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

 
data_Hphen4_H8L_6.8H2O
 
_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



####################################################################### 
# 
# 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_Cu5_2H7L_2H2O_5phen_7_5H2O
_database_code_depnum_ccdc_archive 'CCDC 1473693'
_audit_update_record             
;
2016-04-12 deposited with the CCDC.
2016-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H85 Cu5 N10 O57.50 P12'
_chemical_formula_weight         2699.84

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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   12.964(1)
_cell_length_b                   15.316(1)
_cell_length_c                   15.8016(8)
_cell_angle_alpha                65.840(6)
_cell_angle_beta                 87.478(5)
_cell_angle_gamma                71.397(5)
_cell_volume                     2699.5(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    150
_cell_measurement_reflns_used    2758
_cell_measurement_theta_min      4.4027
_cell_measurement_theta_max      61.9169

_exptl_crystal_description       prismatic
_exptl_crystal_colour            'pale blue'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1372
_exptl_absorpt_coefficient_mu    3.691
_exptl_absorpt_correction_T_min  0.68009
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     1.54180
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Onyx'
_diffrn_detector_area_resol_mean 8.1241
_diffrn_measurement_method       'ω scan'
_diffrn_standards_number         0
_diffrn_standards_interval_count infinity
_diffrn_standards_interval_time  infinity
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11418
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0887
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         4.41
_diffrn_reflns_theta_max         58.93
_reflns_number_total             9012
_reflns_number_gt                4869
_reflns_threshold_expression     >2sigma(I)

_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-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.2000P)²+0.0000P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.28(9)
_refine_ls_number_reflns         9012
_refine_ls_number_parameters     994
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.1913
_refine_ls_R_factor_gt           0.1215
_refine_ls_wR_factor_ref         0.3673
_refine_ls_wR_factor_gt          0.2915
_refine_ls_goodness_of_fit_ref   1.207
_refine_ls_restrained_S_all      1.214
_refine_ls_shift/su_max          0.002
_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
Cu3 Cu 0.6491(5) 0.7469(4) -0.3085(3) 0.0805(18) Uani 1 1 d . . .
O1 O 0.520(3) 0.906(2) -0.3523(15) 0.108(11) Uani 1 1 d . . .
N1A N 0.607(3) 0.739(2) -0.426(2) 0.086(10) Uani 1 1 d . . .
C1A C 0.530(2) 0.710(2) -0.444(2) 0.052(7) Uiso 1 1 d . . .
H1A H 0.4839 0.6886 -0.3986 0.062 Uiso 1 1 calc R . .
C2A C 0.517(3) 0.714(3) -0.533(2) 0.069(9) Uiso 1 1 d . . .
H2A H 0.4650 0.6894 -0.5459 0.083 Uiso 1 1 calc R . .
C3A C 0.579(3) 0.752(3) -0.601(3) 0.088(12) Uiso 1 1 d . . .
H3A H 0.5710 0.7487 -0.6575 0.106 Uiso 1 1 calc R . .
C4A C 0.647(3) 0.790(3) -0.590(3) 0.077(10) Uiso 1 1 d . . .
C5A C 0.712(3) 0.824(2) -0.653(2) 0.068(9) Uiso 1 1 d . . .
H5A H 0.7025 0.8286 -0.7129 0.082 Uiso 1 1 calc R . .
C6A C 0.796(3) 0.855(3) -0.629(3) 0.083(11) Uiso 1 1 d . . .
H6A H 0.8364 0.8830 -0.6767 0.099 Uiso 1 1 calc R . .
C7A C 0.824(3) 0.844(3) -0.536(3) 0.073(10) Uiso 1 1 d . . .
C8A C 0.901(3) 0.869(3) -0.503(3) 0.076(9) Uiso 1 1 d . . .
H8A H 0.9542 0.8890 -0.5408 0.091 Uiso 1 1 calc R . .
C9A C 0.901(3) 0.866(3) -0.427(3) 0.089(11) Uiso 1 1 d . . .
H9A H 0.9475 0.8928 -0.4109 0.107 Uiso 1 1 calc R . .
C10A C 0.838(3) 0.826(3) -0.360(3) 0.079(10) Uiso 1 1 d . . .
H10A H 0.8460 0.8228 -0.3003 0.095 Uiso 1 1 calc R . .
N2A N 0.768(2) 0.793(2) -0.3791(19) 0.064(7) Uani 1 1 d . . .
C11A C 0.746(2) 0.810(2) -0.478(2) 0.054(7) Uiso 1 1 d . . .
C12A C 0.688(3) 0.772(3) -0.495(2) 0.072(9) Uiso 1 1 d . . .
Cu1 Cu 0.5430(4) 0.3215(3) 0.3469(2) 0.0601(13) Uani 1 1 d . . .
N1B N 0.4517(17) 0.2530(16) 0.4385(13) 0.038(5) Uani 1 1 d . . .
C1B C 0.452(2) 0.223(2) 0.5312(18) 0.046(7) Uiso 1 1 d . . .
H1B H 0.4983 0.2409 0.5593 0.055 Uiso 1 1 calc R . .
C2B C 0.393(2) 0.170(2) 0.588(2) 0.053(8) Uiso 1 1 d . . .
H2B H 0.4064 0.1437 0.6521 0.064 Uiso 1 1 calc R . .
C3B C 0.312(3) 0.155(3) 0.549(3) 0.074(10) Uiso 1 1 d . . .
H3B H 0.2638 0.1262 0.5867 0.088 Uiso 1 1 calc R . .
C4B C 0.301(3) 0.183(2) 0.449(2) 0.058(8) Uiso 1 1 d . . .
C5B C 0.219(3) 0.174(3) 0.392(3) 0.074(10) Uiso 1 1 d . . .
H5B H 0.1637 0.1497 0.4201 0.089 Uiso 1 1 calc R . .
C6B C 0.225(2) 0.196(2) 0.312(2) 0.055(7) Uiso 1 1 d . . .
H6B H 0.1855 0.1715 0.2854 0.066 Uiso 1 1 calc R . .
C7B C 0.284(3) 0.258(2) 0.250(2) 0.061(8) Uiso 1 1 d . . .
