# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2018

####################################################################### 
# 
# 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_NdWpzdc_a
_database_code_depnum_ccdc_archive 'CCDC 1818714'
_audit_update_record             
;
2018-01-23 deposited with the CCDC.
2018-06-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H25.33 K1.12 N12 Nd2 O17.23 W'
_chemical_formula_weight         1237.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
H H 0.0000 0.0000
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
N N 0.0076 0.0040
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
O O 0.0132 0.0074
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
K K 0.2261 0.2966
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
Nd Nd -0.0715 3.5210
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
W W -1.2067 7.9363
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-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                   27.0729(11)
_cell_length_b                   17.4291(7)
_cell_length_c                   15.4120(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.264(2)
_cell_angle_gamma                90
_cell_volume                     7228.8(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9444
_cell_measurement_theta_min      2.790
_cell_measurement_theta_max      33.687

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.275
_exptl_crystal_F_000             4708
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.005
_exptl_absorpt_coefficient_mu    7.751
_shelx_estimated_absorpt_T_min   0.747
_shelx_estimated_absorpt_T_max   0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_process_details   'SADABS 2014/5 Bruker AXS Madison WI USA'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7749
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Advanced Light Source station 11.3.1'
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'ω/θ shutterless scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            95885
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.036
_diffrn_reflns_theta_max         33.692
_diffrn_reflns_theta_full        27.706
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11088
_reflns_number_gt                9957
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX 2'
_computing_cell_refinement       'Bruker SAINT v8.34a'
_computing_data_reduction        'Bruker SAINT v8.34a'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_refine_special_details          
;
 All non-hydrogen atoms were refined anisotropically except those
 at partial occupancy which were left isotropic. Hydrogen atoms
 were placed geometrically on the carbon atoms then constrained
 and refined using a riding model. Only a few hydrogen atoms were
 found on the water molecules so it was decided to omit all the
 water hydrogen atoms from the refinment but not the formula. For 
 the hydroxyl on the methanol the hydrogen was found in the difference
 map and restrained. Not enough potassium could be found in the
 refinment to charge balance the structure, so additional protons
 were added to the formula to charge balance. 
;
_vrf_PLAT043_NdWpzdc_a           
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      34.94 Check 
RESPONSE: Not all the hydrogen atoms on the water molecules could be found
 in the difference map so it was decide to omit them all from the refinement
 but not the chemical formula.
;
_vrf_PLAT430_NdWpzdc_a           
;
PROBLEM: Short Inter D...A Contact  O3W    ..  O10W    ..       2.64 Ang.  
RESPONSE: Probably hydrogen bond.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0314P)²+22.6843P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11088
_refine_ls_number_parameters     502
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0209
_refine_ls_wR_factor_ref         0.0575
_refine_ls_wR_factor_gt          0.0562
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.82790(2) 0.72408(2) 0.77467(2) 0.00922(3) Uani 1 1 d . . . . .
N1 N 0.77572(9) 0.83707(13) 0.90898(17) 0.0151(5) Uani 1 1 d . . . . .
C1 C 0.79548(10) 0.79730(15) 0.86379(18) 0.0124(5) Uani 1 1 d . . . . .
N2 N 0.91454(10) 0.83592(15) 0.87653(17) 0.0171(5) Uani 1 1 d . . . . .
C2 C 0.88495(11) 0.79700(16) 0.83900(18) 0.0132(5) Uani 1 1 d . . . . .
N3 N 0.77810(10) 0.60930(14) 0.91335(16) 0.0151(5) Uani 1 1 d . . . . .
C3 C 0.79498(10) 0.64927(15) 0.86433(17) 0.0118(5) Uani 1 1 d . . . . .
N4 N 0.80761(13) 0.8764(2) 0.6489(2) 0.0372(8) Uani 1 1 d . . . . .
C4 C 0.81534(12) 0.82382(19) 0.6935(2) 0.0213(6) Uani 1 1 d . . . . .
N5 N 0.91497(13) 0.6053(2) 0.8616(3) 0.0366(8) Uani 1 1 d . . . . .
C5 C 0.88495(12) 0.64750(18) 0.8317(2) 0.0203(6) Uani 1 1 d . . . . .
N6 N 0.91314(16) 0.7305(2) 0.6350(3) 0.0434(10) Uani 1 1 d . . . . .
C6 C 0.88360(14) 0.72671(19) 0.6836(2) 0.0243(7) Uani 1 1 d . . . . .
N7 N 0.70766(12) 0.73345(18) 0.7033(2) 0.0317(7) Uani 1 1 d . . . . .
