.41(13) . . ?
O1 U1 C9 79.54(13) . . ?
O1 U1 C10 104.22(13) . . ?
O1 U1 C11 128.90(13) . . ?
O1 U1 C12 118.74(13) . . ?
C1 U1 I1 133.41(10) . . ?
C1 U1 P1 35.98(10) . . ?
C1 U1 P2 92.61(11) . . ?
C1 U1 C2 28.89(14) . . ?
C1 U1 C3 49.60(14) . . ?
C1 U1 C4 53.01(14) . . ?
C1 U1 C9 128.08(15) . . ?
C1 U1 C10 138.13(15) . . ?
C1 U1 C11 112.45(15) . . ?
C1 U1 C12 88.82(15) . . ?
C2 U1 I1 110.91(10) . . ?
C2 U1 P1 54.50(10) . . ?
C2 U1 P2 112.86(11) . . ?
C2 U1 C3 29.48(14) . . ?
C2 U1 C4 49.26(14) . . ?
C2 U1 C9 143.13(15) . . ?
C2 U1 C10 165.86(14) . . ?
C2 U1 C11 140.90(15) . . ?
C2 U1 C12 117.36(15) . . ?
C3 U1 I1 84.42(10) . . ?
C3 U1 P1 54.20(10) . . ?
C3 U1 P2 141.30(11) . . ?
C3 U1 C4 28.44(13) . . ?
C4 U1 I1 83.59(10) . . ?
C4 U1 P1 35.50(10) . . ?
C4 U1 P2 137.46(10) . . ?
C9 U1 I1 98.51(11) . . ?
C9 U1 P1 131.16(10) . . ?
C9 U1 P2 35.59(11) . . ?
C9 U1 C3 170.17(14) . . ?
C9 U1 C4 160.92(14) . . ?
C9 U1 C10 28.54(13) . . ?
C9 U1 C12 52.81(14) . . ?
C10 U1 I1 83.15(10) . . ?
C10 U1 P1 119.22(11) . . ?
C10 U1 P2 54.05(10) . . ?
C10 U1 C3 160.79(14) . . ?
C10 U1 C4 134.85(14) . . ?
C10 U1 C12 49.32(14) . . ?
C11 U1 I1 97.46(10) . . ?
C11 U1 P1 89.77(11) . . ?
C11 U1 P2 54.31(10) . . ?
C11 U1 C3 139.68(14) . . ?
C11 U1 C4 111.44(14) . . ?
C11 U1 C9 49.50(14) . . ?
C11 U1 C10 29.51(14) . . ?
C11 U1 C12 28.86(14) . . ?
C12 U1 I1 126.32(10) . . ?
C12 U1 P1 78.44(11) . . ?
C12 U1 P2 35.40(10) . . ?
C12 U1 C3 132.14(14) . . ?
C12 U1 C4 110.93(14) . . ?
P3 U2 I2 128.93(3) . . ?
P3 U2 P4 93.90(4) . . ?
P4 U2 I2 136.98(3) . . ?
O2 U2 I2 94.15(8) . . ?
O2 U2 P3 78.78(8) . . ?
O2 U2 P4 98.76(9) . . ?
O2 U2 C21 80.65(14) . . ?
O2 U2 C22 107.58(15) . . ?
O2 U2 C23 128.03(14) . . ?
O2 U2 C24 114.07(13) . . ?
O2 U2 C29 129.70(13) . . ?
O2 U2 C30 120.80(13) . . ?
O2 U2 C31 91.51(14) . . ?
O2 U2 C32 77.65(13) . . ?
C21 U2 I2 92.93(11) . . ?
C21 U2 P3 36.04(11) . . ?
C21 U2 P4 129.54(11) . . ?
C21 U2 C22 28.73(15) . . ?
C21 U2 C23 48.97(16) . . ?
C21 U2 C24 52.75(16) . . ?
C21 U2 C29 138.81(15) . . ?
C21 U2 C30 158.42(15) . . ?
C21 U2 C31 171.54(16) . . ?
C21 U2 C32 148.95(15) . . ?
C22 U2 I2 81.29(11) . . ?
C22 U2 P3 54.40(11) . . ?
C22 U2 P4 131.68(13) . . ?
C22 U2 C23 28.92(16) . . ?
C22 U2 C24 48.72(16) . . ?
C23 U2 I2 99.57(12) . . ?
C23 U2 P3 53.87(11) . . ?
C23 U2 P4 104.04(12) . . ?
C24 U2 I2 127.18(11) . . ?
C24 U2 P3 35.65(11) . . ?
C24 U2 P4 83.77(11) . . ?
C24 U2 C23 27.99(15) . . ?
C29 U2 I2 109.01(11) . . ?
C29 U2 P3 114.10(11) . . ?
C29 U2 P4 35.66(11) . . ?
C29 U2 C22 119.41(16) . . ?
C29 U2 C23 92.20(16) . . ?
C29 U2 C24 86.78(15) . . ?
C29 U2 C31 49.40(15) . . ?
C29 U2 C32 52.71(14) . . ?
C30 U2 I2 83.74(11) . . ?
C30 U2 P3 142.90(12) . . ?
C30 U2 P4 54.48(11) . . ?
C30 U2 C22 130.11(16) . . ?
C30 U2 C23 110.45(16) . . ?
C30 U2 C24 113.47(16) . . ?
C30 U2 C29 28.82(15) . . ?
C30 U2 C31 29.30(14) . . ?
C30 U2 C32 49.33(14) . . ?
C31 U2 I2 84.41(11) . . ?
C31 U2 P3 145.46(11) . . ?
C31 U2 P4 54.55(11) . . ?
C31 U2 C22 156.83(15) . . ?
C31 U2 C23 139.39(16) . . ?
C31 U2 C24 134.63(15) . . ?
C31 U2 C32 28.91(14) . . ?
C32 U2 I2 110.47(11) . . ?
C32 U2 P3 116.90(11) . . ?
C32 U2 P4 35.55(11) . . ?
C32 U2 C22 167.09(16) . . ?
C32 U2 C23 139.22(16) . . ?
C32 U2 C24 118.42(15) . . ?
C1 P1 U1 67.21(16) . . ?
C4 P1 U1 69.96(16) . . ?
C4 P1 C1 90.7(2) . . ?
C9 P2 U1 67.80(17) . . ?
C12 P2 U1 68.09(16) . . ?
C12 P2 C9 90.4(2) . . ?
C21 P3 U2 67.54(16) . . ?
C24 P3 U2 69.68(17) . . ?
C24 P3 C21 89.9(3) . . ?
C29 P4 U2 67.70(17) . . ?
C29 P4 C32 90.1(2) . . ?
C32 P4 U2 68.49(16) . . ?
C17 O1 U1 128.7(3) . . ?
C17 O1 C20 109.3(4) . . ?
C20 O1 U1 122.0(3) . . ?
C37 O2 U2 129.9(3) . . ?
C40 O2 U2 121.0(3) . . ?
C40 O2 C37 109.1(4) . . ?
P1 C1 U1 76.81(17) . . ?
C2 C1 U1 77.2(3) . . ?
C2 C1 P1 112.2(4) . . ?
C2 C1 C5 123.4(4) . . ?
C5 C1 U1 117.4(3) . . ?
C5 C1 P1 124.3(4) . . ?
C1 C2 U1 73.9(3) . . ?
C1 C2 C3 112.6(4) . . ?
C1 C2 C6 125.1(5) . . ?
C3 C2 U1 76.7(3) . . ?
C3 C2 C6 122.1(5) . . ?
C6 C2 U1 121.0(3) . . ?
C2 C3 U1 73.8(3) . . ?
C2 C3 C7 122.6(5) . . ?
C4 C3 U1 75.9(3) . . ?
C4 C3 C2 112.3(4) . . ?
C4 C3 C7 125.0(5) . . ?
C7 C3 U1 120.7(3) . . ?
P1 C4 U1 74.53(17) . . ?
C3 C4 U1 75.7(3) . . ?
C3 C4 P1 112.1(4) . . ?
C3 C4 C8 124.5(5) . . ?
C8 C4 U1 121.7(3) . . ?
C8 C4 P1 123.2(4) . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
P2 C9 U1 76.61(18) . . ?
C10 C9 U1 75.8(3) . . ?
C10 C9 P2 112.0(4) . . ?
C10 C9 C13 123.3(5) . . ?
C13 C9 U1 119.0(3) . . ?
C13 C9 P2 124.5(4) . . ?
C9 C10 U1 75.6(3) . . ?
C9 C10 C11 113.0(4) . . ?
C9 C10 C14 124.1(5) . . ?
C11 C10 U1 74.8(3) . . ?
C11 C10 C14 122.7(4) . . ?
C14 C10 U1 121.2(3) . . ?
C10 C11 U1 75.7(3) . . ?
C10 C11 C15 123.2(4) . . ?
C12 C11 U1 76.2(3) . . ?
C12 C11 C10 112.2(4) . . ?
C12 C11 C15 124.5(4) . . ?
C15 C11 U1 118.3(3) . . ?
P2 C12 U1 76.52(17) . . ?
C11 C12 U1 74.9(3) . . ?
C11 C12 P2 112.2(4) . . ?
C11 C12 C16 124.6(5) . . ?
C16 C12 U1 122.2(3) . . ?
C16 C12 P2 122.9(4) . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O1 C17 H17A 110.7 . . ?
O1 C17 H17B 110.7 . . ?
O1 C17 C18 105.3(4) . . ?
H17A C17 H17B 108.8 . . ?
C18 C17 H17A 110.7 . . ?
C18 C17 H17B 110.7 . . ?
C17 C18 H18A 111.1 . . ?
C17 C18 H18B 111.1 . . ?
C17 C18 C19 103.5(4) . . ?
H18A C18 H18B 109.0 . . ?
C19 C18 H18A 111.1 . . ?
C19 C18 H18B 111.1 . . ?
C18 C19 H19A 111.0 . . ?
C18 C19 H19B 111.0 . . ?
C18 C19 C20 104.0(4) . . ?
H19A C19 H19B 109.0 . . ?
C20 C19 H19A 111.0 . . ?
C20 C19 H19B 111.0 . . ?
O1 C20 C19 105.6(4) . . ?
O1 C20 H20A 110.6 . . ?
O1 C20 H20B 110.6 . . ?
C19 C20 H20A 110.6 . . ?
C19 C20 H20B 110.6 . . ?
H20A C20 H20B 108.8 . . ?
P3 C21 U2 76.42(17) . . ?
C22 C21 U2 78.1(3) . . ?
C22 C21 P3 112.2(4) . . ?
C22 C21 C25 123.8(5) . . ?
C25 C21 U2 114.1(3) . . ?
C25 C21 P3 124.0(4) . . ?
C21 C22 U2 73.2(3) . . ?
C21 C22 C23 112.1(5) . . ?
C21 C22 C26 123.6(6) . . ?
C23 C22 U2 76.3(3) . . ?
C23 C22 C26 123.9(6) . . ?
C26 C22 U2 123.8(4) . . ?
C22 C23 U2 74.8(3) . . ?
C22 C23 C27 120.6(5) . . ?
C24 C23 U2 75.3(3) . . ?
C24 C23 C22 113.5(5) . . ?
C24 C23 C27 125.8(6) . . ?
C27 C23 U2 121.9(4) . . ?
P3 C24 U2 74.67(17) . . ?
C23 C24 U2 76.7(3) . . ?
C23 C24 P3 112.2(4) . . ?
C23 C24 C28 125.5(5) . . ?
C28 C24 U2 122.4(3) . . ?
C28 C24 P3 121.8(4) . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
P4 C29 U2 76.64(18) . . ?
C30 C29 U2 75.5(3) . . ?
C30 C29 P4 112.4(4) . . ?
C30 C29 C33 122.4(5) . . ?
C33 C29 U2 121.8(3) . . ?
C33 C29 P4 124.7(4) . . ?
C29 C30 U2 75.7(3) . . ?
C29 C30 C31 113.1(5) . . ?
C29 C30 C34 123.1(5) . . ?
C31 C30 U2 76.0(3) . . ?
C31 C30 C34 123.6(5) . . ?
C34 C30 U2 120.7(3) . . ?
C30 C31 U2 74.7(3) . . ?
C30 C31 C35 124.8(5) . . ?
C32 C31 U2 75.9(3) . . ?
C32 C31 C30 112.2(5) . . ?
C32 C31 C35 122.9(5) . . ?
C35 C31 U2 121.0(3) . . ?
P4 C32 U2 75.96(17) . . ?
C31 C32 U2 75.2(3) . . ?
C31 C32 P4 112.3(4) . . ?
C31 C32 C36 123.4(5) . . ?
C36 C32 U2 121.6(3) . . ?
C36 C32 P4 124.0(4) . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O2 C37 H37A 111.1 . . ?
O2 C37 H37B 111.1 . . ?
O2 C37 H37C 110.6 . . ?
O2 C37 H37D 110.6 . . ?
O2 C37 C38A 103.4(5) . . ?
O2 C37 C38B 105.5(6) . . ?
H37A C37 H37B 109.0 . . ?
H37C C37 H37D 108.8 . . ?
C38A C37 H37A 111.1 . . ?
C38A C37 H37B 111.1 . . ?
C38B C37 H37C 110.6 . . ?
C38B C37 H37D 110.6 . . ?
O2 C40 H40A 110.6 . . ?
O2 C40 H40B 110.6 . . ?
O2 C40 H40C 111.4 . . ?
O2 C40 H40D 111.4 . . ?
O2 C40 C39A 105.6(4) . . ?
O2 C40 C39B 102.0(7) . . ?
H40A C40 H40B 108.7 . . ?
H40C C40 H40D 109.2 . . ?
C39A C40 H40A 110.6 . . ?
C39A C40 H40B 110.6 . . ?
C39B C40 H40C 111.4 . . ?
C39B C40 H40D 111.4 . . ?
C37 C38A H38A 111.3 . . ?
C37 C38A H38B 111.3 . . ?
H38A C38A H38B 109.2 . . ?
C39A C38A C37 102.2(6) . . ?
C39A C38A H38A 111.3 . . ?
C39A C38A H38B 111.3 . . ?
C40 C39A H39A 111.5 . . ?
C40 C39A H39B 111.5 . . ?
C38A C39A C40 101.5(6) . . ?
C38A C39A H39A 111.5 . . ?
C38A C39A H39B 111.5 . . ?
H39A C39A H39B 109.3 . . ?
C37 C38B H38C 111.7 . . ?
C37 C38B H38D 111.7 . . ?
C37 C38B C39B 100.3(10) . . ?
H38C C38B H38D 109.5 . . ?
C39B C38B H38C 111.7 . . ?
C39B C38B H38D 111.7 . . ?
C40 C39B H39C 111.5 . . ?
C40 C39B H39D 111.5 . . ?
C38B C39B C40 101.5(11) . . ?
C38B C39B H39C 111.5 . . ?
C38B C39B H39D 111.5 . . ?
H39C C39B H39D 109.3 . . ?

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
U1 P1 C1 C2 -70.1(3) . . . . ?
U1 P1 C1 C5 114.3(4) . . . . ?
U1 P1 C4 C3 67.1(3) . . . . ?
U1 P1 C4 C8 -118.1(4) . . . . ?
U1 P2 C9 C10 68.4(3) . . . . ?
U1 P2 C9 C13 -116.2(5) . . . . ?
U1 P2 C12 C11 -67.2(3) . . . . ?
U1 P2 C12 C16 119.8(4) . . . . ?
U1 O1 C17 C18 165.1(3) . . . . ?
U1 O1 C20 C19 173.0(3) . . . . ?
U1 C1 C2 C3 -67.7(4) . . . . ?
U1 C1 C2 C6 116.9(5) . . . . ?
U1 C2 C3 C4 -66.8(4) . . . . ?
U1 C2 C3 C7 116.4(5) . . . . ?
U1 C3 C4 P1 -66.4(3) . . . . ?
U1 C3 C4 C8 118.9(5) . . . . ?
U1 C9 C10 C11 66.2(4) . . . . ?
U1 C9 C10 C14 -118.2(5) . . . . ?
U1 C10 C11 C12 68.3(4) . . . . ?
U1 C10 C11 C15 -114.7(5) . . . . ?
U1 C11 C12 P2 68.2(3) . . . . ?
U1 C11 C12 C16 -118.9(5) . . . . ?
U2 P3 C21 C22 70.9(3) . . . . ?
U2 P3 C21 C25 -110.1(4) . . . . ?
U2 P3 C24 C23 -68.3(4) . . . . ?
U2 P3 C24 C28 119.0(4) . . . . ?
U2 P4 C29 C30 67.9(4) . . . . ?
U2 P4 C29 C33 -119.7(5) . . . . ?
U2 P4 C32 C31 -67.2(3) . . . . ?
U2 P4 C32 C36 118.9(5) . . . . ?
U2 O2 C37 C38A -162.5(4) . . . . ?
U2 O2 C37 C38B 172.3(10) . . . . ?
U2 O2 C40 C39A -171.1(4) . . . . ?
U2 O2 C40 C39B 159.1(10) . . . . ?
U2 C21 C22 C23 67.0(4) . . . . ?
U2 C21 C22 C26 -119.8(5) . . . . ?
U2 C22 C23 C24 66.1(4) . . . . ?
U2 C22 C23 C27 -118.4(5) . . . . ?
U2 C23 C24 P3 67.1(3) . . . . ?
U2 C23 C24 C28 -120.6(5) . . . . ?
U2 C29 C30 C31 67.7(4) . . . . ?
U2 C29 C30 C34 -117.5(5) . . . . ?
U2 C30 C31 C32 67.4(4) . . . . ?
U2 C30 C31 C35 -117.4(5) . . . . ?
U2 C31 C32 P4 67.7(3) . . . . ?
U2 C31 C32 C36 -118.4(5) . . . . ?
P1 C1 C2 U1 69.8(3) . . . . ?
P1 C1 C2 C3 2.1(6) . . . . ?
P1 C1 C2 C6 -173.3(4) . . . . ?
P2 C9 C10 U1 -68.9(3) . . . . ?
P2 C9 C10 C11 -2.7(6) . . . . ?
P2 C9 C10 C14 172.9(4) . . . . ?
P3 C21 C22 U2 -69.8(3) . . . . ?
P3 C21 C22 C23 -2.8(6) . . . . ?
P3 C21 C22 C26 170.4(4) . . . . ?
P4 C29 C30 U2 -68.6(3) . . . . ?
P4 C29 C30 C31 -0.9(6) . . . . ?
P4 C29 C30 C34 173.9(4) . . . . ?
O1 C17 C18 C19 32.0(6) . . . . ?
O2 C37 C38A C39A -37.3(8) . . . . ?
O2 C37 C38B C39B 32.9(19) . . . . ?
O2 C40 C39A C38A -31.8(9) . . . . ?
O2 C40 C39B C38B 41.3(19) . . . . ?
C1 P1 C4 U1 -65.37(17) . . . . ?
C1 P1 C4 C3 1.8(4) . . . . ?
C1 P1 C4 C8 176.5(4) . . . . ?
C1 C2 C3 U1 66.0(4) . . . . ?
C1 C2 C3 C4 -0.8(6) . . . . ?
C1 C2 C3 C7 -177.6(5) . . . . ?
C2 C3 C4 U1 65.5(4) . . . . ?
C2 C3 C4 P1 -0.9(6) . . . . ?
C2 C3 C4 C8 -175.6(5) . . . . ?
C4 P1 C1 U1 67.87(18) . . . . ?
C4 P1 C1 C2 -2.2(4) . . . . ?
C4 P1 C1 C5 -177.8(4) . . . . ?
C5 C1 C2 U1 -114.5(5) . . . . ?
C5 C1 C2 C3 177.8(5) . . . . ?
C5 C1 C2 C6 2.3(8) . . . . ?
C6 C2 C3 U1 -118.4(5) . . . . ?
C6 C2 C3 C4 174.8(5) . . . . ?
C6 C2 C3 C7 -2.1(8) . . . . ?
C7 C3 C4 U1 -117.8(5) . . . . ?
C7 C3 C4 P1 175.9(4) . . . . ?
C7 C3 C4 C8 1.1(8) . . . . ?
C9 P2 C12 U1 65.77(18) . . . . ?
C9 P2 C12 C11 -1.5(4) . . . . ?
C9 P2 C12 C16 -174.4(4) . . . . ?
C9 C10 C11 U1 -66.7(4) . . . . ?
C9 C10 C11 C12 1.6(6) . . . . ?
C9 C10 C11 C15 178.6(4) . . . . ?
C10 C11 C12 U1 -68.0(4) . . . . ?
C10 C11 C12 P2 0.2(6) . . . . ?
C10 C11 C12 C16 173.0(5) . . . . ?
C12 P2 C9 U1 -66.03(17) . . . . ?
C12 P2 C9 C10 2.4(4) . . . . ?
C12 P2 C9 C13 177.8(5) . . . . ?
C13 C9 C10 U1 115.6(5) . . . . ?
C13 C9 C10 C11 -178.2(5) . . . . ?
C13 C9 C10 C14 -2.5(8) . . . . ?
C14 C10 C11 U1 117.6(5) . . . . ?
C14 C10 C11 C12 -174.1(4) . . . . ?
C14 C10 C11 C15 2.8(8) . . . . ?
C15 C11 C12 U1 115.1(5) . . . . ?
C15 C11 C12 P2 -176.7(4) . . . . ?
C15 C11 C12 C16 -3.9(8) . . . . ?
C17 O1 C20 C19 -5.2(6) . . . . ?
C17 C18 C19 C20 -35.0(6) . . . . ?
C18 C19 C20 O1 25.0(6) . . . . ?
C20 O1 C17 C18 -16.8(6) . . . . ?
C21 P3 C24 U2 66.00(17) . . . . ?
C21 P3 C24 C23 -2.3(4) . . . . ?
C21 P3 C24 C28 -175.0(4) . . . . ?
C21 C22 C23 U2 -65.1(4) . . . . ?
C21 C22 C23 C24 1.0(7) . . . . ?
C21 C22 C23 C27 176.5(5) . . . . ?
C22 C23 C24 U2 -65.8(4) . . . . ?
C22 C23 C24 P3 1.3(6) . . . . ?
C22 C23 C24 C28 173.6(5) . . . . ?
C24 P3 C21 U2 -67.97(18) . . . . ?
C24 P3 C21 C22 2.9(4) . . . . ?
C24 P3 C21 C25 -178.0(4) . . . . ?
C25 C21 C22 U2 111.1(5) . . . . ?
C25 C21 C22 C23 178.2(5) . . . . ?
C25 C21 C22 C26 -8.7(8) . . . . ?
C26 C22 C23 U2 121.7(5) . . . . ?
C26 C22 C23 C24 -172.2(5) . . . . ?
C26 C22 C23 C27 3.4(8) . . . . ?
C27 C23 C24 U2 118.9(5) . . . . ?
C27 C23 C24 P3 -174.0(4) . . . . ?
C27 C23 C24 C28 -1.7(9) . . . . ?
C29 P4 C32 U2 65.90(18) . . . . ?
C29 P4 C32 C31 -1.3(4) . . . . ?
C29 P4 C32 C36 -175.2(5) . . . . ?
C29 C30 C31 U2 -67.5(4) . . . . ?
C29 C30 C31 C32 -0.1(6) . . . . ?
C29 C30 C31 C35 175.1(5) . . . . ?
C30 C31 C32 U2 -66.6(4) . . . . ?
C30 C31 C32 P4 1.0(6) . . . . ?
C30 C31 C32 C36 175.0(5) . . . . ?
C32 P4 C29 U2 -66.63(18) . . . . ?
C32 P4 C29 C30 1.2(4) . . . . ?
C32 P4 C29 C33 173.7(5) . . . . ?
C33 C29 C30 U2 118.7(5) . . . . ?
C33 C29 C30 C31 -173.6(5) . . . . ?
C33 C29 C30 C34 1.2(8) . . . . ?
C34 C30 C31 U2 117.8(5) . . . . ?
C34 C30 C31 C32 -174.8(5) . . . . ?
C34 C30 C31 C35 0.3(8) . . . . ?
C35 C31 C32 U2 118.1(5) . . . . ?
C35 C31 C32 P4 -174.2(4) . . . . ?
C35 C31 C32 C36 -0.3(8) . . . . ?
C37 O2 C40 C39A 8.8(7) . . . . ?
C37 O2 C40 C39B -21.0(11) . . . . ?
C37 C38A C39A C40 42.1(9) . . . . ?
C37 C38B C39B C40 -45(2) . . . . ?
C40 O2 C37 C38A 17.6(7) . . . . ?
C40 O2 C37 C38B -7.5(12) . . . . ?


_olex2_exptl_crystal_mounting_method 
'From Paratone-N on a microscope slide, on to a micromount.'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_ms0711
_database_code_depnum_ccdc_archive 'CCDC 2193336'
loop_
_audit_author_name
_audit_author_address
'George Whitehead'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2022-07-28 deposited with the CCDC.	2022-10-28 downloaded from the CCDC.
;

_manchester_internal_validation_user GFSW

_refine_special_details          
'Refined as a 3-component twin. Disordered TMP moieties were modelled as disordered over two positions as separate overlapping parts. The occupancy for the disordered TMP pairs were refined against independent free variables such that the sum of occupancy for the disordered pair equals 100%.'

_audit_creation_date             2022-07-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
conrad.goodwin@manchester.ac.uk
george.whitehead@manchester.ac.uk
bscott@lanl.gov
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C9 H14.5 Cl K0.5 Np0.5 O0.5 P)'
_chemical_formula_sum            'C18 H29 Cl2 K Np O P2'
_chemical_formula_weight         670.35
_chemical_melting_point          ?
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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.5818(2)
_cell_length_b                   19.2369(4)
_cell_length_c                   29.3792(7)
_cell_angle_alpha                89.425(2)
_cell_angle_beta                 89.166(2)
_cell_angle_gamma                79.460(2)
_cell_volume                     4767.66(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    19820
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.7320
_cell_measurement_theta_min      1.8000
_shelx_estimated_absorpt_T_max   0.681
_shelx_estimated_absorpt_T_min   0.369
_exptl_absorpt_coefficient_mu    4.897
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.54a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.868
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2568
_exptl_crystal_preparation       'By CAPG.'
_exptl_crystal_recrystallization_method 'From Et2O.'
_exptl_crystal_size_max          0.254
_exptl_crystal_size_mid          0.235
_exptl_crystal_size_min          0.085
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1403
_diffrn_reflns_av_unetI/netI     0.2497
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            31266
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        21.966
_diffrn_reflns_theta_max         21.966
_diffrn_reflns_theta_min         1.749
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -55.89 147.11   0.50   30.00    --  -18.39  73.75  25.26  406
  2  ω    -55.89 147.11   0.50   30.00    --  -18.39  73.75 -79.74  406
  3  ω     70.11 147.11   0.50   30.00    --  -18.39  73.75 178.26  154
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16688
_reflns_number_total             31266
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         4.698
_refine_diff_density_min         -2.499
_refine_diff_density_rms         0.442
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1111
_refine_ls_number_reflns         31266
_refine_ls_number_restraints     3558
_refine_ls_R_factor_all          0.1497
_refine_ls_R_factor_gt           0.0946
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1402P)²+48.4313P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2822
_refine_ls_wR_factor_ref         0.3036

_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.87279
 0.07218 0.05503
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.008 and sigma
for terminal atoms of 0.008 within 2A
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Same fragment restrains
{P1, C4, C3, C2, C1, C8, C7, C6, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{P2, C9, C10, C11, C12, C13, C14, C15, C16}
{P1, C4, C3, C2, C1, C8, C7, C6, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{P3A, C17A, C18A, C19A, C20A, C21A, C22A, C23A, C24A}
{P1, C4, C3, C2, C1, C8, C7, C6, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{P4A, C25A, C26A, C27A, C28A, C29A, C30A, C31A, C32A}
{P1, C4, C3, C2, C1, C8, C7, C6, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{P3B, C17B, C18B, C19B, C20B, C21B, C22B, C23B, C24B}
{P1, C4, C3, C2, C1, C8, C7, C6, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{P4B, C25B, C26B, C27B, C28B, C29B, C30B, C31B, C32B}
{P1, C1, C2, C3, C4, C5, C6, C7, C8} sigma for 1-2: 0.02, 1-3: 0.04
as in
{P5, C33, C34, C35, C36, C37, C38, C39, C40}
{P1, C4, C3, C2, C1, C8, C7, C6, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{P6, C41, C42, C43, C44, C45, C46, C47, C48}
{P1, C4, C3, C2, C1, C8, C7, C6, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{P7, C49, C50, C51, C52, C53, C54, C55, C56}
{P1, C1, C2, C3, C4, C5, C6, C7, C8} sigma for 1-2: 0.02, 1-3: 0.04
as in
{P8, C57, C58, C59, C60, C61, C62, C63, C64}
5. Others
 Sof(P4B)=Sof(C25B)=Sof(C26B)=Sof(C27B)=Sof(C28B)=Sof(C29B)=Sof(H29D)=
 Sof(H29E)=Sof(H29F)=Sof(C30B)=Sof(H30D)=Sof(H30E)=Sof(H30F)=Sof(C31B)=
 Sof(H31D)=Sof(H31E)=Sof(H31F)=Sof(C32B)=Sof(H32D)=Sof(H32E)=Sof(H32F)=1-FVAR(1)
 Sof(P4A)=Sof(C25A)=Sof(C26A)=Sof(C27A)=Sof(C28A)=Sof(C29A)=Sof(H29A)=
 Sof(H29B)=Sof(H29C)=Sof(C30A)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C31A)=
 Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C32A)=Sof(H32A)=Sof(H32B)=Sof(H32C)=FVAR(1)
 Sof(P3B)=Sof(C17B)=Sof(C18B)=Sof(C19B)=Sof(C20B)=Sof(C21B)=Sof(H21D)=
 Sof(H21E)=Sof(H21F)=Sof(C22B)=Sof(H22D)=Sof(H22E)=Sof(H22F)=Sof(C23B)=
 Sof(H23D)=Sof(H23F)=Sof(H23E)=Sof(C24B)=Sof(H24D)=Sof(H24E)=Sof(H24F)=1-FVAR(2)
 Sof(P3A)=Sof(C17A)=Sof(C18A)=Sof(C19A)=Sof(C20A)=Sof(C21A)=Sof(H21A)=
 Sof(H21B)=Sof(H21C)=Sof(C22A)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C23A)=
 Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C66(H66A,H66B), C67(H67A,H67B), C70(H70A,H70B), C71(H71A,H71B)
6.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C13(H13A,
 H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C),
 C65(H65A,H65B,H65C), C68(H68A,H68B,H68C), C21A(H21A,H21B,H21C), C22A(H22A,H22B,
 H22C), C23A(H23A,H23B,H23C), C24A(H24A,H24B,H24C), C29A(H29A,H29B,H29C),
 C30A(H30A,H30B,H30C), C31A(H31A,H31B,H31C), C32A(H32A,H32B,H32C), C21B(H21D,
 H21E,H21F), C22B(H22D,H22E,H22F), C23B(H23D,H23F,H23E), C24B(H24D,H24E,H24F),
 C29B(H29D,H29E,H29F), C30B(H30D,H30E,H30F), C31B(H31D,H31E,H31F), C32B(H32D,
 H32E,H32F), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C),
 C40(H40A,H40B,H40C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,
 H47C), C48(H48A,H48B,H48C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,
 H55B,H55C), C56(H56A,H56B,H56C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C),
 C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C69(H69A,H69B,H69C), C72(H72A,H72B,
 H72C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 -0.17466(13) 0.25694(6) 1.02995(4) 0.0245(4) Uani 1 1 d . . . . .
Np2 Np 0.34259(17) 0.13072(7) 0.80768(5) 0.0403(4) Uani 1 1 d . . . . .
K1 K -0.1307(9) 0.1930(5) 0.9001(3) 0.051(2) Uani 1 1 d . . . . .
K2 K 0.3246(8) 0.2941(4) 0.9092(3) 0.0359(18) Uani 1 1 d . . . . .
Cl1 Cl -0.3674(10) 0.3051(5) 0.9609(3) 0.044(2) Uani 1 1 d . . . . .
Cl2 Cl 0.0808(9) 0.2456(5) 0.9744(3) 0.038(2) Uani 1 1 d . . . . .
Cl3 Cl 0.5585(9) 0.1734(4) 0.8603(3) 0.042(2) Uani 1 1 d . . . . .
Cl4 Cl 0.1127(10) 0.2375(6) 0.8362(3) 0.053(3) Uani 1 1 d . . . . .
P1 P -0.2145(9) 0.3222(4) 1.1195(3) 0.033(2) Uani 1 1 d D U . . .
C1 C -0.039(2) 0.3338(14) 1.0929(9) 0.031(4) Uani 1 1 d D U . . .
C2 C -0.063(2) 0.3797(14) 1.0566(9) 0.032(4) Uani 1 1 d D U . . .
C3 C -0.226(2) 0.4029(14) 1.0468(9) 0.034(4) Uani 1 1 d D U . . .
C4 C -0.320(2) 0.3758(15) 1.0779(9) 0.035(4) Uani 1 1 d D U . . .
C5 C 0.124(3) 0.2995(16) 1.1087(11) 0.037(6) Uani 1 1 d D U . . .
H5A H 0.113372 0.269578 1.135377 0.056 Uiso 1 1 calc R U . . .
H5B H 0.183820 0.336090 1.116759 0.056 Uiso 1 1 calc R U . . .
H5C H 0.179178 0.270367 1.084162 0.056 Uiso 1 1 calc R U . . .
C6 C 0.071(3) 0.4032(16) 1.0302(11) 0.039(6) Uani 1 1 d D U . . .
H6A H 0.168178 0.367945 1.033757 0.059 Uiso 1 1 calc R U . . .
H6B H 0.088000 0.448831 1.041782 0.059 Uiso 1 1 calc R U . . .
H6C H 0.044067 0.408193 0.997855 0.059 Uiso 1 1 calc R U . . .
C7 C -0.284(3) 0.4542(15) 1.0094(10) 0.040(6) Uani 1 1 d D U . . .
H7A H -0.234267 0.436510 0.980482 0.059 Uiso 1 1 calc R U . . .
H7B H -0.255303 0.500147 1.016026 0.059 Uiso 1 1 calc R U . . .
H7C H -0.399017 0.459589 1.007283 0.059 Uiso 1 1 calc R U . . .
C8 C -0.498(3) 0.3906(17) 1.0768(11) 0.038(6) Uani 1 1 d D U . . .
H8A H -0.533822 0.374970 1.047658 0.057 Uiso 1 1 calc R U . . .
H8B H -0.537182 0.441502 1.080163 0.057 Uiso 1 1 calc R U . . .
H8C H -0.540413 0.365066 1.101759 0.057 Uiso 1 1 calc R U . . .
P2 P -0.1932(11) 0.1137(5) 1.0004(3) 0.041(2) Uani 1 1 d D U . . .
C9 C -0.353(3) 0.1510(16) 1.0348(8) 0.042(4) Uani 1 1 d D U . . .
C10 C -0.315(3) 0.1584(16) 1.0794(8) 0.039(4) Uani 1 1 d D U . . .
C11 C -0.149(3) 0.1381(16) 1.0860(8) 0.038(4) Uani 1 1 d D U . . .
C12 C -0.069(3) 0.1130(16) 1.0471(8) 0.038(4) Uani 1 1 d D U . . .
C13 C -0.520(3) 0.1671(18) 1.0174(12) 0.046(6) Uani 1 1 d D U . . .
H13A H -0.566193 0.216544 1.023600 0.069 Uiso 1 1 calc R U . . .
H13B H -0.583568 0.136141 1.032710 0.069 Uiso 1 1 calc R U . . .
H13C H -0.518928 0.158932 0.984484 0.069 Uiso 1 1 calc R U . . .
C14 C -0.432(3) 0.1814(17) 1.1168(10) 0.044(6) Uani 1 1 d D U . . .
H14A H -0.385260 0.208606 1.139176 0.067 Uiso 1 1 calc R U . . .
H14B H -0.461399 0.139657 1.131730 0.067 Uiso 1 1 calc R U . . .
H14C H -0.527208 0.210885 1.104146 0.067 Uiso 1 1 calc R U . . .
C15 C -0.071(4) 0.1369(17) 1.1318(9) 0.043(6) Uani 1 1 d D U . . .
H15A H 0.021697 0.159989 1.129196 0.065 Uiso 1 1 calc R U . . .
H15B H -0.037045 0.087819 1.141902 0.065 Uiso 1 1 calc R U . . .
H15C H -0.146339 0.162154 1.154017 0.065 Uiso 1 1 calc R U . . .
C16 C 0.107(3) 0.0855(17) 1.0459(12) 0.045(6) Uani 1 1 d D U . . .
H16A H 0.148499 0.091611 1.015114 0.067 Uiso 1 1 calc R U . . .
H16B H 0.127719 0.035149 1.054065 0.067 Uiso 1 1 calc R U . . .
H16C H 0.159241 0.111728 1.067554 0.067 Uiso 1 1 calc R U . . .
O1 O 0.128(3) 0.4193(12) 0.8962(9) 0.047(5) Uani 1 1 d . U . . .
O2 O 0.428(3) 0.3950(13) 0.8539(9) 0.052(5) Uani 1 1 d . U . . .
C65 C -0.035(4) 0.4147(19) 0.8916(14) 0.050(7) Uani 1 1 d . U . . .
H65A H -0.049971 0.392568 0.862454 0.075 Uiso 1 1 calc R U . . .
H65B H -0.099566 0.462290 0.892458 0.075 Uiso 1 1 calc R U . . .
H65C H -0.067046 0.386144 0.916577 0.075 Uiso 1 1 calc R U . . .
C66 C 0.175(4) 0.4628(19) 0.8625(14) 0.048(5) Uani 1 1 d . U . . .
H66A H 0.117226 0.511873 0.866208 0.058 Uiso 1 1 calc R U . . .
H66B H 0.151608 0.446036 0.832043 0.058 Uiso 1 1 calc R U . . .
C67 C 0.347(4) 0.4605(19) 0.8667(14) 0.050(5) Uani 1 1 d . U . . .
H67A H 0.379463 0.497535 0.847121 0.060 Uiso 1 1 calc R U . . .
H67B H 0.371569 0.469858 0.898627 0.060 Uiso 1 1 calc R U . . .
C68 C 0.595(4) 0.392(2) 0.8512(14) 0.056(7) Uani 1 1 d . U . . .
H68A H 0.636609 0.395393 0.881887 0.085 Uiso 1 1 calc R U . . .
H68B H 0.618116 0.431310 0.832421 0.085 Uiso 1 1 calc R U . . .
H68C H 0.645803 0.347062 0.837560 0.085 Uiso 1 1 calc R U . . .
P3A P 0.1396(19) 0.0518(8) 0.8632(5) 0.054(4) Uani 0.682(19) 1 d D U P A 1
C17A C 0.337(4) 0.035(3) 0.8790(12) 0.053(5) Uani 0.682(19) 1 d D U P A 1
C18A C 0.438(4) 0.001(3) 0.8460(14) 0.052(5) Uani 0.682(19) 1 d D U P A 1
C19A C 0.354(4) -0.013(3) 0.8072(14) 0.052(5) Uani 0.682(19) 1 d D U P A 1
C20A C 0.193(4) 0.011(5) 0.8106(16) 0.052(4) Uani 0.682(19) 1 d D U P A 1
C21A C 0.388(6) 0.048(3) 0.9266(13) 0.056(6) Uani 0.682(19) 1 d D U P A 1
H21A H 0.386292 0.005733 0.945426 0.084 Uiso 0.682(19) 1 calc R U P A 1
H21B H 0.315030 0.088192 0.939718 0.084 Uiso 0.682(19) 1 calc R U P A 1
H21C H 0.495600 0.058368 0.925696 0.084 Uiso 0.682(19) 1 calc R U P A 1
C22A C 0.613(4) -0.024(3) 0.8511(18) 0.054(6) Uani 0.682(19) 1 d D U P A 1
H22A H 0.665535 0.017513 0.852251 0.081 Uiso 0.682(19) 1 calc R U P A 1
H22B H 0.655009 -0.053197 0.825151 0.081 Uiso 0.682(19) 1 calc R U P A 1
H22C H 0.633721 -0.051211 0.879356 0.081 Uiso 0.682(19) 1 calc R U P A 1
C23A C 0.428(6) -0.060(3) 0.7683(14) 0.053(6) Uani 0.682(19) 1 d D U P A 1
H23A H 0.531217 -0.048545 0.760196 0.080 Uiso 0.682(19) 1 calc R U P A 1
H23B H 0.358088 -0.051947 0.741875 0.080 Uiso 0.682(19) 1 calc R U P A 1
H23C H 0.441087 -0.109816 0.777675 0.080 Uiso 0.682(19) 1 calc R U P A 1
C24A C 0.076(5) 0.005(3) 0.7740(14) 0.052(6) Uani 0.682(19) 1 d D U P A 1
H24A H 0.054292 -0.043669 0.774036 0.078 Uiso 0.682(19) 1 calc R U P A 1
H24B H 0.120356 0.015024 0.744267 0.078 Uiso 0.682(19) 1 calc R U P A 1
H24C H -0.022572 0.038119 0.779746 0.078 Uiso 0.682(19) 1 calc R U P A 1
P4A P 0.3644(17) 0.0994(7) 0.7123(6) 0.046(3) Uani 0.69(2) 1 d D U P A 1
C25A C 0.534(4) 0.1268(18) 0.733(2) 0.047(4) Uani 0.69(2) 1 d D U P A 1
C26A C 0.510(4) 0.1979(19) 0.743(3) 0.046(4) Uani 0.69(2) 1 d D U P A 1
C27A C 0.350(4) 0.2304(18) 0.737(3) 0.046(4) Uani 0.69(2) 1 d D U P A 1
C28A C 0.256(4) 0.1846(18) 0.722(3) 0.046(4) Uani 0.69(2) 1 d D U P A 1
C29A C 0.693(4) 0.078(2) 0.7356(18) 0.049(6) Uani 0.69(2) 1 d D U P A 1
H29A H 0.677417 0.028872 0.734784 0.074 Uiso 0.69(2) 1 calc R U P A 1
H29B H 0.744938 0.086312 0.763997 0.074 Uiso 0.69(2) 1 calc R U P A 1
H29C H 0.758597 0.087532 0.709622 0.074 Uiso 0.69(2) 1 calc R U P A 1
C30A C 0.638(5) 0.238(2) 0.754(2) 0.048(6) Uani 0.69(2) 1 d D U P A 1
H30A H 0.705565 0.212863 0.777929 0.072 Uiso 0.69(2) 1 calc R U P A 1
H30B H 0.591251 0.285380 0.764610 0.072 Uiso 0.69(2) 1 calc R U P A 1
H30C H 0.702654 0.241686 0.726603 0.072 Uiso 0.69(2) 1 calc R U P A 1
C31A C 0.286(6) 0.3081(17) 0.7452(19) 0.048(6) Uani 0.69(2) 1 d D U P A 1
H31A H 0.281150 0.316917 0.777988 0.072 Uiso 0.69(2) 1 calc R U P A 1
H31B H 0.179751 0.321021 0.732437 0.072 Uiso 0.69(2) 1 calc R U P A 1
H31C H 0.356571 0.336688 0.730526 0.072 Uiso 0.69(2) 1 calc R U P A 1
C32A C 0.080(4) 0.205(3) 0.714(2) 0.048(6) Uani 0.69(2) 1 d D U P A 1
H32A H 0.060265 0.228424 0.684825 0.072 Uiso 0.69(2) 1 calc R U P A 1
H32B H 0.031485 0.236338 0.738613 0.072 Uiso 0.69(2) 1 calc R U P A 1
H32C H 0.032826 0.161735 0.714849 0.072 Uiso 0.69(2) 1 calc R U P A 1
P3B P 0.380(4) -0.0266(19) 0.7900(11) 0.052(4) Uani 0.318(19) 1 d D U P A 2
C17B C 0.492(5) -0.015(7) 0.837(2) 0.053(5) Uani 0.318(19) 1 d D U P A 2
C18B C 0.403(6) 0.014(6) 0.8739(19) 0.053(5) Uani 0.318(19) 1 d D U P A 2
C19B C 0.240(6) 0.029(6) 0.8636(19) 0.052(4) Uani 0.318(19) 1 d D U P A 2
C20B C 0.208(6) 0.013(10) 0.819(3) 0.052(4) Uani 0.318(19) 1 d D U P A 2
C21B C 0.670(5) -0.035(7) 0.836(3) 0.053(7) Uani 0.318(19) 1 d D U P A 2
H21D H 0.702817 -0.082999 0.848089 0.080 Uiso 0.318(19) 1 calc R U P A 2
H21E H 0.715592 -0.001729 0.854515 0.080 Uiso 0.318(19) 1 calc R U P A 2
H21F H 0.708459 -0.032982 0.804467 0.080 Uiso 0.318(19) 1 calc R U P A 2
C22B C 0.469(11) 0.024(6) 0.920(2) 0.054(6) Uani 0.318(19) 1 d D U P A 2
H22D H 0.439631 -0.011714 0.940969 0.081 Uiso 0.318(19) 1 calc R U P A 2
H22E H 0.426569 0.071082 0.931023 0.081 Uiso 0.318(19) 1 calc R U P A 2
H22F H 0.585087 0.017129 0.917527 0.081 Uiso 0.318(19) 1 calc R U P A 2
C23B C 0.110(9) 0.053(6) 0.899(3) 0.053(6) Uani 0.318(19) 1 d D U P A 2
H23D H 0.152505 0.076279 0.923668 0.079 Uiso 0.318(19) 1 calc R U P A 2
H23F H 0.069686 0.011407 0.910223 0.079 Uiso 0.318(19) 1 calc R U P A 2
H23E H 0.023271 0.085711 0.884287 0.079 Uiso 0.318(19) 1 calc R U P A 2
C24B C 0.045(6) 0.022(6) 0.800(3) 0.052(6) Uani 0.318(19) 1 d D U P A 2
H24D H -0.022320 0.064293 0.812742 0.077 Uiso 0.318(19) 1 calc R U P A 2
H24E H -0.001836 -0.019477 0.806645 0.077 Uiso 0.318(19) 1 calc R U P A 2
H24F H 0.051592 0.028264 0.766503 0.077 Uiso 0.318(19) 1 calc R U P A 2
P4B P 0.548(4) 0.1029(17) 0.7199(12) 0.047(4) Uani 0.31(2) 1 d D U P A 2
C25B C 0.538(7) 0.188(4) 0.741(6) 0.046(4) Uani 0.31(2) 1 d D U P A 2
C26B C 0.388(8) 0.228(4) 0.741(5) 0.046(4) Uani 0.31(2) 1 d D U P A 2
C27B C 0.278(7) 0.191(4) 0.721(6) 0.046(4) Uani 0.31(2) 1 d D U P A 2
C28B C 0.346(6) 0.124(3) 0.707(4) 0.047(4) Uani 0.31(2) 1 d D U P A 2
C29B C 0.686(8) 0.215(4) 0.754(5) 0.047(6) Uani 0.31(2) 1 d D U P A 2
H29D H 0.769577 0.174536 0.761799 0.070 Uiso 0.31(2) 1 calc R U P A 2
H29E H 0.662348 0.245189 0.781182 0.070 Uiso 0.31(2) 1 calc R U P A 2
H29F H 0.720687 0.241831 0.729132 0.070 Uiso 0.31(2) 1 calc R U P A 2
C30B C 0.349(11) 0.304(3) 0.754(4) 0.047(6) Uani 0.31(2) 1 d D U P A 2
H30D H 0.282505 0.308962 0.782009 0.070 Uiso 0.31(2) 1 calc R U P A 2
H30E H 0.291672 0.332044 0.729695 0.070 Uiso 0.31(2) 1 calc R U P A 2
H30F H 0.447206 0.321568 0.760254 0.070 Uiso 0.31(2) 1 calc R U P A 2
C31B C 0.112(7) 0.226(5) 0.707(4) 0.047(6) Uani 0.31(2) 1 d D U P A 2
H31D H 0.116876 0.247832 0.677447 0.070 Uiso 0.31(2) 1 calc R U P A 2
H31E H 0.068068 0.261642 0.729806 0.070 Uiso 0.31(2) 1 calc R U P A 2
H31F H 0.044147 0.189873 0.706085 0.070 Uiso 0.31(2) 1 calc R U P A 2
C32B C 0.250(8) 0.067(4) 0.696(4) 0.047(6) Uani 0.31(2) 1 d D U P A 2
H32D H 0.310676 0.034262 0.673810 0.070 Uiso 0.31(2) 1 calc R U P A 2
H32E H 0.149893 0.089910 0.681867 0.070 Uiso 0.31(2) 1 calc R U P A 2
H32F H 0.228782 0.041908 0.723238 0.070 Uiso 0.31(2) 1 calc R U P A 2
Np3 Np 0.32981(14) -0.24384(6) 0.47164(4) 0.0268(4) Uani 1 1 d . . . . .
Np4 Np -0.18369(15) -0.37471(7) 0.69303(5) 0.0335(4) Uani 1 1 d . . . . .
K3 K -0.1827(8) -0.2086(4) 0.5922(3) 0.0375(18) Uani 1 1 d . . . . .
K4 K -0.6373(9) -0.3162(5) 0.6010(3) 0.047(2) Uani 1 1 d . . . . .
Cl5 Cl 0.5809(10) -0.2584(5) 0.5267(3) 0.042(2) Uani 1 1 d . . . . .
Cl6 Cl 0.1306(10) -0.1993(5) 0.5413(3) 0.046(2) Uani 1 1 d . . . . .
Cl7 Cl 0.0446(10) -0.3304(5) 0.6427(3) 0.043(2) Uani 1 1 d . . . . .
Cl8 Cl -0.4045(10) -0.2661(5) 0.6641(3) 0.045(2) Uani 1 1 d . . . . .
P5 P 0.2985(11) -0.1755(5) 0.3825(3) 0.040(2) Uani 1 1 d D U . . .
C33 C 0.473(2) -0.1653(15) 0.4096(9) 0.037(4) Uani 1 1 d D U . . .
C34 C 0.445(3) -0.1212(15) 0.4466(9) 0.037(4) Uani 1 1 d D U . . .
C35 C 0.282(3) -0.0970(15) 0.4552(9) 0.037(4) Uani 1 1 d D U . . .
C36 C 0.188(3) -0.1226(15) 0.4242(9) 0.040(4) Uani 1 1 d D U . . .
C37 C 0.637(3) -0.1998(17) 0.3935(12) 0.047(7) Uani 1 1 d D U . . .
H37A H 0.627399 -0.231516 0.368147 0.070 Uiso 1 1 calc R U . . .
H37B H 0.692949 -0.227026 0.418547 0.070 Uiso 1 1 calc R U . . .
H37C H 0.695455 -0.163288 0.383277 0.070 Uiso 1 1 calc R U . . .
C38 C 0.575(3) -0.0969(16) 0.4727(11) 0.042(6) Uani 1 1 d D U . . .
H38A H 0.671434 -0.133151 0.471024 0.063 Uiso 1 1 calc R U . . .
H38B H 0.541950 -0.089177 0.504543 0.063 Uiso 1 1 calc R U . . .
H38C H 0.596488 -0.052655 0.459323 0.063 Uiso 1 1 calc R U . . .
C39 C 0.216(4) -0.0457(16) 0.4919(10) 0.042(6) Uani 1 1 d D U . . .
H39A H 0.282248 -0.054965 0.518928 0.063 Uiso 1 1 calc R U . . .
H39B H 0.107482 -0.051415 0.499659 0.063 Uiso 1 1 calc R U . . .
H39C H 0.215119 0.002681 0.481036 0.063 Uiso 1 1 calc R U . . .
C40 C 0.008(3) -0.1076(16) 0.4252(12) 0.043(6) Uani 1 1 d D U . . .
H40A H -0.029953 -0.119981 0.455314 0.064 Uiso 1 1 calc R U . . .
H40B H -0.031497 -0.135808 0.401966 0.064 Uiso 1 1 calc R U . . .
H40C H -0.030191 -0.057227 0.419126 0.064 Uiso 1 1 calc R U . . .
P6 P 0.3062(11) -0.3883(5) 0.4997(3) 0.043(2) Uani 1 1 d D U . . .
C41 C 0.151(3) -0.3503(17) 0.4645(9) 0.047(5) Uani 1 1 d D U . . .
C42 C 0.200(3) -0.3396(16) 0.4205(9) 0.045(5) Uani 1 1 d D U . . .
C43 C 0.364(3) -0.3609(16) 0.4150(8) 0.042(5) Uani 1 1 d D U . . .
C44 C 0.440(3) -0.3870(17) 0.4543(8) 0.045(5) Uani 1 1 d D U . . .
C45 C -0.019(3) -0.3317(19) 0.4812(12) 0.055(7) Uani 1 1 d D U . . .
H45A H -0.050319 -0.280228 0.483422 0.082 Uiso 1 1 calc R U . . .
H45B H -0.029041 -0.353209 0.511267 0.082 Uiso 1 1 calc R U . . .
H45C H -0.088510 -0.349693 0.459778 0.082 Uiso 1 1 calc R U . . .
C46 C 0.087(4) -0.3165(17) 0.3825(11) 0.051(6) Uani 1 1 d D U . . .
H46A H 0.006222 -0.276447 0.392545 0.077 Uiso 1 1 calc R U . . .
H46B H 0.034729 -0.355806 0.374074 0.077 Uiso 1 1 calc R U . . .
H46C H 0.144761 -0.302248 0.356148 0.077 Uiso 1 1 calc R U . . .
C47 C 0.450(4) -0.3600(16) 0.3698(9) 0.044(6) Uani 1 1 d D U . . .
H47A H 0.432898 -0.311563 0.357646 0.067 Uiso 1 1 calc R U . . .
H47B H 0.409042 -0.390755 0.348366 0.067 Uiso 1 1 calc R U . . .
H47C H 0.563645 -0.376972 0.374033 0.067 Uiso 1 1 calc R U . . .
C48 C 0.616(3) -0.4146(18) 0.4568(12) 0.050(7) Uani 1 1 d D U . . .
H48A H 0.639798 -0.463170 0.445549 0.075 Uiso 1 1 calc R U . . .
H48B H 0.650006 -0.413769 0.488503 0.075 Uiso 1 1 calc R U . . .
H48C H 0.672929 -0.384614 0.438102 0.075 Uiso 1 1 calc R U . . .
P7 P -0.3670(13) -0.4573(6) 0.6367(4) 0.059(3) Uani 1 1 d D U . . .
C49 C -0.315(3) -0.4956(18) 0.6898(9) 0.054(5) Uani 1 1 d D U . . .
C50 C -0.154(3) -0.5209(18) 0.6945(10) 0.054(5) Uani 1 1 d D U . . .
C51 C -0.069(3) -0.5065(19) 0.6548(10) 0.059(5) Uani 1 1 d D U . . .
C52 C -0.166(3) -0.473(2) 0.6215(9) 0.060(5) Uani 1 1 d D U . . .
C53 C -0.439(4) -0.507(2) 0.7241(11) 0.059(7) Uani 1 1 d D U . . .
H53A H -0.544371 -0.485477 0.713127 0.088 Uiso 1 1 calc R U . . .
H53B H -0.419693 -0.486196 0.753186 0.088 Uiso 1 1 calc R U . . .
H53C H -0.435421 -0.558310 0.728481 0.088 Uiso 1 1 calc R U . . .
C54 C -0.082(4) -0.5695(18) 0.7310(11) 0.059(7) Uani 1 1 d D U . . .
H54A H -0.152553 -0.563867 0.757877 0.088 Uiso 1 1 calc R U . . .
H54B H 0.020736 -0.558507 0.738988 0.088 Uiso 1 1 calc R U . . .
H54C H -0.068427 -0.618413 0.720344 0.088 Uiso 1 1 calc R U . . .
C55 C 0.110(3) -0.529(2) 0.6493(14) 0.066(7) Uani 1 1 d D U . . .
H55A H 0.148022 -0.566420 0.671347 0.099 Uiso 1 1 calc R U . . .
H55B H 0.160763 -0.488181 0.654670 0.099 Uiso 1 1 calc R U . . .
H55C H 0.134790 -0.546351 0.618374 0.099 Uiso 1 1 calc R U . . .
C56 C -0.108(4) -0.454(2) 0.5754(10) 0.063(7) Uani 1 1 d D U . . .
H56A H 0.001430 -0.445423 0.577674 0.095 Uiso 1 1 calc R U . . .
H56B H -0.175878 -0.410715 0.564089 0.095 Uiso 1 1 calc R U . . .
H56C H -0.110116 -0.492584 0.554283 0.095 Uiso 1 1 calc R U . . .
P8 P -0.1571(12) -0.4137(6) 0.7883(4) 0.057(3) Uani 1 1 d D U . . .
C57 C -0.280(3) -0.3321(14) 0.7793(14) 0.067(5) Uani 1 1 d D U . . .
C58 C -0.196(3) -0.2806(14) 0.7672(13) 0.067(5) Uani 1 1 d D U . . .
C59 C -0.031(3) -0.3068(14) 0.7604(13) 0.062(5) Uani 1 1 d D U . . .
C60 C 0.007(3) -0.3789(14) 0.7705(13) 0.058(5) Uani 1 1 d D U . . .
C61 C -0.455(3) -0.319(2) 0.7902(15) 0.076(8) Uani 1 1 d D U . . .
H61A H -0.491851 -0.364325 0.792637 0.114 Uiso 1 1 calc R U . . .
H61B H -0.513069 -0.290372 0.765899 0.114 Uiso 1 1 calc R U . . .
H61C H -0.475195 -0.293825 0.819135 0.114 Uiso 1 1 calc R U . . .
C62 C -0.272(5) -0.2034(15) 0.7620(14) 0.075(8) Uani 1 1 d D U . . .
H62A H -0.378990 -0.199886 0.750036 0.113 Uiso 1 1 calc R U . . .
H62B H -0.208128 -0.179963 0.740897 0.113 Uiso 1 1 calc R U . . .
H62C H -0.277531 -0.180314 0.791737 0.113 Uiso 1 1 calc R U . . .
C63 C 0.091(4) -0.2625(19) 0.7503(14) 0.068(7) Uani 1 1 d D U . . .
H63A H 0.041150 -0.218675 0.735089 0.102 Uiso 1 1 calc R U . . .
H63B H 0.173547 -0.288637 0.730393 0.102 Uiso 1 1 calc R U . . .
H63C H 0.138373 -0.251200 0.778803 0.102 Uiso 1 1 calc R U . . .
C64 C 0.172(3) -0.4202(19) 0.7649(14) 0.064(7) Uani 1 1 d D U . . .
H64A H 0.222064 -0.403298 0.737811 0.096 Uiso 1 1 calc R U . . .
H64B H 0.167922 -0.470413 0.761548 0.096 Uiso 1 1 calc R U . . .
H64C H 0.234116 -0.413796 0.791832 0.096 Uiso 1 1 calc R U . . .
O3 O -0.384(3) -0.0845(13) 0.6048(9) 0.052(5) Uani 1 1 d . U . . .
O4 O -0.088(3) -0.1088(13) 0.6470(9) 0.056(5) Uani 1 1 d . U . . .
C69 C -0.547(4) -0.088(2) 0.6094(14) 0.056(7) Uani 1 1 d . U . . .
H69A H -0.566073 -0.109381 0.638996 0.083 Uiso 1 1 calc R U . . .
H69B H -0.576679 -0.117668 0.585041 0.083 Uiso 1 1 calc R U . . .
H69C H -0.610821 -0.040692 0.607293 0.083 Uiso 1 1 calc R U . . .
C70 C -0.339(4) -0.038(2) 0.6373(15) 0.055(6) Uani 1 1 d . U . . .
H70A H -0.368216 -0.052792 0.668243 0.066 Uiso 1 1 calc R U . . .
H70B H -0.395408 0.010474 0.631579 0.066 Uiso 1 1 calc R U . . .
C71 C -0.167(4) -0.041(2) 0.6342(15) 0.056(6) Uani 1 1 d . U . . .
H71A H -0.136023 -0.030349 0.602613 0.067 Uiso 1 1 calc R U . . .
H71B H -0.136028 -0.005147 0.654510 0.067 Uiso 1 1 calc R U . . .
C72 C 0.082(4) -0.108(2) 0.6506(14) 0.059(7) Uani 1 1 d . U . . .
H72A H 0.121890 -0.091955 0.621793 0.088 Uiso 1 1 calc R U . . .
H72B H 0.138462 -0.156429 0.657308 0.088 Uiso 1 1 calc R U . . .
H72C H 0.099594 -0.076729 0.675165 0.088 Uiso 1 1 calc R U . . .