C8B C 0.303(3) 0.273(2) 0.161(2) 0.057(7) Uiso 1 1 d . . .
H8B H 0.2667 0.2498 0.1303 0.068 Uiso 1 1 calc R . .
C9B C 0.375(3) 0.321(3) 0.115(3) 0.070(10) Uiso 1 1 d . . .
H9B H 0.3770 0.3411 0.0515 0.084 Uiso 1 1 calc R . .
C10B C 0.445(3) 0.339(2) 0.166(2) 0.056(8) Uiso 1 1 d . . .
H10B H 0.4966 0.3682 0.1365 0.067 Uiso 1 1 calc R . .
N2B N 0.4373(18) 0.3160(16) 0.2555(15) 0.042(5) Uani 1 1 d . . .
C11B C 0.376(3) 0.267(2) 0.297(2) 0.057(8) Uiso 1 1 d . . .
C12B C 0.372(2) 0.242(2) 0.3961(19) 0.047(7) Uiso 1 1 d . . .
Cu5 Cu 0.9085(4) 0.3735(4) 0.3221(3) 0.0820(14) Uani 1 1 d . . .
N1C N 1.008(2) 0.430(2) 0.231(2) 0.093(9) Uani 1 1 d . . .
C1C C 1.006(3) 0.461(3) 0.137(3) 0.087(10) Uiso 1 1 d . . .
H1C H 0.9567 0.4432 0.1111 0.104 Uiso 1 1 calc R . .
C2C C 1.064(3) 0.514(3) 0.075(3) 0.106(12) Uiso 1 1 d . . .
H2C H 1.0526 0.5410 0.0102 0.128 Uiso 1 1 calc R . .
C3C C 1.150(3) 0.522(3) 0.130(3) 0.093(10) Uiso 1 1 d . . .
H3C H 1.2004 0.5505 0.0957 0.112 Uiso 1 1 calc R . .
C4C C 1.162(2) 0.493(2) 0.216(2) 0.055(8) Uiso 1 1 d . . .
C5C C 1.245(3) 0.508(2) 0.267(2) 0.070(9) Uiso 1 1 d . . .
H5C H 1.3018 0.5312 0.2382 0.084 Uiso 1 1 calc R . .
C6C C 1.230(3) 0.487(3) 0.354(2) 0.069(9) Uiso 1 1 d . . .
H6C H 1.2718 0.5066 0.3847 0.082 Uiso 1 1 calc R . .
C7C C 1.157(3) 0.436(2) 0.409(2) 0.066(9) Uiso 1 1 d . . .
C8C C 1.155(4) 0.400(3) 0.510(3) 0.098(13) Uiso 1 1 d . . .
H8C H 1.1920 0.4199 0.5437 0.118 Uiso 1 1 calc R . .
C9C C 1.097(4) 0.336(3) 0.553(3) 0.095(13) Uiso 1 1 d . . .
H9C H 1.1056 0.2998 0.6169 0.114 Uiso 1 1 calc R . .
C10C C 1.030(3) 0.329(3) 0.499(3) 0.079(10) Uiso 1 1 d . . .
H10C H 0.9886 0.2881 0.5317 0.094 Uiso 1 1 calc R . .
N2C N 1.009(2) 0.370(2) 0.4065(16) 0.075(9) Uani 1 1 d . . .
C11C C 1.081(3) 0.425(3) 0.361(3) 0.079(10) Uiso 1 1 d . . .
C12C C 1.082(2) 0.454(2) 0.257(2) 0.055(7) Uiso 1 1 d . . .
Cu2 Cu 0.7122(3) 0.5222(3) 0.4189(2) 0.0535(12) Uani 1 1 d . . .
N1D N 0.806(2) 0.594(2) 0.3265(16) 0.066(8) Uani 1 1 d . . .
C1D C 0.794(3) 0.621(3) 0.235(2) 0.066(9) Uiso 1 1 d . . .
H1D H 0.7418 0.6086 0.2070 0.079 Uiso 1 1 calc R . .
C2D C 0.865(3) 0.668(3) 0.184(3) 0.073(10) Uiso 1 1 d . . .
H2D H 0.8603 0.6861 0.1203 0.088 Uiso 1 1 calc R . .
C3D C 0.944(3) 0.691(3) 0.219(3) 0.077(10) Uiso 1 1 d . . .
H3D H 0.9878 0.7261 0.1816 0.093 Uiso 1 1 calc R . .
C4D C 0.953(3) 0.656(3) 0.321(2) 0.066(9) Uiso 1 1 d . . .
C5D C 1.024(3) 0.678(3) 0.360(2) 0.065(9) Uiso 1 1 d . . .
H5D H 1.0664 0.7149 0.3226 0.078 Uiso 1 1 calc R . .
C6D C 1.040(4) 0.642(3) 0.467(3) 0.088(12) Uiso 1 1 d . . .
H6D H 1.0945 0.6465 0.4998 0.106 Uiso 1 1 calc R . .
C7D C 0.954(3) 0.602(3) 0.506(2) 0.072(9) Uiso 1 1 d . . .
C8D C 0.962(4) 0.557(3) 0.619(3) 0.102(13) Uiso 1 1 d . . .
H8D H 1.0161 0.5575 0.6557 0.123 Uiso 1 1 calc R . .
C9D C 0.881(3) 0.518(3) 0.654(3) 0.073(10) Uiso 1 1 d . . .
H9D H 0.8704 0.5028 0.7163 0.088 Uiso 1 1 calc R . .
C10D C 0.813(3) 0.500(2) 0.600(2) 0.057(8) Uiso 1 1 d . . .
H10D H 0.7687 0.4619 0.6317 0.068 Uiso 1 1 calc R . .
N2D N 0.806(2) 0.533(2) 0.5090(16) 0.065(8) Uani 1 1 d . . .
C11D C 0.889(2) 0.576(2) 0.459(2) 0.054(8) Uiso 1 1 d . . .
C12D C 0.880(3) 0.614(2) 0.365(2) 0.054(8) Uiso 1 1 d . . .
Cu4 Cu 0.6055(5) 0.0972(4) 1.0745(3) 0.0754(17) Uani 1 1 d . . .
O2 O 0.730(3) -0.0614(19) 1.1213(14) 0.096(9) Uani 1 1 d . . .