C7 C 0.74934(12) 0.72791(16) 0.7273(2) 0.0183(6) Uani 1 1 d . . . . .
N8 N 0.80310(11) 0.57114(16) 0.65213(18) 0.0229(6) Uani 1 1 d . . . . .
C8 C 0.81289(12) 0.62545(17) 0.6928(2) 0.0173(6) Uani 1 1 d . . . . .
Nd1 Nd 0.72768(2) 0.95659(2) 0.93883(2) 0.00837(3) Uani 1 1 d . . . . .
O1 O 0.81182(7) 0.96551(12) 1.01486(13) 0.0125(4) Uani 1 1 d . . . . .
O2 O 0.89401(8) 0.95615(11) 1.02002(13) 0.0132(4) Uani 1 1 d . . . . .
C9 C 0.85195(10) 0.97337(15) 0.98213(17) 0.0098(4) Uani 1 1 d . . . . .
C10 C 0.84789(10) 1.00350(15) 0.88959(17) 0.0108(5) Uani 1 1 d . . . . .
N9 N 0.80141(9) 1.00074(13) 0.84764(15) 0.0112(4) Uani 1 1 d . . . . .
C11 C 0.79565(11) 1.02133(17) 0.76431(19) 0.0158(5) Uani 1 1 d . . . . .
H11A H 0.7634 1.0199 0.7330 0.019 Uiso 1 1 calc R U . . .
C12 C 0.83583(12) 1.04501(18) 0.7216(2) 0.0181(6) Uani 1 1 d . . . . .
H12A H 0.8308 1.0556 0.6609 0.022 Uiso 1 1 calc R U . . .
N10 N 0.88113(10) 1.05313(15) 0.76408(16) 0.0164(5) Uani 1 1 d . . . . .
C13 C 0.88716(10) 1.03253(15) 0.84852(18) 0.0117(5) Uani 1 1 d . . . . .
C14 C 0.93767(10) 1.05342(16) 0.89445(18) 0.0123(5) Uani 1 1 d . . . . .
O3 O 0.96943(8) 1.00315(12) 0.92185(14) 0.0161(4) Uani 1 1 d . . . . .
O4 O 0.94701(8) 1.12331(12) 0.90075(16) 0.0192(4) Uani 1 1 d . . . . .
O1W O 0.70334(9) 0.91355(13) 0.78425(14) 0.0190(4) Uani 1 1 d . . . . .
O2W O 0.73265(10) 1.06821(14) 1.03436(18) 0.0310(6) Uani 1 1 d . . . . .
Nd2 Nd 0.96929(2) 0.88546(2) 1.00933(2) 0.01125(3) Uani 1 1 d . . . . .
O5 O 0.99846(8) 0.75352(12) 1.01611(16) 0.0196(4) Uani 1 1 d . . . . .
O6 O 0.99805(9) 0.62875(14) 1.0384(2) 0.0326(6) Uani 1 1 d . . . . .
C15 C 0.97661(11) 0.69377(18) 1.0319(2) 0.0198(6) Uani 1 1 d . . . . .
C16 C 0.92218(11) 0.70044(16) 1.0464(2) 0.0155(5) Uani 1 1 d . . . . .
N11 N 0.90850(9) 0.77438(13) 1.05192(16) 0.0138(4) Uani 1 1 d . . . . .
C17 C 0.86267(11) 0.78932(17) 1.0691(2) 0.0168(5) Uani 1 1 d . . . . .
H17A H 0.8528 0.8412 1.0750 0.020 Uiso 1 1 calc R U . . .
C18 C 0.82868(12) 0.73123(16) 1.0788(2) 0.0175(6) Uani 1 1 d . . . . .
H18A H 0.7963 0.7440 1.0923 0.021 Uiso 1 1 calc R U . . .
N12 N 0.84067(9) 0.65797(13) 1.06950(16) 0.0134(4) Uani 1 1 d . . . . .
C19 C 0.88776(11) 0.64132(16) 1.0547(2) 0.0148(5) Uani 1 1 d . . . . .
C20 C 0.89570(12) 0.55539(17) 1.0443(2) 0.0203(6) Uani 1 1 d . . . . .
O7 O 0.93896(9) 0.52743(14) 1.0443(2) 0.0337(6) Uani 1 1 d . . . . .
O8 O 0.85802(8) 0.51481(12) 1.03584(17) 0.0204(5) Uani 1 1 d . . . . .
O3W O 0.95982(9) 0.88976(14) 1.16825(15) 0.0225(5) Uani 1 1 d . . . . .
O1S O 1.03163(10) 0.86503(14) 0.90620(17) 0.0270(5) Uani 1 1 d D . . . .
