# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1050581'
_audit_update_record             
;
2015-03-02 deposited with the CCDC.
2015-06-05 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            'Cu complex'
_chemical_formula_moiety         'C52 H92 Cu2 N4 O24 P8'
_chemical_formula_sum            'C52 H92 Cu2 N4 O24 P8'
_chemical_formula_iupac          ?
_chemical_formula_weight         1532.13

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0492(5)
_cell_length_b                   9.6655(5)
_cell_length_c                   21.3503(11)
_cell_angle_alpha                77.345(4)
_cell_angle_beta                 78.084(4)
_cell_angle_gamma                69.959(4)
_cell_volume                     1694.03(16)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9952
_cell_measurement_theta_min      2.2727
_cell_measurement_theta_max      27.5590
_cell_measurement_temperature    299.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.209
_exptl_crystal_size_min          0.082
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             802

_exptl_absorpt_coefficient_mu    0.895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS V2012/1 (Bruker AXS)'
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_T_max  0.93

_exptl_special_details           
;
;

_diffrn_ambient_temperature      299.(2)

_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              ImuS

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer QUAZAR mirrors'

_diffrn_measurement_device_type  
'Bruker APEX II QUAZAR three-circle diffractometer'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            6272
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_theta_min         2.95
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       25

_refine_special_details          'Refined as a 2-component twin.'