N1E N 0.492(3) 0.049(2) 1.1487(15) 0.074(9) Uani 1 1 d . . .
C1E C 0.401(3) 0.033(3) 1.118(3) 0.078(10) Uiso 1 1 d . . .
H1E H 0.3903 0.0498 1.0546 0.093 Uiso 1 1 calc R . .
C2E C 0.332(3) -0.004(3) 1.172(2) 0.078(10) Uiso 1 1 d . . .
H2E H 0.2776 -0.0190 1.1500 0.094 Uiso 1 1 calc R . .
C3E C 0.346(3) -0.023(3) 1.284(3) 0.080(10) Uiso 1 1 d . . .
H3E H 0.3018 -0.0488 1.3288 0.096 Uiso 1 1 calc R . .
C4E C 0.421(3) 0.003(3) 1.301(3) 0.074(10) Uiso 1 1 d . . .
C5E C 0.450(3) -0.013(3) 1.397(2) 0.068(9) Uiso 1 1 d . . .
H5E H 0.4174 -0.0502 1.4455 0.081 Uiso 1 1 calc R . .
C6E C 0.515(3) 0.021(2) 1.415(2) 0.067(8) Uiso 1 1 d . . .
H6E H 0.5169 0.0224 1.4735 0.080 Uiso 1 1 calc R . .
C7E C 0.594(3) 0.063(2) 1.348(2) 0.057(8) Uiso 1 1 d . . .
C8E C 0.680(2) 0.093(2) 1.368(2) 0.056(8) Uiso 1 1 d . . .
H8E H 0.6933 0.0869 1.4285 0.068 Uiso 1 1 calc R . .
C9E C 0.749(3) 0.135(3) 1.296(3) 0.089(12) Uiso 1 1 d . . .
H9E H 0.8044 0.1586 1.3029 0.107 Uiso 1 1 calc R . .
C10E C 0.716(3) 0.131(3) 1.217(3) 0.084(11) Uiso 1 1 d . . .
H10E H 0.7604 0.1503 1.1694 0.101 Uiso 1 1 calc R . .
N2E N 0.640(2) 0.1078(19) 1.1909(18) 0.064(7) Uani 1 1 d . . .
C11E C 0.590(2) 0.069(2) 1.261(2) 0.051(7) Uiso 1 1 d . . .
C12E C 0.490(3) 0.044(3) 1.231(2) 0.069(9) Uiso 1 1 d . . .
C1 C 0.621(2) 0.656(2) -0.0133(18) 0.050(7) Uiso 1 1 d . . .
H1 H 0.6623 0.6923 0.0005 0.061 Uiso 1 1 calc R . .
C2 C 0.511(3) 0.737(2) -0.078(2) 0.058(8) Uiso 1 1 d . . .
H2 H 0.5321 0.7823 -0.1357 0.069 Uiso 1 1 calc R . .
C3 C 0.438(3) 0.801(3) -0.032(2) 0.070(9) Uiso 1 1 d . . .
H3 H 0.4767 0.8390 -0.0173 0.084 Uiso 1 1 calc R . .
C4 C 0.402(3) 0.729(2) 0.060(2) 0.060(8) Uiso 1 1 d . . .
H4 H 0.3594 0.6938 0.0459 0.072 Uiso 1 1 calc R . .
C5 C 0.497(3) 0.660(2) 0.117(2) 0.061(8) Uiso 1 1 d . . .
H5 H 0.5338 0.6969 0.1364 0.073 Uiso 1 1 calc R . .
C6 C 0.582(3) 0.591(2) 0.080(2) 0.061(8) Uiso 1 1 d . . .
H6 H 0.5473 0.5482 0.0679 0.074 Uiso 1 1 calc R . .
P1 P 0.7671(10) 0.6447(8) -0.1146(6) 0.085(3) Uani 1 1 d . . .
O11 O 0.6788(19) 0.6029(15) -0.0486(12) 0.060(6) Uani 1 1 d . . .
O12 O 0.841(2) 0.6602(19) -0.0506(11) 0.090(9) Uani 1 1 d . . .
O13 O 0.836(3) 0.560(2) -0.1418(15) 0.099(9) Uani 1 1 d . . .
O14 O 0.710(2) 0.7418(18) -0.1941(14) 0.075(7) Uani 1 1 d . . .
P2 P 0.4521(19) 0.6744(18) -0.1990(11) 0.178(10) Uani 1 1 d D . .
O21 O 0.456(3) 0.679(2) -0.1021(13) 0.101(10) Uani 1 1 d . . .
O22 O 0.402(3) 0.606(3) -0.195(3) 0.154(13) Uiso 1 1 d . . .
O23 O 0.354(6) 0.789(5) -0.260(6) 0.33(4) Uiso 1 1 d D . .
O24 O 0.529(2) 0.6901(18) -0.2452(16) 0.081(6) Uiso 1 1 d . . .
P3 P 0.3030(16) 0.9937(13) -0.1382(9) 0.169(9) Uani 1 1 d . . .
O31 O 0.329(2) 0.8752(16) -0.0948(11) 0.072(7) Uani 1 1 d . . .
O32 O 0.406(3) 1.010(2) -0.146(2) 0.132(13) Uani 1 1 d . . .
O33 O 0.227(4) 1.026(2) -0.063(3) 0.20(2) Uani 1 1 d . . .
O34 O 0.219(4) 1.044(3) -0.207(3) 0.27(4) Uani 1 1 d . . .
P4 P 0.2138(11) 0.8093(9) 0.1264(7) 0.088(3) Uani 1 1 d . . .
O41 O 0.334(2) 0.7981(17) 0.0994(13) 0.072(7) Uani 1 1 d . . .
O42 O 0.155(3) 0.923(2) 0.086(2) 0.123(11) Uani 1 1 d . . .
O43 O 0.166(2) 0.753(2) 0.0932(18) 0.100(9) Uani 1 1 d . . .
O44 O 0.223(3) 0.764(3) 0.2363(17) 0.120(11) Uani 1 1 d . . .
P5 P 0.4871(8) 0.5709(7) 0.3048(5) 0.061(2) Uani 1 1 d . . .
