# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_H7doa3p
_database_code_depnum_ccdc_archive 'CCDC 1469446'
_audit_update_record             
;
2016-03-18 deposited with the CCDC.
2016-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13 H36 K N4 O14 P3'
_chemical_formula_weight         604.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_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                   37.6442(6)
_cell_length_b                   8.43360(10)
_cell_length_c                   16.1400(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.4570(10)
_cell_angle_gamma                90.00
_cell_volume                     4800.91(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9979
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      27.24

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2544
_exptl_absorpt_coefficient_mu    0.497
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8899
_exptl_absorpt_correction_T_max  0.9246
_exptl_absorpt_process_details   'SADABS - Sheldrick 2004'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20252
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.28
_diffrn_reflns_theta_max         25.03
_reflns_number_total             4185
_reflns_number_gt                3611
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART, (Bruker, 2004)'
_computing_cell_refinement       'Bruker SAINT, (Bruker, 2004)'
_computing_data_reduction        'Bruker SAINT, (Bruker, 2004)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ORTEP3(Farrugia,1997)
_computing_publication_material  'WinGX (Farrugia, 1999)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0458P)²+1 .1250P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4185
_refine_ls_number_parameters     319
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.1027
_refine_ls_wR_factor_gt          0.0993
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.511790(17) 0.94536(7) 0.13199(4) 0.01738(16) Uani 1 1 d . . .
P1 P 0.343215(19) -0.11782(8) 0.11807(4) 0.01227(17) Uani 1 1 d . . .
P2 P 0.411520(19) 0.09249(8) 0.41124(4) 0.01144(17) Uani 1 1 d . . .
P3 P 0.45674(2) 0.33373(8) 0.10973(5) 0.01499(17) Uani 1 1 d . . .
O1S O 0.45421(5) 0.8216(2) 0.18778(13) 0.0196(4) Uani 1 1 d . . .
H1D H 0.4567 0.7330 0.1691 0.024 Uiso 1 1 d R . .
H1C H 0.4321 0.8459 0.1591 0.024 Uiso 1 1 d R . .
O2S O 0.51139(5) 0.6565(2) 0.06731(13) 0.0211(4) Uani 1 1 d . . .
H2C H 0.4944 0.5997 0.0714 0.025 Uiso 1 1 d R . .
H2D H 0.5057 0.6745 0.0144 0.025 Uiso 1 1 d R . .
O3S O 0.31736(6) 0.8047(3) 0.35767(15) 0.0327(5) Uani 1 1 d . . .
H3D H 0.3373 0.8551 0.3805 0.039 Uiso 1 1 d R . .
H3C H 0.3097 0.8312 0.3051 0.039 Uiso 1 1 d R . .
O1 O 0.35575(5) -0.1281(2) 0.22025(12) 0.0177(4) Uani 1 1 d . . .
H1 H 0.3739 -0.0656 0.2433 0.027 Uiso 1 1 calc R . .
O2 O 0.31885(5) -0.2641(2) 0.08003(13) 0.0176(4) Uani 1 1 d . . .
O3 O 0.37638(5) -0.1012(2) 0.08722(12) 0.0172(4) Uani 1 1 d . . .
O4 O 0.23884(6) 0.1552(2) 0.39079(14) 0.0248(5) Uani 1 1 d . . .
H4 H 0.2186 0.1922 0.3935 0.037 Uiso 1 1 calc R . .
O5 O 0.23923(6) 0.3781(3) 0.31455(15) 0.0267(5) Uani 1 1 d . . .
O6 O 0.37295(5) 0.0519(2) 0.42628(12) 0.0164(4) Uani 1 1 d . . .
H6 H 0.3760 0.0627 0.4801 0.025 Uiso 1 1 calc R . .
O7 O 0.40473(5) 0.0608(2) 0.31455(12) 0.0166(4) Uani 1 1 d . . .
O8 O 0.44413(5) 0.0058(2) 0.47609(12) 0.0167(4) Uani 1 1 d . . .
O9 O 0.42630(5) 0.2839(2) 0.01702(12) 0.0196(4) Uani 1 1 d . . .
H9 H 0.4323 0.1959 0.0015 0.029 Uiso 1 1 calc R . .
O10 O 0.49335(5) 0.2542(2) 0.12202(12) 0.0165(4) Uani 1 1 d . . .
O11 O 0.45622(5) 0.5090(2) 0.11709(12) 0.0165(4) Uani 1 1 d . . .
N1 N 0.32793(6) 0.2022(3) 0.12619(14) 0.0122(5) Uani 1 1 d . . .