H1S H 1.0465(14) 0.8224(13) 0.912(2) 0.040 Uiso 1 1 d D U . . .
C1S C 1.05206(19) 0.9056(2) 0.8385(3) 0.0403(10) Uani 1 1 d D . . . .
H1S1 H 1.0346 0.9546 0.8281 0.060 Uiso 1 1 calc R U . . .
H1S2 H 1.0483 0.8749 0.7849 0.060 Uiso 1 1 calc R U . . .
H1S3 H 1.0874 0.9154 0.8557 0.060 Uiso 1 1 calc R U . . .
K1 K 0.90361(3) 0.36911(5) 0.99112(6) 0.03300(17) Uani 1 1 d . . . . .
O4W O 0.89671(10) 0.26028(16) 0.8523(2) 0.0361(6) Uani 1 1 d . . . . .
O5W O 0.80908(13) 0.28704(18) 0.9885(2) 0.0432(7) Uani 1 1 d . . . . .
O6W O 0.8795(2) 0.4522(3) 0.8278(4) 0.0363(13) Uiso 0.5 1 d . . P A 1
O6W' O 0.8552(2) 0.4585(3) 0.8536(4) 0.0323(12) Uiso 0.5 1 d . . P A 2
O7W O 0.9493(3) 0.3443(4) 0.7388(5) 0.0540(18) Uiso 0.5 1 d . . P B 1
O8W O 0.9789(3) 0.3960(4) 1.1504(5) 0.0515(17) Uiso 0.5 1 d . . P A 1
O10W O 0.9837(4) 0.2352(5) 0.7603(7) 0.056(2) Uiso 0.4 1 d . . P C 1
K2 K 1.0152(3) 0.4931(4) 1.0909(5) 0.0331(13) Uiso 0.125 1 d . . P D 2
O8W' O 1.0000 0.3738(18) 1.2500 0.069(8) Uiso 0.2 2 d S . P D 2
O9W O 0.9706(5) 0.5080(8) 1.2747(9) 0.063(3) Uiso 0.3 1 d . . P D 2
O9W' O 1.0799(7) 0.5606(10) 1.2243(12) 0.019(3) Uiso 0.125 1 d . . P D 2
O10X O 0.9622(6) 0.2631(8) 0.7338(9) 0.060(3) Uiso 0.3 1 d . . P E 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
W1 C1 2.133(3) . ?
W1 C8 2.145(3) . ?
W1 C4 2.147(3) . ?
W1 C5 2.155(3) . ?
W1 C2 2.156(3) . ?
W1 C3 2.162(3) . ?
W1 C6 2.170(3) . ?
W1 C7 2.173(3) . ?
N1 C1 1.155(4) . ?
N1 Nd1 2.525(2) . ?
N2 C2 1.156(4) . ?
N2 Nd2 2.543(3) . ?
N3 C3 1.158(4) . ?
N3 Nd1 2.571(2) 7_667 ?
N4 C4 1.151(4) . ?
N5 C5 1.155(4) . ?
N5 K2 2.598(8) 5_767 ?
N6 C6 1.155(5) . ?
N6 K1 2.806(4) 6_565 ?
C6 K1 3.497(3) 6_565 ?
N7 C7 1.153(4) . ?
N8 C8 1.150(4) . ?
N8 Nd1 2.528(3) 4_646 ?
Nd1 O2W 2.435(2) . ?
Nd1 O8 2.446(2) 7_667 ?
Nd1 O1 2.450(2) . ?
Nd1 O1W 2.516(2) . ?
Nd1 N8 2.528(3) 4_656 ?
Nd1 N3 2.571(2) 7_667 ?
Nd1 N9 2.677(2) . ?
Nd1 N12 2.716(2) 7_667 ?
O1 C9 1.254(3) . ?
O2 C9 1.258(3) . ?
O2 Nd2 2.402(2) . ?
C9 C10 1.513(4) . ?
C10 N9 1.351(3) . ?
C10 C13 1.391(4) . ?
N9 C11 1.326(4) . ?
C11 C12 1.394(4) . ?
C11 H11A 0.9500 . ?
C12 N10 1.333(4) . ?
C12 H12A 0.9500 . ?
N10 C13 1.343(4) . ?
C13 C14 1.514(4) . ?
C14 O4 1.246(3) . ?
C14 O3 1.267(3) . ?
C14 Nd2 2.977(3) 5_777 ?
O3 Nd2 2.455(2) . ?
O3 Nd2 2.695(2) 5_777 ?
O4 Nd2 2.529(2) 5_777 ?
Nd2 O5 2.430(2) . ?
Nd2 O1S 2.467(2) . ?