O51 O 0.4574(19) 0.5898(14) 0.2038(11) 0.054(5) Uani 1 1 d . . .
O52 O 0.599(2) 0.5690(18) 0.3150(12) 0.071(7) Uani 1 1 d . . .
O53 O 0.405(2) 0.6591(17) 0.3260(13) 0.078(7) Uani 1 1 d . . .
O54 O 0.4704(15) 0.4739(13) 0.3607(11) 0.042(4) Uani 1 1 d . . .
P6 P 0.7073(8) 0.4103(7) 0.1861(5) 0.062(3) Uani 1 1 d . . .
O61 O 0.6740(18) 0.5300(17) 0.1377(13) 0.059(6) Uani 1 1 d . . .
O62 O 0.718(2) 0.3736(17) 0.1051(12) 0.077(7) Uani 1 1 d . . .
O63 O 0.823(2) 0.3743(16) 0.2303(14) 0.076(7) Uani 1 1 d . . .
O64 O 0.6260(18) 0.3746(17) 0.2457(15) 0.067(6) Uani 1 1 d U . .
C7 C 0.758(2) 0.192(2) 0.638(2) 0.058(8) Uiso 1 1 d . . .
H7 H 0.7159 0.1616 0.6146 0.069 Uiso 1 1 calc R . .
C8 C 0.688(3) 0.247(2) 0.694(2) 0.060(8) Uiso 1 1 d . . .
H8 H 0.7235 0.2875 0.7091 0.072 Uiso 1 1 calc R . .
C9 C 0.660(2) 0.170(2) 0.781(2) 0.056(7) Uiso 1 1 d . . .
H9 H 0.6257 0.1294 0.7646 0.068 Uiso 1 1 calc R . .
C10 C 0.751(3) 0.107(3) 0.844(2) 0.069(9) Uiso 1 1 d . . .
H10 H 0.7291 0.0634 0.9019 0.083 Uiso 1 1 calc R . .
C11 C 0.823(3) 0.046(3) 0.804(2) 0.063(9) Uiso 1 1 d . . .
H11 H 0.7849 0.0045 0.7938 0.076 Uiso 1 1 calc R . .
C12 C 0.859(3) 0.105(2) 0.712(2) 0.057(8) Uiso 1 1 d . . .
H12 H 0.9040 0.1393 0.7247 0.068 Uiso 1 1 calc R . .
P7 P 0.7670(8) 0.2725(6) 0.4607(4) 0.057(2) Uani 1 1 d . . .
O71 O 0.795(2) 0.2540(18) 0.5689(11) 0.068(7) Uani 1 1 d . . .
O72 O 0.859(2) 0.1867(17) 0.4458(13) 0.079(7) Uani 1 1 d . . .
O73 O 0.6561(19) 0.2705(17) 0.4469(13) 0.064(6) Uani 1 1 d . . .
O74 O 0.799(2) 0.3734(18) 0.4020(14) 0.090(9) Uani 1 1 d . . .
P8 P 0.5486(8) 0.4331(7) 0.5808(5) 0.061(2) Uani 1 1 d . . .
O81 O 0.5838(17) 0.3115(14) 0.6308(12) 0.055(5) Uani 1 1 d . . .
O82 O 0.545(2) 0.4670(19) 0.6584(14) 0.090(9) Uani 1 1 d . . .
O83 O 0.443(2) 0.458(3) 0.5322(14) 0.105(10) Uani 1 1 d . . .
O84 O 0.633(2) 0.4623(15) 0.5199(11) 0.062(6) Uani 1 1 d . . .
P9 P 0.4810(10) 0.2029(8) 0.8817(6) 0.078(3) Uani 1 1 d . . .
O91 O 0.571(3) 0.2439(19) 0.8195(15) 0.092(9) Uani 1 1 d . . .
O93 O 0.425(3) 0.2861(18) 0.9028(18) 0.104(10) Uani 1 1 d . . .
O92 O 0.415(2) 0.180(2) 0.8175(18) 0.091(8) Uani 1 1 d U . .
O94 O 0.541(3) 0.1011(17) 0.9624(12) 0.098(10) Uani 1 1 d . . .
P10 P 0.8021(17) 0.1687(16) 0.9644(9) 0.165(9) Uani 1 1 d D . .
O101 O 0.8044(19) 0.1634(19) 0.8654(17) 0.080(7) Uiso 1 1 d . . .
O102 O 0.895(3) 0.188(2) 0.982(2) 0.126(10) Uiso 1 1 d D . .
O103 O 0.730(4) 0.321(4) 0.907(4) 0.14(2) Uiso 0.50 1 d PD . .
O104 O 0.6899(17) 0.1802(16) 1.0028(14) 0.073(6) Uiso 1 1 d . . .
O105 O 0.897(3) 0.025(3) 1.038(3) 0.069(10) Uiso 0.50 1 d PD . .
P11 P 0.9404(14) -0.1368(11) 0.9162(17) 0.210(13) Uani 1 1 d D . .
O111 O 0.919(2) -0.019(2) 0.859(2) 0.106(9) Uiso 1 1 d . . .
O112 O 0.835(4) -0.168(4) 0.917(3) 0.182(17) Uiso 1 1 d D . .
O113 O 1.044(4) -0.207(4) 0.970(4) 0.193(18) Uiso 1 1 d D . .
O114 O 0.985(12) -0.158(16) 0.818(10) 0.37(10) Uiso 0.50 1 d PD . .
O115 O 0.887(7) -0.101(8) 1.013(6) 0.23(4) Uiso 0.50 1 d PD . .
P12 P 1.0429(10) 0.0322(10) 0.6379(7) 0.092(4) Uani 1 1 d . . .
O121 O 0.922(2) 0.0467(18) 0.6668(14) 0.073(7) Uani 1 1 d . . .
O122 O 1.106(2) -0.0724(19) 0.681(2) 0.101(9) Uani 1 1 d . . .
O123 O 1.089(3) 0.100(2) 0.669(2) 0.116(10) Uani 1 1 d . . .
O124 O 1.037(3) 0.069(2) 0.5368(17) 0.115(11) Uani 1 1 d . . .
OW1 O 0.542(7) 0.395(6) -0.057(6) 0.16(3) Uiso 0.50 1 d P . .