N4 N 0.30633(6) 0.2800(3) 0.28551(16) 0.0168(5) Uani 1 1 d . . .
H40 H 0.3281 0.2268 0.2862 0.020 Uiso 1 1 calc R . .
N7 N 0.38673(6) 0.3895(3) 0.35972(14) 0.0116(5) Uani 1 1 d . . .
N10 N 0.40848(6) 0.3406(3) 0.21011(14) 0.0120(5) Uani 1 1 d . . .
H10 H 0.3974 0.2726 0.2395 0.014 Uiso 1 1 calc R . .
C2 C 0.29728(7) 0.3127(3) 0.12407(19) 0.0169(6) Uani 1 1 d . . .
H2A H 0.2776 0.3108 0.0643 0.020 Uiso 1 1 calc R . .
H2B H 0.3077 0.4216 0.1351 0.020 Uiso 1 1 calc R . .
C3 C 0.27895(8) 0.2733(4) 0.19155(19) 0.0195(6) Uani 1 1 d . . .
H3A H 0.2580 0.3489 0.1848 0.023 Uiso 1 1 calc R . .
H3B H 0.2679 0.1656 0.1795 0.023 Uiso 1 1 calc R . .
C5 C 0.31870(8) 0.4461(3) 0.31901(19) 0.0176(6) Uani 1 1 d . . .
H5A H 0.2996 0.4941 0.3409 0.021 Uiso 1 1 calc R . .
H5B H 0.3204 0.5125 0.2699 0.021 Uiso 1 1 calc R . .
C6 C 0.35693(7) 0.4421(3) 0.39303(18) 0.0156(6) Uani 1 1 d . . .
H6A H 0.3632 0.5492 0.4192 0.019 Uiso 1 1 calc R . .
H6B H 0.3558 0.3688 0.4400 0.019 Uiso 1 1 calc R . .
C8 C 0.40108(8) 0.5260(3) 0.32399(17) 0.0139(5) Uani 1 1 d . . .
H8A H 0.4157 0.5963 0.3732 0.017 Uiso 1 1 calc R . .
H8B H 0.3794 0.5874 0.2842 0.017 Uiso 1 1 calc R . .
C9 C 0.42632(8) 0.4733(3) 0.27323(17) 0.0151(6) Uani 1 1 d . . .
H9A H 0.4310 0.5645 0.2398 0.018 Uiso 1 1 calc R . .
H9B H 0.4511 0.4376 0.3156 0.018 Uiso 1 1 calc R . .
C11 C 0.37691(7) 0.4029(3) 0.13096(17) 0.0138(5) Uani 1 1 d . . .
H11A H 0.3879 0.4596 0.0920 0.017 Uiso 1 1 calc R . .
H11B H 0.3618 0.4800 0.1510 0.017 Uiso 1 1 calc R . .
C12 C 0.35107(7) 0.2732(3) 0.07873(17) 0.0140(5) Uani 1 1 d . . .
H12A H 0.3341 0.3174 0.0219 0.017 Uiso 1 1 calc R . .
H12B H 0.3666 0.1892 0.0652 0.017 Uiso 1 1 calc R . .
C13 C 0.31170(7) 0.0504(3) 0.08394(17) 0.0142(6) Uani 1 1 d . . .
H13A H 0.3041 0.0625 0.0190 0.017 Uiso 1 1 calc R . .
H13B H 0.2885 0.0280 0.0974 0.017 Uiso 1 1 calc R . .
C14 C 0.29111(8) 0.1897(3) 0.3468(2) 0.0213(6) Uani 1 1 d . . .
H14A H 0.3105 0.1898 0.4069 0.026 Uiso 1 1 calc R . .
H14B H 0.2867 0.0782 0.3266 0.026 Uiso 1 1 calc R . .
C15 C 0.25395(7) 0.2581(4) 0.35174(17) 0.0156(6) Uani 1 1 d . . .
C16 C 0.41759(7) 0.3029(3) 0.42784(17) 0.0129(5) Uani 1 1 d . . .
H16A H 0.4175 0.3307 0.4873 0.015 Uiso 1 1 calc R . .
H16B H 0.4424 0.3350 0.4246 0.015 Uiso 1 1 calc R . .
C17 C 0.43794(8) 0.2451(3) 0.18832(17) 0.0142(5) Uani 1 1 d . . .
H17A H 0.4267 0.1412 0.1647 0.017 Uiso 1 1 calc R . .
H17B H 0.4593 0.2247 0.2440 0.017 Uiso 1 1 calc R . .


_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 O2S 2.649(2) . ?
K1 O10 2.686(2) 1_565 ?
K1 O1S 2.822(2) . ?