Nd2 O3W 2.492(2) . ?
Nd2 O4 2.529(2) 5_777 ?
Nd2 N11 2.669(2) . ?
Nd2 O3 2.695(2) 5_777 ?
Nd2 C14 2.977(3) 5_777 ?
O5 C15 1.235(4) . ?
O5 K1 3.417(2) 5_767 ?
O6 C15 1.272(4) . ?
O6 K2 2.526(7) . ?
O6 K1 2.750(3) 5_767 ?
O6 K2 2.907(8) 5_767 ?
C15 C16 1.519(4) . ?
C15 K1 3.478(3) 5_767 ?
C16 N11 1.346(4) . ?
C16 C19 1.404(4) . ?
N11 C17 1.323(4) . ?
C17 C18 1.387(4) . ?
C17 H17A 0.9500 . ?
C18 N12 1.329(4) . ?
C18 H18A 0.9500 . ?
N12 C19 1.351(4) . ?
N12 Nd1 2.716(2) 7_667 ?
C19 C20 1.524(4) . ?
C20 O8 1.236(4) . ?
C20 O7 1.268(4) . ?
C20 K1 3.361(3) . ?
C20 K2 3.460(8) 5_767 ?
O7 K2 2.193(8) . ?
O7 K2 2.564(8) 5_767 ?
O7 K1 3.005(3) . ?
O8 Nd1 2.446(2) 7_667 ?
O8 K1 2.938(2) . ?
O1S C1S 1.422(5) . ?
O1S H1S 0.844(10) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
K1 O6 2.750(3) 5_767 ?
K1 N6 2.806(4) 6_566 ?
K1 O6W' 2.835(6) . ?
K1 O4W 2.850(3) . ?
K1 O6W 2.916(6) . ?
K1 O5W 2.928(4) . ?
K1 O8W 3.050(8) . ?
K1 O5 3.417(2) 5_767 ?
K1 C15 3.477(3) 5_767 ?
O10W O10W 0.968(18) 2_756 ?
K2 O9W 2.082(16) 2_757 ?
K2 O7 2.564(8) 5_767 ?
K2 N5 2.598(8) 5_767 ?
K2 O9W' 2.810(19) . ?
K2 K2 2.842(14) 5_767 ?
K2 O6 2.907(8) 5_767 ?
K2 O9W 3.209(16) . ?
K2 O8W' 3.27(2) . ?
K2 C20 3.461(8) 5_767 ?
K2 K1 3.579(7) 5_767 ?
O8W' K2 3.27(2) 2_757 ?
O9W O9W' 1.65(2) 2_757 ?
O9W K2 2.082(16) 2_757 ?
O9W' O9W 1.65(2) 2_757 ?

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
C1 W1 C8 142.51(11) . . ?
C1 W1 C4 80.84(12) . . ?
C8 W1 C4 107.35(12) . . ?
C1 W1 C5 115.79(12) . . ?
C8 W1 C5 79.91(12) . . ?
C4 W1 C5 143.14(12) . . ?
C1 W1 C2 71.07(10) . . ?
C8 W1 C2 145.41(12) . . ?
C4 W1 C2 81.41(11) . . ?
C5 W1 C2 74.46(12) . . ?
C1 W1 C3 73.85(10) . . ?
C8 W1 C3 80.08(11) . . ?
C4 W1 C3 144.17(12) . . ?
C5 W1 C3 72.11(11) . . ?
C2 W1 C3 112.72(10) . . ?
C1 W1 C6 140.16(11) . . ?
C8 W1 C6 74.74(12) . . ?
C4 W1 C6 71.51(14) . . ?
C5 W1 C6 76.07(13) . . ?
C2 W1 C6 76.81(12) . . ?
C3 W1 C6 142.23(12) . . ?
C1 W1 C7 75.02(11) . . ?
C8 W1 C7 73.22(12) . . ?
C4 W1 C7 72.08(12) . . ?
C5 W1 C7 141.98(11) . . ?
C2 W1 C7 139.64(11) . . ?
C3 W1 C7 77.09(11) . . ?
C6 W1 C7 120.37(13) . . ?
C1 N1 Nd1 152.5(2) . . ?
N1 C1 W1 176.4(3) . . ?
C2 N2 Nd2 156.0(2) . . ?
N2 C2 W1 177.2(2) . . ?
C3 N3 Nd1 156.0(2) . 7_667 ?
N3 C3 W1 178.8(3) . . ?
N4 C4 W1 178.3(3) . . ?
C5 N5 K2 172.9(4) . 5_767 ?
N5 C5 W1 178.7(3) . . ?