_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 Cl1 2.685(8) . ?
Np1 Cl2 2.691(8) . ?
Np1 P1 2.914(9) . ?
Np1 C1 2.78(3) . ?
Np1 C2 2.83(3) . ?
Np1 C3 2.81(3) . ?
Np1 C4 2.78(3) . ?
Np1 P2 2.931(9) . ?
Np1 C9 2.77(3) . ?
Np1 C10 2.81(3) . ?
Np1 C11 2.78(3) . ?
Np1 C12 2.80(3) . ?
Np2 Cl3 2.675(9) . ?
Np2 Cl4 2.705(10) . ?
Np2 P3A 2.973(16) . ?
Np2 C17A 2.78(5) . ?
Np2 C18A 2.72(6) . ?
Np2 C19A 2.76(6) . ?
Np2 C20A 2.83(9) . ?
Np2 P4A 2.869(16) . ?
Np2 C25A 2.70(6) . ?
Np2 C26A 2.80(8) . ?
Np2 C27A 2.83(7) . ?
Np2 C28A 2.78(8) . ?
Np2 P3B 3.03(4) . ?
Np2 C17B 2.99(12) . ?
Np2 C18B 2.93(11) . ?
Np2 C19B 2.79(11) . ?
Np2 C20B 2.7(2) . ?
Np2 P4B 3.10(3) . ?
Np2 C25B 2.90(18) . ?
Np2 C26B 2.77(16) . ?
Np2 C27B 2.79(17) . ?
Np2 C28B 2.95(13) . ?
K1 K2 4.728(10) 1_455 ?
K1 Cl1 3.214(12) . ?
K1 Cl2 3.149(11) . ?
K1 Cl3 3.016(11) 1_455 ?
K1 Cl4 3.021(13) . ?
K1 P2 3.384(13) . ?
K1 P3A 3.409(17) . ?
K2 Cl1 3.109(10) 1_655 ?
K2 Cl2 3.079(11) . ?
K2 Cl3 3.126(11) . ?
K2 Cl4 3.159(11) . ?
K2 O1 2.70(2) . ?
K2 O2 2.78(3) . ?
P1 C1 1.74(2) . ?
P1 C4 1.74(2) . ?
C1 C2 1.37(3) . ?
C1 C5 1.51(2) . ?
C2 C3 1.42(2) . ?
C2 C6 1.51(3) . ?
C3 C4 1.37(3) . ?
C3 C7 1.50(3) . ?
C4 C8 1.51(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
P2 C9 1.74(2) . ?
P2 C12 1.75(2) . ?
C9 C10 1.37(3) . ?
C9 C13 1.50(3) . ?
C10 C11 1.42(3) . ?
C10 C14 1.49(3) . ?
C11 C12 1.37(3) . ?
C11 C15 1.51(3) . ?
C12 C16 1.50(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
O1 C65 1.42(4) . ?
O1 C66 1.39(4) . ?
O2 C67 1.38(4) . ?
O2 C68 1.42(4) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.47(5) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
P3A C17A 1.74(3) . ?
P3A C20A 1.75(3) . ?
C17A C18A 1.38(3) . ?
C17A C21A 1.51(3) . ?
C18A C19A 1.41(3) . ?
C18A C22A 1.50(3) . ?
C19A C20A 1.38(3) . ?
C19A C23A 1.52(3) . ?
C20A C24A 1.51(3) . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
P4A C25A 1.76(3) . ?
P4A C28A 1.75(2) . ?
C25A C26A 1.38(3) . ?
C25A C29A 1.51(3) . ?
C26A C27A 1.41(3) . ?
C26A C30A 1.50(3) . ?
C27A C28A 1.37(3) . ?
C27A C31A 1.52(3) . ?
C28A C32A 1.51(3) . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
P3B C17B 1.74(3) . ?
P3B C20B 1.75(3) . ?
C17B C18B 1.38(3) . ?
C17B C21B 1.51(3) . ?
C18B C19B 1.42(3) . ?
C18B C22B 1.50(3) . ?
C19B C20B 1.38(3) . ?
C19B C23B 1.51(3) . ?
C20B C24B 1.51(3) . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23F 0.9800 . ?
C23B H23E 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
P4B C25B 1.74(3) . ?
P4B C28B 1.75(3) . ?
C25B C26B 1.38(3) . ?
C25B C29B 1.51(3) . ?
C26B C27B 1.42(3) . ?
C26B C30B 1.50(3) . ?
C27B C28B 1.38(3) . ?
C27B C31B 1.52(3) . ?
C28B C32B 1.51(3) . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
Np3 Cl5 2.686(8) . ?
Np3 Cl6 2.691(9) . ?
Np3 P5 2.912(9) . ?
Np3 C33 2.77(3) . ?
Np3 C34 2.81(3) . ?
Np3 C35 2.82(3) . ?
Np3 C36 2.79(3) . ?
Np3 P6 2.932(9) . ?
Np3 C41 2.79(3) . ?
Np3 C42 2.79(3) . ?
Np3 C43 2.78(3) . ?
Np3 C44 2.79(3) . ?
Np4 Cl7 2.693(9) . ?
Np4 Cl8 2.691(9) . ?
Np4 P7 2.964(11) . ?
Np4 C49 2.77(3) . ?
Np4 C50 2.78(3) . ?
Np4 C51 2.79(4) . ?
Np4 C52 2.82(4) . ?
Np4 P8 2.893(11) . ?
Np4 C57 2.74(4) . ?
Np4 C58 2.83(4) . ?
Np4 C59 2.84(4) . ?
Np4 C60 2.82(4) . ?
K3 K4 4.769(10) 1_655 ?
K3 Cl5 3.097(11) 1_455 ?
K3 Cl6 3.089(11) . ?
K3 Cl7 3.138(11) . ?
K3 Cl8 3.151(12) . ?
K3 O3 2.71(2) . ?
K3 O4 2.76(3) . ?
K4 Cl5 3.177(12) 1_455 ?
K4 Cl6 3.238(12) 1_455 ?
K4 Cl7 3.033(11) 1_455 ?
K4 Cl8 3.036(12) . ?
K4 P6 3.374(13) 1_455 ?
K4 P7 3.400(13) . ?
P5 C33 1.75(2) . ?
P5 C36 1.75(2) . ?
C33 C34 1.38(3) . ?
C33 C37 1.51(2) . ?
C34 C35 1.41(2) . ?
C34 C38 1.51(3) . ?
C35 C36 1.38(3) . ?
C35 C39 1.50(3) . ?
C36 C40 1.52(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
P6 C41 1.74(2) . ?
P6 C44 1.75(2) . ?
C41 C42 1.38(3) . ?
C41 C45 1.51(3) . ?
C42 C43 1.40(3) . ?
C42 C46 1.50(3) . ?
C43 C44 1.38(3) . ?
C43 C47 1.51(3) . ?
C44 C48 1.51(3) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
P7 C49 1.75(2) . ?
P7 C52 1.75(2) . ?
C49 C50 1.39(3) . ?
C49 C53 1.51(3) . ?
C50 C51 1.42(3) . ?
C50 C54 1.48(3) . ?
C51 C52 1.37(3) . ?
C51 C55 1.52(3) . ?
C52 C56 1.50(3) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
P8 C57 1.74(2) . ?
P8 C60 1.74(2) . ?
C57 C58 1.37(3) . ?
C57 C61 1.51(3) . ?
C58 C59 1.42(3) . ?
C58 C62 1.52(3) . ?
C59 C60 1.40(3) . ?
C59 C63 1.49(3) . ?
C60 C64 1.50(3) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
O3 C69 1.42(4) . ?
O3 C70 1.41(4) . ?
O4 C71 1.41(4) . ?
O4 C72 1.46(4) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.47(5) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 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
Cl1 Np1 Cl2 90.9(3) . . ?
Cl1 Np1 P1 121.6(3) . . ?
Cl1 Np1 C1 128.6(5) . . ?
Cl1 Np1 C2 102.3(5) . . ?
Cl1 Np1 C3 79.7(5) . . ?
Cl1 Np1 C4 87.0(5) . . ?
Cl1 Np1 P2 87.4(3) . . ?
Cl1 Np1 C9 83.8(6) . . ?
Cl1 Np1 C10 107.7(5) . . ?
Cl1 Np1 C11 132.8(5) . . ?
Cl1 Np1 C12 122.9(5) . . ?
Cl2 Np1 P1 127.1(2) . . ?
Cl2 Np1 C1 91.8(5) . . ?
Cl2 Np1 C2 81.1(5) . . ?
Cl2 Np1 C3 99.6(5) . . ?
Cl2 Np1 C4 127.3(5) . . ?
Cl2 Np1 P2 85.7(3) . . ?
Cl2 Np1 C9 120.9(5) . . ?
Cl2 Np1 C10 133.5(5) . . ?
Cl2 Np1 C11 109.9(5) . . ?
Cl2 Np1 C12 84.9(5) . . ?
P1 Np1 P2 131.4(3) . . ?
C1 Np1 P1 35.4(5) . . ?
C1 Np1 C2 28.3(5) . . ?
C1 Np1 C3 49.3(6) . . ?
C1 Np1 C4 52.2(7) . . ?
C1 Np1 P2 144.0(5) . . ?
C1 Np1 C10 106.9(7) . . ?
C1 Np1 C11 93.7(7) . . ?
C1 Np1 C12 108.5(7) . . ?
C2 Np1 P1 53.7(5) . . ?
C2 Np1 P2 163.6(5) . . ?
C3 Np1 P1 54.4(5) . . ?
C3 Np1 C2 29.1(5) . . ?
C3 Np1 P2 166.1(5) . . ?
C4 Np1 P1 35.6(5) . . ?
C4 Np1 C2 48.4(7) . . ?
C4 Np1 C3 28.4(5) . . ?
C4 Np1 P2 146.7(5) . . ?
C4 Np1 C10 96.6(7) . . ?
C4 Np1 C11 109.5(7) . . ?
C4 Np1 C12 137.8(7) . . ?
C9 Np1 P1 104.4(5) . . ?
C9 Np1 C1 135.3(7) . . ?
C9 Np1 C2 157.3(7) . . ?
C9 Np1 C3 136.4(6) . . ?
C9 Np1 C4 111.2(7) . . ?
C9 Np1 P2 35.5(5) . . ?
C9 Np1 C10 28.5(6) . . ?
C9 Np1 C11 49.0(7) . . ?
C9 Np1 C12 52.2(7) . . ?
C10 Np1 P1 78.7(5) . . ?
C10 Np1 C2 132.1(7) . . ?
C10 Np1 C3 125.1(7) . . ?
C10 Np1 P2 54.3(5) . . ?
C11 Np1 P1 79.1(5) . . ?
C11 Np1 C2 122.0(7) . . ?
C11 Np1 C3 133.5(7) . . ?
C11 Np1 P2 54.3(5) . . ?
C11 Np1 C10 29.4(5) . . ?
C11 Np1 C12 28.5(6) . . ?
C12 Np1 P1 105.0(5) . . ?
C12 Np1 C2 132.7(6) . . ?
C12 Np1 C3 157.1(7) . . ?
C12 Np1 P2 35.5(5) . . ?
C12 Np1 C10 49.1(7) . . ?
Cl3 Np2 Cl4 92.0(3) . . ?
Cl3 Np2 P3A 110.1(4) . . ?
Cl3 Np2 C17A 81.8(8) . . ?
Cl3 Np2 C18A 86.0(8) . . ?
Cl3 Np2 C19A 114.7(7) . . ?
Cl3 Np2 C20A 132.9(11) . . ?
Cl3 Np2 P4A 128.3(4) . . ?
Cl3 Np2 C25A 91.7(7) . . ?
Cl3 Np2 C26A 79.0(11) . . ?
Cl3 Np2 C27A 97.0(7) . . ?
Cl3 Np2 C28A 125.1(8) . . ?
Cl3 Np2 P3B 117.3(7) . . ?
Cl3 Np2 C17B 85.2(12) . . ?
Cl3 Np2 C18B 79.0(14) . . ?
Cl3 Np2 C19B 101.5(12) . . ?
Cl3 Np2 C20B 127.4(17) . . ?
Cl3 Np2 P4B 97.9(7) . . ?
Cl3 Np2 C25B 78(2) . . ?
Cl3 Np2 C26B 90.9(14) . . ?
Cl3 Np2 C27B 120.4(15) . . ?
Cl3 Np2 C28B 127.1(13) . . ?
Cl4 Np2 P3A 79.0(4) . . ?
Cl4 Np2 C17A 100.1(7) . . ?
Cl4 Np2 C18A 128.8(8) . . ?
Cl4 Np2 C19A 131.0(8) . . ?
Cl4 Np2 C20A 103.7(7) . . ?
Cl4 Np2 P4A 118.0(3) . . ?
Cl4 Np2 C26A 102.5(7) . . ?
Cl4 Np2 C27A 79.2(9) . . ?
Cl4 Np2 C28A 83.6(8) . . ?
Cl4 Np2 P3B 137.9(7) . . ?
Cl4 Np2 C17B 138.8(13) . . ?
Cl4 Np2 C18B 112.4(11) . . ?
Cl4 Np2 C19B 94.2(13) . . ?
Cl4 Np2 C20B 103.6(12) . . ?
Cl4 Np2 P4B 134.2(6) . . ?
Cl4 Np2 C25B 107.9(10) . . ?
Cl4 Np2 C26B 82.8(15) . . ?
Cl4 Np2 C27B 84.4(15) . . ?
Cl4 Np2 C28B 109.9(9) . . ?
C17A Np2 P3A 34.9(6) . . ?
C17A Np2 C20A 52.1(12) . . ?
C17A Np2 P4A 126.9(8) . . ?
C17A Np2 C26A 150.7(10) . . ?
C17A Np2 C27A 178.6(12) . . ?
C18A Np2 P3A 54.5(8) . . ?
C18A Np2 C17A 29.0(7) . . ?
C18A Np2 C19A 29.9(7) . . ?
C18A Np2 C20A 49.6(12) . . ?
C18A Np2 P4A 102.1(7) . . ?
C18A Np2 C26A 126.9(10) . . ?
C18A Np2 C27A 151.8(12) . . ?
C18A Np2 C28A 136.8(9) . . ?
C19A Np2 P3A 53.9(8) . . ?
C19A Np2 C17A 49.2(10) . . ?
C19A Np2 C20A 28.5(8) . . ?
C19A Np2 P4A 77.6(9) . . ?
C19A Np2 C26A 121.8(11) . . ?
C19A Np2 C27A 132.1(12) . . ?
C19A Np2 C28A 108.7(10) . . ?
C20A Np2 P3A 35.1(7) . . ?
C20A Np2 P4A 82.4(9) . . ?
P4A Np2 P3A 116.0(4) . . ?
C25A Np2 Cl4 128.4(8) . . ?
C25A Np2 P3A 145.3(7) . . ?
C25A Np2 C17A 131.4(10) . . ?
C25A Np2 C18A 102.8(11) . . ?
C25A Np2 C19A 92.8(11) . . ?
C25A Np2 C20A 110.6(9) . . ?
C25A Np2 P4A 36.6(6) . . ?
C25A Np2 C26A 29.0(8) . . ?
C25A Np2 C27A 49.2(11) . . ?
C25A Np2 C28A 53.3(12) . . ?
C26A Np2 P3A 170.8(11) . . ?
C26A Np2 C20A 137.0(12) . . ?
C26A Np2 P4A 55.2(10) . . ?
C26A Np2 C27A 29.1(8) . . ?
C27A Np2 P3A 145.6(7) . . ?
C27A Np2 C20A 129.2(13) . . ?
C27A Np2 P4A 54.5(9) . . ?
C28A Np2 P3A 122.4(10) . . ?
C28A Np2 C17A 152.9(11) . . ?
C28A Np2 C20A 100.9(13) . . ?
C28A Np2 P4A 36.1(7) . . ?
C28A Np2 C26A 49.4(13) . . ?
C28A Np2 C27A 28.3(8) . . ?
P3B Np2 P4B 74.1(9) . . ?
C17B Np2 P3B 33.5(9) . . ?
C17B Np2 P4B 86.7(13) . . ?
C18B Np2 P3B 52.0(13) . . ?
C18B Np2 C17B 26.8(10) . . ?
C18B Np2 P4B 113.4(12) . . ?
C18B Np2 C28B 128.6(17) . . ?
C19B Np2 P3B 52.9(13) . . ?
C19B Np2 C17B 46.8(17) . . ?
C19B Np2 C18B 28.5(11) . . ?
C19B Np2 P4B 126.7(15) . . ?
C19B Np2 C25B 157.9(16) . . ?
C19B Np2 C28B 123.0(19) . . ?
C20B Np2 P3B 34.9(9) . . ?
C20B Np2 C17B 51(2) . . ?
C20B Np2 C18B 49(2) . . ?
C20B Np2 C19B 28.8(13) . . ?
C20B Np2 P4B 105.2(11) . . ?
C20B Np2 C25B 138.5(16) . . ?
C20B Np2 C26B 140(2) . . ?
C20B Np2 C27B 111(2) . . ?
C20B Np2 C28B 94.3(19) . . ?
C25B Np2 P3B 107.3(11) . . ?
C25B Np2 C17B 111.6(19) . . ?
C25B Np2 C18B 133.9(19) . . ?
C25B Np2 P4B 33.6(9) . . ?
C25B Np2 C28B 50(2) . . ?
C26B Np2 P3B 123.1(18) . . ?
C26B Np2 C17B 138.3(19) . . ?
C26B Np2 C18B 161.8(17) . . ?
C26B Np2 C19B 167.4(17) . . ?
C26B Np2 P4B 52.7(15) . . ?
C26B Np2 C25B 28.0(16) . . ?
C26B Np2 C27B 29.5(16) . . ?
C26B Np2 C28B 48.1(19) . . ?
C27B Np2 P3B 103.0(13) . . ?
C27B Np2 C17B 131.8(15) . . ?
C27B Np2 C18B 155.0(17) . . ?
C27B Np2 C19B 138.2(19) . . ?
C27B Np2 P4B 52.2(16) . . ?
C27B Np2 C25B 48(3) . . ?
C27B Np2 C28B 27.6(13) . . ?
C28B Np2 P3B 77.0(14) . . ?
C28B Np2 C17B 104.2(14) . . ?
C28B Np2 P4B 33.6(8) . . ?
Np1 K1 K2 78.42(17) . 1_455 ?
Cl1 K1 Np1 41.84(17) . . ?
Cl1 K1 K2 40.77(19) . 1_455 ?
Cl1 K1 P2 72.1(3) . . ?
Cl1 K1 P3A 164.6(4) . . ?
Cl2 K1 Np1 42.04(18) . . ?
Cl2 K1 K2 114.8(3) . 1_455 ?
Cl2 K1 Cl1 74.1(3) . . ?
Cl2 K1 P2 71.6(3) . . ?
Cl2 K1 P3A 97.5(4) . . ?
Cl3 K1 Np1 112.7(3) 1_455 . ?
Cl3 K1 K2 40.5(2) 1_455 1_455 ?
Cl3 K1 Cl1 80.9(3) 1_455 . ?
Cl3 K1 Cl2 154.0(4) 1_455 . ?
Cl3 K1 Cl4 117.6(4) 1_455 . ?
Cl3 K1 P2 94.3(3) 1_455 . ?
Cl3 K1 P3A 105.1(4) 1_455 . ?
Cl4 K1 Np1 121.6(3) . . ?
Cl4 K1 K2 126.5(3) . 1_455 ?
Cl4 K1 Cl1 122.1(4) . . ?
Cl4 K1 Cl2 82.5(3) . . ?
Cl4 K1 P2 145.9(3) . . ?
Cl4 K1 P3A 68.2(4) . . ?
P2 K1 Np1 45.73(17) . . ?
P2 K1 K2 85.4(2) . 1_455 ?
P2 K1 P3A 93.1(4) . . ?
P3A K1 Np1 123.9(3) . . ?
P3A K1 K2 145.1(4) . 1_455 ?
Np2 K2 K1 76.60(15) . 1_655 ?
Cl1 K2 Np2 118.7(3) 1_655 . ?
Cl1 K2 K1 42.5(2) 1_655 1_655 ?
Cl1 K2 Cl3 80.9(3) 1_655 . ?
Cl1 K2 Cl4 156.9(3) 1_655 . ?
Cl2 K2 Np2 98.0(2) . . ?
Cl2 K2 K1 125.4(3) . 1_655 ?
Cl2 K2 Cl1 110.4(3) . 1_655 ?
Cl2 K2 Cl3 115.7(3) . . ?
Cl2 K2 Cl4 81.4(3) . . ?
Cl3 K2 Np2 37.81(18) . . ?
Cl3 K2 K1 38.8(2) . 1_655 ?
Cl3 K2 Cl4 76.1(3) . . ?
Cl4 K2 Np2 38.42(19) . . ?
Cl4 K2 K1 114.5(3) . 1_655 ?
O1 K2 Np2 118.7(6) . . ?
O1 K2 K1 140.3(6) . 1_655 ?
O1 K2 Cl1 114.3(6) . 1_655 ?
O1 K2 Cl2 90.5(6) . . ?
O1 K2 Cl3 143.9(6) . . ?
O1 K2 Cl4 84.5(6) . . ?
O1 K2 O2 61.6(7) . . ?
O2 K2 Np2 97.7(6) . . ?
O2 K2 K1 80.9(5) . 1_655 ?
O2 K2 Cl1 81.6(5) . 1_655 ?
O2 K2 Cl2 152.0(6) . . ?
O2 K2 Cl3 90.7(6) . . ?
O2 K2 Cl4 97.1(6) . . ?
Np1 Cl1 K1 85.2(3) . . ?
Np1 Cl1 K2 146.7(4) . 1_455 ?
K2 Cl1 K1 96.8(3) 1_455 . ?
Np1 Cl2 K1 86.4(3) . . ?
Np1 Cl2 K2 157.9(4) . . ?
K2 Cl2 K1 97.5(3) . . ?
Np2 Cl3 K1 162.5(4) . 1_655 ?
Np2 Cl3 K2 96.4(3) . . ?
K1 Cl3 K2 100.6(3) 1_655 . ?
Np2 Cl4 K1 114.7(4) . . ?
Np2 Cl4 K2 95.0(3) . . ?
K1 Cl4 K2 98.5(3) . . ?
C1 P1 Np1 68.0(10) . . ?
C1 P1 C4 89.3(11) . . ?
C4 P1 Np1 68.1(11) . . ?
P1 C1 Np1 76.6(9) . . ?
C2 C1 Np1 77.8(17) . . ?
C2 C1 P1 112.7(16) . . ?
C2 C1 C5 123(2) . . ?
C5 C1 Np1 115(2) . . ?
C5 C1 P1 124.1(19) . . ?
C1 C2 Np1 73.8(17) . . ?
C1 C2 C3 113.1(19) . . ?
C1 C2 C6 123(2) . . ?
C3 C2 Np1 74.7(16) . . ?
C3 C2 C6 124(2) . . ?
C6 C2 Np1 120(2) . . ?
C2 C3 Np1 76.1(16) . . ?
C2 C3 C7 124(2) . . ?
C4 C3 Np1 74.6(17) . . ?
C4 C3 C2 110.8(19) . . ?
C4 C3 C7 125(2) . . ?
C7 C3 Np1 120(2) . . ?
P1 C4 Np1 76.4(10) . . ?
C3 C4 Np1 76.9(18) . . ?
C3 C4 P1 113.8(16) . . ?
C3 C4 C8 124(2) . . ?
C8 C4 Np1 115(2) . . ?
C8 C4 P1 122.5(18) . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Np1 P2 K1 78.5(3) . . ?
C9 P2 Np1 67.1(11) . . ?
C9 P2 K1 119.1(11) . . ?
C9 P2 C12 89.0(11) . . ?
C12 P2 Np1 68.0(10) . . ?
C12 P2 K1 122.8(11) . . ?
P2 C9 Np1 77.4(10) . . ?
C10 C9 Np1 77.5(18) . . ?
C10 C9 P2 114.0(17) . . ?
C10 C9 C13 124(2) . . ?
C13 C9 Np1 118(2) . . ?
C13 C9 P2 122(2) . . ?
C9 C10 Np1 74.1(18) . . ?
C9 C10 C11 111(2) . . ?
C9 C10 C14 125(2) . . ?
C11 C10 Np1 74.3(17) . . ?
C11 C10 C14 124(2) . . ?
C14 C10 Np1 121(2) . . ?
C10 C11 Np1 76.3(17) . . ?
C10 C11 C15 124(2) . . ?
C12 C11 Np1 76.3(18) . . ?
C12 C11 C10 113(2) . . ?
C12 C11 C15 123(2) . . ?
C15 C11 Np1 120.3(19) . . ?
P2 C12 Np1 76.4(10) . . ?
C11 C12 Np1 75.2(17) . . ?
C11 C12 P2 112.8(16) . . ?
C11 C12 C16 123(2) . . ?
C16 C12 Np1 118(2) . . ?
C16 C12 P2 124(2) . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C65 O1 K2 114.8(19) . . ?
C66 O1 K2 115(2) . . ?
C66 O1 C65 111(3) . . ?
C67 O2 K2 108(2) . . ?
C67 O2 C68 113(3) . . ?
C68 O2 K2 116(2) . . ?
O1 C65 H65A 109.5 . . ?
O1 C65 H65B 109.5 . . ?
O1 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O1 C66 H66A 110.0 . . ?
O1 C66 H66B 110.0 . . ?
O1 C66 C67 108(3) . . ?
H66A C66 H66B 108.4 . . ?
C67 C66 H66A 110.0 . . ?
C67 C66 H66B 110.0 . . ?
O2 C67 C66 110(3) . . ?
O2 C67 H67A 109.7 . . ?
O2 C67 H67B 109.7 . . ?
C66 C67 H67A 109.7 . . ?
C66 C67 H67B 109.7 . . ?
H67A C67 H67B 108.2 . . ?
O2 C68 H68A 109.5 . . ?
O2 C68 H68B 109.5 . . ?
O2 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
Np2 P3A K1 98.0(4) . . ?
C17A P3A Np2 66.4(19) . . ?
C17A P3A K1 123.9(15) . . ?
C17A P3A C20A 89.7(14) . . ?
C20A P3A Np2 68(3) . . ?
C20A P3A K1 136(2) . . ?
P3A C17A Np2 78.6(17) . . ?
C18A C17A Np2 73(3) . . ?
C18A C17A P3A 114(2) . . ?
C18A C17A C21A 124(3) . . ?
C21A C17A Np2 123(4) . . ?
C21A C17A P3A 122(3) . . ?
C17A C18A Np2 78(3) . . ?
C17A C18A C19A 111(2) . . ?
C17A C18A C22A 125(3) . . ?
C19A C18A Np2 76(3) . . ?
C19A C18A C22A 123(3) . . ?
C22A C18A Np2 117(4) . . ?
C18A C19A Np2 74(3) . . ?
C18A C19A C23A 124(3) . . ?
C20A C19A Np2 79(5) . . ?
C20A C19A C18A 113(2) . . ?
C20A C19A C23A 122(3) . . ?
C23A C19A Np2 123(4) . . ?
P3A C20A Np2 77(3) . . ?
C19A C20A Np2 73(4) . . ?
C19A C20A P3A 112(2) . . ?
C19A C20A C24A 125(3) . . ?
C24A C20A Np2 118(5) . . ?
C24A C20A P3A 123(2) . . ?
C17A C21A H21A 109.5 . . ?
C17A C21A H21B 109.5 . . ?
C17A C21A H21C 109.5 . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C18A C22A H22A 109.5 . . ?
C18A C22A H22B 109.5 . . ?
C18A C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C19A C23A H23A 109.5 . . ?
C19A C23A H23B 109.5 . . ?
C19A C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C20A C24A H24A 109.5 . . ?
C20A C24A H24B 109.5 . . ?
C20A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C25A P4A Np2 67(2) . . ?
C28A P4A Np2 69(3) . . ?
C28A P4A C25A 89.1(14) . . ?
P4A C25A Np2 76.8(18) . . ?
C26A C25A Np2 79(4) . . ?
C26A C25A P4A 113(2) . . ?
C26A C25A C29A 124(3) . . ?
C29A C25A Np2 117(4) . . ?
C29A C25A P4A 122(2) . . ?
C25A C26A Np2 72(4) . . ?
C25A C26A C27A 111(2) . . ?
C25A C26A C30A 125(3) . . ?
C27A C26A Np2 76(4) . . ?
C27A C26A C30A 124(3) . . ?
C30A C26A Np2 125(5) . . ?
C26A C27A Np2 74(4) . . ?
C26A C27A C31A 124(3) . . ?
C28A C27A Np2 74(4) . . ?
C28A C27A C26A 113(2) . . ?
C28A C27A C31A 123(3) . . ?
C31A C27A Np2 120(4) . . ?
P4A C28A Np2 75(2) . . ?
C27A C28A Np2 78(4) . . ?
C27A C28A P4A 112.6(19) . . ?
C27A C28A C32A 124(3) . . ?
C32A C28A Np2 115(5) . . ?
C32A C28A P4A 123(2) . . ?
C25A C29A H29A 109.5 . . ?
C25A C29A H29B 109.5 . . ?
C25A C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C26A C30A H30A 109.5 . . ?
C26A C30A H30B 109.5 . . ?
C26A C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C27A C31A H31A 109.5 . . ?
C27A C31A H31B 109.5 . . ?
C27A C31A H31C 109.5 . . ?
H31A C31A H31B 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C28A C32A H32A 109.5 . . ?
C28A C32A H32B 109.5 . . ?
C28A C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C17B P3B Np2 72(4) . . ?
C17B P3B C20B 89.6(17) . . ?
C20B P3B Np2 63(7) . . ?
P3B C17B Np2 75(4) . . ?
C18B C17B Np2 74(6) . . ?
C18B C17B P3B 114(2) . . ?
C18B C17B C21B 125(3) . . ?
C21B C17B Np2 118(8) . . ?
C21B C17B P3B 121(3) . . ?
C17B C18B Np2 79(6) . . ?
C17B C18B C19B 111(3) . . ?
C17B C18B C22B 124(3) . . ?
C19B C18B Np2 70(6) . . ?
C19B C18B C22B 124(3) . . ?
C22B C18B Np2 122(8) . . ?
C18B C19B Np2 81(6) . . ?
C18B C19B C23B 124(3) . . ?
C20B C19B Np2 73(10) . . ?
C20B C19B C18B 113(3) . . ?
C20B C19B C23B 123(4) . . ?
C23B C19B Np2 119(7) . . ?
P3B C20B Np2 82(6) . . ?
C19B C20B Np2 78(9) . . ?
C19B C20B P3B 112(2) . . ?
C19B C20B C24B 125(3) . . ?
C24B C20B Np2 112(10) . . ?
C24B C20B P3B 123(3) . . ?
C17B C21B H21D 109.5 . . ?
C17B C21B H21E 109.5 . . ?
C17B C21B H21F 109.5 . . ?
H21D C21B H21E 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C18B C22B H22D 109.5 . . ?
C18B C22B H22E 109.5 . . ?
C18B C22B H22F 109.5 . . ?
H22D C22B H22E 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C19B C23B H23D 109.5 . . ?
C19B C23B H23F 109.5 . . ?
C19B C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23D C23B H23E 109.5 . . ?
H23F C23B H23E 109.5 . . ?
C20B C24B H24D 109.5 . . ?
C20B C24B H24E 109.5 . . ?
C20B C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C25B P4B Np2 67(6) . . ?
C25B P4B C28B 89.7(18) . . ?
C28B P4B Np2 69(4) . . ?
P4B C25B Np2 79(5) . . ?
C26B C25B Np2 71(9) . . ?
C26B C25B P4B 114(2) . . ?
C26B C25B C29B 125(3) . . ?
C29B C25B Np2 122(10) . . ?
C29B C25B P4B 121(3) . . ?
C25B C26B Np2 81(9) . . ?
C25B C26B C27B 111(3) . . ?
C25B C26B C30B 124(4) . . ?
C27B C26B Np2 76(9) . . ?
C27B C26B C30B 124(4) . . ?
C30B C26B Np2 116(9) . . ?
C26B C27B Np2 74(8) . . ?
C26B C27B C31B 123(4) . . ?
C28B C27B Np2 83(8) . . ?
C28B C27B C26B 113(3) . . ?
C28B C27B C31B 122(4) . . ?
C31B C27B Np2 122(10) . . ?
P4B C28B Np2 78(4) . . ?
C27B C28B Np2 70(8) . . ?
C27B C28B P4B 112(2) . . ?
C27B C28B C32B 123(4) . . ?
C32B C28B Np2 106(7) . . ?
C32B C28B P4B 122(3) . . ?
C25B C29B H29D 109.5 . . ?
C25B C29B H29E 109.5 . . ?
C25B C29B H29F 109.5 . . ?
H29D C29B H29E 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C26B C30B H30D 109.5 . . ?
C26B C30B H30E 109.5 . . ?
C26B C30B H30F 109.5 . . ?
H30D C30B H30E 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C27B C31B H31D 109.5 . . ?
C27B C31B H31E 109.5 . . ?
C27B C31B H31F 109.5 . . ?
H31D C31B H31E 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C28B C32B H32D 109.5 . . ?
C28B C32B H32E 109.5 . . ?
C28B C32B H32F 109.5 . . ?
H32D C32B H32E 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
Cl5 Np3 Cl6 91.2(3) . . ?
Cl5 Np3 P5 127.1(3) . . ?
Cl5 Np3 C33 91.5(5) . . ?
Cl5 Np3 C34 80.9(5) . . ?
Cl5 Np3 C35 100.0(5) . . ?
Cl5 Np3 C36 127.6(5) . . ?
Cl5 Np3 P6 85.9(3) . . ?
Cl5 Np3 C41 121.2(5) . . ?
Cl5 Np3 C42 132.9(6) . . ?
Cl5 Np3 C43 108.8(5) . . ?
Cl5 Np3 C44 83.8(6) . . ?
Cl6 Np3 P5 122.1(3) . . ?
Cl6 Np3 C33 129.3(5) . . ?
Cl6 Np3 C34 102.8(5) . . ?
Cl6 Np3 C35 80.6(6) . . ?
Cl6 Np3 C36 87.4(5) . . ?
Cl6 Np3 P6 87.0(3) . . ?
Cl6 Np3 C41 84.2(6) . . ?
Cl6 Np3 C42 108.6(6) . . ?
Cl6 Np3 C43 132.9(6) . . ?
Cl6 Np3 C44 122.4(5) . . ?
P5 Np3 P6 130.8(3) . . ?
C33 Np3 P5 35.8(5) . . ?
C33 Np3 C34 28.6(6) . . ?
C33 Np3 C35 49.2(7) . . ?
C33 Np3 C36 52.7(7) . . ?
C33 Np3 P6 143.7(5) . . ?
C33 Np3 C41 134.5(7) . . ?
C33 Np3 C42 106.0(7) . . ?
C33 Np3 C43 93.4(7) . . ?
C33 Np3 C44 108.2(7) . . ?
C34 Np3 P5 54.2(5) . . ?
C34 Np3 C35 29.1(5) . . ?
C34 Np3 P6 163.7(5) . . ?
C35 Np3 P5 54.3(5) . . ?
C35 Np3 P6 166.3(5) . . ?
C36 Np3 P5 35.7(5) . . ?
C36 Np3 C34 48.8(7) . . ?
C36 Np3 C35 28.4(5) . . ?
C36 Np3 P6 146.1(5) . . ?
C41 Np3 P5 103.5(5) . . ?
C41 Np3 C34 157.1(7) . . ?
C41 Np3 C35 136.3(7) . . ?
C41 Np3 C36 110.7(7) . . ?
C41 Np3 P6 35.4(5) . . ?
C41 Np3 C42 28.7(6) . . ?
C41 Np3 C44 52.5(7) . . ?
C42 Np3 P5 77.8(6) . . ?
C42 Np3 C34 131.6(7) . . ?
C42 Np3 C35 124.7(7) . . ?
C42 Np3 C36 96.4(7) . . ?
C42 Np3 P6 54.4(5) . . ?
C42 Np3 C44 49.4(7) . . ?
C43 Np3 P5 79.1(5) . . ?
C43 Np3 C34 121.9(7) . . ?
C43 Np3 C35 133.4(7) . . ?
C43 Np3 C36 109.9(7) . . ?
C43 Np3 P6 54.0(5) . . ?
C43 Np3 C41 48.8(7) . . ?
C43 Np3 C42 29.2(6) . . ?
C43 Np3 C44 28.6(6) . . ?
C44 Np3 P5 105.3(5) . . ?
C44 Np3 C34 132.4(7) . . ?
C44 Np3 C35 156.8(7) . . ?
C44 Np3 C36 138.3(7) . . ?
C44 Np3 P6 35.5(5) . . ?
Cl7 Np4 P7 110.6(3) . . ?
Cl7 Np4 C49 132.2(6) . . ?
Cl7 Np4 C50 112.7(6) . . ?
Cl7 Np4 C51 85.1(6) . . ?
Cl7 Np4 C52 81.7(6) . . ?
Cl7 Np4 P8 124.9(3) . . ?
Cl7 Np4 C57 126.6(7) . . ?
Cl7 Np4 C58 99.0(6) . . ?
Cl7 Np4 C59 79.1(6) . . ?
Cl7 Np4 C60 89.6(6) . . ?
Cl8 Np4 Cl7 91.9(3) . . ?
Cl8 Np4 P7 82.4(3) . . ?
Cl8 Np4 C49 107.5(6) . . ?
Cl8 Np4 C50 135.2(6) . . ?
Cl8 Np4 C51 131.2(6) . . ?
Cl8 Np4 C52 103.0(6) . . ?
Cl8 Np4 P8 121.3(3) . . ?
Cl8 Np4 C57 86.0(6) . . ?
Cl8 Np4 C58 79.2(6) . . ?
Cl8 Np4 C59 100.7(6) . . ?
Cl8 Np4 C60 127.3(6) . . ?
C49 Np4 P7 35.3(5) . . ?
C49 Np4 C50 29.0(6) . . ?
C49 Np4 C51 49.1(8) . . ?
C49 Np4 C52 51.8(8) . . ?
C49 Np4 P8 81.6(6) . . ?
C49 Np4 C58 127.0(8) . . ?
C49 Np4 C59 135.5(8) . . ?
C49 Np4 C60 109.9(6) . . ?
C50 Np4 P7 54.6(6) . . ?
C50 Np4 C51 29.5(6) . . ?
C50 Np4 C52 49.1(8) . . ?
C50 Np4 P8 75.1(6) . . ?
C50 Np4 C58 128.8(9) . . ?
C50 Np4 C59 119.7(8) . . ?
C50 Np4 C60 91.1(8) . . ?
C51 Np4 P7 54.1(6) . . ?
C51 Np4 C52 28.3(6) . . ?
C51 Np4 P8 99.2(6) . . ?
C51 Np4 C58 149.4(8) . . ?
C51 Np4 C59 126.1(8) . . ?
C51 Np4 C60 101.5(8) . . ?
C52 Np4 P7 35.1(5) . . ?
C52 Np4 P8 124.1(6) . . ?
C52 Np4 C58 177.7(8) . . ?
C52 Np4 C59 149.8(8) . . ?
P8 Np4 P7 116.0(3) . . ?
C57 Np4 P7 121.8(7) . . ?
C57 Np4 C49 98.6(8) . . ?
C57 Np4 C50 105.3(8) . . ?
C57 Np4 C51 133.2(8) . . ?
C57 Np4 C52 150.4(8) . . ?
C57 Np4 P8 36.0(5) . . ?
C57 Np4 C58 28.4(6) . . ?
C57 Np4 C59 49.4(8) . . ?
C57 Np4 C60 53.0(8) . . ?
C58 Np4 P7 145.5(6) . . ?
C58 Np4 P8 53.8(6) . . ?
C58 Np4 C59 29.0(6) . . ?
C59 Np4 P7 169.8(7) . . ?
C59 Np4 P8 54.2(6) . . ?
C60 Np4 P7 144.5(6) . . ?
C60 Np4 C52 129.3(8) . . ?
C60 Np4 P8 35.5(5) . . ?
C60 Np4 C58 48.6(7) . . ?
C60 Np4 C59 28.5(6) . . ?
Np4 K3 K4 76.73(15) . 1_655 ?
Cl5 K3 Np4 96.3(2) 1_455 . ?
Cl5 K3 K4 123.5(3) 1_455 1_655 ?
Cl5 K3 Cl7 115.0(3) 1_455 . ?
Cl5 K3 Cl8 80.6(3) 1_455 . ?
Cl6 K3 Np4 118.6(3) . . ?
Cl6 K3 K4 42.3(2) . 1_655 ?
Cl6 K3 Cl5 110.2(3) . 1_455 ?
Cl6 K3 Cl7 80.7(3) . . ?
Cl6 K3 Cl8 156.6(3) . . ?
Cl7 K3 Np4 38.13(18) . . ?
Cl7 K3 K4 38.6(2) . 1_655 ?
Cl7 K3 Cl8 76.0(3) . . ?
Cl8 K3 Np4 38.13(17) . . ?
Cl8 K3 K4 114.4(3) . 1_655 ?
O3 K3 Np4 118.1(6) . . ?
O3 K3 K4 142.5(6) . 1_655 ?
O3 K3 Cl5 90.6(6) . 1_455 ?
O3 K3 Cl6 115.9(6) . . ?
O3 K3 Cl7 143.5(6) . . ?
O3 K3 Cl8 83.7(6) . . ?
O3 K3 O4 61.8(7) . . ?
O4 K3 Np4 98.7(6) . . ?
O4 K3 K4 82.7(5) . 1_655 ?
O4 K3 Cl5 152.3(6) . 1_455 ?
O4 K3 Cl6 82.5(6) . . ?
O4 K3 Cl7 90.8(6) . . ?
O4 K3 Cl8 97.3(6) . . ?
Np3 K4 K3 77.78(16) 1_455 1_455 ?
Cl5 K4 Np3 41.70(18) 1_455 1_455 ?
Cl5 K4 K3 113.5(3) 1_455 1_455 ?
Cl5 K4 Cl6 73.6(3) 1_455 1_455 ?
Cl5 K4 P6 71.5(3) 1_455 1_455 ?
Cl5 K4 P7 97.4(3) 1_455 . ?
Cl6 K4 Np3 41.71(18) 1_455 1_455 ?
Cl6 K4 K3 39.9(2) 1_455 1_455 ?
Cl6 K4 P6 71.7(3) 1_455 1_455 ?
Cl6 K4 P7 165.1(4) 1_455 . ?
Cl7 K4 Np3 113.0(3) 1_455 1_455 ?
Cl7 K4 K3 40.2(2) 1_455 1_455 ?
Cl7 K4 Cl5 153.2(4) 1_455 1_455 ?
Cl7 K4 Cl6 79.9(3) 1_455 1_455 ?
Cl7 K4 Cl8 116.1(4) 1_455 . ?
Cl7 K4 P6 96.4(3) 1_455 1_455 ?
Cl7 K4 P7 107.5(3) 1_455 . ?
Cl8 K4 Np3 119.1(3) . 1_455 ?
Cl8 K4 K3 123.5(3) . 1_455 ?
Cl8 K4 Cl5 81.1(3) . 1_455 ?
Cl8 K4 Cl6 118.4(4) . 1_455 ?
Cl8 K4 P6 146.9(3) . 1_455 ?
Cl8 K4 P7 70.6(3) . . ?
P6 K4 Np3 45.60(18) 1_455 1_455 ?
P6 K4 K3 85.3(2) 1_455 1_455 ?
P6 K4 P7 94.4(3) 1_455 . ?
P7 K4 Np3 124.2(3) . 1_455 ?
P7 K4 K3 147.0(3) . 1_455 ?
Np3 Cl5 K3 156.1(4) . 1_655 ?
Np3 Cl5 K4 86.4(3) . 1_655 ?
K3 Cl5 K4 98.2(3) 1_655 1_655 ?
Np3 Cl6 K3 147.7(4) . . ?
Np3 Cl6 K4 85.1(3) . 1_655 ?
K3 Cl6 K4 97.8(3) . 1_655 ?
Np4 Cl7 K3 95.9(3) . . ?
Np4 Cl7 K4 162.9(4) . 1_655 ?
K4 Cl7 K3 101.2(3) 1_655 . ?
Np4 Cl8 K3 95.6(3) . . ?
Np4 Cl8 K4 111.2(3) . . ?
K4 Cl8 K3 100.1(3) . . ?
C33 P5 Np3 67.7(11) . . ?
C33 P5 C36 89.6(11) . . ?
C36 P5 Np3 68.5(11) . . ?
P5 C33 Np3 76.6(10) . . ?
C34 C33 Np3 77.2(18) . . ?
C34 C33 P5 112.5(16) . . ?
C34 C33 C37 124(2) . . ?
C37 C33 Np3 115(2) . . ?
C37 C33 P5 123.6(19) . . ?
C33 C34 Np3 74.2(17) . . ?
C33 C34 C35 112.8(19) . . ?
C33 C34 C38 123(2) . . ?
C35 C34 Np3 75.8(17) . . ?
C35 C34 C38 124(2) . . ?
C38 C34 Np3 122(2) . . ?
C34 C35 Np3 75.0(16) . . ?
C34 C35 C39 125(2) . . ?
C36 C35 Np3 74.9(18) . . ?
C36 C35 C34 112.2(19) . . ?
C36 C35 C39 123(2) . . ?
C39 C35 Np3 121(2) . . ?
P5 C36 Np3 75.8(10) . . ?
C35 C36 Np3 76.7(18) . . ?
C35 C36 P5 112.8(16) . . ?
C35 C36 C40 125(2) . . ?
C40 C36 Np3 115(2) . . ?
C40 C36 P5 122.6(19) . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Np3 P6 K4 79.1(3) . 1_655 ?
C41 P6 Np3 67.7(11) . . ?
C41 P6 K4 121.0(11) . 1_655 ?
C41 P6 C44 89.8(12) . . ?
C44 P6 Np3 67.9(11) . . ?
C44 P6 K4 121.2(11) . 1_655 ?
P6 C41 Np3 76.9(10) . . ?
C42 C41 Np3 75.7(18) . . ?
C42 C41 P6 113.1(17) . . ?
C42 C41 C45 124(2) . . ?
C45 C41 Np3 116(2) . . ?
C45 C41 P6 123(2) . . ?
C41 C42 Np3 75.7(19) . . ?
C41 C42 C43 112(2) . . ?
C41 C42 C46 123(2) . . ?
C43 C42 Np3 75.3(17) . . ?
C43 C42 C46 125(2) . . ?
C46 C42 Np3 122(2) . . ?
C42 C43 Np3 75.5(17) . . ?
C42 C43 C47 124(2) . . ?
C44 C43 Np3 76.1(18) . . ?
C44 C43 C42 114(2) . . ?
C44 C43 C47 123(2) . . ?
C47 C43 Np3 120(2) . . ?
P6 C44 Np3 76.6(10) . . ?
C43 C44 Np3 75.3(17) . . ?
C43 C44 P6 111.7(17) . . ?
C43 C44 C48 124(2) . . ?
C48 C44 Np3 118(2) . . ?
C48 C44 P6 124(2) . . ?
C41 C45 H45A 109.5 . . ?
C41 C45 H45B 109.5 . . ?
C41 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C46 H46A 109.5 . . ?
C42 C46 H46B 109.5 . . ?
C42 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Np4 P7 K4 95.8(3) . . ?
C49 P7 Np4 66.2(12) . . ?
C49 P7 K4 134.3(11) . . ?
C49 P7 C52 88.6(12) . . ?
C52 P7 Np4 67.9(13) . . ?
C52 P7 K4 124.6(11) . . ?
P7 C49 Np4 78.6(12) . . ?
C50 C49 Np4 76(2) . . ?
C50 C49 P7 114.2(18) . . ?
C50 C49 C53 124(2) . . ?
C53 C49 Np4 120(2) . . ?
C53 C49 P7 121(2) . . ?
C49 C50 Np4 75(2) . . ?
C49 C50 C51 111(2) . . ?
C49 C50 C54 125(2) . . ?
C51 C50 Np4 76(2) . . ?
C51 C50 C54 123(2) . . ?
C54 C50 Np4 127(2) . . ?
C50 C51 Np4 75(2) . . ?
C50 C51 C55 123(2) . . ?
C52 C51 Np4 77(2) . . ?
C52 C51 C50 113(2) . . ?
C52 C51 C55 124(2) . . ?
C55 C51 Np4 118(2) . . ?
P7 C52 Np4 77.0(12) . . ?
C51 C52 Np4 75(2) . . ?
C51 C52 P7 113.6(18) . . ?
C51 C52 C56 124(2) . . ?
C56 C52 Np4 119(3) . . ?
C56 C52 P7 122(2) . . ?
C49 C53 H53A 109.5 . . ?
C49 C53 H53B 109.5 . . ?
C49 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C50 C54 H54A 109.5 . . ?
C50 C54 H54B 109.5 . . ?
C50 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C51 C55 H55A 109.5 . . ?
C51 C55 H55B 109.5 . . ?
C51 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C52 C56 H56A 109.5 . . ?
C52 C56 H56B 109.5 . . ?
C52 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C57 P8 Np4 67.3(13) . . ?
C60 P8 Np4 69.9(12) . . ?
C60 P8 C57 90.6(13) . . ?
P8 C57 Np4 76.8(12) . . ?
C58 C57 Np4 80(2) . . ?
C58 C57 P8 111.9(18) . . ?
C58 C57 C61 125(2) . . ?
C61 C57 Np4 118(3) . . ?
C61 C57 P8 123(2) . . ?
C57 C58 Np4 72(2) . . ?
C57 C58 C59 113(2) . . ?
C57 C58 C62 123(2) . . ?
C59 C58 Np4 76(2) . . ?
C59 C58 C62 124(3) . . ?
C62 C58 Np4 121(2) . . ?
C58 C59 Np4 75(2) . . ?
C58 C59 C63 125(2) . . ?
C60 C59 Np4 75(2) . . ?
C60 C59 C58 111(2) . . ?
C60 C59 C63 123(2) . . ?
C63 C59 Np4 124(3) . . ?
P8 C60 Np4 74.6(11) . . ?
C59 C60 Np4 77(2) . . ?
C59 C60 P8 112.2(18) . . ?
C59 C60 C64 122(2) . . ?
C64 C60 Np4 115(2) . . ?
C64 C60 P8 125(2) . . ?
C57 C61 H61A 109.5 . . ?
C57 C61 H61B 109.5 . . ?
C57 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C58 C62 H62A 109.5 . . ?
C58 C62 H62B 109.5 . . ?
C58 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C59 C63 H63A 109.5 . . ?
C59 C63 H63B 109.5 . . ?
C59 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C60 C64 H64A 109.5 . . ?
C60 C64 H64B 109.5 . . ?
C60 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C69 O3 K3 116(2) . . ?
C70 O3 K3 116.2(19) . . ?
C70 O3 C69 111(3) . . ?
C71 O4 K3 109(2) . . ?
C71 O4 C72 109(3) . . ?
C72 O4 K3 118(2) . . ?
O3 C69 H69A 109.5 . . ?
O3 C69 H69B 109.5 . . ?
O3 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O3 C70 H70A 109.8 . . ?
O3 C70 H70B 109.8 . . ?
O3 C70 C71 110(3) . . ?
H70A C70 H70B 108.2 . . ?
C71 C70 H70A 109.8 . . ?
C71 C70 H70B 109.8 . . ?
O4 C71 C70 109(3) . . ?
O4 C71 H71A 109.8 . . ?
O4 C71 H71B 109.8 . . ?
C70 C71 H71A 109.8 . . ?
C70 C71 H71B 109.8 . . ?
H71A C71 H71B 108.3 . . ?
O4 C72 H72A 109.5 . . ?
O4 C72 H72B 109.5 . . ?
O4 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?

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
Np1 P1 C1 C2 70(2) . . . . ?
Np1 P1 C1 C5 -111(3) . . . . ?
Np1 P1 C4 C3 -69(2) . . . . ?
Np1 P1 C4 C8 111(3) . . . . ?
Np1 C1 C2 C3 65(2) . . . . ?
Np1 C1 C2 C6 -115(3) . . . . ?
Np1 C2 C3 C4 67(2) . . . . ?
Np1 C2 C3 C7 -117(3) . . . . ?
Np1 C3 C4 P1 68.5(18) . . . . ?
Np1 C3 C4 C8 -112(3) . . . . ?
Np1 P2 C9 C10 -70(2) . . . . ?
Np1 P2 C9 C13 115(3) . . . . ?
Np1 P2 C12 C11 67(2) . . . . ?
Np1 P2 C12 C16 -115(3) . . . . ?
Np1 C9 C10 C11 -66(2) . . . . ?
Np1 C9 C10 C14 117(3) . . . . ?
Np1 C10 C11 C12 -68(2) . . . . ?
Np1 C10 C11 C15 117(3) . . . . ?
Np1 C11 C12 P2 -68.1(18) . . . . ?
Np1 C11 C12 C16 114(3) . . . . ?
Np2 P3A C17A C18A -66(4) . . . . ?
Np2 P3A C17A C21A 122(5) . . . . ?
Np2 P3A C20A C19A 65(6) . . . . ?
Np2 P3A C20A C24A -115(8) . . . . ?
Np2 C17A C18A C19A -70(5) . . . . ?
Np2 C17A C18A C22A 114(6) . . . . ?
Np2 C18A C19A C20A -70(6) . . . . ?
Np2 C18A C19A C23A 119(6) . . . . ?
Np2 C19A C20A P3A -68(5) . . . . ?
Np2 C19A C20A C24A 112(9) . . . . ?
Np2 P4A C25A C26A -72(5) . . . . ?
Np2 P4A C25A C29A 114(5) . . . . ?
Np2 P4A C28A C27A 70(6) . . . . ?
Np2 P4A C28A C32A -110(7) . . . . ?
Np2 C25A C26A C27A -67(6) . . . . ?
Np2 C25A C26A C30A 121(8) . . . . ?
Np2 C26A C27A C28A -64(6) . . . . ?
Np2 C26A C27A C31A 116(7) . . . . ?
Np2 C27A C28A P4A -68(4) . . . . ?
Np2 C27A C28A C32A 112(7) . . . . ?
Np2 P3B C17B C18B 64(9) . . . . ?
Np2 P3B C17B C21B -114(11) . . . . ?
Np2 P3B C20B C19B -73(13) . . . . ?
Np2 P3B C20B C24B 111(16) . . . . ?
Np2 C17B C18B C19B 64(9) . . . . ?
Np2 C17B C18B C22B -121(12) . . . . ?
Np2 C18B C19B C20B 67(12) . . . . ?
Np2 C18B C19B C23B -119(11) . . . . ?
Np2 C19B C20B P3B 76(11) . . . . ?
Np2 C19B C20B C24B -109(18) . . . . ?
Np2 P4B C25B C26B -64(12) . . . . ?
Np2 P4B C25B C29B 121(15) . . . . ?
Np2 P4B C28B C27B 62(10) . . . . ?
Np2 P4B C28B C32B -101(11) . . . . ?
Np2 C25B C26B C27B -71(12) . . . . ?
Np2 C25B C26B C30B 116(15) . . . . ?
Np2 C26B C27B C28B -75(11) . . . . ?
Np2 C26B C27B C31B 119(14) . . . . ?
Np2 C27B C28B P4B -67(7) . . . . ?
Np2 C27B C28B C32B 96(11) . . . . ?
K1 P2 C9 Np1 -61.1(7) . . . . ?
K1 P2 C9 C10 -131(2) . . . . ?
K1 P2 C9 C13 54(3) . . . . ?
K1 P2 C12 Np1 58.9(8) . . . . ?
K1 P2 C12 C11 126(2) . . . . ?
K1 P2 C12 C16 -56(3) . . . . ?
K1 P3A C17A Np2 -83.6(13) . . . . ?
K1 P3A C17A C18A -150(4) . . . . ?
K1 P3A C17A C21A 39(6) . . . . ?
K1 P3A C20A Np2 78(3) . . . . ?
K1 P3A C20A C19A 143(4) . . . . ?
K1 P3A C20A C24A -36(10) . . . . ?
K2 O1 C66 C67 -42(3) . . . . ?
K2 O2 C67 C66 -58(3) . . . . ?
P1 C1 C2 Np1 -69.7(17) . . . . ?
P1 C1 C2 C3 -5(4) . . . . ?
P1 C1 C2 C6 175(2) . . . . ?
C1 P1 C4 Np1 66.5(11) . . . . ?
C1 P1 C4 C3 -2(3) . . . . ?
C1 P1 C4 C8 178(3) . . . . ?
C1 C2 C3 Np1 -65(2) . . . . ?
C1 C2 C3 C4 3(4) . . . . ?
C1 C2 C3 C7 179(3) . . . . ?
C2 C3 C4 Np1 -68(2) . . . . ?
C2 C3 C4 P1 0(4) . . . . ?
C2 C3 C4 C8 180(3) . . . . ?
C4 P1 C1 Np1 -66.5(11) . . . . ?
C4 P1 C1 C2 4(3) . . . . ?
C4 P1 C1 C5 -178(3) . . . . ?
C5 C1 C2 Np1 112(3) . . . . ?
C5 C1 C2 C3 177(3) . . . . ?
C5 C1 C2 C6 -3(5) . . . . ?
C6 C2 C3 Np1 116(3) . . . . ?
C6 C2 C3 C4 -177(3) . . . . ?
C6 C2 C3 C7 -1(5) . . . . ?
C7 C3 C4 Np1 116(3) . . . . ?
C7 C3 C4 P1 -176(3) . . . . ?
C7 C3 C4 C8 4(5) . . . . ?
P2 C9 C10 Np1 69.9(19) . . . . ?
P2 C9 C10 C11 4(4) . . . . ?
P2 C9 C10 C14 -173(3) . . . . ?
C9 P2 C12 Np1 -65.6(12) . . . . ?
C9 P2 C12 C11 2(3) . . . . ?
C9 P2 C12 C16 180(3) . . . . ?
C9 C10 C11 Np1 66(2) . . . . ?
C9 C10 C11 C12 -3(4) . . . . ?
C9 C10 C11 C15 -177(3) . . . . ?
C10 C11 C12 Np1 68(2) . . . . ?
C10 C11 C12 P2 0(4) . . . . ?
C10 C11 C12 C16 -178(3) . . . . ?
C12 P2 C9 Np1 66.5(11) . . . . ?
C12 P2 C9 C10 -3(3) . . . . ?
C12 P2 C9 C13 -178(3) . . . . ?
C13 C9 C10 Np1 -116(3) . . . . ?
C13 C9 C10 C11 179(3) . . . . ?
C13 C9 C10 C14 2(5) . . . . ?
C14 C10 C11 Np1 -117(3) . . . . ?
C14 C10 C11 C12 174(3) . . . . ?
C14 C10 C11 C15 0(5) . . . . ?
C15 C11 C12 Np1 -117(3) . . . . ?
C15 C11 C12 P2 175(2) . . . . ?
C15 C11 C12 C16 -3(5) . . . . ?
O1 C66 C67 O2 70(4) . . . . ?
C65 O1 C66 C67 -175(3) . . . . ?
C68 O2 C67 C66 172(3) . . . . ?
P3A C17A C18A Np2 69(3) . . . . ?
P3A C17A C18A C19A -1(7) . . . . ?
P3A C17A C18A C22A -177(5) . . . . ?
C17A P3A C20A Np2 -65(2) . . . . ?
C17A P3A C20A C19A 1(7) . . . . ?
C17A P3A C20A C24A -179(8) . . . . ?
C17A C18A C19A Np2 71(4) . . . . ?
C17A C18A C19A C20A 1(9) . . . . ?
C17A C18A C19A C23A -170(6) . . . . ?
C18A C19A C20A Np2 67(5) . . . . ?
C18A C19A C20A P3A -1(9) . . . . ?
C18A C19A C20A C24A 179(7) . . . . ?
C20A P3A C17A Np2 66(3) . . . . ?
C20A P3A C17A C18A 0(6) . . . . ?
C20A P3A C17A C21A -172(6) . . . . ?
C21A C17A C18A Np2 -119(5) . . . . ?
C21A C17A C18A C19A 171(6) . . . . ?
C21A C17A C18A C22A -5(9) . . . . ?
C22A C18A C19A Np2 -113(6) . . . . ?
C22A C18A C19A C20A 177(7) . . . . ?
C22A C18A C19A C23A 6(10) . . . . ?
C23A C19A C20A Np2 -122(6) . . . . ?
C23A C19A C20A P3A 171(5) . . . . ?
C23A C19A C20A C24A -9(13) . . . . ?
P4A C25A C26A Np2 71(4) . . . . ?
P4A C25A C26A C27A 4(8) . . . . ?
P4A C25A C26A C30A -169(6) . . . . ?
C25A P4A C28A Np2 -65(2) . . . . ?
C25A P4A C28A C27A 4(6) . . . . ?
C25A P4A C28A C32A -175(7) . . . . ?
C25A C26A C27A Np2 64(6) . . . . ?
C25A C26A C27A C28A 0(10) . . . . ?
C25A C26A C27A C31A 180(7) . . . . ?
C26A C27A C28A Np2 64(6) . . . . ?
C26A C27A C28A P4A -3(9) . . . . ?
C26A C27A C28A C32A 177(7) . . . . ?
C28A P4A C25A Np2 67(3) . . . . ?
C28A P4A C25A C26A -5(6) . . . . ?
C28A P4A C25A C29A -179(6) . . . . ?
C29A C25A C26A Np2 -115(6) . . . . ?
C29A C25A C26A C27A 178(6) . . . . ?
C29A C25A C26A C30A 5(11) . . . . ?
C30A C26A C27A Np2 -124(7) . . . . ?
C30A C26A C27A C28A 172(7) . . . . ?
C30A C26A C27A C31A -8(12) . . . . ?
C31A C27A C28A Np2 -115(7) . . . . ?
C31A C27A C28A P4A 177(6) . . . . ?
C31A C27A C28A C32A -3(12) . . . . ?
P3B C17B C18B Np2 -65(7) . . . . ?
P3B C17B C18B C19B -1(14) . . . . ?
P3B C17B C18B C22B 174(10) . . . . ?
C17B P3B C20B Np2 70(5) . . . . ?
C17B P3B C20B C19B -3(14) . . . . ?
C17B P3B C20B C24B -179(16) . . . . ?
C17B C18B C19B Np2 -69(9) . . . . ?
C17B C18B C19B C20B -2(17) . . . . ?
C17B C18B C19B C23B 171(11) . . . . ?
C18B C19B C20B Np2 -72(10) . . . . ?
C18B C19B C20B P3B 4(19) . . . . ?
C18B C19B C20B C24B 179(15) . . . . ?
C20B P3B C17B Np2 -62(7) . . . . ?
C20B P3B C17B C18B 2(12) . . . . ?
C20B P3B C17B C21B -176(13) . . . . ?
C21B C17B C18B Np2 114(12) . . . . ?
C21B C17B C18B C19B 178(12) . . . . ?
C21B C17B C18B C22B -8(20) . . . . ?
C22B C18B C19B Np2 116(11) . . . . ?
C22B C18B C19B C20B -177(14) . . . . ?
C22B C18B C19B C23B -3(19) . . . . ?
C23B C19B C20B Np2 114(12) . . . . ?
C23B C19B C20B P3B -170(10) . . . . ?
C23B C19B C20B C24B 5(26) . . . . ?
P4B C25B C26B Np2 69(11) . . . . ?
P4B C25B C26B C27B -3(19) . . . . ?
P4B C25B C26B C30B -176(13) . . . . ?
C25B P4B C28B Np2 -65(7) . . . . ?
C25B P4B C28B C27B -3(12) . . . . ?
C25B P4B C28B C32B -166(12) . . . . ?
C25B C26B C27B Np2 75(12) . . . . ?
C25B C26B C27B C28B 0(19) . . . . ?
C25B C26B C27B C31B -167(16) . . . . ?
C26B C27B C28B Np2 69(12) . . . . ?
C26B C27B C28B P4B 3(16) . . . . ?
C26B C27B C28B C32B 166(14) . . . . ?
C28B P4B C25B Np2 67(5) . . . . ?
C28B P4B C25B C26B 3(14) . . . . ?
C28B P4B C25B C29B -172(15) . . . . ?
C29B C25B C26B Np2 -116(17) . . . . ?
C29B C25B C26B C27B 173(16) . . . . ?
C29B C25B C26B C30B 0(27) . . . . ?
C30B C26B C27B Np2 -112(15) . . . . ?
C30B C26B C27B C28B 173(15) . . . . ?
C30B C26B C27B C31B 7(24) . . . . ?
C31B C27B C28B Np2 -124(14) . . . . ?
C31B C27B C28B P4B 169(12) . . . . ?
C31B C27B C28B C32B -28(21) . . . . ?
Np3 P5 C33 C34 -70(2) . . . . ?
Np3 P5 C33 C37 112(3) . . . . ?
Np3 P5 C36 C35 69(2) . . . . ?
Np3 P5 C36 C40 -111(3) . . . . ?
Np3 C33 C34 C35 -67(2) . . . . ?
Np3 C33 C34 C38 118(3) . . . . ?
Np3 C34 C35 C36 -66(3) . . . . ?
Np3 C34 C35 C39 117(3) . . . . ?
Np3 C35 C36 P5 -68.1(18) . . . . ?
Np3 C35 C36 C40 112(3) . . . . ?
Np3 P6 C41 C42 68(2) . . . . ?
Np3 P6 C41 C45 -112(3) . . . . ?
Np3 P6 C44 C43 -68(2) . . . . ?
Np3 P6 C44 C48 115(3) . . . . ?
Np3 C41 C42 C43 67(2) . . . . ?
Np3 C41 C42 C46 -120(3) . . . . ?
Np3 C42 C43 C44 67(3) . . . . ?
Np3 C42 C43 C47 -116(3) . . . . ?
Np3 C43 C44 P6 68.7(18) . . . . ?
Np3 C43 C44 C48 -114(3) . . . . ?
Np4 P7 C49 C50 -69(3) . . . . ?
Np4 P7 C49 C53 119(3) . . . . ?
Np4 P7 C52 C51 66(3) . . . . ?
Np4 P7 C52 C56 -117(3) . . . . ?
Np4 C49 C50 C51 -68(3) . . . . ?
Np4 C49 C50 C54 124(4) . . . . ?
Np4 C50 C51 C52 -69(3) . . . . ?
Np4 C50 C51 C55 114(4) . . . . ?
Np4 C51 C52 P7 -68(2) . . . . ?
Np4 C51 C52 C56 115(4) . . . . ?
Np4 P8 C57 C58 -73(3) . . . . ?
Np4 P8 C57 C61 115(4) . . . . ?
Np4 P8 C60 C59 68(3) . . . . ?
Np4 P8 C60 C64 -110(3) . . . . ?
Np4 C57 C58 C59 -65(3) . . . . ?
Np4 C57 C58 C62 115(4) . . . . ?
Np4 C58 C59 C60 -67(3) . . . . ?
Np4 C58 C59 C63 122(4) . . . . ?
Np4 C59 C60 P8 -67(2) . . . . ?
Np4 C59 C60 C64 111(4) . . . . ?
K3 O3 C70 C71 39(4) . . . . ?
K3 O4 C71 C70 57(3) . . . . ?
K4 P6 C41 Np3 61.0(8) 1_655 . . . ?
K4 P6 C41 C42 129(2) 1_655 . . . ?
K4 P6 C41 C45 -52(3) 1_655 . . . ?
K4 P6 C44 Np3 -61.0(8) 1_655 . . . ?
K4 P6 C44 C43 -129(2) 1_655 . . . ?
K4 P6 C44 C48 54(3) 1_655 . . . ?
K4 P7 C49 Np4 -73.9(12) . . . . ?
K4 P7 C49 C50 -143(2) . . . . ?
K4 P7 C49 C53 45(4) . . . . ?
K4 P7 C52 Np4 81.5(10) . . . . ?
K4 P7 C52 C51 148(3) . . . . ?
K4 P7 C52 C56 -35(4) . . . . ?
P5 C33 C34 Np3 69.4(18) . . . . ?
P5 C33 C34 C35 3(4) . . . . ?
P5 C33 C34 C38 -173(2) . . . . ?
C33 P5 C36 Np3 -66.1(11) . . . . ?
C33 P5 C36 C35 3(3) . . . . ?
C33 P5 C36 C40 -177(3) . . . . ?
C33 C34 C35 Np3 66(2) . . . . ?
C33 C34 C35 C36 -1(4) . . . . ?
C33 C34 C35 C39 -177(3) . . . . ?
C34 C35 C36 Np3 66(2) . . . . ?
C34 C35 C36 P5 -2(4) . . . . ?
C34 C35 C36 C40 178(3) . . . . ?
C36 P5 C33 Np3 66.8(12) . . . . ?
C36 P5 C33 C34 -3(3) . . . . ?
C36 P5 C33 C37 178(3) . . . . ?
C37 C33 C34 Np3 -112(3) . . . . ?
C37 C33 C34 C35 -179(3) . . . . ?
C37 C33 C34 C38 6(5) . . . . ?
C38 C34 C35 Np3 -119(3) . . . . ?
C38 C34 C35 C36 175(3) . . . . ?
C38 C34 C35 C39 -2(5) . . . . ?
C39 C35 C36 Np3 -117(3) . . . . ?
C39 C35 C36 P5 175(3) . . . . ?
C39 C35 C36 C40 -5(5) . . . . ?
P6 C41 C42 Np3 -68.7(19) . . . . ?
P6 C41 C42 C43 -1(4) . . . . ?
P6 C41 C42 C46 172(2) . . . . ?
C41 P6 C44 Np3 65.9(12) . . . . ?
C41 P6 C44 C43 -2(3) . . . . ?
C41 P6 C44 C48 -179(3) . . . . ?
C41 C42 C43 Np3 -68(3) . . . . ?
C41 C42 C43 C44 0(4) . . . . ?
C41 C42 C43 C47 176(3) . . . . ?
C42 C43 C44 Np3 -67(2) . . . . ?
C42 C43 C44 P6 2(4) . . . . ?
C42 C43 C44 C48 179(3) . . . . ?
C44 P6 C41 Np3 -66.1(12) . . . . ?
C44 P6 C41 C42 2(3) . . . . ?
C44 P6 C41 C45 -179(3) . . . . ?
C45 C41 C42 Np3 112(3) . . . . ?
C45 C41 C42 C43 179(3) . . . . ?
C45 C41 C42 C46 -8(5) . . . . ?
C46 C42 C43 Np3 119(3) . . . . ?
C46 C42 C43 C44 -173(3) . . . . ?
C46 C42 C43 C47 3(5) . . . . ?
C47 C43 C44 Np3 117(3) . . . . ?
C47 C43 C44 P6 -175(2) . . . . ?
C47 C43 C44 C48 3(5) . . . . ?
P7 C49 C50 Np4 70(2) . . . . ?
P7 C49 C50 C51 2(4) . . . . ?
P7 C49 C50 C54 -165(3) . . . . ?
C49 P7 C52 Np4 -64.8(13) . . . . ?
C49 P7 C52 C51 2(3) . . . . ?
C49 P7 C52 C56 179(4) . . . . ?
C49 C50 C51 Np4 68(3) . . . . ?
C49 C50 C51 C52 -1(5) . . . . ?
C49 C50 C51 C55 -179(4) . . . . ?
C50 C51 C52 Np4 67(3) . . . . ?
C50 C51 C52 P7 -1(5) . . . . ?
C50 C51 C52 C56 -177(4) . . . . ?
C52 P7 C49 Np4 66.4(14) . . . . ?
C52 P7 C49 C50 -2(3) . . . . ?
C52 P7 C49 C53 -175(3) . . . . ?
C53 C49 C50 Np4 -117(4) . . . . ?
C53 C49 C50 C51 175(3) . . . . ?
C53 C49 C50 C54 7(6) . . . . ?
C54 C50 C51 Np4 -125(4) . . . . ?
C54 C50 C51 C52 167(4) . . . . ?
C54 C50 C51 C55 -11(6) . . . . ?
C55 C51 C52 Np4 -115(4) . . . . ?
C55 C51 C52 P7 177(3) . . . . ?
C55 C51 C52 C56 0(6) . . . . ?
P8 C57 C58 Np4 71(2) . . . . ?
P8 C57 C58 C59 6(5) . . . . ?
P8 C57 C58 C62 -174(3) . . . . ?
C57 P8 C60 Np4 -65.4(14) . . . . ?
C57 P8 C60 C59 3(3) . . . . ?
C57 P8 C60 C64 -175(4) . . . . ?
C57 C58 C59 Np4 63(3) . . . . ?
C57 C58 C59 C60 -4(5) . . . . ?
C57 C58 C59 C63 -175(4) . . . . ?
C58 C59 C60 Np4 67(3) . . . . ?
C58 C59 C60 P8 0(4) . . . . ?
C58 C59 C60 C64 178(4) . . . . ?
C60 P8 C57 Np4 67.8(14) . . . . ?
C60 P8 C57 C58 -5(3) . . . . ?
C60 P8 C57 C61 -177(4) . . . . ?
C61 C57 C58 Np4 -117(4) . . . . ?
C61 C57 C58 C59 178(4) . . . . ?
C61 C57 C58 C62 -2(7) . . . . ?
C62 C58 C59 Np4 -118(4) . . . . ?
C62 C58 C59 C60 176(4) . . . . ?
C62 C58 C59 C63 4(6) . . . . ?
C63 C59 C60 Np4 -121(4) . . . . ?
C63 C59 C60 P8 172(3) . . . . ?
C63 C59 C60 C64 -10(6) . . . . ?
O3 C70 C71 O4 -66(4) . . . . ?
C69 O3 C70 C71 175(3) . . . . ?
C72 O4 C71 C70 -172(3) . . . . ?


_olex2_exptl_crystal_mounting_method 
'From a glass microfibre into a quartz capillary, then sealed at both ends using capillary wax. The outside was then coated with Hard As Nails(TM) clear polish to provide shatter resistance.'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.87279
2 0.07218
3 0.05503

_twin_special_details            
;
Component 2 rotated by 10.5942° 
around [0.95 0.25 0.18] (reciprocal) or [1.00 -0.03 0.01] (direct)
Component 3 rotated by 12.3417° 
around [-0.52 -0.18 0.84] (reciprocal) or [-0.99 0.01 0.14] (direct)
;
_vrf_PLAT342_ms0711              
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.03977 Ang.
RESPONSE: There is a large amount of residual noise in the electron density map, 
due in part to contributions to reflections from unaccounted for from powder on
the mount and the capillary used to contain the sample. The validity of the model
is not impinged by this.
;
_vrf_THETM01_ms0711              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Data for the sample were weakly diffracting. The data were truncated 
to the reliably observable limit.
;
####################################################################### 
# 
# 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_ccapg6
_database_code_depnum_ccdc_archive 'CCDC 2193342'
loop_
_audit_author_name
_audit_author_address
'George Whitehead'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2022-07-28 deposited with the CCDC.	2022-10-28 downloaded from the CCDC.
;

_manchester_internal_validation_user GFSW

_refine_special_details          
'Disordered toluene was modelled as disordered over two positions. All disordered phenyl sp2 bonds were refined to have simlar 1,2- bond distances. Similar neighbour atomic displacement parameter and rigid bond restraints were applied to the disordered species on account of the close overlap of disordered species.'

_audit_creation_date             2022-07-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
conrad.goodwin@manchester.ac.uk
george.whitehead@manchester.ac.uk
bscott@lanl.gov
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H38 K P2 Pr, C7 H8'
_chemical_formula_sum            'C37 H46 K P2 Pr'
_chemical_formula_weight         732.69
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -2.4164 10.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   23.40830(18)
_cell_length_b                   10.04593(7)
_cell_length_c                   14.80861(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3482.37(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24664
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      79.4760
_cell_measurement_theta_min      3.7760
_shelx_estimated_absorpt_T_max   0.699
_shelx_estimated_absorpt_T_min   0.208
_exptl_absorpt_coefficient_mu    12.832
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.619
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.54a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1504
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.0548
1 0 0 0.0548
-1 1 -2 0.0723
1 -1 2 0.0723
-1 2 2 0.0150
1 -2 -2 0.0150

_exptl_crystal_preparation       'By MC.'
_exptl_crystal_recrystallization_method 'From toluene.'
_exptl_crystal_size_max          0.178
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31776
_diffrn_reflns_point_group_measured_fraction_full 0.933
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.067
_diffrn_reflns_theta_min         3.777
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -120.00 -31.00   0.50    1.00    --  -47.55 -61.00  94.00  178
  2  ω    -63.00  19.00   0.50    1.00    --  -47.55  61.00-127.00  164
  3  ω     23.00  59.00   0.50    1.00    --   47.55 -61.00  94.00   72
  4  ω   -143.00-118.00   0.50    2.00    --  -91.75 -61.00  94.00   50
  5  ω    -69.00 -44.00   0.50    2.00    --  -91.75  61.00-127.00   50
  6  ω     97.00 178.00   0.50    2.00    --  113.25  61.00-127.00  162
  7  ω     42.00  68.00   0.50    2.00    --  113.25 -61.00  94.00   52
  8  ω    -17.00  27.00   0.50    1.00    --  -47.55  19.00   0.00   88
  9  ω   -107.00 -74.00   0.50    1.00    --  -47.55-125.00-120.00   66
 10  ω    -51.00 -26.00   0.50    2.00    --  -91.75  45.00  30.00   50
 11  ω    -51.00 -22.00   0.50    2.00    --  -91.75  45.00   0.00   58
 12  ω     42.00  71.00   0.50    2.00    --  113.25 -61.00 120.00   58
 13  ω     42.00  68.00   0.50    2.00    --  113.25 -61.00-120.00   52
 14  ω    101.00 160.00   0.50    2.00    --  113.25  30.00-180.00  118
 15  ω    139.00 174.00   0.50    2.00    --  113.25 125.00  90.00   70
 16  ω     42.00  67.00   0.50    2.00    --  113.25 -61.00 150.00   50
 17  ω     43.00  68.00   0.50    2.00    --  113.25 -61.00 -60.00   50
 18  ω     43.00  70.00   0.50    2.00    --  113.25 -61.00-180.00   54
 19  ω    103.00 178.00   0.50    2.00    --  113.25  45.00   0.00  150
 20  ω    100.00 129.00   0.50    2.00    --  113.25  15.00 -30.00   58
 21  ω    135.00 178.00   0.50    2.00    --  113.25  15.00 -30.00   86
 22  ω     43.00  68.00   0.50    2.00    --  113.25 -77.00-180.00   50
 23  ω    142.00 168.00   0.50    2.00    --  113.25  15.00 150.00   52
 24  ω    109.00 134.00   0.50    2.00    --  113.25  45.00 -90.00   50
 25  ω     96.00 135.00   0.50    2.00    --  113.25 125.00  90.00   78
 26  ω     75.00 100.00   0.50    2.00    --  113.25 -77.00 120.00   50
 27  ω     48.00  96.00   0.50    2.00    --  113.25 -77.00  90.00   96
 28  ω    102.00 154.00   0.50    2.00    --  113.25  30.00  60.00  104
 29  ω     46.00  71.00   0.50    2.00    --  113.25 -61.00-150.00   50
 30  ω     42.00  67.00   0.50    2.00    --  113.25 -61.00 -90.00   50
 31  ω     60.00  85.00   0.50    2.00    --  113.25-125.00 -90.00   50
 32  ω     46.00  72.00   0.50    2.00    --  113.25 -77.00   0.00   52
 33  ω     80.00 105.00   0.50    2.00    --  113.25 -77.00   0.00   50
 34  ω     78.00 103.00   0.50    2.00    --  113.25 -77.00-120.00   50
 35  ω     51.00 104.00   0.50    2.00    --  113.25 -77.00  30.00  106
 36  ω     43.00  69.00   0.50    2.00    --  113.25-125.00-120.00   52
 37  ω     73.00 111.00   0.50    2.00    --  113.25-125.00-120.00   76
 38  ω    112.00 138.00   0.50    2.00    --  113.25  15.00 150.00   52
 39  ω     45.00  70.00   0.50    2.00    --  113.25 -61.00  30.00   50
 40  ω    111.00 139.00   0.50    2.00    --  113.25  77.00 -30.00   56
 41  ω     48.00 102.00   0.50    2.00    --  113.25-125.00 120.00  108
 42  ω     54.00  80.00   0.50    2.00    --  113.25 -94.00  30.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.794
_reflns_Friedel_fraction_full    0.860
_reflns_Friedel_fraction_max     0.862
_reflns_number_gt                6106
_reflns_number_total             6169
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.299
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.372(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         6169
_refine_ls_number_restraints     385
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0303
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0625P)²+1.2232P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0797

_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.62838
 0.37162
2. Restrained distances
 C36B-C35B \\sim C35B-C34B \\sim C34B-C33B \\sim C33B-C32B \\sim C37B-C32B
\\sim C37B-C36B \\sim C33A-
 C32A \\sim C37A-C32A \\sim C37A-C36A \\sim C36A-C35A \\sim C34A-C35A \\sim
C34A-C33A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C31A \\sim C32A \\sim C33A \\sim C34A \\sim C35A \\sim C36A \\sim C37A \\sim
C31B \\sim C32B \\sim C33B \\sim C34B \\sim C35B \\sim C36B \\sim C37B: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 C31A, C32A, C33A, C34A, C35A, C36A, C37A, C31B, C32B, C33B, C34B, C35B, C36B,
 C37B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C31B)=Sof(H31D)=Sof(H31E)=Sof(H31F)=Sof(C32B)=Sof(C33B)=Sof(H33B)=
 Sof(C34B)=Sof(H34B)=Sof(C35B)=Sof(H35B)=Sof(C36B)=Sof(H36B)=Sof(C37B)=
 Sof(H37B)=1-FVAR(1)
 Sof(C31A)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C32A)=Sof(C33A)=Sof(H33A)=
 Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(H35A)=Sof(C36A)=Sof(H36A)=Sof(C37A)=
 Sof(H37A)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C24(H24A,H24B)
6.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C26(H26), C27(H27),
 C28(H28), C29(H29), C30(H30), C33A(H33A), C34A(H34A), C35A(H35A), C36A(H36A),
 C37A(H37A), C33B(H33B), C34B(H34B), C35B(H35B), C36B(H36B), C37B(H37B)
6.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C13(H13A,
 H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C),
 C31A(H31A,H31B,H31C), C31B(H31D,H31E,H31F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Pr1 Pr 0.60007(2) 0.31679(2) 0.50347(4) 0.01498(10) Uani 1 1 d . . . . .
K1 K 0.77918(4) 0.46805(10) 0.49707(9) 0.0296(2) Uani 1 1 d . . . . .
P1 P 0.47788(4) 0.23820(9) 0.50533(11) 0.0215(2) Uani 1 1 d . . . . .
P2 P 0.64915(5) 0.59111(11) 0.52539(9) 0.0262(3) Uani 1 1 d . . . . .
C1 C 0.5154(2) 0.1602(6) 0.5942(4) 0.0190(11) Uani 1 1 d . . . . .
C2 C 0.5526(3) 0.0604(5) 0.5616(4) 0.0201(11) Uani 1 1 d . . . . .
C3 C 0.5526(3) 0.0511(5) 0.4668(4) 0.0219(12) Uani 1 1 d . . . . .
C4 C 0.5156(2) 0.1415(6) 0.4256(4) 0.0214(11) Uani 1 1 d . . . . .
C5 C 0.5060(3) 0.1893(6) 0.6926(5) 0.0301(15) Uani 1 1 d . . . . .
H5A H 0.481434 0.267736 0.698772 0.045 Uiso 1 1 calc R U . . .
H5B H 0.542818 0.206406 0.721851 0.045 Uiso 1 1 calc R U . . .
H5C H 0.487560 0.112608 0.721359 0.045 Uiso 1 1 calc R U . . .
C6 C 0.5826(3) -0.0381(6) 0.6222(4) 0.0295(13) Uani 1 1 d . . . . .
H6A H 0.585104 -0.001615 0.683463 0.044 Uiso 1 1 calc R U . . .
H6B H 0.621130 -0.054885 0.599025 0.044 Uiso 1 1 calc R U . . .
H6C H 0.561020 -0.121659 0.623484 0.044 Uiso 1 1 calc R U . . .
C7 C 0.5859(3) -0.0546(6) 0.4169(4) 0.0291(13) Uani 1 1 d . . . . .
H7A H 0.625881 -0.052772 0.436726 0.044 Uiso 1 1 calc R U . . .
H7B H 0.584095 -0.037330 0.351838 0.044 Uiso 1 1 calc R U . . .
H7C H 0.569510 -0.142319 0.429777 0.044 Uiso 1 1 calc R U . . .
C8 C 0.5054(3) 0.1529(7) 0.3257(4) 0.0303(13) Uani 1 1 d . . . . .
H8A H 0.541770 0.144741 0.293555 0.045 Uiso 1 1 calc R U . . .
H8B H 0.488135 0.239589 0.312279 0.045 Uiso 1 1 calc R U . . .
H8C H 0.479474 0.081825 0.306200 0.045 Uiso 1 1 calc R U . . .
C9 C 0.5933(2) 0.5624(6) 0.6027(5) 0.0247(13) Uani 1 1 d . . . . .
C10 C 0.5402(3) 0.5547(5) 0.5593(4) 0.0227(12) Uani 1 1 d . . . . .
C11 C 0.5444(3) 0.5651(6) 0.4633(4) 0.0238(12) Uani 1 1 d . . . . .
C12 C 0.6009(2) 0.5860(6) 0.4349(4) 0.0249(13) Uani 1 1 d . . . . .
C13 C 0.5992(3) 0.5601(7) 0.7039(5) 0.0372(15) Uani 1 1 d . . . . .
H13A H 0.638326 0.584705 0.720635 0.056 Uiso 1 1 calc R U . . .
H13B H 0.590863 0.470361 0.726354 0.056 Uiso 1 1 calc R U . . .
H13C H 0.572332 0.623565 0.730695 0.056 Uiso 1 1 calc R U . . .
C14 C 0.4846(3) 0.5506(6) 0.6109(4) 0.0305(14) Uani 1 1 d . . . . .
H14A H 0.487410 0.485199 0.659762 0.046 Uiso 1 1 calc R U . . .
H14B H 0.453528 0.525245 0.569916 0.046 Uiso 1 1 calc R U . . .
H14C H 0.476655 0.638698 0.636390 0.046 Uiso 1 1 calc R U . . .
C15 C 0.4938(3) 0.5690(7) 0.3997(5) 0.0329(14) Uani 1 1 d . . . . .
H15A H 0.460145 0.532022 0.430056 0.049 Uiso 1 1 calc R U . . .
H15B H 0.502346 0.516150 0.345720 0.049 Uiso 1 1 calc R U . . .
H15C H 0.486107 0.661313 0.382081 0.049 Uiso 1 1 calc R U . . .
C16 C 0.6171(3) 0.6147(6) 0.3379(4) 0.0343(12) Uani 1 1 d . . . . .
H16A H 0.604547 0.540902 0.299425 0.051 Uiso 1 1 calc R U . . .
H16B H 0.658610 0.624555 0.333412 0.051 Uiso 1 1 calc R U . . .
H16C H 0.598521 0.697151 0.318203 0.051 Uiso 1 1 calc R U . . .
C17 C 0.6466(2) 0.2661(6) 0.3484(4) 0.0286(12) Uani 1 1 d . . . . .
H17A H 0.638078 0.172388 0.332893 0.034 Uiso 1 1 calc R U . . .
H17B H 0.627717 0.322662 0.302531 0.034 Uiso 1 1 calc R U . . .
C18 C 0.7085(2) 0.2857(6) 0.3402(4) 0.0264(12) Uani 1 1 d . . . . .
C19 C 0.7479(3) 0.2013(6) 0.3817(5) 0.0360(14) Uani 1 1 d . . . . .
H19 H 0.734047 0.128029 0.415807 0.043 Uiso 1 1 calc R U . . .
C20 C 0.8069(3) 0.2199(8) 0.3750(5) 0.0402(15) Uani 1 1 d . . . . .
H20 H 0.832206 0.158557 0.402926 0.048 Uiso 1 1 calc R U . . .
C21 C 0.8284(4) 0.3278(7) 0.3278(6) 0.0438(18) Uani 1 1 d . . . . .
H21 H 0.868423 0.342295 0.324101 0.053 Uiso 1 1 calc R U . . .
C22 C 0.7902(3) 0.4150(7) 0.2856(5) 0.0364(14) Uani 1 1 d . . . . .
H22 H 0.804399 0.489044 0.252549 0.044 Uiso 1 1 calc R U . . .
C23 C 0.7323(3) 0.3941(6) 0.2916(4) 0.0284(12) Uani 1 1 d . . . . .
H23 H 0.707278 0.454594 0.262200 0.034 Uiso 1 1 calc R U . . .
C24 C 0.6693(3) 0.2357(6) 0.6291(4) 0.0327(12) Uani 1 1 d . . . . .
H24A H 0.648774 0.251874 0.686441 0.039 Uiso 1 1 calc R U . . .
H24B H 0.670961 0.137753 0.621943 0.039 Uiso 1 1 calc R U . . .
C25 C 0.7280(2) 0.2761(7) 0.6466(4) 0.0269(12) Uani 1 1 d . . . . .
C26 C 0.7425(2) 0.3949(7) 0.6935(4) 0.0302(12) Uani 1 1 d . . . . .
H26 H 0.712785 0.449092 0.717172 0.036 Uiso 1 1 calc R U . . .
C27 C 0.7992(3) 0.4341(8) 0.7057(4) 0.0366(15) Uani 1 1 d . . . . .
H27 H 0.807399 0.512941 0.738650 0.044 Uiso 1 1 calc R U . . .
C28 C 0.8431(3) 0.3601(8) 0.6705(5) 0.0393(15) Uani 1 1 d . . . . .
H28 H 0.881570 0.389004 0.676950 0.047 Uiso 1 1 calc R U . . .
C29 C 0.8307(3) 0.2429(7) 0.6256(4) 0.0378(15) Uani 1 1 d . . . . .
H29 H 0.860988 0.190248 0.602006 0.045 Uiso 1 1 calc R U . . .
C30 C 0.7749(3) 0.2014(7) 0.6145(5) 0.0341(14) Uani 1 1 d . . . . .
H30 H 0.767771 0.119631 0.584257 0.041 Uiso 1 1 calc R U . . .
C31A C 0.9343(5) 0.6318(9) 0.5476(8) 0.041(2) Uani 0.681(13) 1 d . U P A 1
H31A H 0.966287 0.690745 0.532559 0.061 Uiso 0.681(13) 1 calc R U P A 1
H31B H 0.939957 0.545200 0.518500 0.061 Uiso 0.681(13) 1 calc R U P A 1
H31C H 0.932469 0.619850 0.613231 0.061 Uiso 0.681(13) 1 calc R U P A 1
C32A C 0.8797(4) 0.6923(6) 0.5149(7) 0.026(2) Uani 0.681(13) 1 d D U P A 1
C33A C 0.8678(6) 0.6915(13) 0.4234(8) 0.029(2) Uani 0.681(13) 1 d D U P A 1
H33A H 0.894146 0.652544 0.382386 0.035 Uiso 0.681(13) 1 calc R U P A 1
C34A C 0.8175(5) 0.7473(10) 0.3914(7) 0.035(2) Uani 0.681(13) 1 d D U P A 1
H34A H 0.809753 0.747521 0.328419 0.043 Uiso 0.681(13) 1 calc R U P A 1
C35A C 0.7788(6) 0.8023(12) 0.4503(8) 0.039(3) Uani 0.681(13) 1 d D U P A 1
H35A H 0.744803 0.842141 0.428100 0.047 Uiso 0.681(13) 1 calc R U P A 1
C36A C 0.7896(5) 0.7996(10) 0.5421(8) 0.040(3) Uani 0.681(13) 1 d D U P A 1
H36A H 0.762045 0.833540 0.583299 0.048 Uiso 0.681(13) 1 calc R U P A 1
C37A C 0.8408(8) 0.747(3) 0.5743(9) 0.032(3) Uani 0.681(13) 1 d D U P A 1
H37A H 0.848995 0.748937 0.637115 0.038 Uiso 0.681(13) 1 calc R U P A 1
C31B C 0.7634(13) 0.853(3) 0.462(2) 0.055(7) Uani 0.319(13) 1 d . U P A 2
H31D H 0.743845 0.871308 0.519251 0.082 Uiso 0.319(13) 1 calc R U P A 2
H31E H 0.737196 0.806802 0.421000 0.082 Uiso 0.319(13) 1 calc R U P A 2
H31F H 0.775673 0.936943 0.434606 0.082 Uiso 0.319(13) 1 calc R U P A 2
C32B C 0.8145(8) 0.7669(17) 0.4794(12) 0.034(4) Uani 0.319(13) 1 d D U P A 2
C33B C 0.829(2) 0.743(6) 0.5682(19) 0.040(8) Uani 0.319(13) 1 d D U P A 2
H33B H 0.807450 0.778289 0.616712 0.048 Uiso 0.319(13) 1 calc R U P A 2
C34B C 0.8771(9) 0.666(2) 0.5836(18) 0.042(5) Uani 0.319(13) 1 d D U P A 2
H34B H 0.889644 0.650437 0.643711 0.051 Uiso 0.319(13) 1 calc R U P A 2
C35B C 0.9066(8) 0.6103(17) 0.5127(15) 0.039(4) Uani 0.319(13) 1 d D U P A 2
H35B H 0.938207 0.553910 0.525030 0.046 Uiso 0.319(13) 1 calc R U P A 2
C36B C 0.8916(11) 0.634(3) 0.4242(16) 0.041(5) Uani 0.319(13) 1 d D U P A 2
H36B H 0.912846 0.597294 0.375645 0.049 Uiso 0.319(13) 1 calc R U P A 2
C37B C 0.8444(12) 0.714(3) 0.4085(16) 0.033(5) Uani 0.319(13) 1 d D U P A 2
H37B H 0.832787 0.732781 0.348361 0.039 Uiso 0.319(13) 1 calc R U P A 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
Pr1 P1 2.9672(9) . ?
Pr1 P2 3.0034(11) . ?
Pr1 C1 2.865(6) . ?
Pr1 C2 2.935(5) . ?
Pr1 C3 2.942(5) . ?
Pr1 C4 2.888(5) . ?
Pr1 C9 2.876(6) . ?
Pr1 C10 2.892(5) . ?
Pr1 C11 2.876(6) . ?
Pr1 C12 2.889(6) . ?
Pr1 C17 2.592(6) . ?
Pr1 C24 2.598(5) . ?
K1 P2 3.3118(16) . ?
K1 C18 3.389(6) . ?
K1 C19 3.262(7) . ?
K1 C20 3.147(7) . ?
K1 C21 3.098(8) . ?
K1 C22 3.187(7) . ?
K1 C23 3.318(6) . ?
K1 C25 3.171(6) . ?
K1 C26 3.120(6) . ?
K1 C27 3.143(7) . ?
K1 C28 3.164(7) . ?
K1 C29 3.193(6) . ?
K1 C30 3.196(6) . ?
K1 C32A 3.269(7) . ?
K1 C33A 3.245(11) . ?
K1 C34A 3.335(10) . ?
K1 C35A 3.429(12) . ?
K1 C36A 3.406(10) . ?
K1 C37A 3.35(3) . ?
K1 C32B 3.125(16) . ?
K1 C33B 3.18(7) . ?
K1 C34B 3.29(2) . ?
K1 C35B 3.31(2) . ?
K1 C36B 3.30(2) . ?
K1 C37B 3.19(3) . ?
P1 C1 1.767(6) . ?
P1 C4 1.765(6) . ?
P2 C9 1.762(7) . ?
P2 C12 1.754(6) . ?
C1 C2 1.412(8) . ?
C1 C5 1.502(9) . ?
C2 C3 1.407(7) . ?
C2 C6 1.509(8) . ?
C3 C4 1.395(8) . ?
C3 C7 1.512(8) . ?
C4 C8 1.503(8) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.402(9) . ?
C9 C13 1.505(9) . ?
C10 C11 1.428(7) . ?
C10 C14 1.510(9) . ?
C11 C12 1.402(9) . ?
C11 C15 1.515(9) . ?
C12 C16 1.512(8) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.467(8) . ?
C18 C19 1.395(10) . ?
C18 C23 1.419(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.396(11) . ?
C20 H20 0.9500 . ?
C20 C21 1.385(11) . ?
C21 H21 0.9500 . ?
C21 C22 1.399(12) . ?
C22 H22 0.9500 . ?
C22 C23 1.374(10) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.456(8) . ?
C25 C26 1.422(10) . ?
C25 C30 1.412(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.396(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.372(11) . ?
C28 H28 0.9500 . ?
C28 C29 1.384(11) . ?
C29 H29 0.9500 . ?
C29 C30 1.382(10) . ?
C30 H30 0.9500 . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C31A C32A 1.496(13) . ?
C32A C33A 1.383(13) . ?
C32A C37A 1.380(13) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.389(13) . ?
C34A H34A 0.9500 . ?
C34A C35A 1.373(14) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.383(13) . ?
C36A H36A 0.9500 . ?
C36A C37A 1.395(14) . ?
C37A H37A 0.9500 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C31B C32B 1.50(3) . ?
C32B C33B 1.38(2) . ?
C32B C37B 1.368(18) . ?
C33B H33B 0.9500 . ?
C33B C34B 1.382(19) . ?
C34B H34B 0.9500 . ?
C34B C35B 1.374(18) . ?
C35B H35B 0.9500 . ?
C35B C36B 1.378(18) . ?
C36B H36B 0.9500 . ?
C36B C37B 1.386(18) . ?
C37B H37B 0.9500 . ?

