# 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_Hphen4_H8L_6_8H2O
_database_code_depnum_ccdc_archive 'CCDC 1473692'
_audit_update_record             
;
2016-06-07 deposited with the CCDC.
2016-07-12 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            'C27 H31.80 N4 O15.40 P3'
_chemical_formula_weight         751.67

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'
N N 0.0311 0.0180 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   11.299(1)
_cell_length_b                   11.487(1)
_cell_length_c                   13.711(2)
_cell_angle_alpha                83.501(9)
_cell_angle_beta                 65.75(1)
_cell_angle_gamma                73.380(9)
_cell_volume                     1554.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    120
_cell_measurement_reflns_used    2400
_cell_measurement_theta_min      4.45
_cell_measurement_theta_max      58.92

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_F_000             780
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    2.504
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.47
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_diffrn_ambient_temperature      120
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Onyx'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9854
_diffrn_reflns_av_unetI/netI     0.1310
_diffrn_reflns_av_R_equivalents  0.0995
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.450
_diffrn_reflns_theta_max         58.920
_diffrn_reflns_theta_full        58.920
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4461
_reflns_number_gt                2568
_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       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_structure_solution    'SIR97 (Altomare 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury 3.8 (CCDC, 2016)'
_computing_publication_material  'PARST97 (Nardelli, 1995)'
_refine_special_details          ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0825P)²+0.3882P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0024(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4461
_refine_ls_number_parameters     524
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.1415
_refine_ls_R_factor_gt           0.0758
_refine_ls_wR_factor_ref         0.2063
_refine_ls_wR_factor_gt          0.1719
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.003
_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
N1A N 0.9821(6) 0.1361(5) 0.8954(5) 0.0350(14) Uani 1 1 d . . . . .
C1A C 1.0304(8) 0.1284(6) 0.7900(6) 0.045(2) Uani 1 1 d . . . . .
H1A H 1.1063 0.1560 0.7503 0.054 Uiso 1 1 calc R U . . .
C2A C 0.9743(8) 0.0811(7) 0.7343(6) 0.050(2) Uani 1 1 d . . . . .
H2A H 1.0144 0.0761 0.6600 0.060 Uiso 1 1 calc R U . . .
C3A C 0.8619(8) 0.0429(6) 0.7887(6) 0.046(2) Uani 1 1 d . . . . .
H3A H 0.8227 0.0131 0.7526 0.056 Uiso 1 1 calc R U . . .
C4A C 0.8055(7) 0.0492(6) 0.9015(6) 0.0379(18) Uani 1 1 d . . . . .
C5A C 0.6865(7) 0.0125(6) 0.9681(6) 0.0414(19) Uani 1 1 d . . . . .
H5A H 0.6437 -0.0191 0.9363 0.050 Uiso 1 1 calc R U . . .
C6A C 0.6340(7) 0.0225(6) 1.0768(6) 0.0383(18) Uani 1 1 d . . . . .
H6A H 0.5569 -0.0028 1.1178 0.046 Uiso 1 1 calc R U . . .
C7A C 0.6969(7) 0.0718(5) 1.1284(6) 0.0319(17) Uani 1 1 d . . . . .
C8A C 0.6465(7) 0.0868(6) 1.2391(6) 0.0371(18) Uani 1 1 d . . . . .
H8A H 0.5689 0.0634 1.2826 0.045 Uiso 1 1 calc R U . . .
C9A C 0.7092(7) 0.1352(6) 1.2843(6) 0.0385(18) Uani 1 1 d . . . . .
H9A H 0.6762 0.1439 1.3581 0.046 Uiso 1 1 calc R U . . .
C10A C 0.8236(7) 0.1710(5) 1.2173(6) 0.0355(17) Uani 1 1 d . . . . .
H10A H 0.8682 0.2037 1.2466 0.043 Uiso 1 1 calc R U . . .
N2A N 0.8699(6) 0.1594(5) 1.1124(5) 0.0301(13) Uani 1 1 d D . . . .
C11A C 0.8132(6) 0.1087(5) 1.0641(5) 0.0265(15) Uani 1 1 d . . . . .
C12A C 0.8686(7) 0.0978(5) 0.9510(5) 0.0284(16) Uani 1 1 d . . . . .
N1B N 0.6971(6) 0.4054(5) 1.0134(5) 0.0307(14) Uani 1 1 d D . . . .
C1B C 0.8026(7) 0.4256(6) 0.9302(6) 0.0359(18) Uani 1 1 d . . . . .
H1B H 0.8656 0.4543 0.9407 0.043 Uiso 1 1 calc R U . . .
C2B C 0.8188(7) 0.4039(6) 0.8273(6) 0.0386(18) Uani 1 1 d . . . . .
