# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_shelx

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H48 Cl4 Cu4 N2 O8 P2'
_chemical_formula_weight         1070.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_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                   10.255(2)
_cell_length_b                   11.959(2)
_cell_length_c                   19.404(4)
_cell_angle_alpha                76.30(3)
_cell_angle_beta                 85.99(3)
_cell_angle_gamma                70.33(3)
_cell_volume                     2177.1(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    21524
_cell_measurement_theta_min      7.1
_cell_measurement_theta_max      58.8

_exptl_crystal_description       platelet
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_F_000             1088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.294
_shelx_estimated_absorpt_T_min   0.393
_shelx_estimated_absorpt_T_max   0.803
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.4050
_exptl_absorpt_correction_T_max  0.8472
_exptl_absorpt_process_details   'face indexed'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21524
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.552
_diffrn_reflns_theta_max         29.224
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measured_fraction_theta_full 0.941
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_Laue_measured_fraction_full 0.941
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_point_group_measured_fraction_full 0.941
_reflns_number_total             11152
_reflns_number_gt                8936
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1072P)²+0.2403P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11152
_refine_ls_number_parameters     497
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.1173
_refine_ls_wR_factor_gt          0.1022
_refine_ls_goodness_of_fit_ref   0.798
_refine_ls_restrained_S_all      0.798
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Cu1 Cu 0.70967(3) 0.37130(3) 0.25649(2) 0.02483(8) Uani 1 1 d . . . . .
Cu2 Cu 0.52761(3) 0.56880(2) 0.27774(2) 0.02184(8) Uani 1 1 d . . . . .
Cu3 Cu 0.36786(3) 0.49151(3) 0.21155(2) 0.02471(8) Uani 1 1 d . . . . .
Cu4 Cu 0.49001(3) 0.28315(3) 0.29266(2) 0.02501(8) Uani 1 1 d . . . . .
P1 P 0.57363(7) 0.44808(5) 0.16138(3) 0.02253(12) Uani 1 1 d . . . . .
P2 P 0.48010(6) 0.41939(5) 0.35443(3) 0.01940(11) Uani 1 1 d . . . . .
O1 O 0.8408(2) 0.45075(17) 0.27574(12) 0.0323(4) Uani 1 1 d . . . . .
O2 O 0.68266(19) 0.63362(16) 0.26879(11) 0.0276(4) Uani 1 1 d . . . . .
O3 O 0.3788(2) 0.72732(16) 0.25231(12) 0.0326(4) Uani 1 1 d . . . . .
O4 O 0.2395(2) 0.65809(17) 0.20458(12) 0.0342(4) Uani 1 1 d . . . . .
O5 O 0.2262(2) 0.41898(17) 0.20222(11) 0.0289(4) Uani 1 1 d . . . . .
O6 O 0.3524(2) 0.23038(17) 0.25558(12) 0.0337(4) Uani 1 1 d . . . . .
O7 O 0.6430(2) 0.12581(16) 0.30573(13) 0.0346(4) Uani 1 1 d . . . . .
O8 O 0.8144(2) 0.20229(16) 0.30082(12) 0.0326(4) Uani 1 1 d . . . . .
N1 N 0.6799(2) 0.38497(18) 0.04565(11) 0.0211(4) Uani 1 1 d . . . . .
N2 N 0.5254(2) 0.33687(16) 0.48966(10) 0.0180(3) Uani 1 1 d . . . . .
C1 C 0.6006(2) 0.5616(2) 0.08964(12) 0.0210(4) Uani 1 1 d . . . . .
C2 C 0.5685(3) 0.6868(2) 0.08384(14) 0.0272(5) Uani 1 1 d . . . . .
H2 H 0.5330 0.7219 0.1232 0.033 Uiso 1 1 calc R U . . .
C3 C 0.5894(3) 0.7585(2) 0.01987(16) 0.0320(6) Uani 1 1 d . . . . .
H3 H 0.5681 0.8436 0.0152 0.038 Uiso 1 1 calc R U . . .
C4 C 0.6414(3) 0.7069(2) -0.03793(15) 0.0321(5) Uani 1 1 d . . . . .
H4 H 0.6528 0.7583 -0.0818 0.038 Uiso 1 1 calc R U . . .
C5 C 0.6768(3) 0.5833(2) -0.03308(13) 0.0253(5) Uani 1 1 d . . . . .
H5 H 0.7143 0.5486 -0.0724 0.030 Uiso 1 1 calc R U . . .