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
P1 Pr1 P2 127.73(3) . . ?
C1 Pr1 P1 35.21(12) . . ?
C1 Pr1 P2 135.87(12) . . ?
C1 Pr1 C2 28.15(16) . . ?
C1 Pr1 C3 47.69(16) . . ?
C1 Pr1 C4 51.60(14) . . ?
C1 Pr1 C9 101.15(17) . . ?
C1 Pr1 C10 89.11(17) . . ?
C1 Pr1 C11 105.08(17) . . ?
C1 Pr1 C12 133.12(15) . . ?
C2 Pr1 P1 53.03(12) . . ?
C2 Pr1 P2 156.72(11) . . ?
C2 Pr1 C3 27.71(15) . . ?
C3 Pr1 P1 52.84(12) . . ?
C3 Pr1 P2 175.58(12) . . ?
C4 Pr1 P1 35.06(12) . . ?
C4 Pr1 P2 149.84(12) . . ?
C4 Pr1 C2 47.36(16) . . ?
C4 Pr1 C3 27.66(17) . . ?
C4 Pr1 C10 106.63(17) . . ?
C4 Pr1 C12 115.77(17) . . ?
C9 Pr1 P1 99.81(12) . . ?
C9 Pr1 P2 34.79(13) . . ?
C9 Pr1 C2 125.60(18) . . ?
C9 Pr1 C3 148.39(17) . . ?
C9 Pr1 C4 133.58(16) . . ?
C9 Pr1 C10 28.13(17) . . ?
C9 Pr1 C12 51.5(2) . . ?
C10 Pr1 P1 75.52(13) . . ?
C10 Pr1 P2 52.85(13) . . ?
C10 Pr1 C2 117.25(18) . . ?
C10 Pr1 C3 128.27(17) . . ?
C11 Pr1 P1 78.24(13) . . ?
C11 Pr1 P2 53.11(13) . . ?
C11 Pr1 C2 130.57(16) . . ?
C11 Pr1 C3 125.28(19) . . ?
C11 Pr1 C4 97.84(17) . . ?
C11 Pr1 C9 48.44(17) . . ?
C11 Pr1 C10 28.68(15) . . ?
C11 Pr1 C12 28.15(17) . . ?
C12 Pr1 P1 104.98(11) . . ?
C12 Pr1 P2 34.58(13) . . ?
C12 Pr1 C2 158.01(16) . . ?
C12 Pr1 C3 141.89(17) . . ?
C12 Pr1 C10 47.93(16) . . ?
C17 Pr1 P1 111.18(13) . . ?
C17 Pr1 P2 96.60(12) . . ?
C17 Pr1 C1 126.77(16) . . ?
C17 Pr1 C2 104.30(17) . . ?
C17 Pr1 C3 79.48(16) . . ?
C17 Pr1 C4 79.31(16) . . ?
C17 Pr1 C9 130.10(18) . . ?
C17 Pr1 C10 128.27(18) . . ?
C17 Pr1 C11 100.23(19) . . ?
C17 Pr1 C12 82.50(18) . . ?
C17 Pr1 C24 108.1(2) . . ?
C24 Pr1 P1 120.75(14) . . ?
C24 Pr1 P2 88.38(14) . . ?
C24 Pr1 C1 85.60(18) . . ?
C24 Pr1 C2 75.58(17) . . ?
C24 Pr1 C3 94.78(18) . . ?
C24 Pr1 C4 121.44(17) . . ?
C24 Pr1 C9 86.4(2) . . ?
C24 Pr1 C10 110.9(2) . . ?
C24 Pr1 C11 134.63(19) . . ?
C24 Pr1 C12 122.78(18) . . ?
P2 K1 C18 80.79(10) . . ?
P2 K1 C23 84.02(11) . . ?
P2 K1 C34A 89.6(2) . . ?
P2 K1 C35A 70.0(2) . . ?
P2 K1 C36A 71.1(2) . . ?
P2 K1 C37A 92.3(2) . . ?
P2 K1 C35B 131.1(3) . . ?
C18 K1 C35A 112.9(2) . . ?
C18 K1 C36A 134.2(2) . . ?
C19 K1 P2 99.61(14) . . ?
C19 K1 C18 24.12(17) . . ?
C19 K1 C23 42.40(17) . . ?
C19 K1 C32A 140.4(2) . . ?
C19 K1 C34A 120.4(2) . . ?
C19 K1 C35A 134.3(3) . . ?
C19 K1 C36A 157.3(2) . . ?
C19 K1 C37A 164.1(3) . . ?
C19 K1 C34B 148.8(4) . . ?
C19 K1 C35B 126.3(4) . . ?
C19 K1 C36B 115.1(5) . . ?
C20 K1 P2 123.90(14) . . ?
C20 K1 C18 43.83(17) . . ?
C20 K1 C19 25.08(19) . . ?
C20 K1 C22 44.48(19) . . ?
C20 K1 C23 50.52(17) . . ?
C20 K1 C25 89.83(19) . . ?
C20 K1 C28 95.6(2) . . ?
C20 K1 C29 72.73(18) . . ?
C20 K1 C30 69.81(19) . . ?
C20 K1 C32A 116.4(2) . . ?
C20 K1 C33A 102.9(3) . . ?
C20 K1 C34A 110.0(2) . . ?
C20 K1 C35A 131.3(3) . . ?
C20 K1 C36A 150.8(3) . . ?
C20 K1 C37A 140.3(3) . . ?
C20 K1 C33B 143.4(7) . . ?
C20 K1 C34B 123.9(4) . . ?
C20 K1 C35B 101.3(4) . . ?
C20 K1 C36B 92.8(5) . . ?
C20 K1 C37B 106.3(4) . . ?
C21 K1 P2 127.88(17) . . ?
C21 K1 C18 51.76(18) . . ?
C21 K1 C19 44.41(18) . . ?
C21 K1 C20 25.6(2) . . ?
C21 K1 C22 25.7(2) . . ?
C21 K1 C23 43.9(2) . . ?
C21 K1 C25 115.4(2) . . ?
C21 K1 C26 138.6(2) . . ?
C21 K1 C27 133.7(2) . . ?
C21 K1 C28 109.0(2) . . ?
C21 K1 C29 91.1(2) . . ?
C21 K1 C30 94.1(2) . . ?
C21 K1 C32A 96.4(2) . . ?
C21 K1 C33A 78.8(3) . . ?
C21 K1 C34A 84.4(2) . . ?
C21 K1 C35A 106.4(3) . . ?
C21 K1 C36A 125.2(3) . . ?
C21 K1 C37A 119.7(3) . . ?
C21 K1 C32B 105.7(4) . . ?
C21 K1 C33B 121.7(8) . . ?
C21 K1 C34B 109.3(4) . . ?
C21 K1 C35B 85.3(4) . . ?
C21 K1 C36B 70.7(5) . . ?
C21 K1 C37B 80.9(4) . . ?
C22 K1 P2 105.15(14) . . ?
C22 K1 C18 43.60(16) . . ?
C22 K1 C19 50.65(18) . . ?
C22 K1 C23 24.29(17) . . ?
C22 K1 C29 115.88(19) . . ?
C22 K1 C30 113.40(19) . . ?
C22 K1 C32A 97.8(2) . . ?
C22 K1 C33A 74.5(2) . . ?
C22 K1 C34A 70.0(2) . . ?
C22 K1 C35A 88.0(3) . . ?
C22 K1 C36A 110.5(3) . . ?
C22 K1 C37A 116.1(3) . . ?
C22 K1 C34B 115.3(5) . . ?
C22 K1 C35B 93.9(4) . . ?
C22 K1 C36B 72.4(5) . . ?
C22 K1 C37B 71.8(5) . . ?
C23 K1 C18 24.41(14) . . ?
C23 K1 C34A 81.2(2) . . ?
C23 K1 C35A 91.9(2) . . ?
C23 K1 C36A 115.0(2) . . ?
C23 K1 C37A 129.9(3) . . ?
C25 K1 P2 77.96(12) . . ?
C25 K1 C18 88.02(14) . . ?
C25 K1 C19 77.38(18) . . ?
C25 K1 C22 127.95(18) . . ?
C25 K1 C23 112.28(16) . . ?
C25 K1 C29 45.24(16) . . ?
C25 K1 C30 25.62(18) . . ?
C25 K1 C32A 129.4(2) . . ?
C25 K1 C33A 153.7(2) . . ?
C25 K1 C34A 160.2(2) . . ?
C25 K1 C35A 137.4(2) . . ?
C25 K1 C36A 119.0(3) . . ?
C25 K1 C37A 115.6(3) . . ?
C25 K1 C33B 115.9(7) . . ?
C25 K1 C34B 111.0(5) . . ?
C25 K1 C35B 123.6(4) . . ?
C25 K1 C36B 146.9(4) . . ?
C25 K1 C37B 160.0(5) . . ?
C26 K1 P2 73.55(11) . . ?
C26 K1 C18 112.17(16) . . ?
C26 K1 C19 103.49(18) . . ?
C26 K1 C20 113.93(19) . . ?
C26 K1 C22 154.01(19) . . ?
C26 K1 C23 135.32(13) . . ?
C26 K1 C25 26.12(18) . . ?
C26 K1 C27 25.75(16) . . ?
C26 K1 C28 45.01(16) . . ?
C26 K1 C29 51.81(17) . . ?
C26 K1 C30 44.50(18) . . ?
C26 K1 C32A 106.6(2) . . ?
C26 K1 C33A 130.7(2) . . ?
C26 K1 C34A 135.2(2) . . ?
C26 K1 C35A 114.7(2) . . ?
C26 K1 C36A 93.8(2) . . ?
C26 K1 C37A 89.8(3) . . ?
C26 K1 C32B 112.1(3) . . ?
C26 K1 C33B 89.8(7) . . ?
C26 K1 C34B 88.3(5) . . ?
C26 K1 C35B 106.5(4) . . ?
C26 K1 C36B 130.1(4) . . ?
C26 K1 C37B 134.2(5) . . ?
C27 K1 P2 93.03(14) . . ?
C27 K1 C18 133.45(17) . . ?
C27 K1 C19 117.35(19) . . ?
C27 K1 C20 116.6(2) . . ?
C27 K1 C22 159.32(16) . . ?
C27 K1 C23 157.84(17) . . ?
C27 K1 C25 45.90(17) . . ?
C27 K1 C28 25.13(19) . . ?
C27 K1 C29 44.04(19) . . ?
C27 K1 C30 51.61(19) . . ?
C27 K1 C32A 83.6(2) . . ?
C27 K1 C33A 108.1(2) . . ?
C27 K1 C34A 120.8(2) . . ?
C27 K1 C35A 107.8(3) . . ?
C27 K1 C36A 84.4(3) . . ?
C27 K1 C37A 72.0(3) . . ?
C27 K1 C33B 73.4(6) . . ?
C27 K1 C34B 65.1(5) . . ?
C27 K1 C35B 81.0(4) . . ?
C27 K1 C36B 104.9(4) . . ?
C27 K1 C37B 114.6(5) . . ?
C28 K1 P2 117.38(14) . . ?
C28 K1 C18 127.01(19) . . ?
C28 K1 C19 104.5(2) . . ?
C28 K1 C22 134.6(2) . . ?
C28 K1 C23 145.48(19) . . ?
C28 K1 C25 53.40(16) . . ?
C28 K1 C29 25.1(2) . . ?
C28 K1 C30 44.44(19) . . ?
C28 K1 C32A 80.2(2) . . ?
C28 K1 C33A 102.0(3) . . ?
C28 K1 C34A 122.8(2) . . ?
C28 K1 C35A 120.0(3) . . ?
C28 K1 C36A 98.2(3) . . ?
C28 K1 C37A 78.8(3) . . ?
C28 K1 C33B 81.6(5) . . ?
C28 K1 C34B 64.0(5) . . ?
C28 K1 C35B 70.5(4) . . ?
C28 K1 C36B 93.5(4) . . ?
C28 K1 C37B 111.9(6) . . ?
C29 K1 P2 122.44(12) . . ?
C29 K1 C18 102.12(18) . . ?
C29 K1 C19 79.3(2) . . ?
C29 K1 C23 120.85(17) . . ?
C29 K1 C30 24.99(18) . . ?
C29 K1 C32A 99.7(2) . . ?
C29 K1 C33A 116.7(3) . . ?
C29 K1 C34A 140.7(2) . . ?
C29 K1 C35A 144.6(3) . . ?
C29 K1 C36A 123.3(2) . . ?
C29 K1 C37A 103.1(3) . . ?
C29 K1 C34B 86.1(5) . . ?
C29 K1 C35B 85.6(4) . . ?
C29 K1 C36B 104.6(4) . . ?
C30 K1 P2 102.42(14) . . ?
C30 K1 C18 84.52(17) . . ?
C30 K1 C19 65.75(17) . . ?
C30 K1 C23 107.52(17) . . ?
C30 K1 C32A 123.8(2) . . ?
C30 K1 C33A 141.5(3) . . ?
C30 K1 C34A 165.7(2) . . ?
C30 K1 C35A 158.6(3) . . ?
C30 K1 C36A 135.7(3) . . ?
C30 K1 C37A 121.9(3) . . ?
C30 K1 C34B 108.4(5) . . ?
C30 K1 C35B 110.6(4) . . ?
C30 K1 C36B 128.9(4) . . ?
C32A K1 P2 113.22(14) . . ?
C32A K1 C18 141.2(2) . . ?
C32A K1 C23 117.8(2) . . ?
C32A K1 C34A 42.7(3) . . ?
C32A K1 C35A 48.9(3) . . ?
C32A K1 C36A 42.2(2) . . ?
C32A K1 C37A 24.0(3) . . ?
C33A K1 P2 111.8(3) . . ?
C33A K1 C18 117.1(2) . . ?
C33A K1 C19 122.4(3) . . ?
C33A K1 C23 93.3(2) . . ?
C33A K1 C32A 24.5(2) . . ?
C33A K1 C34A 24.3(2) . . ?
C33A K1 C35A 42.0(3) . . ?
C33A K1 C36A 49.0(3) . . ?
C33A K1 C37A 42.4(3) . . ?
C34A K1 C18 105.3(2) . . ?
C34A K1 C35A 23.4(2) . . ?
C34A K1 C36A 41.4(3) . . ?
C34A K1 C37A 48.8(4) . . ?
C36A K1 C35A 23.3(2) . . ?
C37A K1 C18 153.6(3) . . ?
C37A K1 C35A 41.5(3) . . ?
C37A K1 C36A 23.8(2) . . ?
C32B K1 P2 84.0(4) . . ?
C32B K1 C18 126.2(4) . . ?
C32B K1 C19 143.6(3) . . ?
C32B K1 C20 131.2(4) . . ?
C32B K1 C22 93.3(3) . . ?
C32B K1 C23 103.0(4) . . ?
C32B K1 C25 138.0(3) . . ?
C32B K1 C27 98.5(4) . . ?
C32B K1 C28 105.8(4) . . ?
C32B K1 C29 129.1(4) . . ?
C32B K1 C30 149.2(4) . . ?
C32B K1 C33B 25.3(5) . . ?
C32B K1 C34B 43.0(6) . . ?
C32B K1 C35B 49.7(5) . . ?
C32B K1 C36B 43.5(5) . . ?
C32B K1 C37B 25.0(4) . . ?
C33B K1 P2 88.4(6) . . ?
C33B K1 C18 151.2(5) . . ?
C33B K1 C19 165.9(8) . . ?
C33B K1 C22 116.2(7) . . ?
C33B K1 C23 128.3(6) . . ?
C33B K1 C29 106.2(5) . . ?
C33B K1 C30 124.0(6) . . ?
C33B K1 C34B 24.6(4) . . ?
C33B K1 C35B 43.2(7) . . ?
C33B K1 C36B 51.3(9) . . ?
C33B K1 C37B 44.4(8) . . ?
C34B K1 P2 111.4(4) . . ?
C34B K1 C18 158.8(5) . . ?
C34B K1 C23 136.2(5) . . ?
C34B K1 C35B 24.0(3) . . ?
C34B K1 C36B 42.8(5) . . ?
C35B K1 C18 136.0(4) . . ?
C35B K1 C23 117.2(4) . . ?
C36B K1 P2 125.8(5) . . ?
C36B K1 C18 116.0(5) . . ?
C36B K1 C23 94.4(4) . . ?
C36B K1 C35B 24.0(3) . . ?
C37B K1 P2 101.7(5) . . ?
C37B K1 C18 111.8(5) . . ?
C37B K1 C19 122.0(4) . . ?
C37B K1 C23 87.4(5) . . ?
C37B K1 C29 127.9(5) . . ?
C37B K1 C30 152.8(6) . . ?
C37B K1 C34B 50.1(7) . . ?
C37B K1 C35B 42.6(6) . . ?
C37B K1 C36B 24.6(3) . . ?
C1 P1 Pr1 69.23(18) . . ?
C4 P1 Pr1 70.02(17) . . ?
C4 P1 C1 90.3(2) . . ?
Pr1 P2 K1 89.73(4) . . ?
C9 P2 Pr1 68.7(2) . . ?
C9 P2 K1 134.7(2) . . ?
C12 P2 Pr1 69.1(2) . . ?
C12 P2 K1 119.0(2) . . ?
C12 P2 C9 90.8(3) . . ?
P1 C1 Pr1 75.6(2) . . ?
C2 C1 Pr1 78.7(3) . . ?
C2 C1 P1 111.5(4) . . ?
C2 C1 C5 124.1(5) . . ?
C5 C1 Pr1 116.7(4) . . ?
C5 C1 P1 124.3(4) . . ?
C1 C2 Pr1 73.2(3) . . ?
C1 C2 C6 123.3(5) . . ?
C3 C2 Pr1 76.4(4) . . ?
C3 C2 C1 112.8(6) . . ?
C3 C2 C6 123.4(6) . . ?
C6 C2 Pr1 125.0(4) . . ?
C2 C3 Pr1 75.9(4) . . ?
C2 C3 C7 122.3(6) . . ?
C4 C3 Pr1 74.0(3) . . ?
C4 C3 C2 113.2(6) . . ?
C4 C3 C7 124.3(5) . . ?
C7 C3 Pr1 122.1(4) . . ?
P1 C4 Pr1 74.92(18) . . ?
C3 C4 Pr1 78.3(3) . . ?
C3 C4 P1 112.1(4) . . ?
C3 C4 C8 125.4(5) . . ?
C8 C4 Pr1 117.1(4) . . ?
C8 C4 P1 122.4(5) . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
P2 C9 Pr1 76.6(2) . . ?
C10 C9 Pr1 76.5(3) . . ?
C10 C9 P2 111.7(5) . . ?
C10 C9 C13 122.5(6) . . ?
C13 C9 Pr1 119.4(4) . . ?
C13 C9 P2 125.5(4) . . ?
C9 C10 Pr1 75.3(3) . . ?
C9 C10 C11 113.0(6) . . ?
C9 C10 C14 122.3(6) . . ?
C11 C10 Pr1 75.1(4) . . ?
C11 C10 C14 124.4(7) . . ?
C14 C10 Pr1 122.7(4) . . ?
C10 C11 Pr1 76.3(4) . . ?
C10 C11 C15 124.5(7) . . ?
C12 C11 Pr1 76.4(3) . . ?
C12 C11 C10 112.1(6) . . ?
C12 C11 C15 123.1(6) . . ?
C15 C11 Pr1 120.3(4) . . ?
P2 C12 Pr1 76.3(2) . . ?
C11 C12 Pr1 75.4(3) . . ?
C11 C12 P2 112.4(5) . . ?
C11 C12 C16 123.4(6) . . ?
C16 C12 Pr1 120.9(4) . . ?
C16 C12 P2 123.9(4) . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Pr1 C17 H17A 107.9 . . ?
Pr1 C17 H17B 107.9 . . ?
H17A C17 H17B 107.2 . . ?
C18 C17 Pr1 117.5(4) . . ?
C18 C17 H17A 107.9 . . ?
C18 C17 H17B 107.9 . . ?
C17 C18 K1 119.8(4) . . ?
C19 C18 K1 72.8(4) . . ?
C19 C18 C17 122.3(6) . . ?
C19 C18 C23 115.5(6) . . ?
C23 C18 K1 75.0(3) . . ?
C23 C18 C17 122.2(6) . . ?
K1 C19 H19 115.7 . . ?
C18 C19 K1 83.1(4) . . ?
C18 C19 H19 118.6 . . ?
C18 C19 C20 122.7(6) . . ?
C20 C19 K1 72.8(4) . . ?
C20 C19 H19 118.6 . . ?
K1 C20 H20 113.1 . . ?
C19 C20 K1 82.1(4) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 K1 75.2(4) . . ?
C21 C20 C19 120.0(7) . . ?
C21 C20 H20 120.0 . . ?
K1 C21 H21 110.1 . . ?
C20 C21 K1 79.2(5) . . ?
C20 C21 H21 120.5 . . ?
C20 C21 C22 118.9(7) . . ?
C22 C21 K1 80.7(4) . . ?
C22 C21 H21 120.5 . . ?
K1 C22 H22 113.8 . . ?
C21 C22 K1 73.6(4) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 K1 83.2(4) . . ?
C23 C22 C21 120.3(7) . . ?
C23 C22 H22 119.8 . . ?
K1 C23 H23 118.8 . . ?
C18 C23 K1 80.6(4) . . ?
C18 C23 H23 118.8 . . ?
C22 C23 K1 72.5(4) . . ?
C22 C23 C18 122.5(6) . . ?
C22 C23 H23 118.8 . . ?
Pr1 C24 H24A 105.1 . . ?
Pr1 C24 H24B 105.1 . . ?
H24A C24 H24B 105.9 . . ?
C25 C24 Pr1 129.0(4) . . ?
C25 C24 H24A 105.1 . . ?
C25 C24 H24B 105.1 . . ?
C24 C25 K1 113.7(4) . . ?
C26 C25 K1 75.0(3) . . ?
C26 C25 C24 123.1(6) . . ?
C30 C25 K1 78.2(4) . . ?
C30 C25 C24 121.7(6) . . ?
C30 C25 C26 115.2(5) . . ?
K1 C26 H26 114.3 . . ?
C25 C26 K1 78.9(3) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 K1 78.0(4) . . ?
C27 C26 C25 121.8(6) . . ?
C27 C26 H26 119.1 . . ?
K1 C27 H27 116.4 . . ?
C26 C27 K1 76.2(4) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 K1 78.3(4) . . ?
C28 C27 C26 120.7(7) . . ?
C28 C27 H27 119.6 . . ?
K1 C28 H28 115.1 . . ?
C27 C28 K1 76.5(4) . . ?
C27 C28 H28 120.5 . . ?
C27 C28 C29 119.1(6) . . ?
C29 C28 K1 78.6(4) . . ?
C29 C28 H28 120.5 . . ?
K1 C29 H29 117.2 . . ?
C28 C29 K1 76.3(4) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 K1 77.6(4) . . ?
C30 C29 C28 120.8(6) . . ?
C30 C29 H29 119.6 . . ?
K1 C30 H30 118.3 . . ?
C25 C30 K1 76.2(3) . . ?
C25 C30 H30 118.8 . . ?
C29 C30 K1 77.4(4) . . ?
C29 C30 C25 122.3(7) . . ?
C29 C30 H30 118.8 . . ?
H31A C31A H31B 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C32A C31A H31A 109.5 . . ?
C32A C31A H31B 109.5 . . ?
C32A C31A H31C 109.5 . . ?
C31A C32A K1 111.2(5) . . ?
C33A C32A K1 76.8(6) . . ?
C33A C32A C31A 119.1(10) . . ?
C37A C32A K1 81.4(13) . . ?
C37A C32A C31A 121.3(10) . . ?
C37A C32A C33A 119.6(10) . . ?
K1 C33A H33A 110.2 . . ?
C32A C33A K1 78.7(5) . . ?
C32A C33A H33A 119.9 . . ?
C32A C33A C34A 120.2(12) . . ?
C34A C33A K1 81.5(7) . . ?
C34A C33A H33A 119.9 . . ?
K1 C34A H34A 114.3 . . ?
C33A C34A K1 74.2(6) . . ?
C33A C34A H34A 119.8 . . ?
C35A C34A K1 82.1(7) . . ?
C35A C34A C33A 120.3(12) . . ?
C35A C34A H34A 119.8 . . ?
K1 C35A H35A 119.0 . . ?
C34A C35A K1 74.5(6) . . ?
C34A C35A H35A 120.1 . . ?
C34A C35A C36A 119.8(12) . . ?
C36A C35A K1 77.4(7) . . ?
C36A C35A H35A 120.1 . . ?
K1 C36A H36A 115.3 . . ?
C35A C36A K1 79.3(7) . . ?
C35A C36A H36A 120.0 . . ?
C35A C36A C37A 120.0(11) . . ?
C37A C36A K1 76.0(12) . . ?
C37A C36A H36A 120.0 . . ?
K1 C37A H37A 115.9 . . ?
C32A C37A K1 74.5(12) . . ?
C32A C37A C36A 120.1(12) . . ?
C32A C37A H37A 120.0 . . ?
C36A C37A K1 80.2(12) . . ?
C36A C37A H37A 120.0 . . ?
H31D C31B H31E 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C32B C31B H31D 109.5 . . ?
C32B C31B H31E 109.5 . . ?
C32B C31B H31F 109.5 . . ?
C31B C32B K1 110.9(13) . . ?
C33B C32B K1 80(3) . . ?
C33B C32B C31B 118(2) . . ?
C37B C32B K1 80.1(14) . . ?
C37B C32B C31B 120(2) . . ?
C37B C32B C33B 122(2) . . ?
K1 C33B H33B 112.1 . . ?
C32B C33B K1 75(3) . . ?
C32B C33B H33B 121.4 . . ?
C32B C33B C34B 117(3) . . ?
C34B C33B K1 82(3) . . ?
C34B C33B H33B 121.4 . . ?
K1 C34B H34B 119.0 . . ?
C33B C34B K1 73(3) . . ?
C33B C34B H34B 119.7 . . ?
C35B C34B K1 79.0(12) . . ?
C35B C34B C33B 121(2) . . ?
C35B C34B H34B 119.7 . . ?
K1 C35B H35B 117.2 . . ?
C34B C35B K1 77.0(12) . . ?
C34B C35B H35B 119.1 . . ?
C34B C35B C36B 122(2) . . ?
C36B C35B K1 77.3(13) . . ?
C36B C35B H35B 119.1 . . ?
K1 C36B H36B 117.9 . . ?
C35B C36B K1 78.7(13) . . ?
C35B C36B H36B 121.2 . . ?
C35B C36B C37B 118(2) . . ?
C37B C36B K1 73.3(16) . . ?
C37B C36B H36B 121.2 . . ?
K1 C37B H37B 113.6 . . ?
C32B C37B K1 74.9(13) . . ?
C32B C37B C36B 120(2) . . ?
C32B C37B H37B 119.9 . . ?
C36B C37B K1 82.1(16) . . ?
C36B C37B H37B 119.9 . . ?

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
Pr1 P1 C1 C2 -71.4(4) . . . . ?
Pr1 P1 C1 C5 112.8(5) . . . . ?
Pr1 P1 C4 C3 70.4(4) . . . . ?
Pr1 P1 C4 C8 -112.8(5) . . . . ?
Pr1 P2 C9 C10 -69.4(4) . . . . ?
Pr1 P2 C9 C13 116.7(6) . . . . ?
Pr1 P2 C12 C11 67.6(4) . . . . ?
Pr1 P2 C12 C16 -118.3(5) . . . . ?
Pr1 C1 C2 C3 -66.9(5) . . . . ?
Pr1 C1 C2 C6 121.2(5) . . . . ?
Pr1 C2 C3 C4 -65.4(5) . . . . ?
Pr1 C2 C3 C7 119.3(6) . . . . ?
Pr1 C3 C4 P1 -68.3(3) . . . . ?
Pr1 C3 C4 C8 115.1(6) . . . . ?
Pr1 C9 C10 C11 -66.4(5) . . . . ?
Pr1 C9 C10 C14 119.7(5) . . . . ?
Pr1 C10 C11 C12 -68.9(5) . . . . ?
Pr1 C10 C11 C15 117.6(6) . . . . ?
Pr1 C11 C12 P2 -68.1(3) . . . . ?
Pr1 C11 C12 C16 117.7(6) . . . . ?
Pr1 C17 C18 K1 -16.4(6) . . . . ?
Pr1 C17 C18 C19 71.4(7) . . . . ?
Pr1 C17 C18 C23 -106.8(6) . . . . ?
Pr1 C24 C25 K1 -6.6(7) . . . . ?
Pr1 C24 C25 C26 80.4(8) . . . . ?
Pr1 C24 C25 C30 -97.0(7) . . . . ?
K1 P2 C9 Pr1 -66.8(2) . . . . ?
K1 P2 C9 C10 -136.2(3) . . . . ?
K1 P2 C9 C13 49.8(7) . . . . ?
K1 P2 C12 Pr1 77.48(15) . . . . ?
K1 P2 C12 C11 145.1(4) . . . . ?
K1 P2 C12 C16 -40.8(6) . . . . ?
K1 C18 C19 C20 -64.4(6) . . . . ?
K1 C18 C23 C22 62.2(5) . . . . ?
K1 C19 C20 C21 -67.8(7) . . . . ?
K1 C20 C21 C22 -73.0(6) . . . . ?
K1 C21 C22 C23 -71.6(6) . . . . ?
K1 C22 C23 C18 -66.2(5) . . . . ?
K1 C25 C26 C27 -68.3(6) . . . . ?
K1 C25 C30 C29 65.1(6) . . . . ?
K1 C26 C27 C28 -67.2(6) . . . . ?
K1 C27 C28 C29 -68.5(6) . . . . ?
K1 C28 C29 C30 -66.3(6) . . . . ?
K1 C29 C30 C25 -64.5(6) . . . . ?
K1 C32A C33A C34A 73.1(10) . . . . ?
K1 C32A C37A C36A -69(2) . . . . ?
K1 C33A C34A C35A 70.7(10) . . . . ?
K1 C34A C35A C36A 65.2(11) . . . . ?
K1 C35A C36A C37A 66.8(17) . . . . ?
K1 C36A C37A C32A 66(2) . . . . ?
K1 C32B C33B C34B 73(5) . . . . ?
K1 C32B C37B C36B -71(2) . . . . ?
K1 C33B C34B C35B 66(3) . . . . ?
K1 C34B C35B C36B 65.9(19) . . . . ?
K1 C35B C36B C37B 64(2) . . . . ?
K1 C36B C37B C32B 67(2) . . . . ?
P1 C1 C2 Pr1 69.4(3) . . . . ?
P1 C1 C2 C3 2.5(7) . . . . ?
P1 C1 C2 C6 -169.4(5) . . . . ?
P2 C9 C10 Pr1 69.4(3) . . . . ?
P2 C9 C10 C11 3.0(7) . . . . ?
P2 C9 C10 C14 -171.0(4) . . . . ?
C1 P1 C4 Pr1 -67.71(18) . . . . ?
C1 P1 C4 C3 2.7(4) . . . . ?
C1 P1 C4 C8 179.5(5) . . . . ?
C1 C2 C3 Pr1 64.9(5) . . . . ?
C1 C2 C3 C4 -0.5(9) . . . . ?
C1 C2 C3 C7 -175.8(5) . . . . ?
C2 C3 C4 Pr1 66.5(5) . . . . ?
C2 C3 C4 P1 -1.8(7) . . . . ?
C2 C3 C4 C8 -178.5(6) . . . . ?
C4 P1 C1 Pr1 68.44(18) . . . . ?
C4 P1 C1 C2 -2.9(4) . . . . ?
C4 P1 C1 C5 -178.8(6) . . . . ?
C5 C1 C2 Pr1 -114.7(5) . . . . ?
C5 C1 C2 C3 178.4(6) . . . . ?
C5 C1 C2 C6 6.5(9) . . . . ?
C6 C2 C3 Pr1 -123.2(6) . . . . ?
C6 C2 C3 C4 171.4(5) . . . . ?
C6 C2 C3 C7 -3.9(11) . . . . ?
C7 C3 C4 Pr1 -118.3(6) . . . . ?
C7 C3 C4 P1 173.4(5) . . . . ?
C7 C3 C4 C8 -3.3(9) . . . . ?
C9 P2 C12 Pr1 -66.8(2) . . . . ?
C9 P2 C12 C11 0.8(5) . . . . ?
C9 P2 C12 C16 175.0(6) . . . . ?
C9 C10 C11 Pr1 66.6(4) . . . . ?
C9 C10 C11 C12 -2.4(8) . . . . ?
C9 C10 C11 C15 -175.9(5) . . . . ?
C10 C11 C12 Pr1 68.8(5) . . . . ?
C10 C11 C12 P2 0.7(7) . . . . ?
C10 C11 C12 C16 -173.5(5) . . . . ?
C12 P2 C9 Pr1 67.2(2) . . . . ?
C12 P2 C9 C10 -2.2(4) . . . . ?
C12 P2 C9 C13 -176.2(6) . . . . ?
C13 C9 C10 Pr1 -116.4(6) . . . . ?
C13 C9 C10 C11 177.2(6) . . . . ?
C13 C9 C10 C14 3.2(9) . . . . ?
C14 C10 C11 Pr1 -119.7(5) . . . . ?
C14 C10 C11 C12 171.4(5) . . . . ?
C14 C10 C11 C15 -2.1(10) . . . . ?
C15 C11 C12 Pr1 -117.6(6) . . . . ?
C15 C11 C12 P2 174.3(5) . . . . ?
C15 C11 C12 C16 0.1(9) . . . . ?
C17 C18 C19 K1 -114.9(5) . . . . ?
C17 C18 C19 C20 -179.3(6) . . . . ?
C17 C18 C23 K1 116.1(5) . . . . ?
C17 C18 C23 C22 178.3(6) . . . . ?
C18 C19 C20 K1 69.6(6) . . . . ?
C18 C19 C20 C21 1.7(11) . . . . ?
C19 C18 C23 K1 -62.2(5) . . . . ?
C19 C18 C23 C22 0.0(9) . . . . ?
C19 C20 C21 K1 71.5(7) . . . . ?
C19 C20 C21 C22 -1.4(11) . . . . ?
C20 C21 C22 K1 72.1(7) . . . . ?
C20 C21 C22 C23 0.5(11) . . . . ?
C21 C22 C23 K1 66.4(6) . . . . ?
C21 C22 C23 C18 0.2(10) . . . . ?
C23 C18 C19 K1 63.4(5) . . . . ?
C23 C18 C19 C20 -1.0(9) . . . . ?
C24 C25 C26 K1 -108.8(5) . . . . ?
C24 C25 C26 C27 -177.0(6) . . . . ?
C24 C25 C30 K1 110.7(5) . . . . ?
C24 C25 C30 C29 175.8(6) . . . . ?
C25 C26 C27 K1 68.7(6) . . . . ?
C25 C26 C27 C28 1.6(10) . . . . ?
C26 C25 C30 K1 -67.0(5) . . . . ?
C26 C25 C30 C29 -1.9(9) . . . . ?
C26 C27 C28 K1 66.1(6) . . . . ?
C26 C27 C28 C29 -2.5(10) . . . . ?
C27 C28 C29 K1 67.4(6) . . . . ?
C27 C28 C29 C30 1.2(10) . . . . ?
C28 C29 C30 K1 65.6(6) . . . . ?
C28 C29 C30 C25 1.1(10) . . . . ?
C30 C25 C26 K1 68.9(5) . . . . ?
C30 C25 C26 C27 0.6(9) . . . . ?
C31A C32A C33A K1 107.1(7) . . . . ?
C31A C32A C33A C34A -179.8(9) . . . . ?
C31A C32A C37A K1 -109.6(10) . . . . ?
C31A C32A C37A C36A -178.3(16) . . . . ?
C32A C33A C34A K1 -71.5(9) . . . . ?
C32A C33A C34A C35A -0.8(17) . . . . ?
C33A C32A C37A K1 69.5(11) . . . . ?
C33A C32A C37A C36A 1(3) . . . . ?
C33A C34A C35A K1 -66.5(10) . . . . ?
C33A C34A C35A C36A -1.3(18) . . . . ?
C34A C35A C36A K1 -63.7(11) . . . . ?
C34A C35A C36A C37A 3(2) . . . . ?
C35A C36A C37A K1 -68.6(13) . . . . ?
C35A C36A C37A C32A -3(3) . . . . ?
C37A C32A C33A K1 -72.0(16) . . . . ?
C37A C32A C33A C34A 1(2) . . . . ?
C31B C32B C33B K1 108(2) . . . . ?
C31B C32B C33B C34B -179(4) . . . . ?
C31B C32B C37B K1 -108.5(19) . . . . ?
C31B C32B C37B C36B -180(2) . . . . ?
C32B C33B C34B K1 -69(5) . . . . ?
C32B C33B C34B C35B -3(7) . . . . ?
C33B C32B C37B K1 71(4) . . . . ?
C33B C32B C37B C36B 0(5) . . . . ?
C33B C34B C35B K1 -63(4) . . . . ?
C33B C34B C35B C36B 3(5) . . . . ?
C34B C35B C36B K1 -65.7(18) . . . . ?
C34B C35B C36B C37B -2(3) . . . . ?
C35B C36B C37B K1 -67(2) . . . . ?
C35B C36B C37B C32B 0(4) . . . . ?
C37B C32B C33B K1 -71(3) . . . . ?
C37B C32B C33B C34B 2(8) . . . . ?


_olex2_exptl_crystal_mounting_method 
'From fomblin on a microscope slide, on to a micromount.'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.62838
2 0.37162

####################################################################### 
# 
# 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_ccapg4
_database_code_depnum_ccdc_archive 'CCDC 2193340'
loop_
_audit_author_name
_audit_author_address
'George Whitehead'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2022-07-28 deposited with the CCDC.	2022-10-28 downloaded from the CCDC.
;

_manchester_internal_validation_user GFSW

_refine_special_details          
'Disordered toluene was modelled as disordered over two positions. All disordered phenyl sp2 bonds were refined to have simlar 1,2- bond distances. Similar neighbour atomic displacement parameter and rigid bond restraints were applied to the disordered species on account of the close overlap of disordered species.'

_audit_creation_date             2022-07-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
conrad.goodwin@manchester.ac.uk
george.whitehead@manchester.ac.uk
bscott@lanl.gov
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H38 La K P2, C7 H8'
_chemical_formula_sum            'C37 H46 K La P2'
_chemical_formula_weight         730.69
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -1.4094 9.0376 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   23.4224(2)
_cell_length_b                   10.06770(10)
_cell_length_c                   14.90600(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3514.98(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21340
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.1500
_cell_measurement_theta_min      3.5530
_shelx_estimated_absorpt_T_max   0.496
_shelx_estimated_absorpt_T_min   0.211
_exptl_absorpt_coefficient_mu    11.473
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49114
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.54a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 2 -9 0.0374
4 2 9 0.0711
9 -4 -6 0.0350
5 -6 -4 0.0611
-7 6 -2 0.0437
12 -1 -6 0.0742
-15 2 -1 0.0723
2 5 -7 0.0484
1 -4 8 0.0722
-9 -5 -3 0.0721
12 0 6 0.0840
-2 -2 9 0.0654
-4 0 9 0.0490
-12 4 1 0.0493

_exptl_crystal_preparation       'By MC.'
_exptl_crystal_recrystallization_method 'From toluene.'
_exptl_crystal_size_max          0.197
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.071
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29350
_diffrn_reflns_point_group_measured_fraction_full 0.869
_diffrn_reflns_point_group_measured_fraction_max 0.844
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.004
_diffrn_reflns_theta_min         3.774
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -35.00  27.00   0.50    1.00    --  -47.67  30.00 -38.00  124
  2  ω   -106.00 -51.00   0.50    1.00    --  -47.67 -30.00 160.00  110
  3  ω    -20.00   6.00   0.50    1.00    --   47.67 -30.00 160.00   52
  4  ω     62.00 105.00   0.50    1.00    --   47.67  30.00 -38.00   86
  5  ω   -147.00-122.00   0.50    2.00    --  -91.75 -30.00 160.00   50
  6  ω    101.00 169.00   0.50    2.00    --  113.25  30.00 -38.00  136
  7  ω   -119.00 -74.00   0.50    1.00    --  -47.67-125.00-120.00   90
  8  ω    -16.00  28.00   0.50    1.00    --  -47.67  19.00  90.00   88
  9  ω     52.00  78.00   0.50    1.00    --   47.67-125.00   0.00   52
 10  ω    -51.00 -26.00   0.50    2.00    --  -91.75  45.00  60.00   50
 11  ω    -51.00 -20.00   0.50    2.00    --  -91.75  61.00 120.00   62
 12  ω    -48.00 -23.00   0.50    2.00    --  -91.75  45.00-180.00   50
 13  ω     42.00  67.00   0.50    2.00    --  113.25 -61.00  30.00   50
 14  ω     42.00  70.00   0.50    2.00    --  113.25 -61.00-150.00   56
 15  ω     43.00  69.00   0.50    2.00    --  113.25 -61.00-180.00   52
 16  ω    101.00 148.00   0.50    2.00    --  113.25  15.00  90.00   94
 17  ω    153.00 178.00   0.50    2.00    --  113.25  15.00  90.00   50
 18  ω     95.00 121.00   0.50    2.00    --  113.25 125.00-150.00   52
 19  ω     42.00  68.00   0.50    2.00    --  113.25 -61.00 120.00   52
 20  ω     59.00  96.00   0.50    2.00    --  113.25 -77.00  30.00   74
 21  ω     60.00 104.00   0.50    2.00    --  113.25 -94.00   0.00   88
 22  ω     42.00  67.00   0.50    2.00    --  113.25 -61.00 -60.00   50
 23  ω    110.00 176.00   0.50    2.00    --  113.25  30.00-180.00  132
 24  ω     46.00  86.00   0.50    2.00    --  113.25-125.00 150.00   80
 25  ω     43.00  68.00   0.50    2.00    --  113.25 -61.00  60.00   50
 26  ω    116.00 174.00   0.50    2.00    --  113.25  30.00 -90.00  116
 27  ω     46.00  75.00   0.50    2.00    --  113.25 -77.00  60.00   58
 28  ω     42.00 104.00   0.50    2.00    --  113.25 -77.00   0.00  124
 29  ω    108.00 143.00   0.50    2.00    --  113.25  45.00-150.00   70
 30  ω    108.00 178.00   0.50    2.00    --  113.25  45.00  30.00  140
 31  ω     42.00  67.00   0.50    2.00    --  113.25 -61.00 150.00   50
 32  ω    135.00 175.00   0.50    2.00    --  113.25 125.00-150.00   80
 33  ω     46.00  71.00   0.50    2.00    --  113.25 -61.00   0.00   50
 34  ω     66.00  92.00   0.50    2.00    --  113.25 -77.00-120.00   52
 35  ω     44.00  70.00   0.50    2.00    --  113.25-125.00-180.00   52
 36  ω     42.00  67.00   0.50    2.00    --  113.25 -61.00 -30.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.634
_reflns_Friedel_fraction_full    0.726
_reflns_Friedel_fraction_max     0.682
_reflns_number_gt                6294
_reflns_number_total             6468
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.024
_refine_diff_density_min         -1.287
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.341(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         6468
_refine_ls_number_restraints     385
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0363
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0575P)²+4.4052P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.0988

_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.65901
 0.34099
2. Restrained distances
 C36B-C35B \\sim C35B-C34B \\sim C34B-C33B \\sim C33B-C32B \\sim C37B-C32B
\\sim C37B-C36B \\sim C33A-
 C32A \\sim C37A-C32A \\sim C37A-C36A \\sim C36A-C35A \\sim C34A-C35A \\sim
C34A-C33A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C31A \\sim C32A \\sim C33A \\sim C34A \\sim C35A \\sim C36A \\sim C37A \\sim
C31B \\sim C32B \\sim C33B \\sim C34B \\sim C35B \\sim C36B \\sim C37B: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 C31A, C32A, C33A, C34A, C35A, C36A, C37A, C31B, C32B, C33B, C34B, C35B, C36B,
 C37B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C31B)=Sof(H31D)=Sof(H31E)=Sof(H31F)=Sof(C32B)=Sof(C33B)=Sof(H33B)=
 Sof(C34B)=Sof(H34B)=Sof(C35B)=Sof(H35B)=Sof(C36B)=Sof(H36B)=Sof(C37B)=
 Sof(H37B)=1-FVAR(1)
 Sof(C31A)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C32A)=Sof(C33A)=Sof(H33A)=
 Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(H35A)=Sof(C36A)=Sof(H36A)=Sof(C37A)=
 Sof(H37A)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C24(H24A,H24B)
6.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C26(H26), C27(H27),
 C28(H28), C29(H29), C30(H30), C33A(H33A), C34A(H34A), C35A(H35A), C36A(H36A),
 C37A(H37A), C33B(H33B), C34B(H34B), C35B(H35B), C36B(H36B), C37B(H37B)
6.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C13(H13A,
 H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C),
 C31A(H31A,H31B,H31C), C31B(H31D,H31E,H31F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
La1 La 0.39946(2) 0.68443(2) 0.49651(7) 0.02497(10) Uani 1 1 d . . . . .
K1 K 0.22056(5) 0.53110(13) 0.49902(17) 0.0420(3) Uani 1 1 d . . . . .
P1 P 0.52332(5) 0.76450(12) 0.4949(2) 0.0356(3) Uani 1 1 d . . . . .
P2 P 0.35115(7) 0.40514(15) 0.48013(18) 0.0444(6) Uani 1 1 d . . . . .
C1 C 0.4855(3) 0.8453(9) 0.4062(6) 0.0325(17) Uani 1 1 d . . . . .
C2 C 0.4485(4) 0.9452(8) 0.4423(6) 0.0302(17) Uani 1 1 d . . . . .
C3 C 0.4495(4) 0.9508(8) 0.5369(6) 0.0313(18) Uani 1 1 d . . . . .
C4 C 0.4864(3) 0.8557(10) 0.5757(6) 0.0331(18) Uani 1 1 d . . . . .
C5 C 0.4943(5) 0.8176(10) 0.3097(8) 0.044(2) Uani 1 1 d . . . . .
H5A H 0.519527 0.740641 0.302834 0.067 Uiso 1 1 calc R U . . .
H5B H 0.511725 0.895179 0.280887 0.067 Uiso 1 1 calc R U . . .
H5C H 0.457417 0.798727 0.281335 0.067 Uiso 1 1 calc R U . . .
C6 C 0.4176(5) 1.0431(10) 0.3849(8) 0.045(2) Uani 1 1 d . . . . .
H6A H 0.409532 1.003114 0.326319 0.067 Uiso 1 1 calc R U . . .
H6B H 0.441313 1.122327 0.376811 0.067 Uiso 1 1 calc R U . . .
H6C H 0.381602 1.068039 0.413940 0.067 Uiso 1 1 calc R U . . .
C7 C 0.4169(5) 1.0553(9) 0.5891(7) 0.041(2) Uani 1 1 d . . . . .
H7A H 0.377221 1.057577 0.568511 0.061 Uiso 1 1 calc R U . . .
H7B H 0.434610 1.142332 0.579354 0.061 Uiso 1 1 calc R U . . .
H7C H 0.417970 1.033560 0.653148 0.061 Uiso 1 1 calc R U . . .
C8 C 0.4964(5) 0.8433(12) 0.6739(8) 0.047(2) Uani 1 1 d . . . . .
H8A H 0.459682 0.843879 0.705404 0.071 Uiso 1 1 calc R U . . .
H8B H 0.519714 0.918071 0.694586 0.071 Uiso 1 1 calc R U . . .
H8C H 0.516373 0.759778 0.686309 0.071 Uiso 1 1 calc R U . . .
C9 C 0.4056(4) 0.4308(10) 0.4018(8) 0.041(2) Uani 1 1 d . . . . .
C10 C 0.4586(5) 0.4400(8) 0.4443(7) 0.038(2) Uani 1 1 d . . . . .
C11 C 0.4572(5) 0.4359(9) 0.5396(7) 0.039(2) Uani 1 1 d . . . . .
C12 C 0.4004(4) 0.4151(11) 0.5707(8) 0.042(2) Uani 1 1 d . . . . .
C13 C 0.3993(4) 0.4324(12) 0.3015(7) 0.060(3) Uani 1 1 d . . . . .
H13A H 0.360271 0.407111 0.285355 0.090 Uiso 1 1 calc R U . . .
H13B H 0.426303 0.369334 0.274876 0.090 Uiso 1 1 calc R U . . .
H13C H 0.407345 0.521931 0.278949 0.090 Uiso 1 1 calc R U . . .
C14 C 0.5139(5) 0.4456(12) 0.3913(9) 0.055(3) Uani 1 1 d . . . . .
H14A H 0.506835 0.487469 0.333040 0.083 Uiso 1 1 calc R U . . .
H14B H 0.528335 0.355239 0.382122 0.083 Uiso 1 1 calc R U . . .
H14C H 0.542195 0.497586 0.424652 0.083 Uiso 1 1 calc R U . . .
C15 C 0.5073(6) 0.4338(11) 0.6008(8) 0.051(3) Uani 1 1 d . . . . .
H15A H 0.541620 0.460434 0.567611 0.076 Uiso 1 1 calc R U . . .
H15B H 0.512546 0.343911 0.624582 0.076 Uiso 1 1 calc R U . . .
H15C H 0.500919 0.495787 0.650474 0.076 Uiso 1 1 calc R U . . .
C16 C 0.3842(5) 0.3851(9) 0.6651(7) 0.057(2) Uani 1 1 d . . . . .
H16A H 0.398679 0.455309 0.704562 0.086 Uiso 1 1 calc R U . . .
H16B H 0.400809 0.299702 0.682893 0.086 Uiso 1 1 calc R U . . .
H16C H 0.342546 0.380510 0.670006 0.086 Uiso 1 1 calc R U . . .
C17 C 0.3330(4) 0.7610(10) 0.3647(7) 0.052(2) Uani 1 1 d . . . . .
H17A H 0.332842 0.859216 0.367703 0.063 Uiso 1 1 calc R U . . .
H17B H 0.354033 0.737895 0.309197 0.063 Uiso 1 1 calc R U . . .
C18 C 0.2744(4) 0.7237(12) 0.3475(7) 0.044(2) Uani 1 1 d . . . . .
C19 C 0.2278(5) 0.7982(10) 0.3823(8) 0.052(2) Uani 1 1 d . . . . .
H19 H 0.235490 0.878819 0.413125 0.062 Uiso 1 1 calc R U . . .
C20 C 0.1723(4) 0.7581(13) 0.3732(7) 0.057(3) Uani 1 1 d . . . . .
H20 H 0.142575 0.810330 0.398497 0.069 Uiso 1 1 calc R U . . .
C21 C 0.1590(4) 0.6446(14) 0.3284(8) 0.057(3) Uani 1 1 d . . . . .
H21 H 0.120328 0.617654 0.322789 0.069 Uiso 1 1 calc R U . . .
C22 C 0.2024(5) 0.5680(13) 0.2906(8) 0.051(3) Uani 1 1 d . . . . .
H22 H 0.193262 0.490122 0.257569 0.062 Uiso 1 1 calc R U . . .
C23 C 0.2586(4) 0.6058(11) 0.3015(6) 0.043(2) Uani 1 1 d . . . . .
H23 H 0.287841 0.550991 0.277356 0.052 Uiso 1 1 calc R U . . .
C24 C 0.3526(4) 0.7362(8) 0.6563(7) 0.044(2) Uani 1 1 d . . . . .
H24A H 0.370399 0.678193 0.702070 0.053 Uiso 1 1 calc R U . . .
H24B H 0.360859 0.829436 0.672825 0.053 Uiso 1 1 calc R U . . .
C25 C 0.2903(4) 0.7155(9) 0.6577(7) 0.044(2) Uani 1 1 d . . . . .
C26 C 0.2659(4) 0.6051(10) 0.7048(6) 0.044(2) Uani 1 1 d . . . . .
H26 H 0.290379 0.544580 0.734922 0.053 Uiso 1 1 calc R U . . .
C27 C 0.2078(5) 0.5844(15) 0.7074(8) 0.057(3) Uani 1 1 d . . . . .
H27 H 0.193106 0.509308 0.738225 0.068 Uiso 1 1 calc R U . . .
C28 C 0.1711(6) 0.6705(15) 0.6663(10) 0.069(4) Uani 1 1 d . . . . .
H28 H 0.131073 0.655574 0.667978 0.083 Uiso 1 1 calc R U . . .
C29 C 0.1930(6) 0.7786(15) 0.6226(8) 0.069(3) Uani 1 1 d . . . . .
H29 H 0.167752 0.840593 0.595533 0.082 Uiso 1 1 calc R U . . .
C30 C 0.2519(5) 0.7997(10) 0.6170(7) 0.053(2) Uani 1 1 d . . . . .
H30 H 0.265788 0.873996 0.584374 0.063 Uiso 1 1 calc R U . . .
C31A C 0.0677(8) 0.3658(15) 0.4513(14) 0.062(4) Uani 0.578(15) 1 d . U P A 1
H31A H 0.037001 0.299682 0.451051 0.093 Uiso 0.578(15) 1 calc R U P A 1
H31B H 0.073034 0.400753 0.390547 0.093 Uiso 0.578(15) 1 calc R U P A 1
H31C H 0.057611 0.438602 0.491966 0.093 Uiso 0.578(15) 1 calc R U P A 1
C32A C 0.1208(5) 0.3035(10) 0.4819(11) 0.041(3) Uani 0.578(15) 1 d D U P A 1
C33A C 0.1326(9) 0.302(2) 0.5723(12) 0.049(4) Uani 0.578(15) 1 d D U P A 1
H33A H 0.106311 0.339427 0.613894 0.059 Uiso 0.578(15) 1 calc R U P A 1
C34A C 0.1834(7) 0.2465(17) 0.6020(12) 0.053(4) Uani 0.578(15) 1 d D U P A 1
H34A H 0.191740 0.244567 0.664332 0.063 Uiso 0.578(15) 1 calc R U P A 1
C35A C 0.2213(10) 0.1942(19) 0.5422(15) 0.060(4) Uani 0.578(15) 1 d D U P A 1
H35A H 0.255376 0.154169 0.563821 0.071 Uiso 0.578(15) 1 calc R U P A 1
C36A C 0.2113(8) 0.1981(19) 0.4501(17) 0.061(4) Uani 0.578(15) 1 d D U P A 1
H36A H 0.238914 0.167068 0.408338 0.073 Uiso 0.578(15) 1 calc R U P A 1
C37A C 0.1589(10) 0.250(4) 0.4218(15) 0.047(5) Uani 0.578(15) 1 d D U P A 1
H37A H 0.149417 0.247993 0.359813 0.056 Uiso 0.578(15) 1 calc R U P A 1
C31B C 0.2350(13) 0.143(3) 0.527(3) 0.082(9) Uani 0.422(15) 1 d . U P A 2
H31D H 0.262533 0.158565 0.478941 0.122 Uiso 0.422(15) 1 calc R U P A 2
H31E H 0.222323 0.050722 0.526151 0.122 Uiso 0.422(15) 1 calc R U P A 2
H31F H 0.253096 0.162471 0.585240 0.122 Uiso 0.422(15) 1 calc R U P A 2
C32B C 0.1853(8) 0.2319(16) 0.5150(14) 0.052(4) Uani 0.422(15) 1 d D U P A 2
C33B C 0.1710(17) 0.259(5) 0.427(2) 0.058(7) Uani 0.422(15) 1 d D U P A 2
H33B H 0.192797 0.226232 0.378003 0.069 Uiso 0.422(15) 1 calc R U P A 2
C34B C 0.1233(9) 0.337(3) 0.414(2) 0.057(5) Uani 0.422(15) 1 d D U P A 2
H34B H 0.110413 0.355889 0.355366 0.069 Uiso 0.422(15) 1 calc R U P A 2
C35B C 0.0942(7) 0.3892(17) 0.4870(17) 0.052(4) Uani 0.422(15) 1 d D U P A 2
H35B H 0.061962 0.444022 0.475949 0.062 Uiso 0.422(15) 1 calc R U P A 2
C36B C 0.1098(10) 0.365(3) 0.5747(17) 0.054(5) Uani 0.422(15) 1 d D U P A 2
H36B H 0.089410 0.401756 0.623809 0.065 Uiso 0.422(15) 1 calc R U P A 2
C37B C 0.1572(11) 0.284(3) 0.5870(17) 0.052(5) Uani 0.422(15) 1 d D U P A 2
H37B H 0.170031 0.263855 0.646031 0.062 Uiso 0.422(15) 1 calc R U P A 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
La1 P1 3.0112(12) . ?
La1 P2 3.0407(15) . ?
La1 C1 2.915(8) . ?
La1 C2 2.977(8) . ?
La1 C3 2.987(8) . ?
La1 C4 2.918(8) . ?
La1 C9 2.921(10) . ?
La1 C10 2.929(8) . ?
La1 C11 2.915(10) . ?
La1 C12 2.928(11) . ?
La1 C17 2.622(8) . ?
La1 C24 2.675(9) . ?
K1 P2 3.323(2) . ?
K1 C18 3.232(10) . ?
K1 C19 3.207(11) . ?
K1 C20 3.166(11) . ?
K1 C21 3.139(11) . ?
K1 C22 3.157(12) . ?
K1 C23 3.167(10) . ?
K1 C25 3.422(11) . ?
K1 C26 3.330(10) . ?
K1 C27 3.166(12) . ?
K1 C28 3.087(13) . ?
K1 C29 3.165(13) . ?
K1 C30 3.308(10) . ?
K1 C32A 3.283(11) . ?
K1 C33A 3.28(2) . ?
K1 C34A 3.366(17) . ?
K1 C35A 3.452(19) . ?
K1 C36A 3.44(2) . ?
K1 C37A 3.38(4) . ?
K1 C32B 3.132(16) . ?
K1 C33B 3.16(5) . ?
K1 C34B 3.25(2) . ?
K1 C35B 3.291(17) . ?
K1 C36B 3.29(3) . ?
K1 C37B 3.18(3) . ?
P1 C1 1.788(9) . ?
P1 C4 1.744(10) . ?
P2 C9 1.748(12) . ?
P2 C12 1.778(11) . ?
C1 C2 1.434(13) . ?
C1 C5 1.480(15) . ?
C2 C3 1.412(9) . ?
C2 C6 1.491(13) . ?
C3 C4 1.414(13) . ?
C3 C7 1.514(13) . ?
C4 C8 1.487(15) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.396(15) . ?
C9 C13 1.502(16) . ?
C10 C11 1.421(9) . ?
C10 C14 1.518(16) . ?
C11 C12 1.425(15) . ?
C11 C15 1.488(15) . ?
C12 C16 1.489(15) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.447(12) . ?
C18 C19 1.423(15) . ?
C18 C23 1.419(16) . ?
C19 H19 0.9500 . ?
C19 C20 1.368(16) . ?
C20 H20 0.9500 . ?
C20 C21 1.359(19) . ?
C21 H21 0.9500 . ?
C21 C22 1.394(17) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(14) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.473(13) . ?
C25 C26 1.434(14) . ?
C25 C30 1.376(16) . ?
C26 H26 0.9500 . ?
C26 C27 1.375(16) . ?
C27 H27 0.9500 . ?
C27 C28 1.37(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.37(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.398(18) . ?
C30 H30 0.9500 . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C31A C32A 1.46(2) . ?
C32A C33A 1.376(16) . ?
C32A C37A 1.374(16) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.388(16) . ?
C34A H34A 0.9500 . ?
C34A C35A 1.365(17) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.393(16) . ?
C36A H36A 0.9500 . ?
C36A C37A 1.400(17) . ?
C37A H37A 0.9500 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C31B C32B 1.48(3) . ?
C32B C33B 1.382(19) . ?
C32B C37B 1.362(17) . ?
C33B H33B 0.9500 . ?
C33B C34B 1.379(18) . ?
C34B H34B 0.9500 . ?
C34B C35B 1.380(18) . ?
C35B H35B 0.9500 . ?
C35B C36B 1.379(18) . ?
C36B H36B 0.9500 . ?
C36B C37B 1.392(17) . ?
C37B H37B 0.9500 . ?