H2B H 0.8936 0.4159 0.7686 0.046 Uiso 1 1 calc R U . . .
C3B C 0.7235(7) 0.3648(6) 0.8135(6) 0.0406(19) Uani 1 1 d . . . . .
H3B H 0.7325 0.3520 0.7447 0.049 Uiso 1 1 calc R U . . .
C4B C 0.6125(7) 0.3436(6) 0.9015(6) 0.0364(18) Uani 1 1 d . . . . .
C5B C 0.5090(7) 0.3025(6) 0.8915(6) 0.0371(18) Uani 1 1 d . . . . .
H5B H 0.5140 0.2905 0.8238 0.045 Uiso 1 1 calc R U . . .
C6B C 0.4037(7) 0.2808(6) 0.9798(6) 0.0396(18) Uani 1 1 d . . . . .
H6B H 0.3386 0.2531 0.9716 0.048 Uiso 1 1 calc R U . . .
C7B C 0.3924(6) 0.3004(6) 1.0850(6) 0.0326(17) Uani 1 1 d . . . . .
C8B C 0.2907(7) 0.2766(6) 1.1763(7) 0.0422(19) Uani 1 1 d . . . . .
H8B H 0.2251 0.2468 1.1711 0.051 Uiso 1 1 calc R U . . .
C9B C 0.2850(7) 0.2963(6) 1.2754(6) 0.0420(19) Uani 1 1 d . . . . .
H9B H 0.2158 0.2810 1.3375 0.050 Uiso 1 1 calc R U . . .
C10B C 0.3846(7) 0.3395(6) 1.2805(6) 0.0418(19) Uani 1 1 d . . . . .
H10B H 0.3805 0.3522 1.3477 0.050 Uiso 1 1 calc R U . . .
N2B N 0.4868(6) 0.3642(4) 1.1943(5) 0.0335(14) Uani 1 1 d . . . . .
C11B C 0.4909(6) 0.3424(5) 1.0977(6) 0.0297(16) Uani 1 1 d . . . . .
C12B C 0.6013(6) 0.3640(5) 1.0037(5) 0.0292(16) Uani 1 1 d . . . . .
C1 C 0.5012(7) 0.3858(6) 0.5588(6) 0.0325(17) Uani 1 1 d . . . . .
H1 H 0.4784 0.3263 0.5239 0.050 Uiso 0.586(4) 1 d . U P A 1
O11 O 0.5256(8) 0.3001(7) 0.6351(7) 0.041(2) Uani 0.586(4) 1 d . . P A 1
P1 P 0.4935(4) 0.1701(3) 0.6529(3) 0.0395(11) Uani 0.586(4) 1 d . . P A 1
O12 O 0.5078(6) 0.1115(6) 0.5349(6) 0.092(3) Uani 1 1 d . . . A 1
O13 O 0.3624(6) 0.1877(5) 0.7195(8) 0.119(3) Uani 1 1 d . . . A 1
O14 O 0.6016(7) 0.0857(6) 0.6977(6) 0.034(2) Uani 0.586(4) 1 d . . P A 1
H1' H 0.5098 0.3181 0.6154 0.050 Uiso 0.415(4) 1 d . U P B 2
O11' O 0.4606(10) 0.3150(9) 0.5124(8) 0.030(3) Uani 0.415(4) 1 d . . P A 2
P1' P 0.3986(4) 0.2017(4) 0.5667(3) 0.0332(14) Uani 0.415(4) 1 d . . P A 2
O14' O 0.2759(11) 0.2108(11) 0.5352(9) 0.032(3) Uani 0.415(4) 1 d . U P A 2
C2 C 0.6307(6) 0.4208(5) 0.4912(5) 0.0314(16) Uani 1 1 d . . . . .
H2 H 0.6527 0.4658 0.5352 0.038 Uiso 1 1 calc R U . . .
O21 O 0.7365(4) 0.3122(4) 0.4512(4) 0.0380(12) Uani 1 1 d . . . . .
P2 P 0.8836(2) 0.29245(18) 0.44982(17) 0.0451(6) Uani 1 1 d . . . . .
O22 O 0.9797(6) 0.2823(7) 0.3286(6) 0.045(3) Uani 0.741(13) 1 d . . P C 1
O23 O 0.8841(7) 0.3955(7) 0.5047(8) 0.046(2) Uani 0.741(13) 1 d . . P C 1
O24 O 0.9206(14) 0.1675(11) 0.4981(10) 0.074(4) Uani 0.741(13) 1 d . . P C 1
O22' O 0.9529(19) 0.387(2) 0.3732(19) 0.059(9) Uani 0.259(13) 1 d . . P C 2
O23' O 0.860(2) 0.331(3) 0.564(2) 0.052(8) Uani 0.259(13) 1 d . . P C 2
O24' O 0.937(3) 0.166(2) 0.431(3) 0.076(11) Uani 0.259(13) 1 d . . P C 2
C3 C 0.3853(6) 0.5001(5) 0.6023(5) 0.0299(16) Uani 1 1 d . . . . .