C6 C 0.6554(2) 0.5113(2) 0.03153(12) 0.0205(4) Uani 1 1 d . . . . .
C7 C 0.6384(3) 0.3409(2) 0.10996(13) 0.0233(4) Uani 1 1 d . . . . .
H7 H 0.6438 0.2580 0.1262 0.028 Uiso 1 1 calc R U . . .
C8 C 0.7506(3) 0.3080(2) -0.00360(14) 0.0254(5) Uani 1 1 d . . . . .
H8A H 0.7294 0.3572 -0.0527 0.030 Uiso 1 1 calc R U . . .
H8B H 0.7127 0.2404 0.0024 0.030 Uiso 1 1 calc R U . . .
C9 C 0.9096(3) 0.2534(2) 0.00623(16) 0.0298(5) Uani 1 1 d . . . . .
C10 C 0.9752(3) 0.3531(3) -0.0060(2) 0.0466(8) Uani 1 1 d . . . . .
H10A H 0.9437 0.4006 0.0304 0.070 Uiso 1 1 calc R U . . .
H10B H 0.9479 0.4069 -0.0530 0.070 Uiso 1 1 calc R U . . .
H10C H 1.0762 0.3161 -0.0033 0.070 Uiso 1 1 calc R U . . .
C11 C 0.9613(4) 0.1781(3) -0.0495(2) 0.0491(8) Uani 1 1 d . . . . .
H11A H 1.0617 0.1382 -0.0444 0.074 Uiso 1 1 calc R U . . .
H11B H 0.9393 0.2317 -0.0970 0.074 Uiso 1 1 calc R U . . .
H11C H 0.9160 0.1162 -0.0431 0.074 Uiso 1 1 calc R U . . .
C12 C 0.9482(3) 0.1713(3) 0.08009(18) 0.0396(6) Uani 1 1 d . . . . .
H12A H 0.9044 0.1081 0.0880 0.059 Uiso 1 1 calc R U . . .
H12B H 0.9160 0.2203 0.1158 0.059 Uiso 1 1 calc R U . . .
H12C H 1.0490 0.1329 0.0840 0.059 Uiso 1 1 calc R U . . .
C13 C 0.3443(2) 0.47120(19) 0.41405(12) 0.0193(4) Uani 1 1 d . . . . .
C14 C 0.2107(3) 0.5557(2) 0.40004(14) 0.0250(5) Uani 1 1 d . . . . .
H14 H 0.1797 0.5938 0.3526 0.030 Uiso 1 1 calc R U . . .
C15 C 0.1252(3) 0.5828(2) 0.45587(16) 0.0290(5) Uani 1 1 d . . . . .
H15 H 0.0344 0.6400 0.4467 0.035 Uiso 1 1 calc R U . . .
C16 C 0.1697(3) 0.5275(2) 0.52600(16) 0.0298(5) Uani 1 1 d . . . . .
H16 H 0.1084 0.5469 0.5637 0.036 Uiso 1 1 calc R U . . .
C17 C 0.3014(3) 0.4450(2) 0.54126(14) 0.0250(5) Uani 1 1 d . . . . .
H17 H 0.3322 0.4086 0.5889 0.030 Uiso 1 1 calc R U . . .
C18 C 0.3885(2) 0.41667(18) 0.48448(12) 0.0181(4) Uani 1 1 d . . . . .
C19 C 0.5868(2) 0.33229(19) 0.42704(12) 0.0193(4) Uani 1 1 d . . . . .
H19 H 0.6810 0.2853 0.4225 0.023 Uiso 1 1 calc R U . . .
C20 C 0.5963(3) 0.2606(2) 0.55640(12) 0.0211(4) Uani 1 1 d . . . . .
H20A H 0.5589 0.3034 0.5950 0.025 Uiso 1 1 calc R U . . .
H20B H 0.6960 0.2512 0.5520 0.025 Uiso 1 1 calc R U . . .
C21 C 0.5812(2) 0.1329(2) 0.57721(12) 0.0213(4) Uani 1 1 d . . . . .
C22 C 0.4310(3) 0.1402(2) 0.59412(16) 0.0296(5) Uani 1 1 d . . . . .
H22A H 0.4267 0.0579 0.6127 0.044 Uiso 1 1 calc R U . . .
H22B H 0.3744 0.1786 0.5508 0.044 Uiso 1 1 calc R U . . .
H22C H 0.3957 0.1890 0.6297 0.044 Uiso 1 1 calc R U . . .
C23 C 0.6710(3) 0.0664(2) 0.64367(15) 0.0313(5) Uani 1 1 d . . . . .