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
P1 La1 P2 127.26(4) . . ?
C1 La1 P1 35.06(18) . . ?
C1 La1 P2 137.2(2) . . ?
C1 La1 C2 28.1(3) . . ?
C1 La1 C3 47.4(3) . . ?
C1 La1 C4 51.39(19) . . ?
C1 La1 C9 103.2(3) . . ?
C1 La1 C10 91.0(3) . . ?
C1 La1 C12 133.1(2) . . ?
C2 La1 P1 52.44(18) . . ?
C2 La1 P2 159.58(19) . . ?
C2 La1 C3 27.38(17) . . ?
C3 La1 P1 51.94(18) . . ?
C3 La1 P2 172.78(19) . . ?
C4 La1 P1 34.16(19) . . ?
C4 La1 P2 147.00(19) . . ?
C4 La1 C2 47.1(3) . . ?
C4 La1 C3 27.7(3) . . ?
C4 La1 C9 132.7(3) . . ?
C4 La1 C10 105.9(3) . . ?
C4 La1 C12 112.9(3) . . ?
C9 La1 P1 100.5(2) . . ?
C9 La1 P2 34.0(2) . . ?
C9 La1 C2 128.4(3) . . ?
C9 La1 C3 149.6(3) . . ?
C9 La1 C10 27.6(3) . . ?
C9 La1 C12 51.1(3) . . ?
C10 La1 P1 76.5(2) . . ?
C10 La1 P2 51.5(2) . . ?
C10 La1 C2 119.1(3) . . ?
C10 La1 C3 128.5(3) . . ?
C11 La1 P1 77.6(2) . . ?
C11 La1 P2 52.9(2) . . ?
C11 La1 C1 104.9(3) . . ?
C11 La1 C2 129.6(3) . . ?
C11 La1 C3 123.0(3) . . ?
C11 La1 C4 95.4(3) . . ?
C11 La1 C9 48.2(3) . . ?
C11 La1 C10 28.13(18) . . ?
C11 La1 C12 28.2(3) . . ?
C12 La1 P1 104.11(19) . . ?
C12 La1 P2 34.6(2) . . ?
C12 La1 C2 156.4(3) . . ?
C12 La1 C3 138.8(3) . . ?
C12 La1 C10 47.1(3) . . ?
C17 La1 P1 119.2(2) . . ?
C17 La1 P2 89.5(2) . . ?
C17 La1 C1 84.3(3) . . ?
C17 La1 C2 76.5(3) . . ?
C17 La1 C3 96.9(3) . . ?
C17 La1 C4 122.9(3) . . ?
C17 La1 C9 85.6(3) . . ?
C17 La1 C10 109.2(3) . . ?
C17 La1 C11 133.8(3) . . ?
C17 La1 C12 124.0(3) . . ?
C17 La1 C24 111.5(4) . . ?
C24 La1 P1 110.52(19) . . ?
C24 La1 P2 95.67(17) . . ?
C24 La1 C1 126.0(3) . . ?
C24 La1 C2 103.2(2) . . ?
C24 La1 C3 78.9(2) . . ?
C24 La1 C4 79.1(3) . . ?
C24 La1 C9 128.4(3) . . ?
C24 La1 C10 126.5(3) . . ?
C24 La1 C11 99.3(3) . . ?
C24 La1 C12 81.2(3) . . ?
P2 K1 C25 79.99(16) . . ?
P2 K1 C26 82.53(18) . . ?
P2 K1 C34A 87.2(3) . . ?
P2 K1 C35A 68.7(4) . . ?
P2 K1 C36A 70.6(3) . . ?
P2 K1 C37A 92.6(3) . . ?
C18 K1 P2 79.1(2) . . ?
C18 K1 C25 88.35(18) . . ?
C18 K1 C26 112.6(2) . . ?
C18 K1 C30 78.1(3) . . ?
C18 K1 C32A 129.9(3) . . ?
C18 K1 C33A 154.1(3) . . ?
C18 K1 C34A 158.5(4) . . ?
C18 K1 C35A 135.8(4) . . ?
C18 K1 C36A 117.5(5) . . ?
C18 K1 C37A 115.5(5) . . ?
C18 K1 C34B 111.2(6) . . ?
C18 K1 C35B 125.0(4) . . ?
C18 K1 C36B 148.5(4) . . ?
C19 K1 P2 103.0(2) . . ?
C19 K1 C18 25.5(3) . . ?
C19 K1 C25 84.0(3) . . ?
C19 K1 C26 107.2(3) . . ?
C19 K1 C30 65.9(2) . . ?
C19 K1 C32A 125.5(3) . . ?
C19 K1 C33A 143.4(4) . . ?
C19 K1 C34A 167.2(4) . . ?
C19 K1 C35A 157.6(4) . . ?
C19 K1 C36A 134.9(5) . . ?
C19 K1 C37A 122.7(5) . . ?
C19 K1 C34B 109.2(6) . . ?
C19 K1 C35B 112.4(4) . . ?
C19 K1 C36B 130.9(5) . . ?
C20 K1 P2 123.7(2) . . ?
C20 K1 C18 45.0(3) . . ?
C20 K1 C19 24.8(3) . . ?
C20 K1 C23 51.6(3) . . ?
C20 K1 C25 100.9(3) . . ?
C20 K1 C26 119.9(3) . . ?
C20 K1 C27 115.2(4) . . ?
C20 K1 C30 78.7(3) . . ?
C20 K1 C32A 101.7(3) . . ?
C20 K1 C33A 118.7(4) . . ?
C20 K1 C34A 142.4(4) . . ?
C20 K1 C35A 145.2(5) . . ?
C20 K1 C36A 123.8(4) . . ?
C20 K1 C37A 104.5(5) . . ?
C20 K1 C34B 87.3(6) . . ?
C20 K1 C35B 87.7(4) . . ?
C20 K1 C36B 106.8(4) . . ?
C20 K1 C37B 130.0(6) . . ?
C21 K1 P2 119.5(2) . . ?
C21 K1 C18 52.7(3) . . ?
C21 K1 C19 43.9(3) . . ?
C21 K1 C20 24.9(3) . . ?
C21 K1 C22 25.6(3) . . ?
C21 K1 C23 44.7(3) . . ?
C21 K1 C25 125.6(3) . . ?
C21 K1 C26 144.2(3) . . ?
C21 K1 C27 133.6(4) . . ?
C21 K1 C29 95.2(3) . . ?
C21 K1 C30 103.6(3) . . ?
C21 K1 C32A 82.2(4) . . ?
C21 K1 C33A 103.7(4) . . ?
C21 K1 C34A 124.1(4) . . ?
C21 K1 C35A 120.7(5) . . ?
C21 K1 C36A 98.9(5) . . ?
C21 K1 C37A 80.4(5) . . ?
C21 K1 C33B 82.6(5) . . ?
C21 K1 C34B 65.3(6) . . ?
C21 K1 C35B 72.6(5) . . ?
C21 K1 C36B 95.8(4) . . ?
C21 K1 C37B 113.9(6) . . ?
C22 K1 P2 94.9(2) . . ?
C22 K1 C18 45.2(3) . . ?
C22 K1 C19 51.3(3) . . ?
C22 K1 C20 44.3(3) . . ?
C22 K1 C23 25.2(3) . . ?
C22 K1 C25 132.9(3) . . ?
C22 K1 C26 157.4(3) . . ?
C22 K1 C27 158.8(2) . . ?
C22 K1 C29 116.9(3) . . ?
C22 K1 C30 117.2(3) . . ?
C22 K1 C32A 84.8(4) . . ?
C22 K1 C33A 109.0(4) . . ?
C22 K1 C34A 120.9(4) . . ?
C22 K1 C35A 107.4(5) . . ?
C22 K1 C36A 84.1(5) . . ?
C22 K1 C37A 72.9(5) . . ?
C22 K1 C33B 73.6(6) . . ?
C22 K1 C34B 66.1(6) . . ?
C22 K1 C35B 82.9(5) . . ?
C22 K1 C36B 106.9(5) . . ?
C22 K1 C37B 115.8(6) . . ?
C23 K1 P2 75.68(18) . . ?
C23 K1 C18 25.6(3) . . ?
C23 K1 C19 44.1(3) . . ?
C23 K1 C25 112.3(3) . . ?
C23 K1 C26 135.51(16) . . ?
C23 K1 C30 103.7(3) . . ?
C23 K1 C32A 107.1(3) . . ?
C23 K1 C33A 130.8(4) . . ?
C23 K1 C34A 134.4(4) . . ?
C23 K1 C35A 113.9(4) . . ?
C23 K1 C36A 93.0(5) . . ?
C23 K1 C37A 90.2(5) . . ?
C23 K1 C34B 88.8(6) . . ?
C23 K1 C35B 107.8(5) . . ?
C23 K1 C36B 131.5(5) . . ?
C23 K1 C37B 134.5(5) . . ?
C25 K1 C35A 113.7(5) . . ?
C25 K1 C36A 134.9(4) . . ?
C26 K1 C25 24.5(2) . . ?
C26 K1 C34A 81.5(4) . . ?
C26 K1 C35A 92.7(5) . . ?
C26 K1 C36A 115.7(4) . . ?
C26 K1 C37A 129.6(5) . . ?
C27 K1 P2 103.6(3) . . ?
C27 K1 C18 128.3(3) . . ?
C27 K1 C19 113.3(3) . . ?
C27 K1 C23 153.9(3) . . ?
C27 K1 C25 43.5(3) . . ?
C27 K1 C26 24.3(3) . . ?
C27 K1 C30 50.3(3) . . ?
C27 K1 C32A 97.3(4) . . ?
C27 K1 C33A 74.5(4) . . ?
C27 K1 C34A 70.9(4) . . ?
C27 K1 C35A 89.1(5) . . ?
C27 K1 C36A 111.6(5) . . ?
C27 K1 C37A 115.8(5) . . ?
C27 K1 C34B 114.6(6) . . ?
C27 K1 C35B 92.4(5) . . ?
C27 K1 C36B 71.1(5) . . ?
C27 K1 C37B 71.6(5) . . ?
C28 K1 P2 126.0(3) . . ?
C28 K1 C18 116.0(4) . . ?
C28 K1 C19 94.4(4) . . ?
C28 K1 C20 90.9(4) . . ?
C28 K1 C21 108.5(3) . . ?
C28 K1 C22 133.7(4) . . ?
C28 K1 C23 138.5(4) . . ?
C28 K1 C25 51.3(3) . . ?
C28 K1 C26 43.4(3) . . ?
C28 K1 C27 25.2(4) . . ?
C28 K1 C29 25.2(4) . . ?
C28 K1 C30 44.1(3) . . ?
C28 K1 C32A 96.5(4) . . ?
C28 K1 C33A 79.3(5) . . ?
C28 K1 C34A 85.5(4) . . ?
C28 K1 C35A 107.4(5) . . ?
C28 K1 C36A 126.2(5) . . ?
C28 K1 C37A 119.7(4) . . ?
C28 K1 C32B 106.1(5) . . ?
C28 K1 C33B 122.0(7) . . ?
C28 K1 C34B 108.8(5) . . ?
C28 K1 C35B 84.5(5) . . ?
C28 K1 C36B 70.0(6) . . ?
C28 K1 C37B 81.3(5) . . ?
C29 K1 P2 122.5(3) . . ?
C29 K1 C18 90.8(4) . . ?
C29 K1 C19 70.5(3) . . ?
C29 K1 C20 72.8(3) . . ?
C29 K1 C23 114.3(3) . . ?
C29 K1 C25 42.9(3) . . ?
C29 K1 C26 49.7(3) . . ?
C29 K1 C27 43.6(4) . . ?
C29 K1 C30 24.8(3) . . ?
C29 K1 C32A 116.7(4) . . ?
C29 K1 C33A 103.4(5) . . ?
C29 K1 C34A 110.6(4) . . ?
C29 K1 C35A 131.8(5) . . ?
C29 K1 C36A 151.5(5) . . ?
C29 K1 C37A 140.4(4) . . ?
C29 K1 C34B 123.7(5) . . ?
C29 K1 C35B 101.0(5) . . ?
C29 K1 C36B 92.3(6) . . ?
C29 K1 C37B 106.4(5) . . ?
C30 K1 P2 98.8(2) . . ?
C30 K1 C25 23.5(3) . . ?
C30 K1 C26 42.0(3) . . ?
C30 K1 C34A 120.7(4) . . ?
C30 K1 C35A 134.6(5) . . ?
C30 K1 C36A 157.5(4) . . ?
C30 K1 C37A 163.8(4) . . ?
C32A K1 P2 112.5(2) . . ?
C32A K1 C25 140.6(3) . . ?
C32A K1 C26 117.0(3) . . ?
C32A K1 C30 140.3(3) . . ?
C32A K1 C34A 42.0(4) . . ?
C32A K1 C35A 48.1(4) . . ?
C32A K1 C36A 42.1(4) . . ?
C32A K1 C37A 23.7(3) . . ?
C33A K1 P2 109.8(4) . . ?
C33A K1 C25 116.8(4) . . ?
C33A K1 C26 92.9(3) . . ?
C33A K1 C30 122.5(4) . . ?
C33A K1 C32A 24.2(3) . . ?
C33A K1 C34A 24.1(3) . . ?
C33A K1 C35A 41.5(5) . . ?
C33A K1 C36A 49.2(6) . . ?
C33A K1 C37A 42.0(5) . . ?
C34A K1 C25 105.7(4) . . ?
C34A K1 C35A 23.1(3) . . ?
C34A K1 C36A 41.4(5) . . ?
C34A K1 C37A 48.1(5) . . ?
C36A K1 C35A 23.3(3) . . ?
C37A K1 C25 153.4(5) . . ?
C37A K1 C35A 40.8(6) . . ?
C37A K1 C36A 23.7(3) . . ?
C32B K1 P2 83.2(4) . . ?
C32B K1 C18 137.1(4) . . ?
C32B K1 C19 149.5(4) . . ?
C32B K1 C20 130.2(5) . . ?
C32B K1 C21 106.9(5) . . ?
C32B K1 C22 98.8(4) . . ?
C32B K1 C23 111.9(4) . . ?
C32B K1 C25 126.5(4) . . ?
C32B K1 C26 103.2(4) . . ?
C32B K1 C27 93.7(5) . . ?
C32B K1 C29 131.2(5) . . ?
C32B K1 C30 143.5(4) . . ?
C32B K1 C33B 25.4(4) . . ?
C32B K1 C34B 43.0(6) . . ?
C32B K1 C35B 49.4(5) . . ?
C32B K1 C36B 43.6(6) . . ?
C32B K1 C37B 24.9(3) . . ?
C33B K1 P2 88.8(6) . . ?
C33B K1 C18 115.2(7) . . ?
C33B K1 C19 124.1(6) . . ?
C33B K1 C20 107.0(5) . . ?
C33B K1 C23 89.6(7) . . ?
C33B K1 C25 151.6(5) . . ?
C33B K1 C26 128.6(6) . . ?
C33B K1 C27 116.5(7) . . ?
C33B K1 C29 143.6(7) . . ?
C33B K1 C30 165.9(7) . . ?
C33B K1 C34B 24.8(4) . . ?
C33B K1 C35B 43.6(7) . . ?
C33B K1 C36B 52.1(9) . . ?
C33B K1 C37B 44.9(7) . . ?
C34B K1 P2 112.5(4) . . ?
C34B K1 C25 158.0(5) . . ?
C34B K1 C26 135.6(6) . . ?
C34B K1 C30 148.4(5) . . ?
C34B K1 C35B 24.3(3) . . ?
C34B K1 C36B 43.5(5) . . ?
C35B K1 P2 131.1(3) . . ?
C35B K1 C25 134.6(5) . . ?
C35B K1 C26 115.7(5) . . ?
C35B K1 C30 125.7(4) . . ?
C36B K1 P2 124.2(4) . . ?
C36B K1 C25 114.6(5) . . ?
C36B K1 C26 92.8(5) . . ?
C36B K1 C30 114.1(5) . . ?
C36B K1 C35B 24.2(3) . . ?
C37B K1 P2 99.5(4) . . ?
C37B K1 C18 159.9(5) . . ?
C37B K1 C19 154.8(6) . . ?
C37B K1 C25 111.2(6) . . ?
C37B K1 C26 86.8(6) . . ?
C37B K1 C30 121.6(5) . . ?
C37B K1 C34B 50.5(8) . . ?
C37B K1 C35B 42.6(6) . . ?
C37B K1 C36B 24.8(3) . . ?
C1 P1 La1 69.5(3) . . ?
C4 P1 La1 70.0(3) . . ?
C4 P1 C1 91.5(3) . . ?
La1 P2 K1 89.02(5) . . ?
C9 P2 La1 69.2(3) . . ?
C9 P2 K1 132.2(3) . . ?
C9 P2 C12 91.5(3) . . ?
C12 P2 La1 69.2(4) . . ?
C12 P2 K1 120.7(3) . . ?
P1 C1 La1 75.4(3) . . ?
C2 C1 La1 78.3(5) . . ?
C2 C1 P1 110.0(7) . . ?
C2 C1 C5 125.5(8) . . ?
C5 C1 La1 116.1(6) . . ?
C5 C1 P1 124.4(7) . . ?
C1 C2 La1 73.5(5) . . ?
C1 C2 C6 122.8(9) . . ?
C3 C2 La1 76.7(6) . . ?
C3 C2 C1 113.1(9) . . ?
C3 C2 C6 123.7(10) . . ?
C6 C2 La1 123.4(6) . . ?
C2 C3 La1 75.9(6) . . ?
C2 C3 C4 113.1(10) . . ?
C2 C3 C7 122.2(10) . . ?
C4 C3 La1 73.4(5) . . ?
C4 C3 C7 124.6(9) . . ?
C7 C3 La1 122.0(6) . . ?
P1 C4 La1 75.9(3) . . ?
C3 C4 La1 78.9(5) . . ?
C3 C4 P1 112.2(7) . . ?
C3 C4 C8 123.8(9) . . ?
C8 C4 La1 117.3(6) . . ?
C8 C4 P1 123.9(8) . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
P2 C9 La1 76.7(4) . . ?
C10 C9 La1 76.5(5) . . ?
C10 C9 P2 110.8(8) . . ?
C10 C9 C13 122.5(10) . . ?
C13 C9 La1 117.8(7) . . ?
C13 C9 P2 126.5(8) . . ?
C9 C10 La1 75.9(5) . . ?
C9 C10 C11 115.5(11) . . ?
C9 C10 C14 121.7(10) . . ?
C11 C10 La1 75.4(6) . . ?
C11 C10 C14 122.7(12) . . ?
C14 C10 La1 120.7(7) . . ?
C10 C11 La1 76.5(7) . . ?
C10 C11 C12 110.5(11) . . ?
C10 C11 C15 126.5(12) . . ?
C12 C11 La1 76.4(6) . . ?
C12 C11 C15 122.4(10) . . ?
C15 C11 La1 120.9(7) . . ?
P2 C12 La1 76.2(4) . . ?
C11 C12 La1 75.4(6) . . ?
C11 C12 P2 111.5(8) . . ?
C11 C12 C16 125.1(10) . . ?
C16 C12 La1 122.9(7) . . ?
C16 C12 P2 122.8(8) . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
La1 C17 H17A 105.2 . . ?
La1 C17 H17B 105.2 . . ?
H17A C17 H17B 105.9 . . ?
C18 C17 La1 128.3(6) . . ?
C18 C17 H17A 105.2 . . ?
C18 C17 H17B 105.2 . . ?
C17 C18 K1 113.7(6) . . ?
C19 C18 K1 76.2(6) . . ?
C19 C18 C17 121.8(11) . . ?
C23 C18 K1 74.6(6) . . ?
C23 C18 C17 123.3(10) . . ?
C23 C18 C19 114.7(8) . . ?
K1 C19 H19 117.7 . . ?
C18 C19 K1 78.2(6) . . ?
C18 C19 H19 118.7 . . ?
C20 C19 K1 75.9(7) . . ?
C20 C19 C18 122.5(11) . . ?
C20 C19 H19 118.7 . . ?
K1 C20 H20 115.2 . . ?
C19 C20 K1 79.3(6) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 K1 76.5(7) . . ?
C21 C20 C19 120.9(10) . . ?
C21 C20 H20 119.5 . . ?
K1 C21 H21 113.9 . . ?
C20 C21 K1 78.6(6) . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.8(10) . . ?
C22 C21 K1 77.9(6) . . ?
C22 C21 H21 120.1 . . ?
K1 C22 H22 116.3 . . ?
C21 C22 K1 76.5(7) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 K1 77.8(6) . . ?
C23 C22 C21 119.6(11) . . ?
C23 C22 H22 120.2 . . ?
K1 C23 H23 114.7 . . ?
C18 C23 K1 79.8(6) . . ?
C18 C23 H23 118.8 . . ?
C22 C23 K1 77.0(6) . . ?
C22 C23 C18 122.4(10) . . ?
C22 C23 H23 118.8 . . ?
La1 C24 H24A 109.0 . . ?
La1 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C25 C24 La1 113.0(6) . . ?
C25 C24 H24A 109.0 . . ?
C25 C24 H24B 109.0 . . ?
C24 C25 K1 122.7(6) . . ?
C26 C25 K1 74.2(6) . . ?
C26 C25 C24 120.8(9) . . ?
C30 C25 K1 73.6(6) . . ?
C30 C25 C24 123.6(9) . . ?
C30 C25 C26 115.6(10) . . ?
K1 C26 H26 119.0 . . ?
C25 C26 K1 81.4(6) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 K1 71.2(7) . . ?
C27 C26 C25 121.7(11) . . ?
C27 C26 H26 119.2 . . ?
K1 C27 H27 111.9 . . ?
C26 C27 K1 84.5(6) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 K1 74.1(8) . . ?
C28 C27 C26 120.9(12) . . ?
C28 C27 H27 119.5 . . ?
K1 C28 H28 108.7 . . ?
C27 C28 K1 80.7(7) . . ?
C27 C28 H28 120.6 . . ?
C27 C28 C29 118.8(12) . . ?
C29 C28 K1 80.6(8) . . ?
C29 C28 H28 120.6 . . ?
K1 C29 H29 113.4 . . ?
C28 C29 K1 74.2(8) . . ?
C28 C29 H29 119.4 . . ?
C28 C29 C30 121.3(12) . . ?
C30 C29 K1 83.3(7) . . ?
C30 C29 H29 119.4 . . ?
K1 C30 H30 116.6 . . ?
C25 C30 K1 82.9(6) . . ?
C25 C30 C29 121.7(11) . . ?
C25 C30 H30 119.2 . . ?
C29 C30 K1 71.9(7) . . ?
C29 C30 H30 119.2 . . ?
H31A C31A H31B 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C32A C31A H31A 109.5 . . ?
C32A C31A H31B 109.5 . . ?
C32A C31A H31C 109.5 . . ?
C31A C32A K1 109.2(8) . . ?
C33A C32A K1 77.7(10) . . ?
C33A C32A C31A 118.6(15) . . ?
C37A C32A K1 82.1(16) . . ?
C37A C32A C31A 121.1(16) . . ?
C37A C32A C33A 120.3(16) . . ?
K1 C33A H33A 110.4 . . ?
C32A C33A K1 78.1(9) . . ?
C32A C33A H33A 120.4 . . ?
C32A C33A C34A 119.2(18) . . ?
C34A C33A K1 81.5(11) . . ?
C34A C33A H33A 120.4 . . ?
K1 C34A H34A 114.2 . . ?
C33A C34A K1 74.4(11) . . ?
C33A C34A H34A 119.8 . . ?
C35A C34A K1 82.0(11) . . ?
C35A C34A C33A 120(2) . . ?
C35A C34A H34A 119.8 . . ?
K1 C35A H35A 119.0 . . ?
C34A C35A K1 74.9(11) . . ?
C34A C35A H35A 119.2 . . ?
C34A C35A C36A 122(2) . . ?
C36A C35A K1 77.7(13) . . ?
C36A C35A H35A 119.2 . . ?
K1 C36A H36A 114.7 . . ?
C35A C36A K1 78.9(14) . . ?
C35A C36A H36A 121.5 . . ?
C35A C36A C37A 117(2) . . ?
C37A C36A K1 75.9(17) . . ?
C37A C36A H36A 121.5 . . ?
K1 C37A H37A 116.6 . . ?
C32A C37A K1 74.2(15) . . ?
C32A C37A C36A 121(2) . . ?
C32A C37A H37A 119.4 . . ?
C36A C37A K1 80.4(16) . . ?
C36A C37A H37A 119.4 . . ?
H31D C31B H31E 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C32B C31B H31D 109.5 . . ?
C32B C31B H31E 109.5 . . ?
C32B C31B H31F 109.5 . . ?
C31B C32B K1 112.4(14) . . ?
C33B C32B K1 78(3) . . ?
C33B C32B C31B 115(2) . . ?
C37B C32B K1 79.7(14) . . ?
C37B C32B C31B 121(2) . . ?
C37B C32B C33B 124(2) . . ?
K1 C33B H33B 111.6 . . ?
C32B C33B K1 76(2) . . ?
C32B C33B H33B 122.0 . . ?
C34B C33B K1 81(2) . . ?
C34B C33B C32B 116(3) . . ?
C34B C33B H33B 122.0 . . ?
K1 C34B H34B 117.8 . . ?
C33B C34B K1 74(2) . . ?
C33B C34B H34B 119.7 . . ?
C33B C34B C35B 121(3) . . ?
C35B C34B K1 79.4(12) . . ?
C35B C34B H34B 119.7 . . ?
K1 C35B H35B 118.2 . . ?
C34B C35B K1 76.2(12) . . ?
C34B C35B H35B 118.5 . . ?
C36B C35B K1 77.7(13) . . ?
C36B C35B C34B 123(2) . . ?
C36B C35B H35B 118.5 . . ?
K1 C36B H36B 117.6 . . ?
C35B C36B K1 78.1(13) . . ?
C35B C36B H36B 121.9 . . ?
C35B C36B C37B 116(2) . . ?
C37B C36B K1 73.5(15) . . ?
C37B C36B H36B 121.9 . . ?
K1 C37B H37B 113.4 . . ?
C32B C37B K1 75.4(13) . . ?
C32B C37B C36B 120(2) . . ?
C32B C37B H37B 119.8 . . ?
C36B C37B K1 81.7(16) . . ?
C36B C37B H37B 119.8 . . ?

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
La1 P1 C1 C2 71.5(6) . . . . ?
La1 P1 C1 C5 -111.9(8) . . . . ?
La1 P1 C4 C3 -71.5(6) . . . . ?
La1 P1 C4 C8 113.6(8) . . . . ?
La1 P2 C9 C10 69.7(6) . . . . ?
La1 P2 C9 C13 -114.9(9) . . . . ?
La1 P2 C12 C11 -67.9(7) . . . . ?
La1 P2 C12 C16 120.5(9) . . . . ?
La1 C1 C2 C3 67.2(8) . . . . ?
La1 C1 C2 C6 -119.5(9) . . . . ?
La1 C2 C3 C4 64.8(7) . . . . ?
La1 C2 C3 C7 -119.2(10) . . . . ?
La1 C3 C4 P1 69.6(4) . . . . ?
La1 C3 C4 C8 -115.5(9) . . . . ?
La1 C9 C10 C11 65.9(9) . . . . ?
La1 C9 C10 C14 -117.6(9) . . . . ?
La1 C10 C11 C12 69.6(8) . . . . ?
La1 C10 C11 C15 -118.6(11) . . . . ?
La1 C11 C12 P2 68.4(6) . . . . ?
La1 C11 C12 C16 -120.2(10) . . . . ?
La1 C17 C18 K1 2.8(13) . . . . ?
La1 C17 C18 C19 90.9(12) . . . . ?
La1 C17 C18 C23 -83.9(13) . . . . ?
La1 C24 C25 K1 18.1(9) . . . . ?
La1 C24 C25 C26 108.3(9) . . . . ?
La1 C24 C25 C30 -73.3(10) . . . . ?
K1 P2 C9 La1 68.4(4) . . . . ?
K1 P2 C9 C10 138.1(5) . . . . ?
K1 P2 C9 C13 -46.6(11) . . . . ?
K1 P2 C12 La1 -75.7(3) . . . . ?
K1 P2 C12 C11 -143.6(6) . . . . ?
K1 P2 C12 C16 44.7(10) . . . . ?
K1 C18 C19 C20 -64.7(10) . . . . ?
K1 C18 C23 C22 67.4(10) . . . . ?
K1 C19 C20 C21 -67.0(10) . . . . ?
K1 C20 C21 C22 -68.8(11) . . . . ?
K1 C21 C22 C23 -67.2(10) . . . . ?
K1 C22 C23 C18 -68.8(9) . . . . ?
K1 C25 C26 C27 -61.5(10) . . . . ?
K1 C25 C30 C29 63.5(10) . . . . ?
K1 C26 C27 C28 -67.8(11) . . . . ?
K1 C27 C28 C29 -73.8(12) . . . . ?
K1 C28 C29 C30 -71.7(11) . . . . ?
K1 C29 C30 C25 -69.2(10) . . . . ?
K1 C32A C33A C34A -73.1(16) . . . . ?
K1 C32A C37A C36A 68(3) . . . . ?
K1 C33A C34A C35A -70.7(17) . . . . ?
K1 C34A C35A C36A -65(2) . . . . ?
K1 C35A C36A C37A -68(2) . . . . ?
K1 C36A C37A C32A -65(3) . . . . ?
K1 C32B C33B C34B -73(4) . . . . ?
K1 C32B C37B C36B 71(2) . . . . ?
K1 C33B C34B C35B -67(3) . . . . ?
K1 C34B C35B C36B -65.1(18) . . . . ?
K1 C35B C36B C37B -65(2) . . . . ?
K1 C36B C37B C32B -68(2) . . . . ?
P1 C1 C2 La1 -69.6(4) . . . . ?
P1 C1 C2 C3 -2.4(11) . . . . ?
P1 C1 C2 C6 170.9(7) . . . . ?
P2 C9 C10 La1 -69.9(5) . . . . ?
P2 C9 C10 C11 -4.0(12) . . . . ?
P2 C9 C10 C14 172.5(8) . . . . ?
C1 P1 C4 La1 67.6(3) . . . . ?
C1 P1 C4 C3 -3.9(5) . . . . ?
C1 P1 C4 C8 -178.8(9) . . . . ?
C1 C2 C3 La1 -65.3(7) . . . . ?
C1 C2 C3 C4 -0.6(14) . . . . ?
C1 C2 C3 C7 175.5(7) . . . . ?
C2 C3 C4 La1 -66.3(8) . . . . ?
C2 C3 C4 P1 3.3(11) . . . . ?
C2 C3 C4 C8 178.2(9) . . . . ?
C4 P1 C1 La1 -68.0(3) . . . . ?
C4 P1 C1 C2 3.5(5) . . . . ?
C4 P1 C1 C5 -179.9(9) . . . . ?
C5 C1 C2 La1 113.9(9) . . . . ?
C5 C1 C2 C3 -178.9(9) . . . . ?
C5 C1 C2 C6 -5.7(14) . . . . ?
C6 C2 C3 La1 121.5(10) . . . . ?
C6 C2 C3 C4 -173.7(7) . . . . ?
C6 C2 C3 C7 2.3(19) . . . . ?
C7 C3 C4 La1 117.8(9) . . . . ?
C7 C3 C4 P1 -172.6(8) . . . . ?
C7 C3 C4 C8 2.3(14) . . . . ?
C9 P2 C12 La1 67.1(3) . . . . ?
C9 P2 C12 C11 -0.8(7) . . . . ?
C9 P2 C12 C16 -172.4(10) . . . . ?
C9 C10 C11 La1 -66.2(8) . . . . ?
C9 C10 C11 C12 3.4(15) . . . . ?
C9 C10 C11 C15 175.2(8) . . . . ?
C10 C11 C12 La1 -69.6(8) . . . . ?
C10 C11 C12 P2 -1.2(12) . . . . ?
C10 C11 C12 C16 170.2(10) . . . . ?
C12 P2 C9 La1 -67.1(4) . . . . ?
C12 P2 C9 C10 2.6(6) . . . . ?
C12 P2 C9 C13 178.0(11) . . . . ?
C13 C9 C10 La1 114.6(9) . . . . ?
C13 C9 C10 C11 -179.5(10) . . . . ?
C13 C9 C10 C14 -3.1(15) . . . . ?
C14 C10 C11 La1 117.4(10) . . . . ?
C14 C10 C11 C12 -173.0(8) . . . . ?
C14 C10 C11 C15 -1(2) . . . . ?
C15 C11 C12 La1 118.2(9) . . . . ?
C15 C11 C12 P2 -173.4(8) . . . . ?
C15 C11 C12 C16 -2.0(16) . . . . ?
C17 C18 C19 K1 -109.6(9) . . . . ?
C17 C18 C19 C20 -174.3(9) . . . . ?
C17 C18 C23 K1 108.6(9) . . . . ?
C17 C18 C23 C22 176.0(10) . . . . ?
C18 C19 C20 K1 65.9(9) . . . . ?
C18 C19 C20 C21 -1.1(17) . . . . ?
C19 C18 C23 K1 -66.5(8) . . . . ?
C19 C18 C23 C22 0.8(15) . . . . ?
C19 C20 C21 K1 68.5(10) . . . . ?
C19 C20 C21 C22 -0.4(18) . . . . ?
C20 C21 C22 K1 69.2(10) . . . . ?
C20 C21 C22 C23 2.0(18) . . . . ?
C21 C22 C23 K1 66.5(10) . . . . ?
C21 C22 C23 C18 -2.3(17) . . . . ?
C23 C18 C19 K1 65.6(8) . . . . ?
C23 C18 C19 C20 0.9(15) . . . . ?
C24 C25 C26 K1 -118.9(8) . . . . ?
C24 C25 C26 C27 179.6(10) . . . . ?
C24 C25 C30 K1 118.7(9) . . . . ?
C24 C25 C30 C29 -177.8(10) . . . . ?
C25 C26 C27 K1 66.6(10) . . . . ?
C25 C26 C27 C28 -1.2(18) . . . . ?
C26 C25 C30 K1 -62.8(8) . . . . ?
C26 C25 C30 C29 0.7(15) . . . . ?
C26 C27 C28 K1 73.4(11) . . . . ?
C26 C27 C28 C29 0(2) . . . . ?
C27 C28 C29 K1 73.8(12) . . . . ?
C27 C28 C29 C30 2(2) . . . . ?
C28 C29 C30 K1 66.9(12) . . . . ?
C28 C29 C30 C25 -2.3(19) . . . . ?
C30 C25 C26 K1 62.5(8) . . . . ?
C30 C25 C26 C27 1.0(15) . . . . ?
C31A C32A C33A K1 -105.3(12) . . . . ?
C31A C32A C33A C34A -178.5(15) . . . . ?
C31A C32A C37A K1 107.7(15) . . . . ?
C31A C32A C37A C36A 176(2) . . . . ?
C32A C33A C34A K1 71.2(15) . . . . ?
C32A C33A C34A C35A 1(3) . . . . ?
C33A C32A C37A K1 -70.7(16) . . . . ?
C33A C32A C37A C36A -3(4) . . . . ?
C33A C34A C35A K1 66.6(16) . . . . ?
C33A C34A C35A C36A 2(3) . . . . ?
C34A C35A C36A K1 63(2) . . . . ?
C34A C35A C36A C37A -4(4) . . . . ?
C35A C36A C37A K1 69(2) . . . . ?
C35A C36A C37A C32A 5(4) . . . . ?
C37A C32A C33A K1 73(2) . . . . ?
C37A C32A C33A C34A 0(3) . . . . ?
C31B C32B C33B K1 -109(2) . . . . ?
C31B C32B C33B C34B 178(3) . . . . ?
C31B C32B C37B K1 110.0(19) . . . . ?
C31B C32B C37B C36B -179(2) . . . . ?
C32B C33B C34B K1 70(4) . . . . ?
C32B C33B C34B C35B 3(6) . . . . ?
C33B C32B C37B K1 -68(3) . . . . ?
C33B C32B C37B C36B 3(5) . . . . ?
C33B C34B C35B K1 64(3) . . . . ?
C33B C34B C35B C36B -1(4) . . . . ?
C34B C35B C36B K1 64.4(17) . . . . ?
C34B C35B C36B C37B 0(3) . . . . ?
C35B C36B C37B K1 67(2) . . . . ?
C35B C36B C37B C32B 0(4) . . . . ?
C37B C32B C33B K1 69(3) . . . . ?
C37B C32B C33B C34B -4(6) . . . . ?


_olex2_exptl_crystal_mounting_method 
'From fomblin on a microscope slide, on to a micromount.'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.65901
2 0.34099

_twin_special_details            
;
Component 2 rotated by 47.3338° 
around [-0.82 -0.57 -0.03] (reciprocal) or [-0.26 -0.97 -0.02] (direct)
;
_vrf_PLAT109_ccapg4              
;
PROBLEM: Twinning Matrix is inverted Laue group operation          ? Check 
RESPONSE: Yes, it is. The sample is not expected to be enantiometrically pure.
Solution in Pnma does not give as satisfactory a refinement as in Pna21 as the
associated twin law is not a 50:50 ratio.
;
####################################################################### 
# 
# 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_ccapg26
_database_code_depnum_ccdc_archive 'CCDC 2193343'
loop_
_audit_author_name
_audit_author_address
'George Whitehead'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2022-07-28 deposited with the CCDC.	2022-10-28 downloaded from the CCDC.
;

_manchester_internal_validation_user GFSW

_refine_special_details          
'Disordered toluene was modelled as disordered over two positions. Disordered toluene phenyl moieties were refined ideally and methyl group refined to have similar 1,2- and 1,3- bond distances. Strong similar neighbour atomic displacement parameter and rigid bond restraints were applied to the disordered species on account of the close overlap of disordered species. Similar neighbour atomic displacement parameter and rigid bond restraints were applied to one TMP (P2 > C16).'

_audit_creation_date             2022-07-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
conrad.goodwin@manchester.ac.uk
george.whitehead@manchester.ac.uk
bscott@lanl.gov
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H38 K P2 U, C7 H8'
_chemical_formula_sum            'C37 H46 K P2 U'
_chemical_formula_weight         829.81
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   23.43610(10)
_cell_length_b                   9.99740(10)
_cell_length_c                   14.85090(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3479.57(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    32432
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      78.7670
_cell_measurement_theta_min      1.8800
_shelx_estimated_absorpt_T_max   0.242
_shelx_estimated_absorpt_T_min   0.115
_exptl_absorpt_coefficient_mu    15.234
_exptl_absorpt_correction_T_max  0.355
_exptl_absorpt_correction_T_min  0.128
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.54a (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1636
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -6 1 0.0530
10 -4 -4 0.0680
-4 6 0 0.0722
-10 4 4 0.0685
-8 -2 -8 0.0477
-8 2 -7 0.0853
13 3 -3 0.1275
-8 -5 -2 0.0621
-3 4 7 0.0707
12 1 6 0.0787
4 6 4 0.0879
-14 2 -4 0.0727
2 -4 -7 0.0578
-4 -5 -5 0.0418
-10 0 -7 0.0513
-10 5 -2 0.0712
-2 -5 6 0.0712
-1 0 -10 0.0959
-13 -1 -5 0.0577
-14 -1 3 0.0969
6 -1 9 0.0776

_exptl_crystal_preparation       'By MC.'
_exptl_crystal_recrystallization_method 'From toluene.'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            40897
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.056
_diffrn_reflns_theta_min         3.772
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00  17.00   0.50    0.50    --  -47.55  65.00-131.00  162
  2  ω   -119.00 -31.00   0.50    0.50    --  -47.55 -65.00  93.00  176
  3  ω     51.00  76.00   0.50    0.50    --   47.55  65.00-131.00   50
  4  ω     14.00  58.00   0.50    0.50    --   47.55 -65.00  93.00   88
  5  ω    -73.00 -48.00   0.50    1.00    --  -91.75  65.00-131.00   50
  6  ω   -143.00-117.00   0.50    1.00    --  -91.75 -65.00  93.00   52
  7  ω     95.00 177.00   0.50    1.00    --  113.25  65.00-131.00  164
  8  ω     43.00  77.00   0.50    1.00    --  113.25 -65.00  93.00   68
  9  ω   -120.00 -78.00   0.50    0.50    --  -47.55-125.00 -60.00   84
 10  ω   -119.00 -73.00   0.50    0.50    --  -47.55-125.00-120.00   92
 11  ω    -51.00 -26.00   0.50    1.00    --  -91.75  45.00   0.00   50
 12  ω    -51.00 -26.00   0.50    1.00    --  -91.75  45.00  90.00   50
 13  ω    -51.00 -25.00   0.50    1.00    --  -91.75  45.00  30.00   52
 14  ω     69.00 104.00   0.50    1.00    --  113.25 -77.00-150.00   70
 15  ω     76.00 102.00   0.50    1.00    --  113.25 -77.00 -90.00   52
 16  ω     45.00  71.00   0.50    1.00    --  113.25 -61.00   0.00   52
 17  ω     42.00  67.00   0.50    1.00    --  113.25 -77.00 -90.00   50
 18  ω     43.00  70.00   0.50    1.00    --  113.25 -61.00 -60.00   54
 19  ω    100.00 126.00   0.50    1.00    --  113.25  77.00   0.00   52
 20  ω     42.00  70.00   0.50    1.00    --  113.25 -61.00  60.00   56
 21  ω    132.00 158.00   0.50    1.00    --  113.25  45.00 150.00   52
 22  ω     55.00  99.00   0.50    1.00    --  113.25 -77.00-120.00   88
 23  ω     55.00 104.00   0.50    1.00    --  113.25 -94.00  60.00   98
 24  ω    116.00 176.00   0.50    1.00    --  113.25  45.00 120.00  120
 25  ω     47.00  73.00   0.50    1.00    --  113.25 -94.00 -30.00   52
 26  ω    103.00 148.00   0.50    1.00    --  113.25  30.00-150.00   90
 27  ω    102.00 137.00   0.50    1.00    --  113.25  15.00 -30.00   70
 28  ω    144.00 176.00   0.50    1.00    --  113.25  15.00 -30.00   64
 29  ω    122.00 176.00   0.50    1.00    --  113.25  30.00 -90.00  108
 30  ω    102.00 151.00   0.50    1.00    --  113.25  45.00   0.00   98
 31  ω    136.00 174.00   0.50    1.00    --  113.25  77.00 120.00   76
 32  ω    144.00 169.00   0.50    1.00    --  113.25  77.00   0.00   50
 33  ω     44.00 102.00   0.50    1.00    --  113.25 -77.00-180.00  116
 34  ω    101.00 127.00   0.50    1.00    --  113.25  30.00   0.00   52
 35  ω    131.00 156.00   0.50    1.00    --  113.25  30.00   0.00   50
 36  ω     44.00  70.00   0.50    1.00    --  113.25 -61.00 -90.00   52
 37  ω    119.00 145.00   0.50    1.00    --  113.25  15.00-150.00   52
 38  ω     98.00 155.00   0.50    1.00    --  113.25 125.00 -90.00  114
 39  ω     43.00  69.00   0.50    1.00    --  113.25 -61.00-180.00   52
 40  ω    132.00 157.00   0.50    1.00    --  113.25  15.00 -90.00   50
 41  ω     48.00  94.00   0.50    1.00    --  113.25 -77.00 120.00   92
 42  ω     43.00  80.00   0.50    1.00    --  113.25 -94.00-180.00   74
 43  ω    116.00 142.00   0.50    1.00    --  113.25  45.00 -90.00   52
 44  ω     58.00  84.00   0.50    1.00    --  113.25 -81.00  50.41   52
 45  ω     94.00 138.00   0.50    1.00    --  113.25 -81.00  50.41   88
 46  ω    106.00 135.00   0.50    1.00    --  113.25 125.00 -60.00   58
 47  ω     97.00 149.00   0.50    1.00    --  113.25 125.00  90.00  104
 48  ω     53.00  78.00   0.50    1.00    --  113.25 -77.00  90.00   50
 49  ω     46.00  72.00   0.50    1.00    --  113.25 -94.00 -90.00   52
 50  ω     45.00  71.00   0.50    1.00    --  113.25 -94.00 -60.00   52
 51  ω    138.00 163.00   0.50    1.00    --  113.25  30.00 -60.00   50
 52  ω    113.00 138.00   0.50    1.00    --  113.25  61.00 150.00   50
 53  ω     98.00 130.00   0.50    1.00    --  113.25 125.00 150.00   64
 54  ω    104.00 130.00   0.50    1.00    --  113.25  77.00 120.00   52
 55  ω    133.00 170.00   0.50    1.00    --  113.25  61.00 -30.00   74
 56  ω    115.00 141.00   0.50    1.00    --  113.25  61.00 -60.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.845
_reflns_Friedel_fraction_full    0.917
_reflns_Friedel_fraction_max     0.918
_reflns_number_gt                6320
_reflns_number_total             6346
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.976
_refine_diff_density_min         -1.556
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.471(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6346
_refine_ls_number_restraints     447
_refine_ls_R_factor_all          0.0222
_refine_ls_R_factor_gt           0.0222
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0399P)²+2.6776P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0594
_refine_ls_wR_factor_ref         0.0595

_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.52905
 0.47095
2. Restrained distances
 C31A-C32A
 1.54 with sigma of 0.02
 C31B-C32B
 1.54 with sigma of 0.02
 C17-C18
 1.43 with sigma of 0.02
 C24-C25
 1.54 with sigma of 0.02
 C33A-C31A \\sim C31A-C37A
 with sigma of 0.02
 C33B-C31B \\sim C31B-C37B
 with sigma of 0.02
 C23-C17 \\sim C17-C19
 with sigma of 0.02
 C30-C24 \\sim C24-C26
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C31A \\sim C32A \\sim C33A \\sim C34A \\sim C35A \\sim C36A \\sim C37A \\sim
C31B \\sim C32B \\sim C33B \\sim C34B \\sim C35B \\sim C36B \\sim C37B: within
2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
P2 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim
C16: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 C31A, C32A, C33A, C34A, C35A, C36A, C37A, C31B, C32B, C33B, C34B, C35B, C36B,
 C37B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 P2, C9, C10, C11, C12, C13, C14, C15, C16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C31B)=Sof(H31D)=Sof(H31E)=Sof(H31F)=Sof(C32B)=Sof(C33B)=Sof(H33B)=
 Sof(C34B)=Sof(H34B)=Sof(C35B)=Sof(H35B)=Sof(C36B)=Sof(H36B)=Sof(C37B)=
 Sof(H37B)=1-FVAR(1)
 Sof(C31A)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C32A)=Sof(C33A)=Sof(H33A)=
 Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(H35A)=Sof(C36A)=Sof(H36A)=Sof(C37A)=
 Sof(H37A)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C24(H24A,H24B)
6.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C30(H30), C29(H29),
 C28(H28), C27(H27), C26(H26), C33A(H33A), C34A(H34A), C35A(H35A), C36A(H36A),
 C37A(H37A), C33B(H33B), C34B(H34B), C35B(H35B), C36B(H36B), C37B(H37B)
6.c Fitted hexagon refined as free rotating group:
 C18(C19,C20,C21,C22,C23), C25(C30,C29,C28,C27,C26), C32A(C33A,C34A,C35A,C36A,
 C37A), C32B(C33B,C34B,C35B,C36B,C37B)
6.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C13(H13A,
 H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C),
 C31A(H31A,H31B,H31C), C31B(H31D,H31E,H31F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
U1 U 0.40063(2) 0.68435(2) 0.49258(4) 0.02235(7) Uani 1 1 d . . . . .
K1 K 0.22108(5) 0.53209(12) 0.50007(13) 0.0385(3) Uani 1 1 d . . . . .
P1 P 0.52184(4) 0.76140(11) 0.49179(18) 0.0305(2) Uani 1 1 d . . . . .
P2 P 0.35123(6) 0.41145(14) 0.47397(11) 0.0348(4) Uani 1 1 d . U . . .
C1 C 0.4837(3) 0.8413(9) 0.4034(6) 0.0265(15) Uani 1 1 d . . . . .
C2 C 0.4465(4) 0.9407(8) 0.4359(5) 0.0274(15) Uani 1 1 d . . . . .
C3 C 0.4476(4) 0.9499(7) 0.5309(5) 0.0273(16) Uani 1 1 d . . . . .
C4 C 0.4845(3) 0.8586(10) 0.5720(5) 0.0309(16) Uani 1 1 d . . . . .
C5 C 0.4934(4) 0.8130(8) 0.3062(8) 0.038(2) Uani 1 1 d . . . . .
H5A H 0.519047 0.736076 0.300116 0.056 Uiso 1 1 calc R U . . .
H5B H 0.510782 0.891396 0.277545 0.056 Uiso 1 1 calc R U . . .
H5C H 0.456922 0.793001 0.277051 0.056 Uiso 1 1 calc R U . . .
C6 C 0.4177(4) 1.0414(8) 0.3769(6) 0.0342(17) Uani 1 1 d . . . . .
H6A H 0.409641 1.001271 0.318090 0.051 Uiso 1 1 calc R U . . .
H6B H 0.442660 1.119145 0.369086 0.051 Uiso 1 1 calc R U . . .
H6C H 0.381813 1.069831 0.405001 0.051 Uiso 1 1 calc R U . . .
C7 C 0.4139(5) 1.0562(8) 0.5808(6) 0.037(2) Uani 1 1 d . . . . .
H7A H 0.373670 1.050773 0.563457 0.055 Uiso 1 1 calc R U . . .
H7B H 0.428903 1.144850 0.565412 0.055 Uiso 1 1 calc R U . . .
H7C H 0.417522 1.041699 0.645833 0.055 Uiso 1 1 calc R U . . .
C8 C 0.4940(4) 0.8458(10) 0.6721(7) 0.0404(19) Uani 1 1 d . . . . .
H8A H 0.457391 0.854813 0.703545 0.061 Uiso 1 1 calc R U . . .
H8B H 0.520037 0.916303 0.692365 0.061 Uiso 1 1 calc R U . . .
H8C H 0.510581 0.758106 0.685430 0.061 Uiso 1 1 calc R U . . .
C9 C 0.4066(3) 0.4371(8) 0.3975(7) 0.032(2) Uani 1 1 d . U . . .
C10 C 0.4603(4) 0.4453(8) 0.4395(6) 0.0336(18) Uani 1 1 d . U . . .
C11 C 0.4567(4) 0.4394(8) 0.5353(6) 0.0344(18) Uani 1 1 d . U . . .
C12 C 0.4004(3) 0.4196(10) 0.5649(7) 0.037(2) Uani 1 1 d . U . . .
C13 C 0.4001(4) 0.4403(10) 0.2955(6) 0.048(2) Uani 1 1 d . U . . .
H13A H 0.360031 0.425877 0.279554 0.072 Uiso 1 1 calc R U . . .
H13B H 0.423582 0.369569 0.268723 0.072 Uiso 1 1 calc R U . . .
H13C H 0.412624 0.527460 0.272671 0.072 Uiso 1 1 calc R U . . .
C14 C 0.5149(5) 0.4493(10) 0.3870(8) 0.046(2) Uani 1 1 d . U . . .
H14A H 0.510163 0.507552 0.334458 0.069 Uiso 1 1 calc R U . . .
H14B H 0.524668 0.358751 0.366925 0.069 Uiso 1 1 calc R U . . .
H14C H 0.545548 0.484125 0.425261 0.069 Uiso 1 1 calc R U . . .
C15 C 0.5083(5) 0.4349(9) 0.5975(7) 0.043(2) Uani 1 1 d . U . . .
H15A H 0.542812 0.456755 0.563202 0.064 Uiso 1 1 calc R U . . .
H15B H 0.512029 0.344949 0.623097 0.064 Uiso 1 1 calc R U . . .
H15C H 0.503327 0.499977 0.646166 0.064 Uiso 1 1 calc R U . . .
C16 C 0.3847(4) 0.3894(8) 0.6618(5) 0.0443(16) Uani 1 1 d . U . . .
H16A H 0.395223 0.465447 0.700011 0.066 Uiso 1 1 calc R U . . .
H16B H 0.405118 0.309335 0.682009 0.066 Uiso 1 1 calc R U . . .
H16C H 0.343460 0.373965 0.666144 0.066 Uiso 1 1 calc R U . . .
C17 C 0.3306(3) 0.7663(8) 0.3707(5) 0.0415(16) Uani 1 1 d D . . . .
H17A H 0.328400 0.864330 0.379562 0.050 Uiso 1 1 calc R U . . .
H17B H 0.351119 0.753132 0.313144 0.050 Uiso 1 1 calc R U . . .
C18 C 0.27038(16) 0.7242(5) 0.3514(3) 0.0392(16) Uani 1 1 d DG . . . .
C19 C 0.2258(2) 0.8007(4) 0.3855(4) 0.0406(18) Uani 1 1 d DG . . . .
H19 H 0.233752 0.880818 0.417577 0.049 Uiso 1 1 calc R U . . .
C20 C 0.16970(18) 0.7601(5) 0.3727(4) 0.0437(18) Uani 1 1 d G . . . .
H20 H 0.139252 0.812415 0.395973 0.052 Uiso 1 1 calc R U . . .
C21 C 0.15811(16) 0.6429(6) 0.3257(4) 0.0464(18) Uani 1 1 d G . . . .
H21 H 0.119742 0.615134 0.316971 0.056 Uiso 1 1 calc R U . . .
C22 C 0.2027(2) 0.5663(5) 0.2916(4) 0.046(2) Uani 1 1 d G . . . .
H22 H 0.194733 0.486253 0.259572 0.055 Uiso 1 1 calc R U . . .
C23 C 0.25879(18) 0.6070(5) 0.3045(3) 0.0384(16) Uani 1 1 d DG . . . .
H23 H 0.289234 0.554653 0.281176 0.046 Uiso 1 1 calc R U . . .
C24 C 0.3522(3) 0.7385(7) 0.6455(5) 0.0367(15) Uani 1 1 d D . . . .
H24A H 0.371629 0.685100 0.692507 0.044 Uiso 1 1 calc R U . . .
H24B H 0.359606 0.833807 0.659166 0.044 Uiso 1 1 calc R U . . .
C25 C 0.28863(15) 0.7151(5) 0.6553(3) 0.0338(15) Uani 1 1 d DG . . . .
C30 C 0.2507(2) 0.8027(5) 0.6140(3) 0.0446(19) Uani 1 1 d DG . . . .
H30 H 0.264726 0.876634 0.580537 0.054 Uiso 1 1 calc R U . . .
C29 C 0.1923(2) 0.7820(5) 0.6218(4) 0.0460(18) Uani 1 1 d G . . . .
H29 H 0.166336 0.841849 0.593585 0.055 Uiso 1 1 calc R U . . .
C28 C 0.17174(15) 0.6738(6) 0.6708(4) 0.056(3) Uani 1 1 d G . . . .
H28 H 0.131791 0.659642 0.676106 0.067 Uiso 1 1 calc R U . . .
C27 C 0.2097(2) 0.5862(5) 0.7121(4) 0.046(2) Uani 1 1 d G . . . .
H27 H 0.195635 0.512219 0.745581 0.056 Uiso 1 1 calc R U . . .
C26 C 0.26811(18) 0.6069(5) 0.7043(3) 0.0397(17) Uani 1 1 d DG . . . .
H26 H 0.294026 0.547003 0.732534 0.048 Uiso 1 1 calc R U . . .
C31A C 0.0665(5) 0.3696(10) 0.4500(8) 0.050(2) Uani 0.727(10) 1 d D U P A 1
H31A H 0.070143 0.393131 0.386156 0.076 Uiso 0.727(10) 1 calc R U P A 1
H31B H 0.058482 0.450468 0.485069 0.076 Uiso 0.727(10) 1 calc R U P A 1
H31C H 0.035185 0.305647 0.457573 0.076 Uiso 0.727(10) 1 calc R U P A 1
C32A C 0.1208(2) 0.3081(6) 0.4821(5) 0.0374(18) Uani 0.727(10) 1 d DG U P A 1
C33A C 0.1325(3) 0.3066(7) 0.5738(4) 0.040(2) Uani 0.727(10) 1 d DG U P A 1
H33A H 0.105710 0.342986 0.615183 0.049 Uiso 0.727(10) 1 calc R U P A 1
C34A C 0.1833(3) 0.2519(8) 0.6051(5) 0.051(2) Uani 0.727(10) 1 d G U P A 1
H34A H 0.191221 0.250916 0.667866 0.061 Uiso 0.727(10) 1 calc R U P A 1
C35A C 0.2224(3) 0.1987(7) 0.5447(6) 0.055(3) Uani 0.727(10) 1 d G U P A 1
H35A H 0.257154 0.161360 0.566051 0.066 Uiso 0.727(10) 1 calc R U P A 1
C36A C 0.2108(3) 0.2002(7) 0.4529(6) 0.051(2) Uani 0.727(10) 1 d G U P A 1
H36A H 0.237577 0.163874 0.411553 0.061 Uiso 0.727(10) 1 calc R U P A 1
C37A C 0.1600(3) 0.2549(7) 0.4216(4) 0.041(2) Uani 0.727(10) 1 d DG U P A 1
H37A H 0.152066 0.255943 0.358869 0.049 Uiso 0.727(10) 1 calc R U P A 1
C31B C 0.2385(13) 0.150(3) 0.544(2) 0.067(8) Uani 0.273(10) 1 d D U P A 2
H31D H 0.264017 0.149714 0.492018 0.100 Uiso 0.273(10) 1 calc R U P A 2
H31E H 0.227533 0.058455 0.559273 0.100 Uiso 0.273(10) 1 calc R U P A 2
H31F H 0.258108 0.190950 0.595722 0.100 Uiso 0.273(10) 1 calc R U P A 2
C32B C 0.1856(7) 0.2308(19) 0.5223(13) 0.048(4) Uani 0.273(10) 1 d DG U P A 2
C33B C 0.1727(8) 0.257(2) 0.4326(12) 0.050(5) Uani 0.273(10) 1 d DG U P A 2
H33B H 0.195509 0.219424 0.386122 0.060 Uiso 0.273(10) 1 calc R U P A 2
C34B C 0.1265(9) 0.338(2) 0.4110(12) 0.052(5) Uani 0.273(10) 1 d G U P A 2
H34B H 0.117741 0.355910 0.349745 0.062 Uiso 0.273(10) 1 calc R U P A 2
C35B C 0.0932(7) 0.3929(18) 0.4791(15) 0.048(4) Uani 0.273(10) 1 d G U P A 2
H35B H 0.061649 0.448337 0.464288 0.058 Uiso 0.273(10) 1 calc R U P A 2
C36B C 0.1061(8) 0.367(2) 0.5687(14) 0.047(5) Uani 0.273(10) 1 d G U P A 2
H36B H 0.083325 0.404278 0.615208 0.057 Uiso 0.273(10) 1 calc R U P A 2
C37B C 0.1523(9) 0.286(2) 0.5903(11) 0.050(5) Uani 0.273(10) 1 d DG U P A 2
H37B H 0.161093 0.267791 0.651587 0.061 Uiso 0.273(10) 1 calc R U P A 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
U1 P1 2.9432(11) . ?
U1 P2 2.9766(14) . ?
U1 C1 2.829(8) . ?
U1 C2 2.904(8) . ?
U1 C3 2.930(7) . ?
U1 C4 2.880(8) . ?
U1 C9 2.850(9) . ?
U1 C10 2.878(8) . ?
U1 C11 2.851(9) . ?
U1 C12 2.857(10) . ?
U1 C17 2.577(7) . ?
U1 C24 2.597(7) . ?
K1 P2 3.303(2) . ?
K1 C18 3.146(6) . ?
K1 C19 3.181(6) . ?
K1 C20 3.198(5) . ?
K1 C21 3.179(6) . ?
K1 C22 3.144(6) . ?
K1 C23 3.127(6) . ?
K1 C25 3.342(5) . ?
K1 C30 3.266(6) . ?
K1 C29 3.157(6) . ?
K1 C28 3.126(6) . ?
K1 C27 3.206(6) . ?
K1 C26 3.313(5) . ?
K1 C32A 3.256(6) . ?
K1 C33A 3.255(7) . ?
K1 C34A 3.326(8) . ?
K1 C35A 3.398(7) . ?
K1 C36A 3.399(7) . ?
K1 C37A 3.329(7) . ?
K1 C32B 3.14(2) . ?
K1 C33B 3.14(2) . ?
K1 C34B 3.23(2) . ?
K1 C35B 3.318(18) . ?
K1 C36B 3.32(2) . ?
K1 C37B 3.23(2) . ?
P1 C1 1.778(9) . ?
P1 C4 1.769(9) . ?
P2 C9 1.743(9) . ?
P2 C12 1.778(10) . ?
C1 C2 1.407(12) . ?
C1 C5 1.488(14) . ?
C2 C3 1.413(9) . ?
C2 C6 1.496(11) . ?
C3 C4 1.397(12) . ?
C3 C7 1.518(12) . ?
C4 C8 1.508(13) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.407(13) . ?
C9 C13 1.522(13) . ?
C10 C11 1.425(8) . ?
C10 C14 1.499(14) . ?
C11 C12 1.405(13) . ?
C11 C15 1.522(13) . ?
C12 C16 1.517(12) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.500(7) . ?
C18 C19 1.3900 . ?
C18 C23 1.3900 . ?
C19 H19 0.9500 . ?
C19 C20 1.3900 . ?
C20 H20 0.9500 . ?
C20 C21 1.3900 . ?
C21 H21 0.9500 . ?
C21 C22 1.3900 . ?
C22 H22 0.9500 . ?
C22 C23 1.3900 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.514(7) . ?
C25 C30 1.3900 . ?
C25 C26 1.3900 . ?
C30 H30 0.9500 . ?
C30 C29 1.3900 . ?
C29 H29 0.9500 . ?
C29 C28 1.3900 . ?
C28 H28 0.9500 . ?
C28 C27 1.3900 . ?
C27 H27 0.9500 . ?
C27 C26 1.3900 . ?
C26 H26 0.9500 . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C31A C32A 1.493(11) . ?
C32A C33A 1.3900 . ?
C32A C37A 1.3900 . ?
C33A H33A 0.9500 . ?
C33A C34A 1.3900 . ?
C34A H34A 0.9500 . ?
C34A C35A 1.3900 . ?
C35A H35A 0.9500 . ?
C35A C36A 1.3900 . ?
C36A H36A 0.9500 . ?
C36A C37A 1.3900 . ?
C37A H37A 0.9500 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C31B C32B 1.51(2) . ?
C32B C33B 1.3900 . ?
C32B C37B 1.3900 . ?
C33B H33B 0.9500 . ?
C33B C34B 1.3900 . ?
C34B H34B 0.9500 . ?
C34B C35B 1.3900 . ?
C35B H35B 0.9500 . ?
C35B C36B 1.3900 . ?
C36B H36B 0.9500 . ?
C36B C37B 1.3900 . ?
C37B H37B 0.9500 . ?

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
P1 U1 P2 127.95(4) . . ?
C1 U1 P1 35.82(17) . . ?
C1 U1 P2 137.10(17) . . ?
C1 U1 C2 28.4(2) . . ?
C1 U1 C3 47.9(2) . . ?
C1 U1 C4 52.17(17) . . ?
C1 U1 C9 102.4(3) . . ?
C1 U1 C10 89.9(3) . . ?
C1 U1 C11 105.3(3) . . ?
C1 U1 C12 133.7(2) . . ?
C2 U1 P1 53.88(17) . . ?
C2 U1 P2 157.83(16) . . ?
C2 U1 C3 28.03(17) . . ?
C3 U1 P1 53.19(17) . . ?
C3 U1 P2 174.12(15) . . ?
C4 U1 P1 35.36(17) . . ?
C4 U1 P2 149.11(19) . . ?
C4 U1 C2 48.1(2) . . ?
C4 U1 C3 27.8(3) . . ?
C9 U1 P1 100.23(16) . . ?
C9 U1 P2 34.73(19) . . ?
C9 U1 C2 127.1(3) . . ?
C9 U1 C3 149.7(2) . . ?
C9 U1 C4 134.0(2) . . ?
C9 U1 C10 28.4(2) . . ?
C9 U1 C11 48.9(3) . . ?
C9 U1 C12 51.9(3) . . ?
C10 U1 P1 75.4(2) . . ?
C10 U1 P2 53.3(2) . . ?
C10 U1 C2 118.3(3) . . ?
C10 U1 C3 128.5(3) . . ?
C10 U1 C4 106.4(3) . . ?
C11 U1 P1 77.33(19) . . ?
C11 U1 P2 54.03(19) . . ?
C11 U1 C2 130.7(2) . . ?
C11 U1 C3 124.2(3) . . ?
C11 U1 C4 96.5(3) . . ?
C11 U1 C10 28.80(16) . . ?
C11 U1 C12 28.5(3) . . ?
C12 U1 P1 104.22(16) . . ?
C12 U1 P2 35.41(19) . . ?
C12 U1 C2 158.0(2) . . ?
C12 U1 C3 140.1(3) . . ?
C12 U1 C4 114.1(3) . . ?
C12 U1 C10 48.3(3) . . ?
C17 U1 P1 121.92(17) . . ?
C17 U1 P2 88.77(17) . . ?
C17 U1 C1 86.2(2) . . ?
C17 U1 C2 75.6(2) . . ?
C17 U1 C3 95.0(2) . . ?
C17 U1 C4 122.0(2) . . ?
C17 U1 C9 87.7(3) . . ?
C17 U1 C10 112.4(3) . . ?
C17 U1 C11 136.3(3) . . ?
C17 U1 C12 123.9(2) . . ?
C17 U1 C24 105.6(3) . . ?
C24 U1 P1 111.79(16) . . ?
C24 U1 P2 95.85(14) . . ?
C24 U1 C1 126.5(2) . . ?
C24 U1 C2 103.4(2) . . ?
C24 U1 C3 78.8(2) . . ?
C24 U1 C4 79.3(2) . . ?
C24 U1 C9 129.5(2) . . ?
C24 U1 C10 128.7(3) . . ?
C24 U1 C11 100.7(3) . . ?
C24 U1 C12 82.2(3) . . ?
P2 K1 C25 80.99(8) . . ?
P2 K1 C26 83.26(8) . . ?
P2 K1 C34A 89.63(15) . . ?
P2 K1 C35A 69.88(12) . . ?
P2 K1 C36A 71.63(11) . . ?
P2 K1 C37A 92.98(13) . . ?
P2 K1 C35B 132.1(3) . . ?
P2 K1 C36B 127.1(3) . . ?
C18 K1 P2 78.54(9) . . ?
C18 K1 C19 25.4 . . ?
C18 K1 C20 44.60(6) . . ?
C18 K1 C21 52.14(6) . . ?
C18 K1 C25 88.62(10) . . ?
C18 K1 C30 77.29(11) . . ?
C18 K1 C29 89.85(13) . . ?
C18 K1 C27 128.09(11) . . ?
C18 K1 C26 112.50(10) . . ?
C18 K1 C32A 128.84(15) . . ?
C18 K1 C33A 153.29(15) . . ?
C18 K1 C34A 160.22(18) . . ?
C18 K1 C35A 137.05(19) . . ?
C18 K1 C36A 118.49(17) . . ?
C18 K1 C37A 114.85(15) . . ?
C18 K1 C34B 109.4(3) . . ?
C18 K1 C35B 121.4(4) . . ?
C18 K1 C36B 144.8(4) . . ?
C18 K1 C37B 159.8(3) . . ?
C19 K1 P2 102.31(10) . . ?
C19 K1 C20 25.2 . . ?
C19 K1 C25 83.70(11) . . ?
C19 K1 C30 64.56(10) . . ?
C19 K1 C27 112.69(11) . . ?
C19 K1 C26 106.71(11) . . ?
C19 K1 C32A 124.19(14) . . ?
C19 K1 C33A 141.91(16) . . ?
C19 K1 C34A 166.19(16) . . ?
C19 K1 C35A 158.7(2) . . ?
C19 K1 C36A 135.74(18) . . ?
C19 K1 C37A 122.04(16) . . ?
C19 K1 C34B 108.2(3) . . ?
C19 K1 C35B 109.6(3) . . ?
C19 K1 C36B 127.8(4) . . ?
C19 K1 C37B 151.9(4) . . ?
C20 K1 P2 122.59(10) . . ?
C20 K1 C25 101.32(12) . . ?
C20 K1 C30 78.24(11) . . ?
C20 K1 C27 115.43(11) . . ?
C20 K1 C26 120.41(11) . . ?
C20 K1 C32A 99.79(14) . . ?
C20 K1 C33A 116.91(16) . . ?
C20 K1 C34A 141.03(15) . . ?
C20 K1 C35A 144.88(17) . . ?
C20 K1 C36A 123.17(19) . . ?
C20 K1 C37A 102.96(16) . . ?
C20 K1 C34B 85.8(3) . . ?
C20 K1 C35B 84.4(3) . . ?
C20 K1 C36B 103.3(4) . . ?
C20 K1 C37B 126.9(4) . . ?
C21 K1 P2 117.41(11) . . ?
C21 K1 C19 44.48(6) . . ?
C21 K1 C20 25.2 . . ?
C21 K1 C25 126.22(12) . . ?
C21 K1 C30 103.42(12) . . ?
C21 K1 C27 134.61(12) . . ?
C21 K1 C26 145.23(12) . . ?
C21 K1 C32A 80.67(14) . . ?
C21 K1 C33A 102.67(16) . . ?
C21 K1 C34A 123.49(14) . . ?
C21 K1 C35A 120.32(17) . . ?
C21 K1 C36A 98.01(19) . . ?
C21 K1 C37A 78.78(16) . . ?
C21 K1 C34B 63.7(3) . . ?
C21 K1 C35B 69.5(4) . . ?
C21 K1 C36B 92.7(4) . . ?
C21 K1 C37B 111.8(3) . . ?
C22 K1 P2 92.93(11) . . ?
C22 K1 C18 45.01(6) . . ?
C22 K1 C19 52.14(6) . . ?
C22 K1 C20 44.61(6) . . ?
C22 K1 C21 25.4 . . ?
C22 K1 C25 133.20(11) . . ?
C22 K1 C30 116.70(11) . . ?
C22 K1 C29 116.62(12) . . ?
C22 K1 C27 159.57(11) . . ?
C22 K1 C26 157.31(11) . . ?
C22 K1 C32A 83.97(15) . . ?
C22 K1 C33A 108.62(15) . . ?
C22 K1 C34A 121.13(15) . . ?
C22 K1 C35A 107.46(19) . . ?
C22 K1 C36A 83.90(18) . . ?
C22 K1 C37A 71.76(15) . . ?
C22 K1 C34B 64.4(3) . . ?
C22 K1 C35B 80.2(4) . . ?
C22 K1 C36B 104.2(4) . . ?
C22 K1 C37B 115.0(3) . . ?
C23 K1 P2 73.58(9) . . ?
C23 K1 C18 25.6 . . ?
C23 K1 C19 44.86(6) . . ?
C23 K1 C20 52.13(6) . . ?
C23 K1 C21 44.88(6) . . ?
C23 K1 C22 25.6 . . ?
C23 K1 C25 112.08(11) . . ?
C23 K1 C30 102.89(11) . . ?
C23 K1 C29 113.76(13) . . ?
C23 K1 C27 153.57(11) . . ?
C23 K1 C26 134.62(10) . . ?
C23 K1 C32A 106.99(16) . . ?
C23 K1 C33A 131.21(16) . . ?
C23 K1 C34A 135.45(17) . . ?
C23 K1 C35A 114.40(19) . . ?
C23 K1 C36A 93.57(17) . . ?
C23 K1 C37A 89.75(15) . . ?
C23 K1 C32B 113.7(4) . . ?
C23 K1 C33B 90.9(3) . . ?
C23 K1 C34B 87.6(3) . . ?
C23 K1 C35B 105.6(4) . . ?
C23 K1 C36B 129.3(4) . . ?
C23 K1 C37B 135.1(3) . . ?
C25 K1 C35A 113.46(17) . . ?
C25 K1 C36A 135.24(18) . . ?
C30 K1 P2 99.61(10) . . ?
C30 K1 C25 24.3 . . ?
C30 K1 C26 42.93(5) . . ?
C30 K1 C34A 120.73(16) . . ?
C30 K1 C35A 135.19(18) . . ?
C30 K1 C36A 158.48(18) . . ?
C30 K1 C37A 164.21(15) . . ?
C30 K1 C35B 126.0(3) . . ?
C30 K1 C36B 115.2(3) . . ?
C29 K1 P2 123.63(10) . . ?
C29 K1 C19 69.24(11) . . ?
C29 K1 C20 72.19(11) . . ?
C29 K1 C21 95.23(12) . . ?
C29 K1 C25 43.37(6) . . ?
C29 K1 C30 24.9 . . ?
C29 K1 C27 44.46(7) . . ?
C29 K1 C26 50.83(6) . . ?
C29 K1 C32A 115.91(15) . . ?
C29 K1 C33A 102.64(15) . . ?
C29 K1 C34A 109.93(18) . . ?
C29 K1 C35A 131.8(2) . . ?
C29 K1 C36A 151.08(17) . . ?
C29 K1 C37A 140.10(16) . . ?
C29 K1 C34B 124.3(4) . . ?
C29 K1 C35B 101.1(3) . . ?
C29 K1 C36B 92.6(3) . . ?
C29 K1 C37B 105.0(4) . . ?
C28 K1 P2 127.03(10) . . ?
C28 K1 C18 115.37(13) . . ?
C28 K1 C19 93.69(12) . . ?
C28 K1 C20 91.01(12) . . ?
C28 K1 C21 109.33(12) . . ?
C28 K1 C22 134.30(12) . . ?
C28 K1 C23 138.55(13) . . ?
C28 K1 C25 50.78(6) . . ?
C28 K1 C30 44.19(6) . . ?
C28 K1 C29 25.6 . . ?
C28 K1 C27 25.3 . . ?
C28 K1 C26 43.79(6) . . ?
C28 K1 C32A 96.39(15) . . ?
C28 K1 C33A 78.74(14) . . ?
C28 K1 C34A 84.40(18) . . ?
C28 K1 C35A 106.8(2) . . ?
C28 K1 C36A 125.68(17) . . ?
C28 K1 C37A 120.14(15) . . ?
C28 K1 C32B 104.6(4) . . ?
C28 K1 C33B 121.5(3) . . ?
C28 K1 C34B 110.5(4) . . ?
C28 K1 C35B 86.1(4) . . ?
C28 K1 C36B 71.1(3) . . ?
C28 K1 C37B 79.9(4) . . ?
C27 K1 P2 104.71(11) . . ?
C27 K1 C25 43.08(5) . . ?
C27 K1 C30 50.87(6) . . ?
C27 K1 C26 24.6 . . ?
C27 K1 C32A 97.84(15) . . ?
C27 K1 C33A 74.51(14) . . ?
C27 K1 C34A 70.07(16) . . ?
C27 K1 C35A 88.56(19) . . ?
C27 K1 C36A 111.17(17) . . ?
C27 K1 C37A 116.64(14) . . ?
C27 K1 C34B 116.5(3) . . ?
C27 K1 C35B 95.0(4) . . ?
C27 K1 C36B 73.4(3) . . ?
C27 K1 C37B 71.3(3) . . ?
C26 K1 C25 24.1 . . ?
C26 K1 C34A 81.32(15) . . ?
C26 K1 C35A 92.28(17) . . ?
C26 K1 C36A 115.63(18) . . ?
C26 K1 C37A 130.64(15) . . ?
C26 K1 C35B 118.8(4) . . ?
C26 K1 C36B 95.8(4) . . ?
C32A K1 P2 113.92(10) . . ?
C32A K1 C25 140.79(15) . . ?
C32A K1 C30 139.95(15) . . ?
C32A K1 C26 118.05(16) . . ?
C32A K1 C34A 42.89(6) . . ?
C32A K1 C35A 49.33(6) . . ?
C32A K1 C36A 42.35(7) . . ?
C32A K1 C37A 24.3 . . ?
C33A K1 P2 112.07(13) . . ?
C33A K1 C25 116.69(15) . . ?
C33A K1 C30 122.33(14) . . ?
C33A K1 C26 93.46(15) . . ?
C33A K1 C32A 24.7 . . ?
C33A K1 C34A 24.36(5) . . ?
C33A K1 C35A 42.36(7) . . ?
C33A K1 C36A 49.33(6) . . ?
C33A K1 C37A 42.88(6) . . ?
C34A K1 C25 105.28(15) . . ?
C34A K1 C35A 23.8 . . ?
C34A K1 C36A 41.93(6) . . ?
C34A K1 C37A 49.38(6) . . ?
C35A K1 C36A 23.6 . . ?
C37A K1 C25 154.26(16) . . ?
C37A K1 C35A 41.92(6) . . ?
C37A K1 C36A 23.8 . . ?
C32B K1 P2 84.6(3) . . ?
C32B K1 C18 139.1(4) . . ?
C32B K1 C19 151.0(3) . . ?
C32B K1 C20 130.2(3) . . ?
C32B K1 C21 107.3(3) . . ?
C32B K1 C22 99.9(4) . . ?
C32B K1 C25 125.3(3) . . ?
C32B K1 C30 142.7(4) . . ?
C32B K1 C29 129.9(4) . . ?
C32B K1 C27 92.1(4) . . ?
C32B K1 C26 102.0(3) . . ?
C32B K1 C34B 44.4(2) . . ?
C32B K1 C35B 50.88(18) . . ?
C32B K1 C36B 43.6(2) . . ?
C32B K1 C37B 25.13(16) . . ?
C33B K1 P2 88.6(3) . . ?
C33B K1 C18 116.3(3) . . ?
C33B K1 C19 125.6(4) . . ?
C33B K1 C20 107.5(4) . . ?
C33B K1 C21 83.0(4) . . ?
C33B K1 C22 74.4(3) . . ?
C33B K1 C25 150.6(4) . . ?
C33B K1 C30 165.5(3) . . ?
C33B K1 C29 143.0(3) . . ?
C33B K1 C27 115.5(3) . . ?
C33B K1 C26 127.6(4) . . ?
C33B K1 C32B 25.57(15) . . ?
C33B K1 C34B 25.17(18) . . ?
C33B K1 C35B 43.7(2) . . ?
C33B K1 C36B 50.88(18) . . ?
C33B K1 C37B 44.4(2) . . ?
C34B K1 P2 111.5(4) . . ?
C34B K1 C25 159.5(4) . . ?
C34B K1 C30 148.9(4) . . ?
C34B K1 C26 137.6(3) . . ?
C34B K1 C35B 24.47(14) . . ?
C34B K1 C36B 43.10(18) . . ?
C34B K1 C37B 50.95(18) . . ?
C35B K1 C25 136.2(4) . . ?
C35B K1 C36B 24.17(12) . . ?
C36B K1 C25 116.4(3) . . ?
C37B K1 P2 103.3(4) . . ?
C37B K1 C25 111.5(3) . . ?
C37B K1 C30 121.5(3) . . ?
C37B K1 C26 87.6(3) . . ?
C37B K1 C35B 43.09(18) . . ?
C37B K1 C36B 24.43(15) . . ?
C1 P1 U1 68.6(3) . . ?
C4 P1 U1 70.4(3) . . ?
C4 P1 C1 90.1(3) . . ?
U1 P2 K1 90.78(4) . . ?
C9 P2 U1 68.6(3) . . ?
C9 P2 K1 135.2(3) . . ?
C9 P2 C12 90.3(3) . . ?
C12 P2 U1 68.6(3) . . ?
C12 P2 K1 119.6(3) . . ?
P1 C1 U1 75.6(3) . . ?
C2 C1 U1 78.7(5) . . ?
C2 C1 P1 112.0(6) . . ?
C2 C1 C5 124.2(8) . . ?
C5 C1 U1 117.0(5) . . ?
C5 C1 P1 123.6(7) . . ?
C1 C2 U1 72.9(5) . . ?
C1 C2 C3 112.2(8) . . ?
C1 C2 C6 123.6(7) . . ?
C3 C2 U1 77.0(5) . . ?
C3 C2 C6 123.3(9) . . ?
C6 C2 U1 126.6(6) . . ?
C2 C3 U1 75.0(6) . . ?
C2 C3 C7 121.6(8) . . ?
C4 C3 U1 74.1(4) . . ?
C4 C3 C2 113.9(8) . . ?
C4 C3 C7 124.4(7) . . ?
C7 C3 U1 122.3(6) . . ?
P1 C4 U1 74.3(3) . . ?
C3 C4 U1 78.1(5) . . ?
C3 C4 P1 111.7(6) . . ?
C3 C4 C8 125.3(8) . . ?
C8 C4 U1 116.9(6) . . ?
C8 C4 P1 123.0(7) . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
P2 C9 U1 76.6(3) . . ?
C10 C9 U1 76.9(5) . . ?
C10 C9 P2 112.7(7) . . ?
C10 C9 C13 121.9(8) . . ?
C13 C9 U1 118.0(6) . . ?
C13 C9 P2 125.2(6) . . ?
C9 C10 U1 74.7(5) . . ?
C9 C10 C11 112.8(11) . . ?
C9 C10 C14 122.3(9) . . ?
C11 C10 U1 74.5(6) . . ?
C11 C10 C14 124.8(11) . . ?
C14 C10 U1 122.3(6) . . ?
C10 C11 U1 76.7(6) . . ?
C10 C11 C15 124.1(11) . . ?
C12 C11 U1 76.0(6) . . ?
C12 C11 C10 111.9(10) . . ?
C12 C11 C15 123.5(9) . . ?
C15 C11 U1 121.8(6) . . ?
P2 C12 U1 76.0(3) . . ?
C11 C12 U1 75.5(5) . . ?
C11 C12 P2 112.2(7) . . ?
C11 C12 C16 123.7(8) . . ?
C16 C12 U1 122.8(6) . . ?
C16 C12 P2 123.6(6) . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
U1 C17 H17A 104.8 . . ?
U1 C17 H17B 104.8 . . ?
H17A C17 H17B 105.8 . . ?
C18 C17 U1 130.1(4) . . ?
C18 C17 H17A 104.8 . . ?
C18 C17 H17B 104.8 . . ?
C17 C18 K1 112.5(4) . . ?
C19 C18 K1 78.73(18) . . ?
C19 C18 C17 118.8(5) . . ?
C19 C18 C23 120.0 . . ?
C23 C18 K1 76.44(19) . . ?
C23 C18 C17 121.1(5) . . ?
K1 C19 H19 116.8 . . ?
C18 C19 K1 75.89(18) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 K1 78.08(18) . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
K1 C20 H20 117.4 . . ?
C19 C20 K1 76.75(18) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 K1 76.67(19) . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
K1 C21 H21 116.7 . . ?
C20 C21 K1 78.15(19) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 K1 75.89(18) . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.0 . . ?
K1 C22 H22 115.4 . . ?
C21 C22 K1 78.72(18) . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C23 C22 K1 76.52(18) . . ?
C23 C22 H22 120.0 . . ?
K1 C23 H23 114.8 . . ?
C18 C23 K1 77.95(19) . . ?
C18 C23 H23 120.0 . . ?
C22 C23 K1 77.87(18) . . ?
C22 C23 C18 120.0 . . ?
C22 C23 H23 120.0 . . ?
U1 C24 H24A 107.6 . . ?
U1 C24 H24B 107.6 . . ?
H24A C24 H24B 107.0 . . ?
C25 C24 U1 118.8(5) . . ?
C25 C24 H24A 107.6 . . ?
C25 C24 H24B 107.6 . . ?
C24 C25 K1 119.0(4) . . ?
C30 C25 K1 74.79(17) . . ?
C30 C25 C24 119.3(4) . . ?
C30 C25 C26 120.0 . . ?
C26 C25 K1 76.77(18) . . ?
C26 C25 C24 120.7(4) . . ?
K1 C30 H30 116.5 . . ?
C25 C30 K1 80.95(17) . . ?
C25 C30 H30 120.0 . . ?
C25 C30 C29 120.0 . . ?
C29 C30 K1 73.16(19) . . ?
C29 C30 H30 120.0 . . ?
K1 C29 H29 112.5 . . ?
C30 C29 K1 81.92(19) . . ?
C30 C29 H29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C28 C29 K1 76.0(2) . . ?
C28 C29 H29 120.0 . . ?
K1 C28 H28 111.4 . . ?
C29 C28 K1 78.46(19) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 K1 80.55(18) . . ?
C27 C28 C29 120.0 . . ?
C27 C28 H28 120.0 . . ?
K1 C27 H27 114.3 . . ?
C28 C27 K1 74.13(18) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 K1 82.04(19) . . ?
C26 C27 C28 120.0 . . ?
C26 C27 H27 120.0 . . ?
K1 C26 H26 118.3 . . ?
C25 C26 K1 79.12(19) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 K1 73.41(19) . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26 120.0 . . ?
H31A C31A H31B 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C32A C31A H31A 109.5 . . ?
C32A C31A H31B 109.5 . . ?
C32A C31A H31C 109.5 . . ?
C31A C32A K1 111.0(5) . . ?
C33A C32A K1 77.6(3) . . ?
C33A C32A C31A 119.0(6) . . ?
C33A C32A C37A 120.0 . . ?
C37A C32A K1 80.8(2) . . ?
C37A C32A C31A 121.0(6) . . ?
K1 C33A H33A 112.0 . . ?
C32A C33A K1 77.7(3) . . ?
C32A C33A H33A 120.0 . . ?
C34A C33A K1 80.7(2) . . ?
C34A C33A C32A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
K1 C34A H34A 114.6 . . ?
C33A C34A K1 74.9(2) . . ?
C33A C34A H34A 120.0 . . ?
C35A C34A K1 81.0(2) . . ?
C35A C34A C33A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
K1 C35A H35A 117.3 . . ?
C34A C35A K1 75.2(2) . . ?
C34A C35A H35A 120.0 . . ?
C36A C35A K1 78.3(3) . . ?
C36A C35A C34A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
K1 C36A H36A 117.4 . . ?
C35A C36A K1 78.1(3) . . ?
C35A C36A H36A 120.0 . . ?
C35A C36A C37A 120.0 . . ?
C37A C36A K1 75.3(2) . . ?
C37A C36A H36A 120.0 . . ?
K1 C37A H37A 114.7 . . ?
C32A C37A K1 74.9(2) . . ?
C32A C37A H37A 120.0 . . ?
C36A C37A K1 80.9(2) . . ?
C36A C37A C32A 120.0 . . ?
C36A C37A H37A 120.0 . . ?
H31D C31B H31E 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C32B C31B H31D 109.5 . . ?
C32B C31B H31E 109.5 . . ?
C32B C31B H31F 109.5 . . ?
C31B C32B K1 108.4(17) . . ?
C33B C32B K1 77.1(9) . . ?
C33B C32B C31B 119.0(10) . . ?
C33B C32B C37B 120.0 . . ?
C37B C32B K1 81.2(8) . . ?
C37B C32B C31B 120.9(10) . . ?
K1 C33B H33B 112.0 . . ?
C32B C33B K1 77.3(9) . . ?
C32B C33B H33B 120.0 . . ?
C32B C33B C34B 120.0 . . ?
C34B C33B K1 81.0(7) . . ?
C34B C33B H33B 120.0 . . ?
K1 C34B H34B 115.4 . . ?
C33B C34B K1 73.8(6) . . ?
C33B C34B H34B 120.0 . . ?
C33B C34B C35B 120.0 . . ?
C35B C34B K1 81.4(7) . . ?
C35B C34B H34B 120.0 . . ?
K1 C35B H35B 118.7 . . ?
C34B C35B K1 74.1(8) . . ?
C34B C35B H35B 120.0 . . ?
C36B C35B K1 78.0(8) . . ?
C36B C35B C34B 120.0 . . ?
C36B C35B H35B 120.0 . . ?
K1 C36B H36B 118.8 . . ?
C35B C36B K1 77.8(8) . . ?
C35B C36B H36B 120.0 . . ?
C35B C36B C37B 120.0 . . ?
C37B C36B K1 74.3(7) . . ?
C37B C36B H36B 120.0 . . ?
K1 C37B H37B 115.6 . . ?
C32B C37B K1 73.7(7) . . ?
C32B C37B H37B 120.0 . . ?
C36B C37B K1 81.3(6) . . ?
C36B C37B C32B 120.0 . . ?
C36B C37B H37B 120.0 . . ?