C6 N6 K1 117.8(3) . 6_565 ?
N6 C6 W1 177.9(3) . . ?
N6 C6 K1 45.2(2) . 6_565 ?
W1 C6 K1 136.18(13) . 6_565 ?
N7 C7 W1 176.9(3) . . ?
C8 N8 Nd1 174.0(3) . 4_646 ?
N8 C8 W1 176.2(3) . . ?
O2W Nd1 O8 74.42(9) . 7_667 ?
O2W Nd1 O1 70.91(8) . . ?
O8 Nd1 O1 139.40(8) 7_667 . ?
O2W Nd1 O1W 143.36(8) . . ?
O8 Nd1 O1W 93.27(8) 7_667 . ?
O1 Nd1 O1W 127.27(7) . . ?
O2W Nd1 N1 140.71(8) . . ?
O8 Nd1 N1 135.55(7) 7_667 . ?
O1 Nd1 N1 70.66(7) . . ?
O1W Nd1 N1 70.63(8) . . ?
O2W Nd1 N8 72.39(9) . 4_656 ?
O8 Nd1 N8 70.52(9) 7_667 4_656 ?
O1 Nd1 N8 116.62(9) . 4_656 ?
O1W Nd1 N8 70.97(8) . 4_656 ?
N1 Nd1 N8 134.09(9) . 4_656 ?
O2W Nd1 N3 79.96(9) . 7_667 ?
O8 Nd1 N3 78.41(8) 7_667 7_667 ?
O1 Nd1 N3 75.39(7) . 7_667 ?
O1W Nd1 N3 132.14(8) . 7_667 ?
N1 Nd1 N3 82.84(8) . 7_667 ?
N8 Nd1 N3 142.73(9) 4_656 7_667 ?
O2W Nd1 N9 95.31(9) . . ?
O8 Nd1 N9 143.13(7) 7_667 . ?
O1 Nd1 N9 61.65(7) . . ?
O1W Nd1 N9 73.85(7) . . ?
N1 Nd1 N9 73.32(7) . . ?
N8 Nd1 N9 72.62(8) 4_656 . ?
N3 Nd1 N9 135.61(8) 7_667 . ?
O2W Nd1 N12 127.48(9) . 7_667 ?
O8 Nd1 N12 60.27(7) 7_667 7_667 ?
O1 Nd1 N12 131.48(7) . 7_667 ?
O1W Nd1 N12 68.25(7) . 7_667 ?
N1 Nd1 N12 75.33(8) . 7_667 ?
N8 Nd1 N12 111.89(9) 4_656 7_667 ?
N3 Nd1 N12 66.83(8) 7_667 7_667 ?
N9 Nd1 N12 136.88(7) . 7_667 ?
C9 O1 Nd1 127.99(17) . . ?
C9 O2 Nd2 145.30(18) . . ?
O1 C9 O2 124.6(2) . . ?
O1 C9 C10 116.1(2) . . ?
O2 C9 C10 119.3(2) . . ?
N9 C10 C13 120.9(2) . . ?
N9 C10 C9 114.0(2) . . ?
C13 C10 C9 125.1(2) . . ?
C11 N9 C10 117.3(2) . . ?
C11 N9 Nd1 124.80(19) . . ?
C10 N9 Nd1 117.89(17) . . ?
N9 C11 C12 121.5(3) . . ?
N9 C11 H11A 119.3 . . ?
C12 C11 H11A 119.3 . . ?
N10 C12 C11 121.6(3) . . ?
N10 C12 H12A 119.2 . . ?
C11 C12 H12A 119.2 . . ?
C12 N10 C13 117.1(3) . . ?
N10 C13 C10 121.4(3) . . ?
N10 C13 C14 113.4(2) . . ?
C10 C13 C14 124.8(2) . . ?
O4 C14 O3 121.7(3) . . ?
O4 C14 C13 115.9(2) . . ?
O3 C14 C13 122.3(2) . . ?
O4 C14 Nd2 57.17(15) . 5_777 ?
O3 C14 Nd2 64.86(15) . 5_777 ?
C13 C14 Nd2 172.24(19) . 5_777 ?
C14 O3 Nd2 135.98(18) . . ?
C14 O3 Nd2 89.95(16) . 5_777 ?
Nd2 O3 Nd2 115.06(8) . 5_777 ?
C14 O4 Nd2 98.38(18) . 5_777 ?
O2 Nd2 O5 139.16(7) . . ?
O2 Nd2 O3 70.20(7) . . ?
O5 Nd2 O3 142.60(8) . . ?
O2 Nd2 O1S 139.75(8) . . ?
O5 Nd2 O1S 69.46(8) . . ?