OW2 O 1.191(4) -0.205(3) 0.839(3) 0.087(12) Uiso 0.50 1 d P . .
OW3 O 0.182(5) 0.325(4) 0.922(4) 0.114(17) Uiso 0.50 1 d P . .
OW4 O 0.636(3) -0.115(2) 0.9940(16) 0.123(13) Uani 1 1 d . . .
OW5 O 1.029(6) 0.554(5) -0.186(5) 0.13(2) Uiso 0.50 1 d P . .
OW6 O 0.860(5) 0.385(5) -0.007(5) 0.24(3) Uiso 1 1 d . . .
OW7 O 1.147(7) -0.041(7) 0.438(6) 0.18(3) Uiso 0.50 1 d P . .
OW8 O 0.590(5) 0.375(4) -0.004(4) 0.106(16) Uiso 0.50 1 d P . .
OW9 O 1.187(9) 0.848(9) -0.491(8) 0.23(4) Uiso 0.50 1 d P . .
OW10 O 0.395(3) 0.470(2) 0.764(2) 0.141(13) Uani 1 1 d . . .
OW11 O 0.604(3) 0.9671(18) -0.2425(16) 0.091(8) Uani 1 1 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
Cu3 O14 1.97(2) . ?
Cu3 N2A 2.00(3) . ?
Cu3 N1A 2.03(3) . ?
Cu3 O24 2.05(3) . ?
Cu3 O1 2.31(3) . ?
N1A C1A 1.29(4) . ?
N1A C12A 1.53(5) . ?
C1A C2A 1.41(4) . ?
C2A C3A 1.36(5) . ?
C3A C4A 1.25(5) . ?
C4A C5A 1.32(5) . ?
C4A C12A 1.50(5) . ?
C5A C6A 1.44(5) . ?
C6A C7A 1.46(5) . ?
C7A C8A 1.38(5) . ?
C7A C11A 1.41(4) . ?
C8A C9A 1.19(4) . ?
C9A C10A 1.37(5) . ?
C10A N2A 1.27(4) . ?
N2A C11A 1.49(4) . ?
C11A C12A 1.19(4) . ?
Cu1 O73 1.93(2) . ?
Cu1 N1B 1.999(19) . ?
Cu1 O64 1.93(2) . ?
Cu1 N2B 2.08(2) . ?
Cu1 O54 2.319(18) . ?
N1B C1B 1.34(3) . ?
N1B C12B 1.35(3) . ?
C1B C2B 1.34(4) . ?
C2B C3B 1.35(4) . ?
C3B C4B 1.45(5) . ?
C4B C12B 1.48(4) . ?
C4B C5B 1.50(5) . ?
C5B C6B 1.16(4) . ?
C6B C7B 1.44(4) . ?
C7B C8B 1.35(4) . ?
C7B C11B 1.50(4) . ?
C8B C9B 1.36(5) . ?
C9B C10B 1.39(4) . ?
C10B N2B 1.31(4) . ?
N2B C11B 1.24(4) . ?
C11B C12B 1.46(4) . ?
Cu5 O63 1.85(2) . ?
Cu5 O74 1.85(3) . ?
Cu5 N2C 1.87(3) . ?
Cu5 N1C 2.01(3) . ?
N1C C12C 1.26(4) . ?
N1C C1C 1.36(4) . ?
C1C C2C 1.37(5) . ?
C2C C3C 1.50(5) . ?
C3C C4C 1.25(4) . ?
C4C C12C 1.36(4) . ?
C4C C5C 1.51(4) . ?
C5C C6C 1.30(4) . ?
C6C C7C 1.45(5) . ?
C7C C11C 1.35(3) . ?
C7C C8C 1.46(5) . ?
C8C C9C 1.36(6) . ?
C9C C10C 1.30(5) . ?
C10C N2C 1.34(4) . ?
N2C C11C 1.44(4) . ?
C11C C12C 1.53(5) . ?
Cu2 O84 1.924(16) . ?
Cu2 N2D 2.00(3) . ?
Cu2 O52 1.98(2) . ?
Cu2 N1D 2.05(3) . ?
Cu2 O74 2.32(3) . ?
N1D C1D 1.34(4) . ?
N1D C12D 1.33(4) . ?
C1D C2D 1.38(5) . ?
C2D C3D 1.38(5) . ?
C3D C4D 1.47(5) . ?
C4D C5D 1.33(4) . ?
C4D C12D 1.32(4) . ?
C5D C6D 1.55(5) . ?
C6D C7D 1.44(5) . ?
C7D C11D 1.38(4) . ?
C7D C8D 1.62(5) . ?
C8D C9D 1.35(6) . ?
C9D C10D 1.42(4) . ?
C10D N2D 1.31(4) . ?
N2D C11D 1.48(4) . ?
C11D C12D 1.36(4) . ?
Cu4 O104 1.92(2) . ?
Cu4 N1E 1.98(3) . ?
Cu4 O94 1.96(2) . ?
Cu4 N2E 1.99(3) . ?
Cu4 O2 2.28(3) . ?
N1E C12E 1.27(4) . ?
N1E C1E 1.42(4) . ?
C1E C2E 1.32(5) . ?
C2E C3E 1.68(5) . ?
C3E C4E 1.23(5) . ?
C4E C12E 1.45(5) . ?
C4E C5E 1.48(5) . ?
C5E C6E 1.22(4) . ?
C6E C7E 1.52(4) . ?
C7E C11E 1.34(4) . ?
C7E C8E 1.44(4) . ?
C8E C9E 1.48(5) . ?
C9E C10E 1.37(5) . ?
C10E N2E 1.29(4) . ?
N2E C11E 1.29(4) . ?
C11E C12E 1.60(4) . ?
C1 O11 1.22(3) . ?
C1 C2 1.60(4) . ?
C1 C6 1.57(4) . ?
C2 O21 1.45(3) . ?
C2 C3 1.53(4) . ?
C3 O31 1.56(4) . ?
C3 C4 1.58(4) . ?
C4 C5 1.39(4) . ?
C4 O41 1.47(4) . ?
C5 O51 1.55(3) . ?
C5 C6 1.54(4) . ?
C6 O61 1.35(4) . ?
