# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_mpardosm

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H45 Cu N6 O3 P2, 3(C H Cl3)'
_chemical_formula_sum            'C57 H48 Cl9 Cu N6 O3 P2'
_chemical_formula_weight         1309.54

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.0948(11)
_cell_length_b                   21.1398(15)
_cell_length_c                   17.9889(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.0280(10)
_cell_angle_gamma                90.00
_cell_volume                     6027.1(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7196
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      28.05

_exptl_crystal_description       'rectangular prism'
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.39
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2672
_exptl_absorpt_coefficient_mu    0.863
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            35918
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.50
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10597
_reflns_number_gt                9201
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0828P)²+18.1957P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10597
_refine_ls_number_parameters     743
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0631
_refine_ls_wR_factor_ref         0.1650
_refine_ls_wR_factor_gt          0.1588
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.002

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
Cu1 Cu 0.87508(3) 0.08739(2) 0.77836(2) 0.01789(13) Uani 1 1 d . . .
P1 P 0.77833(6) 0.01023(4) 0.75186(5) 0.0172(2) Uani 1 1 d . . .
P2 P 0.82338(6) 0.18531(5) 0.76940(5) 0.0199(2) Uani 1 1 d . . .
N1 N 0.98126(19) 0.05488(15) 0.74559(16) 0.0197(7) Uani 1 1 d . . .
N2 N 1.1124(2) 0.01526(17) 0.78348(19) 0.0275(8) Uani 1 1 d D . .
H2' H 1.143(3) -0.0093(19) 0.815(2) 0.041 Uiso 1 1 d D . .
N3 N 0.95457(19) 0.07749(14) 0.88586(17) 0.0185(6) Uani 1 1 d . . .
N4 N 1.1509(2) -0.0275(2) 0.5946(2) 0.0381(9) Uani 1 1 d . . .
N5 N 1.0631(2) 0.1380(2) 0.6599(2) 0.0431(10) Uani 1 1 d . . .
C1 C 1.0421(2) 0.04212(18) 0.8011(2) 0.0215(8) Uani 1 1 d . . .
C2 C 1.0911(2) -0.0064(2) 0.7050(2) 0.0262(9) Uani 1 1 d . . .
H2 H 1.0756 -0.0522 0.7050 0.031 Uiso 1 1 calc R . .
C3 C 1.0089(2) 0.0333(2) 0.6756(2) 0.0243(8) Uani 1 1 d . . .
H3 H 0.9649 0.0046 0.6475 0.029 Uiso 1 1 calc R . .
C4 C 1.0330(2) 0.05856(17) 0.8787(2) 0.0192(7) Uani 1 1 d . . .
C5 C 1.0993(2) 0.05441(19) 0.9392(2) 0.0244(8) Uani 1 1 d . . .
H5 H 1.1536 0.0409 0.9319 0.029 Uiso 1 1 calc R . .
C6 C 1.0845(3) 0.07029(19) 1.0104(2) 0.0267(9) Uani 1 1 d . . .
H6 H 1.1287 0.0682 1.0529 0.032 Uiso 1 1 calc R . .
C7 C 1.0044(3) 0.08923(18) 1.0185(2) 0.0243(8) Uani 1 1 d . . .
H7 H 0.9926 0.1000 1.0669 0.029 Uiso 1 1 calc R . .
C8 C 0.9415(2) 0.09230(17) 0.9553(2) 0.0211(8) Uani 1 1 d . . .
H8 H 0.8867 0.1055 0.9615 0.025 Uiso 1 1 calc R . .
C9 C 1.1628(3) 0.0016(2) 0.6615(2) 0.0270(9) Uani 1 1 d . . .
C10 C 1.2342(3) 0.0354(2) 0.6887(3) 0.0390(11) Uani 1 1 d . . .
H10 H 1.2402 0.0562 0.7361 0.047 Uiso 1 1 calc R . .
C11 C 1.2972(3) 0.0387(3) 0.6461(3) 0.0447(12) Uani 1 1 d . . .
H11 H 1.3472 0.0619 0.6638 0.054 Uiso 1 1 calc R . .
C12 C 1.2873(3) 0.0085(2) 0.5780(3) 0.0418(12) Uani 1 1 d . . .
H12 H 1.3302 0.0096 0.5480 0.050 Uiso 1 1 calc R . .
C13 C 1.2137(3) -0.0234(3) 0.5546(3) 0.0432(12) Uani 1 1 d . . .
H13 H 1.2064 -0.0440 0.5070 0.052 Uiso 1 1 calc R . .
C14 C 1.0206(2) 0.0890(2) 0.6262(2) 0.0292(9) Uani 1 1 d . . .
C15 C 0.9869(3) 0.0872(2) 0.5500(2) 0.0352(10) Uani 1 1 d . . .