_reflns_number_total             6272
_reflns_number_gt                5876
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1056
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_refine_ls_number_reflns         6272
_refine_ls_number_parameters     425
_refine_ls_number_restraints     6
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0202P)²+4.5983P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.310
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Cu Cu 0.3201 1.2651 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       
'Bruker Instrument Service v2013.12.0.0 (Bruker AXS)'
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2006)'
_computing_publication_material  
'PLATON V1.16 (Spek, 2009), SHELXTL V6.14 (Bruker AXS)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.7693(7) 0.7533(7) 0.5650(3) 0.0418(15) Uani d . . . 1 . .
H H1 0.8186 0.7127 0.602 0.05 Uiso calc U . R 1 . .
C C2 0.8260(9) 0.8525(8) 0.5176(4) 0.060(2) Uani d . . . 1 . .
H H2 0.9093 0.8823 0.523 0.072 Uiso calc U . R 1 . .
C C3 0.7561(10) 0.9060(8) 0.4621(4) 0.069(3) Uani d . . . 1 . .
H H3 0.7945 0.971 0.4292 0.083 Uiso calc U . R 1 . .
C C4 0.6319(9) 0.8656(8) 0.4545(3) 0.058(2) Uani d . . . 1 . .
H H4 0.5851 0.9017 0.4169 0.069 Uiso calc U . R 1 . .
C C5 0.5765(7) 0.7686(6) 0.5049(3) 0.0378(14) Uani d . . . 1 . .
C C6 0.4401(7) 0.7208(6) 0.5039(2) 0.0357(14) Uani d . . . 1 . .
C C7 0.3540(9) 0.7585(8) 0.4525(3) 0.0538(19) Uani d . . . 1 . .
H H7 0.3797 0.8206 0.4149 0.065 Uiso calc U . R 1 . .
C C8 0.2304(9) 0.7029(9) 0.4579(4) 0.063(2) Uani d . . . 1 . .
H H8 0.1718 0.727 0.4238 0.076 Uiso calc U . R 1 . .
C C9 0.1936(8) 0.6121(8) 0.5134(4) 0.0527(18) Uani d . . . 1 . .
H H9 0.1116 0.5722 0.5171 0.063 Uiso calc U . R 1 . .
C C10 0.2794(7) 0.5807(7) 0.5635(3) 0.0428(15) Uani d . . . 1 . .
H H10 0.2519 0.5218 0.6018 0.051 Uiso calc U . R 1 . .
C C11 0.3241(7) 0.3904(6) 0.7948(2) 0.0340(12) Uani d . . . 1 . .
H H11A 0.3931 0.4407 0.8026 0.041 Uiso calc U . R 1 . .
H H11B 0.2208 0.464 0.7901 0.041 Uiso calc U . R 1 . .
C C12 0.3063(8) 0.2724(7) 0.8527(3) 0.0455(16) Uani d . . . 1 . .
H H12A 0.2413 0.2191 0.844 0.055 Uiso calc U . R 1 . .
H H12B 0.4103 0.2012 0.8584 0.055 Uiso calc U . R 1 . .
C C13 0.2324(8) 0.3335(8) 0.9151(3) 0.0453(15) Uani d . . . 1 . .
H H13A 0.1265 0.4013 0.9101 0.054 Uiso calc U . R 1 . .
H H13B 0.2948 0.3905 0.9229 0.054 Uiso calc U . R 1 . .
C C14 0.2213(9) 0.2145(9) 0.9736(3) 0.0509(17) Uani d . . . 1 . .
H H14A 0.1551 0.1602 0.9667 0.061 Uiso calc U . R 1 . .
H H14B 0.3266 0.1443 0.9776 0.061 Uiso calc U . R 1 . .
C C15 0.1535(9) 0.2762(8) 1.0361(3) 0.0509(17) Uani d . . . 1 . .
H H15A 0.2199 0.33 1.0432 0.061 Uiso calc U . R 1 . .
H H15B 0.0484 0.3467 1.0321 0.061 Uiso calc U . R 1 . .
C C16 0.1419(8) 0.1577(7) 1.0940(3) 0.0455(15) Uani d . . . 1 . .
H H16A 0.2461 0.0845 1.0967 0.055 Uiso calc U . R 1 . .
H H16B 0.0713 0.1072 1.0878 0.055 Uiso calc U . R 1 . .
C C17 0.0812(7) 0.2177(7) 1.1578(3) 0.0380(14) Uani d . . . 1 . .
H H17A -0.0229 0.2912 1.1554 0.046 Uiso calc U . R 1 . .
H H17B 0.1522 0.267 1.1646 0.046 Uiso calc U . R 1 . .
C C18 0.0697(7) 0.0941(6) 1.2154(3) 0.0338(13) Uani d . . . 1 . .
H H18A 0.1664 0.0104 1.2118 0.041 Uiso calc U . R 1 . .
H H18B -0.018 0.0602 1.2132 0.041 Uiso calc U . R 1 . .
C C19 0.8804(6) 0.3835(7) 0.7799(3) 0.0349(13) Uani d . . . 1 . .
H H19A 0.9817 0.3103 0.7883 0.042 Uiso calc U . R 1 . .
H H19B 0.8873 0.4808 0.7813 0.042 Uiso calc U . R 1 . .
C C20 0.7524(7) 0.3514(7) 0.8341(3) 0.0372(13) Uani d . . . 1 . .
H H20A 0.6546 0.4335 0.8302 0.045 Uiso calc U . R 1 . .
H H20B 0.733 0.2622 0.8289 0.045 Uiso calc U . R 1 . .
C C21 0.7947(8) 0.3296(9) 0.9016(3) 0.0475(16) Uani d . . . 1 . .
H H21A 0.8136 0.4191 0.9068 0.057 Uiso calc U . R 1 . .
H H21B 0.8931 0.2481 0.9053 0.057 Uiso calc U . R 1 . .
C C22 0.6679(8) 0.2961(8) 0.9568(3) 0.0481(16) Uani d . . . 1 . .
H H22A 0.5695 0.3779 0.9539 0.058 Uiso calc U . R 1 . .
H H22B 0.6482 0.2067 0.9519 0.058 Uiso calc U . R 1 . .
C C23 0.7163(9) 0.2737(9) 1.0235(3) 0.0534(18) Uani d . . . 1 . .
H H23A 0.7392 0.362 1.0276 0.064 Uiso calc U . R 1 . .
H H23B 0.8135 0.1904 1.0265 0.064 Uiso calc U . R 1 . .
C C24 0.5909(8) 0.2441(9) 1.0799(3) 0.0489(17) Uani d . . . 1 . .
H H24A 0.4949 0.3289 1.0778 0.059 Uiso calc U . R 1 . .
H H24B 0.5653 0.1577 1.075 0.059 Uiso calc U . R 1 . .
C C25 0.6422(7) 0.2167(8) 1.1462(3) 0.0443(15) Uani d . . . 1 . .
H H25A 0.6682 0.3027 1.1511 0.053 Uiso calc U . R 1 . .
H H25B 0.7376 0.1312 1.1485 0.053 Uiso calc U . R 1 . .
C C26 0.5151(7) 0.1884(7) 1.2017(3) 0.0357(13) Uani d . . . 1 . .
H H26A 0.4808 0.1099 1.1937 0.043 Uiso calc U . R 1 . .
H H26B 0.4241 0.2781 1.2016 0.043 Uiso calc U . R 1 . .
Cu Cu1 0.54564(7) 0.58093(7) 0.62700(3) 0.02157(15) Uani d . . . 1 . .
N N1 0.6464(5) 0.7143(5) 0.5594(2) 0.0292(10) Uani d . . . 1 . .
N N2 0.4023(5) 0.6328(5) 0.5588(2) 0.0299(10) Uani d . . . 1 . .
O O1 0.7265(4) -0.0008(4) 1.2787(2) 0.0331(9) Uani d . . D 1 . .
O O2 0.4428(4) 0.0857(4) 1.32736(17) 0.0283(8) Uani d . . D 1 . .
O O3 0.6122(4) 0.2580(4) 1.30054(19) 0.0319(8) Uani d . . . 1 . .
O O4 0.4499(4) 0.4309(4) 0.66904(18) 0.0303(8) Uani d . . . 1 . .
O O5 0.2831(4) 0.2595(4) 0.70471(19) 0.0298(8) Uani d . . . 1 . .
O O6 0.5536(4) 0.1811(4) 0.7358(2) 0.0359(9) Uani d . . D 1 . .
O O7 1.0070(4) 0.3951(5) 0.65438(18) 0.0357(9) Uani d . . D 1 . .
O O8 0.7166(4) 0.5156(4) 0.67908(18) 0.0319(9) Uani d . . . 1 . .
O O9 0.8281(4) 0.2339(4) 0.69802(19) 0.0316(8) Uani d . . . 1 . .
O O10 -0.1153(4) 0.2775(4) 1.3009(2) 0.0376(10) Uani d . . D 1 . .
O O11 0.1706(5) 0.2042(5) 1.2983(2) 0.0420(9) Uani d . . . 1 . .
O O12 0.0237(5) 0.0144(4) 1.34380(19) 0.0381(10) Uani d . . D 1 . .
P P1 0.85046(15) 0.38115(15) 0.69982(6) 0.0231(3) Uani d . . . 1 . .
P P2 0.40360(15) 0.31735(14) 0.72114(6) 0.0216(3) Uani d . . . 1 . .
P P3 0.04123(15) 0.14955(15) 1.29221(6) 0.0249(3) Uani d . . . 1 . .
P P4 0.57512(14) 0.13637(14) 1.28053(6) 0.0211(3) Uani d . . . 1 . .
H H1O -0.197(4) 0.258(6) 1.301(3) 0.032 Uiso d U . D 1 . .
H H2O 0.349(3) 0.122(6) 1.319(3) 0.032 Uiso d U . D 1 . .
H H3O 0.711(7) -0.083(4) 1.285(3) 0.032 Uiso d U . D 1 . .
H H4O 0.059(7) -0.070(3) 1.333(3) 0.032 Uiso d U . D 1 . .
H H5O 0.639(4) 0.196(6) 0.720(3) 0.032 Uiso d U . D 1 . .
H H6O 1.093(4) 0.345(5) 0.668(3) 0.032 Uiso d U . D 1 . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.325(7) ?
C1 C2 . 1.381(9) ?
C1 H1 . 0.93 ?
C2 C3 . 1.374(12) ?
C2 H2 . 0.93 ?
C3 C4 . 1.359(12) ?
C3 H3 . 0.93 ?
C4 C5 . 1.394(8) ?
C4 H4 . 0.93 ?
C5 N1 . 1.356(7) ?
C5 C6 . 1.464(9) ?
C6 N2 . 1.347(7) ?
C6 C7 . 1.388(8) ?
C7 C8 . 1.373(11) ?
C7 H7 . 0.93 ?
C8 C9 . 1.366(11) ?
C8 H8 . 0.93 ?
C9 C10 . 1.371(8) ?
C9 H9 . 0.93 ?
C10 N2 . 1.348(8) ?
C10 H10 . 0.93 ?
C11 C12 . 1.511(8) ?
C11 P2 . 1.777(6) ?
C11 H11A . 0.97 ?
C11 H11B . 0.97 ?
C12 C13 . 1.508(8) ?
C12 H12A . 0.97 ?
C12 H12B . 0.97 ?
C13 C14 . 1.514(9) ?
C13 H13A . 0.97 ?
C13 H13B . 0.97 ?
C14 C15 . 1.507(9) ?
C14 H14A . 0.97 ?
C14 H14B . 0.97 ?
C15 C16 . 1.503(8) ?
C15 H15A . 0.97 ?
C15 H15B . 0.97 ?
C16 C17 . 1.520(8) ?
C16 H16A . 0.97 ?
C16 H16B . 0.97 ?
C17 C18 . 1.529(7) ?
C17 H17A . 0.97 ?
C17 H17B . 0.97 ?
C18 P3 . 1.777(6) ?
C18 H18A . 0.97 ?
C18 H18B . 0.97 ?
C19 C20 . 1.521(7) ?
C19 P1 . 1.792(5) ?
C19 H19A . 0.97 ?
C19 H19B . 0.97 ?
C20 C21 . 1.519(8) ?
C20 H20A . 0.97 ?
C20 H20B . 0.97 ?
C21 C22 . 1.530(8) ?
C21 H21A . 0.97 ?
C21 H21B . 0.97 ?
C22 C23 . 1.523(8) ?
C22 H22A . 0.97 ?
C22 H22B . 0.97 ?
C23 C24 . 1.526(8) ?
C23 H23A . 0.97 ?
C23 H23B . 0.97 ?
C24 C25 . 1.520(8) ?
C24 H24A . 0.97 ?
C24 H24B . 0.97 ?