P1 O14 1.48(3) . ?
P1 O13 1.54(3) . ?
P1 O12 1.56(2) . ?
P1 O11 1.62(2) . ?
P2 O24 1.23(3) . ?
P2 O21 1.57(2) . ?
P2 O22 1.37(4) . ?
P2 O23 1.72(5) . ?
P3 O34 1.36(3) . ?
P3 O32 1.43(3) . ?
P3 O31 1.58(3) . ?
P3 O33 1.64(4) . ?
P4 O43 1.46(3) . ?
P4 O42 1.52(3) . ?
P4 O41 1.58(3) . ?
P4 O44 1.58(3) . ?
P5 O52 1.46(2) . ?
P5 O54 1.465(18) . ?
P5 O53 1.58(3) . ?
P5 O51 1.543(18) . ?
P6 O64 1.47(2) . ?
P6 O63 1.52(2) . ?
P6 O61 1.59(2) . ?
P6 O62 1.58(2) . ?
C7 O71 1.32(4) . ?
C7 C8 1.55(4) . ?
C7 C12 1.61(4) . ?
C8 O81 1.50(4) . ?
C8 C9 1.52(4) . ?
C9 C10 1.38(4) . ?
C9 O91 1.63(4) . ?
C10 C11 1.43(4) . ?
C10 O101 1.40(4) . ?
C11 O111 1.37(4) . ?
C11 C12 1.51(4) . ?
C12 O121 1.41(4) . ?
P7 O73 1.47(2) . ?
P7 O72 1.56(3) . ?
P7 O74 1.62(2) . ?
P7 O71 1.652(17) . ?
P8 O83 1.46(3) . ?
P8 O82 1.51(2) . ?
P8 O84 1.48(2) . ?
P8 O81 1.607(19) . ?
P9 O93 1.42(3) . ?
P9 O94 1.53(3) . ?
P9 O92 1.56(3) . ?
P9 O91 1.61(3) . ?
P10 O102 1.40(3) . ?
P10 O104 1.54(3) . ?
P10 O101 1.60(3) . ?
P10 O105 2.00(3) . ?
P11 O113 1.45(5) . ?
P11 O112 1.59(5) . ?
P11 O111 1.59(3) . ?
P11 O114 1.75(5) . ?
P11 O115 1.86(5) . ?
O112 O114 2.46(5) . ?
O113 O115 2.42(5) . ?
P12 O122 1.42(3) . ?
P12 O124 1.46(3) . ?
P12 O123 1.58(3) . ?
P12 O121 1.59(3) . ?
OW1 OW8 0.95(8) . ?
OW7 OW9 1.53(12) 1_546 ?
OW9 OW7 1.53(12) 1_564 ?

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
O14 Cu3 N2A 91.0(10) . . ?
O14 Cu3 N1A 172.0(14) . . ?
N2A Cu3 N1A 84.6(12) . . ?
O14 Cu3 O24 94.4(9) . . ?
N2A Cu3 O24 173.4(10) . . ?
N1A Cu3 O24 89.6(11) . . ?
O14 Cu3 O1 95.5(9) . . ?
N2A Cu3 O1 96.6(11) . . ?
N1A Cu3 O1 91.7(12) . . ?
O24 Cu3 O1 86.8(10) . . ?
C1A N1A C12A 124(3) . . ?
C1A N1A Cu3 129(3) . . ?
C12A N1A Cu3 106(2) . . ?
N1A C1A C2A 118(3) . . ?
C3A C2A C1A 121(3) . . ?
C4A C3A C2A 123(4) . . ?
C3A C4A C5A 125(4) . . ?
C3A C4A C12A 121(4) . . ?
C5A C4A C12A 111(3) . . ?
C4A C5A C6A 120(3) . . ?
C5A C6A C7A 125(4) . . ?
C8A C7A C11A 120(3) . . ?
C8A C7A C6A 131(4) . . ?
C11A C7A C6A 108(3) . . ?
C9A C8A C7A 120(4) . . ?
C8A C9A C10A 126(4) . . ?
N2A C10A C9A 120(4) . . ?
C10A N2A C11A 119(3) . . ?
C10A N2A Cu3 132(3) . . ?
C11A N2A Cu3 107.1(19) . . ?
C12A C11A C7A 124(3) . . ?
C12A C11A N2A 120(3) . . ?
C7A C11A N2A 113(3) . . ?
C11A C12A N1A 119(3) . . ?
C11A C12A C4A 127(4) . . ?
N1A C12A C4A 109(3) . . ?
O73 Cu1 N1B 89.4(8) . . ?
O73 Cu1 O64 97.2(9) . . ?
N1B Cu1 O64 169.4(9) . . ?
O73 Cu1 N2B 157.6(9) . . ?
N1B Cu1 N2B 80.7(8) . . ?
O64 Cu1 N2B 90.2(9) . . ?
O73 Cu1 O54 91.9(8) . . ?
N1B Cu1 O54 94.5(7) . . ?
O64 Cu1 O54 93.6(8) . . ?
N2B Cu1 O54 108.8(8) . . ?
C1B N1B C12B 116(2) . . ?
C1B N1B Cu1 132.0(19) . . ?
C12B N1B Cu1 111.7(16) . . ?
C2B C1B N1B 127(3) . . ?
C3B C2B C1B 119(3) . . ?
C2B C3B C4B 120(3) . . ?
C12B C4B C5B 116(3) . . ?
C12B C4B C3B 114(3) . . ?
C5B C4B C3B 130(3) . . ?
C6B C5B C4B 121(4) . . ?
C5B C6B C7B 129(3) . . ?
C6B C7B C8B 129(3) . . ?
C6B C7B C11B 115(3) . . ?
C8B C7B C11B 110(3) . . ?
C9B C8B C7B 123(3) . . ?
C8B C9B C10B 119(3) . . ?
N2B C10B C9B 121(3) . . ?
C10B N2B C11B 119(3) . . ?
C10B N2B Cu1 127(2) . . ?
C11B N2B Cu1 113(2) . . ?
N2B C11B C12B 117(3) . . ?
N2B C11B C7B 125(3) . . ?
C12B C11B C7B 116(3) . . ?
N1B C12B C4B 122(2) . . ?