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
U1 P1 C1 C2 71.3(6) . . . . ?
U1 P1 C1 C5 -113.1(7) . . . . ?
U1 P1 C4 C3 -69.9(6) . . . . ?
U1 P1 C4 C8 112.2(8) . . . . ?
U1 P2 C9 C10 69.4(6) . . . . ?
U1 P2 C9 C13 -115.0(8) . . . . ?
U1 P2 C12 C11 -67.7(7) . . . . ?
U1 P2 C12 C16 120.3(8) . . . . ?
U1 C1 C2 C3 67.7(8) . . . . ?
U1 C1 C2 C6 -123.0(8) . . . . ?
U1 C2 C3 C4 64.6(7) . . . . ?
U1 C2 C3 C7 -119.0(9) . . . . ?
U1 C3 C4 P1 67.5(4) . . . . ?
U1 C3 C4 C8 -114.7(8) . . . . ?
U1 C9 C10 C11 65.4(7) . . . . ?
U1 C9 C10 C14 -118.9(8) . . . . ?
U1 C10 C11 C12 68.7(7) . . . . ?
U1 C10 C11 C15 -119.5(9) . . . . ?
U1 C11 C12 P2 68.0(5) . . . . ?
U1 C11 C12 C16 -120.0(9) . . . . ?
U1 C17 C18 K1 8.2(8) . . . . ?
U1 C17 C18 C19 97.5(6) . . . . ?
U1 C17 C18 C23 -79.1(7) . . . . ?
U1 C24 C25 K1 14.1(6) . . . . ?
U1 C24 C25 C30 -74.0(5) . . . . ?
U1 C24 C25 C26 105.5(5) . . . . ?
K1 P2 C9 U1 68.1(4) . . . . ?
K1 P2 C9 C10 137.5(5) . . . . ?
K1 P2 C9 C13 -47.0(9) . . . . ?
K1 P2 C12 U1 -78.2(2) . . . . ?
K1 P2 C12 C11 -145.8(6) . . . . ?
K1 P2 C12 C16 42.1(9) . . . . ?
K1 C18 C19 C20 -66.98(18) . . . . ?
K1 C18 C23 C22 68.20(17) . . . . ?
K1 C19 C20 C21 -65.83(18) . . . . ?
K1 C20 C21 C22 -65.87(17) . . . . ?
K1 C21 C22 C23 -67.07(18) . . . . ?
K1 C22 C23 C18 -68.25(18) . . . . ?
K1 C25 C30 C29 64.49(19) . . . . ?
K1 C25 C26 C27 -63.46(17) . . . . ?
K1 C30 C29 C28 68.63(18) . . . . ?
K1 C29 C28 C27 71.85(18) . . . . ?
K1 C28 C27 C26 70.71(19) . . . . ?
K1 C27 C26 C25 66.45(18) . . . . ?
K1 C32A C33A C34A -71.6(2) . . . . ?
K1 C32A C37A C36A 69.8(2) . . . . ?
K1 C33A C34A C35A -69.9(2) . . . . ?
K1 C34A C35A C36A -66.7(2) . . . . ?
K1 C35A C36A C37A -65.08(19) . . . . ?
K1 C36A C37A C32A -66.6(2) . . . . ?
K1 C32B C33B C34B -71.7(6) . . . . ?
K1 C32B C37B C36B 69.4(8) . . . . ?
K1 C33B C34B C35B -69.7(8) . . . . ?
K1 C34B C35B C36B -65.6(7) . . . . ?
K1 C35B C36B C37B -63.6(6) . . . . ?
K1 C36B C37B C32B -65.4(8) . . . . ?
P1 C1 C2 U1 -69.2(4) . . . . ?
P1 C1 C2 C3 -1.6(11) . . . . ?
P1 C1 C2 C6 167.8(7) . . . . ?
P2 C9 C10 U1 -69.2(4) . . . . ?
P2 C9 C10 C11 -3.8(10) . . . . ?
P2 C9 C10 C14 171.9(7) . . . . ?
C1 P1 C4 U1 67.2(3) . . . . ?
C1 P1 C4 C3 -2.8(5) . . . . ?
C1 P1 C4 C8 179.4(9) . . . . ?
C1 C2 C3 U1 -65.1(7) . . . . ?
C1 C2 C3 C4 -0.6(13) . . . . ?
C1 C2 C3 C7 175.9(7) . . . . ?
C2 C3 C4 U1 -65.1(8) . . . . ?
C2 C3 C4 P1 2.5(11) . . . . ?
C2 C3 C4 C8 -179.8(9) . . . . ?
C4 P1 C1 U1 -68.8(3) . . . . ?
C4 P1 C1 C2 2.5(5) . . . . ?
C4 P1 C1 C5 178.1(9) . . . . ?
C5 C1 C2 U1 115.1(8) . . . . ?
C5 C1 C2 C3 -177.2(9) . . . . ?
C5 C1 C2 C6 -7.8(13) . . . . ?
C6 C2 C3 U1 125.5(9) . . . . ?
C6 C2 C3 C4 -169.9(7) . . . . ?
C6 C2 C3 C7 6.5(17) . . . . ?
C7 C3 C4 U1 118.6(8) . . . . ?
C7 C3 C4 P1 -173.9(7) . . . . ?
C7 C3 C4 C8 3.9(14) . . . . ?
C9 P2 C12 U1 66.9(3) . . . . ?
C9 P2 C12 C11 -0.8(7) . . . . ?
C9 P2 C12 C16 -172.9(9) . . . . ?
C9 C10 C11 U1 -65.5(7) . . . . ?
C9 C10 C11 C12 3.1(13) . . . . ?
C9 C10 C11 C15 174.9(7) . . . . ?
C10 C11 C12 U1 -69.1(8) . . . . ?
C10 C11 C12 P2 -1.2(11) . . . . ?
C10 C11 C12 C16 170.9(9) . . . . ?
C12 P2 C9 U1 -66.8(3) . . . . ?
C12 P2 C9 C10 2.6(5) . . . . ?
C12 P2 C9 C13 178.1(9) . . . . ?
C13 C9 C10 U1 115.1(8) . . . . ?
C13 C9 C10 C11 -179.5(9) . . . . ?
C13 C9 C10 C14 -3.8(12) . . . . ?
C14 C10 C11 U1 118.9(9) . . . . ?
C14 C10 C11 C12 -172.4(7) . . . . ?
C14 C10 C11 C15 -0.6(17) . . . . ?
C15 C11 C12 U1 119.0(8) . . . . ?
C15 C11 C12 P2 -173.0(7) . . . . ?
C15 C11 C12 C16 -1.0(14) . . . . ?
C17 C18 C19 K1 -109.6(4) . . . . ?
C17 C18 C19 C20 -176.6(5) . . . . ?
C17 C18 C23 K1 108.3(5) . . . . ?
C17 C18 C23 C22 176.5(5) . . . . ?
C18 C19 C20 K1 65.83(18) . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C19 C18 C23 K1 -68.20(17) . . . . ?
C19 C18 C23 C22 0.0 . . . . ?
C19 C20 C21 K1 65.87(17) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C21 C22 K1 67.07(18) . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 K1 68.25(18) . . . . ?
C21 C22 C23 C18 0.0 . . . . ?
C23 C18 C19 K1 66.98(18) . . . . ?
C23 C18 C19 C20 0.0 . . . . ?
C24 C25 C30 K1 115.0(5) . . . . ?
C24 C25 C30 C29 179.5(5) . . . . ?
C24 C25 C26 K1 -116.0(5) . . . . ?
C24 C25 C26 C27 -179.5(6) . . . . ?
C25 C30 C29 K1 -68.63(18) . . . . ?
C25 C30 C29 C28 0.0 . . . . ?
C30 C25 C26 K1 63.46(17) . . . . ?
C30 C25 C26 C27 0.0 . . . . ?
C30 C29 C28 K1 -71.85(18) . . . . ?
C30 C29 C28 C27 0.0 . . . . ?
C29 C28 C27 K1 -70.71(19) . . . . ?
C29 C28 C27 C26 0.0 . . . . ?
C28 C27 C26 K1 -66.45(18) . . . . ?
C28 C27 C26 C25 0.0 . . . . ?
C26 C25 C30 K1 -64.49(19) . . . . ?
C26 C25 C30 C29 0.0 . . . . ?
C31A C32A C33A K1 -107.3(6) . . . . ?
C31A C32A C33A C34A -178.9(7) . . . . ?
C31A C32A C37A K1 109.0(6) . . . . ?
C31A C32A C37A C36A 178.9(7) . . . . ?
C32A C33A C34A K1 69.9(2) . . . . ?
C32A C33A C34A C35A 0.0 . . . . ?
C33A C32A C37A K1 -69.8(2) . . . . ?
C33A C32A C37A C36A 0.0 . . . . ?
C33A C34A C35A K1 66.7(2) . . . . ?
C33A C34A C35A C36A 0.0 . . . . ?
C34A C35A C36A K1 65.08(19) . . . . ?
C34A C35A C36A C37A 0.0 . . . . ?
C35A C36A C37A K1 66.6(2) . . . . ?
C35A C36A C37A C32A 0.0 . . . . ?
C37A C32A C33A K1 71.6(2) . . . . ?
C37A C32A C33A C34A 0.0 . . . . ?
C31B C32B C33B K1 -104(2) . . . . ?
C31B C32B C33B C34B -176(2) . . . . ?
C31B C32B C37B K1 106(2) . . . . ?
C31B C32B C37B C36B 176(2) . . . . ?
C32B C33B C34B K1 69.7(8) . . . . ?
C32B C33B C34B C35B 0.0 . . . . ?
C33B C32B C37B K1 -69.4(8) . . . . ?
C33B C32B C37B C36B 0.0 . . . . ?
C33B C34B C35B K1 65.6(7) . . . . ?
C33B C34B C35B C36B 0.0 . . . . ?
C34B C35B C36B K1 63.6(6) . . . . ?
C34B C35B C36B C37B 0.0 . . . . ?
C35B C36B C37B K1 65.4(8) . . . . ?
C35B C36B C37B C32B 0.0 . . . . ?
C37B C32B C33B K1 71.7(6) . . . . ?
C37B C32B C33B C34B 0.0 . . . . ?


_olex2_exptl_crystal_mounting_method 
'From fomblin on a microscope slide, on to a micromount.'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.52905
2 0.47095

_twin_special_details            
;
Component 2 rotated by -141.5392° 
around [-0.00 -0.44 0.90] (reciprocal) or [-0.00 -0.74 0.68] (direct)
;
_vrf_PLAT109_ccapg26             
;
PROBLEM: Twinning Matrix is inverted Laue group operation          ? Check 
RESPONSE: Yes, it is. The sample is not expected to be enantiometrically pure.
Solution in Pnma does not give as satisfactory a refinement as in Pna21 as the
associated twin law is not a 50:50 ratio.
;
####################################################################### 
# 
# 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_ms0681
_database_code_depnum_ccdc_archive 'CCDC 2193344'
loop_
_audit_author_name
_audit_author_address
'George Whitehead'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2022-07-28 deposited with the CCDC.	2022-10-28 downloaded from the CCDC.
;

_manchester_internal_validation_user GFSW

_refine_special_details          
'Disordered toluene was modelled as disordered over two positions. Disordered toluene phenyl moieties were refined ideally and methyl group refined to have similar 1,2- and 1,3- bond distances. Strong similar neighbour atomic displacement parameter and rigid bond restraints were applied to the disordered species on account of the close overlap of disordered species. Similar neighbour atomic displacement parameter and rigid bond restraints were applied to TMP moieties. Isotropic atomic displacement restraint applied to particularly misbehaving carbon C12.'

_audit_creation_date             2022-07-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
conrad.goodwin@manchester.ac.uk
george.whitehead@manchester.ac.uk
bscott@lanl.gov
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H38 K Np P2, C7 H8'
_chemical_formula_sum            'C37 H46 K Np P2'
_chemical_formula_weight         828.78
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   23.4277(12)
_cell_length_b                   10.0191(4)
_cell_length_c                   14.8503(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3485.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5755
_cell_measurement_temperature    119(5)
_cell_measurement_theta_max      27.6380
_cell_measurement_theta_min      2.1930
_shelx_estimated_absorpt_T_max   0.856
_shelx_estimated_absorpt_T_min   0.671
_exptl_absorpt_coefficient_mu    3.216
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.54a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1640
_exptl_crystal_preparation       'By CAPG.'
_exptl_crystal_recrystallization_method 'From toluene.'
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0755
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18677
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.677
_diffrn_reflns_theta_min         2.211
_diffrn_ambient_temperature      119(5)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -60.56 142.44   0.50   40.00    --  -23.06  73.75-160.74  406
  2  φ    227.75 297.75   0.50   40.00 142.92 -23.03  73.75    --   140
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.897
_reflns_Friedel_fraction_full    0.976
_reflns_Friedel_fraction_max     0.974
_reflns_number_gt                5072
_reflns_number_total             6532
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.45(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6532
_refine_ls_number_restraints     735
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0401
_refine_ls_restrained_S_all      0.981
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0123P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0569
_refine_ls_wR_factor_ref         0.0631

_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.54797
 0.45203
2. Restrained distances
 C31A-C32A = C31B-C32B
 1.54 with sigma of 0.02
 C37A-C31A \\sim C31A-C33A \\sim C37B-C31B \\sim C31B-C33B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C31A \\sim C32A \\sim C37A \\sim C36A \\sim C35A \\sim C34A \\sim C33A \\sim
C31B \\sim C32B \\sim C37B \\sim C36B \\sim C35B \\sim C34B \\sim C33B: within
2A with sigma of 0.02 and sigma for terminal atoms of 0.02 within 2A
C22 \\sim C25 \\sim C27 \\sim C18 \\sim C1 \\sim C16 \\sim C20 \\sim C15 \\sim
C13 \\sim C17 \\sim C6 \\sim C14 \\sim C30 \\sim C7 \\sim C24 \\sim C3 \\sim P2
\\sim C4 \\sim C5 \\sim C9 \\sim C29 \\sim C10 \\sim C28 \\sim C11 \\sim C26
\\sim C2 \\sim C19 \\sim P1 \\sim C23 \\sim C8 \\sim C12 \\sim C21: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C12) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
4. Rigid body (RIGU) restrains
 C31A, C32A, C37A, C36A, C35A, C34A, C33A, C31B, C32B, C37B, C36B, C35B, C34B,
 C33B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C22, C25, C27, C18, C1, C16, C20, C15, C13, C17, C6, C14, C30, C7, C24, C3,
 P2, C4, C5, C9, C29, C10, C28, C11, C26, C2, C19, P1, C23, C8, C12, C21
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C31B)=Sof(H31D)=Sof(H31E)=Sof(H31F)=Sof(C32B)=Sof(C37B)=Sof(H37B)=
 Sof(C36B)=Sof(H36B)=Sof(C35B)=Sof(H35B)=Sof(C34B)=Sof(H34B)=Sof(C33B)=
 Sof(H33B)=1-FVAR(1)
 Sof(C31A)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C32A)=Sof(C37A)=Sof(H37A)=
 Sof(C36A)=Sof(H36A)=Sof(C35A)=Sof(H35A)=Sof(C34A)=Sof(H34A)=Sof(C33A)=
 Sof(H33A)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C24(H24A,H24B)
6.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C22(H22), C21(H21), C20(H20), C19(H19), C26(H26), C27(H27),
 C28(H28), C29(H29), C30(H30), C37A(H37A), C36A(H36A), C35A(H35A), C34A(H34A),
 C33A(H33A), C37B(H37B), C36B(H36B), C35B(H35B), C34B(H34B), C33B(H33B)
6.c Fitted hexagon refined as free rotating group:
 C18(C23,C22,C21,C20,C19), C25(C26,C27,C28,C29,C30), C32A(C37A,C36A,C35A,C34A,
 C33A), C32B(C37B,C36B,C35B,C34B,C33B)
6.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C13(H13A,
 H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C),
 C31A(H31A,H31B,H31C), C31B(H31D,H31E,H31F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.60014(2) 0.31546(3) 0.50742(13) 0.01961(9) Uani 1 1 d . . . . .
K1 K 0.77938(9) 0.4670(2) 0.5018(5) 0.0384(7) Uani 1 1 d . . . . .
P1 P 0.47902(10) 0.2388(2) 0.5084(6) 0.0291(6) Uani 1 1 d . U . . .
P2 P 0.64856(14) 0.5879(3) 0.5273(3) 0.0341(11) Uani 1 1 d . U . . .
C1 C 0.5185(10) 0.158(2) 0.5968(12) 0.022(4) Uani 1 1 d . U . . .
C2 C 0.5540(11) 0.0617(19) 0.5634(12) 0.024(4) Uani 1 1 d . U . . .
C3 C 0.5524(10) 0.049(2) 0.4676(13) 0.025(4) Uani 1 1 d . U . . .
C4 C 0.5154(11) 0.144(2) 0.4304(13) 0.031(5) Uani 1 1 d . U . . .
C5 C 0.5064(11) 0.1902(16) 0.6936(12) 0.029(4) Uani 1 1 d . U . . .
H5A H 0.541831 0.217012 0.723542 0.043 Uiso 1 1 calc R U . . .
H5B H 0.490613 0.111323 0.723646 0.043 Uiso 1 1 calc R U . . .
H5C H 0.478714 0.263493 0.696800 0.043 Uiso 1 1 calc R U . . .
C6 C 0.5854(10) -0.040(2) 0.6243(12) 0.036(5) Uani 1 1 d . U . . .
H6A H 0.618933 -0.074577 0.592605 0.054 Uiso 1 1 calc R U . . .
H6B H 0.559559 -0.113823 0.638846 0.054 Uiso 1 1 calc R U . . .
H6C H 0.597460 0.004234 0.680002 0.054 Uiso 1 1 calc R U . . .
C7 C 0.5842(11) -0.057(2) 0.4191(11) 0.036(5) Uani 1 1 d . U . . .
H7A H 0.579622 -0.044019 0.354020 0.054 Uiso 1 1 calc R U . . .
H7B H 0.569226 -0.144297 0.436281 0.054 Uiso 1 1 calc R U . . .
H7C H 0.624746 -0.051268 0.434777 0.054 Uiso 1 1 calc R U . . .
C8 C 0.5072(11) 0.1497(17) 0.3281(12) 0.038(5) Uani 1 1 d . U . . .
H8A H 0.489545 0.234968 0.311593 0.057 Uiso 1 1 calc R U . . .
H8B H 0.482400 0.076162 0.309020 0.057 Uiso 1 1 calc R U . . .
H8C H 0.544335 0.141636 0.298301 0.057 Uiso 1 1 calc R U . . .
C9 C 0.5941(9) 0.558(2) 0.6016(11) 0.028(4) Uani 1 1 d . U . . .
C10 C 0.5419(11) 0.5509(19) 0.5618(13) 0.026(4) Uani 1 1 d . U . . .
C11 C 0.5417(11) 0.563(2) 0.4673(13) 0.031(4) Uani 1 1 d . U . . .
C12 C 0.5986(9) 0.582(2) 0.4354(12) 0.034(4) Uani 1 1 d . U . . .
C13 C 0.6000(8) 0.5627(16) 0.7056(8) 0.049(5) Uani 1 1 d . U . . .
H13A H 0.592026 0.474178 0.730622 0.073 Uiso 1 1 calc R U . . .
H13B H 0.572846 0.627478 0.730182 0.073 Uiso 1 1 calc R U . . .
H13C H 0.638965 0.589444 0.721571 0.073 Uiso 1 1 calc R U . . .
C14 C 0.4863(12) 0.558(3) 0.6147(15) 0.053(7) Uani 1 1 d . U . . .
H14A H 0.457033 0.504674 0.583996 0.080 Uiso 1 1 calc R U . . .
H14B H 0.473607 0.650873 0.618642 0.080 Uiso 1 1 calc R U . . .
H14C H 0.492389 0.522416 0.675422 0.080 Uiso 1 1 calc R U . . .
C15 C 0.4905(11) 0.558(3) 0.4041(12) 0.043(7) Uani 1 1 d . U . . .
H15A H 0.495325 0.484060 0.361466 0.065 Uiso 1 1 calc R U . . .
H15B H 0.487625 0.642154 0.370896 0.065 Uiso 1 1 calc R U . . .
H15C H 0.455605 0.543978 0.439264 0.065 Uiso 1 1 calc R U . . .
C16 C 0.6146(8) 0.6094(15) 0.3406(9) 0.050(5) Uani 1 1 d . U . . .
H16A H 0.656202 0.614773 0.335621 0.075 Uiso 1 1 calc R U . . .
H16B H 0.597618 0.694146 0.321345 0.075 Uiso 1 1 calc R U . . .
H16C H 0.600405 0.537102 0.302172 0.075 Uiso 1 1 calc R U . . .
C17 C 0.6670(7) 0.2324(18) 0.6279(11) 0.048(5) Uani 1 1 d . U . . .
H17A H 0.645428 0.242596 0.684744 0.058 Uiso 1 1 calc R U . . .
H17B H 0.669801 0.135024 0.617274 0.058 Uiso 1 1 calc R U . . .
C18 C 0.7279(4) 0.2756(14) 0.6512(8) 0.041(4) Uani 1 1 d G U . . .
C23 C 0.7729(5) 0.2012(11) 0.6167(8) 0.034(4) Uani 1 1 d G U . . .
H23 H 0.765519 0.121501 0.584073 0.041 Uiso 1 1 calc R U . . .
C22 C 0.8288(5) 0.2433(12) 0.6301(9) 0.045(4) Uani 1 1 d G U . . .
H22 H 0.859607 0.192463 0.606540 0.054 Uiso 1 1 calc R U . . .
C21 C 0.8396(5) 0.3599(13) 0.6779(9) 0.044(4) Uani 1 1 d G U . . .
H21 H 0.877835 0.388695 0.687002 0.053 Uiso 1 1 calc R U . . .
C20 C 0.7946(7) 0.4343(12) 0.7123(8) 0.046(5) Uani 1 1 d G U . . .
H20 H 0.801975 0.513966 0.744999 0.055 Uiso 1 1 calc R U . . .
C19 C 0.7387(6) 0.3921(14) 0.6990(8) 0.045(5) Uani 1 1 d G U . . .
H19 H 0.707887 0.443007 0.722533 0.054 Uiso 1 1 calc R U . . .
C24 C 0.6513(7) 0.2626(15) 0.3583(10) 0.032(4) Uani 1 1 d . U . . .
H24A H 0.644102 0.167329 0.344730 0.038 Uiso 1 1 calc R U . . .
H24B H 0.632194 0.315142 0.310675 0.038 Uiso 1 1 calc R U . . .
C25 C 0.7133(4) 0.2849(13) 0.3485(8) 0.032(4) Uani 1 1 d G U . . .
C26 C 0.7506(5) 0.1951(11) 0.3888(8) 0.045(4) Uani 1 1 d G U . . .
H26 H 0.736089 0.120728 0.421196 0.054 Uiso 1 1 calc R U . . .
C27 C 0.8092(5) 0.2140(13) 0.3815(9) 0.048(4) Uani 1 1 d G U . . .
H27 H 0.834732 0.152662 0.409040 0.057 Uiso 1 1 calc R U . . .
C28 C 0.8305(5) 0.3228(15) 0.3341(10) 0.060(5) Uani 1 1 d G U . . .
H28 H 0.870503 0.335759 0.329136 0.072 Uiso 1 1 calc R U . . .
C29 C 0.7931(7) 0.4126(13) 0.2938(9) 0.054(5) Uani 1 1 d G U . . .
H29 H 0.807631 0.486924 0.261388 0.065 Uiso 1 1 calc R U . . .
C30 C 0.7345(6) 0.3936(13) 0.3010(8) 0.047(5) Uani 1 1 d G U . . .
H30 H 0.708988 0.454992 0.273544 0.056 Uiso 1 1 calc R U . . .
C31A C 0.9337(8) 0.6293(18) 0.5507(11) 0.055(5) Uani 0.659(12) 1 d D U P A 1
H31A H 0.939427 0.544761 0.518767 0.083 Uiso 0.659(12) 1 calc R U P A 1
H31B H 0.931972 0.612533 0.615639 0.083 Uiso 0.659(12) 1 calc R U P A 1
H31C H 0.965599 0.689640 0.537585 0.083 Uiso 0.659(12) 1 calc R U P A 1
C32A C 0.8793(4) 0.6917(12) 0.5204(8) 0.044(4) Uani 0.659(12) 1 d DG U P A 1
C37A C 0.8665(6) 0.6982(15) 0.4291(8) 0.049(5) Uani 0.659(12) 1 d DG U P A 1
H37A H 0.892656 0.663798 0.386067 0.058 Uiso 0.659(12) 1 calc R U P A 1
C36A C 0.8155(7) 0.7551(18) 0.4008(10) 0.058(5) Uani 0.659(12) 1 d G U P A 1
H36A H 0.806713 0.759526 0.338368 0.069 Uiso 0.659(12) 1 calc R U P A 1
C35A C 0.7772(5) 0.8055(13) 0.4637(14) 0.060(5) Uani 0.659(12) 1 d G U P A 1
H35A H 0.742312 0.844325 0.444356 0.071 Uiso 0.659(12) 1 calc R U P A 1
C34A C 0.7900(5) 0.7990(14) 0.5550(12) 0.056(5) Uani 0.659(12) 1 d G U P A 1
H34A H 0.763852 0.833396 0.598043 0.067 Uiso 0.659(12) 1 calc R U P A 1
C33A C 0.8410(6) 0.7421(17) 0.5833(8) 0.048(5) Uani 0.659(12) 1 d DG U P A 1
H33A H 0.849795 0.737668 0.645744 0.057 Uiso 0.659(12) 1 calc R U P A 1
C31B C 0.7628(16) 0.850(4) 0.455(2) 0.065(7) Uani 0.341(12) 1 d D U P A 2
H31D H 0.736141 0.850309 0.506039 0.098 Uiso 0.341(12) 1 calc R U P A 2
H31E H 0.744115 0.811702 0.402229 0.098 Uiso 0.341(12) 1 calc R U P A 2
H31F H 0.774341 0.942367 0.441823 0.098 Uiso 0.341(12) 1 calc R U P A 2
C32B C 0.8144(10) 0.770(2) 0.4787(15) 0.051(5) Uani 0.341(12) 1 d DG U P A 2
C37B C 0.8278(12) 0.746(3) 0.5685(14) 0.046(6) Uani 0.341(12) 1 d DG U P A 2
H37B H 0.805355 0.785109 0.614851 0.055 Uiso 0.341(12) 1 calc R U P A 2
C36B C 0.8740(13) 0.665(3) 0.5905(16) 0.043(6) Uani 0.341(12) 1 d G U P A 2
H36B H 0.883133 0.649245 0.651879 0.051 Uiso 0.341(12) 1 calc R U P A 2
C35B C 0.9068(9) 0.608(2) 0.5227(19) 0.047(6) Uani 0.341(12) 1 d G U P A 2
H35B H 0.938343 0.552979 0.537754 0.056 Uiso 0.341(12) 1 calc R U P A 2
C34B C 0.8934(11) 0.632(3) 0.4329(18) 0.051(6) Uani 0.341(12) 1 d G U P A 2
H34B H 0.915775 0.592577 0.386599 0.061 Uiso 0.341(12) 1 calc R U P A 2
C33B C 0.8472(13) 0.712(3) 0.4109(14) 0.054(6) Uani 0.341(12) 1 d DG U P A 2
H33B H 0.837998 0.728440 0.349569 0.065 Uiso 0.341(12) 1 calc R U P A 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
Np1 P1 2.940(2) . ?
Np1 P2 2.971(3) . ?
Np1 C1 2.81(2) . ?
Np1 C2 2.88(2) . ?
Np1 C3 2.96(2) . ?
Np1 C4 2.86(2) . ?
Np1 C9 2.81(2) . ?
Np1 C10 2.84(2) . ?
Np1 C11 2.90(2) . ?
Np1 C12 2.88(2) . ?
Np1 C17 2.519(18) . ?
Np1 C24 2.573(15) . ?
K1 P2 3.317(4) . ?
K1 C18 3.172(14) . ?
K1 C23 3.167(14) . ?
K1 C22 3.162(14) . ?
K1 C21 3.160(14) . ?
K1 C20 3.164(15) . ?
K1 C19 3.170(15) . ?
K1 C25 3.303(13) . ?
K1 C26 3.271(13) . ?
K1 C27 3.178(14) . ?
K1 C28 3.118(14) . ?
K1 C29 3.152(15) . ?
K1 C30 3.245(15) . ?
K1 C32A 3.260(12) . ?
K1 C37A 3.271(15) . ?
K1 C36A 3.361(18) . ?
K1 C35A 3.438(13) . ?
K1 C34A 3.427(15) . ?
K1 C33A 3.339(17) . ?
K1 C32B 3.16(3) . ?
K1 C37B 3.18(3) . ?
K1 C36B 3.25(3) . ?
K1 C35B 3.32(2) . ?
K1 C34B 3.30(3) . ?
K1 C33B 3.22(4) . ?
P1 C1 1.80(2) . ?
P1 C4 1.72(2) . ?
P2 C9 1.714(19) . ?
P2 C12 1.80(2) . ?
C1 C2 1.37(3) . ?
C1 C5 1.50(2) . ?
C2 C3 1.430(12) . ?
C2 C6 1.55(3) . ?
C3 C4 1.40(3) . ?
C3 C7 1.48(3) . ?
C4 C8 1.53(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.36(3) . ?
C9 C13 1.550(19) . ?
C10 C11 1.409(12) . ?
C10 C14 1.52(3) . ?
C11 C12 1.43(3) . ?
C11 C15 1.52(3) . ?
C12 C16 1.48(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.529(19) . ?
C18 C23 1.3900 . ?
C18 C19 1.3900 . ?
C23 H23 0.9500 . ?
C23 C22 1.3900 . ?
C22 H22 0.9500 . ?
C22 C21 1.3900 . ?
C21 H21 0.9500 . ?
C21 C20 1.3900 . ?
C20 H20 0.9500 . ?
C20 C19 1.3900 . ?
C19 H19 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.475(18) . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C26 H26 0.9500 . ?
C26 C27 1.3900 . ?
C27 H27 0.9500 . ?
C27 C28 1.3900 . ?
C28 H28 0.9500 . ?
C28 C29 1.3900 . ?
C29 H29 0.9500 . ?
C29 C30 1.3900 . ?
C30 H30 0.9500 . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C31A C32A 1.490(15) . ?
C32A C37A 1.3900 . ?
C32A C33A 1.3900 . ?
C37A H37A 0.9500 . ?
C37A C36A 1.3900 . ?
C36A H36A 0.9500 . ?
C36A C35A 1.3900 . ?
C35A H35A 0.9500 . ?
C35A C34A 1.3900 . ?
C34A H34A 0.9500 . ?
C34A C33A 1.3900 . ?
C33A H33A 0.9500 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C31B C32B 1.496(18) . ?
C32B C37B 1.3900 . ?
C32B C33B 1.3900 . ?
C37B H37B 0.9500 . ?
C37B C36B 1.3900 . ?
C36B H36B 0.9500 . ?
C36B C35B 1.3900 . ?
C35B H35B 0.9500 . ?
C35B C34B 1.3900 . ?
C34B H34B 0.9500 . ?
C34B C33B 1.3900 . ?
C33B H33B 0.9500 . ?

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
P1 Np1 P2 127.45(8) . . ?
P1 Np1 C3 53.1(4) . . ?
C1 Np1 P1 36.4(4) . . ?
C1 Np1 P2 136.8(4) . . ?
C1 Np1 C2 27.7(5) . . ?
C1 Np1 C3 47.9(6) . . ?
C1 Np1 C4 51.7(3) . . ?
C1 Np1 C10 90.3(6) . . ?
C1 Np1 C11 104.9(7) . . ?
C1 Np1 C12 133.5(6) . . ?
C2 Np1 P1 53.6(5) . . ?
C2 Np1 P2 157.5(4) . . ?
C2 Np1 C3 28.3(2) . . ?
C2 Np1 C11 129.6(6) . . ?
C3 Np1 P2 174.1(4) . . ?
C4 Np1 P1 34.5(5) . . ?
C4 Np1 P2 148.8(5) . . ?
C4 Np1 C2 47.7(6) . . ?
C4 Np1 C3 27.8(6) . . ?
C4 Np1 C11 96.0(6) . . ?
C4 Np1 C12 113.6(6) . . ?
C9 Np1 P1 100.1(4) . . ?
C9 Np1 P2 34.4(4) . . ?
C9 Np1 C1 102.5(6) . . ?
C9 Np1 C2 126.9(5) . . ?
C9 Np1 C3 149.7(6) . . ?
C9 Np1 C4 133.1(6) . . ?
C9 Np1 C10 27.9(6) . . ?
C9 Np1 C11 48.5(5) . . ?
C9 Np1 C12 51.7(3) . . ?
C10 Np1 P1 75.6(5) . . ?
C10 Np1 P2 52.6(5) . . ?
C10 Np1 C2 118.0(7) . . ?
C10 Np1 C3 128.7(6) . . ?
C10 Np1 C4 106.2(7) . . ?
C10 Np1 C11 28.4(2) . . ?
C10 Np1 C12 47.8(5) . . ?
C11 Np1 P1 76.6(5) . . ?
C11 Np1 P2 54.1(5) . . ?
C11 Np1 C3 123.7(7) . . ?
C12 Np1 P1 103.4(4) . . ?
C12 Np1 P2 35.8(4) . . ?
C12 Np1 C2 157.0(6) . . ?
C12 Np1 C3 139.5(6) . . ?
C12 Np1 C11 28.6(6) . . ?
C17 Np1 P1 120.7(4) . . ?
C17 Np1 P2 89.7(4) . . ?
C17 Np1 C1 84.4(6) . . ?
C17 Np1 C2 74.8(6) . . ?
C17 Np1 C3 94.5(6) . . ?
C17 Np1 C4 121.1(6) . . ?
C17 Np1 C9 87.9(5) . . ?
C17 Np1 C10 111.8(6) . . ?
C17 Np1 C11 136.3(6) . . ?
C17 Np1 C12 125.3(6) . . ?
C17 Np1 C24 104.6(5) . . ?
C24 Np1 P1 113.6(4) . . ?
C24 Np1 P2 95.5(4) . . ?
C24 Np1 C1 127.4(5) . . ?
C24 Np1 C2 103.9(5) . . ?
C24 Np1 C3 79.5(5) . . ?
C24 Np1 C4 81.7(6) . . ?
C24 Np1 C9 129.1(5) . . ?
C24 Np1 C10 129.7(5) . . ?
C24 Np1 C11 102.7(5) . . ?
C24 Np1 C12 83.0(5) . . ?
P2 K1 C36A 88.3(3) . . ?
P2 K1 C35A 69.2(2) . . ?
P2 K1 C34A 71.7(2) . . ?
P2 K1 C33A 93.3(2) . . ?
C18 K1 P2 77.8(2) . . ?
C18 K1 C25 88.25(18) . . ?
C18 K1 C26 77.1(2) . . ?
C18 K1 C27 89.7(3) . . ?
C18 K1 C30 112.5(2) . . ?
C18 K1 C32A 129.2(4) . . ?
C18 K1 C37A 153.7(4) . . ?
C18 K1 C36A 158.0(4) . . ?
C18 K1 C35A 134.9(5) . . ?
C18 K1 C34A 116.9(4) . . ?
C18 K1 C33A 114.2(4) . . ?
C18 K1 C37B 116.7(5) . . ?
C18 K1 C36B 110.2(5) . . ?
C18 K1 C35B 122.3(5) . . ?
C18 K1 C34B 145.8(5) . . ?
C18 K1 C33B 160.4(6) . . ?
C23 K1 P2 101.6(3) . . ?
C23 K1 C18 25.33(10) . . ?
C23 K1 C19 44.65(16) . . ?
C23 K1 C25 83.4(2) . . ?
C23 K1 C26 64.28(15) . . ?
C23 K1 C27 69.1(2) . . ?
C23 K1 C30 106.8(2) . . ?
C23 K1 C32A 124.7(3) . . ?
C23 K1 C37A 143.4(3) . . ?
C23 K1 C36A 167.1(3) . . ?
C23 K1 C35A 156.5(5) . . ?
C23 K1 C34A 134.0(4) . . ?
C23 K1 C33A 121.3(4) . . ?
C23 K1 C37B 126.1(5) . . ?
C23 K1 C36B 109.1(5) . . ?
C23 K1 C35B 110.5(5) . . ?
C23 K1 C34B 128.7(5) . . ?
C23 K1 C33B 153.0(5) . . ?
C22 K1 P2 121.9(3) . . ?
C22 K1 C18 44.69(15) . . ?
C22 K1 C23 25.37(10) . . ?
C22 K1 C20 44.74(15) . . ?
C22 K1 C19 52.09(16) . . ?
C22 K1 C25 101.3(3) . . ?
C22 K1 C26 78.1(2) . . ?
C22 K1 C27 72.10(18) . . ?
C22 K1 C30 120.8(2) . . ?
C22 K1 C32A 100.1(3) . . ?
C22 K1 C37A 118.2(3) . . ?
C22 K1 C36A 141.8(3) . . ?
C22 K1 C35A 143.5(4) . . ?
C22 K1 C34A 121.5(4) . . ?
C22 K1 C33A 102.0(4) . . ?
C22 K1 C37B 107.8(5) . . ?
C22 K1 C36B 86.5(5) . . ?
C22 K1 C35B 85.2(5) . . ?
C22 K1 C34B 104.2(5) . . ?
C22 K1 C33B 127.8(5) . . ?
C21 K1 P2 116.3(3) . . ?
C21 K1 C18 52.09(16) . . ?
C21 K1 C23 44.73(15) . . ?
C21 K1 C22 25.40(10) . . ?
C21 K1 C20 25.39(11) . . ?
C21 K1 C19 44.71(16) . . ?
C21 K1 C25 126.3(3) . . ?
C21 K1 C26 103.5(3) . . ?
C21 K1 C27 95.5(2) . . ?
C21 K1 C30 145.9(2) . . ?
C21 K1 C32A 81.0(3) . . ?
C21 K1 C37A 103.6(3) . . ?
C21 K1 C36A 123.3(3) . . ?
C21 K1 C35A 118.5(4) . . ?
C21 K1 C34A 96.1(4) . . ?
C21 K1 C33A 77.7(3) . . ?
C21 K1 C37B 83.2(5) . . ?
C21 K1 C36B 64.4(5) . . ?
C21 K1 C35B 70.4(5) . . ?
C21 K1 C34B 93.7(5) . . ?
C21 K1 C33B 112.7(5) . . ?
C20 K1 P2 91.7(3) . . ?
C20 K1 C18 44.67(16) . . ?
C20 K1 C23 52.09(16) . . ?
C20 K1 C19 25.35(11) . . ?
C20 K1 C25 132.6(2) . . ?
C20 K1 C26 116.4(2) . . ?
C20 K1 C27 116.6(2) . . ?
C20 K1 C30 157.0(2) . . ?
C20 K1 C32A 84.7(3) . . ?
C20 K1 C37A 109.2(3) . . ?
C20 K1 C36A 120.1(4) . . ?
C20 K1 C35A 105.4(4) . . ?
C20 K1 C34A 82.2(4) . . ?
C20 K1 C33A 71.2(3) . . ?
C20 K1 C37B 75.1(5) . . ?
C20 K1 C36B 65.6(5) . . ?
C20 K1 C35B 81.4(6) . . ?
C20 K1 C34B 105.5(6) . . ?
C20 K1 C33B 115.9(5) . . ?
C19 K1 P2 72.7(3) . . ?
C19 K1 C18 25.32(11) . . ?
C19 K1 C25 111.4(2) . . ?
C19 K1 C26 102.4(3) . . ?
C19 K1 C27 113.4(3) . . ?
C19 K1 C30 134.2(2) . . ?
C19 K1 C32A 107.5(4) . . ?
C19 K1 C37A 131.3(4) . . ?
C19 K1 C36A 133.7(4) . . ?
C19 K1 C35A 112.4(4) . . ?
C19 K1 C34A 92.2(4) . . ?
C19 K1 C33A 89.4(4) . . ?
C19 K1 C37B 91.6(5) . . ?
C19 K1 C36B 88.6(6) . . ?
C19 K1 C35B 106.6(6) . . ?
C19 K1 C34B 130.4(6) . . ?
C19 K1 C33B 135.7(5) . . ?
C25 K1 P2 81.2(2) . . ?
C25 K1 C36A 106.6(4) . . ?
C25 K1 C35A 115.1(4) . . ?
C25 K1 C34A 136.8(4) . . ?
C25 K1 C33A 155.4(4) . . ?
C25 K1 C35B 136.2(6) . . ?
C26 K1 P2 99.9(2) . . ?
C26 K1 C25 24.41(9) . . ?
C26 K1 C36A 122.6(4) . . ?
C26 K1 C35A 137.2(4) . . ?
C26 K1 C34A 160.4(4) . . ?
C26 K1 C33A 164.4(3) . . ?
C26 K1 C35B 126.1(5) . . ?
C26 K1 C34B 115.1(5) . . ?
C27 K1 P2 124.0(2) . . ?
C27 K1 C25 43.56(14) . . ?
C27 K1 C26 24.84(10) . . ?
C27 K1 C30 51.27(15) . . ?
C27 K1 C32A 116.1(3) . . ?
C27 K1 C37A 104.0(4) . . ?
C27 K1 C36A 112.3(4) . . ?
C27 K1 C35A 134.2(5) . . ?
C27 K1 C34A 152.6(4) . . ?
C27 K1 C33A 140.1(3) . . ?
C27 K1 C36B 124.4(5) . . ?
C27 K1 C35B 101.2(5) . . ?
C27 K1 C34B 92.7(5) . . ?
C27 K1 C33B 105.4(5) . . ?
C28 K1 P2 128.0(3) . . ?
C28 K1 C18 115.1(3) . . ?
C28 K1 C23 93.4(3) . . ?
C28 K1 C22 90.7(2) . . ?
C28 K1 C21 109.4(2) . . ?
C28 K1 C20 134.3(3) . . ?
C28 K1 C19 138.0(3) . . ?
C28 K1 C25 51.21(15) . . ?
C28 K1 C26 44.20(14) . . ?
C28 K1 C27 25.48(10) . . ?
C28 K1 C29 25.61(11) . . ?
C28 K1 C30 44.41(16) . . ?
C28 K1 C32A 96.4(3) . . ?
C28 K1 C37A 79.9(3) . . ?
C28 K1 C36A 86.8(4) . . ?
C28 K1 C35A 109.4(5) . . ?
C28 K1 C34A 127.3(4) . . ?
C28 K1 C33A 120.4(3) . . ?
C28 K1 C32B 105.0(5) . . ?
C28 K1 C37B 121.4(5) . . ?
C28 K1 C36B 110.2(5) . . ?
C28 K1 C35B 85.8(5) . . ?
C28 K1 C34B 71.0(5) . . ?
C28 K1 C33B 80.2(5) . . ?
C29 K1 P2 105.6(4) . . ?
C29 K1 C18 128.3(2) . . ?
C29 K1 C23 112.8(2) . . ?
C29 K1 C22 115.5(2) . . ?
C29 K1 C21 134.9(2) . . ?
C29 K1 C20 159.8(2) . . ?
C29 K1 C19 153.5(2) . . ?
C29 K1 C25 43.72(15) . . ?
C29 K1 C26 51.25(15) . . ?
C29 K1 C27 44.70(15) . . ?
C29 K1 C30 25.04(11) . . ?
C29 K1 C32A 97.4(3) . . ?
C29 K1 C37A 74.7(3) . . ?
C29 K1 C36A 71.7(4) . . ?
C29 K1 C35A 90.6(4) . . ?
C29 K1 C34A 112.7(4) . . ?
C29 K1 C33A 117.0(3) . . ?
C29 K1 C32B 91.9(5) . . ?
C29 K1 C37B 114.9(5) . . ?
C29 K1 C36B 115.6(6) . . ?
C29 K1 C35B 94.2(6) . . ?
C29 K1 C34B 72.6(5) . . ?
C29 K1 C33B 70.8(5) . . ?
C30 K1 P2 83.6(3) . . ?
C30 K1 C25 24.49(10) . . ?
C30 K1 C26 43.37(14) . . ?
C30 K1 C32A 117.8(4) . . ?
C30 K1 C37A 93.4(4) . . ?
C30 K1 C36A 82.3(4) . . ?
C30 K1 C35A 93.9(4) . . ?
C30 K1 C34A 117.1(4) . . ?
C30 K1 C33A 131.3(4) . . ?
C30 K1 C36B 136.9(6) . . ?
C30 K1 C35B 118.3(6) . . ?
C30 K1 C34B 95.2(6) . . ?
C32A K1 P2 113.7(2) . . ?
C32A K1 C25 141.0(4) . . ?
C32A K1 C26 140.1(3) . . ?
C32A K1 C37A 24.58(9) . . ?
C32A K1 C36A 42.62(14) . . ?
C32A K1 C35A 48.96(12) . . ?
C32A K1 C34A 42.11(15) . . ?
C32A K1 C33A 24.28(11) . . ?
C37A K1 P2 110.8(2) . . ?
C37A K1 C25 117.2(4) . . ?
C37A K1 C26 123.3(4) . . ?
C37A K1 C36A 24.15(12) . . ?
C37A K1 C35A 41.97(14) . . ?
C37A K1 C34A 48.98(12) . . ?
C37A K1 C33A 42.71(12) . . ?
C36A K1 C35A 23.56(9) . . ?
C36A K1 C34A 41.53(12) . . ?
C34A K1 C35A 23.36(8) . . ?
C33A K1 C36A 49.03(12) . . ?
C33A K1 C35A 41.59(13) . . ?
C33A K1 C34A 23.66(11) . . ?
C32B K1 P2 84.4(4) . . ?
C32B K1 C18 139.0(5) . . ?
C32B K1 C23 151.4(5) . . ?
C32B K1 C22 130.6(5) . . ?
C32B K1 C21 107.4(5) . . ?
C32B K1 C20 100.2(5) . . ?
C32B K1 C19 113.9(5) . . ?
C32B K1 C25 125.3(5) . . ?
C32B K1 C26 142.9(5) . . ?
C32B K1 C27 130.3(5) . . ?
C32B K1 C30 101.7(5) . . ?
C32B K1 C37B 25.4(2) . . ?
C32B K1 C36B 44.1(3) . . ?
C32B K1 C35B 50.8(2) . . ?
C32B K1 C34B 43.7(3) . . ?
C32B K1 C33B 25.1(2) . . ?
C37B K1 P2 88.4(4) . . ?
C37B K1 C25 150.3(5) . . ?
C37B K1 C26 165.3(5) . . ?
C37B K1 C27 143.0(5) . . ?
C37B K1 C30 127.0(5) . . ?
C37B K1 C36B 24.9(2) . . ?
C37B K1 C35B 43.5(3) . . ?
C37B K1 C34B 50.8(2) . . ?
C37B K1 C33B 44.2(3) . . ?
C36B K1 P2 111.1(5) . . ?
C36B K1 C25 159.3(6) . . ?
C36B K1 C26 148.9(5) . . ?
C36B K1 C35B 24.40(17) . . ?
C36B K1 C34B 43.1(2) . . ?
C35B K1 P2 131.7(4) . . ?
C34B K1 P2 126.9(4) . . ?
C34B K1 C25 116.2(5) . . ?
C34B K1 C35B 24.25(16) . . ?
C33B K1 P2 103.0(4) . . ?
C33B K1 C25 111.4(5) . . ?
C33B K1 C26 121.5(5) . . ?
C33B K1 C30 87.0(5) . . ?
C33B K1 C36B 50.8(2) . . ?
C33B K1 C35B 43.2(3) . . ?
C33B K1 C34B 24.6(2) . . ?
C1 P1 Np1 68.0(7) . . ?
C4 P1 Np1 70.3(8) . . ?
C4 P1 C1 89.3(4) . . ?
Np1 P2 K1 90.34(9) . . ?
C9 P2 Np1 67.6(7) . . ?
C9 P2 K1 134.2(6) . . ?
C9 P2 C12 89.9(5) . . ?
C12 P2 Np1 69.4(7) . . ?
C12 P2 K1 120.2(6) . . ?
P1 C1 Np1 75.7(7) . . ?
C2 C1 Np1 79.1(14) . . ?
C2 C1 P1 111.5(14) . . ?
C2 C1 C5 127.9(18) . . ?
C5 C1 Np1 117.3(14) . . ?
C5 C1 P1 120.3(15) . . ?
C1 C2 Np1 73.2(13) . . ?
C1 C2 C3 114(2) . . ?
C1 C2 C6 122.8(17) . . ?
C3 C2 Np1 78.6(15) . . ?
C3 C2 C6 122(2) . . ?
C6 C2 Np1 124.8(15) . . ?
C2 C3 Np1 73.1(16) . . ?
C2 C3 C7 122(2) . . ?
C4 C3 Np1 72.4(13) . . ?
C4 C3 C2 110(2) . . ?
C4 C3 C7 127.3(18) . . ?
C7 C3 Np1 123.5(16) . . ?
P1 C4 Np1 75.2(8) . . ?
C3 C4 Np1 79.8(14) . . ?
C3 C4 P1 114.7(15) . . ?
C3 C4 C8 119(2) . . ?
C8 C4 Np1 117.4(14) . . ?
C8 C4 P1 125.7(17) . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
P2 C9 Np1 78.0(7) . . ?
C10 C9 Np1 77.5(12) . . ?
C10 C9 P2 113.5(14) . . ?
C10 C9 C13 121.0(17) . . ?
C13 C9 Np1 121.2(11) . . ?
C13 C9 P2 124.7(15) . . ?
C9 C10 Np1 74.6(12) . . ?
C9 C10 C11 116(3) . . ?
C9 C10 C14 122.8(19) . . ?
C11 C10 Np1 78.0(15) . . ?
C11 C10 C14 120(3) . . ?
C14 C10 Np1 126.5(15) . . ?
C10 C11 Np1 73.6(16) . . ?
C10 C11 C12 110(3) . . ?
C10 C11 C15 128(3) . . ?
C12 C11 Np1 75.1(12) . . ?
C12 C11 C15 122.4(18) . . ?
C15 C11 Np1 117.9(14) . . ?
P2 C12 Np1 74.8(7) . . ?
C11 C12 Np1 76.3(12) . . ?
C11 C12 P2 111.1(14) . . ?
C11 C12 C16 125.1(19) . . ?
C16 C12 Np1 121.3(11) . . ?
C16 C12 P2 123.4(15) . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Np1 C17 H17A 104.7 . . ?
Np1 C17 H17B 104.7 . . ?
H17A C17 H17B 105.7 . . ?
C18 C17 Np1 130.3(12) . . ?
C18 C17 H17A 104.7 . . ?
C18 C17 H17B 104.7 . . ?
C17 C18 K1 111.6(10) . . ?
C23 C18 K1 77.2(5) . . ?
C23 C18 C17 118.2(10) . . ?
C23 C18 C19 120.0 . . ?
C19 C18 K1 77.3(5) . . ?
C19 C18 C17 121.6(10) . . ?
K1 C23 H23 116.1 . . ?
C18 C23 K1 77.5(5) . . ?
C18 C23 H23 120.0 . . ?
C18 C23 C22 120.0 . . ?
C22 C23 K1 77.1(4) . . ?
C22 C23 H23 120.0 . . ?
K1 C22 H22 115.9 . . ?
C23 C22 K1 77.6(4) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 K1 77.2(4) . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22 120.0 . . ?
K1 C21 H21 115.8 . . ?
C22 C21 K1 77.4(4) . . ?
C22 C21 H21 120.0 . . ?
C22 C21 C20 120.0 . . ?
C20 C21 K1 77.5(5) . . ?
C20 C21 H21 120.0 . . ?
K1 C20 H20 116.0 . . ?
C21 C20 K1 77.1(5) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 K1 77.6(4) . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20 120.0 . . ?
K1 C19 H19 116.2 . . ?
C18 C19 K1 77.4(4) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 K1 77.1(4) . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
Np1 C24 H24A 107.1 . . ?
Np1 C24 H24B 107.1 . . ?
H24A C24 H24B 106.8 . . ?
C25 C24 Np1 120.8(10) . . ?
C25 C24 H24A 107.1 . . ?
C25 C24 H24B 107.1 . . ?
C24 C25 K1 118.5(9) . . ?
C26 C25 K1 76.5(4) . . ?
C26 C25 C24 118.6(10) . . ?
C26 C25 C30 120.0 . . ?
C30 C25 K1 75.4(4) . . ?
C30 C25 C24 121.4(10) . . ?
K1 C26 H26 117.8 . . ?
C25 C26 K1 79.1(5) . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C27 C26 K1 73.9(4) . . ?
C27 C26 H26 120.0 . . ?
K1 C27 H27 114.4 . . ?
C26 C27 K1 81.3(4) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 K1 74.8(5) . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
K1 C28 H28 112.2 . . ?
C27 C28 K1 79.7(5) . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0 . . ?
C29 C28 K1 78.6(5) . . ?
C29 C28 H28 120.0 . . ?
K1 C29 H29 113.4 . . ?
C28 C29 K1 75.8(5) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 K1 81.2(4) . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
K1 C30 H30 116.9 . . ?
C25 C30 K1 80.1(4) . . ?
C25 C30 H30 120.0 . . ?
C29 C30 K1 73.7(4) . . ?
C29 C30 C25 120.0 . . ?
C29 C30 H30 120.0 . . ?
H31A C31A H31B 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C32A C31A H31A 109.5 . . ?
C32A C31A H31B 109.5 . . ?
C32A C31A H31C 109.5 . . ?
C31A C32A K1 110.5(9) . . ?
C37A C32A K1 78.2(7) . . ?
C37A C32A C31A 119.9(9) . . ?
C37A C32A C33A 120.0 . . ?
C33A C32A K1 81.1(6) . . ?
C33A C32A C31A 120.1(9) . . ?
K1 C37A H37A 111.5 . . ?
C32A C37A K1 77.3(6) . . ?
C32A C37A H37A 120.0 . . ?
C32A C37A C36A 120.0 . . ?
C36A C37A K1 81.6(4) . . ?
C36A C37A H37A 120.0 . . ?
K1 C36A H36A 114.9 . . ?
C37A C36A K1 74.3(4) . . ?
C37A C36A H36A 120.0 . . ?
C35A C36A K1 81.3(5) . . ?
C35A C36A C37A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
K1 C35A H35A 117.8 . . ?
C36A C35A K1 75.1(5) . . ?
C36A C35A H35A 120.0 . . ?
C36A C35A C34A 120.0 . . ?
C34A C35A K1 77.9(6) . . ?
C34A C35A H35A 120.0 . . ?
K1 C34A H34A 117.4 . . ?
C35A C34A K1 78.7(6) . . ?
C35A C34A H34A 120.0 . . ?
C33A C34A K1 74.6(4) . . ?
C33A C34A C35A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
K1 C33A H33A 114.1 . . ?
C32A C33A K1 74.7(5) . . ?
C32A C33A H33A 120.0 . . ?
C34A C33A K1 81.7(4) . . ?
C34A C33A C32A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
H31D C31B H31E 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C32B C31B H31D 109.5 . . ?
C32B C31B H31E 109.5 . . ?
C32B C31B H31F 109.5 . . ?
C31B C32B K1 110(2) . . ?
C37B C32B K1 78.0(13) . . ?
C37B C32B C31B 119.9(11) . . ?
C37B C32B C33B 120.0 . . ?
C33B C32B K1 80.0(11) . . ?
C33B C32B C31B 120.0(11) . . ?
K1 C37B H37B 113.1 . . ?
C32B C37B K1 76.7(12) . . ?
C32B C37B H37B 120.0 . . ?
C32B C37B C36B 120.0 . . ?
C36B C37B K1 80.8(8) . . ?
C36B C37B H37B 120.0 . . ?
K1 C36B H36B 116.0 . . ?
C37B C36B K1 74.3(8) . . ?
C37B C36B H36B 120.0 . . ?
C35B C36B K1 80.3(10) . . ?
C35B C36B C37B 120.0 . . ?
C35B C36B H36B 120.0 . . ?
K1 C35B H35B 118.3 . . ?
C36B C35B K1 75.3(11) . . ?
C36B C35B H35B 120.0 . . ?
C36B C35B C34B 120.0 . . ?
C34B C35B K1 77.2(12) . . ?
C34B C35B H35B 120.0 . . ?
K1 C34B H34B 117.7 . . ?
C35B C34B K1 78.5(12) . . ?
C35B C34B H34B 120.0 . . ?
C33B C34B K1 74.5(8) . . ?
C33B C34B C35B 120.0 . . ?
C33B C34B H34B 120.0 . . ?
K1 C33B H33B 114.8 . . ?
C32B C33B K1 74.9(10) . . ?
C32B C33B H33B 120.0 . . ?
C34B C33B K1 80.9(8) . . ?
C34B C33B C32B 120.0 . . ?
C34B C33B H33B 120.0 . . ?

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
Np1 P1 C1 C2 -71.9(17) . . . . ?
Np1 P1 C1 C5 113.6(18) . . . . ?
Np1 P1 C4 C3 71.1(18) . . . . ?
Np1 P1 C4 C8 -113(2) . . . . ?
Np1 P2 C9 C10 -70.5(15) . . . . ?
Np1 P2 C9 C13 119.8(16) . . . . ?
Np1 P2 C12 C11 68.5(13) . . . . ?
Np1 P2 C12 C16 -117.7(16) . . . . ?
Np1 C1 C2 C3 -69(2) . . . . ?
Np1 C1 C2 C6 121(2) . . . . ?
Np1 C2 C3 C4 -63(2) . . . . ?
Np1 C2 C3 C7 119(2) . . . . ?
Np1 C3 C4 P1 -68.4(14) . . . . ?
Np1 C3 C4 C8 116(2) . . . . ?
Np1 C9 C10 C11 -68(2) . . . . ?
Np1 C9 C10 C14 124(2) . . . . ?
Np1 C10 C11 C12 -67.0(16) . . . . ?
Np1 C10 C11 C15 113(2) . . . . ?
Np1 C11 C12 P2 -67.5(10) . . . . ?
Np1 C11 C12 C16 118.8(17) . . . . ?
Np1 C17 C18 K1 -10.5(15) . . . . ?
Np1 C17 C18 C23 -97.1(13) . . . . ?
Np1 C17 C18 C19 77.5(14) . . . . ?
Np1 C24 C25 K1 -14.0(13) . . . . ?
Np1 C24 C25 C26 75.5(12) . . . . ?
Np1 C24 C25 C30 -103.8(10) . . . . ?
K1 P2 C9 Np1 -66.9(8) . . . . ?
K1 P2 C9 C10 -137.4(12) . . . . ?
K1 P2 C9 C13 53(2) . . . . ?
K1 P2 C12 Np1 77.8(5) . . . . ?
K1 P2 C12 C11 146.2(12) . . . . ?
K1 P2 C12 C16 -40.0(18) . . . . ?
K1 C18 C23 C22 66.9(4) . . . . ?
K1 C18 C19 C20 -66.8(4) . . . . ?
K1 C23 C22 C21 67.1(5) . . . . ?
K1 C22 C21 C20 67.3(4) . . . . ?
K1 C21 C20 C19 67.2(4) . . . . ?
K1 C20 C19 C18 67.0(4) . . . . ?
K1 C25 C26 C27 -64.0(4) . . . . ?
K1 C25 C30 C29 64.6(4) . . . . ?
K1 C26 C27 C28 -66.8(5) . . . . ?
K1 C27 C28 C29 -70.3(4) . . . . ?
K1 C28 C29 C30 -70.9(4) . . . . ?
K1 C29 C30 C25 -68.0(4) . . . . ?
K1 C32A C37A C36A 72.3(4) . . . . ?
K1 C32A C33A C34A -70.7(5) . . . . ?
K1 C37A C36A C35A 69.9(6) . . . . ?
K1 C36A C35A C34A 66.2(5) . . . . ?
K1 C35A C34A C33A 64.7(4) . . . . ?
K1 C34A C33A C32A 66.9(6) . . . . ?
K1 C32B C37B C36B 70.9(8) . . . . ?
K1 C32B C33B C34B -69.8(10) . . . . ?
K1 C37B C36B C35B 68.6(12) . . . . ?
K1 C36B C35B C34B 65.5(10) . . . . ?
K1 C35B C34B C33B 64.5(8) . . . . ?
K1 C34B C33B C32B 66.5(12) . . . . ?
P1 C1 C2 Np1 69.7(12) . . . . ?
P1 C1 C2 C3 1(3) . . . . ?
P1 C1 C2 C6 -169.3(18) . . . . ?
P2 C9 C10 Np1 70.9(11) . . . . ?
P2 C9 C10 C11 3(3) . . . . ?
P2 C9 C10 C14 -165.3(17) . . . . ?
C1 P1 C4 Np1 -66.8(7) . . . . ?
C1 P1 C4 C3 4.3(15) . . . . ?
C1 P1 C4 C8 180(2) . . . . ?
C1 C2 C3 Np1 66(2) . . . . ?
C1 C2 C3 C4 2(4) . . . . ?
C1 C2 C3 C7 -175.0(17) . . . . ?
C2 C3 C4 Np1 64(2) . . . . ?
C2 C3 C4 P1 -5(3) . . . . ?
C2 C3 C4 C8 180(2) . . . . ?
C4 P1 C1 Np1 69.0(8) . . . . ?
C4 P1 C1 C2 -2.9(14) . . . . ?
C4 P1 C1 C5 -177(2) . . . . ?
C5 C1 C2 Np1 -116(2) . . . . ?
C5 C1 C2 C3 175(2) . . . . ?
C5 C1 C2 C6 5(4) . . . . ?
C6 C2 C3 Np1 -124(3) . . . . ?
C6 C2 C3 C4 172.5(17) . . . . ?
C6 C2 C3 C7 -5(5) . . . . ?
C7 C3 C4 Np1 -119(2) . . . . ?
C7 C3 C4 P1 172.5(19) . . . . ?
C7 C3 C4 C8 -3(4) . . . . ?
C9 P2 C12 Np1 -66.0(7) . . . . ?
C9 P2 C12 C11 2.5(11) . . . . ?
C9 P2 C12 C16 176(2) . . . . ?
C9 C10 C11 Np1 66.3(18) . . . . ?
C9 C10 C11 C12 -1(3) . . . . ?
C9 C10 C11 C15 179.3(18) . . . . ?
C10 C11 C12 Np1 66.0(19) . . . . ?
C10 C11 C12 P2 -1(2) . . . . ?
C10 C11 C12 C16 -175(2) . . . . ?
C12 P2 C9 Np1 67.7(6) . . . . ?
C12 P2 C9 C10 -2.9(12) . . . . ?
C12 P2 C9 C13 -173(2) . . . . ?
C13 C9 C10 Np1 -119.1(17) . . . . ?
C13 C9 C10 C11 173(2) . . . . ?
C13 C9 C10 C14 5(3) . . . . ?
C14 C10 C11 Np1 -125(2) . . . . ?
C14 C10 C11 C12 167.6(17) . . . . ?
C14 C10 C11 C15 -13(4) . . . . ?
C15 C11 C12 Np1 -113.9(19) . . . . ?
C15 C11 C12 P2 178.6(17) . . . . ?
C15 C11 C12 C16 5(3) . . . . ?
C17 C18 C23 K1 107.8(11) . . . . ?
C17 C18 C23 C22 174.7(13) . . . . ?
C17 C18 C19 K1 -107.7(12) . . . . ?
C17 C18 C19 C20 -174.5(14) . . . . ?
C18 C23 C22 K1 -67.1(5) . . . . ?
C18 C23 C22 C21 0.0 . . . . ?
C23 C18 C19 K1 66.8(4) . . . . ?
C23 C18 C19 C20 0.0 . . . . ?
C23 C22 C21 K1 -67.3(4) . . . . ?
C23 C22 C21 C20 0.0 . . . . ?
C22 C21 C20 K1 -67.2(4) . . . . ?
C22 C21 C20 C19 0.0 . . . . ?
C21 C20 C19 K1 -67.0(4) . . . . ?
C21 C20 C19 C18 0.0 . . . . ?
C19 C18 C23 K1 -66.9(4) . . . . ?
C19 C18 C23 C22 0.0 . . . . ?
C24 C25 C26 K1 -115.3(11) . . . . ?
C24 C25 C26 C27 -179.3(12) . . . . ?
C24 C25 C30 K1 114.7(11) . . . . ?
C24 C25 C30 C29 179.3(13) . . . . ?
C25 C26 C27 K1 66.8(5) . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C25 C30 K1 -64.6(4) . . . . ?
C26 C25 C30 C29 0.0 . . . . ?
C26 C27 C28 K1 70.3(4) . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 K1 70.9(4) . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C29 C30 K1 68.0(4) . . . . ?
C28 C29 C30 C25 0.0 . . . . ?
C30 C25 C26 K1 64.0(4) . . . . ?
C30 C25 C26 C27 0.0 . . . . ?
C31A C32A C37A K1 107.0(12) . . . . ?
C31A C32A C37A C36A 179.3(13) . . . . ?
C31A C32A C33A K1 -108.6(11) . . . . ?
C31A C32A C33A C34A -179.3(13) . . . . ?
C32A C37A C36A K1 -69.9(6) . . . . ?
C32A C37A C36A C35A 0.0 . . . . ?
C37A C32A C33A K1 70.7(5) . . . . ?
C37A C32A C33A C34A 0.0 . . . . ?
C37A C36A C35A K1 -66.2(5) . . . . ?
C37A C36A C35A C34A 0.0 . . . . ?
C36A C35A C34A K1 -64.7(4) . . . . ?
C36A C35A C34A C33A 0.0 . . . . ?
C35A C34A C33A K1 -66.9(6) . . . . ?
C35A C34A C33A C32A 0.0 . . . . ?
C33A C32A C37A K1 -72.3(4) . . . . ?
C33A C32A C37A C36A 0.0 . . . . ?
C31B C32B C37B K1 106(3) . . . . ?
C31B C32B C37B C36B 177(3) . . . . ?
C31B C32B C33B K1 -107(3) . . . . ?
C31B C32B C33B C34B -177(3) . . . . ?
C32B C37B C36B K1 -68.6(12) . . . . ?
C32B C37B C36B C35B 0.0 . . . . ?
C37B C32B C33B K1 69.8(10) . . . . ?
C37B C32B C33B C34B 0.0 . . . . ?
C37B C36B C35B K1 -65.5(10) . . . . ?
C37B C36B C35B C34B 0.0 . . . . ?
C36B C35B C34B K1 -64.5(8) . . . . ?
C36B C35B C34B C33B 0.0 . . . . ?
C35B C34B C33B K1 -66.5(12) . . . . ?
C35B C34B C33B C32B 0.0 . . . . ?
C33B C32B C37B K1 -70.9(8) . . . . ?
C33B C32B C37B C36B 0.0 . . . . ?


_olex2_exptl_crystal_mounting_method 
'From a glass microfibre into a quartz capillary, then sealed at both ends using capillary wax. The outside was then coated with Hard As Nails(TM) clear polish to provide shatter resistance.'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.54797
2 0.45203

_vrf_PLAT342_ms0681              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02375 Ang.  
RESPONSE: There is a large amount of residual noise in the electron density map. 
This is likely due to contributions to intensities from the capillary used to 
enclose the sample. The validity of the model is not impinged by the low bond 
precision.
;
####################################################################### 
# 
# 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_rcapg3
_database_code_depnum_ccdc_archive 'CCDC 2193341'
loop_
_audit_author_name
_audit_author_address
'George Whitehead'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2022-07-28 deposited with the CCDC.	2022-10-28 downloaded from the CCDC.
;

_manchester_internal_validation_user GFSW

_refine_special_details          
'Disordered toluene was modelled as disordered over two positions. Disordered toluene phenyl moieties were refined ideally and methyl group refined to have similar 1,2- and 1,3- bond distances. Strong similar neighbour atomic displacement parameter and rigid bond restraints were applied to the disordered species on account of the close overlap of disordered species.'