H23A H 0.6633 -0.0151 0.6606 0.047 Uiso 1 1 calc R U . . .
H23B H 0.6395 0.1125 0.6807 0.047 Uiso 1 1 calc R U . . .
H23C H 0.7677 0.0590 0.6324 0.047 Uiso 1 1 calc R U . . .
C24 C 0.6342(3) 0.0641(2) 0.51828(15) 0.0291(5) Uani 1 1 d . . . . .
H24A H 0.7262 0.0684 0.5037 0.044 Uiso 1 1 calc R U . . .
H24B H 0.5703 0.1013 0.4776 0.044 Uiso 1 1 calc R U . . .
H24C H 0.6402 -0.0214 0.5358 0.044 Uiso 1 1 calc R U . . .
C25 C 0.8060(3) 0.5640(2) 0.27073(15) 0.0276(5) Uani 1 1 d . . . . .
C26 C 0.9205(4) 0.6169(3) 0.2690(3) 0.0515(10) Uani 1 1 d . . . . .
H26A H 0.9021 0.6907 0.2309 0.077 Uiso 1 1 calc R U . . .
H26B H 1.0089 0.5570 0.2605 0.077 Uiso 1 1 calc R U . . .
H26C H 0.9251 0.6375 0.3146 0.077 Uiso 1 1 calc R U . . .
C27 C 0.2669(3) 0.7397(2) 0.22465(15) 0.0285(5) Uani 1 1 d . . . . .
C28 C 0.1544(4) 0.8626(3) 0.2145(2) 0.0487(9) Uani 1 1 d . . . . .
H28A H 0.1536 0.9074 0.1651 0.073 Uiso 1 1 calc R U . . .
H28B H 0.1722 0.9089 0.2460 0.073 Uiso 1 1 calc R U . . .
H28C H 0.0645 0.8510 0.2257 0.073 Uiso 1 1 calc R U . . .
C29 C 0.2468(3) 0.3067(2) 0.22197(13) 0.0247(4) Uani 1 1 d . . . . .
C30 C 0.1367(3) 0.2613(3) 0.20266(17) 0.0346(6) Uani 1 1 d . . . . .
H30A H 0.0497 0.2979 0.2256 0.052 Uiso 1 1 calc R U . . .
H30B H 0.1660 0.1723 0.2188 0.052 Uiso 1 1 calc R U . . .
H30C H 0.1231 0.2842 0.1511 0.052 Uiso 1 1 calc R U . . .
C31 C 0.7671(3) 0.1156(2) 0.31308(15) 0.0277(5) Uani 1 1 d . . . . .
C32 C 0.8664(3) -0.0117(2) 0.3401(2) 0.0403(7) Uani 1 1 d . . . . .
H32A H 0.9617 -0.0121 0.3313 0.060 Uiso 1 1 calc R U . . .
H32B H 0.8483 -0.0677 0.3154 0.060 Uiso 1 1 calc R U . . .
H32C H 0.8535 -0.0380 0.3912 0.060 Uiso 1 1 calc R U . . .
C33 C 0.5678(5) 0.9520(3) 0.2013(2) 0.0524(9) Uani 1 1 d . . . . .
H33A H 0.5377 1.0068 0.2346 0.063 Uiso 1 1 calc R U . . .
H33B H 0.5894 0.8670 0.2292 0.063 Uiso 1 1 calc R U . . .
Cl1 Cl 0.71647(17) 0.97037(15) 0.15752(10) 0.0903(5) Uani 1 1 d . . . . .
Cl2 Cl 0.43187(14) 0.98530(8) 0.14047(6) 0.0638(3) Uani 1 1 d . . . . .
C34 C 0.0516(3) 0.2217(2) 0.38806(16) 0.0329(6) Uani 1 1 d . . . . .
H34A H 0.1015 0.1619 0.3596 0.039 Uiso 1 1 calc R U . . .
H34B H -0.0240 0.2861 0.3582 0.039 Uiso 1 1 calc R U . . .
Cl3 Cl -0.01965(8) 0.14843(7) 0.46276(5) 0.04092(17) Uani 1 1 d . . . . .
Cl4 Cl 0.16593(8) 0.28704(7) 0.41163(5) 0.04511(19) 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
Cu1 O8 1.955(2) . ?
Cu1 O1 1.988(2) . ?
Cu1 P1 2.2115(11) . ?
Cu2 O3 1.970(2) . ?
Cu2 O2 1.9714(18) . ?
Cu2 P2 2.2068(10) . ?
Cu3 O4 1.963(2) . ?