C25 C26 . 1.521(8) ?
C25 H25A . 0.97 ?
C25 H25B . 0.97 ?
C26 P4 . 1.788(6) ?
C26 H26A . 0.97 ?
C26 H26B . 0.97 ?
Cu1 O4 . 1.905(3) ?
Cu1 O8 . 1.939(3) ?
Cu1 N1 . 2.006(4) ?
Cu1 N2 . 2.017(4) ?
Cu1 O3 2_667 2.340(4) ?
O1 P4 . 1.547(4) ?
O1 H3O . 0.83(2) ?
O2 P4 . 1.538(4) ?
O2 H2O . 0.84(2) ?
O3 P4 . 1.492(4) ?
O3 Cu1 2_667 2.340(4) ?
O4 P2 . 1.485(4) ?
O5 P2 . 1.512(3) ?
O6 P2 . 1.564(4) ?
O6 H5O . 0.83(2) ?
O7 P1 . 1.572(4) ?
O7 H6O . 0.84(2) ?
O8 P1 . 1.498(4) ?
O9 P1 . 1.514(4) ?
O10 P3 . 1.537(4) ?
O10 H1O . 0.82(2) ?
O11 P3 . 1.478(4) ?
O12 P3 . 1.544(4) ?
O12 H4O . 0.84(2) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 C2 . . 121.8(7) ?
N1 C1 H1 . . 119.1 ?
C2 C1 H1 . . 119.1 ?
C3 C2 C1 . . 118.2(7) ?
C3 C2 H2 . . 120.9 ?
C1 C2 H2 . . 120.9 ?
C4 C3 C2 . . 121.1(6) ?
C4 C3 H3 . . 119.4 ?
C2 C3 H3 . . 119.4 ?
C3 C4 C5 . . 118.1(7) ?
C3 C4 H4 . . 120.9 ?
C5 C4 H4 . . 120.9 ?
N1 C5 C4 . . 120.9(7) ?
N1 C5 C6 . . 115.6(4) ?
C4 C5 C6 . . 123.5(6) ?
N2 C6 C7 . . 120.9(6) ?
N2 C6 C5 . . 113.7(5) ?
C7 C6 C5 . . 125.5(6) ?
C8 C7 C6 . . 119.1(7) ?
C8 C7 H7 . . 120.5 ?
C6 C7 H7 . . 120.5 ?
C9 C8 C7 . . 119.9(6) ?
C9 C8 H8 . . 120.0 ?
C7 C8 H8 . . 120.0 ?
C8 C9 C10 . . 119.0(7) ?
C8 C9 H9 . . 120.5 ?
C10 C9 H9 . . 120.5 ?
N2 C10 C9 . . 121.9(7) ?
N2 C10 H10 . . 119.1 ?
C9 C10 H10 . . 119.1 ?
C12 C11 P2 . . 113.3(4) ?
C12 C11 H11A . . 108.9 ?
P2 C11 H11A . . 108.9 ?
C12 C11 H11B . . 108.9 ?
P2 C11 H11B . . 108.9 ?
H11A C11 H11B . . 107.7 ?
C13 C12 C11 . . 113.9(5) ?
C13 C12 H12A . . 108.8 ?
C11 C12 H12A . . 108.8 ?
C13 C12 H12B . . 108.8 ?
C11 C12 H12B . . 108.8 ?
H12A C12 H12B . . 107.7 ?
C12 C13 C14 . . 113.8(6) ?
C12 C13 H13A . . 108.8 ?
C14 C13 H13A . . 108.8 ?
C12 C13 H13B . . 108.8 ?
C14 C13 H13B . . 108.8 ?
H13A C13 H13B . . 107.7 ?
C15 C14 C13 . . 113.4(6) ?
C15 C14 H14A . . 108.9 ?
C13 C14 H14A . . 108.9 ?
C15 C14 H14B . . 108.9 ?
C13 C14 H14B . . 108.9 ?
H14A C14 H14B . . 107.7 ?
C16 C15 C14 . . 113.2(6) ?
C16 C15 H15A . . 108.9 ?
C14 C15 H15A . . 108.9 ?
C16 C15 H15B . . 108.9 ?
C14 C15 H15B . . 108.9 ?
H15A C15 H15B . . 107.8 ?
C15 C16 C17 . . 113.7(6) ?
C15 C16 H16A . . 108.8 ?
C17 C16 H16A . . 108.8 ?
C15 C16 H16B . . 108.8 ?
C17 C16 H16B . . 108.8 ?
H16A C16 H16B . . 107.7 ?
C16 C17 C18 . . 112.1(5) ?
C16 C17 H17A . . 109.2 ?
C18 C17 H17A . . 109.2 ?
C16 C17 H17B . . 109.2 ?
C18 C17 H17B . . 109.2 ?
H17A C17 H17B . . 107.9 ?
C17 C18 P3 . . 114.0(4) ?
C17 C18 H18A . . 108.8 ?
P3 C18 H18A . . 108.8 ?
C17 C18 H18B . . 108.8 ?
P3 C18 H18B . . 108.8 ?
H18A C18 H18B . . 107.6 ?
C20 C19 P1 . . 115.3(4) ?
C20 C19 H19A . . 108.4 ?
P1 C19 H19A . . 108.4 ?
C20 C19 H19B . . 108.4 ?
P1 C19 H19B . . 108.4 ?
H19A C19 H19B . . 107.5 ?
C21 C20 C19 . . 113.7(5) ?
C21 C20 H20A . . 108.8 ?
C19 C20 H20A . . 108.8 ?
C21 C20 H20B . . 108.8 ?
C19 C20 H20B . . 108.8 ?
H20A C20 H20B . . 107.7 ?
C20 C21 C22 . . 114.5(5) ?
C20 C21 H21A . . 108.6 ?
C22 C21 H21A . . 108.6 ?
C20 C21 H21B . . 108.6 ?
C22 C21 H21B . . 108.6 ?
H21A C21 H21B . . 107.6 ?
C23 C22 C21 . . 112.5(5) ?
C23 C22 H22A . . 109.1 ?
C21 C22 H22A . . 109.1 ?
C23 C22 H22B . . 109.1 ?
C21 C22 H22B . . 109.1 ?
H22A C22 H22B . . 107.8 ?
C22 C23 C24 . . 114.1(5) ?
C22 C23 H23A . . 108.7 ?
C24 C23 H23A . . 108.7 ?
C22 C23 H23B . . 108.7 ?
C24 C23 H23B . . 108.7 ?
H23A C23 H23B . . 107.6 ?
C25 C24 C23 . . 113.8(5) ?
C25 C24 H24A . . 108.8 ?
C23 C24 H24A . . 108.8 ?
C25 C24 H24B . . 108.8 ?
C23 C24 H24B . . 108.8 ?
H24A C24 H24B . . 107.7 ?
C24 C25 C26 . . 113.0(5) ?
C24 C25 H25A . . 109.0 ?
C26 C25 H25A . . 109.0 ?
C24 C25 H25B . . 109.0 ?
C26 C25 H25B . . 109.0 ?
H25A C25 H25B . . 107.8 ?
C25 C26 P4 . . 115.2(4) ?
C25 C26 H26A . . 108.5 ?
P4 C26 H26A . . 108.5 ?
C25 C26 H26B . . 108.5 ?
P4 C26 H26B . . 108.5 ?
H26A C26 H26B . . 107.5 ?
O4 Cu1 O8 . . 96.18(15) ?
O4 Cu1 N1 . . 162.86(17) ?
O8 Cu1 N1 . . 93.85(18) ?
O4 Cu1 N2 . . 87.50(17) ?
O8 Cu1 N2 . . 168.63(18) ?
N1 Cu1 N2 . . 80.16(19) ?
O4 Cu1 O3 . 2_667 91.43(15) ?
O8 Cu1 O3 . 2_667 90.08(15) ?
N1 Cu1 O3 . 2_667 102.45(15) ?
N2 Cu1 O3 . 2_667 100.60(16) ?
C1 N1 C5 . . 119.8(5) ?
C1 N1 Cu1 . . 125.4(4) ?
C5 N1 Cu1 . . 114.8(4) ?
C6 N2 C10 . . 119.2(5) ?
C6 N2 Cu1 . . 115.8(4) ?
C10 N2 Cu1 . . 124.9(4) ?
P4 O1 H3O . . 116.(4) ?
P4 O2 H2O . . 119.(4) ?
P4 O3 Cu1 . 2_667 127.8(2) ?
P2 O4 Cu1 . . 159.0(2) ?
P2 O6 H5O . . 115.(4) ?
P1 O7 H6O . . 117.(4) ?
P1 O8 Cu1 . . 141.7(2) ?
P3 O10 H1O . . 116.(4) ?
P3 O12 H4O . . 118.(4) ?
O8 P1 O9 . . 114.2(2) ?
O8 P1 O7 . . 107.6(2) ?
O9 P1 O7 . . 109.9(2) ?
O8 P1 C19 . . 109.9(3) ?
O9 P1 C19 . . 109.2(3) ?
O7 P1 C19 . . 105.6(2) ?
O4 P2 O5 . . 113.6(2) ?
O4 P2 O6 . . 110.0(2) ?
O5 P2 O6 . . 107.9(2) ?
O4 P2 C11 . . 110.8(3) ?
O5 P2 C11 . . 108.1(3) ?
O6 P2 C11 . . 106.1(3) ?
O11 P3 O10 . . 107.3(2) ?
O11 P3 O12 . . 114.1(2) ?
O10 P3 O12 . . 107.2(2) ?
O11 P3 C18 . . 111.4(3) ?
O10 P3 C18 . . 110.1(3) ?
O12 P3 C18 . . 106.5(2) ?
O3 P4 O2 . . 113.5(2) ?
O3 P4 O1 . . 108.5(2) ?
O2 P4 O1 . . 107.3(2) ?
O3 P4 C26 . . 112.5(3) ?
O2 P4 C26 . . 106.9(2) ?
O1 P4 C26 . . 107.9(3) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 C1 C2 C3 . . . . -2.9(10) ?
C1 C2 C3 C4 . . . . 1.6(11) ?
C2 C3 C4 C5 . . . . 0.3(11) ?
C3 C4 C5 N1 . . . . -1.1(9) ?
C3 C4 C5 C6 . . . . 177.7(6) ?
N1 C5 C6 N2 . . . . 2.0(7) ?
C4 C5 C6 N2 . . . . -176.9(5) ?
N1 C5 C6 C7 . . . . -177.8(5) ?
C4 C5 C6 C7 . . . . 3.3(9) ?
N2 C6 C7 C8 . . . . -1.0(9) ?
C5 C6 C7 C8 . . . . 178.8(6) ?
C6 C7 C8 C9 . . . . 0.1(10) ?
C7 C8 C9 C10 . . . . 1.4(10) ?
C8 C9 C10 N2 . . . . -2.2(10) ?
P2 C11 C12 C13 . . . . -177.5(5) ?
C11 C12 C13 C14 . . . . -177.5(6) ?
C12 C13 C14 C15 . . . . 177.6(6) ?
C13 C14 C15 C16 . . . . 179.7(6) ?
C14 C15 C16 C17 . . . . 177.2(6) ?
C15 C16 C17 C18 . . . . 179.5(5) ?
C16 C17 C18 P3 . . . . 167.1(5) ?
P1 C19 C20 C21 . . . . 170.7(5) ?
C19 C20 C21 C22 . . . . -179.6(6) ?
C20 C21 C22 C23 . . . . 179.5(6) ?
C21 C22 C23 C24 . . . . 178.5(6) ?
C22 C23 C24 C25 . . . . 178.1(7) ?
C23 C24 C25 C26 . . . . 179.6(6) ?
C24 C25 C26 P4 . . . . 173.8(5) ?
C2 C1 N1 C5 . . . . 2.1(8) ?
C2 C1 N1 Cu1 . . . . -176.3(5) ?
C4 C5 N1 C1 . . . . -0.1(8) ?
C6 C5 N1 C1 . . . . -179.0(5) ?
C4 C5 N1 Cu1 . . . . 178.5(4) ?
C6 C5 N1 Cu1 . . . . -0.5(6) ?
C7 C6 N2 C10 . . . . 0.2(8) ?
C5 C6 N2 C10 . . . . -179.5(5) ?
C7 C6 N2 Cu1 . . . . 177.2(4) ?
C5 C6 N2 Cu1 . . . . -2.6(6) ?
C9 C10 N2 C6 . . . . 1.4(9) ?
C9 C10 N2 Cu1 . . . . -175.3(5) ?
Cu1 O8 P1 O9 . . . . -24.3(5) ?
Cu1 O8 P1 O7 . . . . 98.0(4) ?
Cu1 O8 P1 C19 . . . . -147.5(4) ?
C20 C19 P1 O8 . . . . 71.7(5) ?
C20 C19 P1 O9 . . . . -54.4(5) ?
C20 C19 P1 O7 . . . . -172.5(4) ?
Cu1 O4 P2 O5 . . . . 171.3(7) ?
Cu1 O4 P2 O6 . . . . -67.6(8) ?
Cu1 O4 P2 C11 . . . . 49.4(8) ?
C12 C11 P2 O4 . . . . -168.1(4) ?
C12 C11 P2 O5 . . . . 66.8(5) ?
C12 C11 P2 O6 . . . . -48.8(5) ?
C17 C18 P3 O11 . . . . -57.9(5) ?
C17 C18 P3 O10 . . . . 61.1(5) ?
C17 C18 P3 O12 . . . . 177.1(4) ?
Cu1 O3 P4 O2 2_667 . . . -18.7(3) ?
Cu1 O3 P4 O1 2_667 . . . -137.8(3) ?
Cu1 O3 P4 C26 2_667 . . . 102.8(3) ?
C25 C26 P4 O3 . . . . 64.9(5) ?
C25 C26 P4 O2 . . . . -169.9(4) ?
C25 C26 P4 O1 . . . . -54.7(5) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C1 H1 O8 . 0.93 2.53 3.042(7) 115.0 ?
C1 H1 O11 2_667 0.93 2.46 3.211(8) 137.3 ?
C4 H4 O2 1_564 0.93 2.54 3.423(8) 159.7 ?
C10 H10 O4 . 0.93 2.34 2.834(7) 113.0 ?
C18 H18B O1 1_455 0.97 2.62 3.463(7) 144.9 ?
O10 H1O O3 1_455 0.82(2) 1.73(2) 2.539(5) 168.(6) ?
O2 H2O O11 . 0.84(2) 1.64(2) 2.480(5) 175.(6) ?
O1 H3O O5 2_657 0.83(2) 1.66(2) 2.477(5) 170.(6) ?
O12 H4O O9 2_657 0.84(2) 1.75(2) 2.568(5) 166.(6) ?
O6 H5O O9 . 0.83(2) 1.82(2) 2.635(5) 171.(6) ?
O7 H6O O5 1_655 0.84(2) 1.89(2) 2.714(5) 171.(6) ?