_audit_creation_date             2022-07-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
conrad.goodwin@manchester.ac.uk
george.whitehead@manchester.ac.uk
bscott@lanl.gov
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H38 Ce K P2, C7 H8'
_chemical_formula_sum            'C37 H46 Ce K P2'
_chemical_formula_weight         731.90
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Ce Ce -1.8482 9.6596 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   23.4368(2)
_cell_length_b                   10.04890(10)
_cell_length_c                   14.85740(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3499.13(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25897
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      75.5360
_cell_measurement_theta_min      2.9830
_shelx_estimated_absorpt_T_max   0.301
_shelx_estimated_absorpt_T_min   0.151
_exptl_absorpt_coefficient_mu    12.142
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.06135
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.54a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1500
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-8 5 -4 0.0972
-7 5 5 0.1375
1 1 10 0.1406
8 -4 5 0.1508
7 -5 -5 0.1155
-12 -4 0 0.0650
12 4 0 0.0577
-8 -2 8 0.1202
0 -1 -10 0.1632
-10 -4 -5 0.1175
-2 -6 -4 0.1039
-2 -6 4 0.1220
2 6 -3 0.0944
-14 2 -4 0.0896
-11 2 5 0.1234
13 -1 -5 0.1136
-8 -6 -2 0.0839
-8 -5 3 0.0996
-5 -3 8 0.1230

_exptl_crystal_preparation       'By MC.'
_exptl_crystal_recrystallization_method 'From toluene.'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            32686
_diffrn_reflns_point_group_measured_fraction_full 0.799
_diffrn_reflns_point_group_measured_fraction_max 0.774
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.806
_diffrn_reflns_theta_min         3.772
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00 -57.00   0.50    1.00    --    5.00 -11.00-170.00   54
  2  ω    -64.00  18.00   0.50    1.00    --  -44.02 -11.00-170.00  164
  3  ω    -94.00 -62.00   0.50    2.00    -- -107.20  11.00   2.00   64
  4  ω    -53.00 -18.00   0.50    2.00    -- -107.20  11.00   2.00   70
  5  ω   -123.00 -97.00   0.50    2.00    -- -107.20  11.00   2.00   52
  6  ω    -26.00  44.00   0.50    1.00    --    5.00  57.00-180.00  140
  7  ω    -75.00  31.00   0.50    1.00    --  -44.02  57.00  60.00  212
  8  ω    -74.00  26.00   0.50    1.00    --  -44.02  57.00-180.00  200
  9  ω    -71.00 -46.00   0.50    1.00    --  -46.18 -11.00-170.00   50
 10  ω    -74.00 -23.00   0.50    2.00    -- -107.20  76.00 -30.00  102
 11  ω    -88.00 -19.00   0.50    2.00    -- -107.20  76.00  30.00  138
 12  ω   -125.00 -97.00   0.50    2.00    -- -107.20  72.00 160.86   56
 13  ω   -148.00 -18.00   0.50    2.00    -- -107.20  37.00 -30.00  260
 14  ω   -127.00-101.00   0.50    2.00    -- -107.20  76.00 -30.00   52
 15  ω    -72.00 -19.00   0.50    2.00    -- -107.20  76.00 120.00  106
 16  ω   -147.00 -77.00   0.50    2.00    -- -107.20  37.00 150.00  140
 17  ω    -43.00 -18.00   0.50    2.00    -- -107.20  37.00 150.00   50
 18  ω   -145.00 -19.00   0.50    2.00    -- -107.20  76.00 150.00  252
 19  ω   -140.00-114.00   0.50    2.00    -- -107.20  57.00 120.00   52
 20  ω    -44.00 -19.00   0.50    2.00    -- -107.20  76.00-150.00   50
 21  ω    -49.00 -19.00   0.50    2.00    -- -107.20  76.00-120.00   60
 22  ω   -145.00 -81.00   0.50    2.00    -- -107.20  76.00-150.00  128
 23  ω   -174.00-148.00   0.50    2.00    -- -107.20 -57.00 120.00   52
 24  ω   -102.00 -76.00   0.50    2.00    -- -107.20 -57.00 120.00   52
 25  ω    -68.00 -25.00   0.50    2.00    -- -107.20  57.00 120.00   86
 26  ω    -53.00 -22.00   0.50    2.00    -- -107.20  72.00 160.86   62
 27  ω   -133.00-108.00   0.50    2.00    -- -107.20  57.00-180.00   50
 28  ω   -117.00 -92.00   0.50    2.00    -- -107.20  76.00  90.00   50
 29  ω   -193.00-127.00   0.50    2.00    -- -107.20 -11.00-170.00  132
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.505
_reflns_Friedel_fraction_full    0.580
_reflns_Friedel_fraction_max     0.541
_reflns_number_gt                5580
_reflns_number_total             5642
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.036
_refine_diff_density_min         -1.411
_refine_diff_density_rms         0.157
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.282(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5642
_refine_ls_number_restraints     321
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      1.145
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1147P)²+2.7710P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1509
_refine_ls_wR_factor_ref         0.1511

_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.71827
 0.28173
2. Restrained distances
 C31A-C32A
 1.54 with sigma of 0.02
 C31B-C32B
 1.54 with sigma of 0.02
 C17-C18
 1.43 with sigma of 0.02
 C24-C25
 1.54 with sigma of 0.02
 C37A-C31A \\sim C31A-C33A
 with sigma of 0.02
 C37B-C31B \\sim C31B-C33B
 with sigma of 0.02
 C23-C17 \\sim C17-C19
 with sigma of 0.02
 C30-C24 \\sim C24-C26
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C31A \\sim C32A \\sim C37A \\sim C36A \\sim C35A \\sim C34A \\sim C33A \\sim
C31B \\sim C32B \\sim C37B \\sim C36B \\sim C35B \\sim C34B \\sim C33B: within
2A with sigma of 0.02 and sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 C31A, C32A, C37A, C36A, C35A, C34A, C33A, C31B, C32B, C37B, C36B, C35B, C34B,
 C33B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(C31B)=Sof(H31D)=Sof(H31E)=Sof(H31F)=Sof(C32B)=Sof(C37B)=Sof(H37B)=
 Sof(C36B)=Sof(H36B)=Sof(C35B)=Sof(H35B)=Sof(C34B)=Sof(H34B)=Sof(C33B)=
 Sof(H33B)=1-FVAR(1)
 Sof(C31A)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C32A)=Sof(C37A)=Sof(H37A)=
 Sof(C36A)=Sof(H36A)=Sof(C35A)=Sof(H35A)=Sof(C34A)=Sof(H34A)=Sof(C33A)=
 Sof(H33A)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C24(H24A,H24B)
6.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C30(H30), C29(H29),
 C28(H28), C27(H27), C26(H26), C37A(H37A), C36A(H36A), C35A(H35A), C34A(H34A),
 C33A(H33A), C37B(H37B), C36B(H36B), C35B(H35B), C34B(H34B), C33B(H33B)
6.c Fitted hexagon refined as free rotating group:
 C18(C19,C20,C21,C22,C23), C25(C30,C29,C28,C27,C26), C32A(C37A,C36A,C35A,C34A,
 C33A), C32B(C37B,C36B,C35B,C34B,C33B)
6.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C13(H13A,
 H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C),
 C31A(H31A,H31B,H31C), C31B(H31D,H31E,H31F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Ce1 Ce 0.39954(2) 0.68427(3) 0.49329(7) 0.01486(17) Uani 1 1 d . . . . .
K1 K 0.22090(6) 0.53100(15) 0.49768(15) 0.0300(3) Uani 1 1 d . . . . .
P1 P 0.52239(6) 0.76311(14) 0.49054(19) 0.0230(4) Uani 1 1 d . . . . .
P2 P 0.35111(8) 0.40719(16) 0.47463(17) 0.0294(6) Uani 1 1 d . . . . .
C1 C 0.4846(3) 0.8418(9) 0.4037(6) 0.0202(16) Uani 1 1 d . . . . .
C2 C 0.4476(4) 0.9424(8) 0.4364(6) 0.0197(16) Uani 1 1 d . . . . .
C3 C 0.4481(4) 0.9504(7) 0.5330(6) 0.0196(17) Uani 1 1 d . . . . .
C4 C 0.4854(3) 0.8574(8) 0.5720(6) 0.0201(15) Uani 1 1 d . . . . .
C5 C 0.4935(5) 0.8142(8) 0.3045(8) 0.031(2) Uani 1 1 d . . . . .
H5A H 0.457043 0.789834 0.276846 0.047 Uiso 1 1 calc R U . . .
H5B H 0.520706 0.740889 0.297366 0.047 Uiso 1 1 calc R U . . .
H5C H 0.508624 0.894160 0.275179 0.047 Uiso 1 1 calc R U . . .
C6 C 0.4172(4) 1.0422(8) 0.3779(7) 0.028(2) Uani 1 1 d . . . . .
H6A H 0.379655 1.061756 0.403623 0.042 Uiso 1 1 calc R U . . .
H6B H 0.412577 1.005602 0.317236 0.042 Uiso 1 1 calc R U . . .
H6C H 0.439743 1.124307 0.374852 0.042 Uiso 1 1 calc R U . . .
C7 C 0.4158(5) 1.0552(9) 0.5826(8) 0.030(2) Uani 1 1 d . . . . .
H7A H 0.415989 1.034825 0.647095 0.045 Uiso 1 1 calc R U . . .
H7B H 0.376364 1.057673 0.560746 0.045 Uiso 1 1 calc R U . . .
H7C H 0.433820 1.141946 0.572519 0.045 Uiso 1 1 calc R U . . .
C8 C 0.4963(5) 0.8456(11) 0.6701(7) 0.033(2) Uani 1 1 d . . . . .
H8A H 0.514796 0.760223 0.682679 0.049 Uiso 1 1 calc R U . . .
H8B H 0.460010 0.850514 0.702780 0.049 Uiso 1 1 calc R U . . .
H8C H 0.521197 0.918450 0.689558 0.049 Uiso 1 1 calc R U . . .
C9 C 0.4003(4) 0.4169(11) 0.5648(9) 0.032(3) Uani 1 1 d . . . . .
C10 C 0.4561(4) 0.4358(8) 0.5361(7) 0.0251(19) Uani 1 1 d . . . . .
C11 C 0.4599(4) 0.4438(8) 0.4397(7) 0.0253(19) Uani 1 1 d . . . . .
C12 C 0.4064(4) 0.4339(10) 0.3979(8) 0.026(2) Uani 1 1 d . . . . .
C13 C 0.3840(5) 0.3850(10) 0.6608(8) 0.041(2) Uani 1 1 d . . . . .
H13A H 0.342596 0.372812 0.664762 0.061 Uiso 1 1 calc R U . . .
H13B H 0.395622 0.458361 0.700224 0.061 Uiso 1 1 calc R U . . .
H13C H 0.403226 0.303009 0.679785 0.061 Uiso 1 1 calc R U . . .
C14 C 0.5065(5) 0.4341(10) 0.5979(8) 0.037(2) Uani 1 1 d . . . . .
H14A H 0.499680 0.495201 0.648223 0.055 Uiso 1 1 calc R U . . .
H14B H 0.540593 0.462215 0.564922 0.055 Uiso 1 1 calc R U . . .
H14C H 0.512092 0.343789 0.621181 0.055 Uiso 1 1 calc R U . . .
C15 C 0.5146(5) 0.4483(10) 0.3878(8) 0.036(2) Uani 1 1 d . . . . .
H15A H 0.542987 0.499264 0.421733 0.054 Uiso 1 1 calc R U . . .
H15B H 0.507935 0.491097 0.329460 0.054 Uiso 1 1 calc R U . . .
H15C H 0.528561 0.357507 0.378240 0.054 Uiso 1 1 calc R U . . .
C16 C 0.4001(4) 0.4354(13) 0.2956(9) 0.041(3) Uani 1 1 d . . . . .
H16A H 0.410453 0.523520 0.272503 0.061 Uiso 1 1 calc R U . . .
H16B H 0.360511 0.415401 0.279417 0.061 Uiso 1 1 calc R U . . .
H16C H 0.425401 0.368207 0.269156 0.061 Uiso 1 1 calc R U . . .
C17 C 0.3317(4) 0.7609(9) 0.3632(7) 0.034(2) Uani 1 1 d D . . . .
H17A H 0.331237 0.859299 0.366505 0.041 Uiso 1 1 calc R U . . .
H17B H 0.352110 0.738448 0.306857 0.041 Uiso 1 1 calc R U . . .
C18 C 0.27138(18) 0.7215(6) 0.3472(4) 0.0313(19) Uani 1 1 d DG . . . .
C19 C 0.2278(2) 0.7995(5) 0.3824(4) 0.033(2) Uani 1 1 d DG . . . .
H19 H 0.236663 0.879345 0.413717 0.040 Uiso 1 1 calc R U . . .
C20 C 0.1713(2) 0.7609(6) 0.3718(5) 0.040(2) Uani 1 1 d G . . . .
H20 H 0.141476 0.814210 0.395875 0.048 Uiso 1 1 calc R U . . .
C21 C 0.15829(18) 0.6441(7) 0.3260(5) 0.041(2) Uani 1 1 d G . . . .
H21 H 0.119647 0.617659 0.318759 0.050 Uiso 1 1 calc R U . . .
C22 C 0.2019(2) 0.5660(6) 0.2908(4) 0.037(2) Uani 1 1 d G . . . .
H22 H 0.193006 0.486240 0.259486 0.045 Uiso 1 1 calc R U . . .
C23 C 0.2584(2) 0.6047(6) 0.3014(4) 0.0321(19) Uani 1 1 d DG . . . .
H23 H 0.288194 0.551372 0.277327 0.039 Uiso 1 1 calc R U . . .
C24 C 0.3543(3) 0.7348(8) 0.6517(7) 0.0297(19) Uani 1 1 d D . . . .
H24A H 0.373044 0.677491 0.697173 0.036 Uiso 1 1 calc R U . . .
H24B H 0.362617 0.828451 0.667745 0.036 Uiso 1 1 calc R U . . .
C25 C 0.29051(18) 0.7130(5) 0.6569(4) 0.0276(18) Uani 1 1 d DG . . . .
C30 C 0.2537(3) 0.8009(5) 0.6140(4) 0.035(2) Uani 1 1 d DG . . . .
H30 H 0.268574 0.874310 0.581240 0.043 Uiso 1 1 calc R U . . .
C29 C 0.1950(2) 0.7813(6) 0.6189(5) 0.044(2) Uani 1 1 d G . . . .
H29 H 0.169874 0.841366 0.589498 0.052 Uiso 1 1 calc R U . . .
C28 C 0.17325(18) 0.6739(7) 0.6667(6) 0.053(3) Uani 1 1 d G . . . .
H28 H 0.133181 0.660528 0.670089 0.064 Uiso 1 1 calc R U . . .
C27 C 0.2101(2) 0.5861(6) 0.7097(5) 0.038(2) Uani 1 1 d G . . . .
H27 H 0.195187 0.512633 0.742422 0.045 Uiso 1 1 calc R U . . .
C26 C 0.2687(2) 0.6056(5) 0.7048(4) 0.0299(18) Uani 1 1 d DG . . . .
H26 H 0.293887 0.545574 0.734165 0.036 Uiso 1 1 calc R U . . .
C31A C 0.0654(6) 0.3662(13) 0.4479(11) 0.042(3) Uani 0.661(12) 1 d D U P A 1
H31A H 0.056874 0.446816 0.482476 0.063 Uiso 0.661(12) 1 calc R U P A 1
H31B H 0.034295 0.301916 0.455481 0.063 Uiso 0.661(12) 1 calc R U P A 1
H31C H 0.069251 0.388889 0.384059 0.063 Uiso 0.661(12) 1 calc R U P A 1
C32A C 0.1204(3) 0.3059(8) 0.4813(6) 0.031(2) Uani 0.661(12) 1 d DG U P A 1
C37A C 0.1322(4) 0.3051(9) 0.5730(6) 0.033(3) Uani 0.661(12) 1 d DG U P A 1
H37A H 0.105528 0.341514 0.614361 0.040 Uiso 0.661(12) 1 calc R U P A 1
C36A C 0.1831(4) 0.2510(10) 0.6042(6) 0.040(3) Uani 0.661(12) 1 d G U P A 1
H36A H 0.191177 0.250418 0.666849 0.047 Uiso 0.661(12) 1 calc R U P A 1
C35A C 0.2221(3) 0.1977(9) 0.5437(8) 0.041(3) Uani 0.661(12) 1 d G U P A 1
H35A H 0.256914 0.160719 0.565008 0.049 Uiso 0.661(12) 1 calc R U P A 1
C34A C 0.2103(4) 0.1985(8) 0.4520(8) 0.041(3) Uani 0.661(12) 1 d G U P A 1
H34A H 0.237002 0.162115 0.410678 0.049 Uiso 0.661(12) 1 calc R U P A 1
C33A C 0.1594(4) 0.2526(9) 0.4208(6) 0.035(3) Uani 0.661(12) 1 d DG U P A 1
H33A H 0.151352 0.253211 0.358188 0.042 Uiso 0.661(12) 1 calc R U P A 1
C31B C 0.2386(11) 0.144(2) 0.5314(18) 0.042(5) Uani 0.339(12) 1 d D U P A 2
H31D H 0.263821 0.186788 0.575202 0.063 Uiso 0.339(12) 1 calc R U P A 2
H31E H 0.259333 0.129907 0.474843 0.063 Uiso 0.339(12) 1 calc R U P A 2
H31F H 0.226126 0.057348 0.555154 0.063 Uiso 0.339(12) 1 calc R U P A 2
C32B C 0.1869(6) 0.2313(16) 0.5144(11) 0.035(3) Uani 0.339(12) 1 d DG U P A 2
C37B C 0.1694(8) 0.2559(19) 0.4266(10) 0.036(4) Uani 0.339(12) 1 d DG U P A 2
H37B H 0.189843 0.218222 0.377589 0.043 Uiso 0.339(12) 1 calc R U P A 2
C36B C 0.1220(8) 0.3357(19) 0.4104(12) 0.039(4) Uani 0.339(12) 1 d G U P A 2
H36B H 0.110121 0.352500 0.350342 0.047 Uiso 0.339(12) 1 calc R U P A 2
C35B C 0.0921(6) 0.3908(16) 0.4820(15) 0.035(4) Uani 0.339(12) 1 d G U P A 2
H35B H 0.059781 0.445352 0.470987 0.043 Uiso 0.339(12) 1 calc R U P A 2
C34B C 0.1096(7) 0.3662(18) 0.5699(13) 0.036(4) Uani 0.339(12) 1 d G U P A 2
H34B H 0.089161 0.403927 0.618880 0.043 Uiso 0.339(12) 1 calc R U P A 2
C33B C 0.1570(8) 0.2865(19) 0.5861(10) 0.032(4) Uani 0.339(12) 1 d DG U P A 2
H33B H 0.168882 0.269650 0.646129 0.039 Uiso 0.339(12) 1 calc R U P A 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
Ce1 P1 2.9863(14) . ?
Ce1 P2 3.0197(16) . ?
Ce1 C1 2.872(8) . ?
Ce1 C2 2.952(7) . ?
Ce1 C3 2.966(8) . ?
Ce1 C4 2.905(7) . ?
Ce1 C9 2.889(11) . ?
Ce1 C10 2.897(9) . ?
Ce1 C11 2.911(8) . ?
Ce1 C12 2.892(10) . ?
Ce1 C17 2.619(8) . ?
Ce1 C24 2.631(10) . ?
K1 P2 3.313(2) . ?
K1 C18 3.172(7) . ?
K1 C19 3.200(7) . ?
K1 C20 3.192(7) . ?
K1 C21 3.155(7) . ?
K1 C22 3.126(7) . ?
K1 C23 3.135(7) . ?
K1 C25 3.407(6) . ?
K1 C30 3.306(7) . ?
K1 C29 3.152(7) . ?
K1 C28 3.101(8) . ?
K1 C27 3.208(7) . ?
K1 C26 3.360(6) . ?
K1 C32A 3.275(8) . ?
K1 C37A 3.275(9) . ?
K1 C36A 3.348(10) . ?
K1 C35A 3.418(9) . ?
K1 C34A 3.418(9) . ?
K1 C33A 3.347(10) . ?
K1 C32B 3.125(17) . ?
K1 C37B 3.20(2) . ?
K1 C36B 3.30(2) . ?
K1 C35B 3.338(16) . ?
K1 C34B 3.271(18) . ?
K1 C33B 3.164(19) . ?
P1 C1 1.754(9) . ?
P1 C4 1.765(9) . ?
P2 C9 1.771(12) . ?
P2 C12 1.747(11) . ?
C1 C2 1.418(12) . ?
C1 C5 1.514(14) . ?
C2 C3 1.438(10) . ?
C2 C6 1.505(12) . ?
C3 C4 1.404(12) . ?
C3 C7 1.492(12) . ?
C4 C8 1.484(13) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.388(14) . ?
C9 C13 1.511(16) . ?
C10 C11 1.437(11) . ?
C10 C14 1.496(14) . ?
C11 C12 1.401(14) . ?
C11 C15 1.497(15) . ?
C12 C16 1.528(16) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.487(8) . ?
C18 C19 1.3900 . ?
C18 C23 1.3900 . ?
C19 H19 0.9500 . ?
C19 C20 1.3900 . ?
C20 H20 0.9500 . ?
C20 C21 1.3900 . ?
C21 H21 0.9500 . ?
C21 C22 1.3900 . ?
C22 H22 0.9500 . ?
C22 C23 1.3900 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.513(8) . ?
C25 C30 1.3900 . ?
C25 C26 1.3900 . ?
C30 H30 0.9500 . ?
C30 C29 1.3900 . ?
C29 H29 0.9500 . ?
C29 C28 1.3900 . ?
C28 H28 0.9500 . ?
C28 C27 1.3900 . ?
C27 H27 0.9500 . ?
C27 C26 1.3900 . ?
C26 H26 0.9500 . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C31A C32A 1.508(14) . ?
C32A C37A 1.3900 . ?
C32A C33A 1.3900 . ?
C37A H37A 0.9500 . ?
C37A C36A 1.3900 . ?
C36A H36A 0.9500 . ?
C36A C35A 1.3900 . ?
C35A H35A 0.9500 . ?
C35A C34A 1.3900 . ?
C34A H34A 0.9500 . ?
C34A C33A 1.3900 . ?
C33A H33A 0.9500 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C31B C32B 1.52(2) . ?
C32B C37B 1.3900 . ?
C32B C33B 1.3900 . ?
C37B H37B 0.9500 . ?
C37B C36B 1.3900 . ?
C36B H36B 0.9500 . ?
C36B C35B 1.3900 . ?
C35B H35B 0.9500 . ?
C35B C34B 1.3900 . ?
C34B H34B 0.9500 . ?
C34B C33B 1.3900 . ?
C33B H33B 0.9500 . ?

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
P1 Ce1 P2 127.29(5) . . ?
C1 Ce1 P1 34.77(17) . . ?
C1 Ce1 P2 136.59(19) . . ?
C1 Ce1 C2 28.1(2) . . ?
C1 Ce1 C3 47.8(3) . . ?
C1 Ce1 C4 51.4(2) . . ?
C1 Ce1 C9 132.7(2) . . ?
C1 Ce1 C10 105.0(3) . . ?
C1 Ce1 C11 89.6(3) . . ?
C1 Ce1 C12 102.3(3) . . ?
C2 Ce1 P1 52.78(17) . . ?
C2 Ce1 P2 158.1(2) . . ?
C2 Ce1 C3 28.1(2) . . ?
C3 Ce1 P1 52.65(17) . . ?
C3 Ce1 P2 173.74(19) . . ?
C4 Ce1 P1 34.83(17) . . ?
C4 Ce1 P2 148.15(17) . . ?
C4 Ce1 C2 47.5(3) . . ?
C4 Ce1 C3 27.6(2) . . ?
C4 Ce1 C11 105.7(3) . . ?
C9 Ce1 P1 104.21(18) . . ?
C9 Ce1 P2 34.8(2) . . ?
C9 Ce1 C2 156.9(3) . . ?
C9 Ce1 C3 139.7(3) . . ?
C9 Ce1 C4 113.8(3) . . ?
C9 Ce1 C10 27.8(3) . . ?
C9 Ce1 C11 47.6(3) . . ?
C9 Ce1 C12 51.0(3) . . ?
C10 Ce1 P1 77.92(19) . . ?
C10 Ce1 P2 52.94(19) . . ?
C10 Ce1 C2 130.2(2) . . ?
C10 Ce1 C3 123.9(3) . . ?
C10 Ce1 C4 96.4(3) . . ?
C10 Ce1 C11 28.6(2) . . ?
C11 Ce1 P1 75.4(2) . . ?
C11 Ce1 P2 52.5(2) . . ?
C11 Ce1 C2 117.8(3) . . ?
C11 Ce1 C3 128.1(3) . . ?
C12 Ce1 P1 99.80(19) . . ?
C12 Ce1 P2 34.3(2) . . ?
C12 Ce1 C2 127.1(3) . . ?
C12 Ce1 C3 149.4(3) . . ?
C12 Ce1 C4 132.8(2) . . ?
C12 Ce1 C10 48.1(3) . . ?
C12 Ce1 C11 27.9(3) . . ?
C17 Ce1 P1 119.8(2) . . ?
C17 Ce1 P2 88.58(19) . . ?
C17 Ce1 C1 85.2(3) . . ?
C17 Ce1 C2 76.2(3) . . ?
C17 Ce1 C3 96.6(3) . . ?
C17 Ce1 C4 122.8(2) . . ?
C17 Ce1 C9 123.3(3) . . ?
C17 Ce1 C10 133.9(3) . . ?
C17 Ce1 C11 109.7(3) . . ?
C17 Ce1 C12 85.9(3) . . ?
C17 Ce1 C24 111.0(4) . . ?
C24 Ce1 P1 110.45(18) . . ?
C24 Ce1 P2 96.23(17) . . ?
C24 Ce1 C1 126.0(2) . . ?
C24 Ce1 C2 103.9(2) . . ?
C24 Ce1 C3 78.6(2) . . ?
C24 Ce1 C4 78.7(2) . . ?
C24 Ce1 C9 81.5(3) . . ?
C24 Ce1 C10 98.9(3) . . ?
C24 Ce1 C11 126.9(3) . . ?
C24 Ce1 C12 129.0(3) . . ?
P2 K1 C25 80.35(10) . . ?
P2 K1 C26 82.61(11) . . ?
P2 K1 C36A 88.68(18) . . ?
P2 K1 C35A 69.20(14) . . ?
P2 K1 C34A 71.30(14) . . ?
P2 K1 C33A 92.71(16) . . ?
P2 K1 C35B 131.8(3) . . ?
C18 K1 P2 79.06(10) . . ?
C18 K1 C19 25.19(5) . . ?
C18 K1 C20 44.46(7) . . ?
C18 K1 C25 89.25(12) . . ?
C18 K1 C30 77.68(14) . . ?
C18 K1 C27 128.13(13) . . ?
C18 K1 C26 112.74(13) . . ?
C18 K1 C32A 129.3(2) . . ?
C18 K1 C37A 153.6(2) . . ?
C18 K1 C36A 159.9(2) . . ?
C18 K1 C35A 136.8(2) . . ?
C18 K1 C34A 118.5(2) . . ?
C18 K1 C33A 115.11(19) . . ?
C18 K1 C37B 115.5(3) . . ?
C18 K1 C36B 110.1(3) . . ?
C18 K1 C35B 122.9(4) . . ?
C18 K1 C34B 146.5(4) . . ?
C19 K1 P2 102.41(12) . . ?
C19 K1 C25 83.95(13) . . ?
C19 K1 C30 64.92(13) . . ?
C19 K1 C27 112.58(14) . . ?
C19 K1 C26 106.57(13) . . ?
C19 K1 C32A 125.38(19) . . ?
C19 K1 C37A 143.1(2) . . ?
C19 K1 C36A 167.2(2) . . ?
C19 K1 C35A 158.9(2) . . ?
C19 K1 C34A 136.2(2) . . ?
C19 K1 C33A 122.95(19) . . ?
C19 K1 C36B 109.1(3) . . ?
C19 K1 C35B 111.4(3) . . ?
C19 K1 C34B 130.0(4) . . ?
C20 K1 P2 123.16(12) . . ?
C20 K1 C19 25.12(5) . . ?
C20 K1 C25 101.12(15) . . ?
C20 K1 C30 78.30(14) . . ?
C20 K1 C27 114.94(15) . . ?
C20 K1 C26 119.79(14) . . ?
C20 K1 C32A 101.19(18) . . ?
C20 K1 C37A 118.1(2) . . ?
C20 K1 C36A 142.1(2) . . ?
C20 K1 C35A 146.0(2) . . ?
C20 K1 C34A 124.4(2) . . ?
C20 K1 C33A 104.4(2) . . ?
C20 K1 C37B 107.1(3) . . ?
C20 K1 C36B 86.8(3) . . ?
C20 K1 C35B 86.3(3) . . ?
C20 K1 C34B 105.5(4) . . ?
C21 K1 P2 118.70(13) . . ?
C21 K1 C18 52.13(8) . . ?
C21 K1 C19 44.52(7) . . ?
C21 K1 C20 25.30(5) . . ?
C21 K1 C25 126.22(15) . . ?
C21 K1 C30 103.59(15) . . ?
C21 K1 C27 134.03(16) . . ?
C21 K1 C26 144.62(15) . . ?
C21 K1 C32A 81.62(19) . . ?
C21 K1 C37A 103.3(2) . . ?
C21 K1 C36A 124.19(19) . . ?
C21 K1 C35A 121.2(2) . . ?
C21 K1 C34A 99.1(2) . . ?
C21 K1 C33A 79.9(2) . . ?
C21 K1 C37B 82.5(3) . . ?
C21 K1 C36B 64.5(3) . . ?
C21 K1 C35B 71.1(4) . . ?
C21 K1 C34B 94.4(4) . . ?
C21 K1 C33B 113.3(3) . . ?
C22 K1 P2 94.14(13) . . ?
C22 K1 C18 44.94(8) . . ?
C22 K1 C19 52.12(8) . . ?
C22 K1 C20 44.79(8) . . ?
C22 K1 C21 25.57(5) . . ?
C22 K1 C23 25.65(6) . . ?
C22 K1 C25 133.69(13) . . ?
C22 K1 C30 117.04(13) . . ?
C22 K1 C29 116.38(15) . . ?
C22 K1 C27 159.19(15) . . ?
C22 K1 C26 157.39(13) . . ?
C22 K1 C32A 84.4(2) . . ?
C22 K1 C37A 108.9(2) . . ?
C22 K1 C36A 121.45(19) . . ?
C22 K1 C35A 108.0(2) . . ?
C22 K1 C34A 84.5(2) . . ?
C22 K1 C33A 72.38(18) . . ?
C22 K1 C37B 73.6(3) . . ?
C22 K1 C36B 65.2(3) . . ?
C22 K1 C35B 81.4(4) . . ?
C22 K1 C34B 105.4(4) . . ?
C22 K1 C33B 115.3(3) . . ?
C23 K1 P2 74.59(11) . . ?
C23 K1 C18 25.46(5) . . ?
C23 K1 C19 44.66(8) . . ?
C23 K1 C20 52.13(8) . . ?
C23 K1 C21 45.01(8) . . ?
C23 K1 C25 112.64(13) . . ?
C23 K1 C30 103.13(14) . . ?
C23 K1 C29 113.37(16) . . ?
C23 K1 C27 153.49(13) . . ?
C23 K1 C26 134.90(13) . . ?
C23 K1 C32A 107.2(2) . . ?
C23 K1 C37A 131.3(2) . . ?
C23 K1 C36A 135.5(2) . . ?
C23 K1 C35A 114.5(2) . . ?
C23 K1 C34A 93.8(2) . . ?
C23 K1 C33A 90.05(19) . . ?
C23 K1 C37B 90.2(3) . . ?
C23 K1 C36B 88.4(3) . . ?
C23 K1 C35B 106.8(4) . . ?
C23 K1 C34B 130.4(4) . . ?
C23 K1 C33B 134.6(3) . . ?
C25 K1 C35A 112.5(2) . . ?
C25 K1 C34A 134.2(2) . . ?
C30 K1 P2 98.52(11) . . ?
C30 K1 C25 23.8 . . ?
C30 K1 C26 42.34(6) . . ?
C30 K1 C36A 120.3(2) . . ?
C30 K1 C35A 134.2(2) . . ?
C30 K1 C34A 157.3(2) . . ?
C30 K1 C33A 164.54(19) . . ?
C30 K1 C35B 126.3(3) . . ?
C29 K1 P2 122.40(12) . . ?
C29 K1 C18 89.58(16) . . ?
C29 K1 C19 69.05(15) . . ?
C29 K1 C20 71.76(14) . . ?
C29 K1 C21 94.87(16) . . ?
C29 K1 C25 42.85(7) . . ?
C29 K1 C30 24.71(5) . . ?
C29 K1 C27 44.47(8) . . ?
C29 K1 C26 50.42(7) . . ?
C29 K1 C32A 117.08(19) . . ?
C29 K1 C37A 103.65(19) . . ?
C29 K1 C36A 110.5(2) . . ?
C29 K1 C35A 132.0(3) . . ?
C29 K1 C34A 151.6(2) . . ?
C29 K1 C33A 141.2(2) . . ?
C29 K1 C37B 143.7(3) . . ?
C29 K1 C36B 124.3(3) . . ?
C29 K1 C35B 101.7(3) . . ?
C29 K1 C34B 93.6(3) . . ?
C29 K1 C33B 107.0(3) . . ?
C28 K1 P2 126.10(13) . . ?
C28 K1 C18 115.20(16) . . ?
C28 K1 C19 93.51(16) . . ?
C28 K1 C20 90.47(16) . . ?
C28 K1 C21 108.69(17) . . ?
C28 K1 C22 133.86(17) . . ?
C28 K1 C23 138.16(16) . . ?
C28 K1 C25 50.31(7) . . ?
C28 K1 C30 44.00(8) . . ?
C28 K1 C29 25.67(6) . . ?
C28 K1 C27 25.38(6) . . ?
C28 K1 C26 43.53(7) . . ?
C28 K1 C32A 96.94(19) . . ?
C28 K1 C37A 79.37(18) . . ?
C28 K1 C36A 84.9(2) . . ?
C28 K1 C35A 107.1(2) . . ?
C28 K1 C34A 126.0(2) . . ?
C28 K1 C33A 120.54(19) . . ?
C28 K1 C32B 106.8(3) . . ?
C28 K1 C37B 122.2(3) . . ?
C28 K1 C36B 109.9(4) . . ?
C28 K1 C35B 85.8(4) . . ?
C28 K1 C34B 71.4(3) . . ?
C28 K1 C33B 81.5(3) . . ?
C27 K1 P2 103.83(13) . . ?
C27 K1 C25 42.55(6) . . ?
C27 K1 C30 50.49(7) . . ?
C27 K1 C26 24.3 . . ?
C27 K1 C32A 97.76(19) . . ?
C27 K1 C37A 74.56(18) . . ?
C27 K1 C36A 70.1(2) . . ?
C27 K1 C35A 88.5(2) . . ?
C27 K1 C34A 111.0(2) . . ?
C27 K1 C33A 116.42(18) . . ?
C27 K1 C36B 115.6(3) . . ?
C27 K1 C35B 94.0(4) . . ?
C27 K1 C34B 72.7(4) . . ?
C26 K1 C25 23.7 . . ?
C26 K1 C35A 91.9(2) . . ?
C26 K1 C34A 115.1(2) . . ?
C32A K1 P2 113.30(13) . . ?
C32A K1 C25 140.1(2) . . ?
C32A K1 C30 140.57(19) . . ?
C32A K1 C26 117.5(2) . . ?
C32A K1 C37A 24.50(6) . . ?
C32A K1 C36A 42.62(8) . . ?
C32A K1 C35A 49.02(8) . . ?
C32A K1 C34A 42.10(8) . . ?
C32A K1 C33A 24.20(6) . . ?
C37A K1 P2 111.07(16) . . ?
C37A K1 C25 116.02(19) . . ?
C37A K1 C30 122.51(18) . . ?
C37A K1 C26 93.06(19) . . ?
C37A K1 C36A 24.20(7) . . ?
C37A K1 C35A 42.09(9) . . ?
C37A K1 C34A 49.02(8) . . ?
C37A K1 C33A 42.62(8) . . ?
C36A K1 C25 104.47(19) . . ?
C36A K1 C26 80.96(18) . . ?
C36A K1 C35A 23.68(6) . . ?
C36A K1 C34A 41.67(8) . . ?
C34A K1 C35A 23.46(5) . . ?
C33A K1 C25 153.09(19) . . ?
C33A K1 C26 129.98(19) . . ?
C33A K1 C36A 49.07(8) . . ?
C33A K1 C35A 41.67(8) . . ?
C33A K1 C34A 23.68(6) . . ?
C32B K1 P2 83.2(3) . . ?
C32B K1 C18 137.1(3) . . ?
C32B K1 C19 150.2(3) . . ?
C32B K1 C20 130.6(3) . . ?
C32B K1 C21 107.0(3) . . ?
C32B K1 C22 98.6(3) . . ?
C32B K1 C23 111.9(3) . . ?
C32B K1 C25 125.8(3) . . ?
C32B K1 C30 143.9(3) . . ?
C32B K1 C29 132.4(3) . . ?
C32B K1 C27 93.9(3) . . ?
C32B K1 C26 103.1(3) . . ?
C32B K1 C37B 25.37(14) . . ?
C32B K1 C36B 43.9(2) . . ?
C32B K1 C35B 50.82(16) . . ?
C32B K1 C34B 44.15(18) . . ?
C32B K1 C33B 25.53(13) . . ?
C37B K1 P2 89.4(3) . . ?
C37B K1 C19 124.9(3) . . ?
C37B K1 C25 151.0(3) . . ?
C37B K1 C30 165.9(3) . . ?
C37B K1 C27 116.4(3) . . ?
C37B K1 C26 128.4(3) . . ?
C37B K1 C36B 24.63(15) . . ?
C37B K1 C35B 43.17(18) . . ?
C37B K1 C34B 50.91(16) . . ?
C36B K1 P2 112.5(3) . . ?
C36B K1 C25 158.1(3) . . ?
C36B K1 C30 148.9(3) . . ?
C36B K1 C26 136.6(3) . . ?
C36B K1 C35B 24.16(12) . . ?
C35B K1 C25 135.1(4) . . ?
C35B K1 C26 117.3(4) . . ?
C34B K1 P2 125.3(3) . . ?
C34B K1 C25 115.2(4) . . ?
C34B K1 C30 115.4(3) . . ?
C34B K1 C26 94.5(4) . . ?
C34B K1 C36B 42.97(16) . . ?
C34B K1 C35B 24.25(11) . . ?
C33B K1 P2 100.8(3) . . ?
C33B K1 C18 159.7(3) . . ?
C33B K1 C19 154.3(4) . . ?
C33B K1 C20 129.2(4) . . ?
C33B K1 C25 110.8(3) . . ?
C33B K1 C30 122.0(3) . . ?
C33B K1 C27 71.9(3) . . ?
C33B K1 C26 87.2(3) . . ?
C33B K1 C37B 44.49(17) . . ?
C33B K1 C36B 50.88(16) . . ?
C33B K1 C35B 43.36(16) . . ?
C33B K1 C34B 24.88(14) . . ?
C1 P1 Ce1 69.1(3) . . ?
C1 P1 C4 90.8(3) . . ?
C4 P1 Ce1 70.1(2) . . ?
Ce1 P2 K1 89.46(5) . . ?
C9 P2 Ce1 68.6(4) . . ?
C9 P2 K1 120.1(4) . . ?
C12 P2 Ce1 68.9(3) . . ?
C12 P2 K1 133.9(3) . . ?
C12 P2 C9 90.1(4) . . ?
P1 C1 Ce1 76.2(3) . . ?
C2 C1 Ce1 79.1(5) . . ?
C2 C1 P1 112.2(7) . . ?
C2 C1 C5 123.3(8) . . ?
C5 C1 Ce1 116.5(5) . . ?
C5 C1 P1 124.3(7) . . ?
C1 C2 Ce1 72.8(4) . . ?
C1 C2 C3 112.1(8) . . ?
C1 C2 C6 124.5(8) . . ?
C3 C2 Ce1 76.5(5) . . ?
C3 C2 C6 122.9(9) . . ?
C6 C2 Ce1 124.8(6) . . ?
C2 C3 Ce1 75.4(5) . . ?
C2 C3 C7 121.9(9) . . ?
C4 C3 Ce1 73.7(4) . . ?
C4 C3 C2 112.4(8) . . ?
C4 C3 C7 125.6(9) . . ?
C7 C3 Ce1 122.6(6) . . ?
P1 C4 Ce1 75.1(3) . . ?
C3 C4 Ce1 78.6(5) . . ?
C3 C4 P1 112.3(7) . . ?
C3 C4 C8 124.4(8) . . ?
C8 C4 Ce1 117.8(6) . . ?
C8 C4 P1 123.1(7) . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
P2 C9 Ce1 76.6(4) . . ?
C10 C9 Ce1 76.4(6) . . ?
C10 C9 P2 112.8(9) . . ?
C10 C9 C13 123.9(10) . . ?
C13 C9 Ce1 122.9(7) . . ?
C13 C9 P2 122.5(8) . . ?
C9 C10 Ce1 75.8(6) . . ?
C9 C10 C11 111.9(10) . . ?
C9 C10 C14 123.5(10) . . ?
C11 C10 Ce1 76.2(5) . . ?
C11 C10 C14 124.3(11) . . ?
C14 C10 Ce1 120.4(6) . . ?
C10 C11 Ce1 75.2(5) . . ?
C10 C11 C15 124.6(10) . . ?
C12 C11 Ce1 75.3(5) . . ?
C12 C11 C10 112.5(10) . . ?
C12 C11 C15 122.7(10) . . ?
C15 C11 Ce1 122.1(6) . . ?
P2 C12 Ce1 76.8(4) . . ?
C11 C12 Ce1 76.8(5) . . ?
C11 C12 P2 112.7(8) . . ?
C11 C12 C16 121.8(9) . . ?
C16 C12 Ce1 118.3(7) . . ?
C16 C12 P2 125.4(7) . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Ce1 C17 H17A 105.3 . . ?
Ce1 C17 H17B 105.3 . . ?
H17A C17 H17B 106.0 . . ?
C18 C17 Ce1 128.1(6) . . ?
C18 C17 H17A 105.3 . . ?
C18 C17 H17B 105.3 . . ?
C17 C18 K1 113.7(5) . . ?
C19 C18 K1 78.5(2) . . ?
C19 C18 C17 119.2(5) . . ?
C19 C18 C23 120.0 . . ?
C23 C18 K1 75.8(2) . . ?
C23 C18 C17 120.7(5) . . ?
K1 C19 H19 117.4 . . ?
C18 C19 K1 76.3(2) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 K1 77.1(2) . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
K1 C20 H20 117.1 . . ?
C19 C20 K1 77.8(2) . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0 . . ?
C21 C20 K1 75.9(2) . . ?
C21 C20 H20 120.0 . . ?
K1 C21 H21 115.7 . . ?
C20 C21 K1 78.8(2) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 K1 76.1(2) . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.0 . . ?
K1 C22 H22 114.7 . . ?
C21 C22 K1 78.4(2) . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C23 C22 K1 77.5(2) . . ?
C23 C22 H22 120.0 . . ?
K1 C23 H23 115.0 . . ?
C18 C23 K1 78.8(2) . . ?
C18 C23 H23 120.0 . . ?
C22 C23 K1 76.8(2) . . ?
C22 C23 C18 120.0 . . ?
C22 C23 H23 120.0 . . ?
Ce1 C24 H24A 108.6 . . ?
Ce1 C24 H24B 108.6 . . ?
H24A C24 H24B 107.6 . . ?
C25 C24 Ce1 114.6(6) . . ?
C25 C24 H24A 108.6 . . ?
C25 C24 H24B 108.6 . . ?
C24 C25 K1 121.0(5) . . ?
C30 C25 K1 74.0(2) . . ?
C30 C25 C24 119.9(5) . . ?
C30 C25 C26 120.0 . . ?
C26 C25 K1 76.3(2) . . ?
C26 C25 C24 120.1(5) . . ?
K1 C30 H30 117.1 . . ?
C25 C30 K1 82.1(2) . . ?
C25 C30 H30 120.0 . . ?
C25 C30 C29 120.0 . . ?
C29 C30 K1 71.4(2) . . ?
C29 C30 H30 120.0 . . ?
K1 C29 H29 111.3 . . ?
C30 C29 K1 83.9(2) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 K1 75.1(2) . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
K1 C28 H28 109.4 . . ?
C29 C28 K1 79.2(2) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 K1 81.6(2) . . ?
C27 C28 C29 120.0 . . ?
C27 C28 H28 120.0 . . ?
K1 C27 H27 113.4 . . ?
C28 C27 K1 73.0(2) . . ?
C28 C27 H27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C26 C27 K1 84.0(2) . . ?
C26 C27 H27 120.0 . . ?
K1 C26 H26 119.1 . . ?
C25 C26 K1 80.0(2) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 K1 71.7(2) . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26 120.0 . . ?
H31A C31A H31B 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C32A C31A H31A 109.5 . . ?
C32A C31A H31B 109.5 . . ?
C32A C31A H31C 109.5 . . ?
C31A C32A K1 111.2(7) . . ?
C37A C32A K1 77.8(3) . . ?
C37A C32A C31A 119.7(7) . . ?
C37A C32A C33A 120.0 . . ?
C33A C32A K1 80.8(3) . . ?
C33A C32A C31A 120.3(7) . . ?
K1 C37A H37A 111.8 . . ?
C32A C37A K1 77.7(3) . . ?
C32A C37A H37A 120.0 . . ?
C36A C37A K1 80.8(3) . . ?
C36A C37A C32A 120.0 . . ?
C36A C37A H37A 120.0 . . ?
K1 C36A H36A 114.5 . . ?
C37A C36A K1 75.0(3) . . ?
C37A C36A H36A 120.0 . . ?
C35A C36A K1 81.0(3) . . ?
C35A C36A C37A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
K1 C35A H35A 117.2 . . ?
C36A C35A K1 75.3(3) . . ?
C36A C35A H35A 120.0 . . ?
C34A C35A K1 78.3(3) . . ?
C34A C35A C36A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
K1 C34A H34A 117.2 . . ?
C35A C34A K1 78.3(3) . . ?
C35A C34A H34A 120.0 . . ?
C35A C34A C33A 120.0 . . ?
C33A C34A K1 75.3(3) . . ?
C33A C34A H34A 120.0 . . ?
K1 C33A H33A 114.5 . . ?
C32A C33A K1 75.0(3) . . ?
C32A C33A H33A 120.0 . . ?
C34A C33A K1 81.0(3) . . ?
C34A C33A C32A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
H31D C31B H31E 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C32B C31B H31D 109.5 . . ?
C32B C31B H31E 109.5 . . ?
C32B C31B H31F 109.5 . . ?
C31B C32B K1 111.6(13) . . ?
C37B C32B K1 80.2(7) . . ?
C37B C32B C31B 119.6(9) . . ?
C37B C32B C33B 120.0 . . ?
C33B C32B K1 78.8(7) . . ?
C33B C32B C31B 120.4(9) . . ?
K1 C37B H37B 114.1 . . ?
C32B C37B K1 74.5(7) . . ?
C32B C37B H37B 120.0 . . ?
C32B C37B C36B 120.0 . . ?
C36B C37B K1 82.0(5) . . ?
C36B C37B H37B 120.0 . . ?
K1 C36B H36B 118.0 . . ?
C37B C36B K1 73.4(5) . . ?
C37B C36B H36B 120.0 . . ?
C37B C36B C35B 120.0 . . ?
C35B C36B K1 79.4(6) . . ?
C35B C36B H36B 120.0 . . ?
K1 C35B H35B 119.4 . . ?
C36B C35B K1 76.5(7) . . ?
C36B C35B H35B 120.0 . . ?
C34B C35B K1 75.2(7) . . ?
C34B C35B C36B 120.0 . . ?
C34B C35B H35B 120.0 . . ?
K1 C34B H34B 116.8 . . ?
C35B C34B K1 80.6(7) . . ?
C35B C34B H34B 120.0 . . ?
C35B C34B C33B 120.0 . . ?
C33B C34B K1 73.3(5) . . ?
C33B C34B H34B 120.0 . . ?
K1 C33B H33B 112.9 . . ?
C32B C33B K1 75.7(7) . . ?
C32B C33B H33B 120.0 . . ?
C34B C33B K1 81.9(5) . . ?
C34B C33B C32B 120.0 . . ?
C34B C33B H33B 120.0 . . ?

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
Ce1 P1 C1 C2 71.8(6) . . . . ?
Ce1 P1 C1 C5 -112.9(7) . . . . ?
Ce1 P1 C4 C3 -70.7(6) . . . . ?
Ce1 P1 C4 C8 113.8(7) . . . . ?
Ce1 P2 C9 C10 -68.8(7) . . . . ?
Ce1 P2 C9 C13 120.7(9) . . . . ?
Ce1 P2 C12 C11 69.4(6) . . . . ?
Ce1 P2 C12 C16 -115.5(9) . . . . ?
Ce1 C1 C2 C3 67.1(7) . . . . ?
Ce1 C1 C2 C6 -120.8(8) . . . . ?
Ce1 C2 C3 C4 65.2(7) . . . . ?
Ce1 C2 C3 C7 -119.6(9) . . . . ?
Ce1 C3 C4 P1 68.5(4) . . . . ?
Ce1 C3 C4 C8 -116.1(8) . . . . ?
Ce1 C9 C10 C11 -68.5(7) . . . . ?
Ce1 C9 C10 C14 117.2(9) . . . . ?
Ce1 C10 C11 C12 -66.8(7) . . . . ?
Ce1 C10 C11 C15 119.0(9) . . . . ?
Ce1 C11 C12 P2 -69.4(5) . . . . ?
Ce1 C11 C12 C16 115.2(9) . . . . ?
Ce1 C17 C18 K1 2.9(8) . . . . ?
Ce1 C17 C18 C19 92.8(7) . . . . ?
Ce1 C17 C18 C23 -84.1(8) . . . . ?
Ce1 C24 C25 K1 16.7(6) . . . . ?
Ce1 C24 C25 C30 -71.9(6) . . . . ?
Ce1 C24 C25 C26 108.3(6) . . . . ?
K1 P2 C9 Ce1 -76.2(3) . . . . ?
K1 P2 C9 C10 -145.0(6) . . . . ?
K1 P2 C9 C13 44.5(10) . . . . ?
K1 P2 C12 Ce1 67.3(4) . . . . ?
K1 P2 C12 C11 136.6(5) . . . . ?
K1 P2 C12 C16 -48.2(10) . . . . ?
K1 C18 C19 C20 -66.0(2) . . . . ?
K1 C18 C23 C22 67.5(2) . . . . ?
K1 C19 C20 C21 -65.6(2) . . . . ?
K1 C20 C21 C22 -66.6(2) . . . . ?
K1 C21 C22 C23 -68.1(2) . . . . ?
K1 C22 C23 C18 -68.5(2) . . . . ?
K1 C25 C30 C29 63.2(2) . . . . ?
K1 C25 C26 C27 -62.1(2) . . . . ?
K1 C30 C29 C28 68.9(2) . . . . ?
K1 C29 C28 C27 73.7(2) . . . . ?
K1 C28 C27 C26 72.3(2) . . . . ?
K1 C27 C26 C25 66.4(2) . . . . ?
K1 C32A C37A C36A -71.7(3) . . . . ?
K1 C32A C33A C34A 70.0(3) . . . . ?
K1 C37A C36A C35A -70.0(3) . . . . ?
K1 C36A C35A C34A -66.8(3) . . . . ?
K1 C35A C34A C33A -65.2(3) . . . . ?
K1 C34A C33A C32A -66.8(3) . . . . ?
K1 C32B C37B C36B -70.8(6) . . . . ?
K1 C32B C33B C34B 71.6(6) . . . . ?
K1 C37B C36B C35B -66.8(7) . . . . ?
K1 C36B C35B C34B -63.7(6) . . . . ?
K1 C35B C34B C33B -64.3(6) . . . . ?
K1 C34B C33B C32B -68.2(7) . . . . ?
P1 C1 C2 Ce1 -70.0(4) . . . . ?
P1 C1 C2 C3 -2.9(10) . . . . ?
P1 C1 C2 C6 169.2(7) . . . . ?
P2 C9 C10 Ce1 68.9(6) . . . . ?
P2 C9 C10 C11 0.4(11) . . . . ?
P2 C9 C10 C14 -173.8(7) . . . . ?
C1 P1 C4 Ce1 67.3(3) . . . . ?
C1 P1 C4 C3 -3.4(6) . . . . ?
C1 P1 C4 C8 -178.9(8) . . . . ?
C1 C2 C3 Ce1 -64.8(7) . . . . ?
C1 C2 C3 C4 0.3(12) . . . . ?
C1 C2 C3 C7 175.6(7) . . . . ?
C2 C3 C4 Ce1 -66.2(7) . . . . ?
C2 C3 C4 P1 2.4(10) . . . . ?
C2 C3 C4 C8 177.8(8) . . . . ?
C4 P1 C1 Ce1 -68.2(3) . . . . ?
C4 P1 C1 C2 3.6(6) . . . . ?
C4 P1 C1 C5 178.9(8) . . . . ?
C5 C1 C2 Ce1 114.7(8) . . . . ?
C5 C1 C2 C3 -178.3(8) . . . . ?
C5 C1 C2 C6 -6.1(13) . . . . ?
C6 C2 C3 Ce1 122.9(9) . . . . ?
C6 C2 C3 C4 -171.9(7) . . . . ?
C6 C2 C3 C7 3.3(16) . . . . ?
C7 C3 C4 Ce1 118.8(9) . . . . ?
C7 C3 C4 P1 -172.6(7) . . . . ?
C7 C3 C4 C8 2.8(14) . . . . ?
C9 P2 C12 Ce1 -66.9(4) . . . . ?
C9 P2 C12 C11 2.5(6) . . . . ?
C9 P2 C12 C16 177.6(10) . . . . ?
C9 C10 C11 Ce1 68.2(7) . . . . ?
C9 C10 C11 C12 1.4(13) . . . . ?
C9 C10 C11 C15 -172.7(8) . . . . ?
C10 C11 C12 Ce1 66.7(7) . . . . ?
C10 C11 C12 P2 -2.7(10) . . . . ?
C10 C11 C12 C16 -178.0(9) . . . . ?
C12 P2 C9 Ce1 67.2(3) . . . . ?
C12 P2 C9 C10 -1.6(7) . . . . ?
C12 P2 C9 C13 -172.1(10) . . . . ?
C13 C9 C10 Ce1 -120.7(10) . . . . ?
C13 C9 C10 C11 170.8(9) . . . . ?
C13 C9 C10 C14 -3.5(16) . . . . ?
C14 C10 C11 Ce1 -117.5(9) . . . . ?
C14 C10 C11 C12 175.6(8) . . . . ?
C14 C10 C11 C15 1.5(16) . . . . ?
C15 C11 C12 Ce1 -119.0(8) . . . . ?
C15 C11 C12 P2 171.6(7) . . . . ?
C15 C11 C12 C16 -3.8(14) . . . . ?
C17 C18 C19 K1 -110.9(6) . . . . ?
C17 C18 C19 C20 -176.9(7) . . . . ?
C17 C18 C23 K1 109.4(6) . . . . ?
C17 C18 C23 C22 176.9(7) . . . . ?
C18 C19 C20 K1 65.6(2) . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C19 C18 C23 K1 -67.5(2) . . . . ?
C19 C18 C23 C22 0.0 . . . . ?
C19 C20 C21 K1 66.6(2) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C21 C22 K1 68.1(2) . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 K1 68.5(2) . . . . ?
C21 C22 C23 C18 0.0 . . . . ?
C23 C18 C19 K1 66.0(2) . . . . ?
C23 C18 C19 C20 0.0 . . . . ?
C24 C25 C30 K1 117.0(6) . . . . ?
C24 C25 C30 C29 -179.8(7) . . . . ?
C24 C25 C26 K1 -118.1(6) . . . . ?
C24 C25 C26 C27 179.8(7) . . . . ?
C25 C30 C29 K1 -68.9(2) . . . . ?
C25 C30 C29 C28 0.0 . . . . ?
C30 C25 C26 K1 62.1(2) . . . . ?
C30 C25 C26 C27 0.0 . . . . ?
C30 C29 C28 K1 -73.7(2) . . . . ?
C30 C29 C28 C27 0.0 . . . . ?
C29 C28 C27 K1 -72.3(2) . . . . ?
C29 C28 C27 C26 0.0 . . . . ?
C28 C27 C26 K1 -66.4(2) . . . . ?
C28 C27 C26 C25 0.0 . . . . ?
C26 C25 C30 K1 -63.2(2) . . . . ?
C26 C25 C30 C29 0.0 . . . . ?
C31A C32A C37A K1 -107.6(8) . . . . ?
C31A C32A C37A C36A -179.3(9) . . . . ?
C31A C32A C33A K1 109.3(8) . . . . ?
C31A C32A C33A C34A 179.3(9) . . . . ?
C32A C37A C36A K1 70.0(3) . . . . ?
C32A C37A C36A C35A 0.0 . . . . ?
C37A C32A C33A K1 -70.0(3) . . . . ?
C37A C32A C33A C34A 0.0 . . . . ?
C37A C36A C35A K1 66.8(3) . . . . ?
C37A C36A C35A C34A 0.0 . . . . ?
C36A C35A C34A K1 65.2(3) . . . . ?
C36A C35A C34A C33A 0.0 . . . . ?
C35A C34A C33A K1 66.8(3) . . . . ?
C35A C34A C33A C32A 0.0 . . . . ?
C33A C32A C37A K1 71.7(3) . . . . ?
C33A C32A C37A C36A 0.0 . . . . ?
C31B C32B C37B K1 -109.3(16) . . . . ?
C31B C32B C37B C36B 179.8(18) . . . . ?
C31B C32B C33B K1 108.6(17) . . . . ?
C31B C32B C33B C34B -179.8(18) . . . . ?
C32B C37B C36B K1 66.8(7) . . . . ?
C32B C37B C36B C35B 0.0 . . . . ?
C37B C32B C33B K1 -71.6(6) . . . . ?
C37B C32B C33B C34B 0.0 . . . . ?
C37B C36B C35B K1 63.7(6) . . . . ?
C37B C36B C35B C34B 0.0 . . . . ?
C36B C35B C34B K1 64.3(5) . . . . ?
C36B C35B C34B C33B 0.0 . . . . ?
C35B C34B C33B K1 68.2(7) . . . . ?
C35B C34B C33B C32B 0.0 . . . . ?
C33B C32B C37B K1 70.8(6) . . . . ?
C33B C32B C37B C36B 0.0 . . . . ?


_olex2_exptl_crystal_mounting_method 
'From fomblin on a microscope slide, on to a micromount.'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.71827
2 0.28173

_twin_special_details            
;
Component 2 rotated by 179.8778° 
around [0.01 0.06 1.00] (reciprocal) or [0.00 0.14 0.99] (direct)
;
_vrf_PLAT109_rcapg3              
;
PROBLEM: Twinning Matrix is inverted Laue group operation          ? Check 
RESPONSE: Yes, it is. The sample is not expected to be enantiometrically pure.
Solution in Pnma does not give as satisfactory a refinement as in Pna21 as the
associated twin law is not a 50:50 ratio.
;
####################################################################### 
# 
# 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_dq1016
_database_code_depnum_ccdc_archive 'CCDC 2193337'
loop_
_audit_author_name
_audit_author_address
'George Whitehead'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2022-10-14 deposited with the CCDC.	2022-10-28 downloaded from the CCDC.
;

_manchester_internal_validation_user GFSW

_refine_special_details          'Refined as a 2-component twin.'

_audit_creation_date             2022-07-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
conrad.goodwin@manchester.ac.uk
george.whitehead@manchester.ac.uk
bscott@lanl.gov
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H60 Cl Np2 O2 P5, C7 H8'
_chemical_formula_sum            'C47 H68 Cl Np2 O2 P5'
_chemical_formula_weight         1329.31
_chemical_melting_point          ?
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1814(3)
_cell_length_b                   13.0223(4)
_cell_length_c                   17.8428(4)
_cell_angle_alpha                76.498(3)
_cell_angle_beta                 81.654(2)
_cell_angle_gamma                85.265(3)
_cell_volume                     2496.27(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10189
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      26.3640
_cell_measurement_theta_min      1.9020
_shelx_estimated_absorpt_T_max   0.579
_shelx_estimated_absorpt_T_min   0.343
_exptl_absorpt_coefficient_mu    4.389
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.54a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_preparation       'By CAPG.'
_exptl_crystal_recrystallization_method 'From Et2O.'
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_unetI/netI     0.1255
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17718
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.429
_diffrn_reflns_theta_min         2.721
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      2.27 185.27   0.50   10.00    --   28.00  73.72 -25.73  366
  2  ω      2.27 185.27   0.50   10.00    --   28.80  73.72  64.27  366
  3  ω      2.27 185.27   0.50   10.00    --   28.00  73.72 154.27  366
  4  ω      2.27 185.27   0.50   10.00    --   28.00  73.72-115.73  366
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11679
_reflns_number_total             17718
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.241
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.176
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.847
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         17718
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0333
_refine_ls_restrained_S_all      0.847
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0421P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0795

_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.69974
 0.30026
2.a Aromatic/amide H refined with riding coordinates:
 C43(H43), C44(H44), C45(H45), C46(H46), C47(H47)
2.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C13(H13A,
 H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C),
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C),
 C40(H40A,H40B,H40C), C41(H41A,H41B,H41C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.25153(2) 0.23056(2) 0.59154(2) 0.01554(8) Uani 1 1 d . . . . .
Np2 Np 0.35088(2) 0.34012(2) 0.82074(2) 0.01586(8) Uani 1 1 d . . . . .
Cl1 Cl 0.38193(15) 0.35457(13) 0.65929(10) 0.0208(4) Uani 1 1 d . . . . .
P1 P 0.04315(18) 0.37900(16) 0.60139(12) 0.0230(5) Uani 1 1 d . . . . .
P2 P 0.36916(18) 0.16337(16) 0.45073(12) 0.0260(5) Uani 1 1 d . . . . .
P3 P 0.54185(17) 0.17040(15) 0.83586(11) 0.0208(4) Uani 1 1 d . . . . .
P4 P 0.30255(19) 0.51167(16) 0.90654(12) 0.0272(5) Uani 1 1 d . . . . .
P5 P 0.16978(16) 0.12008(14) 0.80566(10) 0.0167(4) Uani 1 1 d . . . . .
O1 O 0.1935(4) 0.1345(4) 0.7174(3) 0.0219(11) Uani 1 1 d . . . . .
O2 O 0.2179(4) 0.2091(4) 0.8339(3) 0.0238(11) Uani 1 1 d . . . . .
C1 C 0.0101(6) 0.2732(6) 0.5625(4) 0.0206(16) Uani 1 1 d . . . . .
C2 C 0.0703(6) 0.2787(6) 0.4869(4) 0.0201(17) Uani 1 1 d . . . . .
C3 C 0.1490(6) 0.3649(6) 0.4617(4) 0.0215(17) Uani 1 1 d . . . . .
C4 C 0.1476(7) 0.4260(5) 0.5174(4) 0.0242(18) Uani 1 1 d . . . . .
C5 C -0.0826(6) 0.1923(6) 0.6007(4) 0.0297(19) Uani 1 1 d . . . . .
H5A H -0.155447 0.208535 0.574645 0.045 Uiso 1 1 calc R U . . .
H5B H -0.103598 0.194338 0.655668 0.045 Uiso 1 1 calc R U . . .
H5C H -0.048881 0.121623 0.596691 0.045 Uiso 1 1 calc R U . . .
C6 C 0.0435(7) 0.2101(6) 0.4336(4) 0.0253(18) Uani 1 1 d . . . . .
H6A H 0.119022 0.191777 0.403088 0.038 Uiso 1 1 calc R U . . .
H6B H -0.012797 0.249094 0.398509 0.038 Uiso 1 1 calc R U . . .
H6C H 0.007186 0.145332 0.464979 0.038 Uiso 1 1 calc R U . . .
C7 C 0.2138(7) 0.3968(6) 0.3789(4) 0.0304(19) Uani 1 1 d . . . . .
H7A H 0.294807 0.419249 0.380363 0.046 Uiso 1 1 calc R U . . .
H7B H 0.167423 0.455326 0.348986 0.046 Uiso 1 1 calc R U . . .
H7C H 0.220753 0.336326 0.354325 0.046 Uiso 1 1 calc R U . . .
C8 C 0.2185(7) 0.5243(6) 0.5025(5) 0.032(2) Uani 1 1 d . . . . .
H8A H 0.178196 0.572035 0.534471 0.048 Uiso 1 1 calc R U . . .
H8B H 0.222835 0.560026 0.447429 0.048 Uiso 1 1 calc R U . . .
H8C H 0.300574 0.504536 0.515862 0.048 Uiso 1 1 calc R U . . .
C9 C 0.4750(6) 0.1873(5) 0.5082(4) 0.0224(17) Uani 1 1 d . . . . .
C10 C 0.4729(6) 0.1105(5) 0.5793(4) 0.0202(16) Uani 1 1 d . . . . .
C11 C 0.3837(6) 0.0364(5) 0.5887(4) 0.0203(16) Uani 1 1 d . . . . .
C12 C 0.3163(6) 0.0558(6) 0.5249(4) 0.0216(17) Uani 1 1 d . . . . .
C13 C 0.5583(7) 0.2782(6) 0.4827(5) 0.032(2) Uani 1 1 d . . . . .
H13A H 0.531310 0.328111 0.437415 0.048 Uiso 1 1 calc R U . . .
H13B H 0.641001 0.251047 0.468928 0.048 Uiso 1 1 calc R U . . .
H13C H 0.556755 0.314308 0.525289 0.048 Uiso 1 1 calc R U . . .
C14 C 0.5602(7) 0.1064(6) 0.6363(5) 0.0307(19) Uani 1 1 d . . . . .
H14A H 0.599569 0.173806 0.624815 0.046 Uiso 1 1 calc R U . . .
H14B H 0.621578 0.049012 0.632360 0.046 Uiso 1 1 calc R U . . .
H14C H 0.516498 0.093633 0.689138 0.046 Uiso 1 1 calc R U . . .
C15 C 0.3630(7) -0.0565(6) 0.6566(4) 0.0302(19) Uani 1 1 d . . . . .
H15A H 0.429112 -0.064481 0.688375 0.045 Uiso 1 1 calc R U . . .
H15B H 0.360480 -0.120848 0.637430 0.045 Uiso 1 1 calc R U . . .
H15C H 0.285990 -0.044630 0.688124 0.045 Uiso 1 1 calc R U . . .
C16 C 0.2183(7) -0.0164(6) 0.5189(5) 0.037(2) Uani 1 1 d . . . . .
H16A H 0.253436 -0.088411 0.521548 0.056 Uiso 1 1 calc R U . . .
H16B H 0.185855 0.009806 0.469415 0.056 Uiso 1 1 calc R U . . .
H16C H 0.153007 -0.016662 0.561990 0.056 Uiso 1 1 calc R U . . .
C17 C 0.4785(6) 0.1971(6) 0.9274(4) 0.0192(16) Uani 1 1 d . . . . .
C18 C 0.5120(6) 0.2943(6) 0.9362(4) 0.0208(17) Uani 1 1 d . . . . .
C19 C 0.5829(6) 0.3513(6) 0.8683(4) 0.0215(17) Uani 1 1 d . . . . .
C20 C 0.6042(6) 0.2960(6) 0.8082(4) 0.0231(17) Uani 1 1 d . . . . .
C21 C 0.4004(7) 0.1230(6) 0.9902(4) 0.0261(18) Uani 1 1 d . . . . .
H21A H 0.371232 0.069175 0.967950 0.039 Uiso 1 1 calc R U . . .
H21B H 0.331160 0.163367 1.011463 0.039 Uiso 1 1 calc R U . . .
H21C H 0.448333 0.088501 1.031838 0.039 Uiso 1 1 calc R U . . .
C22 C 0.4888(7) 0.3266(6) 1.0123(4) 0.0288(18) Uani 1 1 d . . . . .
H22A H 0.500787 0.402420 1.003813 0.043 Uiso 1 1 calc R U . . .
H22B H 0.545110 0.286573 1.047070 0.043 Uiso 1 1 calc R U . . .
H22C H 0.405472 0.312156 1.035974 0.043 Uiso 1 1 calc R U . . .
C23 C 0.6398(7) 0.4547(6) 0.8643(5) 0.0296(19) Uani 1 1 d . . . . .
H23A H 0.668192 0.487273 0.809984 0.044 Uiso 1 1 calc R U . . .
H23B H 0.708418 0.440851 0.894361 0.044 Uiso 1 1 calc R U . . .
H23C H 0.579591 0.502688 0.885899 0.044 Uiso 1 1 calc R U . . .
C24 C 0.6762(7) 0.3378(6) 0.7296(4) 0.0319(19) Uani 1 1 d . . . . .
H24A H 0.679229 0.285775 0.697412 0.048 Uiso 1 1 calc R U . . .
H24B H 0.758717 0.350171 0.736648 0.048 Uiso 1 1 calc R U . . .
H24C H 0.637358 0.404275 0.703818 0.048 Uiso 1 1 calc R U . . .
C25 C 0.1705(7) 0.4446(5) 0.9067(4) 0.0245(17) Uani 1 1 d . . . . .
C26 C 0.1338(6) 0.4670(6) 0.8324(4) 0.0200(17) Uani 1 1 d . . . . .
C27 C 0.2115(6) 0.5333(5) 0.7755(4) 0.0214(17) Uani 1 1 d . . . . .
C28 C 0.3098(7) 0.5613(5) 0.8059(4) 0.0254(18) Uani 1 1 d . . . . .
C29 C 0.1058(8) 0.3758(6) 0.9781(5) 0.043(2) Uani 1 1 d . . . . .
H29A H 0.102791 0.304370 0.969705 0.065 Uiso 1 1 calc R U . . .
H29B H 0.023185 0.405388 0.988490 0.065 Uiso 1 1 calc R U . . .
H29C H 0.149101 0.372784 1.022550 0.065 Uiso 1 1 calc R U . . .
C30 C 0.0173(7) 0.4284(6) 0.8159(5) 0.037(2) Uani 1 1 d . . . . .
H30A H 0.031575 0.407535 0.765889 0.056 Uiso 1 1 calc R U . . .
H30B H -0.046019 0.485309 0.814027 0.056 Uiso 1 1 calc R U . . .
H30C H -0.008607 0.367433 0.857261 0.056 Uiso 1 1 calc R U . . .
C31 C 0.1879(8) 0.5743(6) 0.6919(5) 0.037(2) Uani 1 1 d . . . . .
H31A H 0.264609 0.575586 0.657350 0.055 Uiso 1 1 calc R U . . .
H31B H 0.150477 0.646077 0.685593 0.055 Uiso 1 1 calc R U . . .
H31C H 0.133383 0.527920 0.678801 0.055 Uiso 1 1 calc R U . . .
C32 C 0.4068(7) 0.6335(6) 0.7574(5) 0.042(2) Uani 1 1 d . . . . .
H32A H 0.462564 0.647074 0.791132 0.062 Uiso 1 1 calc R U . . .
H32B H 0.368364 0.700562 0.732136 0.062 Uiso 1 1 calc R U . . .
H32C H 0.451661 0.599250 0.717667 0.062 Uiso 1 1 calc R U . . .
C33 C 0.0135(6) 0.0996(5) 0.8413(4) 0.0191(16) Uani 1 1 d . . . . .
C34 C 0.0052(6) 0.0034(6) 0.8891(4) 0.0212(16) Uani 1 1 d . . . . .
C35 C 0.1226(7) -0.0586(5) 0.8994(4) 0.0214(16) Uani 1 1 d . . . . .
C36 C 0.2222(6) -0.0087(6) 0.8576(4) 0.0212(16) Uani 1 1 d . . . . .
C37 C -0.0895(6) 0.1766(6) 0.8177(4) 0.0277(18) Uani 1 1 d . . . . .
H37A H -0.060294 0.230896 0.772076 0.042 Uiso 1 1 calc R U . . .
H37B H -0.121897 0.210217 0.860661 0.042 Uiso 1 1 calc R U . . .
H37C H -0.153420 0.138988 0.804903 0.042 Uiso 1 1 calc R U . . .
C38 C -0.1120(6) -0.0464(6) 0.9285(4) 0.0300(19) Uani 1 1 d . . . . .
H38A H -0.113324 -0.060819 0.985002 0.045 Uiso 1 1 calc R U . . .
H38B H -0.118125 -0.112718 0.912625 0.045 Uiso 1 1 calc R U . . .
H38C H -0.180549 0.002211 0.913332 0.045 Uiso 1 1 calc R U . . .
C39 C 0.1267(7) -0.1661(6) 0.9526(4) 0.0314(19) Uani 1 1 d . . . . .
H39A H 0.088626 -0.215834 0.930928 0.047 Uiso 1 1 calc R U . . .
H39B H 0.082949 -0.162693 1.003772 0.047 Uiso 1 1 calc R U . . .
H39C H 0.211072 -0.190034 0.957877 0.047 Uiso 1 1 calc R U . . .
C40 C 0.3489(6) -0.0542(6) 0.8568(5) 0.0304(19) Uani 1 1 d . . . . .
H40A H 0.404217 -0.001771 0.824717 0.046 Uiso 1 1 calc R U . . .
H40B H 0.356331 -0.117387 0.835187 0.046 Uiso 1 1 calc R U . . .
H40C H 0.369667 -0.073408 0.910001 0.046 Uiso 1 1 calc R U . . .
C41 C 0.6538(7) 0.8359(8) 0.7761(5) 0.047(2) Uani 1 1 d . . . . .
H41A H 0.631204 0.833698 0.725470 0.071 Uiso 1 1 calc R U . . .
H41B H 0.622149 0.902604 0.789714 0.071 Uiso 1 1 calc R U . . .
H41C H 0.619600 0.776497 0.815741 0.071 Uiso 1 1 calc R U . . .
C42 C 0.7893(7) 0.8284(6) 0.7721(4) 0.0288(18) Uani 1 1 d . . . . .
C43 C 0.8577(7) 0.9161(6) 0.7363(4) 0.0303(19) Uani 1 1 d . . . . .
H43 H 0.818137 0.981205 0.714334 0.036 Uiso 1 1 calc R U . . .
C44 C 0.9842(7) 0.9086(6) 0.7326(4) 0.0317(19) Uani 1 1 d . . . . .
H44 H 1.029762 0.968186 0.707146 0.038 Uiso 1 1 calc R U . . .
C45 C 1.0421(7) 0.8163(7) 0.7654(5) 0.034(2) Uani 1 1 d . . . . .
H45 H 1.127743 0.811605 0.762933 0.041 Uiso 1 1 calc R U . . .
C46 C 0.9753(8) 0.7289(6) 0.8026(5) 0.036(2) Uani 1 1 d . . . . .
H46 H 1.015300 0.664841 0.826161 0.043 Uiso 1 1 calc R U . . .
C47 C 0.8515(7) 0.7352(6) 0.8052(4) 0.0299(19) Uani 1 1 d . . . . .
H47 H 0.807096 0.674663 0.830262 0.036 Uiso 1 1 calc R U . . .