Cu3 O5 1.9631(19) . ?
Cu3 P1 2.2101(10) . ?
Cu4 O6 1.966(2) . ?
Cu4 O7 1.977(2) . ?
Cu4 P2 2.2131(9) . ?
P1 C7 1.738(3) . ?
P1 C1 1.778(2) . ?
P2 C19 1.738(3) . ?
P2 C13 1.788(2) . ?
O1 C25 1.260(3) . ?
O2 C25 1.256(3) . ?
O3 C27 1.249(3) . ?
O4 C27 1.251(3) . ?
O5 C29 1.253(3) . ?
O6 C29 1.258(3) . ?
O7 C31 1.252(3) . ?
O8 C31 1.254(3) . ?
N1 C7 1.335(3) . ?
N1 C6 1.406(3) . ?
N1 C8 1.468(3) . ?
N2 C19 1.333(3) . ?
N2 C18 1.401(3) . ?
N2 C20 1.471(3) . ?
C1 C6 1.398(3) . ?
C1 C2 1.400(3) . ?
C2 C3 1.380(3) . ?
C3 C4 1.395(4) . ?
C4 C5 1.380(4) . ?
C5 C6 1.392(3) . ?
C8 C9 1.545(4) . ?
C9 C10 1.522(4) . ?
C9 C11 1.523(4) . ?
C9 C12 1.525(4) . ?
C13 C14 1.400(3) . ?
C13 C18 1.402(3) . ?
C14 C15 1.375(4) . ?
C15 C16 1.398(4) . ?
C16 C17 1.381(4) . ?
C17 C18 1.401(3) . ?
C20 C21 1.543(3) . ?
C21 C23 1.527(3) . ?
C21 C24 1.528(4) . ?
C21 C22 1.529(4) . ?
C25 C26 1.505(4) . ?
C27 C28 1.511(4) . ?
C29 C30 1.509(3) . ?
C31 C32 1.511(4) . ?
C33 Cl1 1.746(4) . ?
C33 Cl2 1.768(5) . ?
C34 Cl4 1.747(3) . ?
C34 Cl3 1.756(3) . ?

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
O8 Cu1 O1 98.92(9) . . ?
O8 Cu1 P1 130.58(7) . . ?
O1 Cu1 P1 121.06(7) . . ?
O3 Cu2 O2 96.80(8) . . ?
O3 Cu2 P2 117.93(7) . . ?
O2 Cu2 P2 133.30(6) . . ?
O4 Cu3 O5 96.08(9) . . ?
O4 Cu3 P1 123.74(7) . . ?
O5 Cu3 P1 125.28(7) . . ?
O6 Cu4 O7 96.94(9) . . ?
O6 Cu4 P2 134.87(7) . . ?
O7 Cu4 P2 121.76(7) . . ?
C7 P1 C1 89.34(11) . . ?
C7 P1 Cu3 125.65(9) . . ?
C1 P1 Cu3 116.99(9) . . ?
C7 P1 Cu1 103.54(9) . . ?
C1 P1 Cu1 121.99(9) . . ?
Cu3 P1 Cu1 100.50(4) . . ?
C19 P2 C13 89.08(11) . . ?
C19 P2 Cu2 122.14(8) . . ?
C13 P2 Cu2 113.51(8) . . ?
C19 P2 Cu4 102.70(8) . . ?
C13 P2 Cu4 124.66(8) . . ?
Cu2 P2 Cu4 105.06(3) . . ?
C25 O1 Cu1 122.56(18) . . ?
C25 O2 Cu2 120.95(16) . . ?
C27 O3 Cu2 122.63(17) . . ?
C27 O4 Cu3 124.52(19) . . ?
C29 O5 Cu3 122.48(18) . . ?
C29 O6 Cu4 121.12(16) . . ?
C31 O7 Cu4 123.32(16) . . ?
C31 O8 Cu1 124.78(18) . . ?
C7 N1 C6 113.1(2) . . ?
C7 N1 C8 123.2(2) . . ?
C6 N1 C8 123.6(2) . . ?
C19 N2 C18 113.46(19) . . ?
C19 N2 C20 121.8(2) . . ?
C18 N2 C20 124.73(19) . . ?
C6 C1 C2 119.8(2) . . ?
C6 C1 P1 110.49(16) . . ?
C2 C1 P1 129.65(19) . . ?
C3 C2 C1 118.8(2) . . ?
C2 C3 C4 120.5(2) . . ?
C5 C4 C3 121.8(2) . . ?
C4 C5 C6 117.5(2) . . ?