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1052685'
_audit_update_record             
;
2015-03-07 deposited with the CCDC.
2015-06-05 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            
'2,7-fluorenonediphosphonic acid copper(II) complex'
_chemical_formula_moiety         ?
_chemical_formula_sum            'C69 H48 Cu2 N6 O23 P6'
_chemical_formula_iupac          ?
_chemical_formula_weight         1642.03

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.7108(12)
_cell_length_b                   14.8709(12)
_cell_length_c                   19.7110(18)
_cell_angle_alpha                93.101(6)
_cell_angle_beta                 104.443(5)
_cell_angle_gamma                102.318(5)
_cell_volume                     3777.8(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9973
_cell_measurement_theta_min      2.2698
_cell_measurement_theta_max      27.2248
_cell_measurement_temperature    173.(2)

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1672

_exptl_absorpt_coefficient_mu    0.768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS)'
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_T_max  0.92

_exptl_special_details           
;
;

_diffrn_ambient_temperature      173.(2)

_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              ImuS

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer QUAZAR mirrors'

_diffrn_measurement_device_type  
'Bruker APEX II QUAZAR three-circle diffractometer'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            54310
_diffrn_reflns_av_R_equivalents  0.1810
_diffrn_reflns_av_unetI/netI     0.1395
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23

_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.
;

_reflns_number_total             13788
_reflns_number_gt                8162
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0669
_refine_ls_wR_factor_gt          0.1641
_refine_ls_wR_factor_ref         0.1774
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_restrained_S_all      0.965
_refine_ls_number_reflns         13788
_refine_ls_number_parameters     962
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0831P)²+0.0000P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.781
_refine_diff_density_min         -0.681
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Cu Cu 0.3201 1.2651 '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'