_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 Cl1 2.8297(16) . ?
Np1 P1 2.9142(19) . ?
Np1 P2 2.947(2) . ?
Np1 O1 2.330(5) . ?
Np1 C1 2.808(7) . ?
Np1 C2 2.886(7) . ?
Np1 C3 2.879(7) . ?
Np1 C4 2.822(7) . ?
Np1 C9 2.802(7) . ?
Np1 C10 2.825(7) . ?
Np1 C11 2.829(6) . ?
Np1 C12 2.804(7) . ?
Np2 Cl1 2.8147(17) . ?
Np2 P3 2.9371(18) . ?
Np2 P4 2.964(2) . ?
Np2 O2 2.304(4) . ?
Np2 C17 2.796(7) . ?
Np2 C18 2.858(7) . ?
Np2 C19 2.869(7) . ?
Np2 C20 2.830(7) . ?
Np2 C25 2.811(7) . ?
Np2 C26 2.831(7) . ?
Np2 C27 2.860(6) . ?
Np2 C28 2.836(7) . ?
P1 C1 1.767(7) . ?
P1 C4 1.779(8) . ?
P2 C9 1.763(8) . ?
P2 C12 1.763(8) . ?
P3 C17 1.782(7) . ?
P3 C20 1.765(8) . ?
P4 C25 1.776(8) . ?
P4 C28 1.753(8) . ?
P5 O1 1.527(5) . ?
P5 O2 1.530(5) . ?
P5 C33 1.790(7) . ?
P5 C36 1.812(7) . ?
C1 C2 1.406(10) . ?
C1 C5 1.513(10) . ?
C2 C3 1.431(10) . ?
C2 C6 1.521(9) . ?
C3 C4 1.410(10) . ?
C3 C7 1.526(10) . ?
C4 C8 1.511(10) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.419(10) . ?
C9 C13 1.511(10) . ?
C10 C11 1.410(10) . ?
C10 C14 1.499(9) . ?
C11 C12 1.419(10) . ?
C11 C15 1.504(9) . ?
C12 C16 1.531(10) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.398(9) . ?
C17 C21 1.517(9) . ?
C18 C19 1.430(10) . ?
C18 C22 1.496(9) . ?
C19 C20 1.409(10) . ?
C19 C23 1.518(9) . ?
C20 C24 1.517(10) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.404(10) . ?
C25 C29 1.501(10) . ?
C26 C27 1.410(10) . ?
C26 C30 1.525(10) . ?
C27 C28 1.403(10) . ?
C27 C31 1.515(10) . ?
C28 C32 1.524(10) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.343(9) . ?
C33 C37 1.504(9) . ?
C34 C35 1.495(10) . ?
C34 C38 1.514(9) . ?
C35 C36 1.368(10) . ?
C35 C39 1.498(9) . ?
C36 C40 1.490(9) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41 C42 1.503(10) . ?
C42 C43 1.399(10) . ?
C42 C47 1.396(10) . ?
C43 H43 0.9500 . ?
C43 C44 1.402(10) . ?
C44 H44 0.9500 . ?
C44 C45 1.364(11) . ?
C45 H45 0.9500 . ?
C45 C46 1.391(11) . ?
C46 H46 0.9500 . ?
C46 C47 1.375(10) . ?
C47 H47 0.9500 . ?

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
Cl1 Np1 P1 89.31(5) . . ?
Cl1 Np1 P2 118.33(5) . . ?
Cl1 Np1 C2 133.98(14) . . ?
Cl1 Np1 C3 109.07(15) . . ?
P1 Np1 P2 126.48(6) . . ?
O1 Np1 Cl1 86.82(12) . . ?
O1 Np1 P1 91.59(12) . . ?
O1 Np1 P2 131.50(12) . . ?
O1 Np1 C1 92.14(19) . . ?
O1 Np1 C2 117.42(19) . . ?
O1 Np1 C3 140.62(19) . . ?
O1 Np1 C4 126.9(2) . . ?
O1 Np1 C9 121.30(18) . . ?
O1 Np1 C10 92.10(19) . . ?
O1 Np1 C11 79.07(18) . . ?
O1 Np1 C12 96.55(19) . . ?
C1 Np1 Cl1 125.20(15) . . ?
C1 Np1 P1 35.91(15) . . ?
C1 Np1 P2 102.66(15) . . ?
C1 Np1 C2 28.5(2) . . ?
C1 Np1 C3 49.0(2) . . ?
C1 Np1 C4 53.3(2) . . ?
C1 Np1 C10 150.6(2) . . ?
C1 Np1 C11 124.7(2) . . ?
C2 Np1 P1 54.15(14) . . ?
C2 Np1 P2 75.80(15) . . ?
C3 Np1 P1 54.23(15) . . ?
C3 Np1 P2 73.01(15) . . ?
C3 Np1 C2 28.8(2) . . ?
C4 Np1 Cl1 84.92(15) . . ?
C4 Np1 P1 36.10(16) . . ?
C4 Np1 P2 97.77(16) . . ?
C4 Np1 C2 49.08(19) . . ?
C4 Np1 C3 28.6(2) . . ?
C4 Np1 C10 138.6(2) . . ?
C4 Np1 C11 152.2(2) . . ?
C9 Np1 Cl1 85.63(16) . . ?
C9 Np1 P1 146.27(15) . . ?
C9 Np1 P2 35.61(16) . . ?
C9 Np1 C1 137.2(2) . . ?
C9 Np1 C2 109.0(2) . . ?
C9 Np1 C3 96.3(2) . . ?
C9 Np1 C4 110.2(2) . . ?
C9 Np1 C10 29.2(2) . . ?
C9 Np1 C11 49.5(2) . . ?
C9 Np1 C12 53.1(2) . . ?
C10 Np1 Cl1 84.07(15) . . ?
C10 Np1 P1 172.23(15) . . ?
C10 Np1 P2 54.45(15) . . ?
C10 Np1 C2 129.2(2) . . ?
C10 Np1 C3 124.4(2) . . ?
C10 Np1 C11 28.9(2) . . ?
C11 Np1 Cl1 108.81(15) . . ?
C11 Np1 P1 158.88(15) . . ?
C11 Np1 P2 54.46(15) . . ?
C11 Np1 C2 113.7(2) . . ?
C11 Np1 C3 125.1(2) . . ?
C12 Np1 Cl1 133.39(15) . . ?
C12 Np1 P1 136.76(15) . . ?
C12 Np1 P2 35.58(16) . . ?
C12 Np1 C1 101.2(2) . . ?
C12 Np1 C2 84.9(2) . . ?
C12 Np1 C3 97.4(2) . . ?
C12 Np1 C4 125.9(2) . . ?
C12 Np1 C10 49.4(2) . . ?
C12 Np1 C11 29.2(2) . . ?
Cl1 Np2 P3 89.05(5) . . ?
Cl1 Np2 P4 129.04(5) . . ?
Cl1 Np2 C18 133.79(15) . . ?
Cl1 Np2 C19 108.61(15) . . ?
Cl1 Np2 C20 84.76(15) . . ?
Cl1 Np2 C26 98.63(15) . . ?
Cl1 Np2 C27 81.49(15) . . ?
Cl1 Np2 C28 93.95(16) . . ?
P3 Np2 P4 128.19(6) . . ?
O2 Np2 Cl1 88.19(12) . . ?
O2 Np2 P3 86.47(12) . . ?
O2 Np2 P4 122.64(12) . . ?
O2 Np2 C17 87.26(18) . . ?
O2 Np2 C18 113.19(19) . . ?
O2 Np2 C19 135.50(19) . . ?
O2 Np2 C20 121.53(19) . . ?
O2 Np2 C25 88.07(19) . . ?
O2 Np2 C26 82.46(19) . . ?
O2 Np2 C27 104.71(19) . . ?
O2 Np2 C28 130.92(19) . . ?
C17 Np2 Cl1 125.15(15) . . ?
C17 Np2 P3 36.12(15) . . ?
C17 Np2 P4 98.17(15) . . ?
C17 Np2 C18 28.60(19) . . ?
C17 Np2 C19 49.1(2) . . ?
C17 Np2 C20 53.0(2) . . ?
C17 Np2 C25 107.2(2) . . ?
C17 Np2 C26 134.6(2) . . ?
C17 Np2 C27 151.7(2) . . ?
C17 Np2 C28 128.2(2) . . ?
C18 Np2 P3 54.32(15) . . ?
C18 Np2 P4 74.21(15) . . ?
C18 Np2 C19 28.9(2) . . ?
C18 Np2 C27 126.6(2) . . ?
C19 Np2 P3 54.16(14) . . ?
C19 Np2 P4 78.46(15) . . ?
C20 Np2 P3 35.59(16) . . ?
C20 Np2 P4 105.79(16) . . ?
C20 Np2 C18 49.0(2) . . ?
C20 Np2 C19 28.61(19) . . ?
C20 Np2 C26 156.0(2) . . ?
C20 Np2 C27 131.1(2) . . ?
C20 Np2 C28 107.5(2) . . ?
C25 Np2 Cl1 127.20(16) . . ?
C25 Np2 P3 143.13(16) . . ?
C25 Np2 P4 35.70(16) . . ?
C25 Np2 C18 95.3(2) . . ?
C25 Np2 C19 110.4(2) . . ?
C25 Np2 C20 139.0(2) . . ?
C25 Np2 C26 28.8(2) . . ?
C25 Np2 C27 49.0(2) . . ?
C25 Np2 C28 52.7(2) . . ?
C26 Np2 P3 166.29(16) . . ?
C26 Np2 P4 53.91(15) . . ?
C26 Np2 C18 123.5(2) . . ?
C26 Np2 C19 132.0(2) . . ?
C26 Np2 C27 28.7(2) . . ?
C26 Np2 C28 48.7(2) . . ?
C27 Np2 P3 165.01(15) . . ?
C27 Np2 P4 53.68(15) . . ?
C27 Np2 C19 118.1(2) . . ?
C28 Np2 P3 142.52(16) . . ?
C28 Np2 P4 35.10(16) . . ?
C28 Np2 C18 100.1(2) . . ?
C28 Np2 C19 89.8(2) . . ?
C28 Np2 C27 28.5(2) . . ?
Np2 Cl1 Np1 121.70(6) . . ?
C1 P1 Np1 68.8(2) . . ?
C1 P1 C4 90.8(3) . . ?
C4 P1 Np1 69.1(2) . . ?
C9 P2 Np1 67.7(2) . . ?
C12 P2 Np1 67.8(2) . . ?
C12 P2 C9 90.6(3) . . ?
C17 P3 Np2 67.6(2) . . ?
C20 P3 Np2 68.9(2) . . ?
C20 P3 C17 90.1(3) . . ?
C25 P4 Np2 67.4(2) . . ?
C28 P4 Np2 68.5(2) . . ?
C28 P4 C25 90.4(4) . . ?
O1 P5 O2 112.9(3) . . ?
O1 P5 C33 111.4(3) . . ?
O1 P5 C36 113.1(3) . . ?
O2 P5 C33 112.4(3) . . ?
O2 P5 C36 111.4(3) . . ?
C33 P5 C36 94.4(3) . . ?
P5 O1 Np1 153.5(3) . . ?
P5 O2 Np2 151.7(3) . . ?
P1 C1 Np1 75.3(2) . . ?
C2 C1 Np1 78.8(4) . . ?
C2 C1 P1 112.1(5) . . ?
C2 C1 C5 122.6(6) . . ?
C5 C1 Np1 119.2(5) . . ?
C5 C1 P1 124.9(6) . . ?
C1 C2 Np1 72.7(4) . . ?
C1 C2 C3 112.5(6) . . ?
C1 C2 C6 124.0(7) . . ?
C3 C2 Np1 75.4(4) . . ?
C3 C2 C6 123.0(7) . . ?
C6 C2 Np1 125.7(5) . . ?
C2 C3 Np1 75.9(4) . . ?
C2 C3 C7 123.3(6) . . ?
C4 C3 Np1 73.4(4) . . ?
C4 C3 C2 113.1(7) . . ?
C4 C3 C7 123.0(7) . . ?
C7 C3 Np1 125.6(5) . . ?
P1 C4 Np1 74.8(2) . . ?
C3 C4 Np1 77.9(4) . . ?
C3 C4 P1 111.2(5) . . ?
C3 C4 C8 122.8(7) . . ?
C8 C4 Np1 119.1(5) . . ?
C8 C4 P1 125.7(6) . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
P2 C9 Np1 76.7(2) . . ?
C10 C9 Np1 76.3(4) . . ?
C10 C9 P2 111.8(5) . . ?
C10 C9 C13 125.0(7) . . ?
C13 C9 Np1 115.5(4) . . ?
C13 C9 P2 123.1(6) . . ?
C9 C10 Np1 74.5(4) . . ?
C9 C10 C14 123.2(7) . . ?
C11 C10 Np1 75.7(4) . . ?
C11 C10 C9 112.9(6) . . ?
C11 C10 C14 123.9(7) . . ?
C14 C10 Np1 119.8(4) . . ?
C10 C11 Np1 75.4(4) . . ?
C10 C11 C12 112.6(6) . . ?
C10 C11 C15 125.1(7) . . ?
C12 C11 Np1 74.5(4) . . ?
C12 C11 C15 122.3(7) . . ?
C15 C11 Np1 119.8(4) . . ?
P2 C12 Np1 76.6(2) . . ?
C11 C12 Np1 76.4(4) . . ?
C11 C12 P2 112.0(5) . . ?
C11 C12 C16 122.9(7) . . ?
C16 C12 Np1 119.5(4) . . ?
C16 C12 P2 124.8(6) . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
P3 C17 Np2 76.2(2) . . ?
C18 C17 Np2 78.2(4) . . ?
C18 C17 P3 112.1(5) . . ?
C18 C17 C21 123.0(7) . . ?
C21 C17 Np2 114.8(4) . . ?
C21 C17 P3 124.9(5) . . ?
C17 C18 Np2 73.2(4) . . ?
C17 C18 C19 112.8(6) . . ?
C17 C18 C22 122.4(7) . . ?
C19 C18 Np2 75.9(4) . . ?
C19 C18 C22 124.4(7) . . ?
C22 C18 Np2 124.9(5) . . ?
C18 C19 Np2 75.1(4) . . ?
C18 C19 C23 123.7(7) . . ?
C20 C19 Np2 74.2(4) . . ?
C20 C19 C18 112.6(6) . . ?
C20 C19 C23 123.4(7) . . ?
C23 C19 Np2 123.4(4) . . ?
P3 C20 Np2 75.5(2) . . ?
C19 C20 Np2 77.2(4) . . ?
C19 C20 P3 112.3(5) . . ?
C19 C20 C24 124.0(7) . . ?
C24 C20 Np2 116.7(5) . . ?
C24 C20 P3 123.7(6) . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
P4 C25 Np2 76.9(2) . . ?
C26 C25 Np2 76.4(4) . . ?
C26 C25 P4 111.0(5) . . ?
C26 C25 C29 125.2(7) . . ?
C29 C25 Np2 115.4(5) . . ?
C29 C25 P4 123.8(6) . . ?
C25 C26 Np2 74.8(4) . . ?
C25 C26 C27 113.6(6) . . ?
C25 C26 C30 123.0(7) . . ?
C27 C26 Np2 76.8(4) . . ?
C27 C26 C30 123.3(7) . . ?
C30 C26 Np2 119.4(5) . . ?
C26 C27 Np2 74.5(4) . . ?
C26 C27 C31 123.8(7) . . ?
C28 C27 Np2 74.8(4) . . ?
C28 C27 C26 112.3(7) . . ?
C28 C27 C31 123.8(7) . . ?
C31 C27 Np2 120.9(5) . . ?
P4 C28 Np2 76.4(2) . . ?
C27 C28 Np2 76.7(4) . . ?
C27 C28 P4 112.5(5) . . ?
C27 C28 C32 123.3(7) . . ?
C32 C28 Np2 118.1(5) . . ?
C32 C28 P4 124.1(6) . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 P5 108.4(5) . . ?
C34 C33 C37 126.9(7) . . ?
C37 C33 P5 124.7(5) . . ?
C33 C34 C35 115.4(6) . . ?
C33 C34 C38 125.1(7) . . ?
C35 C34 C38 119.5(6) . . ?
C34 C35 C39 121.0(6) . . ?
C36 C35 C34 114.6(6) . . ?
C36 C35 C39 124.4(7) . . ?
C35 C36 P5 107.2(5) . . ?
C35 C36 C40 125.1(7) . . ?
C40 C36 P5 127.8(6) . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
C43 C42 C41 120.8(8) . . ?
C47 C42 C41 121.7(7) . . ?
C47 C42 C43 117.5(7) . . ?
C42 C43 H43 119.7 . . ?
C42 C43 C44 120.6(7) . . ?
C44 C43 H43 119.7 . . ?
C43 C44 H44 119.8 . . ?
C45 C44 C43 120.4(8) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 120.1 . . ?
C44 C45 C46 119.8(8) . . ?
C46 C45 H45 120.1 . . ?
C45 C46 H46 119.9 . . ?
C47 C46 C45 120.1(8) . . ?
C47 C46 H46 119.9 . . ?
C42 C47 H47 119.2 . . ?
C46 C47 C42 121.6(7) . . ?
C46 C47 H47 119.2 . . ?

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
Np1 P1 C1 C2 -71.1(5) . . . . ?
Np1 P1 C1 C5 115.6(6) . . . . ?
Np1 P1 C4 C3 70.2(5) . . . . ?
Np1 P1 C4 C8 -115.1(6) . . . . ?
Np1 P2 C9 C10 69.1(5) . . . . ?
Np1 P2 C9 C13 -111.9(6) . . . . ?
Np1 P2 C12 C11 -69.1(5) . . . . ?
Np1 P2 C12 C16 116.8(6) . . . . ?
Np1 C1 C2 C3 -65.4(5) . . . . ?
Np1 C1 C2 C6 121.9(7) . . . . ?
Np1 C2 C3 C4 -64.7(5) . . . . ?
Np1 C2 C3 C7 123.6(7) . . . . ?
Np1 C3 C4 P1 -68.2(4) . . . . ?
Np1 C3 C4 C8 117.0(7) . . . . ?
Np1 C9 C10 C11 66.7(5) . . . . ?
Np1 C9 C10 C14 -115.8(6) . . . . ?
Np1 C10 C11 C12 65.9(5) . . . . ?
Np1 C10 C11 C15 -116.4(7) . . . . ?
Np1 C11 C12 P2 69.2(4) . . . . ?
Np1 C11 C12 C16 -116.5(6) . . . . ?
Np2 P3 C17 C18 -70.9(5) . . . . ?
Np2 P3 C17 C21 110.8(6) . . . . ?
Np2 P3 C20 C19 69.3(5) . . . . ?
Np2 P3 C20 C24 -112.7(6) . . . . ?
Np2 P4 C25 C26 -69.6(5) . . . . ?
Np2 P4 C25 C29 111.9(6) . . . . ?
Np2 P4 C28 C27 69.2(5) . . . . ?
Np2 P4 C28 C32 -115.0(7) . . . . ?
Np2 C17 C18 C19 -66.3(5) . . . . ?
Np2 C17 C18 C22 121.1(6) . . . . ?
Np2 C18 C19 C20 -65.4(5) . . . . ?
Np2 C18 C19 C23 120.5(6) . . . . ?
Np2 C19 C20 P3 -68.3(4) . . . . ?
Np2 C19 C20 C24 113.8(7) . . . . ?
Np2 C25 C26 C27 -67.8(5) . . . . ?
Np2 C25 C26 C30 115.4(6) . . . . ?
Np2 C26 C27 C28 -65.9(5) . . . . ?
Np2 C26 C27 C31 117.2(6) . . . . ?
Np2 C27 C28 P4 -69.0(4) . . . . ?
Np2 C27 C28 C32 115.1(7) . . . . ?
P1 C1 C2 Np1 68.9(4) . . . . ?
P1 C1 C2 C3 3.5(8) . . . . ?
P1 C1 C2 C6 -169.2(5) . . . . ?
P2 C9 C10 Np1 -69.3(4) . . . . ?
P2 C9 C10 C11 -2.6(8) . . . . ?
P2 C9 C10 C14 174.8(5) . . . . ?
P3 C17 C18 Np2 69.7(4) . . . . ?
P3 C17 C18 C19 3.3(8) . . . . ?
P3 C17 C18 C22 -169.2(5) . . . . ?
P4 C25 C26 Np2 69.9(4) . . . . ?
P4 C25 C26 C27 2.1(8) . . . . ?
P4 C25 C26 C30 -174.6(5) . . . . ?
P5 C33 C34 C35 -0.1(7) . . . . ?
P5 C33 C34 C38 -177.1(5) . . . . ?
O1 P5 O2 Np2 -27.6(7) . . . . ?
O1 P5 C33 C34 117.7(5) . . . . ?
O1 P5 C33 C37 -59.7(7) . . . . ?
O1 P5 C36 C35 -116.7(5) . . . . ?
O1 P5 C36 C40 63.6(7) . . . . ?
O2 P5 O1 Np1 -11.0(7) . . . . ?
O2 P5 C33 C34 -114.5(5) . . . . ?
O2 P5 C33 C37 68.1(6) . . . . ?
O2 P5 C36 C35 114.9(5) . . . . ?
O2 P5 C36 C40 -64.8(7) . . . . ?
C1 P1 C4 Np1 -66.9(2) . . . . ?
C1 P1 C4 C3 3.3(5) . . . . ?
C1 P1 C4 C8 178.0(6) . . . . ?
C1 C2 C3 Np1 63.8(5) . . . . ?
C1 C2 C3 C4 -0.9(9) . . . . ?
C1 C2 C3 C7 -172.6(7) . . . . ?
C2 C3 C4 Np1 66.2(5) . . . . ?
C2 C3 C4 P1 -2.0(8) . . . . ?
C2 C3 C4 C8 -176.8(7) . . . . ?
C4 P1 C1 Np1 67.2(2) . . . . ?
C4 P1 C1 C2 -3.9(6) . . . . ?
C4 P1 C1 C5 -177.2(6) . . . . ?
C5 C1 C2 Np1 -117.6(7) . . . . ?
C5 C1 C2 C3 176.9(6) . . . . ?
C5 C1 C2 C6 4.2(11) . . . . ?
C6 C2 C3 Np1 -123.4(6) . . . . ?
C6 C2 C3 C4 171.9(7) . . . . ?
C6 C2 C3 C7 0.2(11) . . . . ?
C7 C3 C4 Np1 -122.1(7) . . . . ?
C7 C3 C4 P1 169.7(6) . . . . ?
C7 C3 C4 C8 -5.1(11) . . . . ?
C9 P2 C12 Np1 65.5(2) . . . . ?
C9 P2 C12 C11 -3.5(5) . . . . ?
C9 P2 C12 C16 -177.6(6) . . . . ?
C9 C10 C11 Np1 -66.0(5) . . . . ?
C9 C10 C11 C12 -0.1(8) . . . . ?
C9 C10 C11 C15 177.5(6) . . . . ?
C10 C11 C12 Np1 -66.5(5) . . . . ?
C10 C11 C12 P2 2.7(7) . . . . ?
C10 C11 C12 C16 177.0(6) . . . . ?
C12 P2 C9 Np1 -65.6(2) . . . . ?
C12 P2 C9 C10 3.5(5) . . . . ?
C12 P2 C9 C13 -177.5(6) . . . . ?
C13 C9 C10 Np1 111.7(7) . . . . ?
C13 C9 C10 C11 178.4(6) . . . . ?
C13 C9 C10 C14 -4.1(11) . . . . ?
C14 C10 C11 Np1 116.6(6) . . . . ?
C14 C10 C11 C12 -177.5(6) . . . . ?
C14 C10 C11 C15 0.1(11) . . . . ?
C15 C11 C12 Np1 115.8(6) . . . . ?
C15 C11 C12 P2 -175.0(5) . . . . ?
C15 C11 C12 C16 -0.8(10) . . . . ?
C17 P3 C20 Np2 -65.9(2) . . . . ?
C17 P3 C20 C19 3.5(5) . . . . ?
C17 P3 C20 C24 -178.6(6) . . . . ?
C17 C18 C19 Np2 64.7(5) . . . . ?
C17 C18 C19 C20 -0.7(9) . . . . ?
C17 C18 C19 C23 -174.8(6) . . . . ?
C18 C19 C20 Np2 66.0(5) . . . . ?
C18 C19 C20 P3 -2.3(8) . . . . ?
C18 C19 C20 C24 179.8(6) . . . . ?
C20 P3 C17 Np2 67.0(2) . . . . ?
C20 P3 C17 C18 -3.9(5) . . . . ?
C20 P3 C17 C21 177.9(6) . . . . ?
C21 C17 C18 Np2 -112.0(6) . . . . ?
C21 C17 C18 C19 -178.3(6) . . . . ?
C21 C17 C18 C22 9.1(11) . . . . ?
C22 C18 C19 Np2 -122.9(7) . . . . ?
C22 C18 C19 C20 171.7(6) . . . . ?
C22 C18 C19 C23 -2.4(11) . . . . ?
C23 C19 C20 Np2 -119.9(6) . . . . ?
C23 C19 C20 P3 171.8(5) . . . . ?
C23 C19 C20 C24 -6.1(11) . . . . ?
C25 P4 C28 Np2 -65.5(2) . . . . ?
C25 P4 C28 C27 3.7(6) . . . . ?
C25 P4 C28 C32 179.6(7) . . . . ?
C25 C26 C27 Np2 66.6(5) . . . . ?
C25 C26 C27 C28 0.7(9) . . . . ?
C25 C26 C27 C31 -176.2(6) . . . . ?
C26 C27 C28 Np2 65.7(5) . . . . ?
C26 C27 C28 P4 -3.3(8) . . . . ?
C26 C27 C28 C32 -179.2(7) . . . . ?
C28 P4 C25 Np2 66.4(3) . . . . ?
C28 P4 C25 C26 -3.3(5) . . . . ?
C28 P4 C25 C29 178.3(6) . . . . ?
C29 C25 C26 Np2 -111.7(7) . . . . ?
C29 C25 C26 C27 -179.5(7) . . . . ?
C29 C25 C26 C30 3.8(11) . . . . ?
C30 C26 C27 Np2 -116.7(6) . . . . ?
C30 C26 C27 C28 177.4(6) . . . . ?
C30 C26 C27 C31 0.5(11) . . . . ?
C31 C27 C28 Np2 -117.3(7) . . . . ?
C31 C27 C28 P4 173.7(5) . . . . ?
C31 C27 C28 C32 -2.2(11) . . . . ?
C33 P5 O1 Np1 116.6(6) . . . . ?
C33 P5 O2 Np2 -154.6(6) . . . . ?
C33 P5 C36 C35 -1.2(5) . . . . ?
C33 P5 C36 C40 179.1(6) . . . . ?
C33 C34 C35 C36 -0.9(9) . . . . ?
C33 C34 C35 C39 178.5(6) . . . . ?
C34 C35 C36 P5 1.4(7) . . . . ?
C34 C35 C36 C40 -178.9(6) . . . . ?
C36 P5 O1 Np1 -138.6(6) . . . . ?
C36 P5 O2 Np2 100.9(6) . . . . ?
C36 P5 C33 C34 0.7(5) . . . . ?
C36 P5 C33 C37 -176.6(6) . . . . ?
C37 C33 C34 C35 177.2(6) . . . . ?
C37 C33 C34 C38 0.2(11) . . . . ?
C38 C34 C35 C36 176.3(6) . . . . ?
C38 C34 C35 C39 -4.3(10) . . . . ?
C39 C35 C36 P5 -178.0(6) . . . . ?
C39 C35 C36 C40 1.7(11) . . . . ?
C41 C42 C43 C44 -180.0(7) . . . . ?
C41 C42 C47 C46 -178.9(7) . . . . ?
C42 C43 C44 C45 -1.5(11) . . . . ?
C43 C42 C47 C46 -0.5(11) . . . . ?
C43 C44 C45 C46 0.2(12) . . . . ?
C44 C45 C46 C47 0.9(12) . . . . ?
C45 C46 C47 C42 -0.8(12) . . . . ?
C47 C42 C43 C44 1.6(11) . . . . ?


_olex2_exptl_crystal_mounting_method 
'From a glass microfibre into a quartz capillary, then sealed at both ends using capillary wax. The outside was then coated with Hard As Nails(TM) clear polish to provide shatter resistance.'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.69974
2 0.30026

_twin_special_details            
;
Component 2 rotated by -179.9317° 
around [0.71 -0.71 0.00] (reciprocal) or [0.79 -0.61 0.03] (direct)
;

# start Validation Reply Form
_vrf_PLAT910_dq1016              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         17 Note  
RESPONSE: These reflections were masked by the beamstop region on the detector.
Further experiments were not performed to measure these missing reflections due
to the high completeness for the data already achieved.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_ms0699
_database_code_depnum_ccdc_archive 'CCDC 2193345'
loop_
_audit_author_name
_audit_author_address
'George Whitehead'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2022-07-28 deposited with the CCDC.	2022-10-28 downloaded from the CCDC.
;

_manchester_internal_validation_user GFSW

_refine_special_details          
'Disordered benzyl and benzene moieties were modelled as disordered over two positions as non-interacting parts accross a special position. The occupancy for disordered groups modelled as non-interacting parts were fixed at 50%. All disordered phenyl sp2 bonds were refined to have simlar 1,2- and 1,3- bond distances. Similar neighbour atomic displacement parameter and rigid bond restraints were applied to the disordered species on account of the close overlap of disordered species.'

_audit_creation_date             2022-07-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
conrad.goodwin@manchester.ac.uk
george.whitehead@manchester.ac.uk
bscott@lanl.gov
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H38 K Np P2, C6 H6'
_chemical_formula_sum            'C36 H44 K Np P2'
_chemical_formula_weight         814.75
_chemical_melting_point          ?
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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   23.0479(7)
_cell_length_b                   14.9689(6)
_cell_length_c                   9.7383(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3359.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8426
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      30.6300
_cell_measurement_theta_min      1.7850
_shelx_estimated_absorpt_T_max   0.558
_shelx_estimated_absorpt_T_min   0.508
_exptl_absorpt_coefficient_mu    3.335
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50017
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.54a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1608
_exptl_crystal_preparation       'By CAPG.'
_exptl_crystal_recrystallization_method 'From benzene.'
_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.223
_exptl_crystal_size_min          0.198
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0905
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            24903
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_min         2.270
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.02 136.98   0.50   10.00    --  -28.53  73.75  35.52  406
  2  ω    -66.02 136.98   0.50   10.00    --  -28.53  73.75-103.19  406
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2949
_reflns_number_total             3313
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3313
_refine_ls_number_restraints     342
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0238
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0121P)²+0.3662P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0491
_refine_ls_wR_factor_ref         0.0512

_olex2_refinement_description    
;
1. Restrained distances
 C25-C24 \\sim C25-C26 \\sim C27-C26 \\sim C28-C27 \\sim C28-C23 \\sim C24-C23
 with sigma of 0.02
 C25-C23 \\sim C24-C26 \\sim C25-C27 \\sim C28-C26 \\sim C27-C23 \\sim C28-C24
 with sigma of 0.02
 C17-C18 \\sim C18-C19 \\sim C19-C20 \\sim C20-C21 \\sim C21-C22 \\sim C17-C22
\\sim C10-C11 \\sim C12-C11
 \\sim C13-C12 \\sim C14-C13 \\sim C15-C14 \\sim C10-C15
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim
C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
3. Rigid body (RIGU) restrains
 C23, C24, C25, C26, C27, C28
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C9, C10, C11, C12, C13, C14, C15, C16, C17, C18, C19, C20, C21, C22
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: C9(0.5) H9A(0.5) H9B(0.5) C10(0.5) C11(0.5) H11(0.5) C12(0.5)
 H12(0.5) C13(0.5) H13(0.5) C14(0.5) H14(0.5) C15(0.5) H15(0.5) C16(0.5)
 H16A(0.5) H16B(0.5) C17(0.5) C18(0.5) H18(0.5) C19(0.5) H19(0.5) C20(0.5)
 H20(0.5) C21(0.5) H21(0.5) C22(0.5) H22(0.5) C23(0.5) H23(0.5) C24(0.5)
 H24(0.5) C25(0.5) H25(0.5) C26(0.5) H26(0.5) C27(0.5) H27(0.5) C28(0.5)
 H28(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C16(H16A,H16B)
5.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C18(H18), C19(H19),
 C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27),
  C28(H28)
5.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.40274(2) 0.750000 0.70175(2) 0.01937(6) Uani 1 2 d S T P A .
K1 K 0.21991(4) 0.750000 0.55689(10) 0.0319(3) Uani 1 2 d S T P A .
P1 P 0.52604(5) 0.750000 0.76824(12) 0.0308(3) Uani 1 2 d S T P A .
P2 P 0.35101(5) 0.750000 0.42574(12) 0.0413(4) Uani 1 2 d S T P A .
C1 C 0.48959(13) 0.6674(2) 0.8606(3) 0.0279(8) Uani 1 1 d . . . . .
C2 C 0.45453(12) 0.7030(2) 0.9629(3) 0.0278(8) Uani 1 1 d . . . . .
C3 C 0.49840(15) 0.5697(3) 0.8379(4) 0.0421(10) Uani 1 1 d . . . . .
H3A H 0.460917 0.538909 0.842730 0.063 Uiso 1 1 calc R U . . .
H3B H 0.524309 0.545949 0.908908 0.063 Uiso 1 1 calc R U . . .
H3C H 0.515748 0.560017 0.747268 0.063 Uiso 1 1 calc R U . . .
C4 C 0.42475(15) 0.6491(3) 1.0710(3) 0.0425(10) Uani 1 1 d . . . . .
H4A H 0.449578 0.645406 1.152501 0.064 Uiso 1 1 calc R U . . .
H4B H 0.417208 0.588878 1.035938 0.064 Uiso 1 1 calc R U . . .
H4C H 0.387935 0.677745 1.095491 0.064 Uiso 1 1 calc R U . . .
C5 C 0.40416(14) 0.8328(3) 0.4408(3) 0.0336(9) Uani 1 1 d . . . . .
C6 C 0.45892(13) 0.7971(2) 0.4508(3) 0.0293(8) Uani 1 1 d . . . . .
C7 C 0.3926(2) 0.9305(3) 0.4254(5) 0.0735(17) Uani 1 1 d . . . . .
H7A H 0.351002 0.940080 0.410459 0.110 Uiso 1 1 calc R U . . .
H7B H 0.414386 0.953628 0.346674 0.110 Uiso 1 1 calc R U . . .
H7C H 0.404771 0.961779 0.508942 0.110 Uiso 1 1 calc R U . . .
C8 C 0.51243(16) 0.8534(3) 0.4442(3) 0.0483(11) Uani 1 1 d . . . . .
H8A H 0.544945 0.820924 0.485608 0.072 Uiso 1 1 calc R U . . .
H8B H 0.505946 0.909186 0.494563 0.072 Uiso 1 1 calc R U . . .
H8C H 0.521473 0.866990 0.348110 0.072 Uiso 1 1 calc R U . . .
C9 C 0.3384(6) 0.6296(9) 0.7874(17) 0.035(3) Uani 0.5 1 d . U P A -1
H9A H 0.360342 0.573911 0.769657 0.041 Uiso 0.5 1 calc R U P A -1
H9B H 0.338600 0.637217 0.888418 0.041 Uiso 0.5 1 calc R U P A -1
C10 C 0.2793(8) 0.607(2) 0.755(3) 0.030(4) Uani 0.5 1 d D U P A -1
C11 C 0.2647(9) 0.555(3) 0.642(3) 0.038(6) Uani 0.5 1 d D U P A -1
H11 H 0.296127 0.526531 0.596398 0.045 Uiso 0.5 1 calc R U P A -1
C12 C 0.2105(7) 0.540(2) 0.587(2) 0.035(4) Uani 0.5 1 d D U P A -1
H12 H 0.204670 0.509597 0.502786 0.042 Uiso 0.5 1 calc R U P A -1
C13 C 0.1655(8) 0.5719(16) 0.6660(18) 0.036(3) Uani 0.5 1 d D U P A -1
H13 H 0.126651 0.559735 0.639327 0.043 Uiso 0.5 1 calc R U P A -1
C14 C 0.1758(5) 0.6213(12) 0.7826(15) 0.031(3) Uani 0.5 1 d D U P A -1
H14 H 0.143874 0.644728 0.832564 0.037 Uiso 0.5 1 calc R U P A -1
C15 C 0.2314(6) 0.6376(17) 0.829(2) 0.033(3) Uani 0.5 1 d D U P A -1
H15 H 0.237019 0.670069 0.911463 0.039 Uiso 0.5 1 calc R U P A -1
C16 C 0.3503(6) 0.8983(9) 0.7655(17) 0.030(3) Uani 0.5 1 d . U P A -1
H16A H 0.356838 0.909425 0.864477 0.036 Uiso 0.5 1 calc R U P A -1
H16B H 0.369547 0.947323 0.714626 0.036 Uiso 0.5 1 calc R U P A -1
C17 C 0.2874(9) 0.905(2) 0.740(3) 0.027(3) Uani 0.5 1 d D U P A -1
C18 C 0.2494(6) 0.8657(17) 0.832(2) 0.037(3) Uani 0.5 1 d D U P A -1
H18 H 0.265132 0.835792 0.909897 0.045 Uiso 0.5 1 calc R U P A -1
C19 C 0.1903(7) 0.8682(14) 0.8173(17) 0.046(4) Uani 0.5 1 d D U P A -1
H19 H 0.166138 0.840295 0.883698 0.055 Uiso 0.5 1 calc R U P A -1
C20 C 0.1660(7) 0.9105(14) 0.7073(17) 0.041(4) Uani 0.5 1 d D U P A -1
H20 H 0.125421 0.909712 0.690759 0.049 Uiso 0.5 1 calc R U P A -1
C21 C 0.2041(7) 0.9544(19) 0.6217(19) 0.036(4) Uani 0.5 1 d D U P A -1
H21 H 0.187544 0.991386 0.552726 0.043 Uiso 0.5 1 calc R U P A -1
C22 C 0.2643(8) 0.950(3) 0.626(3) 0.031(4) Uani 0.5 1 d D U P A -1
H22 H 0.288049 0.975932 0.557227 0.037 Uiso 0.5 1 calc R U P A -1
C23 C 0.1983(6) 0.7792(8) 0.224(2) 0.055(4) Uani 0.5 1 d D U P A -1
H23 H 0.231516 0.797789 0.174052 0.065 Uiso 0.5 1 calc R U P A -1
C24 C 0.1621(5) 0.8418(7) 0.2822(14) 0.050(3) Uani 0.5 1 d D U P A -1
H24 H 0.169801 0.903736 0.271043 0.060 Uiso 0.5 1 calc R U P A -1
C25 C 0.1146(5) 0.8141(7) 0.3565(15) 0.051(4) Uani 0.5 1 d D U P A -1
H25 H 0.090211 0.857104 0.399091 0.062 Uiso 0.5 1 calc R U P A -1
C26 C 0.1023(5) 0.7254(6) 0.3695(14) 0.050(4) Uani 0.5 1 d D U P A -1
H26 H 0.068728 0.706715 0.418152 0.059 Uiso 0.5 1 calc R U P A -1
C27 C 0.1387(5) 0.6632(7) 0.3120(14) 0.051(3) Uani 0.5 1 d D U P A -1
H27 H 0.130798 0.601321 0.322814 0.061 Uiso 0.5 1 calc R U P A -1
C28 C 0.1864(6) 0.6904(8) 0.2389(18) 0.055(4) Uani 0.5 1 d D U P A -1
H28 H 0.211251 0.647182 0.198285 0.066 Uiso 0.5 1 calc R U P A -1


_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 K1 4.4436(10) . ?
Np1 P1 2.9147(11) . ?
Np1 P2 2.9403(12) . ?
Np1 C1 2.816(3) 7_575 ?
Np1 C1 2.816(3) . ?
Np1 C2 2.896(3) 7_575 ?
Np1 C2 2.896(3) . ?
Np1 C5 2.827(3) . ?
Np1 C5 2.827(3) 7_575 ?
Np1 C6 2.854(3) . ?
Np1 C6 2.854(3) 7_575 ?
Np1 C9 2.479(17) . ?
Np1 C16 2.603(16) . ?
K1 P2 3.2805(16) . ?
K1 C10 3.19(3) . ?
K1 C11 3.21(4) . ?
K1 C12 3.17(3) . ?
K1 C13 3.13(2) . ?
K1 C14 3.095(18) . ?
K1 C15 3.15(2) . ?
K1 C17 3.31(3) . ?
K1 C18 3.26(3) . ?
K1 C19 3.17(2) . ?
K1 C20 3.08(2) . ?
K1 C21 3.15(3) . ?
K1 C22 3.24(4) . ?
K1 C23 3.31(2) . ?
K1 C24 3.289(15) . ?
K1 C25 3.259(15) . ?
K1 C26 3.288(14) . ?
K1 C27 3.299(14) . ?
K1 C28 3.314(18) . ?
P1 C1 1.745(3) 7_575 ?
P1 C1 1.745(3) . ?
P2 C5 1.749(4) . ?
P2 C5 1.749(4) 7_575 ?
C1 C2 1.389(4) . ?
C1 C3 1.493(5) . ?
C2 C2 1.406(7) 7_575 ?
C2 C4 1.493(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.374(4) . ?
C5 C7 1.493(5) . ?
C6 C6 1.409(7) 7_575 ?
C6 C8 1.495(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.44(2) . ?
C10 C11 1.391(11) . ?
C10 C15 1.393(11) . ?
C11 H11 0.9500 . ?
C11 C12 1.376(12) . ?
C12 H12 0.9500 . ?
C12 C13 1.376(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.375(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.378(10) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.47(2) . ?
C17 C18 1.388(11) . ?
C17 C22 1.399(11) . ?
C18 H18 0.9500 . ?
C18 C19 1.371(11) . ?
C19 H19 0.9500 . ?
C19 C20 1.365(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.377(11) . ?
C21 H21 0.9500 . ?
C21 C22 1.389(12) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.376(10) . ?
C23 C28 1.365(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.375(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.364(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.372(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.372(10) . ?
C28 H28 0.9500 . ?

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
P1 Np1 K1 174.33(3) . . ?
P1 Np1 P2 126.75(3) . . ?
P2 Np1 K1 47.57(3) . . ?
C1 Np1 K1 148.05(7) 7_575 . ?
C1 Np1 K1 148.05(7) . . ?
C1 Np1 P1 35.40(7) . . ?
C1 Np1 P1 35.40(7) 7_575 . ?
C1 Np1 P2 142.23(7) 7_575 . ?
C1 Np1 P2 142.23(7) . . ?
C1 Np1 C1 52.09(14) . 7_575 ?
C1 Np1 C2 28.10(9) . . ?
C1 Np1 C2 48.01(9) 7_575 . ?
C1 Np1 C2 28.10(9) 7_575 7_575 ?
C1 Np1 C2 48.01(9) . 7_575 ?
C1 Np1 C5 132.69(9) . . ?
C1 Np1 C5 132.69(9) 7_575 7_575 ?
C1 Np1 C5 107.04(10) 7_575 . ?
C1 Np1 C5 107.04(10) . 7_575 ?
C1 Np1 C6 104.86(9) . . ?
C1 Np1 C6 104.85(9) 7_575 7_575 ?
C1 Np1 C6 92.27(9) . 7_575 ?
C1 Np1 C6 92.27(9) 7_575 . ?
C2 Np1 K1 132.04(6) . . ?
C2 Np1 K1 132.04(6) 7_575 . ?
C2 Np1 P1 53.35(6) . . ?
C2 Np1 P1 53.35(6) 7_575 . ?
C2 Np1 P2 165.90(7) . . ?
C2 Np1 P2 165.90(7) 7_575 . ?
C2 Np1 C2 28.09(13) . 7_575 ?
C5 Np1 K1 74.08(7) . . ?
C5 Np1 K1 74.08(7) 7_575 . ?
C5 Np1 P1 100.85(7) . . ?
C5 Np1 P1 100.85(7) 7_575 . ?
C5 Np1 P2 35.23(8) 7_575 . ?
C5 Np1 P2 35.24(8) . . ?
C5 Np1 C2 152.98(10) . . ?
C5 Np1 C2 132.69(10) 7_575 . ?
C5 Np1 C2 152.98(10) 7_575 7_575 ?
C5 Np1 C2 132.69(10) . 7_575 ?
C5 Np1 C5 52.01(16) . 7_575 ?
C5 Np1 C6 27.99(9) 7_575 7_575 ?
C5 Np1 C6 48.19(9) 7_575 . ?
C5 Np1 C6 48.19(9) . 7_575 ?
C5 Np1 C6 27.99(9) . . ?
C6 Np1 K1 99.11(6) 7_575 . ?
C6 Np1 K1 99.11(6) . . ?
C6 Np1 P1 75.40(7) . . ?
C6 Np1 P1 75.40(7) 7_575 . ?
C6 Np1 P2 53.21(7) . . ?
C6 Np1 P2 53.21(7) 7_575 . ?
C6 Np1 C2 128.67(9) 7_575 7_575 ?
C6 Np1 C2 120.34(9) . 7_575 ?
C6 Np1 C2 128.67(9) . . ?
C6 Np1 C2 120.34(9) 7_575 . ?
C6 Np1 C6 28.57(14) . 7_575 ?
C9 Np1 K1 62.6(3) . . ?
C9 Np1 P1 120.6(3) . . ?
C9 Np1 P2 93.7(4) . . ?
C9 Np1 C1 85.5(3) . . ?
C9 Np1 C1 124.0(4) . 7_575 ?
C9 Np1 C2 97.3(4) . 7_575 ?
C9 Np1 C2 77.0(4) . . ?
C9 Np1 C5 128.9(4) . . ?
C9 Np1 C5 89.5(4) . 7_575 ?
C9 Np1 C6 112.3(3) . 7_575 ?
C9 Np1 C6 137.7(3) . . ?
C9 Np1 C16 105.2(3) . . ?
C16 Np1 K1 68.6(3) . . ?
C16 Np1 P1 113.6(3) . . ?
C16 Np1 P2 91.7(4) . . ?
C16 Np1 C1 125.0(4) . . ?
C16 Np1 C1 79.9(3) . 7_575 ?
C16 Np1 C2 100.9(4) . . ?
C16 Np1 C2 77.0(4) . 7_575 ?
C16 Np1 C5 126.4(4) . 7_575 ?
C16 Np1 C5 81.1(3) . . ?
C16 Np1 C6 101.8(3) . . ?
C16 Np1 C6 128.7(3) . 7_575 ?
P2 K1 Np1 41.42(2) . . ?
P2 K1 C17 77.1(4) . . ?
P2 K1 C23 76.0(2) . . ?
P2 K1 C24 93.25(15) . . ?
P2 K1 C26 122.89(18) . . ?
P2 K1 C27 103.97(16) . . ?
P2 K1 C28 81.43(18) . . ?
C10 K1 Np1 53.2(4) . . ?
C10 K1 P2 80.9(4) . . ?
C10 K1 C11 25.1(3) . . ?
C10 K1 C17 86.76(18) . . ?
C10 K1 C18 76.7(4) . . ?
C10 K1 C22 111.1(3) . . ?
C10 K1 C23 138.3(4) . . ?
C10 K1 C24 161.1(4) . . ?
C10 K1 C25 151.5(5) . . ?
C10 K1 C26 127.9(5) . . ?
C10 K1 C27 114.6(5) . . ?
C10 K1 C28 119.0(5) . . ?
C11 K1 Np1 67.2(4) . . ?
C11 K1 P2 78.7(5) . . ?
C11 K1 C17 110.3(3) . . ?
C11 K1 C18 101.8(5) . . ?
C11 K1 C22 133.41(17) . . ?
C11 K1 C23 115.0(5) . . ?
C11 K1 C24 136.2(4) . . ?
C11 K1 C25 131.5(4) . . ?
C11 K1 C26 107.9(4) . . ?
C11 K1 C27 90.6(4) . . ?
C11 K1 C28 94.1(5) . . ?
C12 K1 Np1 92.0(3) . . ?
C12 K1 P2 95.7(3) . . ?
C12 K1 C10 46.1(5) . . ?
C12 K1 C11 24.9(3) . . ?
C12 K1 C17 132.6(5) . . ?
C12 K1 C18 117.6(5) . . ?
C12 K1 C22 157.1(4) . . ?
C12 K1 C23 102.3(4) . . ?
C12 K1 C24 117.6(4) . . ?
C12 K1 C25 107.3(4) . . ?
C12 K1 C26 83.4(4) . . ?
C12 K1 C27 68.8(4) . . ?
C12 K1 C28 78.7(4) . . ?
C13 K1 Np1 105.8(4) . . ?
C13 K1 P2 120.1(3) . . ?
C13 K1 C10 52.8(6) . . ?
C13 K1 C11 42.8(5) . . ?
C13 K1 C12 25.2(3) . . ?
C13 K1 C15 45.0(4) . . ?
C13 K1 C17 127.0(4) . . ?
C13 K1 C18 104.8(4) . . ?
C13 K1 C19 96.7(3) . . ?
C13 K1 C21 135.5(3) . . ?
C13 K1 C22 147.5(5) . . ?
C13 K1 C23 112.6(4) . . ?
C13 K1 C24 118.0(4) . . ?
C13 K1 C25 99.0(4) . . ?
C13 K1 C26 76.3(4) . . ?
C13 K1 C27 71.5(4) . . ?
C13 K1 C28 89.7(3) . . ?
C14 K1 Np1 94.9(2) . . ?
C14 K1 P2 125.4(3) . . ?
C14 K1 C10 45.0(4) . . ?
C14 K1 C11 49.8(6) . . ?
C14 K1 C12 44.9(4) . . ?
C14 K1 C13 25.5(2) . . ?
C14 K1 C15 25.5(2) . . ?
C14 K1 C17 102.1(4) . . ?
C14 K1 C18 79.4(4) . . ?
C14 K1 C19 73.0(3) . . ?
C14 K1 C21 115.2(4) . . ?
C14 K1 C22 122.1(5) . . ?
C14 K1 C23 136.8(3) . . ?
C14 K1 C24 134.8(3) . . ?
C14 K1 C25 111.4(3) . . ?
C14 K1 C26 93.1(3) . . ?
C14 K1 C27 94.7(3) . . ?
C14 K1 C28 114.8(3) . . ?
C15 K1 Np1 69.7(3) . . ?
C15 K1 P2 104.5(3) . . ?
C15 K1 C10 25.4(3) . . ?
C15 K1 C11 43.0(5) . . ?
C15 K1 C12 52.8(5) . . ?
C15 K1 C17 83.3(4) . . ?
C15 K1 C18 64.87(19) . . ?
C15 K1 C19 69.1(4) . . ?
C15 K1 C22 107.0(5) . . ?
C15 K1 C23 155.1(4) . . ?
C15 K1 C24 160.2(3) . . ?
C15 K1 C25 136.3(3) . . ?
C15 K1 C26 118.4(3) . . ?
C15 K1 C27 116.4(4) . . ?
C15 K1 C28 131.4(5) . . ?
C17 K1 Np1 52.0(4) . . ?
C17 K1 C28 143.1(4) . . ?
C18 K1 Np1 62.7(3) . . ?
C18 K1 P2 97.4(3) . . ?
C18 K1 C17 24.4(3) . . ?
C18 K1 C23 140.0(5) . . ?
C18 K1 C24 122.1(5) . . ?
C18 K1 C26 133.4(3) . . ?
C18 K1 C27 157.1(3) . . ?
C18 K1 C28 163.6(5) . . ?
C19 K1 Np1 87.1(3) . . ?
C19 K1 P2 120.7(3) . . ?
C19 K1 C10 89.0(4) . . ?
C19 K1 C11 111.8(5) . . ?
C19 K1 C12 117.7(4) . . ?
C19 K1 C17 43.9(4) . . ?
C19 K1 C18 24.6(2) . . ?
C19 K1 C22 52.0(6) . . ?
C19 K1 C23 132.7(3) . . ?
C19 K1 C24 109.3(3) . . ?
C19 K1 C25 98.9(3) . . ?
C19 K1 C26 109.2(3) . . ?
C19 K1 C27 132.6(3) . . ?
C19 K1 C28 148.1(4) . . ?
C20 K1 Np1 103.4(3) . . ?
C20 K1 P2 123.9(3) . . ?
C20 K1 C10 114.1(4) . . ?
C20 K1 C11 135.9(5) . . ?
C20 K1 C12 134.7(3) . . ?
C20 K1 C13 110.0(3) . . ?
C20 K1 C14 90.9(3) . . ?
C20 K1 C15 92.9(4) . . ?
C20 K1 C17 52.2(5) . . ?
C20 K1 C18 43.8(4) . . ?
C20 K1 C19 25.2(2) . . ?
C20 K1 C21 25.5(2) . . ?
C20 K1 C22 46.0(5) . . ?
C20 K1 C23 107.6(3) . . ?
C20 K1 C24 84.1(3) . . ?
C20 K1 C25 75.8(3) . . ?
C20 K1 C26 91.1(3) . . ?
C20 K1 C27 115.0(3) . . ?
C20 K1 C28 124.1(4) . . ?
C21 K1 Np1 92.7(3) . . ?
C21 K1 P2 100.7(3) . . ?
C21 K1 C10 125.5(5) . . ?
C21 K1 C11 150.6(4) . . ?
C21 K1 C12 159.9(3) . . ?
C21 K1 C15 111.2(5) . . ?
C21 K1 C17 42.7(5) . . ?
C21 K1 C18 48.9(5) . . ?
C21 K1 C19 43.2(4) . . ?
C21 K1 C22 25.1(3) . . ?
C21 K1 C23 92.9(4) . . ?
C21 K1 C24 73.1(4) . . ?
C21 K1 C25 75.4(4) . . ?
C21 K1 C26 97.2(4) . . ?
C21 K1 C27 117.5(4) . . ?
C21 K1 C28 115.0(4) . . ?
C22 K1 Np1 68.5(3) . . ?
C22 K1 P2 77.9(5) . . ?
C22 K1 C17 24.6(3) . . ?
C22 K1 C18 43.2(5) . . ?
C22 K1 C23 97.5(5) . . ?
C22 K1 C24 84.9(4) . . ?
C22 K1 C25 95.0(4) . . ?
C22 K1 C26 118.7(4) . . ?
C22 K1 C27 134.0(4) . . ?
C22 K1 C28 121.2(5) . . ?
C23 K1 Np1 117.0(2) . . ?
C23 K1 C17 120.3(4) . . ?
C23 K1 C28 23.80(17) . . ?
C24 K1 Np1 129.97(16) . . ?
C24 K1 C17 109.5(4) . . ?
C24 K1 C23 24.08(19) . . ?
C24 K1 C27 49.2(2) . . ?
C24 K1 C28 42.1(2) . . ?
C25 K1 Np1 153.68(16) . . ?
C25 K1 P2 116.92(17) . . ?
C25 K1 C17 117.7(5) . . ?
C25 K1 C18 119.4(4) . . ?
C25 K1 C23 42.4(2) . . ?
C25 K1 C24 24.24(18) . . ?
C25 K1 C26 24.05(18) . . ?
C25 K1 C27 42.3(2) . . ?
C25 K1 C28 49.2(3) . . ?
C26 K1 Np1 163.29(17) . . ?
C26 K1 C17 139.8(5) . . ?
C26 K1 C23 49.2(3) . . ?
C26 K1 C24 42.4(2) . . ?
C26 K1 C27 24.04(19) . . ?
C26 K1 C28 42.2(2) . . ?
C27 K1 Np1 140.15(16) . . ?
C27 K1 C17 158.6(5) . . ?
C27 K1 C23 42.1(2) . . ?
C27 K1 C28 23.94(19) . . ?
C28 K1 Np1 121.2(2) . . ?
C1 P1 Np1 69.22(10) 7_575 . ?
C1 P1 Np1 69.21(10) . . ?
C1 P1 C1 90.2(2) 7_575 . ?
Np1 P2 K1 91.01(4) . . ?
C5 P2 Np1 68.85(11) 7_575 . ?
C5 P2 Np1 68.85(11) . . ?
C5 P2 K1 127.76(12) . . ?
C5 P2 K1 127.77(12) 7_575 . ?
C5 P2 C5 90.3(2) 7_575 . ?
P1 C1 Np1 75.39(12) . . ?
C2 C1 Np1 79.15(18) . . ?
C2 C1 P1 112.2(3) . . ?
C2 C1 C3 124.2(3) . . ?
C3 C1 Np1 116.4(2) . . ?
C3 C1 P1 123.5(2) . . ?
C1 C2 Np1 72.74(17) . . ?
C1 C2 C2 112.6(2) . 7_575 ?
C1 C2 C4 124.4(3) . . ?
C2 C2 Np1 75.95(7) 7_575 . ?
C2 C2 C4 122.7(2) 7_575 . ?
C4 C2 Np1 124.1(2) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
P2 C5 Np1 75.91(12) . . ?
C6 C5 Np1 77.09(19) . . ?
C6 C5 P2 111.9(3) . . ?
C6 C5 C7 123.5(4) . . ?
C7 C5 Np1 121.2(3) . . ?
C7 C5 P2 124.1(3) . . ?
C5 C6 Np1 74.92(18) . . ?
C5 C6 C6 112.9(2) . 7_575 ?
C5 C6 C8 122.3(4) . . ?
C6 C6 Np1 75.71(7) 7_575 . ?
C6 C6 C8 124.3(2) 7_575 . ?
C8 C6 Np1 123.4(2) . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Np1 C9 H9A 104.3 . . ?
Np1 C9 H9B 104.3 . . ?
H9A C9 H9B 105.6 . . ?
C10 C9 Np1 131.7(16) . . ?
C10 C9 H9A 104.3 . . ?
C10 C9 H9B 104.3 . . ?
C9 C10 K1 112.2(18) . . ?
C11 C10 K1 78(2) . . ?
C11 C10 C9 122.2(16) . . ?
C11 C10 C15 113.6(19) . . ?
C15 C10 K1 75.5(14) . . ?
C15 C10 C9 124.2(15) . . ?
K1 C11 H11 122.2 . . ?
C10 C11 K1 77(2) . . ?
C10 C11 H11 115.9 . . ?
C12 C11 K1 76(2) . . ?
C12 C11 C10 128(2) . . ?
C12 C11 H11 115.9 . . ?
K1 C12 H12 113.6 . . ?
C11 C12 K1 79(2) . . ?
C11 C12 H12 122.8 . . ?
C13 C12 K1 75.9(14) . . ?
C13 C12 C11 114.4(18) . . ?
C13 C12 H12 122.8 . . ?
K1 C13 H13 116.6 . . ?
C12 C13 K1 78.9(15) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 K1 75.7(11) . . ?
C14 C13 C12 121.1(14) . . ?
C14 C13 H13 119.5 . . ?
K1 C14 H14 112.8 . . ?
C13 C14 K1 78.8(11) . . ?
C13 C14 H14 119.2 . . ?
C13 C14 C15 121.7(13) . . ?
C15 C14 K1 79.4(11) . . ?
C15 C14 H14 119.2 . . ?
K1 C15 H15 116.8 . . ?
C10 C15 K1 79.1(15) . . ?
C10 C15 H15 119.7 . . ?
C14 C15 K1 75.1(11) . . ?
C14 C15 C10 120.7(15) . . ?
C14 C15 H15 119.7 . . ?
Np1 C16 H16A 107.8 . . ?
Np1 C16 H16B 107.8 . . ?
H16A C16 H16B 107.1 . . ?
C17 C16 Np1 118.2(14) . . ?
C17 C16 H16A 107.8 . . ?
C17 C16 H16B 107.8 . . ?
C16 C17 K1 120.4(17) . . ?
C18 C17 K1 76.0(14) . . ?
C18 C17 C16 118.7(15) . . ?
C18 C17 C22 118(2) . . ?
C22 C17 K1 75(2) . . ?
C22 C17 C16 122.8(15) . . ?
K1 C18 H18 118.8 . . ?
C17 C18 K1 79.7(14) . . ?
C17 C18 H18 118.5 . . ?
C19 C18 K1 73.7(11) . . ?
C19 C18 C17 123.1(18) . . ?
C19 C18 H18 118.5 . . ?
K1 C19 H19 115.2 . . ?
C18 C19 K1 81.7(12) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 K1 73.7(11) . . ?
C20 C19 C18 120.2(15) . . ?
C20 C19 H19 119.9 . . ?
K1 C20 H20 107.9 . . ?
C19 C20 K1 81.1(11) . . ?
C19 C20 H20 122.1 . . ?
C19 C20 C21 115.9(13) . . ?
C21 C20 K1 80.1(14) . . ?
C21 C20 H20 122.1 . . ?
K1 C21 H21 118.1 . . ?
C20 C21 K1 74.4(13) . . ?
C20 C21 H21 116.8 . . ?
C20 C21 C22 126.4(19) . . ?
C22 C21 K1 81(2) . . ?
C22 C21 H21 116.8 . . ?
K1 C22 H22 114.3 . . ?
C17 C22 K1 81(2) . . ?
C17 C22 H22 122.3 . . ?
C21 C22 K1 74(2) . . ?
C21 C22 C17 115(2) . . ?
C21 C22 H22 122.3 . . ?
K1 C23 H23 114.9 . . ?
C24 C23 K1 77.3(10) . . ?
C24 C23 H23 120.0 . . ?
C28 C23 K1 78.4(15) . . ?
C28 C23 H23 120.0 . . ?
C28 C23 C24 119.9(9) . . ?
K1 C24 H24 115.1 . . ?
C23 C24 K1 78.7(10) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 K1 76.6(9) . . ?
C25 C24 C23 119.5(8) . . ?
C25 C24 H24 120.2 . . ?
K1 C25 H25 112.3 . . ?
C24 C25 K1 79.1(9) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 K1 79.2(11) . . ?
C26 C25 C24 120.5(9) . . ?
C26 C25 H25 119.8 . . ?
K1 C26 H26 115.3 . . ?
C25 C26 K1 76.8(11) . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.7(8) . . ?
C27 C26 K1 78.4(8) . . ?
C27 C26 H26 120.1 . . ?
K1 C27 H27 114.4 . . ?
C26 C27 K1 77.5(8) . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.0(8) . . ?
C28 C27 K1 78.7(9) . . ?
C28 C27 H27 120.0 . . ?
K1 C28 H28 115.6 . . ?
C23 C28 K1 77.8(15) . . ?
C23 C28 C27 120.3(9) . . ?
C23 C28 H28 119.9 . . ?
C27 C28 K1 77.4(9) . . ?
C27 C28 H28 119.9 . . ?

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
Np1 P1 C1 C2 -71.6(2) . . . . ?
Np1 P1 C1 C3 112.3(3) . . . . ?
Np1 P2 C5 C6 69.6(2) . . . . ?
Np1 P2 C5 C7 -118.3(3) . . . . ?
Np1 C1 C2 C2 -66.14(9) . . . 7_575 ?
Np1 C1 C2 C4 119.9(3) . . . . ?
Np1 C5 C6 C6 66.96(10) . . . 7_575 ?
Np1 C5 C6 C8 -120.2(3) . . . . ?
Np1 C9 C10 K1 -5.9(17) . . . . ?
Np1 C9 C10 C11 84(3) . . . . ?
Np1 C9 C10 C15 -93(3) . . . . ?
Np1 C16 C17 K1 -10.4(15) . . . . ?
Np1 C16 C17 C18 80(2) . . . . ?
Np1 C16 C17 C22 -101(3) . . . . ?
K1 P2 C5 Np1 73.99(12) . . . . ?
K1 P2 C5 C6 143.55(19) . . . . ?
K1 P2 C5 C7 -44.3(4) . . . . ?
K1 C10 C11 C12 -60(4) . . . . ?
K1 C10 C15 C14 65.2(19) . . . . ?
K1 C11 C12 C13 -69(2) . . . . ?
K1 C12 C13 C14 -65.7(18) . . . . ?
K1 C13 C14 C15 -70.0(17) . . . . ?
K1 C14 C15 C10 -67(2) . . . . ?
K1 C17 C18 C19 -63(2) . . . . ?
K1 C17 C22 C21 67(3) . . . . ?
K1 C18 C19 C20 -65.6(16) . . . . ?
K1 C19 C20 C21 -74.4(18) . . . . ?
K1 C20 C21 C22 -66(3) . . . . ?
K1 C21 C22 C17 -71(3) . . . . ?
K1 C23 C24 C25 -67.4(14) . . . . ?
K1 C23 C28 C27 67(2) . . . . ?
K1 C24 C25 C26 -70.4(18) . . . . ?
K1 C25 C26 C27 -68.2(15) . . . . ?
K1 C26 C27 C28 -68.9(14) . . . . ?
K1 C27 C28 C23 -68(2) . . . . ?
P1 C1 C2 Np1 69.17(17) . . . . ?
P1 C1 C2 C2 3.0(2) . . . 7_575 ?
P1 C1 C2 C4 -170.9(2) . . . . ?
P2 C5 C6 Np1 -68.82(18) . . . . ?
P2 C5 C6 C6 -1.9(3) . . . 7_575 ?
P2 C5 C6 C8 170.9(2) . . . . ?
C1 P1 C1 Np1 67.59(13) 7_575 . . . ?
C1 P1 C1 C2 -4.0(3) 7_575 . . . ?
C1 P1 C1 C3 179.9(2) 7_575 . . . ?
C3 C1 C2 Np1 -114.7(3) . . . . ?
C3 C1 C2 C2 179.1(2) . . . 7_575 ?
C3 C1 C2 C4 5.2(5) . . . . ?
C5 P2 C5 Np1 -67.13(13) 7_575 . . . ?
C5 P2 C5 C6 2.4(3) 7_575 . . . ?
C5 P2 C5 C7 174.6(2) 7_575 . . . ?
C7 C5 C6 Np1 119.0(4) . . . . ?
C7 C5 C6 C6 -174.0(3) . . . 7_575 ?
C7 C5 C6 C8 -1.2(5) . . . . ?
C9 C10 C11 K1 -109(3) . . . . ?
C9 C10 C11 C12 -169(4) . . . . ?
C9 C10 C15 K1 107(3) . . . . ?
C9 C10 C15 C14 173(2) . . . . ?
C10 C11 C12 K1 61(4) . . . . ?
C10 C11 C12 C13 -8(6) . . . . ?
C11 C10 C15 K1 -70(3) . . . . ?
C11 C10 C15 C14 -4(4) . . . . ?
C11 C12 C13 K1 71(3) . . . . ?
C11 C12 C13 C14 5(4) . . . . ?
C12 C13 C14 K1 67(2) . . . . ?
C12 C13 C14 C15 -3(3) . . . . ?
C13 C14 C15 K1 69.6(17) . . . . ?
C13 C14 C15 C10 2(3) . . . . ?
C15 C10 C11 K1 68(2) . . . . ?
C15 C10 C11 C12 8(6) . . . . ?
C16 C17 C18 K1 -117(2) . . . . ?
C16 C17 C18 C19 -180(2) . . . . ?
C16 C17 C22 K1 117(3) . . . . ?
C16 C17 C22 C21 -176(3) . . . . ?
C17 C18 C19 K1 66(2) . . . . ?
C17 C18 C19 C20 0(3) . . . . ?
C18 C17 C22 K1 -64(2) . . . . ?
C18 C17 C22 C21 3(5) . . . . ?
C18 C19 C20 K1 69.9(17) . . . . ?
C18 C19 C20 C21 -4(3) . . . . ?
C19 C20 C21 K1 75.0(16) . . . . ?
C19 C20 C21 C22 9(4) . . . . ?
C20 C21 C22 K1 63(3) . . . . ?
C20 C21 C22 C17 -8(5) . . . . ?
C22 C17 C18 K1 64(3) . . . . ?
C22 C17 C18 C19 1(4) . . . . ?
C23 C24 C25 K1 68.5(15) . . . . ?
C23 C24 C25 C26 -2(3) . . . . ?
C24 C23 C28 K1 -68(2) . . . . ?
C24 C23 C28 C27 0(4) . . . . ?
C24 C25 C26 K1 70.4(16) . . . . ?
C24 C25 C26 C27 2(3) . . . . ?
C25 C26 C27 K1 67.3(17) . . . . ?
C25 C26 C27 C28 -2(3) . . . . ?
C26 C27 C28 K1 68.3(13) . . . . ?
C26 C27 C28 C23 1(3) . . . . ?
C28 C23 C24 K1 68(2) . . . . ?
C28 C23 C24 C25 1(3) . . . . ?