K1 O8 2.8428(19) 2_665 ?
K1 O8 2.9170(19) 6_565 ?
K1 O1S 2.930(2) 2_655 ?
K1 O7 3.110(2) 2_665 ?
K1 P2 3.4306(9) 2_665 ?
K1 P3 3.8251(9) 1_565 ?
K1 K1 4.1410(12) 5_675 ?
K1 K1 4.2026(12) 2_655 ?
K1 H1D 2.9568 . ?
K1 H2C 3.0715 . ?
K1 H2D 2.9275 . ?
P1 O3 1.5036(19) . ?
P1 O2 1.532(2) . ?
P1 O1 1.5510(19) . ?
P1 C13 1.808(3) . ?
P2 O8 1.4960(19) . ?
P2 O7 1.5143(19) . ?
P2 O6 1.5907(19) . ?
P2 C16 1.798(3) . ?
P2 K1 3.4306(9) 2_645 ?
P3 O10 1.482(2) . ?
P3 O11 1.483(2) . ?
P3 O9 1.591(2) . ?
P3 C17 1.816(3) . ?
P3 K1 3.8251(9) 1_545 ?
O1S K1 2.930(2) 2_655 ?
O1S H1D 0.8231 . ?
O1S H1C 0.8231 . ?
O2S H2C 0.8199 . ?
O2S H2D 0.8192 . ?
O3S H3D 0.8293 . ?
O3S H3C 0.8264 . ?
O1 H1 0.8400 . ?
O4 C15 1.313(3) . ?
O4 H4 0.8400 . ?
O5 C15 1.208(3) . ?
O6 H6 0.8400 . ?
O7 K1 3.110(2) 2_645 ?
O8 K1 2.8428(19) 2_645 ?
O8 K1 2.9170(19) 6_566 ?
O9 H9 0.8400 . ?
O10 K1 2.686(2) 1_545 ?
N1 C12 1.473(3) . ?
N1 C2 1.474(3) . ?
N1 C13 1.478(3) . ?
N4 C3 1.507(4) . ?
N4 C14 1.511(4) . ?
N4 C5 1.515(3) . ?
N4 H40 0.9300 . ?
N7 C6 1.471(3) . ?
N7 C8 1.472(3) . ?
N7 C16 1.483(3) . ?
N10 C11 1.503(3) . ?
N10 C9 1.505(3) . ?
N10 C17 1.508(3) . ?
N10 H10 0.9300 . ?
C2 C3 1.516(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C5 C6 1.516(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 C9 1.522(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C11 C12 1.510(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.541(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 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
O2S K1 O10 154.51(6) . 1_565 ?
O2S K1 O1S 83.48(6) . . ?
O10 K1 O1S 99.58(6) 1_565 . ?
O2S K1 O8 81.22(6) . 2_665 ?
O10 K1 O8 89.04(6) 1_565 2_665 ?
O1S K1 O8 160.13(6) . 2_665 ?
O2S K1 O8 84.65(6) . 6_565 ?
O10 K1 O8 71.46(6) 1_565 6_565 ?
O1S K1 O8 77.93(6) . 6_565 ?
O8 K1 O8 88.07(6) 2_665 6_565 ?
O2S K1 O1S 90.24(6) . 2_655 ?
O10 K1 O1S 114.76(6) 1_565 2_655 ?
O1S K1 O1S 70.69(7) . 2_655 ?
O8 K1 O1S 121.80(6) 2_665 2_655 ?
O8 K1 O1S 148.58(6) 6_565 2_655 ?
O2S K1 O7 105.27(6) . 2_665 ?
O10 K1 O7 85.87(5) 1_565 2_665 ?
O1S K1 O7 147.32(6) . 2_665 ?
O8 K1 O7 50.51(5) 2_665 2_665 ?
O8 K1 O7 133.48(5) 6_565 2_665 ?
O1S K1 O7 77.74(5) 2_655 2_665 ?
O2S K1 P2 98.16(5) . 2_665 ?
O10 K1 P2 81.68(4) 1_565 2_665 ?
O1S K1 P2 173.49(5) . 2_665 ?
O8 K1 P2 25.45(4) 2_665 2_665 ?
O8 K1 P2 108.46(4) 6_565 2_665 ?
O1S K1 P2 102.95(4) 2_655 2_665 ?
O7 K1 P2 26.19(3) 2_665 2_665 ?
O2S K1 P3 145.32(5) . 1_565 ?
O10 K1 P3 17.02(4) 1_565 1_565 ?
O1S K1 P3 83.99(4) . 1_565 ?
O8 K1 P3 101.65(4) 2_665 1_565 ?