C5 C6 C1 121.6(2) . . ?
C5 C6 N1 125.6(2) . . ?
C1 C6 N1 112.71(19) . . ?
N1 C7 P1 114.28(17) . . ?
N1 C8 C9 114.6(2) . . ?
C10 C9 C11 109.3(3) . . ?
C10 C9 C12 109.8(3) . . ?
C11 C9 C12 109.7(3) . . ?
C10 C9 C8 111.2(2) . . ?
C11 C9 C8 105.9(2) . . ?
C12 C9 C8 110.8(2) . . ?
C14 C13 C18 119.5(2) . . ?
C14 C13 P2 130.10(19) . . ?
C18 C13 P2 110.33(17) . . ?
C15 C14 C13 119.2(2) . . ?
C14 C15 C16 121.0(2) . . ?
C17 C16 C15 121.0(2) . . ?
C16 C17 C18 118.1(2) . . ?
C17 C18 N2 126.2(2) . . ?
C17 C18 C13 121.2(2) . . ?
N2 C18 C13 112.6(2) . . ?
N2 C19 P2 114.40(17) . . ?
N2 C20 C21 114.13(18) . . ?
C23 C21 C24 109.6(2) . . ?
C23 C21 C22 109.5(2) . . ?
C24 C21 C22 109.9(2) . . ?
C23 C21 C20 105.52(19) . . ?
C24 C21 C20 110.78(19) . . ?
C22 C21 C20 111.5(2) . . ?
O2 C25 O1 124.0(2) . . ?
O2 C25 C26 118.8(2) . . ?
O1 C25 C26 117.2(3) . . ?
O3 C27 O4 125.3(2) . . ?
O3 C27 C28 118.1(2) . . ?
O4 C27 C28 116.6(3) . . ?
O5 C29 O6 124.7(2) . . ?
O5 C29 C30 116.8(2) . . ?
O6 C29 C30 118.4(2) . . ?
O7 C31 O8 125.3(2) . . ?
O7 C31 C32 116.8(2) . . ?
O8 C31 C32 118.0(2) . . ?
Cl1 C33 Cl2 111.3(2) . . ?
Cl4 C34 Cl3 111.96(17) . . ?

_refine_diff_density_max         0.640
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.074

_shelxl_version_number           2013-3

_iucr_refine_instruction_details 
;
TITL bap in P-1
CELL  0.71073  10.2548  11.9594  19.4045   76.303   85.990   70.331
ZERR     2.00   0.0021   0.0024   0.0039    0.030    0.030    0.030
LATT   1
SFAC  C    H    N    P    CL   CU   O
UNIT  68   96    4    4    8    8    16
MERG   2
FMAP   2
FREE Cu1 Cu2 Cu2 Cu3 Cu3 Cu4 Cu4 Cu1
SIZE     0.100   0.400   0.500
ACTA 50
L.S.  50
TEMP  -103.00
WGHT    0.107200    0.240300
FVAR       0.41926
MOLE    1
CU1   6    0.709674    0.371296    0.256490    11.00000    0.02705    0.02077 =
         0.02546   -0.00101   -0.00237   -0.00874
CU2   6    0.527615    0.568797    0.277745    11.00000    0.02043    0.01953 =
         0.02394   -0.00127    0.00070   -0.00709
CU3   6    0.367856    0.491510    0.211550    11.00000    0.02513    0.02071 =
         0.02858   -0.00467    0.00243   -0.00900
CU4   6    0.490013    0.283149    0.292662    11.00000    0.02631    0.01990 =
         0.02911   -0.00665   -0.00456   -0.00630
P1    4    0.573628    0.448080    0.161383    11.00000    0.02852    0.02305 =
         0.01645   -0.00294    0.00332   -0.01071
P2    4    0.480096    0.419389    0.354431    11.00000    0.02114    0.02156 =
         0.01602   -0.00369    0.00295   -0.00865
O1    7    0.840845    0.450754    0.275738    11.00000    0.02549    0.02506 =
         0.04475   -0.00203   -0.00295   -0.00970
O2    7    0.682657    0.633619    0.268787    11.00000    0.02536    0.02530 =
         0.03401   -0.00507    0.00175   -0.01232
O3    7    0.378776    0.727324    0.252310    11.00000    0.02803    0.02333 =
         0.04298   -0.00882   -0.00843   -0.00157
O4    7    0.239458    0.658093    0.204585    11.00000    0.03089    0.02542 =
         0.04529   -0.00925   -0.00804   -0.00565
O5    7    0.226234    0.418979    0.202219    11.00000    0.02792    0.02921 =
         0.03053   -0.00437   -0.00187   -0.01202
O6    7    0.352368    0.230375    0.255583    11.00000    0.03464    0.02660 =
         0.04263   -0.00583   -0.00969   -0.01320
O7    7    0.643000    0.125807    0.305734    11.00000    0.02824    0.02095 =
         0.05354   -0.00905   -0.00021   -0.00640
O8    7    0.814406    0.202286    0.300817    11.00000    0.02943    0.02201 =