O3 Nd2 O1S 74.02(8) . . ?
O2 Nd2 O3W 74.82(7) . . ?
O5 Nd2 O3W 93.09(8) . . ?
O3 Nd2 O3W 121.42(8) . . ?
O1S Nd2 O3W 142.05(9) . . ?
O2 Nd2 O4 135.20(7) . 5_777 ?
O5 Nd2 O4 69.61(7) . 5_777 ?
O3 Nd2 O4 107.25(7) . 5_777 ?
O1S Nd2 O4 73.09(9) . 5_777 ?
O3W Nd2 O4 69.22(8) . 5_777 ?
O2 Nd2 N2 78.76(8) . . ?
O5 Nd2 N2 82.62(8) . . ?
O3 Nd2 N2 82.96(8) . . ?
O1S Nd2 N2 79.17(9) . . ?
O3W Nd2 N2 133.46(8) . . ?
O4 Nd2 N2 146.01(8) 5_777 . ?
O2 Nd2 N11 78.74(7) . . ?
O5 Nd2 N11 60.61(7) . . ?
O3 Nd2 N11 141.18(7) . . ?
O1S Nd2 N11 122.50(8) . . ?
O3W Nd2 N11 69.37(8) . . ?
O4 Nd2 N11 111.17(7) 5_777 . ?
N2 Nd2 N11 68.33(8) . . ?
O2 Nd2 O3 95.39(7) . 5_777 ?
O5 Nd2 O3 118.78(7) . 5_777 ?
O3 Nd2 O3 64.94(8) . 5_777 ?
O1S Nd2 O3 85.55(8) . 5_777 ?
O3W Nd2 O3 73.52(7) . 5_777 ?
O4 Nd2 O3 49.56(7) 5_777 5_777 ?
N2 Nd2 O3 147.24(7) . 5_777 ?
N11 Nd2 O3 142.69(7) . 5_777 ?
O2 Nd2 C14 117.40(7) . 5_777 ?
O5 Nd2 C14 93.66(8) . 5_777 ?
O3 Nd2 C14 85.57(7) . 5_777 ?
O1S Nd2 C14 76.79(9) . 5_777 ?
O3W Nd2 C14 70.84(8) . 5_777 ?
O4 Nd2 C14 24.45(7) 5_777 5_777 ?
N2 Nd2 C14 155.42(8) . 5_777 ?
N11 Nd2 C14 130.39(8) . 5_777 ?
O3 Nd2 C14 25.19(7) 5_777 5_777 ?
C15 O5 Nd2 130.2(2) . . ?
C15 O5 K1 82.48(18) . 5_767 ?
Nd2 O5 K1 147.17(9) . 5_767 ?
C15 O6 K2 157.7(3) . . ?
C15 O6 K1 114.6(2) . 5_767 ?
K2 O6 K1 85.32(18) . 5_767 ?
C15 O6 K2 125.2(3) . 5_767 ?
K2 O6 K2 62.6(3) . 5_767 ?
K1 O6 K2 86.89(16) 5_767 5_767 ?
O5 C15 O6 122.8(3) . . ?
O5 C15 C16 117.2(3) . . ?
O6 C15 C16 119.9(3) . . ?
O5 C15 K1 76.91(18) . 5_767 ?
O6 C15 K1 45.95(16) . 5_767 ?
C16 C15 K1 165.8(2) . 5_767 ?
N11 C16 C19 120.4(3) . . ?
N11 C16 C15 111.1(2) . . ?
C19 C16 C15 128.4(3) . . ?
C17 N11 C16 118.1(2) . . ?
C17 N11 Nd2 121.58(18) . . ?
C16 N11 Nd2 119.84(19) . . ?
N11 C17 C18 121.7(3) . . ?
N11 C17 H17A 119.1 . . ?
C18 C17 H17A 119.1 . . ?
N12 C18 C17 121.1(3) . . ?
N12 C18 H18A 119.4 . . ?
C17 C18 H18A 119.4 . . ?
C18 N12 C19 118.1(2) . . ?
C18 N12 Nd1 122.57(19) . 7_667 ?
C19 N12 Nd1 119.00(18) . 7_667 ?
N12 C19 C16 120.4(3) . . ?
N12 C19 C20 112.0(2) . . ?
C16 C19 C20 127.5(3) . . ?
O8 C20 O7 122.1(3) . . ?
O8 C20 C19 116.7(3) . . ?
O7 C20 C19 121.2(3) . . ?
O8 C20 K1 59.70(16) . . ?
O7 C20 K1 62.96(17) . . ?
C19 C20 K1 171.2(2) . . ?