_computing_data_collection       
'Bruker Instrument Service v2013.12.0.0 (Bruker AXS)'
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS)'
_computing_structure_solution    'SHELXTL V6.14 (Bruker AXS)'
_computing_structure_refinement  'SHELXTL V6.14 (Bruker AXS)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2006)'
_computing_publication_material  
'PLATON V1.16 (Spek, 2009), SHELXTL V6.14 (Bruker AXS)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.3096(4) 0.4454(3) 0.6811(3) 0.0285(11) Uani d . . . 1 . .
H H1 0.316 0.507 0.6689 0.034 Uiso calc . . R 1 . .
C C2 0.2906(4) 0.3729(3) 0.6276(3) 0.0350(13) Uani d . . . 1 . .
H H2 0.2832 0.384 0.5798 0.042 Uiso calc . . R 1 . .
C C3 0.2832(4) 0.2849(3) 0.6473(3) 0.0413(14) Uani d . . . 1 . .
H H3 0.2742 0.2344 0.613 0.05 Uiso calc . . R 1 . .
C C4 0.2884(4) 0.2691(3) 0.7156(3) 0.0367(13) Uani d . . . 1 . .
H H4 0.2798 0.2078 0.7285 0.044 Uiso calc . . R 1 . .
C C5 0.3065(4) 0.3436(3) 0.7652(3) 0.0300(12) Uani d . . . 1 . .
C C6 0.3115(4) 0.3382(3) 0.8408(3) 0.0291(12) Uani d . . . 1 . .
C C7 0.2887(4) 0.2574(3) 0.8731(3) 0.0400(14) Uani d . . . 1 . .
H H7 0.2685 0.1979 0.8468 0.048 Uiso calc . . R 1 . .
C C8 0.2966(4) 0.2672(4) 0.9443(3) 0.0511(16) Uani d . . . 1 . .
H H8 0.2808 0.2136 0.9673 0.061 Uiso calc . . R 1 . .
C C9 0.3272(4) 0.3534(4) 0.9828(3) 0.0417(14) Uani d . . . 1 . .
H H9 0.3329 0.3591 1.032 0.05 Uiso calc . . R 1 . .
C C10 0.3496(4) 0.4321(3) 0.9487(3) 0.0337(12) Uani d . . . 1 . .
C C11 0.3831(4) 0.5296(3) 0.9784(2) 0.0309(12) Uani d . . . 1 . .
C C12 0.4001(4) 0.5614(4) 1.0484(3) 0.0400(13) Uani d . . . 1 . .
H H12 0.3914 0.5186 1.0818 0.048 Uiso calc . . R 1 . .
C C13 0.4297(4) 0.6552(4) 1.0698(3) 0.0413(13) Uani d . . . 1 . .
H H13 0.4437 0.6777 1.1181 0.05 Uiso calc . . R 1 . .
C C14 0.4389(4) 0.7166(4) 1.0199(3) 0.0445(14) Uani d . . . 1 . .
H H14 0.4568 0.7816 1.033 0.053 Uiso calc . . R 1 . .
C C15 0.4213(4) 0.6807(3) 0.9500(3) 0.0376(13) Uani d . . . 1 . .
H H15 0.428 0.7222 0.9156 0.045 Uiso calc . . R 1 . .
C C16 0.5655(4) 0.6797(3) 0.7112(2) 0.0251(11) Uani d . . . 1 . .
C C17 0.6055(4) 0.7679(3) 0.6955(2) 0.0293(11) Uani d . . . 1 . .
H H17 0.6392 0.8161 0.7329 0.035 Uiso calc . . R 1 . .
C C18 0.5973(4) 0.7871(3) 0.6262(2) 0.0291(11) Uani d . . . 1 . .
H H18 0.6272 0.8471 0.6164 0.035 Uiso calc . . R 1 . .
C C19 0.5447(4) 0.7172(3) 0.5716(2) 0.0275(11) Uani d . . . 1 . .
C C20 0.5169(3) 0.7163(3) 0.4944(2) 0.0255(11) Uani d . . . 1 . .
C C21 0.5387(4) 0.7837(3) 0.4515(2) 0.0283(11) Uani d . . . 1 . .
H H21 0.5805 0.8434 0.4711 0.034 Uiso calc . . R 1 . .
C C22 0.4978(4) 0.7622(3) 0.3784(2) 0.0275(11) Uani d . . . 1 . .
H H22 0.5111 0.8089 0.3487 0.033 Uiso calc . . R 1 . .
C C23 0.4382(3) 0.6744(3) 0.3476(2) 0.0242(11) Uani d . . . 1 . .
C C24 0.4211(4) 0.6065(3) 0.3927(2) 0.0289(12) Uani d . . . 1 . .
H H24 0.3841 0.5451 0.3737 0.035 Uiso calc . . R 1 . .
C C25 0.4580(4) 0.6291(3) 0.4645(2) 0.0316(12) Uani d . . . 1 . .
C C26 0.4428(4) 0.5704(3) 0.5219(3) 0.0355(13) Uani d . . . 1 . .
C C27 0.5028(4) 0.6291(3) 0.5881(2) 0.0290(12) Uani d . . . 1 . .
C C28 0.5143(4) 0.6086(3) 0.6566(2) 0.0273(11) Uani d . . . 1 . .
H H28 0.4881 0.5477 0.6665 0.033 Uiso calc . . R 1 . .
C C29 0.1957(4) 0.4095(3) 0.3259(3) 0.0362(13) Uani d . . . 1 . .
H H29 0.215 0.4726 0.3454 0.043 Uiso calc . . R 1 . .
C C30 0.1897(4) 0.3415(4) 0.3707(3) 0.0417(14) Uani d . . . 1 . .
H H30 0.2052 0.3571 0.4202 0.05 Uiso calc . . R 1 . .
C C31 0.1605(5) 0.2499(4) 0.3414(4) 0.0547(17) Uani d . . . 1 . .
H H31 0.1573 0.2017 0.3711 0.066 Uiso calc . . R 1 . .
C C32 0.1364(4) 0.2286(4) 0.2705(3) 0.0469(15) Uani d . . . 1 . .
H H32 0.1143 0.1659 0.25 0.056 Uiso calc . . R 1 . .
C C33 0.1447(4) 0.2999(4) 0.2287(3) 0.0391(13) Uani d . . . 1 . .
C C34 0.1208(4) 0.2871(4) 0.1519(3) 0.0487(15) Uani d . . . 1 . .
C C35 0.0908(5) 0.2046(5) 0.1078(4) 0.072(2) Uani d . . . 1 . .
H H35 0.0847 0.1468 0.1266 0.086 Uiso calc . . R 1 . .
C C36 0.0696(6) 0.2086(6) 0.0353(5) 0.085(3) Uani d . . . 1 . .
H H36 0.0457 0.1527 0.0042 0.102 Uiso calc . . R 1 . .
C C37 0.0825(5) 0.2902(7) 0.0087(4) 0.078(3) Uani d . . . 1 . .
H H37 0.0716 0.2917 -0.0407 0.094 Uiso calc . . R 1 . .
C C38 0.1118(4) 0.3725(5) 0.0534(3) 0.0530(16) Uani d . . . 1 . .
C C39 0.1290(4) 0.4661(5) 0.0353(3) 0.0540(17) Uani d . . . 1 . .
C C40 0.1134(5) 0.4907(8) -0.0327(3) 0.086(3) Uani d . . . 1 . .
H H40 0.0907 0.4442 -0.072 0.103 Uiso calc . . R 1 . .
C C41 0.1309(5) 0.5822(8) -0.0429(4) 0.088(3) Uani d . . . 1 . .
H H41 0.1199 0.5989 -0.0896 0.105 Uiso calc . . R 1 . .
C C42 0.1655(5) 0.6539(6) 0.0154(4) 0.077(2) Uani d . . . 1 . .
H H42 0.1771 0.7178 0.009 0.092 Uiso calc . . R 1 . .
C C43 0.1810(4) 0.6234(5) 0.0823(3) 0.0535(17) Uani d . . . 1 . .
H H43 0.2044 0.6685 0.1225 0.064 Uiso calc . . R 1 . .
C C44 0.1651(4) 1.0320(4) 0.4708(3) 0.0474(15) Uani d . . . 1 . .
C C45 0.0991(4) 0.9715(3) 0.4058(3) 0.0403(13) Uani d . . . 1 . .
C C46 0.0970(4) 0.9801(4) 0.3358(3) 0.0483(15) Uani d . . . 1 . .
H H46 0.1411 1.0313 0.3234 0.058 Uiso calc . . R 1 . .
C C47 0.0276(4) 0.9107(3) 0.2827(3) 0.0415(14) Uani d . . . 1 . .
C C48 -0.0323(4) 0.8355(4) 0.3038(3) 0.0463(15) Uani d . . . 1 . .
H H48 -0.0778 0.7885 0.2687 0.056 Uiso calc . . R 1 . .
C C49 -0.0283(4) 0.8262(3) 0.3739(3) 0.0416(14) Uani d . . . 1 . .
H H49 -0.0708 0.774 0.3865 0.05 Uiso calc . . R 1 . .
C C50 0.0388(4) 0.8943(3) 0.4255(3) 0.0376(13) Uani d . . . 1 . .
C C51 0.0659(4) 0.9012(3) 0.5032(3) 0.0342(12) Uani d . . . 1 . .
C C52 0.0289(4) 0.8426(3) 0.5477(3) 0.0383(13) Uani d . . . 1 . .
H H52 -0.0261 0.7895 0.5294 0.046 Uiso calc . . R 1 . .
C C53 0.0734(4) 0.8628(3) 0.6195(3) 0.0451(14) Uani d . . . 1 . .
H H53 0.0492 0.8221 0.6505 0.054 Uiso calc . . R 1 . .
C C54 0.1527(4) 0.9410(3) 0.6477(3) 0.0357(13) Uani d . . . 1 . .
C C55 0.1872(4) 1.0020(3) 0.6030(3) 0.0369(13) Uani d . . . 1 . .
H H55 0.2402 1.0566 0.6213 0.044 Uiso calc . . R 1 . .
C C56 0.1420(4) 0.9810(3) 0.5307(3) 0.0383(13) Uani d . . . 1 . .
C C57 0.0874(4) 0.6341(3) 0.5619(2) 0.0292(12) Uani d . . . 1 . .
C C58 0.0857(4) 0.6298(3) 0.6316(2) 0.0279(11) Uani d . . . 1 . .
H H58 0.0229 0.6057 0.6434 0.033 Uiso calc . . R 1 . .
C C59 0.1784(4) 0.6620(3) 0.6839(2) 0.0283(12) Uani d . . . 1 . .
C C60 0.2685(4) 0.6970(3) 0.6644(2) 0.0295(12) Uani d . . . 1 . .
H H60 0.332 0.7176 0.7001 0.035 Uiso calc . . R 1 . .
C C61 0.2685(4) 0.7029(3) 0.5945(3) 0.0318(12) Uani d . . . 1 . .
H H61 0.3307 0.7282 0.5822 0.038 Uiso calc . . R 1 . .
C C62 0.1770(4) 0.6715(3) 0.5434(2) 0.0297(12) Uani d . . . 1 . .
C C63 0.1523(4) 0.6659(3) 0.4651(2) 0.0282(11) Uani d . . . 1 . .
C C64 0.2137(4) 0.6955(3) 0.4216(3) 0.0350(12) Uani d . . . 1 . .
H H64 0.2847 0.7261 0.4404 0.042 Uiso calc . . R 1 . .
C C65 0.1688(4) 0.6793(3) 0.3488(3) 0.0341(12) Uani d . . . 1 . .
H H65 0.2099 0.7001 0.3179 0.041 Uiso calc . . R 1 . .
C C66 0.0648(4) 0.6333(3) 0.3202(2) 0.0278(11) Uani d . . . 1 . .
C C67 0.0033(4) 0.6069(3) 0.3653(2) 0.0291(12) Uani d . . . 1 . .
H H67 -0.0681 0.5777 0.3469 0.035 Uiso calc . . R 1 . .
C C68 0.0474(4) 0.6236(3) 0.4374(2) 0.0287(11) Uani d . . . 1 . .
C C69 -0.0003(4) 0.6055(3) 0.4961(3) 0.0316(12) Uani d . . . 1 . .
Cu Cu1 0.36328(5) 0.53096(4) 0.83110(3) 0.02733(18) Uani d . . . 1 . .
Cu Cu2 0.18091(5) 0.48317(4) 0.18530(3) 0.03506(19) Uani d . . . 1 . .
N N1 0.3954(3) 0.5904(2) 0.93030(19) 0.0301(10) Uani d . . . 1 . .
N N2 0.3394(3) 0.4214(3) 0.8791(2) 0.0267(9) Uani d . . . 1 . .
N N3 0.3190(3) 0.4315(2) 0.7475(2) 0.0269(9) Uani d . . . 1 . .
N N4 0.1756(3) 0.3902(3) 0.2567(2) 0.0310(10) Uani d . . . 1 . .
N N5 0.1289(3) 0.3674(4) 0.1226(2) 0.0479(13) Uani d . . . 1 . .
N N6 0.1647(3) 0.5344(4) 0.0924(2) 0.0480(12) Uani d . . . 1 . .
O O1 0.2530(3) 0.74592(19) 0.81576(16) 0.0351(8) Uani d . . . 1 . .
O O2 0.0702(3) 0.6492(2) 0.78049(17) 0.0336(8) Uani d . . . 1 . .
H H2A 0.0377 0.5934 0.7735 0.05 Uiso calc . . R 1 . .
O O3 0.2155(2) 0.56879(18) 0.79897(16) 0.0284(8) Uani d . . . 1 . .
O O4 0.4486(2) 0.6281(2) 0.79589(17) 0.0316(8) Uani d . . . 1 . .
O O5 0.6212(3) 0.7415(2) 0.85114(18) 0.0424(9) Uani d . . . 1 . .