N1B C12B C11B 117(2) . . ?
C4B C12B C11B 120(3) . . ?
O63 Cu5 O74 94.0(10) . . ?
O63 Cu5 N2C 173.2(13) . . ?
O74 Cu5 N2C 92.7(12) . . ?
O63 Cu5 N1C 92.4(10) . . ?
O74 Cu5 N1C 157.3(12) . . ?
N2C Cu5 N1C 81.8(11) . . ?
C12C N1C C1C 108(3) . . ?
C12C N1C Cu5 120(2) . . ?
C1C N1C Cu5 131(2) . . ?
C2C C1C N1C 130(4) . . ?
C1C C2C C3C 108(4) . . ?
C4C C3C C2C 127(4) . . ?
C3C C4C C12C 111(3) . . ?
C3C C4C C5C 124(3) . . ?
C12C C4C C5C 125(3) . . ?
C6C C5C C4C 113(3) . . ?
C5C C6C C7C 128(3) . . ?
C11C C7C C6C 117(3) . . ?
C11C C7C C8C 117(3) . . ?
C6C C7C C8C 126(3) . . ?
C9C C8C C7C 118(4) . . ?
C10C C9C C8C 117(4) . . ?
C9C C10C N2C 132(4) . . ?
C10C N2C C11C 111(3) . . ?
C10C N2C Cu5 136(2) . . ?
C11C N2C Cu5 113(2) . . ?
C7C C11C N2C 123(3) . . ?
C7C C11C C12C 121(3) . . ?
N2C C11C C12C 115(3) . . ?
N1C C12C C4C 136(3) . . ?
N1C C12C C11C 109(3) . . ?
C4C C12C C11C 115(3) . . ?
O84 Cu2 N2D 89.1(10) . . ?
O84 Cu2 O52 97.9(9) . . ?
N2D Cu2 O52 157.8(10) . . ?
O84 Cu2 N1D 170.0(10) . . ?
N2D Cu2 N1D 81.4(11) . . ?
O52 Cu2 N1D 89.9(9) . . ?
O84 Cu2 O74 94.8(9) . . ?
N2D Cu2 O74 108.7(11) . . ?
O52 Cu2 O74 91.8(10) . . ?
N1D Cu2 O74 91.0(11) . . ?
C1D N1D C12D 122(3) . . ?
C1D N1D Cu2 124(2) . . ?
C12D N1D Cu2 115(2) . . ?
N1D C1D C2D 115(3) . . ?
C1D C2D C3D 126(4) . . ?
C4D C3D C2D 115(4) . . ?
C5D C4D C12D 125(3) . . ?
C5D C4D C3D 118(3) . . ?
C12D C4D C3D 116(3) . . ?
C4D C5D C6D 122(3) . . ?
C7D C6D C5D 108(3) . . ?
C11D C7D C6D 124(3) . . ?
C11D C7D C8D 120(3) . . ?
C6D C7D C8D 113(3) . . ?
C9D C8D C7D 112(4) . . ?
C10D C9D C8D 123(4) . . ?
C9D C10D N2D 125(3) . . ?
C10D N2D C11D 118(3) . . ?
C10D N2D Cu2 132(2) . . ?
C11D N2D Cu2 109.3(18) . . ?
C12D C11D C7D 121(3) . . ?
C12D C11D N2D 118(3) . . ?
C7D C11D N2D 119(3) . . ?
N1D C12D C4D 126(3) . . ?
N1D C12D C11D 115(3) . . ?
C4D C12D C11D 118(3) . . ?
O104 Cu4 N1E 163.5(11) . . ?
O104 Cu4 O94 92.1(9) . . ?
N1E Cu4 O94 91.4(11) . . ?
O104 Cu4 N2E 93.1(10) . . ?
N1E Cu4 N2E 80.8(12) . . ?
O94 Cu4 N2E 168.4(13) . . ?
O104 Cu4 O2 101.8(10) . . ?
N1E Cu4 O2 93.9(11) . . ?
O94 Cu4 O2 96.4(10) . . ?
N2E Cu4 O2 92.7(9) . . ?
C12E N1E C1E 114(3) . . ?
C12E N1E Cu4 117(3) . . ?
C1E N1E Cu4 128(2) . . ?
C2E C1E N1E 125(3) . . ?
C1E C2E C3E 117(3) . . ?
C4E C3E C2E 113(4) . . ?
C3E C4E C12E 124(4) . . ?
C3E C4E C5E 121(4) . . ?
C12E C4E C5E 116(3) . . ?
C6E C5E C4E 123(4) . . ?
C5E C6E C7E 124(3) . . ?
C11E C7E C8E 113(3) . . ?
C11E C7E C6E 120(3) . . ?
C8E C7E C6E 127(3) . . ?
C7E C8E C9E 122(3) . . ?
C10E C9E C8E 107(4) . . ?
N2E C10E C9E 136(4) . . ?
C10E N2E C11E 110(3) . . ?
C10E N2E Cu4 133(3) . . ?
C11E N2E Cu4 117(2) . . ?
C7E C11E N2E 132(3) . . ?
C7E C11E C12E 116(3) . . ?
N2E C11E C12E 111(2) . . ?
N1E C12E C4E 127(3) . . ?
N1E C12E C11E 113(3) . . ?
C4E C12E C11E 120(3) . . ?
O11 C1 C2 114(2) . . ?
O11 C1 C6 112(2) . . ?
C2 C1 C6 106(2) . . ?
O21 C2 C1 106(2) . . ?
O21 C2 C3 112(3) . . ?
C1 C2 C3 113(2) . . ?
O31 C3 C4 106(2) . . ?
O31 C3 C2 112(3) . . ?
C4 C3 C2 109(3) . . ?
C5 C4 O41 114(3) . . ?
C5 C4 C3 107(3) . . ?
O41 C4 C3 105(2) . . ?
C4 C5 O51 105(2) . . ?
C4 C5 C6 119(3) . . ?
O51 C5 C6 106(2) . . ?
O61 C6 C1 105(2) . . ?
O61 C6 C5 115(3) . . ?
C1 C6 C5 110(2) . . ?
O14 P1 O13 114.8(13) . . ?
O14 P1 O12 110.8(13) . . ?