_olex2_exptl_crystal_mounting_method 
'From a glass microfibre into a quartz capillary, then sealed at both ends using capillary wax. The outside was then coated with Hard As Nails(TM) clear polish to provide shatter resistance.'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_ms0702
_database_code_depnum_ccdc_archive 'CCDC 2202840'
loop_
_audit_author_name
_audit_author_address
'George Whitehead'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2022-08-22 deposited with the CCDC.	2022-10-28 downloaded from the CCDC.
;
_manchester_internal_validation_user GFSW
_refine_special_details          ?
_audit_creation_date             2022-08-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
conrad.goodwin@manchester.ac.uk
george.whitehead@manchester.ac.uk
bscott@lanl.gov

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H38 K P2 U, C6 H6'
_chemical_formula_sum            'C36 H44 K P2 U'
_chemical_formula_weight         815.78
_chemical_melting_point          ?
_chemical_oxdiff_formula         U(PC8H12)2(C7H7)2(C7H8)K
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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   23.4180(6)
_cell_length_b                   15.1866(5)
_cell_length_c                   9.8667(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3508.99(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15614
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      33.2050
_cell_measurement_theta_min      1.7570
_shelx_estimated_absorpt_T_max   0.589
_shelx_estimated_absorpt_T_min   0.582
_exptl_absorpt_coefficient_mu    4.857
_exptl_absorpt_correction_T_max  0.19548
_exptl_absorpt_correction_T_min  0.15921
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.64a (Rigaku Oxford Diffraction, 2022)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1604
_exptl_crystal_preparation       'By CAPG.'
_exptl_crystal_recrystallization_method 'From C6H6.'
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.122
_exptl_crystal_size_rad          0.400
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            29124
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_min         2.240
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.02 136.98   0.50    3.00    --  -28.53  73.75  -6.13  406
  2  ω    -66.02 136.98   0.50    3.00    --  -28.53  73.75 -62.52  406
  3  ω     86.98 136.98   0.50    3.00    --  -28.53  73.75-143.02  100
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0096597000
_diffrn_orient_matrix_UB_12      -0.0266521000
_diffrn_orient_matrix_UB_13      0.0543470000
_diffrn_orient_matrix_UB_21      -0.0106060000
_diffrn_orient_matrix_UB_22      -0.0313254000
_diffrn_orient_matrix_UB_23      -0.0470255000
_diffrn_orient_matrix_UB_31      0.0266642000
_diffrn_orient_matrix_UB_32      -0.0221833000
_diffrn_orient_matrix_UB_33      0.0010198000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3300
_reflns_number_total             3456
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.64a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.64a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.64a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.757
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3456
_refine_ls_number_restraints     409
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0231
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0320P)²+0.7285P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0552
_refine_ls_wR_factor_ref         0.0561
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C17-C18 \\sim C18-C19 \\sim C19-C20 \\sim C20-C21 \\sim C21-C22 \\sim C17-C22
\\sim C10-C11 \\sim C12-C11
 \\sim C13-C12 \\sim C14-C13 \\sim C15-C14 \\sim C10-C15
 with sigma of 0.02
 C17-C21 \\sim C18-C22 \\sim C20-C22 \\sim C19-C21 \\sim C18-C20 \\sim C17-C19
\\sim C10-C14 \\sim C15-C13
 \\sim C14-C12 \\sim C13-C11 \\sim C10-C12 \\sim C15-C11
 with sigma of 0.02
 C10-C9 \\sim C17-C16
 with sigma of 0.02
 C27-C23 \\sim C28-C24 \\sim C25-C23 \\sim C24-C26 \\sim C25-C27 \\sim C28-C26
 with sigma of 0.02
 C28-C23 \\sim C24-C23 \\sim C25-C24 \\sim C25-C26 \\sim C27-C26 \\sim C28-C27
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim
C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 C23, C24, C25, C26, C27, C28
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C9, C10, C11, C12, C13, C14, C15, C16, C17, C18, C19, C20, C21, C22
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C9(0.5) H9A(0.5) H9B(0.5) C10(0.5) C11(0.5) H11(0.5) C12(0.5)
 H12(0.5) C13(0.5) H13(0.5) C14(0.5) H14(0.5) C15(0.5) H15(0.5) C16(0.5)
 H16A(0.5) H16B(0.5) C17(0.5) C18(0.5) H18(0.5) C19(0.5) H19(0.5) C20(0.5)
 H20(0.5) C21(0.5) H21(0.5) C22(0.5) H22(0.5) C23(0.5) H23(0.5) C24(0.5)
 H24(0.5) C25(0.5) H25(0.5) C26(0.5) H26(0.5) C27(0.5) H27(0.5) C28(0.5)
 H28(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C16(H16A,H16B)
6.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C18(H18), C19(H19),
 C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27),
  C28(H28)
6.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
U1 U 0.59685(2) 0.250000 0.29880(2) 0.01963(7) Uani 1 2 d S T P A .
K1 K 0.78000(4) 0.250000 0.44353(10) 0.0312(2) Uani 1 2 d S T P A .
P1 P 0.47380(5) 0.250000 0.23128(12) 0.0297(2) Uani 1 2 d S T P A .
P2 P 0.64911(5) 0.250000 0.57481(12) 0.0384(3) Uani 1 2 d S T P A .
C1 C 0.51049(12) 0.1672(2) 0.1385(3) 0.0294(6) Uani 1 1 d . . . . .
C2 C 0.54566(12) 0.20296(19) 0.0369(3) 0.0276(6) Uani 1 1 d . . . . .
C3 C 0.50160(15) 0.0697(2) 0.1623(4) 0.0422(8) Uani 1 1 d . . . . .
H3A H 0.538395 0.039180 0.156898 0.063 Uiso 1 1 calc R U . . .
H3B H 0.475713 0.046200 0.093198 0.063 Uiso 1 1 calc R U . . .
H3C H 0.484929 0.060626 0.252371 0.063 Uiso 1 1 calc R U . . .
C4 C 0.57542(15) 0.1492(2) -0.0715(3) 0.0419(8) Uani 1 1 d . . . . .
H4A H 0.552746 0.150462 -0.154944 0.063 Uiso 1 1 calc R U . . .
H4B H 0.579468 0.088232 -0.040443 0.063 Uiso 1 1 calc R U . . .
H4C H 0.613284 0.174167 -0.089133 0.063 Uiso 1 1 calc R U . . .
C5 C 0.59604(13) 0.3329(2) 0.5597(3) 0.0340(8) Uani 1 1 d . . . . .
C6 C 0.54102(12) 0.29716(19) 0.5500(3) 0.0275(6) Uani 1 1 d . . . . .
C7 C 0.60767(19) 0.4306(3) 0.5754(5) 0.0688(14) Uani 1 1 d . . . . .
H7A H 0.648583 0.439943 0.590491 0.103 Uiso 1 1 calc R U . . .
H7B H 0.586128 0.453397 0.652985 0.103 Uiso 1 1 calc R U . . .
H7C H 0.595817 0.461507 0.492913 0.103 Uiso 1 1 calc R U . . .
C8 C 0.48724(15) 0.3532(2) 0.5562(3) 0.0466(9) Uani 1 1 d . . . . .
H8A H 0.454681 0.318974 0.522839 0.070 Uiso 1 1 calc R U . . .
H8B H 0.492243 0.405692 0.499523 0.070 Uiso 1 1 calc R U . . .
H8C H 0.480173 0.371184 0.650074 0.070 Uiso 1 1 calc R U . . .
C9 C 0.6608(5) 0.1261(10) 0.2111(18) 0.039(3) Uani 0.5 1 d D U P A -1
H9A H 0.639031 0.071543 0.229678 0.047 Uiso 0.5 1 calc R U P A -1
H9B H 0.660447 0.133162 0.111385 0.047 Uiso 0.5 1 calc R U P A -1
C10 C 0.7209(5) 0.1031(19) 0.244(2) 0.034(3) Uani 0.5 1 d D U P A -1
C11 C 0.7330(7) 0.053(2) 0.362(3) 0.041(5) Uani 0.5 1 d D U P A -1
H11 H 0.702321 0.031741 0.415514 0.049 Uiso 0.5 1 calc R U P A -1
C12 C 0.7890(7) 0.0348(18) 0.401(2) 0.039(4) Uani 0.5 1 d D U P A -1
H12 H 0.795903 -0.002962 0.475984 0.047 Uiso 0.5 1 calc R U P A -1
C13 C 0.8352(6) 0.0717(15) 0.331(2) 0.037(3) Uani 0.5 1 d D U P A -1
H13 H 0.873188 0.063609 0.361817 0.045 Uiso 0.5 1 calc R U P A -1
C14 C 0.8240(5) 0.1205(11) 0.2139(16) 0.032(3) Uani 0.5 1 d D U P A -1
H14 H 0.854778 0.144083 0.162917 0.038 Uiso 0.5 1 calc R U P A -1
C15 C 0.7679(5) 0.1349(15) 0.1713(18) 0.031(3) Uani 0.5 1 d D U P A -1
H15 H 0.761497 0.167359 0.090424 0.037 Uiso 0.5 1 calc R U P A -1
C16 C 0.6504(5) 0.3984(9) 0.2354(17) 0.031(3) Uani 0.5 1 d D U P A -1
H16A H 0.644243 0.409824 0.137688 0.037 Uiso 0.5 1 calc R U P A -1
H16B H 0.632061 0.447036 0.285987 0.037 Uiso 0.5 1 calc R U P A -1
C17 C 0.7127(5) 0.4021(16) 0.262(2) 0.028(3) Uani 0.5 1 d D U P A -1
C18 C 0.7506(6) 0.3630(17) 0.169(2) 0.039(3) Uani 0.5 1 d D U P A -1
H18 H 0.735563 0.332961 0.092807 0.046 Uiso 0.5 1 calc R U P A -1
C19 C 0.8094(6) 0.3669(13) 0.1865(17) 0.047(4) Uani 0.5 1 d D U P A -1
H19 H 0.833543 0.339383 0.121798 0.057 Uiso 0.5 1 calc R U P A -1
C20 C 0.8337(6) 0.4104(14) 0.2965(19) 0.044(4) Uani 0.5 1 d D U P A -1
H20 H 0.873965 0.412938 0.307564 0.053 Uiso 0.5 1 calc R U P A -1
C21 C 0.7971(7) 0.4504(16) 0.391(2) 0.040(4) Uani 0.5 1 d D U P A -1
H21 H 0.812583 0.478344 0.468399 0.048 Uiso 0.5 1 calc R U P A -1
C22 C 0.7380(7) 0.4497(19) 0.371(2) 0.031(4) Uani 0.5 1 d D U P A -1
H22 H 0.714249 0.481528 0.431678 0.038 Uiso 0.5 1 calc R U P A -1
C23 C 0.8022(7) 0.2801(7) 0.778(2) 0.061(4) Uani 0.5 1 d D U P A -1
H23 H 0.770689 0.298894 0.831481 0.073 Uiso 0.5 1 calc R U P A -1
C24 C 0.8381(5) 0.3417(7) 0.7187(15) 0.053(3) Uani 0.5 1 d D U P A -1
H24 H 0.830105 0.402697 0.728569 0.064 Uiso 0.5 1 calc R U P A -1
C25 C 0.8854(4) 0.3153(5) 0.6452(10) 0.046(3) Uani 0.5 1 d D U P A -1
H25 H 0.909559 0.358007 0.604576 0.055 Uiso 0.5 1 calc R U P A -1
C26 C 0.8975(4) 0.2256(4) 0.6307(12) 0.049(4) Uani 0.5 1 d D U P A -1
H26 H 0.930376 0.206895 0.582178 0.059 Uiso 0.5 1 calc R U P A -1
C27 C 0.8607(5) 0.1642(7) 0.6887(13) 0.053(3) Uani 0.5 1 d D U P A -1
H27 H 0.868745 0.103209 0.679655 0.064 Uiso 0.5 1 calc R U P A -1
C28 C 0.8126(5) 0.1904(8) 0.7591(16) 0.057(3) Uani 0.5 1 d D U P A -1
H28 H 0.786819 0.147829 0.794282 0.068 Uiso 0.5 1 calc R U P A -1


_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
U1 K1 4.5205(9) . ?
U1 P1 2.9576(11) . ?
U1 P2 2.9857(11) . ?
U1 C1 2.859(3) . ?
U1 C1 2.859(3) 7_565 ?
U1 C2 2.937(3) 7_565 ?
U1 C2 2.937(3) . ?
U1 C5 2.866(3) . ?
U1 C5 2.866(3) 7_565 ?
U1 C6 2.892(3) 7_565 ?
U1 C6 2.892(3) . ?
U1 C9 2.556(17) . ?
U1 C16 2.654(16) . ?
K1 P2 3.3275(15) . ?
K1 C10 3.28(3) . ?
K1 C11 3.29(4) . ?
K1 C12 3.30(3) . ?
K1 C13 3.20(3) . ?
K1 C14 3.172(18) . ?
K1 C15 3.22(2) . ?
K1 C17 3.32(3) . ?
K1 C18 3.28(3) . ?
K1 C19 3.17(2) . ?
K1 C20 3.10(2) . ?
K1 C21 3.11(3) . ?
K1 C22 3.27(3) . ?
K1 C23 3.37(2) . ?
K1 C24 3.341(15) . ?
K1 C25 3.321(10) . ?
K1 C26 3.335(12) . ?
K1 C27 3.334(14) . ?
K1 C28 3.331(17) . ?
P1 C1 1.777(3) 7_565 ?
P1 C1 1.777(3) . ?
P2 C5 1.776(3) . ?
P2 C5 1.776(3) 7_565 ?
C1 C2 1.407(4) . ?
C1 C3 1.514(4) . ?
C2 C2 1.429(6) 7_565 ?
C2 C4 1.515(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.402(4) . ?
C5 C7 1.515(5) . ?
C6 C6 1.432(6) 7_565 ?
C6 C8 1.521(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.484(11) . ?
C10 C11 1.418(10) . ?
C10 C15 1.401(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.395(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.401(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.395(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.395(9) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.483(11) . ?
C17 C18 1.406(10) . ?
C17 C22 1.425(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.392(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.402(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.395(10) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.388(10) . ?
C23 C28 1.396(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.398(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.394(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.382(10) . ?
C28 H28 0.9500 . ?

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
P1 U1 K1 174.60(3) . . ?
P1 U1 P2 127.22(3) . . ?
P2 U1 K1 47.38(3) . . ?
C1 U1 K1 147.78(6) . . ?
C1 U1 K1 147.78(6) 7_565 . ?
C1 U1 P1 35.52(6) . . ?
C1 U1 P1 35.52(6) 7_565 . ?
C1 U1 P2 142.62(6) . . ?
C1 U1 P2 142.62(6) 7_565 . ?
C1 U1 C1 52.18(12) 7_565 . ?
C1 U1 C2 48.04(8) 7_565 . ?
C1 U1 C2 28.05(8) 7_565 7_565 ?
C1 U1 C2 48.04(8) . 7_565 ?
C1 U1 C2 28.05(8) . . ?
C1 U1 C5 107.40(9) . 7_565 ?
C1 U1 C5 133.28(8) . . ?
C1 U1 C5 107.40(9) 7_565 . ?
C1 U1 C5 133.28(8) 7_565 7_565 ?
C1 U1 C6 92.60(8) . 7_565 ?
C1 U1 C6 105.26(8) . . ?
C1 U1 C6 92.60(8) 7_565 . ?
C1 U1 C6 105.26(8) 7_565 7_565 ?
C2 U1 K1 131.70(6) . . ?
C2 U1 K1 131.70(6) 7_565 . ?
C2 U1 P1 53.43(6) 7_565 . ?
C2 U1 P1 53.43(6) . . ?
C2 U1 P2 165.91(6) . . ?
C2 U1 P2 165.91(6) 7_565 . ?
C2 U1 C2 28.15(12) 7_565 . ?
C5 U1 K1 73.89(6) . . ?
C5 U1 K1 73.89(6) 7_565 . ?
C5 U1 P1 101.30(6) . . ?
C5 U1 P1 101.29(6) 7_565 . ?
C5 U1 P2 35.26(7) . . ?
C5 U1 P2 35.26(7) 7_565 . ?
C5 U1 C2 132.91(9) 7_565 . ?
C5 U1 C2 153.45(8) . . ?
C5 U1 C2 132.91(9) . 7_565 ?
C5 U1 C2 153.45(8) 7_565 7_565 ?
C5 U1 C5 52.14(14) 7_565 . ?
C5 U1 C6 28.17(8) . . ?
C5 U1 C6 28.17(8) 7_565 7_565 ?
C5 U1 C6 48.40(8) . 7_565 ?
C5 U1 C6 48.40(8) 7_565 . ?
C6 U1 K1 99.10(6) . . ?
C6 U1 K1 99.10(6) 7_565 . ?
C6 U1 P1 75.67(6) 7_565 . ?
C6 U1 P1 75.67(6) . . ?
C6 U1 P2 53.39(6) 7_565 . ?
C6 U1 P2 53.40(6) . . ?
C6 U1 C2 120.62(9) . 7_565 ?
C6 U1 C2 129.03(9) . . ?
C6 U1 C2 129.03(9) 7_565 7_565 ?
C6 U1 C2 120.62(9) 7_565 . ?
C6 U1 C6 28.67(12) 7_565 . ?
C9 U1 K1 63.3(3) . . ?
C9 U1 P1 119.7(3) . . ?
C9 U1 P2 93.9(4) . . ?
C9 U1 C1 84.5(3) . . ?
C9 U1 C1 123.4(4) . 7_565 ?
C9 U1 C2 96.9(4) . 7_565 ?
C9 U1 C2 76.3(4) . . ?
C9 U1 C5 129.2(4) . . ?
C9 U1 C5 89.1(3) . 7_565 ?
C9 U1 C6 111.9(3) . 7_565 ?
C9 U1 C6 137.5(3) . . ?
C9 U1 C16 105.6(4) . . ?
C16 U1 K1 68.0(3) . . ?
C16 U1 P1 114.0(3) . . ?
C16 U1 P2 91.2(3) . . ?
C16 U1 C1 80.2(3) . 7_565 ?
C16 U1 C1 125.3(3) . . ?
C16 U1 C2 77.2(3) . 7_565 ?
C16 U1 C2 101.1(4) . . ?
C16 U1 C5 126.0(4) . 7_565 ?
C16 U1 C5 80.9(3) . . ?
C16 U1 C6 101.9(3) . . ?
C16 U1 C6 128.8(3) . 7_565 ?
P2 K1 U1 41.32(2) . . ?
P2 K1 C23 76.2(2) . . ?
P2 K1 C24 93.37(16) . . ?
P2 K1 C26 122.99(17) . . ?
P2 K1 C27 103.85(16) . . ?
P2 K1 C28 81.20(18) . . ?
C10 K1 U1 53.9(3) . . ?
C10 K1 P2 81.1(3) . . ?
C10 K1 C11 24.9(3) . . ?
C10 K1 C12 43.8(3) . . ?
C10 K1 C17 87.08(17) . . ?
C10 K1 C23 138.1(4) . . ?
C10 K1 C24 160.5(4) . . ?
C10 K1 C25 151.1(4) . . ?
C10 K1 C26 127.2(4) . . ?
C10 K1 C27 114.1(4) . . ?
C10 K1 C28 118.2(4) . . ?
C11 K1 U1 66.7(3) . . ?
C11 K1 P2 77.7(4) . . ?
C11 K1 C12 24.5(2) . . ?
C11 K1 C17 110.0(3) . . ?
C11 K1 C23 114.5(4) . . ?
C11 K1 C24 135.6(4) . . ?
C11 K1 C25 131.9(3) . . ?
C11 K1 C26 108.1(3) . . ?
C11 K1 C27 90.7(4) . . ?
C11 K1 C28 93.4(4) . . ?
C12 K1 U1 91.2(3) . . ?
C12 K1 P2 96.2(3) . . ?
C12 K1 C17 130.6(3) . . ?
C12 K1 C23 104.4(4) . . ?
C12 K1 C24 119.3(4) . . ?
C12 K1 C25 108.9(3) . . ?
C12 K1 C26 84.7(3) . . ?
C12 K1 C27 70.7(4) . . ?
C12 K1 C28 80.5(4) . . ?
C13 K1 U1 105.8(3) . . ?
C13 K1 P2 120.5(3) . . ?
C13 K1 C10 52.1(4) . . ?
C13 K1 C11 43.9(4) . . ?
C13 K1 C12 24.8(2) . . ?
C13 K1 C15 44.4(3) . . ?
C13 K1 C17 126.3(3) . . ?
C13 K1 C18 103.9(3) . . ?
C13 K1 C22 146.2(4) . . ?
C13 K1 C23 113.1(3) . . ?
C13 K1 C24 118.1(3) . . ?
C13 K1 C25 99.3(3) . . ?
C13 K1 C26 76.5(3) . . ?
C13 K1 C27 72.1(3) . . ?
C13 K1 C28 90.2(3) . . ?
C14 K1 U1 94.7(2) . . ?
C14 K1 P2 125.2(2) . . ?
C14 K1 C10 44.5(3) . . ?
C14 K1 C11 50.9(4) . . ?
C14 K1 C12 43.5(3) . . ?
C14 K1 C13 25.3(2) . . ?
C14 K1 C15 25.2(2) . . ?
C14 K1 C17 101.5(3) . . ?
C14 K1 C18 78.7(3) . . ?
C14 K1 C22 121.1(4) . . ?
C14 K1 C23 137.1(3) . . ?
C14 K1 C24 135.0(3) . . ?
C14 K1 C25 111.8(3) . . ?
C14 K1 C26 93.4(3) . . ?
C14 K1 C27 95.3(3) . . ?
C14 K1 C28 115.1(3) . . ?
C15 K1 U1 69.7(2) . . ?
C15 K1 P2 104.1(2) . . ?
C15 K1 C10 24.9(2) . . ?
C15 K1 C11 43.2(4) . . ?
C15 K1 C12 50.3(4) . . ?
C15 K1 C17 83.5(3) . . ?
C15 K1 C18 64.96(16) . . ?
C15 K1 C22 107.2(3) . . ?
C15 K1 C23 154.7(3) . . ?
C15 K1 C24 160.2(3) . . ?
C15 K1 C25 136.7(3) . . ?
C15 K1 C26 118.3(3) . . ?
C15 K1 C27 116.3(3) . . ?
C15 K1 C28 130.8(3) . . ?
C17 K1 U1 51.6(3) . . ?
C17 K1 P2 76.9(3) . . ?
C17 K1 C23 120.4(4) . . ?
C17 K1 C24 110.0(3) . . ?
C17 K1 C25 117.9(3) . . ?
C17 K1 C26 140.1(3) . . ?
C17 K1 C27 158.7(3) . . ?
C17 K1 C28 143.3(3) . . ?
C18 K1 U1 62.6(2) . . ?
C18 K1 P2 97.3(2) . . ?
C18 K1 C10 76.8(3) . . ?
C18 K1 C11 101.8(3) . . ?
C18 K1 C12 115.3(4) . . ?
C18 K1 C17 24.6(2) . . ?
C18 K1 C23 140.3(4) . . ?
C18 K1 C24 122.6(4) . . ?
C18 K1 C25 119.6(3) . . ?
C18 K1 C26 133.5(3) . . ?
C18 K1 C27 157.3(3) . . ?
C18 K1 C28 164.2(4) . . ?
C19 K1 U1 87.3(2) . . ?
C19 K1 P2 120.7(3) . . ?
C19 K1 C10 89.6(3) . . ?
C19 K1 C11 112.7(4) . . ?
C19 K1 C12 116.0(4) . . ?
C19 K1 C13 96.2(3) . . ?
C19 K1 C14 72.9(2) . . ?
C19 K1 C15 69.9(3) . . ?
C19 K1 C17 44.1(3) . . ?
C19 K1 C18 24.8(2) . . ?
C19 K1 C22 51.0(4) . . ?
C19 K1 C23 132.3(3) . . ?
C19 K1 C24 109.1(3) . . ?
C19 K1 C25 98.7(3) . . ?
C19 K1 C26 109.0(3) . . ?
C19 K1 C27 132.5(3) . . ?
C19 K1 C28 148.2(3) . . ?
C20 K1 U1 103.7(3) . . ?
C20 K1 P2 123.7(3) . . ?
C20 K1 C10 115.1(3) . . ?
C20 K1 C11 137.4(4) . . ?
C20 K1 C12 133.8(3) . . ?
C20 K1 C13 109.8(3) . . ?
C20 K1 C14 91.2(3) . . ?
C20 K1 C15 94.1(3) . . ?
C20 K1 C17 52.7(4) . . ?
C20 K1 C18 44.6(3) . . ?
C20 K1 C19 25.6(2) . . ?
C20 K1 C21 26.1(3) . . ?
C20 K1 C22 44.8(4) . . ?
C20 K1 C23 106.8(3) . . ?
C20 K1 C24 83.5(3) . . ?
C20 K1 C25 75.2(3) . . ?
C20 K1 C26 90.7(3) . . ?
C20 K1 C27 114.6(3) . . ?
C20 K1 C28 123.9(3) . . ?
C21 K1 U1 93.9(3) . . ?
C21 K1 P2 100.6(3) . . ?
C21 K1 C10 128.2(3) . . ?
C21 K1 C11 153.0(3) . . ?
C21 K1 C12 159.7(2) . . ?
C21 K1 C13 135.8(3) . . ?
C21 K1 C14 116.4(3) . . ?
C21 K1 C15 113.7(4) . . ?
C21 K1 C17 44.8(3) . . ?
C21 K1 C18 51.4(4) . . ?
C21 K1 C19 44.8(3) . . ?
C21 K1 C22 25.1(2) . . ?
C21 K1 C23 90.7(4) . . ?
C21 K1 C24 71.1(4) . . ?
C21 K1 C25 73.4(3) . . ?
C21 K1 C26 95.5(3) . . ?
C21 K1 C27 115.5(4) . . ?
C21 K1 C28 113.1(4) . . ?
C22 K1 U1 69.2(3) . . ?
C22 K1 P2 78.9(3) . . ?
C22 K1 C10 111.9(3) . . ?
C22 K1 C11 133.63(18) . . ?
C22 K1 C12 155.5(3) . . ?
C22 K1 C17 25.0(2) . . ?
C22 K1 C18 43.1(3) . . ?
C22 K1 C23 97.7(4) . . ?
C22 K1 C24 85.0(4) . . ?
C22 K1 C25 94.4(3) . . ?
C22 K1 C26 118.2(3) . . ?
C22 K1 C27 133.8(4) . . ?
C22 K1 C28 121.7(4) . . ?
C23 K1 U1 117.1(2) . . ?
C24 K1 U1 130.02(17) . . ?
C24 K1 C23 23.9(2) . . ?
C25 K1 U1 153.40(14) . . ?
C25 K1 P2 116.82(16) . . ?
C25 K1 C23 42.2(2) . . ?
C25 K1 C24 23.96(18) . . ?
C25 K1 C26 24.25(18) . . ?
C25 K1 C27 42.4(2) . . ?
C25 K1 C28 49.5(3) . . ?
C26 K1 U1 163.32(15) . . ?
C26 K1 C23 49.1(3) . . ?
C26 K1 C24 42.3(2) . . ?
C27 K1 U1 140.06(16) . . ?
C27 K1 C23 41.9(2) . . ?
C27 K1 C24 48.9(2) . . ?
C27 K1 C26 24.12(18) . . ?
C28 K1 U1 120.83(19) . . ?
C28 K1 C23 24.03(18) . . ?
C28 K1 C24 42.3(2) . . ?
C28 K1 C26 42.5(2) . . ?
C28 K1 C27 23.93(19) . . ?
C1 P1 U1 69.20(9) . . ?
C1 P1 U1 69.20(9) 7_565 . ?
C1 P1 C1 90.1(2) . 7_565 ?
U1 P2 K1 91.29(3) . . ?
C5 P2 U1 68.70(11) . . ?
C5 P2 U1 68.70(11) 7_565 . ?
C5 P2 K1 127.74(11) . . ?
C5 P2 K1 127.74(11) 7_565 . ?
C5 P2 C5 90.4(2) . 7_565 ?
P1 C1 U1 75.28(10) . . ?
C2 C1 U1 79.08(16) . . ?
C2 C1 P1 112.2(2) . . ?
C2 C1 C3 124.7(3) . . ?
C3 C1 U1 116.2(2) . . ?
C3 C1 P1 123.1(2) . . ?
C1 C2 U1 72.86(16) . . ?
C1 C2 C2 112.70(18) . 7_565 ?
C1 C2 C4 124.4(3) . . ?
C2 C2 U1 75.92(6) 7_565 . ?
C2 C2 C4 122.61(18) 7_565 . ?
C4 C2 U1 124.35(19) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
P2 C5 U1 76.05(11) . . ?
C6 C5 U1 76.94(17) . . ?
C6 C5 P2 112.0(2) . . ?
C6 C5 C7 123.5(3) . . ?
C7 C5 U1 121.4(2) . . ?
C7 C5 P2 124.0(3) . . ?
C5 C6 U1 74.88(17) . . ?
C5 C6 C6 112.81(19) . 7_565 ?
C5 C6 C8 122.8(3) . . ?
C6 C6 U1 75.66(6) 7_565 . ?
C6 C6 C8 124.05(19) 7_565 . ?
C8 C6 U1 123.2(2) . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
U1 C9 H9A 104.5 . . ?
U1 C9 H9B 104.5 . . ?
H9A C9 H9B 105.7 . . ?
C10 C9 U1 130.9(16) . . ?
C10 C9 H9A 104.5 . . ?
C10 C9 H9B 104.5 . . ?
C9 C10 K1 111.7(17) . . ?
C11 C10 K1 77.6(18) . . ?
C11 C10 C9 119.7(12) . . ?
C15 C10 K1 74.9(13) . . ?
C15 C10 C9 123.5(12) . . ?
C15 C10 C11 116.5(7) . . ?
K1 C11 H11 115.4 . . ?
C10 C11 K1 77.4(18) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 K1 78.4(18) . . ?
C12 C11 C10 121.5(8) . . ?
C12 C11 H11 119.2 . . ?
K1 C12 H12 120.7 . . ?
C11 C12 K1 77.1(18) . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.5(8) . . ?
C13 C12 K1 73.6(13) . . ?
C13 C12 H12 119.7 . . ?
K1 C13 H13 112.0 . . ?
C12 C13 K1 81.6(13) . . ?
C12 C13 H13 120.8 . . ?
C14 C13 K1 76.2(11) . . ?
C14 C13 C12 118.5(8) . . ?
C14 C13 H13 120.8 . . ?
K1 C14 H14 113.0 . . ?
C13 C14 K1 78.5(11) . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.6(7) . . ?
C15 C14 K1 79.2(10) . . ?
C15 C14 H14 119.7 . . ?
K1 C15 H15 115.7 . . ?
C10 C15 K1 80.2(14) . . ?
C10 C15 H15 118.9 . . ?
C14 C15 K1 75.6(9) . . ?
C14 C15 C10 122.1(7) . . ?
C14 C15 H15 118.9 . . ?
U1 C16 H16A 108.0 . . ?
U1 C16 H16B 108.0 . . ?
H16A C16 H16B 107.3 . . ?
C17 C16 U1 117.1(13) . . ?
C17 C16 H16A 108.0 . . ?
C17 C16 H16B 108.0 . . ?
C16 C17 K1 122.4(15) . . ?
C18 C17 K1 75.9(13) . . ?
C18 C17 C16 119.3(11) . . ?
C18 C17 C22 116.3(7) . . ?
C22 C17 K1 75.4(15) . . ?
C22 C17 C16 124.2(11) . . ?
K1 C18 H18 118.9 . . ?
C17 C18 K1 79.5(14) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 K1 73.4(11) . . ?
C19 C18 C17 121.9(8) . . ?
C19 C18 H18 119.0 . . ?
K1 C19 H19 114.8 . . ?
C18 C19 K1 81.8(12) . . ?
C18 C19 H19 119.3 . . ?
C18 C19 C20 121.4(8) . . ?
C20 C19 K1 74.4(11) . . ?
C20 C19 H19 119.3 . . ?
K1 C20 H20 112.3 . . ?
C19 C20 K1 80.0(11) . . ?
C19 C20 H20 120.9 . . ?
C19 C20 C21 118.1(8) . . ?
C21 C20 K1 77.5(12) . . ?
C21 C20 H20 120.9 . . ?
K1 C21 H21 110.5 . . ?
C20 C21 K1 76.5(12) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 K1 83.6(16) . . ?
C22 C21 C20 120.8(8) . . ?
C22 C21 H21 119.6 . . ?
K1 C22 H22 120.7 . . ?
C17 C22 K1 79.6(15) . . ?
C17 C22 H22 119.3 . . ?
C21 C22 K1 71.3(15) . . ?
C21 C22 C17 121.3(8) . . ?
C21 C22 H22 119.3 . . ?
K1 C23 H23 117.6 . . ?
C24 C23 K1 76.8(10) . . ?
C24 C23 H23 120.2 . . ?
C24 C23 C28 119.7(9) . . ?
C28 C23 K1 76.3(15) . . ?
C28 C23 H23 120.2 . . ?
K1 C24 H24 114.2 . . ?
C23 C24 K1 79.4(10) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 K1 77.2(8) . . ?
C25 C24 C23 120.7(8) . . ?
C25 C24 H24 119.6 . . ?
K1 C25 H25 113.2 . . ?
C24 C25 K1 78.8(8) . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 119.9(8) . . ?
C26 C25 K1 78.4(8) . . ?
C26 C25 H25 120.0 . . ?
K1 C26 H26 115.0 . . ?
C25 C26 K1 77.3(8) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 K1 77.9(7) . . ?
C27 C26 C25 118.9(8) . . ?
C27 C26 H26 120.5 . . ?
K1 C27 H27 115.2 . . ?
C26 C27 K1 78.0(7) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 K1 77.9(9) . . ?
C28 C27 C26 121.2(7) . . ?
C28 C27 H27 119.4 . . ?
K1 C28 H28 112.4 . . ?
C23 C28 K1 79.7(15) . . ?
C23 C28 H28 120.3 . . ?
C27 C28 K1 78.2(8) . . ?
C27 C28 C23 119.4(9) . . ?
C27 C28 H28 120.3 . . ?

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
U1 P1 C1 C2 -71.43(19) . . . . ?
U1 P1 C1 C3 111.9(3) . . . . ?
U1 P2 C5 C6 69.4(2) . . . . ?
U1 P2 C5 C7 -118.6(3) . . . . ?
U1 C1 C2 C2 -66.12(8) . . . 7_565 ?
U1 C1 C2 C4 120.3(3) . . . . ?
U1 C5 C6 C6 66.93(9) . . . 7_565 ?
U1 C5 C6 C8 -120.0(3) . . . . ?
U1 C9 C10 K1 -5.8(15) . . . . ?
U1 C9 C10 C11 82(3) . . . . ?
U1 C9 C10 C15 -92(3) . . . . ?
U1 C16 C17 K1 -11.2(14) . . . . ?
U1 C16 C17 C18 80(2) . . . . ?
U1 C16 C17 C22 -105(3) . . . . ?
K1 P2 C5 U1 74.26(11) . . . . ?
K1 P2 C5 C6 143.70(18) . . . . ?
K1 P2 C5 C7 -44.4(4) . . . . ?
K1 C10 C11 C12 -68(3) . . . . ?
K1 C10 C15 C14 66.0(18) . . . . ?
K1 C11 C12 C13 -62(2) . . . . ?
K1 C12 C13 C14 -69.3(18) . . . . ?
K1 C13 C14 C15 -70.0(16) . . . . ?
K1 C14 C15 C10 -68(2) . . . . ?
K1 C17 C18 C19 -63(2) . . . . ?
K1 C17 C22 C21 60(3) . . . . ?
K1 C18 C19 C20 -66.1(17) . . . . ?
K1 C19 C20 C21 -69.9(18) . . . . ?
K1 C20 C21 C22 -74(2) . . . . ?
K1 C21 C22 C17 -65(3) . . . . ?
K1 C23 C24 C25 -68.1(14) . . . . ?
K1 C23 C28 C27 70.0(18) . . . . ?
K1 C24 C25 C26 -69.5(12) . . . . ?
K1 C25 C26 C27 -68.3(12) . . . . ?
K1 C26 C27 C28 -67.7(13) . . . . ?
K1 C27 C28 C23 -71(2) . . . . ?
P1 C1 C2 U1 69.02(15) . . . . ?
P1 C1 C2 C2 2.9(2) . . . 7_565 ?
P1 C1 C2 C4 -170.7(2) . . . . ?
P2 C5 C6 U1 -68.87(17) . . . . ?
P2 C5 C6 C6 -1.9(2) . . . 7_565 ?
P2 C5 C6 C8 171.1(2) . . . . ?
C1 P1 C1 U1 67.64(12) 7_565 . . . ?
C1 P1 C1 C2 -3.8(3) 7_565 . . . ?
C1 P1 C1 C3 179.6(2) 7_565 . . . ?
C3 C1 C2 U1 -114.4(3) . . . . ?
C3 C1 C2 C2 179.5(2) . . . 7_565 ?
C3 C1 C2 C4 5.9(5) . . . . ?
C5 P2 C5 U1 -66.90(13) 7_565 . . . ?
C5 P2 C5 C6 2.5(3) 7_565 . . . ?
C5 P2 C5 C7 174.5(2) 7_565 . . . ?
C7 C5 C6 U1 119.2(3) . . . . ?
C7 C5 C6 C6 -173.9(3) . . . 7_565 ?
C7 C5 C6 C8 -0.8(5) . . . . ?
C9 C10 C11 K1 -108(3) . . . . ?
C9 C10 C11 C12 -176(3) . . . . ?
C9 C10 C15 K1 106(3) . . . . ?
C9 C10 C15 C14 172(2) . . . . ?
C10 C11 C12 K1 67(3) . . . . ?
C10 C11 C12 C13 5(5) . . . . ?
C11 C10 C15 K1 -68(3) . . . . ?
C11 C10 C15 C14 -2(4) . . . . ?
C11 C12 C13 K1 64(3) . . . . ?
C11 C12 C13 C14 -6(4) . . . . ?
C12 C13 C14 K1 72(2) . . . . ?
C12 C13 C14 C15 2(3) . . . . ?
C13 C14 C15 K1 69.6(17) . . . . ?
C13 C14 C15 C10 1(3) . . . . ?
C15 C10 C11 K1 66(2) . . . . ?
C15 C10 C11 C12 -2(5) . . . . ?
C16 C17 C18 K1 -120(2) . . . . ?
C16 C17 C18 C19 178(2) . . . . ?
C16 C17 C22 K1 119(2) . . . . ?
C16 C17 C22 C21 180(3) . . . . ?
C17 C18 C19 K1 66(2) . . . . ?
C17 C18 C19 C20 0(3) . . . . ?
C18 C17 C22 K1 -66(2) . . . . ?
C18 C17 C22 C21 -5(4) . . . . ?
C18 C19 C20 K1 69.9(18) . . . . ?
C18 C19 C20 C21 0(3) . . . . ?
C19 C20 C21 K1 71.3(17) . . . . ?
C19 C20 C21 C22 -3(3) . . . . ?
C20 C21 C22 K1 70(2) . . . . ?
C20 C21 C22 C17 5(4) . . . . ?
C22 C17 C18 K1 66(2) . . . . ?
C22 C17 C18 C19 3(4) . . . . ?
C23 C24 C25 K1 69.2(16) . . . . ?
C23 C24 C25 C26 0(2) . . . . ?
C24 C23 C28 K1 -66(2) . . . . ?
C24 C23 C28 C27 4(4) . . . . ?
C24 C25 C26 K1 69.7(13) . . . . ?
C24 C25 C26 C27 1(2) . . . . ?
C25 C26 C27 K1 68.0(12) . . . . ?
C25 C26 C27 C28 0(2) . . . . ?
C26 C27 C28 K1 67.7(13) . . . . ?
C26 C27 C28 C23 -3(3) . . . . ?
C28 C23 C24 K1 66(2) . . . . ?
C28 C23 C24 C25 -3(3) . . . . ?

_olex2_date_sample_completion    2021-07-10
_olex2_date_sample_data_collection 2021-07-10
_olex2_date_sample_submission    2021-07-10
_olex2_exptl_crystal_mounting_method 
'From a glass microfibre into a quartz capillary, then sealed at both ends using capillary wax. The outside was then coated with Hard As Nails(TM) clear polish to provide shatter resistance.'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.320
_oxdiff_exptl_absorpt_empirical_full_min 0.474
####################################################################### 
# 
# 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_ms0701
_database_code_depnum_ccdc_archive 'CCDC 2193346'
loop_
_audit_author_name
_audit_author_address
'George Whitehead'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2022-07-28 deposited with the CCDC.	2022-10-28 downloaded from the CCDC.
;

_manchester_internal_validation_user GFSW

_refine_special_details          
'Disordered toluene and benzene moieties were modelled as disordered over two positions as non-interacting parts accross a special position. The occupancy for disordered groups modelled as non-interacting parts were fixed at 50%. All disordered phenyl sp2 bonds were refined to have simlar 1,2- and 1,3- bond distances. Similar neighbour atomic displacement parameter and rigid bond restraints were applied to the disordered species on account of the close overlap of disordered species.'

_audit_creation_date             2022-07-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
conrad.goodwin@manchester.ac.uk
george.whitehead@manchester.ac.uk
bscott@lanl.gov
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H38 K P2 Pu, C6 H6'
_chemical_formula_sum            'C36 H44 K P2 Pu'
_chemical_formula_weight         819.75
_chemical_melting_point          ?
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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pu Pu -9.4100 4.3056 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   23.3784(7)
_cell_length_b                   15.1956(6)
_cell_length_c                   9.8873(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3512.45(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8304
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.9060
_cell_measurement_theta_min      1.7560
_shelx_estimated_absorpt_T_max   0.783
_shelx_estimated_absorpt_T_min   0.779
_exptl_absorpt_coefficient_mu    2.108
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.54a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1612
_exptl_crystal_preparation       'By CAPG.'
_exptl_crystal_recrystallization_method 'From deuterated benzene.'
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.122
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            25437
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.679
_diffrn_reflns_theta_min         2.198
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.02 136.98   0.50   10.00    --  -28.53  73.75 129.15  406
  2  ω    -66.02 136.98   0.50   10.00    --  -28.53  73.75 -58.48  406
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3016
_reflns_number_total             3460
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.058
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3460
_refine_ls_number_restraints     409
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0251
_refine_ls_restrained_S_all      0.987
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0262P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0544
_refine_ls_wR_factor_ref         0.0571

_olex2_refinement_description    
;
1. Restrained distances
 C17-C18 \\sim C18-C19 \\sim C19-C20 \\sim C20-C21 \\sim C21-C22 \\sim C17-C22
\\sim C10-C11 \\sim C12-C11
 \\sim C13-C12 \\sim C14-C13 \\sim C15-C14 \\sim C10-C15
 with sigma of 0.02
 C17-C21 \\sim C18-C22 \\sim C20-C22 \\sim C19-C21 \\sim C18-C20 \\sim C17-C19
\\sim C10-C14 \\sim C15-C13
 \\sim C14-C12 \\sim C13-C11 \\sim C10-C12 \\sim C15-C11
 with sigma of 0.02
 C10-C9 \\sim C17-C16
 with sigma of 0.02
 C27-C23 \\sim C28-C24 \\sim C25-C23 \\sim C24-C26 \\sim C25-C27 \\sim C28-C26
 with sigma of 0.02
 C28-C23 \\sim C24-C23 \\sim C25-C24 \\sim C25-C26 \\sim C27-C26 \\sim C28-C27
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim
C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
3. Rigid body (RIGU) restrains
 C23, C24, C25, C26, C27, C28
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C9, C10, C11, C12, C13, C14, C15, C16, C17, C18, C19, C20, C21, C22
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: C9(0.5) H9A(0.5) H9B(0.5) C10(0.5) C11(0.5) H11(0.5) C12(0.5)
 H12(0.5) C13(0.5) H13(0.5) C14(0.5) H14(0.5) C15(0.5) H15(0.5) C16(0.5)
 H16A(0.5) H16B(0.5) C17(0.5) C18(0.5) H18(0.5) C19(0.5) H19(0.5) C20(0.5)
 H20(0.5) C21(0.5) H21(0.5) C22(0.5) H22(0.5) C23(0.5) H23(0.5) C24(0.5)
 H24(0.5) C25(0.5) H25(0.5) C26(0.5) H26(0.5) C27(0.5) H27(0.5) C28(0.5)
 H28(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C16(H16A,H16B)
5.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C18(H18), C19(H19),
 C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27),
  C28(H28)
5.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Pu1 Pu 0.59734(2) 0.250000 0.29867(2) 0.01933(7) Uani 1 2 d S T P A .
K1 K 0.78029(5) 0.250000 0.44319(12) 0.0319(3) Uani 1 2 d S T P A .
P1 P 0.47424(5) 0.250000 0.23160(14) 0.0298(3) Uani 1 2 d S T P A .
P2 P 0.64920(6) 0.250000 0.57417(14) 0.0411(4) Uani 1 2 d S T P A .
C1 C 0.51093(15) 0.1674(3) 0.1386(4) 0.0300(9) Uani 1 1 d . . . . .
C2 C 0.54596(14) 0.2032(2) 0.0365(4) 0.0287(8) Uani 1 1 d . . . . .
C3 C 0.50190(18) 0.0698(3) 0.1623(4) 0.0419(10) Uani 1 1 d . . . . .
H3A H 0.538737 0.039209 0.157035 0.063 Uiso 1 1 calc R U . . .
H3B H 0.476001 0.046387 0.093223 0.063 Uiso 1 1 calc R U . . .
H3C H 0.485134 0.060731 0.252112 0.063 Uiso 1 1 calc R U . . .
C4 C 0.57550(17) 0.1491(3) -0.0718(4) 0.0404(10) Uani 1 1 d . . . . .
H4A H 0.551837 0.148196 -0.153617 0.061 Uiso 1 1 calc R U . . .
H4B H 0.580993 0.088804 -0.039104 0.061 Uiso 1 1 calc R U . . .
H4C H 0.612758 0.175328 -0.092713 0.061 Uiso 1 1 calc R U . . .
C5 C 0.59631(16) 0.3326(3) 0.5587(4) 0.0348(9) Uani 1 1 d . . . . .
C6 C 0.54127(15) 0.2970(2) 0.5496(3) 0.0281(8) Uani 1 1 d . . . . .
C7 C 0.6074(2) 0.4305(3) 0.5751(5) 0.0728(18) Uani 1 1 d . . . . .
H7A H 0.647909 0.440119 0.595716 0.109 Uiso 1 1 calc R U . . .
H7B H 0.583890 0.453466 0.649225 0.109 Uiso 1 1 calc R U . . .
H7C H 0.597506 0.461058 0.491032 0.109 Uiso 1 1 calc R U . . .
C8 C 0.48709(18) 0.3529(3) 0.5559(4) 0.0488(12) Uani 1 1 d . . . . .
H8A H 0.454829 0.319209 0.519485 0.073 Uiso 1 1 calc R U . . .
H8B H 0.492473 0.406442 0.502126 0.073 Uiso 1 1 calc R U . . .
H8C H 0.479190 0.368898 0.650053 0.073 Uiso 1 1 calc R U . . .
C9 C 0.6599(6) 0.1257(12) 0.2107(18) 0.036(3) Uani 0.5 1 d D U P A -1
H9A H 0.638218 0.070974 0.228235 0.044 Uiso 0.5 1 calc R U P A -1
H9B H 0.660827 0.132973 0.111261 0.044 Uiso 0.5 1 calc R U P A -1
C10 C 0.7203(5) 0.106(3) 0.252(3) 0.036(5) Uani 0.5 1 d D U P A -1
C11 C 0.7325(7) 0.058(2) 0.370(3) 0.030(4) Uani 0.5 1 d D U P A -1
H11 H 0.701839 0.038474 0.425270 0.036 Uiso 0.5 1 calc R U P A -1
C12 C 0.7884(7) 0.0391(19) 0.408(2) 0.034(3) Uani 0.5 1 d D U P A -1
H12 H 0.795072 0.003298 0.485551 0.041 Uiso 0.5 1 calc R U P A -1
C13 C 0.8349(6) 0.0719(14) 0.3348(16) 0.033(3) Uani 0.5 1 d D U P A -1
H13 H 0.873019 0.061823 0.364127 0.039 Uiso 0.5 1 calc R U P A -1
C14 C 0.8237(5) 0.1198(11) 0.2173(14) 0.029(3) Uani 0.5 1 d D U P A -1
H14 H 0.854649 0.142788 0.166068 0.035 Uiso 0.5 1 calc R U P A -1
C15 C 0.7675(6) 0.1343(17) 0.1741(19) 0.032(3) Uani 0.5 1 d D U P A -1
H15 H 0.760960 0.163768 0.090695 0.038 Uiso 0.5 1 calc R U P A -1
C16 C 0.6492(6) 0.3976(11) 0.2400(17) 0.031(3) Uani 0.5 1 d D U P A -1
H16A H 0.640261 0.411682 0.144572 0.038 Uiso 0.5 1 calc R U P A -1
H16B H 0.631700 0.444315 0.296140 0.038 Uiso 0.5 1 calc R U P A -1
C17 C 0.7128(5) 0.404(2) 0.257(3) 0.029(3) Uani 0.5 1 d D U P A -1
C18 C 0.7502(6) 0.3628(18) 0.165(2) 0.038(3) Uani 0.5 1 d D U P A -1
H18 H 0.734788 0.331068 0.090737 0.045 Uiso 0.5 1 calc R U P A -1
C19 C 0.8091(6) 0.3673(13) 0.1814(16) 0.042(4) Uani 0.5 1 d D U P A -1
H19 H 0.833294 0.340201 0.116421 0.050 Uiso 0.5 1 calc R U P A -1
C20 C 0.8334(6) 0.4109(13) 0.2910(16) 0.038(4) Uani 0.5 1 d D U P A -1
H20 H 0.873707 0.411078 0.304098 0.045 Uiso 0.5 1 calc R U P A -1
C21 C 0.7973(7) 0.454(2) 0.381(2) 0.042(4) Uani 0.5 1 d D U P A -1
H21 H 0.813022 0.483981 0.456975 0.050 Uiso 0.5 1 calc R U P A -1
C22 C 0.7380(7) 0.454(2) 0.361(3) 0.033(5) Uani 0.5 1 d D U P A -1
H22 H 0.714361 0.488342 0.418996 0.039 Uiso 0.5 1 calc R U P A -1
C23 C 0.8018(7) 0.2803(8) 0.775(2) 0.056(4) Uani 0.5 1 d D U P A -1
H23 H 0.768660 0.298661 0.822698 0.067 Uiso 0.5 1 calc R U P A -1
C24 C 0.8381(5) 0.3429(7) 0.7176(16) 0.051(3) Uani 0.5 1 d D U P A -1
H24 H 0.830224 0.403827 0.727993 0.062 Uiso 0.5 1 calc R U P A -1
C25 C 0.8860(5) 0.3156(6) 0.6452(13) 0.048(4) Uani 0.5 1 d D U P A -1
H25 H 0.911127 0.358001 0.607244 0.058 Uiso 0.5 1 calc R U P A -1
C26 C 0.8971(5) 0.2260(5) 0.6284(13) 0.049(4) Uani 0.5 1 d D U P A -1
H26 H 0.929115 0.207490 0.576490 0.058 Uiso 0.5 1 calc R U P A -1
C27 C 0.8614(5) 0.1640(7) 0.6874(15) 0.054(3) Uani 0.5 1 d D U P A -1
H27 H 0.869157 0.103013 0.676989 0.065 Uiso 0.5 1 calc R U P A -1
C28 C 0.8140(6) 0.1915(9) 0.762(2) 0.056(4) Uani 0.5 1 d D U P A -1
H28 H 0.789986 0.149116 0.804208 0.067 Uiso 0.5 1 calc R U P A -1


_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
Pu1 K1 4.5094(11) . ?
Pu1 P1 2.9533(13) . ?
Pu1 P2 2.9816(14) . ?
Pu1 C1 2.857(3) . ?
Pu1 C1 2.857(3) 7_565 ?
Pu1 C2 2.945(3) 7_565 ?
Pu1 C2 2.945(3) . ?
Pu1 C5 2.861(4) . ?
Pu1 C5 2.861(4) 7_565 ?
Pu1 C6 2.895(3) . ?
Pu1 C6 2.895(3) 7_565 ?
Pu1 C9 2.542(19) . ?
Pu1 C16 2.614(19) . ?
K1 P2 3.3270(18) . ?
K1 C10 3.21(4) . ?
K1 C11 3.20(3) . ?
K1 C12 3.23(3) . ?
K1 C13 3.18(2) . ?
K1 C14 3.152(17) . ?
K1 C15 3.20(3) . ?
K1 C17 3.37(4) . ?
K1 C18 3.32(3) . ?
K1 C19 3.21(2) . ?
K1 C20 3.13(2) . ?
K1 C21 3.19(3) . ?
K1 C22 3.36(4) . ?
K1 C23 3.35(2) . ?
K1 C24 3.344(16) . ?
K1 C25 3.330(13) . ?
K1 C26 3.308(14) . ?
K1 C27 3.336(15) . ?
K1 C28 3.37(2) . ?
P1 C1 1.777(4) . ?
P1 C1 1.777(4) 7_565 ?
P2 C5 1.769(4) . ?
P2 C5 1.769(4) 7_565 ?
C1 C2 1.410(5) . ?
C1 C3 1.516(5) . ?
C2 C2 1.423(7) 7_565 ?
C2 C4 1.516(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.399(5) . ?
C5 C7 1.519(6) . ?
C6 C6 1.429(7) 7_565 ?
C6 C8 1.526(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.499(11) . ?
C10 C11 1.410(10) . ?
C10 C15 1.409(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.400(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.395(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.400(9) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.499(11) . ?
C17 C18 1.407(10) . ?
C17 C22 1.411(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.391(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.393(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.400(10) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.394(10) . ?
C23 C28 1.386(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.391(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.396(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.388(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.395(11) . ?
C28 H28 0.9500 . ?

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
P1 Pu1 K1 174.51(3) . . ?
P1 Pu1 P2 126.97(4) . . ?
P2 Pu1 K1 47.53(3) . . ?
C1 Pu1 K1 147.80(8) 7_565 . ?
C1 Pu1 K1 147.80(8) . . ?
C1 Pu1 P1 35.57(8) 7_565 . ?
C1 Pu1 P1 35.57(8) . . ?
C1 Pu1 P2 142.52(8) 7_565 . ?
C1 Pu1 P2 142.52(8) . . ?
C1 Pu1 C1 52.16(16) 7_565 . ?
C1 Pu1 C2 28.08(10) . . ?
C1 Pu1 C2 47.95(10) . 7_565 ?
C1 Pu1 C2 28.08(10) 7_565 7_565 ?
C1 Pu1 C2 47.95(10) 7_565 . ?
C1 Pu1 C5 107.39(11) 7_565 . ?
C1 Pu1 C5 107.39(11) . 7_565 ?
C1 Pu1 C5 133.21(11) 7_565 7_565 ?
C1 Pu1 C5 133.20(11) . . ?
C1 Pu1 C6 92.64(10) 7_565 . ?
C1 Pu1 C6 92.64(10) . 7_565 ?
C1 Pu1 C6 105.25(10) 7_565 7_565 ?
C1 Pu1 C6 105.25(10) . . ?
C2 Pu1 K1 131.75(7) 7_565 . ?
C2 Pu1 K1 131.75(7) . . ?
C2 Pu1 P1 53.47(7) . . ?
C2 Pu1 P1 53.47(7) 7_565 . ?
C2 Pu1 P2 165.99(7) 7_565 . ?
C2 Pu1 P2 165.99(7) . . ?
C2 Pu1 C2 27.98(14) 7_565 . ?
C5 Pu1 K1 73.93(8) 7_565 . ?
C5 Pu1 K1 73.93(8) . . ?
C5 Pu1 P1 101.16(8) . . ?
C5 Pu1 P1 101.16(8) 7_565 . ?
C5 Pu1 P2 35.16(8) . . ?
C5 Pu1 P2 35.16(8) 7_565 . ?
C5 Pu1 C2 153.35(10) . . ?
C5 Pu1 C2 132.98(11) 7_565 . ?
C5 Pu1 C2 153.35(10) 7_565 7_565 ?
C5 Pu1 C2 132.98(11) . 7_565 ?
C5 Pu1 C5 52.04(16) . 7_565 ?
C5 Pu1 C6 28.11(10) . . ?
C5 Pu1 C6 28.12(10) 7_565 7_565 ?
C5 Pu1 C6 48.28(10) . 7_565 ?
C5 Pu1 C6 48.28(10) 7_565 . ?
C6 Pu1 K1 99.08(7) . . ?
C6 Pu1 K1 99.08(7) 7_565 . ?
C6 Pu1 P1 75.60(7) 7_565 . ?
C6 Pu1 P1 75.60(7) . . ?
C6 Pu1 P2 53.22(7) . . ?
C6 Pu1 P2 53.22(7) 7_565 . ?
C6 Pu1 C2 129.01(10) 7_565 7_565 ?
C6 Pu1 C2 120.67(10) 7_565 . ?
C6 Pu1 C2 129.01(10) . . ?
C6 Pu1 C2 120.67(10) . 7_565 ?
C6 Pu1 C6 28.57(14) . 7_565 ?
C9 Pu1 K1 64.0(4) . . ?
C9 Pu1 P1 119.0(4) . . ?
C9 Pu1 P2 94.5(4) . . ?
C9 Pu1 C1 83.7(4) . . ?
C9 Pu1 C1 123.0(4) . 7_565 ?
C9 Pu1 C2 75.8(4) . . ?
C9 Pu1 C2 96.5(4) . 7_565 ?
C9 Pu1 C5 89.2(3) . 7_565 ?
C9 Pu1 C5 129.6(4) . . ?
C9 Pu1 C6 111.7(3) . 7_565 ?
C9 Pu1 C6 137.5(3) . . ?
C9 Pu1 C16 107.1(4) . . ?
C16 Pu1 K1 68.3(3) . . ?
C16 Pu1 P1 113.7(3) . . ?
C16 Pu1 P2 90.8(4) . . ?
C16 Pu1 C1 80.1(4) . 7_565 ?
C16 Pu1 C1 125.6(4) . . ?
C16 Pu1 C2 101.6(4) . . ?
C16 Pu1 C2 77.7(4) . 7_565 ?
C16 Pu1 C5 125.4(4) . 7_565 ?
C16 Pu1 C5 80.0(3) . . ?
C16 Pu1 C6 127.7(3) . 7_565 ?
C16 Pu1 C6 100.9(3) . . ?
P2 K1 Pu1 41.38(3) . . ?
P2 K1 C17 77.4(4) . . ?
P2 K1 C22 79.8(3) . . ?
P2 K1 C23 76.0(2) . . ?
P2 K1 C24 93.24(17) . . ?
P2 K1 C25 116.74(17) . . ?
P2 K1 C27 103.98(17) . . ?
P2 K1 C28 81.44(19) . . ?
C10 K1 Pu1 53.1(4) . . ?
C10 K1 P2 80.1(4) . . ?
C10 K1 C12 44.6(4) . . ?
C10 K1 C17 86.91(19) . . ?
C10 K1 C18 76.7(4) . . ?
C10 K1 C19 89.7(3) . . ?
C10 K1 C22 111.0(4) . . ?
C10 K1 C23 137.4(4) . . ?
C10 K1 C24 160.3(4) . . ?
C10 K1 C25 151.7(4) . . ?
C10 K1 C26 127.7(4) . . ?
C10 K1 C27 114.1(4) . . ?
C10 K1 C28 118.3(4) . . ?
C11 K1 Pu1 66.3(3) . . ?
C11 K1 P2 76.5(4) . . ?
C11 K1 C10 25.4(3) . . ?
C11 K1 C12 25.0(3) . . ?
C11 K1 C15 44.0(4) . . ?
C11 K1 C17 110.2(3) . . ?
C11 K1 C18 102.1(4) . . ?
C11 K1 C19 113.3(4) . . ?
C11 K1 C22 133.16(17) . . ?
C11 K1 C23 113.5(4) . . ?
C11 K1 C24 135.1(4) . . ?
C11 K1 C25 131.8(4) . . ?
C11 K1 C26 108.2(3) . . ?
C11 K1 C27 90.3(4) . . ?
C11 K1 C28 93.0(4) . . ?
C12 K1 Pu1 91.2(3) . . ?
C12 K1 P2 95.5(3) . . ?
C12 K1 C17 131.2(4) . . ?
C12 K1 C18 115.9(4) . . ?
C12 K1 C22 155.4(3) . . ?
C12 K1 C23 103.4(4) . . ?
C12 K1 C24 118.8(4) . . ?
C12 K1 C25 108.5(4) . . ?
C12 K1 C26 84.3(3) . . ?
C12 K1 C27 69.8(4) . . ?
C12 K1 C28 79.9(4) . . ?
C13 K1 Pu1 105.9(3) . . ?
C13 K1 P2 120.1(3) . . ?
C13 K1 C10 52.9(5) . . ?
C13 K1 C11 44.7(4) . . ?
C13 K1 C12 25.2(3) . . ?
C13 K1 C15 44.8(3) . . ?
C13 K1 C17 126.5(3) . . ?
C13 K1 C18 104.2(3) . . ?
C13 K1 C19 96.7(3) . . ?
C13 K1 C21 135.6(3) . . ?
C13 K1 C22 145.5(4) . . ?
C13 K1 C23 112.8(3) . . ?
C13 K1 C24 118.1(3) . . ?
C13 K1 C25 99.2(3) . . ?
C13 K1 C26 76.2(3) . . ?
C13 K1 C27 71.5(3) . . ?
C13 K1 C28 89.8(3) . . ?
C14 K1 Pu1 94.6(2) . . ?
C14 K1 P2 124.9(2) . . ?
C14 K1 C10 45.2(4) . . ?
C14 K1 C11 51.8(4) . . ?
C14 K1 C12 44.1(3) . . ?
C14 K1 C13 25.5(2) . . ?
C14 K1 C15 25.4(2) . . ?
C14 K1 C17 101.5(3) . . ?
C14 K1 C18 78.8(3) . . ?
C14 K1 C19 73.2(2) . . ?
C14 K1 C21 115.8(4) . . ?
C14 K1 C22 120.3(4) . . ?
C14 K1 C23 137.0(3) . . ?
C14 K1 C24 135.2(3) . . ?
C14 K1 C25 112.0(3) . . ?
C14 K1 C26 93.3(3) . . ?
C14 K1 C27 94.8(3) . . ?
C14 K1 C28 115.0(3) . . ?
C15 K1 Pu1 69.4(2) . . ?
C15 K1 P2 103.7(3) . . ?
C15 K1 C10 25.4(3) . . ?
C15 K1 C12 51.1(4) . . ?
C15 K1 C17 83.3(3) . . ?
C15 K1 C18 64.84(18) . . ?
C15 K1 C19 69.8(3) . . ?
C15 K1 C22 106.2(4) . . ?
C15 K1 C23 154.5(4) . . ?
C15 K1 C24 160.6(3) . . ?
C15 K1 C25 137.1(3) . . ?
C15 K1 C26 118.5(3) . . ?
C15 K1 C27 116.1(4) . . ?
C15 K1 C28 130.9(4) . . ?
C17 K1 Pu1 51.9(4) . . ?
C18 K1 Pu1 62.3(3) . . ?
C18 K1 P2 97.3(3) . . ?
C18 K1 C17 24.3(3) . . ?
C18 K1 C22 42.2(4) . . ?
C18 K1 C23 140.6(4) . . ?
C18 K1 C24 122.7(4) . . ?
C18 K1 C25 120.0(4) . . ?
C18 K1 C27 157.4(3) . . ?
C18 K1 C28 164.2(4) . . ?
C19 K1 Pu1 86.8(2) . . ?
C19 K1 P2 120.4(3) . . ?
C19 K1 C12 116.9(4) . . ?
C19 K1 C17 43.3(4) . . ?
C19 K1 C18 24.5(2) . . ?
C19 K1 C22 49.8(4) . . ?
C19 K1 C23 132.9(3) . . ?
C19 K1 C24 109.5(3) . . ?
C19 K1 C25 99.3(3) . . ?
C19 K1 C26 109.5(3) . . ?
C19 K1 C27 132.9(3) . . ?
C19 K1 C28 148.3(3) . . ?
C20 K1 Pu1 103.0(3) . . ?
C20 K1 P2 123.6(3) . . ?
C20 K1 C10 114.9(3) . . ?
C20 K1 C11 137.8(4) . . ?
C20 K1 C12 134.5(4) . . ?
C20 K1 C13 110.1(3) . . ?
C20 K1 C14 91.3(3) . . ?
C20 K1 C15 93.8(4) . . ?
C20 K1 C17 51.7(4) . . ?
C20 K1 C18 44.1(3) . . ?
C20 K1 C19 25.3(2) . . ?
C20 K1 C21 25.5(3) . . ?
C20 K1 C22 43.8(4) . . ?
C20 K1 C23 107.7(3) . . ?
C20 K1 C24 84.2(3) . . ?
C20 K1 C25 76.1(3) . . ?
C20 K1 C26 91.4(3) . . ?
C20 K1 C27 115.4(3) . . ?
C20 K1 C28 124.3(3) . . ?
C21 K1 Pu1 93.3(3) . . ?
C21 K1 P2 100.9(3) . . ?
C21 K1 C10 127.1(4) . . ?
C21 K1 C11 152.3(4) . . ?
C21 K1 C12 159.8(3) . . ?
C21 K1 C15 112.7(4) . . ?
C21 K1 C17 43.7(4) . . ?
C21 K1 C18 50.5(4) . . ?
C21 K1 C19 43.9(4) . . ?
C21 K1 C22 24.5(3) . . ?
C21 K1 C23 92.0(4) . . ?
C21 K1 C24 72.2(4) . . ?
C21 K1 C25 74.4(4) . . ?
C21 K1 C26 96.4(4) . . ?
C21 K1 C27 116.7(4) . . ?
C21 K1 C28 114.1(4) . . ?
C22 K1 Pu1 69.1(3) . . ?
C22 K1 C17 24.2(3) . . ?
C22 K1 C28 122.6(4) . . ?
C23 K1 Pu1 116.9(2) . . ?
C23 K1 C17 120.6(4) . . ?
C23 K1 C22 98.8(4) . . ?
C23 K1 C28 23.81(18) . . ?
C24 K1 Pu1 129.84(18) . . ?
C24 K1 C17 109.8(4) . . ?
C24 K1 C22 85.7(4) . . ?
C24 K1 C23 24.0(2) . . ?
C24 K1 C28 42.1(3) . . ?
C25 K1 Pu1 153.36(15) . . ?
C25 K1 C17 117.8(4) . . ?
C25 K1 C22 95.0(3) . . ?
C25 K1 C23 42.3(3) . . ?
C25 K1 C24 24.06(18) . . ?
C25 K1 C27 42.4(2) . . ?
C25 K1 C28 49.0(3) . . ?
C26 K1 Pu1 163.41(16) . . ?
C26 K1 P2 123.02(18) . . ?
C26 K1 C17 139.9(4) . . ?
C26 K1 C18 133.7(3) . . ?
C26 K1 C22 118.6(3) . . ?
C26 K1 C23 49.4(3) . . ?
C26 K1 C24 42.6(2) . . ?
C26 K1 C25 24.28(18) . . ?
C26 K1 C27 24.11(19) . . ?
C26 K1 C28 42.3(2) . . ?
C27 K1 Pu1 140.19(17) . . ?
C27 K1 C17 159.0(4) . . ?
C27 K1 C22 134.8(4) . . ?
C27 K1 C23 42.3(3) . . ?
C27 K1 C24 49.3(2) . . ?
C27 K1 C28 24.0(2) . . ?
C28 K1 Pu1 121.2(2) . . ?
C28 K1 C17 143.5(4) . . ?
C1 P1 Pu1 69.25(12) . . ?
C1 P1 Pu1 69.25(12) 7_565 . ?
C1 P1 C1 89.9(3) . 7_565 ?
Pu1 P2 K1 91.09(4) . . ?
C5 P2 Pu1 68.69(13) . . ?
C5 P2 Pu1 68.69(13) 7_565 . ?
C5 P2 K1 127.61(13) . . ?
C5 P2 K1 127.61(13) 7_565 . ?
C5 P2 C5 90.4(2) 7_565 . ?
P1 C1 Pu1 75.18(13) . . ?
C2 C1 Pu1 79.4(2) . . ?
C2 C1 P1 112.2(3) . . ?
C2 C1 C3 124.7(4) . . ?
C3 C1 Pu1 116.3(2) . . ?
C3 C1 P1 123.0(3) . . ?
C1 C2 Pu1 72.5(2) . . ?
C1 C2 C2 112.7(2) . 7_565 ?
C1 C2 C4 124.2(3) . . ?
C2 C2 Pu1 76.01(7) 7_565 . ?
C2 C2 C4 122.8(2) 7_565 . ?
C4 C2 Pu1 124.5(2) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
P2 C5 Pu1 76.14(13) . . ?
C6 C5 Pu1 77.3(2) . . ?
C6 C5 P2 112.0(3) . . ?
C6 C5 C7 122.9(4) . . ?
C7 C5 Pu1 121.6(3) . . ?
C7 C5 P2 124.5(3) . . ?
C5 C6 Pu1 74.6(2) . . ?
C5 C6 C6 112.7(2) . 7_565 ?
C5 C6 C8 123.1(4) . . ?
C6 C6 Pu1 75.72(7) 7_565 . ?
C6 C6 C8 123.8(2) 7_565 . ?
C8 C6 Pu1 123.2(2) . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Pu1 C9 H9A 105.6 . . ?
Pu1 C9 H9B 105.6 . . ?
H9A C9 H9B 106.1 . . ?
C10 C9 Pu1 127(2) . . ?
C10 C9 H9A 105.6 . . ?
C10 C9 H9B 105.6 . . ?
C9 C10 K1 116(2) . . ?
C11 C10 K1 77(2) . . ?
C11 C10 C9 121.1(12) . . ?
C15 C10 K1 76.9(17) . . ?
C15 C10 C9 122.0(12) . . ?
C15 C10 C11 116.8(8) . . ?
K1 C11 H11 114.9 . . ?
C10 C11 K1 78(2) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 K1 78.6(18) . . ?
C12 C11 C10 121.6(8) . . ?
C12 C11 H11 119.2 . . ?
K1 C12 H12 119.5 . . ?
C11 C12 K1 76.5(18) . . ?
C11 C12 H12 119.5 . . ?
C11 C12 C13 120.9(8) . . ?
C13 C12 K1 75.4(12) . . ?
C13 C12 H12 119.5 . . ?
K1 C13 H13 114.3 . . ?
C12 C13 K1 79.4(13) . . ?
C12 C13 H13 120.9 . . ?
C14 C13 K1 76.2(10) . . ?
C14 C13 C12 118.2(8) . . ?
C14 C13 H13 120.9 . . ?
K1 C14 H14 113.1 . . ?
C13 C14 K1 78.3(10) . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.8(8) . . ?
C15 C14 K1 79.3(11) . . ?
C15 C14 H14 119.6 . . ?
K1 C15 H15 118.5 . . ?
C10 C15 K1 77.7(18) . . ?
C10 C15 H15 119.3 . . ?
C14 C15 K1 75.2(10) . . ?
C14 C15 C10 121.3(8) . . ?
C14 C15 H15 119.3 . . ?
Pu1 C16 H16A 107.4 . . ?
Pu1 C16 H16B 107.4 . . ?
H16A C16 H16B 107.0 . . ?
C17 C16 Pu1 119.6(17) . . ?
C17 C16 H16A 107.4 . . ?
C17 C16 H16B 107.4 . . ?
C16 C17 K1 118(2) . . ?
C18 C17 K1 75.5(17) . . ?
C18 C17 C16 121.0(11) . . ?
C18 C17 C22 116.9(8) . . ?
C22 C17 K1 77.1(19) . . ?
C22 C17 C16 122.1(12) . . ?
K1 C18 H18 117.4 . . ?
C17 C18 K1 80.2(17) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 K1 73.7(12) . . ?
C19 C18 C17 121.3(8) . . ?
C19 C18 H18 119.4 . . ?
K1 C19 H19 115.4 . . ?
C18 C19 K1 81.8(13) . . ?
C18 C19 H19 119.3 . . ?
C18 C19 C20 121.3(8) . . ?
C20 C19 K1 73.9(10) . . ?
C20 C19 H19 119.3 . . ?
K1 C20 H20 109.3 . . ?
C19 C20 K1 80.8(10) . . ?
C19 C20 H20 120.8 . . ?
C19 C20 C21 118.3(8) . . ?
C21 C20 K1 79.6(14) . . ?
C21 C20 H20 120.8 . . ?
K1 C21 H21 111.2 . . ?
C20 C21 K1 74.9(13) . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.7(8) . . ?
C22 C21 K1 84.5(19) . . ?
C22 C21 H21 119.7 . . ?
K1 C22 H22 122.1 . . ?
C17 C22 K1 78.7(19) . . ?
C17 C22 H22 119.4 . . ?
C21 C22 K1 71.0(19) . . ?
C21 C22 C17 121.2(9) . . ?
C21 C22 H22 119.4 . . ?
K1 C23 H23 113.9 . . ?
C24 C23 K1 77.8(11) . . ?
C24 C23 H23 119.9 . . ?
C28 C23 K1 78.9(17) . . ?
C28 C23 H23 119.9 . . ?
C28 C23 C24 120.2(9) . . ?
K1 C24 H24 114.9 . . ?
C23 C24 K1 78.2(11) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 K1 77.4(9) . . ?
C25 C24 C23 119.7(8) . . ?
C25 C24 H24 120.2 . . ?
K1 C25 H25 115.2 . . ?
C24 C25 K1 78.5(9) . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.1(9) . . ?
C26 C25 K1 77.0(9) . . ?
C26 C25 H25 119.9 . . ?
K1 C26 H26 112.6 . . ?
C25 C26 K1 78.7(9) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 K1 79.1(8) . . ?
C27 C26 C25 120.0(8) . . ?
C27 C26 H26 120.0 . . ?
K1 C27 H27 114.4 . . ?
C26 C27 K1 76.8(8) . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.8(8) . . ?
C28 C27 K1 79.3(10) . . ?
C28 C27 H27 120.1 . . ?
K1 C28 H28 116.8 . . ?
C23 C28 K1 77.3(17) . . ?
C23 C28 C27 120.2(9) . . ?
C23 C28 H28 119.9 . . ?
C27 C28 K1 76.7(10) . . ?
C27 C28 H28 119.9 . . ?

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
Pu1 P1 C1 C2 -71.7(2) . . . . ?
Pu1 P1 C1 C3 112.0(3) . . . . ?
Pu1 P2 C5 C6 69.9(3) . . . . ?
Pu1 P2 C5 C7 -119.1(4) . . . . ?
Pu1 C1 C2 C2 -66.01(10) . . . 7_565 ?
Pu1 C1 C2 C4 120.3(3) . . . . ?
Pu1 C5 C6 C6 66.85(11) . . . 7_565 ?
Pu1 C5 C6 C8 -119.9(3) . . . . ?
Pu1 C9 C10 K1 -7.6(15) . . . . ?
Pu1 C9 C10 C11 82(4) . . . . ?
Pu1 C9 C10 C15 -98(3) . . . . ?
Pu1 C16 C17 K1 -15.8(14) . . . . ?
Pu1 C16 C17 C18 74(3) . . . . ?
Pu1 C16 C17 C22 -108(3) . . . . ?
K1 P2 C5 Pu1 74.05(13) . . . . ?
K1 P2 C5 C6 143.9(2) . . . . ?
K1 P2 C5 C7 -45.0(4) . . . . ?
K1 C10 C11 C12 -68(3) . . . . ?
K1 C10 C15 C14 64(2) . . . . ?
K1 C11 C12 C13 -63(2) . . . . ?
K1 C12 C13 C14 -67.9(16) . . . . ?
K1 C13 C14 C15 -69.9(17) . . . . ?
K1 C14 C15 C10 -65(3) . . . . ?
K1 C17 C18 C19 -64(2) . . . . ?
K1 C17 C22 C21 59(3) . . . . ?
K1 C18 C19 C20 -65.4(16) . . . . ?
K1 C19 C20 C21 -72.9(19) . . . . ?
K1 C20 C21 C22 -74(3) . . . . ?
K1 C21 C22 C17 -63(3) . . . . ?
K1 C23 C24 C25 -67.9(16) . . . . ?
K1 C23 C28 C27 66(2) . . . . ?
K1 C24 C25 C26 -67.4(15) . . . . ?
K1 C25 C26 C27 -70.3(15) . . . . ?
K1 C26 C27 C28 -69.3(15) . . . . ?
K1 C27 C28 C23 -66(3) . . . . ?
P1 C1 C2 Pu1 69.06(19) . . . . ?
P1 C1 C2 C2 3.1(3) . . . 7_565 ?
P1 C1 C2 C4 -170.6(3) . . . . ?
P2 C5 C6 Pu1 -69.2(2) . . . . ?
P2 C5 C6 C6 -2.3(3) . . . 7_565 ?
P2 C5 C6 C8 170.9(3) . . . . ?
C1 P1 C1 Pu1 67.76(15) 7_565 . . . ?
C1 P1 C1 C2 -4.0(4) 7_565 . . . ?
C1 P1 C1 C3 179.7(2) 7_565 . . . ?
C3 C1 C2 Pu1 -114.7(4) . . . . ?
C3 C1 C2 C2 179.2(3) . . . 7_565 ?
C3 C1 C2 C4 5.6(6) . . . . ?
C5 P2 C5 Pu1 -66.86(15) 7_565 . . . ?
C5 P2 C5 C6 3.0(4) 7_565 . . . ?
C5 P2 C5 C7 174.1(3) 7_565 . . . ?
C7 C5 C6 Pu1 119.6(4) . . . . ?
C7 C5 C6 C6 -173.5(3) . . . 7_565 ?
C7 C5 C6 C8 -0.3(6) . . . . ?
C9 C10 C11 K1 -112(3) . . . . ?
C9 C10 C11 C12 179(3) . . . . ?
C9 C10 C15 K1 112(3) . . . . ?
C9 C10 C15 C14 176(3) . . . . ?
C10 C11 C12 K1 68(3) . . . . ?
C10 C11 C12 C13 4(5) . . . . ?
C11 C10 C15 K1 -68(3) . . . . ?
C11 C10 C15 C14 -4(5) . . . . ?
C11 C12 C13 K1 64(3) . . . . ?
C11 C12 C13 C14 -4(4) . . . . ?
C12 C13 C14 K1 69.7(18) . . . . ?
C12 C13 C14 C15 0(3) . . . . ?
C13 C14 C15 K1 69.4(16) . . . . ?
C13 C14 C15 C10 4(3) . . . . ?
C15 C10 C11 K1 68(3) . . . . ?
C15 C10 C11 C12 0(5) . . . . ?
C16 C17 C18 K1 -115(3) . . . . ?
C16 C17 C18 C19 -179(3) . . . . ?
C16 C17 C22 K1 116(3) . . . . ?
C16 C17 C22 C21 175(3) . . . . ?
C17 C18 C19 K1 67(3) . . . . ?
C17 C18 C19 C20 2(4) . . . . ?
C18 C17 C22 K1 -66(3) . . . . ?
C18 C17 C22 C21 -7(5) . . . . ?
C18 C19 C20 K1 69.6(19) . . . . ?
C18 C19 C20 C21 -3(3) . . . . ?
C19 C20 C21 K1 73.6(16) . . . . ?
C19 C20 C21 C22 0(4) . . . . ?
C20 C21 C22 K1 69(2) . . . . ?
C20 C21 C22 C17 6(5) . . . . ?
C22 C17 C18 K1 67(3) . . . . ?
C22 C17 C18 C19 3(5) . . . . ?
C23 C24 C25 K1 68.4(17) . . . . ?
C23 C24 C25 C26 1(3) . . . . ?
C24 C23 C28 K1 -69(2) . . . . ?
C24 C23 C28 C27 -3(4) . . . . ?
C24 C25 C26 K1 68.3(15) . . . . ?
C24 C25 C26 C27 -2(3) . . . . ?
C25 C26 C27 K1 70.1(15) . . . . ?
C25 C26 C27 C28 1(3) . . . . ?
C26 C27 C28 K1 67.9(14) . . . . ?
C26 C27 C28 C23 1(4) . . . . ?
C28 C23 C24 K1 69(3) . . . . ?
C28 C23 C24 C25 1(4) . . . . ?