H H5 0.585 0.7809 0.8463 0.064 Uiso calc . . R 1 . .
O O6 0.6198(3) 0.5781(2) 0.81948(16) 0.0340(8) Uani d . . . 1 . .
O O7 0.2763(2) 0.5873(2) 0.24577(15) 0.0300(8) Uani d . . . 1 . .
O O8 0.4540(3) 0.5902(2) 0.22947(18) 0.0367(8) Uani d . . . 1 . .
H H8A 0.4252 0.5335 0.2237 0.055 Uiso calc . . R 1 . .
O O9 0.3923(3) 0.7346(2) 0.22149(17) 0.0448(10) Uani d . . . 1 . .
O O10 0.0138(4) 0.8224(3) 0.1554(2) 0.0754(14) Uani d . . . 1 . .
H H10 0.0688 0.8058 0.1726 0.113 Uiso calc . . R 1 . .
O O11 0.1059(4) 0.9960(3) 0.1855(2) 0.0712(13) Uani d . . . 1 . .
O O12 -0.0856(3) 0.9386(3) 0.1567(2) 0.0725(13) Uani d . . . 1 . .
H H12A -0.0825 0.9953 0.1649 0.109 Uiso calc . . R 1 . .
O O13 0.1292(3) 0.9310(3) 0.7795(2) 0.0582(11) Uani d . . . 1 . .
O O14 0.2887(3) 0.8943(2) 0.7556(2) 0.0470(10) Uani d . . . 1 . .
H H14A 0.2765 0.8612 0.787 0.07 Uiso calc . . R 1 . .
O O15 0.2732(3) 1.0577(2) 0.7572(2) 0.0587(12) Uani d . . . 1 . .
H H15A 0.3058 1.0682 0.8001 0.088 Uiso calc . . R 1 . .
O O16 0.0371(2) 0.5148(2) 0.20614(16) 0.0297(8) Uani d . . . 1 . .
O O17 0.0641(3) 0.6841(2) 0.19112(17) 0.0386(9) Uani d . . . 1 . .
O O18 -0.1033(2) 0.5971(2) 0.20952(17) 0.0313(8) Uani d . . . 1 . .
H H18A -0.1331 0.5425 0.2126 0.047 Uiso calc . . R 1 . .
O O19 -0.0907(3) 0.5734(2) 0.49245(18) 0.0460(10) Uani d . . . 1 . .
O O20 0.3871(3) 0.4936(2) 0.51491(18) 0.0516(10) Uani d . . . 1 . .
O O21 0.2241(3) 1.1064(3) 0.4749(2) 0.0663(13) Uani d . . . 1 . .
O O22 0.4347(4) 0.0956(3) 0.8547(3) 0.114(2) Uani d . . . 1 . .
O O23 0.6001(6) 0.9804(6) 0.0315(4) 0.168(3) Uani d . . . 1 . .
P P1 0.56216(10) 0.65226(8) 0.79875(6) 0.0270(3) Uani d . . . 1 . .
P P2 0.38390(10) 0.64633(8) 0.25501(6) 0.0278(3) Uani d . . . 1 . .
P P3 0.01667(10) 0.60603(8) 0.22651(6) 0.0271(3) Uani d . . . 1 . .
P P4 0.18341(10) 0.65596(8) 0.77573(6) 0.0276(3) Uani d . . . 1 . .
P P5 0.21176(13) 0.95871(9) 0.74119(8) 0.0453(4) Uani d . . . 1 . .
P P6 0.02020(13) 0.91866(10) 0.19124(8) 0.0499(4) Uani d . . . 1 . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N3 . 1.315(6) ?
C1 C2 . 1.400(6) ?
C1 H1 . 0.95 ?
C2 C3 . 1.375(7) ?
C2 H2 . 0.95 ?
C3 C4 . 1.365(7) ?
C3 H3 . 0.95 ?
C4 C5 . 1.375(6) ?
C4 H4 . 0.95 ?
C5 N3 . 1.357(5) ?
C5 C6 . 1.483(7) ?
C6 N2 . 1.341(6) ?
C6 C7 . 1.404(6) ?
C7 C8 . 1.377(7) ?
C7 H7 . 0.95 ?
C8 C9 . 1.379(8) ?
C8 H8 . 0.95 ?
C9 C10 . 1.397(7) ?
C9 H9 . 0.95 ?
C10 N2 . 1.342(6) ?
C10 C11 . 1.465(7) ?
C11 N1 . 1.360(6) ?
C11 C12 . 1.380(7) ?
C12 C13 . 1.379(7) ?
C12 H12 . 0.95 ?
C13 C14 . 1.389(7) ?
C13 H13 . 0.95 ?
C14 C15 . 1.392(7) ?
C14 H14 . 0.95 ?
C15 N1 . 1.324(6) ?
C15 H15 . 0.95 ?
C16 C17 . 1.392(6) ?
C16 C28 . 1.397(6) ?
C16 P1 . 1.804(5) ?
C17 C18 . 1.393(6) ?
C17 H17 . 0.95 ?
C18 C19 . 1.390(6) ?
C18 H18 . 0.95 ?
C19 C27 . 1.404(6) ?
C19 C20 . 1.471(6) ?
C20 C21 . 1.378(6) ?
C20 C25 . 1.385(6) ?
C21 C22 . 1.401(6) ?
C21 H21 . 0.95 ?
C22 C23 . 1.397(6) ?
C22 H22 . 0.95 ?
C23 C24 . 1.401(6) ?
C23 P2 . 1.780(5) ?
C24 C25 . 1.375(6) ?
C24 H24 . 0.95 ?
C25 C26 . 1.494(6) ?
C26 O20 . 1.210(5) ?
C26 C27 . 1.475(6) ?
C27 C28 . 1.378(6) ?
C28 H28 . 0.95 ?
C29 N4 . 1.323(6) ?
C29 C30 . 1.381(7) ?
C29 H29 . 0.95 ?
C30 C31 . 1.384(7) ?
C30 H30 . 0.95 ?
C31 C32 . 1.356(8) ?
C31 H31 . 0.95 ?
C32 C33 . 1.381(7) ?
C32 H32 . 0.95 ?
C33 N4 . 1.359(6) ?
C33 C34 . 1.460(8) ?
C34 N5 . 1.350(7) ?
C34 C35 . 1.385(8) ?
C35 C36 . 1.393(10) ?
C35 H35 . 0.95 ?
C36 C37 . 1.343(11) ?
C36 H36 . 0.95 ?
C37 C38 . 1.389(9) ?
C37 H37 . 0.95 ?
C38 N5 . 1.335(7) ?
C38 C39 . 1.441(9) ?
C39 C40 . 1.386(8) ?
C39 N6 . 1.388(7) ?
C40 C41 . 1.365(11) ?
C40 H40 . 0.95 ?
C41 C42 . 1.436(10) ?
C41 H41 . 0.95 ?
C42 C43 . 1.398(8) ?
C42 H42 . 0.95 ?
C43 N6 . 1.329(7) ?
C43 H43 . 0.95 ?
C44 O21 . 1.208(6) ?
C44 C45 . 1.490(7) ?
C44 C56 . 1.501(7) ?
C45 C46 . 1.386(7) ?
C45 C50 . 1.399(7) ?
C46 C47 . 1.425(7) ?
C46 H46 . 0.95 ?
C47 C48 . 1.388(7) ?
C47 P6 . 1.792(6) ?
C48 C49 . 1.384(7) ?
C48 H48 . 0.95 ?
C49 C50 . 1.391(7) ?
C49 H49 . 0.95 ?
C50 C51 . 1.474(7) ?
C51 C52 . 1.380(7) ?
C51 C56 . 1.383(7) ?
C52 C53 . 1.382(7) ?
C52 H52 . 0.95 ?
C53 C54 . 1.390(7) ?
C53 H53 . 0.95 ?
C54 C55 . 1.392(7) ?
C54 P5 . 1.797(5) ?
C55 C56 . 1.393(7) ?
C55 H55 . 0.95 ?
C57 C62 . 1.382(6) ?
C57 C58 . 1.383(6) ?
C57 C69 . 1.502(7) ?
C58 C59 . 1.393(6) ?
C58 H58 . 0.95 ?
C59 C60 . 1.389(6) ?
C59 P4 . 1.802(5) ?
C60 C61 . 1.386(6) ?
C60 H60 . 0.95 ?
C61 C62 . 1.368(6) ?
C61 H61 . 0.95 ?
C62 C63 . 1.489(6) ?
C63 C64 . 1.372(6) ?
C63 C68 . 1.396(6) ?
C64 C65 . 1.398(7) ?
C64 H64 . 0.95 ?
C65 C66 . 1.399(6) ?
C65 H65 . 0.95 ?
C66 C67 . 1.388(6) ?
C66 P3 . 1.791(5) ?
C67 C68 . 1.384(6) ?
C67 H67 . 0.95 ?
C68 C69 . 1.475(7) ?
C69 O19 . 1.212(5) ?
Cu1 O4 . 1.931(3) ?
Cu1 N2 . 1.936(3) ?
Cu1 N1 . 2.004(4) ?
Cu1 N3 . 2.032(4) ?
Cu1 O3 . 2.170(3) ?
Cu2 O7 . 1.920(3) ?
Cu2 N5 . 1.951(4) ?
Cu2 N6 . 2.000(4) ?
Cu2 N4 . 2.029(4) ?
Cu2 O16 . 2.249(3) ?
O1 P4 . 1.513(3) ?
O2 P4 . 1.561(3) ?
O2 H2A . 0.84 ?
O3 P4 . 1.514(3) ?
O4 P1 . 1.507(3) ?
O5 P1 . 1.568(3) ?
O5 H5 . 0.84 ?
O6 P1 . 1.506(3) ?
O7 P2 . 1.509(3) ?
O8 P2 . 1.553(3) ?
O8 H8A . 0.84 ?
O9 P2 . 1.497(3) ?
O10 P6 . 1.536(4) ?
O10 H10 . 0.84 ?
O11 P6 . 1.490(4) ?
O12 P6 . 1.539(4) ?
O12 H12A . 0.84 ?
O13 P5 . 1.510(4) ?
O14 P5 . 1.556(4) ?
O14 H14A . 0.84 ?
O15 P5 . 1.505(3) ?
O15 H15A . 0.84 ?
O16 P3 . 1.496(3) ?
O17 P3 . 1.500(3) ?
O18 P3 . 1.570(3) ?
O18 H18A . 0.84 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N3 C1 C2 . . 122.4(4) ?
N3 C1 H1 . . 118.8 ?
C2 C1 H1 . . 118.8 ?
C3 C2 C1 . . 117.1(5) ?
C3 C2 H2 . . 121.4 ?
C1 C2 H2 . . 121.4 ?
C4 C3 C2 . . 121.0(5) ?
C4 C3 H3 . . 119.5 ?
C2 C3 H3 . . 119.5 ?
C3 C4 C5 . . 118.6(4) ?
C3 C4 H4 . . 120.7 ?
C5 C4 H4 . . 120.7 ?
N3 C5 C4 . . 121.4(4) ?
N3 C5 C6 . . 113.2(4) ?
C4 C5 C6 . . 125.4(4) ?
N2 C6 C7 . . 120.0(5) ?
N2 C6 C5 . . 113.4(4) ?
C7 C6 C5 . . 126.6(4) ?
C8 C7 C6 . . 117.7(5) ?
C8 C7 H7 . . 121.1 ?
C6 C7 H7 . . 121.1 ?
C7 C8 C9 . . 121.2(5) ?
C7 C8 H8 . . 119.4 ?
C9 C8 H8 . . 119.4 ?
C8 C9 C10 . . 119.2(5) ?
C8 C9 H9 . . 120.4 ?
C10 C9 H9 . . 120.4 ?
N2 C10 C9 . . 118.8(5) ?
N2 C10 C11 . . 112.3(4) ?
C9 C10 C11 . . 128.9(5) ?
N1 C11 C12 . . 120.4(5) ?
N1 C11 C10 . . 114.4(4) ?
C12 C11 C10 . . 125.1(4) ?
C13 C12 C11 . . 119.8(5) ?
C13 C12 H12 . . 120.1 ?
C11 C12 H12 . . 120.1 ?
C12 C13 C14 . . 119.2(5) ?
C12 C13 H13 . . 120.4 ?
C14 C13 H13 . . 120.4 ?
C13 C14 C15 . . 118.5(5) ?
C13 C14 H14 . . 120.8 ?
C15 C14 H14 . . 120.8 ?
N1 C15 C14 . . 121.8(5) ?
N1 C15 H15 . . 119.1 ?
C14 C15 H15 . . 119.1 ?
C17 C16 C28 . . 119.8(4) ?
C17 C16 P1 . . 124.0(3) ?
C28 C16 P1 . . 115.8(3) ?
C16 C17 C18 . . 121.6(4) ?
C16 C17 H17 . . 119.2 ?
C18 C17 H17 . . 119.2 ?
C19 C18 C17 . . 118.9(4) ?
C19 C18 H18 . . 120.5 ?
C17 C18 H18 . . 120.5 ?
C18 C19 C27 . . 118.9(4) ?
C18 C19 C20 . . 132.3(4) ?
C27 C19 C20 . . 108.7(4) ?
C21 C20 C25 . . 119.5(4) ?
C21 C20 C19 . . 132.0(4) ?
C25 C20 C19 . . 108.5(4) ?
C20 C21 C22 . . 118.6(4) ?
C20 C21 H21 . . 120.7 ?
C22 C21 H21 . . 120.7 ?
C23 C22 C21 . . 122.3(4) ?
C23 C22 H22 . . 118.8 ?
C21 C22 H22 . . 118.8 ?
C22 C23 C24 . . 117.5(4) ?
C22 C23 P2 . . 123.0(3) ?
C24 C23 P2 . . 119.5(3) ?
C25 C24 C23 . . 119.8(4) ?
C25 C24 H24 . . 120.1 ?
C23 C24 H24 . . 120.1 ?
C24 C25 C20 . . 122.1(4) ?
C24 C25 C26 . . 128.9(4) ?
C20 C25 C26 . . 109.0(4) ?
O20 C26 C27 . . 127.9(5) ?
O20 C26 C25 . . 126.6(5) ?
C27 C26 C25 . . 105.3(4) ?
C28 C27 C19 . . 122.4(4) ?
C28 C27 C26 . . 129.0(4) ?
C19 C27 C26 . . 108.4(4) ?
C27 C28 C16 . . 118.3(4) ?
C27 C28 H28 . . 120.8 ?
C16 C28 H28 . . 120.8 ?
N4 C29 C30 . . 122.5(5) ?
N4 C29 H29 . . 118.7 ?
C30 C29 H29 . . 118.7 ?
C29 C30 C31 . . 118.1(5) ?
C29 C30 H30 . . 120.9 ?
C31 C30 H30 . . 120.9 ?
C32 C31 C30 . . 120.3(5) ?
C32 C31 H31 . . 119.8 ?
C30 C31 H31 . . 119.8 ?
C31 C32 C33 . . 118.6(5) ?
C31 C32 H32 . . 120.7 ?
C33 C32 H32 . . 120.7 ?
N4 C33 C32 . . 121.7(5) ?
N4 C33 C34 . . 113.8(5) ?
C32 C33 C34 . . 124.4(5) ?
N5 C34 C35 . . 118.5(6) ?
N5 C34 C33 . . 113.4(5) ?
C35 C34 C33 . . 128.1(6) ?
C34 C35 C36 . . 118.3(7) ?
C34 C35 H35 . . 120.8 ?
C36 C35 H35 . . 120.8 ?
C37 C36 C35 . . 121.0(7) ?
C37 C36 H36 . . 119.5 ?