         0.04243    0.00020   -0.00525   -0.00765
N1    3    0.679914    0.384974    0.045646    11.00000    0.02172    0.02314 =
         0.01848   -0.00501   -0.00082   -0.00725
N2    3    0.525432    0.336868    0.489659    11.00000    0.02229    0.01704 =
         0.01689   -0.00405    0.00135   -0.00936
C1    1    0.600566    0.561550    0.089636    11.00000    0.02295    0.02122 =
         0.01678   -0.00079    0.00066   -0.00724
C2    1    0.568476    0.686826    0.083837    11.00000    0.03371    0.02205 =
         0.02375   -0.00501    0.00462   -0.00765
AFIX  43
H2    2    0.532956    0.721877    0.123222    11.00000   -1.20000
AFIX   0
C3    1    0.589375    0.758476    0.019871    11.00000    0.03837    0.02205 =
         0.03192   -0.00124    0.00421   -0.00937
AFIX  43
H3    2    0.568145    0.843639    0.015156    11.00000   -1.20000
AFIX   0
C4    1    0.641418    0.706902   -0.037932    11.00000    0.03423    0.03085 =
         0.02482    0.00429    0.00342   -0.01055
AFIX  43
H4    2    0.652810    0.758256   -0.081809    11.00000   -1.20000
AFIX   0
C5    1    0.676803    0.583262   -0.033081    11.00000    0.02606    0.03007 =
         0.01605   -0.00156    0.00117   -0.00701
AFIX  43
H5    2    0.714334    0.548569   -0.072362    11.00000   -1.20000
AFIX   0
C6    1    0.655443    0.511270    0.031530    11.00000    0.02040    0.02448 =
         0.01593   -0.00213   -0.00157   -0.00802
C7    1    0.638400    0.340924    0.109957    11.00000    0.02554    0.02255 =
         0.02369   -0.00370   -0.00032   -0.01121
AFIX  43
H7    2    0.643805    0.258043    0.126229    11.00000   -1.20000
AFIX   0
C8    1    0.750632    0.308031   -0.003598    11.00000    0.02729    0.02794 =
         0.02423   -0.01198   -0.00061   -0.00909
AFIX  23
H8A   2    0.729383    0.357212   -0.052746    11.00000   -1.20000
H8B   2    0.712664    0.240421    0.002362    11.00000   -1.20000
AFIX   0
C9    1    0.909594    0.253360    0.006226    11.00000    0.02805    0.02878 =
         0.03201   -0.01300    0.00105   -0.00456
C10   1    0.975183    0.353140   -0.006031    11.00000    0.02451    0.03909 =
         0.07457   -0.01073    0.00472   -0.01088
AFIX 137
H10A  2    0.943654    0.400630    0.030369    11.00000   -1.50000
H10B  2    0.947891    0.406918   -0.053028    11.00000   -1.50000
H10C  2    1.076236    0.316120   -0.003325    11.00000   -1.50000
AFIX   0
C11   1    0.961260    0.178145   -0.049544    11.00000    0.04606    0.04854 =
         0.04511   -0.02481    0.00583    0.00279
AFIX 137
H11A  2    1.061743    0.138191   -0.044410    11.00000   -1.50000
H11B  2    0.939292    0.231692   -0.096966    11.00000   -1.50000
H11C  2    0.915981    0.116168   -0.043133    11.00000   -1.50000
AFIX   0
C12   1    0.948184    0.171328    0.080085    11.00000    0.03689    0.03614 =
         0.04056   -0.01103   -0.00778   -0.00231
AFIX 137
H12A  2    0.904399    0.108126    0.087979    11.00000   -1.50000
H12B  2    0.915955    0.220254    0.115758    11.00000   -1.50000
H12C  2    1.048997    0.132884    0.083986    11.00000   -1.50000
AFIX   0
C13   1    0.344271    0.471203    0.414054    11.00000    0.02109    0.01859 =
         0.02123   -0.00555    0.00217   -0.01003
C14   1    0.210735    0.555705    0.400042    11.00000    0.02361    0.02301 =
         0.02836   -0.00397   -0.00019   -0.00890
AFIX  43
H14   2    0.179661    0.593832    0.352565    11.00000   -1.20000
AFIX   0