O8 K1 P3 61.12(4) 6_565 1_565 ?
O1S K1 P3 115.63(4) 2_655 1_565 ?
O7 K1 P3 102.69(4) 2_665 1_565 ?
P2 K1 P3 97.93(2) 2_665 1_565 ?
O2S K1 K1 80.18(5) . 5_675 ?
O10 K1 K1 76.38(4) 1_565 5_675 ?
O1S K1 K1 119.89(5) . 5_675 ?
O8 K1 K1 44.75(4) 2_665 5_675 ?
O8 K1 K1 43.32(4) 6_565 5_675 ?
O1S K1 K1 164.34(5) 2_655 5_675 ?
O7 K1 K1 92.76(4) 2_665 5_675 ?
P2 K1 K1 66.623(19) 2_665 5_675 ?
P3 K1 K1 78.37(2) 1_565 5_675 ?
O2S K1 K1 112.54(4) . 2_655 ?
O10 K1 K1 85.54(4) 1_565 2_655 ?
O1S K1 K1 44.08(4) . 2_655 ?
O8 K1 K1 155.47(4) 2_665 2_655 ?
O8 K1 K1 112.61(4) 6_565 2_655 ?
O1S K1 K1 42.06(4) 2_655 2_655 ?
O7 K1 K1 105.17(4) 2_665 2_655 ?
P2 K1 K1 130.07(2) 2_665 2_655 ?
P3 K1 K1 78.815(15) 1_565 2_655 ?
K1 K1 K1 153.56(3) 5_675 2_655 ?
O2S K1 H1D 67.4 . . ?
O10 K1 H1D 114.5 1_565 . ?
O1S K1 H1D 16.2 . . ?
O8 K1 H1D 146.6 2_665 . ?
O8 K1 H1D 78.3 6_565 . ?
O1S K1 H1D 71.2 2_655 . ?
O7 K1 H1D 147.8 2_665 . ?
P2 K1 H1D 163.8 2_665 . ?
P3 K1 H1D 98.2 1_565 . ?
K1 K1 H1D 115.5 5_675 . ?
K1 K1 H1D 55.3 2_655 . ?
O2S K1 H2C 14.1 . . ?
O10 K1 H2C 151.6 1_565 . ?
O1S K1 H2C 69.4 . . ?
O8 K1 H2C 94.6 2_665 . ?
O8 K1 H2C 80.5 6_565 . ?
O1S K1 H2C 87.1 2_655 . ?
O7 K1 H2C 117.9 2_665 . ?
P2 K1 H2C 112.3 2_665 . ?
P3 K1 H2C 137.3 1_565 . ?
K1 K1 H2C 86.5 5_675 . ?
K1 K1 H2C 101.5 2_655 . ?
H1D K1 H2C 53.3 . . ?
O2S K1 H2D 15.9 . . ?
O10 K1 H2D 139.3 1_565 . ?
O1S K1 H2D 91.3 . . ?
O8 K1 H2D 70.9 2_665 . ?
O8 K1 H2D 72.8 6_565 . ?
O1S K1 H2D 105.9 2_655 . ?
O7 K1 H2D 105.5 2_665 . ?
P2 K1 H2D 91.8 2_665 . ?
P3 K1 H2D 133.6 1_565 . ?
K1 K1 H2D 64.3 5_675 . ?
K1 K1 H2D 126.5 2_655 . ?
H1D K1 H2D 75.9 . . ?
H2C K1 H2D 24.9 . . ?
O3 P1 O2 113.12(11) . . ?
O3 P1 O1 112.20(11) . . ?
O2 P1 O1 107.36(11) . . ?
O3 P1 C13 111.00(12) . . ?
O2 P1 C13 105.82(11) . . ?
O1 P1 C13 106.93(12) . . ?
O8 P2 O7 115.89(11) . . ?
O8 P2 O6 110.95(11) . . ?
O7 P2 O6 106.56(10) . . ?
O8 P2 C16 110.34(12) . . ?
O7 P2 C16 107.14(12) . . ?
O6 P2 C16 105.36(11) . . ?
O8 P2 K1 54.74(7) . 2_645 ?
O7 P2 K1 65.01(8) . 2_645 ?
O6 P2 K1 146.21(8) . 2_645 ?
C16 P2 K1 108.38(9) . 2_645 ?
O10 P3 O11 118.52(11) . . ?
O10 P3 O9 109.70(11) . . ?
O11 P3 O9 108.24(11) . . ?
O10 P3 C17 106.95(12) . . ?
O11 P3 C17 109.57(12) . . ?
O9 P3 C17 102.70(12) . . ?