C35 C36 H36 . . 119.5 ?
C36 C37 C38 . . 120.1(7) ?
C36 C37 H37 . . 120.0 ?
C38 C37 H37 . . 120.0 ?
N5 C38 C37 . . 118.1(7) ?
N5 C38 C39 . . 113.5(5) ?
C37 C38 C39 . . 128.4(7) ?
C40 C39 N6 . . 120.0(7) ?
C40 C39 C38 . . 125.1(7) ?
N6 C39 C38 . . 114.9(5) ?
C41 C40 C39 . . 119.4(8) ?
C41 C40 H40 . . 120.3 ?
C39 C40 H40 . . 120.3 ?
C40 C41 C42 . . 121.5(7) ?
C40 C41 H41 . . 119.2 ?
C42 C41 H41 . . 119.2 ?
C43 C42 C41 . . 115.5(7) ?
C43 C42 H42 . . 122.2 ?
C41 C42 H42 . . 122.2 ?
N6 C43 C42 . . 123.2(7) ?
N6 C43 H43 . . 118.4 ?
C42 C43 H43 . . 118.4 ?
O21 C44 C45 . . 127.9(5) ?
O21 C44 C56 . . 127.1(5) ?
C45 C44 C56 . . 105.0(4) ?
C46 C45 C50 . . 121.5(5) ?
C46 C45 C44 . . 129.7(5) ?
C50 C45 C44 . . 108.6(5) ?
C45 C46 C47 . . 118.9(5) ?
C45 C46 H46 . . 120.6 ?
C47 C46 H46 . . 120.6 ?
C48 C47 C46 . . 118.3(5) ?
C48 C47 P6 . . 120.8(4) ?
C46 C47 P6 . . 121.0(4) ?
C49 C48 C47 . . 122.7(5) ?
C49 C48 H48 . . 118.7 ?
C47 C48 H48 . . 118.7 ?
C48 C49 C50 . . 118.9(5) ?
C48 C49 H49 . . 120.5 ?
C50 C49 H49 . . 120.5 ?
C49 C50 C45 . . 119.6(5) ?
C49 C50 C51 . . 131.8(5) ?
C45 C50 C51 . . 108.5(4) ?
C52 C51 C56 . . 120.0(5) ?
C52 C51 C50 . . 130.7(5) ?
C56 C51 C50 . . 109.3(4) ?
C51 C52 C53 . . 118.7(5) ?
C51 C52 H52 . . 120.6 ?
C53 C52 H52 . . 120.6 ?
C52 C53 C54 . . 121.7(5) ?
C52 C53 H53 . . 119.1 ?
C54 C53 H53 . . 119.1 ?
C53 C54 C55 . . 119.5(5) ?
C53 C54 P5 . . 119.0(4) ?
C55 C54 P5 . . 121.4(4) ?
C54 C55 C56 . . 118.3(4) ?
C54 C55 H55 . . 120.9 ?
C56 C55 H55 . . 120.9 ?
C51 C56 C55 . . 121.6(5) ?
C51 C56 C44 . . 108.5(5) ?
C55 C56 C44 . . 129.8(5) ?
C62 C57 C58 . . 121.9(5) ?
C62 C57 C69 . . 108.7(4) ?
C58 C57 C69 . . 129.3(5) ?
C57 C58 C59 . . 118.3(5) ?
C57 C58 H58 . . 120.8 ?
C59 C58 H58 . . 120.8 ?
C60 C59 C58 . . 119.1(4) ?
C60 C59 P4 . . 119.8(4) ?
C58 C59 P4 . . 121.0(4) ?
C61 C60 C59 . . 121.9(5) ?
C61 C60 H60 . . 119.1 ?
C59 C60 H60 . . 119.1 ?
C62 C61 C60 . . 118.7(5) ?
C62 C61 H61 . . 120.7 ?
C60 C61 H61 . . 120.7 ?
C61 C62 C57 . . 120.1(4) ?
C61 C62 C63 . . 131.5(5) ?
C57 C62 C63 . . 108.4(4) ?
C64 C63 C68 . . 120.8(4) ?
C64 C63 C62 . . 130.7(5) ?
C68 C63 C62 . . 108.5(4) ?
C63 C64 C65 . . 117.9(5) ?
C63 C64 H64 . . 121.0 ?
C65 C64 H64 . . 121.0 ?
C64 C65 C66 . . 121.8(4) ?
C64 C65 H65 . . 119.1 ?
C66 C65 H65 . . 119.1 ?
C67 C66 C65 . . 119.1(4) ?
C67 C66 P3 . . 121.9(4) ?
C65 C66 P3 . . 118.9(4) ?
C68 C67 C66 . . 119.1(4) ?
C68 C67 H67 . . 120.4 ?
C66 C67 H67 . . 120.4 ?
C67 C68 C63 . . 121.1(4) ?
C67 C68 C69 . . 130.1(5) ?
C63 C68 C69 . . 108.8(4) ?
O19 C69 C68 . . 127.7(5) ?
O19 C69 C57 . . 126.9(4) ?
C68 C69 C57 . . 105.4(4) ?
O4 Cu1 N2 . . 153.73(15) ?
O4 Cu1 N1 . . 97.96(14) ?
N2 Cu1 N1 . . 80.16(16) ?
O4 Cu1 N3 . . 100.24(14) ?
N2 Cu1 N3 . . 80.12(16) ?
N1 Cu1 N3 . . 160.24(15) ?
O4 Cu1 O3 . . 100.04(12) ?
N2 Cu1 O3 . . 106.23(13) ?
N1 Cu1 O3 . . 93.64(14) ?
N3 Cu1 O3 . . 90.72(13) ?
O7 Cu2 N5 . . 160.27(16) ?
O7 Cu2 N6 . . 99.97(17) ?
N5 Cu2 N6 . . 80.7(2) ?
O7 Cu2 N4 . . 99.08(14) ?
N5 Cu2 N4 . . 79.49(19) ?
N6 Cu2 N4 . . 160.17(19) ?
O7 Cu2 O16 . . 96.00(12) ?
N5 Cu2 O16 . . 103.57(15) ?
N6 Cu2 O16 . . 95.88(15) ?
N4 Cu2 O16 . . 87.58(14) ?
C15 N1 C11 . . 120.2(4) ?
C15 N1 Cu1 . . 125.3(3) ?
C11 N1 Cu1 . . 114.4(3) ?
C6 N2 C10 . . 123.0(4) ?
C6 N2 Cu1 . . 118.4(3) ?
C10 N2 Cu1 . . 118.6(3) ?
C1 N3 C5 . . 119.4(4) ?
C1 N3 Cu1 . . 126.2(3) ?
C5 N3 Cu1 . . 114.2(3) ?
C29 N4 C33 . . 118.6(4) ?
C29 N4 Cu2 . . 126.4(3) ?
C33 N4 Cu2 . . 114.9(3) ?
C38 N5 C34 . . 123.9(5) ?
C38 N5 Cu2 . . 117.7(5) ?
C34 N5 Cu2 . . 118.2(4) ?
C43 N6 C39 . . 120.4(5) ?
C43 N6 Cu2 . . 126.5(4) ?
C39 N6 Cu2 . . 113.1(4) ?
P4 O2 H2A . . 109.5 ?
P4 O3 Cu1 . . 134.02(17) ?
P1 O4 Cu1 . . 133.3(2) ?
P1 O5 H5 . . 109.5 ?
P2 O7 Cu2 . . 139.5(2) ?
P2 O8 H8A . . 109.5 ?
P6 O10 H10 . . 109.5 ?
P6 O12 H12A . . 109.5 ?
P5 O14 H14A . . 109.5 ?
P5 O15 H15A . . 109.5 ?
P3 O16 Cu2 . . 129.49(18) ?
P3 O18 H18A . . 109.5 ?
O6 P1 O4 . . 115.83(18) ?
O6 P1 O5 . . 106.95(19) ?
O4 P1 O5 . . 111.2(2) ?
O6 P1 C16 . . 110.6(2) ?
O4 P1 C16 . . 104.5(2) ?
O5 P1 C16 . . 107.5(2) ?
O9 P2 O7 . . 116.9(2) ?
O9 P2 O8 . . 108.1(2) ?
O7 P2 O8 . . 111.30(18) ?
O9 P2 C23 . . 108.3(2) ?
O7 P2 C23 . . 105.78(19) ?
O8 P2 C23 . . 105.8(2) ?
O16 P3 O17 . . 113.81(19) ?
O16 P3 O18 . . 109.47(17) ?
O17 P3 O18 . . 109.37(19) ?
O16 P3 C66 . . 108.7(2) ?
O17 P3 C66 . . 109.40(19) ?
O18 P3 C66 . . 105.8(2) ?
O1 P4 O3 . . 115.56(18) ?
O1 P4 O2 . . 109.75(19) ?
O3 P4 O2 . . 108.62(18) ?
O1 P4 C59 . . 107.1(2) ?
O3 P4 C59 . . 109.82(19) ?
O2 P4 C59 . . 105.5(2) ?
O15 P5 O13 . . 116.5(2) ?
O15 P5 O14 . . 108.4(2) ?
O13 P5 O14 . . 109.9(2) ?
O15 P5 C54 . . 106.1(2) ?
O13 P5 C54 . . 109.3(2) ?
O14 P5 C54 . . 106.2(2) ?
O11 P6 O10 . . 117.3(3) ?
O11 P6 O12 . . 110.4(3) ?
O10 P6 O12 . . 103.8(3) ?
O11 P6 C47 . . 108.7(3) ?
O10 P6 C47 . . 108.9(2) ?
O12 P6 C47 . . 107.2(3) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N3 C1 C2 C3 . . . . -0.8(7) ?
C1 C2 C3 C4 . . . . 3.5(8) ?
C2 C3 C4 C5 . . . . -3.2(8) ?
C3 C4 C5 N3 . . . . 0.0(7) ?
C3 C4 C5 C6 . . . . 178.2(5) ?
N3 C5 C6 N2 . . . . -7.4(6) ?
C4 C5 C6 N2 . . . . 174.4(5) ?
N3 C5 C6 C7 . . . . 171.5(5) ?
C4 C5 C6 C7 . . . . -6.8(8) ?
N2 C6 C7 C8 . . . . -0.3(7) ?
C5 C6 C7 C8 . . . . -179.1(5) ?
C6 C7 C8 C9 . . . . -0.8(8) ?
C7 C8 C9 C10 . . . . 0.5(8) ?
C8 C9 C10 N2 . . . . 0.9(7) ?
C8 C9 C10 C11 . . . . -180.0(5) ?
N2 C10 C11 N1 . . . . 1.2(6) ?
C9 C10 C11 N1 . . . . -177.9(5) ?
N2 C10 C11 C12 . . . . -180.0(5) ?
C9 C10 C11 C12 . . . . 0.9(8) ?
N1 C11 C12 C13 . . . . 0.0(7) ?
C10 C11 C12 C13 . . . . -178.8(5) ?
C11 C12 C13 C14 . . . . 2.0(8) ?
C12 C13 C14 C15 . . . . -2.2(8) ?
C13 C14 C15 N1 . . . . 0.6(8) ?
C28 C16 C17 C18 . . . . -1.0(7) ?
P1 C16 C17 C18 . . . . -173.9(4) ?
C16 C17 C18 C19 . . . . 2.2(7) ?
C17 C18 C19 C27 . . . . -0.9(7) ?
C17 C18 C19 C20 . . . . 175.4(5) ?
C18 C19 C20 C21 . . . . 3.7(9) ?
C27 C19 C20 C21 . . . . -179.7(5) ?
C18 C19 C20 C25 . . . . -176.0(5) ?
C27 C19 C20 C25 . . . . 0.6(6) ?
C25 C20 C21 C22 . . . . 1.6(7) ?
C19 C20 C21 C22 . . . . -178.1(5) ?
C20 C21 C22 C23 . . . . -1.6(7) ?
C21 C22 C23 C24 . . . . -0.8(7) ?
C21 C22 C23 P2 . . . . 178.9(4) ?
C22 C23 C24 C25 . . . . 3.3(7) ?
P2 C23 C24 C25 . . . . -176.4(4) ?
C23 C24 C25 C20 . . . . -3.4(8) ?
C23 C24 C25 C26 . . . . 175.4(5) ?
C21 C20 C25 C24 . . . . 0.9(8) ?
C19 C20 C25 C24 . . . . -179.4(5) ?
C21 C20 C25 C26 . . . . -178.2(4) ?
C19 C20 C25 C26 . . . . 1.6(6) ?
C24 C25 C26 O20 . . . . -6.7(9) ?
C20 C25 C26 O20 . . . . 172.3(5) ?
C24 C25 C26 C27 . . . . 178.0(5) ?
C20 C25 C26 C27 . . . . -3.0(6) ?
C18 C19 C27 C28 . . . . -1.8(7) ?
C20 C19 C27 C28 . . . . -178.9(4) ?
C18 C19 C27 C26 . . . . 174.6(4) ?
C20 C19 C27 C26 . . . . -2.5(6) ?
O20 C26 C27 C28 . . . . 4.2(9) ?
C25 C26 C27 C28 . . . . 179.4(5) ?
O20 C26 C27 C19 . . . . -171.8(5) ?
C25 C26 C27 C19 . . . . 3.4(6) ?
C19 C27 C28 C16 . . . . 3.0(7) ?
C26 C27 C28 C16 . . . . -172.5(5) ?
C17 C16 C28 C27 . . . . -1.6(7) ?
P1 C16 C28 C27 . . . . 171.8(4) ?
N4 C29 C30 C31 . . . . -0.6(8) ?
C29 C30 C31 C32 . . . . -1.4(8) ?
C30 C31 C32 C33 . . . . 1.9(8) ?
C31 C32 C33 N4 . . . . -0.4(8) ?
C31 C32 C33 C34 . . . . -179.7(5) ?
N4 C33 C34 N5 . . . . -3.1(7) ?
C32 C33 C34 N5 . . . . 176.2(5) ?
N4 C33 C34 C35 . . . . 177.8(5) ?
C32 C33 C34 C35 . . . . -2.9(9) ?
N5 C34 C35 C36 . . . . -0.4(9) ?
C33 C34 C35 C36 . . . . 178.6(6) ?
C34 C35 C36 C37 . . . . 3.0(11) ?
C35 C36 C37 C38 . . . . -3.6(11) ?
C36 C37 C38 N5 . . . . 1.6(10) ?
C36 C37 C38 C39 . . . . -179.7(7) ?
N5 C38 C39 C40 . . . . -177.6(5) ?
C37 C38 C39 C40 . . . . 3.6(10) ?
N5 C38 C39 N6 . . . . 2.9(7) ?
C37 C38 C39 N6 . . . . -175.9(5) ?
N6 C39 C40 C41 . . . . -1.7(9) ?
C38 C39 C40 C41 . . . . 178.9(6) ?
C39 C40 C41 C42 . . . . 0.2(11) ?
C40 C41 C42 C43 . . . . 0.8(10) ?
C41 C42 C43 N6 . . . . -0.4(9) ?
O21 C44 C45 C46 . . . . 7.7(10) ?
C56 C44 C45 C46 . . . . -172.8(5) ?
O21 C44 C45 C50 . . . . -176.7(6) ?
C56 C44 C45 C50 . . . . 2.8(6) ?
C50 C45 C46 C47 . . . . 3.3(8) ?
C44 C45 C46 C47 . . . . 178.4(5) ?
C45 C46 C47 C48 . . . . -2.5(8) ?
C45 C46 C47 P6 . . . . 179.3(4) ?
C46 C47 C48 C49 . . . . 1.1(8) ?
P6 C47 C48 C49 . . . . 179.4(4) ?