H15 H 0.9573 0.0508 0.5287 0.042 Uiso 1 1 calc R . .
C16 C 0.9963(3) 0.1380(3) 0.5058(3) 0.0460(13) Uani 1 1 d . . .
H16 H 0.9730 0.1378 0.4535 0.055 Uiso 1 1 calc R . .
C17 C 1.0396(3) 0.1888(3) 0.5378(3) 0.0539(15) Uani 1 1 d . . .
H17 H 1.0476 0.2248 0.5083 0.065 Uiso 1 1 calc R . .
C18 C 1.0727(4) 0.1874(3) 0.6159(3) 0.0582(16) Uani 1 1 d . . .
H18 H 1.1031 0.2232 0.6381 0.070 Uiso 1 1 calc R . .
C19 C 0.8240(2) -0.05962(18) 0.7142(2) 0.0191(7) Uani 1 1 d . . .
C20 C 0.8914(2) -0.08879(18) 0.7617(2) 0.0245(8) Uani 1 1 d . . .
H20 H 0.9094 -0.0732 0.8115 0.029 Uiso 1 1 calc R . .
C21 C 0.9318(3) -0.1403(2) 0.7364(2) 0.0303(9) Uani 1 1 d . . .
H21 H 0.9769 -0.1602 0.7692 0.036 Uiso 1 1 calc R . .
C22 C 0.9070(3) -0.16279(19) 0.6643(3) 0.0311(9) Uani 1 1 d . . .
H22 H 0.9344 -0.1985 0.6474 0.037 Uiso 1 1 calc R . .
C23 C 0.8418(3) -0.1331(2) 0.6160(2) 0.0341(10) Uani 1 1 d . . .
H23 H 0.8255 -0.1479 0.5658 0.041 Uiso 1 1 calc R . .
C24 C 0.8005(3) -0.08165(19) 0.6412(2) 0.0259(9) Uani 1 1 d . . .
H24 H 0.7559 -0.0615 0.6080 0.031 Uiso 1 1 calc R . .
C25 C 0.7357(2) -0.02094(18) 0.8322(2) 0.0206(8) Uani 1 1 d . . .
C26 C 0.7078(2) -0.08266(19) 0.8359(2) 0.0257(8) Uani 1 1 d . . .
H26 H 0.7103 -0.1110 0.7954 0.031 Uiso 1 1 calc R . .
C27 C 0.6764(3) -0.1031(2) 0.8987(2) 0.0315(10) Uani 1 1 d . . .
H27 H 0.6571 -0.1454 0.9011 0.038 Uiso 1 1 calc R . .
C28 C 0.6729(3) -0.0620(2) 0.9580(2) 0.0325(10) Uani 1 1 d . . .
H28 H 0.6520 -0.0764 1.0013 0.039 Uiso 1 1 calc R . .
C29 C 0.7000(2) 0.0001(2) 0.9546(2) 0.0287(9) Uani 1 1 d . . .
H29 H 0.6970 0.0284 0.9951 0.034 Uiso 1 1 calc R . .
C30 C 0.7314(2) 0.02044(19) 0.8916(2) 0.0231(8) Uani 1 1 d . . .
H30 H 0.7502 0.0629 0.8890 0.028 Uiso 1 1 calc R . .
C31 C 0.6855(2) 0.02898(17) 0.6814(2) 0.0198(8) Uani 1 1 d . . .
C32 C 0.6041(2) 0.01192(19) 0.6887(2) 0.0260(8) Uani 1 1 d . . .
H32 H 0.5948 -0.0128 0.7306 0.031 Uiso 1 1 calc R . .
C33 C 0.5359(3) 0.0311(2) 0.6344(3) 0.0340(10) Uani 1 1 d . . .
H33 H 0.4803 0.0184 0.6388 0.041 Uiso 1 1 calc R . .
C34 C 0.5486(3) 0.0681(2) 0.5745(2) 0.0353(10) Uani 1 1 d . . .
H34 H 0.5017 0.0814 0.5382 0.042 Uiso 1 1 calc R . .
C35 C 0.6290(3) 0.0860(2) 0.5670(2) 0.0310(9) Uani 1 1 d . . .
H35 H 0.6377 0.1117 0.5256 0.037 Uiso 1 1 calc R . .
C36 C 0.6976(3) 0.06639(19) 0.6205(2) 0.0246(8) Uani 1 1 d . . .
H36 H 0.7531 0.0786 0.6153 0.030 Uiso 1 1 calc R . .
C37 C 0.7345(2) 0.18619(18) 0.8205(2) 0.0227(8) Uani 1 1 d . . .
C38 C 0.7476(3) 0.19988(18) 0.8977(2) 0.0256(8) Uani 1 1 d . . .
H38 H 0.8003 0.2166 0.9217 0.031 Uiso 1 1 calc R . .