O10 P3 K1 32.04(8) . 1_545 ?
O11 P3 K1 150.17(8) . 1_545 ?
O9 P3 K1 92.92(8) . 1_545 ?
C17 P3 K1 84.98(9) . 1_545 ?
K1 O1S K1 93.86(6) . 2_655 ?
K1 O1S H1D 91.3 . . ?
K1 O1S H1D 128.4 2_655 . ?
K1 O1S H1C 117.7 . . ?
K1 O1S H1C 118.4 2_655 . ?
H1D O1S H1C 103.8 . . ?
K1 O2S H2C 113.7 . . ?
K1 O2S H2D 101.8 . . ?
H2C O2S H2D 105.3 . . ?
H3D O3S H3C 104.8 . . ?
P1 O1 H1 109.5 . . ?
C15 O4 H4 109.5 . . ?
P2 O6 H6 109.5 . . ?
P2 O7 K1 88.80(8) . 2_645 ?
P2 O8 K1 99.81(9) . 2_645 ?
P2 O8 K1 142.20(11) . 6_566 ?
K1 O8 K1 91.93(6) 2_645 6_566 ?
P3 O9 H9 109.5 . . ?
P3 O10 K1 130.95(11) . 1_545 ?
C12 N1 C2 109.4(2) . . ?
C12 N1 C13 109.6(2) . . ?
C2 N1 C13 110.0(2) . . ?
C3 N4 C14 110.9(2) . . ?
C3 N4 C5 114.2(2) . . ?
C14 N4 C5 111.9(2) . . ?
C3 N4 H40 106.4 . . ?
C14 N4 H40 106.4 . . ?
C5 N4 H40 106.4 . . ?
C6 N7 C8 109.8(2) . . ?
C6 N7 C16 112.2(2) . . ?
C8 N7 C16 112.1(2) . . ?
C11 N10 C9 110.4(2) . . ?
C11 N10 C17 114.6(2) . . ?
C9 N10 C17 111.4(2) . . ?
C11 N10 H10 106.7 . . ?
C9 N10 H10 106.7 . . ?
C17 N10 H10 106.7 . . ?
N1 C2 C3 113.2(2) . . ?
N1 C2 H2A 108.9 . . ?
C3 C2 H2A 108.9 . . ?
N1 C2 H2B 108.9 . . ?
C3 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
N4 C3 C2 113.1(2) . . ?
N4 C3 H3A 109.0 . . ?
C2 C3 H3A 109.0 . . ?
N4 C3 H3B 109.0 . . ?
C2 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
N4 C5 C6 110.5(2) . . ?
N4 C5 H5A 109.6 . . ?
C6 C5 H5A 109.6 . . ?
N4 C5 H5B 109.6 . . ?
C6 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
N7 C6 C5 110.7(2) . . ?
N7 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
N7 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
N7 C8 C9 111.5(2) . . ?
N7 C8 H8A 109.3 . . ?
C9 C8 H8A 109.3 . . ?
N7 C8 H8B 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
N10 C9 C8 111.5(2) . . ?
N10 C9 H9A 109.3 . . ?
C8 C9 H9A 109.3 . . ?
N10 C9 H9B 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
N10 C11 C12 112.6(2) . . ?
N10 C11 H11A 109.1 . . ?
C12 C11 H11A 109.1 . . ?
N10 C11 H11B 109.1 . . ?
C12 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
N1 C12 C11 112.7(2) . . ?
N1 C12 H12A 109.0 . . ?
C11 C12 H12A 109.0 . . ?
N1 C12 H12B 109.0 . . ?
C11 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
N1 C13 P1 114.69(18) . . ?
N1 C13 H13A 108.6 . . ?
P1 C13 H13A 108.6 . . ?
N1 C13 H13B 108.6 . . ?
P1 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
N4 C14 C15 113.8(2) . . ?
N4 C14 H14A 108.8 . . ?
C15 C14 H14A 108.8 . . ?
N4 C14 H14B 108.8 . . ?
C15 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
O5 C15 O4 126.3(2) . . ?
O5 C15 C14 123.7(2) . . ?
O4 C15 C14 109.3(2) . . ?
N7 C16 P2 110.48(17) . . ?
N7 C16 H16A 109.6 . . ?
P2 C16 H16A 109.6 . . ?
N7 C16 H16B 109.6 . . ?
P2 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
N10 C17 P3 116.17(18) . . ?
N10 C17 H17A 108.2 . . ?
P3 C17 H17A 108.2 . . ?
N10 C17 H17B 108.2 . . ?
P3 C17 H17B 108.2 . . ?
H17A C17 H17B 107.4 . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         1.026
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.075