H3 H 0.4029 0.5455 0.6490 0.036 Uiso 1 1 calc R U . . .
O31 O 0.2631(5) 0.4651(4) 0.6602(3) 0.0362(12) Uani 1 1 d . . . . .
P3 P 0.18405(18) 0.47997(16) 0.78766(14) 0.0333(5) Uani 1 1 d . . . . .
O32 O 0.2527(5) 0.5360(5) 0.8313(4) 0.0477(14) Uani 1 1 d . . . . .
O33 O 0.0420(5) 0.5525(4) 0.8047(4) 0.0476(14) Uani 1 1 d . . . . .
O34 O 0.1783(5) 0.3496(4) 0.8266(4) 0.0511(14) Uani 1 1 d . . . . .
OW1 O 0.0734(6) 0.3817(5) 0.5768(5) 0.0648(17) Uani 1 1 d . . . . .
OW2 O 0.8235(7) -0.0230(6) 0.5480(5) 0.091(2) Uani 1 1 d . . . . .
OW3 O 0.9259(5) -0.2648(4) 0.9614(4) 0.0408(13) Uani 1 1 d . . . . .
OW4 O 0.2706(15) 0.1575(14) 0.5224(12) 0.056(4) Uani 0.4 1 d . U P . .
HN1 H 0.920(6) 0.192(6) 1.065(5) 0.10(4) Uiso 1 1 d D . . . .
HW1 H 0.951(7) -0.327(7) 0.924(6) 0.050 Uiso 1 1 d . U . . .
HW2 H 0.896(7) -0.304(6) 1.031(6) 0.050 Uiso 1 1 d . U . . .
HN2 H 0.699(6) 0.412(6) 1.070(2) 0.04(2) Uiso 1 1 d D . . . .


_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
N1A C1A 1.322(9) . ?
N1A C12A 1.365(8) . ?
C1A C2A 1.402(11) . ?
C2A C3A 1.352(11) . ?
C3A C4A 1.412(10) . ?
C4A C12A 1.411(9) . ?
C4A C5A 1.431(10) . ?
C5A C6A 1.364(10) . ?
C6A C7A 1.435(9) . ?
C7A C8A 1.397(10) . ?
C7A C11A 1.403(9) . ?
C8A C9A 1.364(10) . ?
C9A C10A 1.389(10) . ?
C10A N2A 1.321(9) . ?
N2A C11A 1.355(8) . ?
C11A C12A 1.419(9) . ?
N1B C1B 1.326(9) . ?
N1B C12B 1.358(8) . ?
C1B C2B 1.388(10) . ?
C2B C3B 1.364(10) . ?
C3B C4B 1.397(10) . ?
C4B C12B 1.395(10) . ?
C4B C5B 1.440(10) . ?
C5B C6B 1.364(10) . ?
C6B C7B 1.434(10) . ?
C7B C8B 1.372(10) . ?
C7B C11B 1.409(9) . ?
C8B C9B 1.375(10) . ?
C9B C10B 1.381(10) . ?
C10B N2B 1.343(9) . ?
N2B C11B 1.356(8) . ?
C11B C12B 1.437(9) . ?
C1 O11' 1.360(11) . ?
C1 O11 1.410(10) . ?
C1 C2 1.517(9) . ?
C1 C3 1.532(9) . ?
O11 P1 1.605(8) . ?
P1 O13 1.352(7) . ?
P1 O14 1.617(8) . ?
P1 O12 1.751(9) . ?
O11' P1' 1.616(11) . ?
P1' O14' 1.587(12) . ?
P1' OW4 1.982(16) . ?
O14' OW4 0.680(15) . ?
C2 O21 1.431(7) . ?
C2 C3 1.528(9) 2_666 ?
O21 P2 1.604(5) . ?
P2 O24' 1.41(2) . ?
P2 O23 1.476(7) . ?
P2 O24 1.531(11) . ?
P2 O22' 1.56(2) . ?
P2 O23' 1.57(2) . ?
P2 O22 1.564(7) . ?
C3 O31 1.429(7) . ?
C3 C2 1.528(9) 2_666 ?
O31 P3 1.606(5) . ?
P3 O32 1.459(5) . ?
P3 O33 1.515(5) . ?
P3 O34 1.543(5) . ?