O8 C20 K2 114.7(2) . 5_767 ?
O7 C20 K2 37.0(2) . 5_767 ?
C19 C20 K2 114.7(2) . 5_767 ?
K1 C20 K2 63.26(13) . 5_767 ?
C20 O7 K2 160.2(3) . . ?
C20 O7 K2 125.6(3) . 5_767 ?
K2 O7 K2 72.9(3) . 5_767 ?
C20 O7 K1 94.95(19) . . ?
K2 O7 K1 95.7(2) . . ?
K2 O7 K1 79.53(18) 5_767 . ?
C20 O8 Nd1 130.7(2) . 7_667 ?
C20 O8 K1 99.00(19) . . ?
Nd1 O8 K1 130.07(8) 7_667 . ?
C1S O1S Nd2 138.5(2) . . ?
C1S O1S H1S 106.9(18) . . ?
Nd2 O1S H1S 114.6(18) . . ?
O1S C1S H1S1 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
O6 K1 N6 97.58(10) 5_767 6_566 ?
O6 K1 O6W' 104.25(14) 5_767 . ?
N6 K1 O6W' 157.86(16) 6_566 . ?
O6 K1 O4W 82.55(9) 5_767 . ?
N6 K1 O4W 100.02(11) 6_566 . ?
O6W' K1 O4W 79.49(13) . . ?
O6 K1 O6W 88.87(15) 5_767 . ?
N6 K1 O6W 169.17(16) 6_566 . ?
O4W K1 O6W 72.09(13) . . ?
O6 K1 O5W 149.87(9) 5_767 . ?
N6 K1 O5W 73.35(12) 6_566 . ?
O6W' K1 O5W 85.75(14) . . ?
O4W K1 O5W 71.26(9) . . ?
O6W K1 O5W 96.74(14) . . ?
O6 K1 O8 117.79(7) 5_767 . ?
N6 K1 O8 110.75(9) 6_566 . ?
O6W' K1 O8 61.85(13) . . ?
O4W K1 O8 139.16(8) . . ?
O6W K1 O8 73.31(13) . . ?
O5W K1 O8 92.10(8) . . ?
O6 K1 O7 75.37(8) 5_767 . ?
N6 K1 O7 110.71(12) 6_566 . ?
O6W' K1 O7 78.85(13) . . ?
O4W K1 O7 143.98(9) . . ?
O6W K1 O7 79.29(13) . . ?
O5W K1 O7 134.76(8) . . ?
O8 K1 O7 43.26(7) . . ?
O6 K1 O8W 63.73(16) 5_767 . ?
N6 K1 O8W 57.56(17) 6_566 . ?
O4W K1 O8W 133.61(15) . . ?
O6W K1 O8W 133.27(19) . . ?
O5W K1 O8W 126.32(16) . . ?
O8 K1 O8W 86.51(15) . . ?
O7 K1 O8W 58.29(15) . . ?
O6 K1 C20 96.66(8) 5_767 . ?
N6 K1 C20 114.07(11) 6_566 . ?
O6W' K1 C20 67.34(13) . . ?
O4W K1 C20 145.63(9) . . ?
O6W K1 C20 73.54(13) . . ?
O5W K1 C20 113.35(9) . . ?
O8 K1 C20 21.30(7) . . ?
O7 K1 C20 22.08(7) . . ?
O8W K1 C20 73.13(15) . . ?
O6 K1 O5 40.03(6) 5_767 5_767 ?
N6 K1 O5 68.52(8) 6_566 5_767 ?
O6W' K1 O5 128.09(13) . 5_767 ?
O4W K1 O5 63.04(7) . 5_767 ?
O6W K1 O5 112.59(14) . 5_767 ?
O5W K1 O5 111.97(8) . 5_767 ?
O8 K1 O5 153.59(7) . 5_767 ?
O7 K1 O5 110.99(7) . 5_767 ?
O8W K1 O5 70.74(15) . 5_767 ?
C20 K1 O5 133.04(7) . 5_767 ?
O6 K1 C15 19.42(7) 5_767 5_767 ?
N6 K1 C15 83.07(10) 6_566 5_767 ?
O6W' K1 C15 117.22(14) . 5_767 ?
O4W K1 C15 72.48(8) . 5_767 ?
O6W K1 C15 101.07(14) . 5_767 ?
O5W K1 C15 131.91(8) . 5_767 ?
O8 K1 C15 135.78(7) . 5_767 ?
O7 K1 C15 92.56(7) . 5_767 ?
O8W K1 C15 65.32(15) . 5_767 ?
C20 K1 C15 114.48(8) . 5_767 ?
O5 K1 C15 20.61(6) 5_767 5_767 ?