C15   1    0.125153    0.582797    0.455874    11.00000    0.02280    0.02410 =
         0.03972   -0.00915    0.00545   -0.00694
AFIX  43
H15   2    0.034403    0.639959    0.446660    11.00000   -1.20000
AFIX   0
C16   1    0.169673    0.527489    0.526002    11.00000    0.02839    0.02776 =
         0.03497   -0.01424    0.01369   -0.00921
AFIX  43
H16   2    0.108360    0.546925    0.563708    11.00000   -1.20000
AFIX   0
C17   1    0.301446    0.445034    0.541261    11.00000    0.03116    0.02273 =
         0.02360   -0.00866    0.00704   -0.01120
AFIX  43
H17   2    0.332176    0.408561    0.588934    11.00000   -1.20000
AFIX   0
C18   1    0.388548    0.416669    0.484477    11.00000    0.02209    0.01534 =
         0.02026   -0.00633    0.00202   -0.00944
C19   1    0.586789    0.332290    0.427037    11.00000    0.01845    0.01900 =
         0.02212   -0.00501    0.00353   -0.00883
AFIX  43
H19   2    0.680974    0.285338    0.422476    11.00000   -1.20000
AFIX   0
C20   1    0.596319    0.260647    0.556399    11.00000    0.02631    0.02077 =
         0.01853   -0.00324   -0.00283   -0.01104
AFIX  23
H20A  2    0.558950    0.303411    0.595040    11.00000   -1.20000
H20B  2    0.696031    0.251193    0.552043    11.00000   -1.20000
AFIX   0
C21   1    0.581200    0.132858    0.577207    11.00000    0.02488    0.01932 =
         0.02093   -0.00296   -0.00082   -0.00993
C22   1    0.431023    0.140243    0.594119    11.00000    0.02917    0.02544 =
         0.03544   -0.00124    0.00178   -0.01472
AFIX 137
H22A  2    0.426727    0.057912    0.612718    11.00000   -1.50000
H22B  2    0.374387    0.178554    0.550806    11.00000   -1.50000
H22C  2    0.395720    0.188998    0.629670    11.00000   -1.50000
AFIX   0
C23   1    0.670970    0.066380    0.643672    11.00000    0.03639    0.02619 =
         0.02742    0.00252   -0.00911   -0.00943
AFIX 137
H23A  2    0.663251   -0.015103    0.660572    11.00000   -1.50000
H23B  2    0.639538    0.112543    0.680693    11.00000   -1.50000
H23C  2    0.767748    0.059027    0.632415    11.00000   -1.50000
AFIX   0
C24   1    0.634216    0.064115    0.518284    11.00000    0.03757    0.02386 =
         0.02963   -0.00975    0.00218   -0.01270
AFIX 137
H24A  2    0.726177    0.068353    0.503654    11.00000   -1.50000
H24B  2    0.570290    0.101267    0.477606    11.00000   -1.50000
H24C  2    0.640174   -0.021352    0.535811    11.00000   -1.50000
AFIX   0
C25   1    0.805979    0.564002    0.270734    11.00000    0.02607    0.02656 =
         0.03362   -0.00383   -0.00042   -0.01501
C26   1    0.920505    0.616903    0.269023    11.00000    0.03194    0.04252 =
         0.09046   -0.01857    0.00543   -0.02434
AFIX 137
H26A  2    0.902113    0.690678    0.230866    11.00000   -1.50000
H26B  2    1.008906    0.556970    0.260526    11.00000   -1.50000
H26C  2    0.925062    0.637504    0.314563    11.00000   -1.50000
AFIX   0
C27   1    0.266942    0.739706    0.224647    11.00000    0.02894    0.02311 =
         0.03102   -0.00794   -0.00157   -0.00374
C28   1    0.154432    0.862565    0.214467    11.00000    0.03662    0.03116 =
         0.07294   -0.02200   -0.01718    0.00611
AFIX 137
H28A  2    0.153632    0.907417    0.165095    11.00000   -1.50000
H28B  2    0.172201    0.908928    0.246037    11.00000   -1.50000
H28C  2    0.064481    0.851047    0.225666    11.00000   -1.50000
AFIX   0
C29   1    0.246776    0.306719    0.221974    11.00000    0.02551    0.03134 =