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
C1A N1A C12A 116.4(6) . . ?
N1A C1A C2A 124.0(8) . . ?
C3A C2A C1A 119.9(7) . . ?
C2A C3A C4A 118.6(7) . . ?
C3A C4A C12A 117.7(7) . . ?
C3A C4A C5A 123.9(7) . . ?
C12A C4A C5A 118.3(7) . . ?
C6A C5A C4A 121.9(7) . . ?
C5A C6A C7A 120.5(7) . . ?
C8A C7A C11A 118.5(6) . . ?
C8A C7A C6A 123.2(7) . . ?
C11A C7A C6A 118.3(7) . . ?
C9A C8A C7A 121.0(7) . . ?
C8A C9A C10A 118.3(7) . . ?
N2A C10A C9A 120.8(7) . . ?
C10A N2A C11A 123.0(7) . . ?
N2A C11A C7A 118.3(6) . . ?
N2A C11A C12A 120.3(6) . . ?
C7A C11A C12A 121.4(6) . . ?
N1A C12A C4A 123.3(6) . . ?
N1A C12A C11A 117.1(6) . . ?
C4A C12A C11A 119.6(6) . . ?
C1B N1B C12B 123.1(6) . . ?
N1B C1B C2B 119.8(7) . . ?
C3B C2B C1B 119.2(7) . . ?
C2B C3B C4B 120.8(7) . . ?
C12B C4B C3B 118.3(7) . . ?
C12B C4B C5B 118.6(7) . . ?
C3B C4B C5B 123.1(7) . . ?
C6B C5B C4B 121.0(7) . . ?
C5B C6B C7B 120.6(7) . . ?
C8B C7B C11B 117.3(7) . . ?
C8B C7B C6B 122.9(7) . . ?
C11B C7B C6B 119.8(7) . . ?
C7B C8B C9B 120.6(7) . . ?
C8B C9B C10B 118.4(7) . . ?
N2B C10B C9B 124.0(7) . . ?
C10B N2B C11B 116.4(6) . . ?
N2B C11B C7B 123.4(6) . . ?
N2B C11B C12B 117.9(6) . . ?
C7B C11B C12B 118.6(6) . . ?
N1B C12B C4B 118.8(6) . . ?
N1B C12B C11B 119.9(6) . . ?
C4B C12B C11B 121.3(6) . . ?
O11' C1 C2 117.5(7) . . ?
O11 C1 C2 108.2(6) . . ?
O11' C1 C3 107.7(6) . . ?
O11 C1 C3 116.5(6) . . ?
C2 C1 C3 110.1(5) . . ?
C1 O11 P1 124.4(6) . . ?
O13 P1 O11 107.1(4) . . ?
O13 P1 O14 116.2(6) . . ?
O11 P1 O14 104.1(4) . . ?
O13 P1 O12 105.2(5) . . ?
O11 P1 O12 112.2(4) . . ?
O14 P1 O12 112.1(4) . . ?
C1 O11' P1' 126.5(8) . . ?
O14' P1' O11' 107.8(6) . . ?
O14' P1' OW4 18.0(5) . . ?
O11' P1' OW4 120.8(6) . . ?
OW4 O14' P1' 116(2) . . ?
O21 C2 C1 108.6(5) . . ?
O21 C2 C3 109.7(5) . 2_666 ?
C1 C2 C3 110.0(6) . 2_666 ?
C2 O21 P2 122.7(4) . . ?
O23 P2 O24 115.2(5) . . ?
O24' P2 O22' 121.9(18) . . ?
O24' P2 O23' 113.3(17) . . ?
O22' P2 O23' 104.2(14) . . ?
O23 P2 O22 113.4(5) . . ?
O24 P2 O22 106.2(6) . . ?
O24' P2 O21 101.2(15) . . ?
O23 P2 O21 109.3(3) . . ?
O24 P2 O21 107.4(5) . . ?
O22' P2 O21 109.6(7) . . ?
O23' P2 O21 105.7(8) . . ?
O22 P2 O21 104.7(3) . . ?
O31 C3 C2 107.7(5) . 2_666 ?
O31 C3 C1 109.0(5) . . ?
C2 C3 C1 109.3(5) 2_666 . ?
C3 O31 P3 122.8(4) . . ?
O32 P3 O33 114.7(3) . . ?
O32 P3 O34 114.9(3) . . ?
O33 P3 O34 107.3(3) . . ?
O32 P3 O31 110.3(3) . . ?
O33 P3 O31 104.9(3) . . ?
O34 P3 O31 103.7(3) . . ?
O14' OW4 P1' 46.0(16) . . ?

_refine_diff_density_max         0.587
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.083