O9W K2 O7 110.9(5) 2_757 . ?
O9W K2 O6 102.1(5) 2_757 . ?
O7 K2 O6 60.41(19) . . ?
O9W K2 O7 140.6(5) 2_757 5_767 ?
O7 K2 O7 107.1(3) . 5_767 ?
O6 K2 O7 87.6(2) . 5_767 ?
O9W K2 N5 75.6(5) 2_757 5_767 ?
O7 K2 N5 154.5(3) . 5_767 ?
O6 K2 N5 144.2(3) . 5_767 ?
O7 K2 N5 74.6(2) 5_767 5_767 ?
O9W K2 O9W' 35.6(5) 2_757 . ?
O7 K2 O9W' 127.9(5) . . ?
O6 K2 O9W' 85.4(4) . . ?
O7 K2 O9W' 109.5(5) 5_767 . ?
N5 K2 O9W' 72.1(4) 5_767 . ?
O9W K2 K2 166.5(6) 2_757 5_767 ?
O7 K2 K2 59.6(3) . 5_767 ?
O6 K2 K2 65.3(3) . 5_767 ?
O7 K2 K2 47.5(2) 5_767 5_767 ?
N5 K2 K2 117.2(4) 5_767 5_767 ?
O9W' K2 K2 140.9(5) . 5_767 ?
O9W K2 O6 140.2(5) 2_757 5_767 ?
O7 K2 O6 86.2(2) . 5_767 ?
O6 K2 O6 117.4(3) . 5_767 ?
O7 K2 O6 51.37(15) 5_767 5_767 ?
N5 K2 O6 75.1(2) 5_767 5_767 ?
O9W' K2 O6 145.9(5) . 5_767 ?
K2 K2 O6 52.1(2) 5_767 5_767 ?
O9W K2 O9W 32.6(6) 2_757 . ?
O7 K2 O9W 80.5(3) . . ?
O6 K2 O9W 97.7(3) . . ?
O7 K2 O9W 172.2(4) 5_767 . ?
N5 K2 O9W 97.9(3) 5_767 . ?
O9W' K2 O9W 65.5(5) . . ?
K2 K2 O9W 140.1(5) 5_767 . ?
O6 K2 O9W 129.4(4) 5_767 . ?
O9W K2 O8W' 50.1(6) 2_757 . ?
O7 K2 O8W' 103.2(3) . . ?
O6 K2 O8W' 143.2(5) . . ?
O7 K2 O8W' 129.2(5) 5_767 . ?
N5 K2 O8W' 61.1(3) 5_767 . ?
O9W' K2 O8W' 80.6(5) . . ?
K2 K2 O8W' 138.2(5) 5_767 . ?
O6 K2 O8W' 91.9(5) 5_767 . ?
O9W K2 O8W' 45.6(5) . . ?
O9W K2 C20 124.4(5) 2_757 5_767 ?
O7 K2 C20 124.2(3) . 5_767 ?
O6 K2 C20 98.7(2) . 5_767 ?
O7 K2 C20 17.33(10) 5_767 5_767 ?
N5 K2 C20 58.32(17) 5_767 5_767 ?
O9W' K2 C20 97.0(4) . 5_767 ?
K2 K2 C20 64.7(3) 5_767 5_767 ?
O6 K2 C20 56.69(14) 5_767 5_767 ?
O9W K2 C20 154.9(4) . 5_767 ?
O8W' K2 C20 116.7(4) . 5_767 ?
O9W K2 K1 102.3(5) 2_757 5_767 ?
O7 K2 K1 107.1(3) . 5_767 ?
O6 K2 K1 49.98(14) . 5_767 ?
O7 K2 K1 55.67(15) 5_767 5_767 ?
N5 K2 K1 94.9(2) 5_767 5_767 ?
O9W' K2 K1 67.6(4) . 5_767 ?
K2 K2 K1 73.6(3) 5_767 5_767 ?
O6 K2 K1 106.4(2) 5_767 5_767 ?
O9W K2 K1 124.2(3) . 5_767 ?
O8W' K2 K1 145.3(3) . 5_767 ?
C20 K2 K1 57.02(12) 5_767 5_767 ?
K2 O8W' K2 101.2(9) . 2_757 ?
O9W' O9W K2 97.1(9) 2_757 2_757 ?
O9W' O9W K2 116.5(9) 2_757 . ?
K2 O9W K2 145.3(6) 2_757 . ?
O9W O9W' K2 47.3(7) 2_757 . ?

_refine_diff_density_max         1.112
_refine_diff_density_min         -2.010
_refine_diff_density_rms         0.151