         0.02243   -0.00989    0.00276   -0.01406
C30   1    0.136747    0.261293    0.202663    11.00000    0.03319    0.04371 =
         0.03755   -0.01588    0.00129   -0.02205
AFIX 137
H30A  2    0.049656    0.297862    0.225588    11.00000   -1.50000
H30B  2    0.166017    0.172332    0.218779    11.00000   -1.50000
H30C  2    0.123105    0.284182    0.151081    11.00000   -1.50000
AFIX   0
C31   1    0.767130    0.115588    0.313082    11.00000    0.02954    0.02063 =
         0.03109   -0.00742    0.00142   -0.00516
C32   1    0.866367   -0.011750    0.340125    11.00000    0.03100    0.02247 =
         0.05996   -0.00496   -0.00470   -0.00135
AFIX 137
H32A  2    0.961747   -0.012065    0.331302    11.00000   -1.50000
H32B  2    0.848265   -0.067724    0.315423    11.00000   -1.50000
H32C  2    0.853453   -0.038049    0.391190    11.00000   -1.50000
AFIX   0
MOLE    2
C33   1    0.567797    0.952026    0.201265    11.00000    0.07419    0.04283 =
         0.04179   -0.00916    0.02237   -0.02586
AFIX  23
H33A  2    0.537697    1.006799    0.234622    11.00000   -1.20000
H33B  2    0.589365    0.867027    0.229162    11.00000   -1.20000
AFIX   0
CL1   5    0.716470    0.970373    0.157523    11.00000    0.08772    0.09218 =
         0.09682   -0.02757    0.04793   -0.04225
CL2   5    0.431875    0.985299    0.140474    11.00000    0.08814    0.03341 =
         0.05957   -0.00060   -0.00047   -0.01360
MOLE    3
C34   1    0.051646    0.221717    0.388060    11.00000    0.03779    0.02575 =
         0.03554   -0.00441    0.00033   -0.01277
AFIX  23
H34A  2    0.101481    0.161862    0.359598    11.00000   -1.20000
H34B  2   -0.024023    0.286089    0.358196    11.00000   -1.20000
AFIX   0
CL3   5   -0.019651    0.148434    0.462759    11.00000    0.03740    0.03424 =
         0.04759    0.00467    0.00044   -0.01679
CL4   5    0.165929    0.287042    0.411628    11.00000    0.03493    0.03877 =
         0.06856   -0.01543    0.00753   -0.02022
HKLF    4

REM  bap in P-1
REM R1 =  0.0333 for    8936 Fo > 4sig(Fo)  and  0.0482 for all   11152 data
REM    497 parameters refined using      0 restraints

END

WGHT      0.0444      0.8836

REM Highest difference peak  0.640,  deepest hole -0.478,  1-sigma level  0.074
Q1    1   0.6004  0.3568  0.2891  11.00000  0.05    0.64
Q2    1   0.1622  0.2683  0.4488  11.00000  0.05    0.61
Q3    1   0.6410  0.5740  0.2476  11.00000  0.05    0.58
Q4    1   0.7392  0.9020  0.1575  11.00000  0.05    0.51
Q5    1   0.6035  0.3010  0.2617  11.00000  0.05    0.49
Q6    1   0.4996  0.9947  0.1225  11.00000  0.05    0.48
Q7    1   0.6192  0.4471  0.2196  11.00000  0.05    0.47
Q8    1   0.3802  0.2722  0.3208  11.00000  0.05    0.47
Q9    1   0.3850  0.9887  0.1150  11.00000  0.05    0.45
Q10   1   0.4767  0.4885  0.1816  11.00000  0.05    0.45
Q11   1   0.4180  0.5562  0.3099  11.00000  0.05    0.42
Q12   1   0.4307  0.6489  0.2409  11.00000  0.05    0.40
Q13   1   0.2744  0.5548  0.1713  11.00000  0.05    0.39
Q14   1   0.8163  0.4390  0.2492  11.00000  0.05    0.39
Q15   1   0.4839  0.5893  0.2123  11.00000  0.05    0.38
Q16   1   0.3432  0.4387  0.5125  11.00000  0.05    0.38
Q17   1   0.2404  0.4872  0.5320  11.00000  0.05    0.38
Q18   1   0.2788  0.4277  0.2111  11.00000  0.05    0.37
Q19   1   0.3776  0.4304  0.3793  11.00000  0.05    0.37
Q20   1   0.0205  0.1556  0.4953  11.00000  0.05    0.37
;


_database_code_depnum_ccdc_archive 'CCDC 1009652'