C47 C48 C49 C50 . . . . -0.6(8) ?
C48 C49 C50 C45 . . . . 1.3(8) ?
C48 C49 C50 C51 . . . . -175.1(5) ?
C46 C45 C50 C49 . . . . -2.8(8) ?
C44 C45 C50 C49 . . . . -178.7(5) ?
C46 C45 C50 C51 . . . . 174.4(5) ?
C44 C45 C50 C51 . . . . -1.6(6) ?
C49 C50 C51 C52 . . . . -2.9(9) ?
C45 C50 C51 C52 . . . . -179.5(5) ?
C49 C50 C51 C56 . . . . 176.3(5) ?
C45 C50 C51 C56 . . . . -0.3(6) ?
C56 C51 C52 C53 . . . . -3.5(7) ?
C50 C51 C52 C53 . . . . 175.6(5) ?
C51 C52 C53 C54 . . . . 1.2(8) ?
C52 C53 C54 C55 . . . . 1.4(8) ?
C52 C53 C54 P5 . . . . -176.4(4) ?
C53 C54 C55 C56 . . . . -1.5(7) ?
P5 C54 C55 C56 . . . . 176.2(4) ?
C52 C51 C56 C55 . . . . 3.5(7) ?
C50 C51 C56 C55 . . . . -175.8(5) ?
C52 C51 C56 C44 . . . . -178.6(5) ?
C50 C51 C56 C44 . . . . 2.1(6) ?
C54 C55 C56 C51 . . . . -0.9(7) ?
C54 C55 C56 C44 . . . . -178.3(5) ?
O21 C44 C56 C51 . . . . 176.5(6) ?
C45 C44 C56 C51 . . . . -3.0(6) ?
O21 C44 C56 C55 . . . . -5.8(10) ?
C45 C44 C56 C55 . . . . 174.7(5) ?
C62 C57 C58 C59 . . . . -2.0(7) ?
C69 C57 C58 C59 . . . . -179.3(4) ?
C57 C58 C59 C60 . . . . 0.2(6) ?
C57 C58 C59 P4 . . . . -178.3(3) ?
C58 C59 C60 C61 . . . . 1.5(7) ?
P4 C59 C60 C61 . . . . 179.9(3) ?
C59 C60 C61 C62 . . . . -1.2(7) ?
C60 C61 C62 C57 . . . . -0.6(7) ?
C60 C61 C62 C63 . . . . -178.2(4) ?
C58 C57 C62 C61 . . . . 2.3(7) ?
C69 C57 C62 C61 . . . . -179.9(4) ?
C58 C57 C62 C63 . . . . -179.7(4) ?
C69 C57 C62 C63 . . . . -1.9(5) ?
C61 C62 C63 C64 . . . . -4.0(9) ?
C57 C62 C63 C64 . . . . 178.2(5) ?
C61 C62 C63 C68 . . . . 176.9(5) ?
C57 C62 C63 C68 . . . . -0.8(5) ?
C68 C63 C64 C65 . . . . -2.0(7) ?
C62 C63 C64 C65 . . . . 179.0(4) ?
C63 C64 C65 C66 . . . . -0.8(7) ?
C64 C65 C66 C67 . . . . 3.1(7) ?
C64 C65 C66 P3 . . . . -174.3(4) ?
C65 C66 C67 C68 . . . . -2.4(6) ?
P3 C66 C67 C68 . . . . 174.9(3) ?
C66 C67 C68 C63 . . . . -0.5(6) ?
C66 C67 C68 C69 . . . . 177.9(4) ?
C64 C63 C68 C67 . . . . 2.7(7) ?
C62 C63 C68 C67 . . . . -178.1(4) ?
C64 C63 C68 C69 . . . . -176.0(4) ?
C62 C63 C68 C69 . . . . 3.2(5) ?
C67 C68 C69 O19 . . . . -2.0(8) ?
C63 C68 C69 O19 . . . . 176.5(5) ?
C67 C68 C69 C57 . . . . 177.2(4) ?
C63 C68 C69 C57 . . . . -4.2(5) ?
C62 C57 C69 O19 . . . . -177.0(5) ?
C58 C57 C69 O19 . . . . 0.6(8) ?
C62 C57 C69 C68 . . . . 3.7(5) ?
C58 C57 C69 C68 . . . . -178.7(4) ?
C14 C15 N1 C11 . . . . 1.4(7) ?
C14 C15 N1 Cu1 . . . . 177.7(4) ?
C12 C11 N1 C15 . . . . -1.7(7) ?
C10 C11 N1 C15 . . . . 177.2(4) ?
C12 C11 N1 Cu1 . . . . -178.4(4) ?
C10 C11 N1 Cu1 . . . . 0.5(5) ?
O4 Cu1 N1 C15 . . . . 28.6(4) ?
N2 Cu1 N1 C15 . . . . -177.9(4) ?
N3 Cu1 N1 C15 . . . . -174.4(4) ?
O3 Cu1 N1 C15 . . . . -72.1(4) ?
O4 Cu1 N1 C11 . . . . -154.9(3) ?
N2 Cu1 N1 C11 . . . . -1.4(3) ?
N3 Cu1 N1 C11 . . . . 2.1(7) ?
O3 Cu1 N1 C11 . . . . 104.4(3) ?
C7 C6 N2 C10 . . . . 1.8(7) ?
C5 C6 N2 C10 . . . . -179.2(4) ?
C7 C6 N2 Cu1 . . . . -177.0(4) ?
C5 C6 N2 Cu1 . . . . 1.9(5) ?
C9 C10 N2 C6 . . . . -2.1(7) ?
C11 C10 N2 C6 . . . . 178.6(4) ?
C9 C10 N2 Cu1 . . . . 176.7(3) ?
C11 C10 N2 Cu1 . . . . -2.5(5) ?
O4 Cu1 N2 C6 . . . . -90.8(5) ?
N1 Cu1 N2 C6 . . . . -178.9(4) ?
N3 Cu1 N2 C6 . . . . 2.3(3) ?
O3 Cu1 N2 C6 . . . . 90.2(3) ?
O4 Cu1 N2 C10 . . . . 90.3(5) ?
N1 Cu1 N2 C10 . . . . 2.2(3) ?
N3 Cu1 N2 C10 . . . . -176.6(4) ?
O3 Cu1 N2 C10 . . . . -88.7(3) ?
C2 C1 N3 C5 . . . . -2.3(7) ?
C2 C1 N3 Cu1 . . . . 172.2(3) ?
C4 C5 N3 C1 . . . . 2.7(7) ?
C6 C5 N3 C1 . . . . -175.7(4) ?
C4 C5 N3 Cu1 . . . . -172.5(4) ?
C6 C5 N3 Cu1 . . . . 9.2(5) ?
O4 Cu1 N3 C1 . . . . -28.0(4) ?
N2 Cu1 N3 C1 . . . . 178.7(4) ?
N1 Cu1 N3 C1 . . . . 175.2(4) ?
O3 Cu1 N3 C1 . . . . 72.4(4) ?
O4 Cu1 N3 C5 . . . . 146.8(3) ?
N2 Cu1 N3 C5 . . . . -6.5(3) ?
N1 Cu1 N3 C5 . . . . -10.0(7) ?
O3 Cu1 N3 C5 . . . . -112.9(3) ?
C30 C29 N4 C33 . . . . 2.1(7) ?
C30 C29 N4 Cu2 . . . . 179.8(4) ?
C32 C33 N4 C29 . . . . -1.6(7) ?
C34 C33 N4 C29 . . . . 177.7(4) ?
C32 C33 N4 Cu2 . . . . -179.5(4) ?
C34 C33 N4 Cu2 . . . . -0.2(5) ?
O7 Cu2 N4 C29 . . . . 24.5(4) ?
N5 Cu2 N4 C29 . . . . -175.5(4) ?
N6 Cu2 N4 C29 . . . . -171.9(5) ?
O16 Cu2 N4 C29 . . . . -71.2(4) ?
O7 Cu2 N4 C33 . . . . -157.8(3) ?
N5 Cu2 N4 C33 . . . . 2.2(3) ?
N6 Cu2 N4 C33 . . . . 5.8(7) ?
O16 Cu2 N4 C33 . . . . 106.5(3) ?
C37 C38 N5 C34 . . . . 1.0(8) ?
C39 C38 N5 C34 . . . . -177.9(5) ?
C37 C38 N5 Cu2 . . . . 175.1(4) ?
C39 C38 N5 Cu2 . . . . -3.8(6) ?
C35 C34 N5 C38 . . . . -1.6(8) ?
C33 C34 N5 C38 . . . . 179.2(5) ?
C35 C34 N5 Cu2 . . . . -175.7(4) ?
C33 C34 N5 Cu2 . . . . 5.2(6) ?
O7 Cu2 N5 C38 . . . . -91.0(7) ?
N6 Cu2 N5 C38 . . . . 2.7(4) ?
N4 Cu2 N5 C38 . . . . -178.6(4) ?
O16 Cu2 N5 C38 . . . . 96.5(4) ?
O7 Cu2 N5 C34 . . . . 83.5(7) ?
N6 Cu2 N5 C34 . . . . 177.1(4) ?
N4 Cu2 N5 C34 . . . . -4.1(4) ?
O16 Cu2 N5 C34 . . . . -89.0(4) ?
C42 C43 N6 C39 . . . . -1.1(8) ?
C42 C43 N6 Cu2 . . . . -178.3(4) ?
C40 C39 N6 C43 . . . . 2.1(8) ?
C38 C39 N6 C43 . . . . -178.4(5) ?
C40 C39 N6 Cu2 . . . . 179.7(4) ?
C38 C39 N6 Cu2 . . . . -0.8(6) ?
O7 Cu2 N6 C43 . . . . -23.5(5) ?
N5 Cu2 N6 C43 . . . . 176.5(5) ?
N4 Cu2 N6 C43 . . . . 172.9(4) ?
O16 Cu2 N6 C43 . . . . 73.7(5) ?
O7 Cu2 N6 C39 . . . . 159.1(3) ?
N5 Cu2 N6 C39 . . . . -0.9(4) ?
N4 Cu2 N6 C39 . . . . -4.5(7) ?
O16 Cu2 N6 C39 . . . . -103.8(4) ?
O4 Cu1 O3 P4 . . . . -16.7(3) ?
N2 Cu1 O3 P4 . . . . 162.9(3) ?
N1 Cu1 O3 P4 . . . . 82.1(3) ?
N3 Cu1 O3 P4 . . . . -117.2(3) ?
N2 Cu1 O4 P1 . . . . -0.9(5) ?
N1 Cu1 O4 P1 . . . . 83.0(3) ?
N3 Cu1 O4 P1 . . . . -89.3(3) ?
O3 Cu1 O4 P1 . . . . 178.1(3) ?
N5 Cu2 O7 P2 . . . . 30.4(7) ?
N6 Cu2 O7 P2 . . . . -59.9(3) ?
N4 Cu2 O7 P2 . . . . 114.6(3) ?
O16 Cu2 O7 P2 . . . . -156.9(3) ?
O7 Cu2 O16 P3 . . . . 27.8(2) ?
N5 Cu2 O16 P3 . . . . -154.7(3) ?
N6 Cu2 O16 P3 . . . . -72.9(3) ?
N4 Cu2 O16 P3 . . . . 126.7(2) ?
Cu1 O4 P1 O6 . . . . 14.8(3) ?
Cu1 O4 P1 O5 . . . . -107.6(3) ?
Cu1 O4 P1 C16 . . . . 136.7(3) ?
C17 C16 P1 O6 . . . . -121.9(4) ?
C28 C16 P1 O6 . . . . 65.0(4) ?
C17 C16 P1 O4 . . . . 112.8(4) ?
C28 C16 P1 O4 . . . . -60.4(4) ?
C17 C16 P1 O5 . . . . -5.5(5) ?
C28 C16 P1 O5 . . . . -178.7(3) ?
Cu2 O7 P2 O9 . . . . 95.3(3) ?
Cu2 O7 P2 O8 . . . . -29.6(4) ?
Cu2 O7 P2 C23 . . . . -144.1(3) ?
C22 C23 P2 O9 . . . . -12.9(5) ?
C24 C23 P2 O9 . . . . 166.9(4) ?
C22 C23 P2 O7 . . . . -139.0(4) ?
C24 C23 P2 O7 . . . . 40.8(4) ?
C22 C23 P2 O8 . . . . 102.8(4) ?
C24 C23 P2 O8 . . . . -77.4(4) ?
Cu2 O16 P3 O17 . . . . 37.7(3) ?
Cu2 O16 P3 O18 . . . . 160.5(2) ?
Cu2 O16 P3 C66 . . . . -84.5(3) ?
C67 C66 P3 O16 . . . . -90.6(4) ?
C65 C66 P3 O16 . . . . 86.7(4) ?
C67 C66 P3 O17 . . . . 144.6(4) ?
C65 C66 P3 O17 . . . . -38.2(4) ?
C67 C66 P3 O18 . . . . 26.9(4) ?
C65 C66 P3 O18 . . . . -155.9(4) ?
Cu1 O3 P4 O1 . . . . -40.1(3) ?
Cu1 O3 P4 O2 . . . . -163.9(2) ?
Cu1 O3 P4 C59 . . . . 81.2(3) ?
C60 C59 P4 O1 . . . . 42.9(4) ?
C58 C59 P4 O1 . . . . -138.6(4) ?
C60 C59 P4 O3 . . . . -83.3(4) ?
C58 C59 P4 O3 . . . . 95.2(4) ?
C60 C59 P4 O2 . . . . 159.8(3) ?
C58 C59 P4 O2 . . . . -21.7(4) ?
C53 C54 P5 O15 . . . . -166.0(4) ?
C55 C54 P5 O15 . . . . 16.3(5) ?
C53 C54 P5 O13 . . . . -39.6(5) ?
C55 C54 P5 O13 . . . . 142.7(4) ?
C53 C54 P5 O14 . . . . 78.8(4) ?
C55 C54 P5 O14 . . . . -98.9(4) ?
C48 C47 P6 O11 . . . . -169.5(4) ?
C46 C47 P6 O11 . . . . 8.7(5) ?
C48 C47 P6 O10 . . . . -40.6(5) ?
C46 C47 P6 O10 . . . . 137.6(4) ?
C48 C47 P6 O12 . . . . 71.1(5) ?
C46 C47 P6 O12 . . . . -110.7(5) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C2 H2 O20 . 0.95 2.54 3.285(6) 135.1 ?
C4 H4 O15 1_545 0.95 2.32 3.268(6) 174.5 ?
C12 H12 O6 2_667 0.95 2.50 3.443(6) 173.2 ?
C35 H35 O11 1_545 0.95 2.62 3.555(9) 169.3 ?
C37 H37 O10 2_565 0.95 2.60 3.370(7) 137.9 ?
C43 H43 O17 . 0.95 2.65 3.179(7) 115.5 ?
C65 H65 O7 . 0.95 2.59 3.197(6) 122.2 ?
O2 H2A O16 2_566 0.84 1.84 2.630(4) 156.8 ?
O8 H8A O6 2_666 0.84 1.73 2.529(4) 156.9 ?
O10 H10 O17 . 0.84 1.86 2.392(6) 120.2 ?
O12 H12A O13 2_576 0.84 1.83 2.511(6) 137.8 ?
O14 H14A O1 . 0.84 1.82 2.575(5) 148.2 ?
O15 H15A O22 1_565 0.84 1.77 2.477(6) 140.1 ?
O18 H18A O3 2_566 0.84 1.76 2.586(4) 166.9 ?

# SQUEEZE RESULTS (Version = 100215)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.498 1.000 1.498 603 232 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