O13 P1 O12 109.1(18) . . ?
O14 P1 O11 110.0(15) . . ?
O13 P1 O11 106.7(13) . . ?
O12 P1 O11 104.9(11) . . ?
C1 O11 P1 118.0(19) . . ?
P1 O14 Cu3 121.9(14) . . ?
O24 P2 O21 115.1(17) . . ?
O24 P2 O22 125(2) . . ?
O21 P2 O22 111(2) . . ?
O24 P2 O23 98(4) . . ?
O21 P2 O23 99(3) . . ?
O22 P2 O23 103(4) . . ?
C2 O21 P2 125.5(19) . . ?
P2 O24 Cu3 164.0(19) . . ?
O34 P3 O32 124(2) . . ?
O34 P3 O31 113(2) . . ?
O32 P3 O31 106(2) . . ?
O34 P3 O33 92(4) . . ?
O32 P3 O33 116(3) . . ?
O31 P3 O33 102.4(16) . . ?
C3 O31 P3 121.5(19) . . ?
O43 P4 O42 115.0(16) . . ?
O43 P4 O41 111.1(17) . . ?
O42 P4 O41 104.5(17) . . ?
O43 P4 O44 110.4(18) . . ?
O42 P4 O44 110(2) . . ?
O41 P4 O44 105.6(16) . . ?
C4 O41 P4 127.6(19) . . ?
O52 P5 O54 114.0(13) . . ?
O52 P5 O53 110.4(14) . . ?
O54 P5 O53 110.9(11) . . ?
O52 P5 O51 109.6(12) . . ?
O54 P5 O51 103.3(9) . . ?
O53 P5 O51 108.4(12) . . ?
C5 O51 P5 124.1(16) . . ?
P5 O52 Cu2 137.0(11) . . ?
P5 O54 Cu1 128.5(10) . . ?
O64 P6 O63 118.0(12) . . ?
O64 P6 O61 113.1(13) . . ?
O63 P6 O61 104.5(11) . . ?
O64 P6 O62 108.7(13) . . ?
O63 P6 O62 105.1(14) . . ?
O61 P6 O62 106.6(11) . . ?
C6 O61 P6 123.3(19) . . ?
P6 O63 Cu5 144.1(17) . . ?
P6 O64 Cu1 166.7(15) . . ?
O71 C7 C8 111(3) . . ?
O71 C7 C12 110(2) . . ?
C8 C7 C12 104(2) . . ?
O81 C8 C7 103(2) . . ?
O81 C8 C9 107(2) . . ?
C7 C8 C9 109(3) . . ?
C10 C9 C8 111(3) . . ?
C10 C9 O91 112(3) . . ?
C8 C9 O91 101(2) . . ?
C11 C10 C9 108(3) . . ?
C11 C10 O101 110(3) . . ?
C9 C10 O101 111(3) . . ?
C10 C11 O111 114(3) . . ?
C10 C11 C12 114(3) . . ?
O111 C11 C12 105(3) . . ?
O121 C12 C11 115(3) . . ?
O121 C12 C7 107(2) . . ?
C11 C12 C7 113(2) . . ?
O73 P7 O72 113.4(14) . . ?
O73 P7 O74 121.1(14) . . ?
O72 P7 O74 103.7(15) . . ?
O73 P7 O71 111.1(12) . . ?
O72 P7 O71 104.8(12) . . ?
O74 P7 O71 101.1(11) . . ?
C7 O71 P7 119.6(18) . . ?
P7 O73 Cu1 139.1(13) . . ?
P7 O74 Cu5 121.8(16) . . ?
P7 O74 Cu2 120.4(15) . . ?
Cu5 O74 Cu2 117.8(11) . . ?
O83 P8 O82 115.5(17) . . ?
O83 P8 O84 115.4(13) . . ?
O82 P8 O84 109.5(12) . . ?
O83 P8 O81 100.6(16) . . ?
O82 P8 O81 105.8(12) . . ?
O84 P8 O81 109.2(12) . . ?
C8 O81 P8 122.1(18) . . ?
P8 O84 Cu2 165.9(16) . . ?
O93 P9 O94 118.3(15) . . ?
O93 P9 O92 116.5(19) . . ?
O94 P9 O92 106.9(14) . . ?
O93 P9 O91 100.9(16) . . ?
O94 P9 O91 107.8(17) . . ?
O92 P9 O91 105.2(14) . . ?
P9 O91 C9 118.4(18) . . ?
P9 O94 Cu4 120.4(12) . . ?
O102 P10 O104 134.3(18) . . ?
O102 P10 O101 109.0(19) . . ?
O104 P10 O101 114.1(15) . . ?
O102 P10 O105 82(2) . . ?
O104 P10 O105 106.5(16) . . ?
O101 P10 O105 96.8(17) . . ?
C10 O101 P10 122(2) . . ?
P10 O104 Cu4 139.5(16) . . ?
O113 P11 O112 123(3) . . ?
O113 P11 O111 123(3) . . ?
O112 P11 O111 114(2) . . ?
O113 P11 O114 91(7) . . ?
O112 P11 O114 95(3) . . ?
O111 P11 O114 90(7) . . ?
O113 P11 O115 93(3) . . ?
O112 P11 O115 86(4) . . ?
O111 P11 O115 84(4) . . ?
O114 P11 O115 174(8) . . ?
C11 O111 P11 122(3) . . ?
O114 O112 P11 45(2) . . ?
P11 O113 O115 50(2) . . ?
O112 O114 P11 40.1(19) . . ?
O113 O115 P11 36.8(17) . . ?
O122 P12 O124 111(2) . . ?
O122 P12 O123 112.1(18) . . ?
O124 P12 O123 109.7(18) . . ?
O122 P12 O121 109.2(14) . . ?
O124 P12 O121 107.7(16) . . ?
O123 P12 O121 107.4(18) . . ?
C12 O121 P12 131(2) . . ?

_diffrn_measured_fraction_theta_max 0.894
_diffrn_reflns_theta_full        58.93
_diffrn_measured_fraction_theta_full 0.894
_refine_diff_density_max         2.603
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.196

#
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag
#

_shelx_F_squared_multiplier      1.000


#===END