C39 C 0.6840(3) 0.1891(2) 0.9396(2) 0.0315(10) Uani 1 1 d . . .
H39 H 0.6933 0.1985 0.9920 0.038 Uiso 1 1 calc R . .
C40 C 0.6073(3) 0.1648(2) 0.9049(2) 0.0324(10) Uani 1 1 d . . .
H40 H 0.5640 0.1572 0.9336 0.039 Uiso 1 1 calc R . .
C41 C 0.5935(3) 0.15134(19) 0.8281(2) 0.0294(9) Uani 1 1 d . . .
H41 H 0.5406 0.1348 0.8043 0.035 Uiso 1 1 calc R . .
C42 C 0.6567(2) 0.16203(18) 0.7863(2) 0.0240(8) Uani 1 1 d . . .
H42 H 0.6469 0.1528 0.7338 0.029 Uiso 1 1 calc R . .
C43 C 0.8938(2) 0.24892(19) 0.8119(2) 0.0245(8) Uani 1 1 d . . .
C44 C 0.9801(3) 0.2386(2) 0.8207(2) 0.0303(9) Uani 1 1 d . . .
H44 H 1.0009 0.1990 0.8068 0.036 Uiso 1 1 calc R . .
C45 C 1.0359(3) 0.2860(2) 0.8498(3) 0.0385(11) Uani 1 1 d . . .
H45 H 1.0950 0.2792 0.8550 0.046 Uiso 1 1 calc R . .
C46 C 1.0055(3) 0.3431(2) 0.8711(3) 0.0412(11) Uani 1 1 d . . .
H46 H 1.0438 0.3755 0.8914 0.049 Uiso 1 1 calc R . .
C47 C 0.9193(3) 0.3535(2) 0.8630(3) 0.0362(10) Uani 1 1 d . . .
H47 H 0.8985 0.3927 0.8779 0.043 Uiso 1 1 calc R . .
C48 C 0.8635(3) 0.30609(19) 0.8329(2) 0.0296(9) Uani 1 1 d . . .
H48 H 0.8044 0.3131 0.8268 0.035 Uiso 1 1 calc R . .
C49 C 0.7820(2) 0.21600(18) 0.6749(2) 0.0235(8) Uani 1 1 d . . .
C50 C 0.7101(3) 0.25352(19) 0.6585(2) 0.0294(9) Uani 1 1 d . . .
H50 H 0.6806 0.2660 0.6974 0.035 Uiso 1 1 calc R . .
C51 C 0.6819(3) 0.2726(2) 0.5841(3) 0.0375(11) Uani 1 1 d . . .
H51 H 0.6323 0.2976 0.5723 0.045 Uiso 1 1 calc R . .
C52 C 0.7254(3) 0.2555(2) 0.5273(3) 0.0396(11) Uani 1 1 d . . .
H52 H 0.7054 0.2686 0.4768 0.048 Uiso 1 1 calc R . .
C53 C 0.7970(3) 0.2196(2) 0.5437(2) 0.0386(11) Uani 1 1 d . . .
H53 H 0.8273 0.2084 0.5047 0.046 Uiso 1 1 calc R . .
C54 C 0.8257(3) 0.1995(2) 0.6177(2) 0.0304(9) Uani 1 1 d . . .
H54 H 0.8752 0.1744 0.6289 0.036 Uiso 1 1 calc R . .
N31 N 0.3047(2) 0.37657(19) 0.6349(2) 0.0341(9) Uani 1 1 d . . .
O31 O 0.2586(2) 0.32818(16) 0.63253(19) 0.0427(8) Uani 1 1 d . . .
O32 O 0.3827(2) 0.3712(2) 0.6482(3) 0.0682(12) Uani 1 1 d . . .
O33 O 0.27332(19) 0.43073(16) 0.62792(19) 0.0416(8) Uani 1 1 d . . .
C61 C 0.39384(10) 0.23094(11) 0.59089(8) 0.0385(11) Uani 1 1 d D . .
H61 H 0.3653 0.2714 0.6005 0.046 Uiso 1 1 calc R . .
Cl1 Cl 0.45406(9) 0.20333(6) 0.67579(6) 0.0494(3) Uani 1 1 d D . .
Cl2 Cl 0.45998(8) 0.24409(6) 0.52419(7) 0.0483(3) Uani 1 1 d D . .
Cl3 Cl 0.31745(11) 0.17480(9) 0.55281(11) 0.0873(6) Uani 1 1 d D . .
C62 C 0.30856(11) 0.25845(8) 0.79627(15) 0.0511(13) Uani 1 1 d D . .
H62 H 0.3277 0.2664 0.7471 0.061 Uiso 1 1 calc R . .
Cl4 Cl 0.39346(9) 0.22697(9) 0.86052(8) 0.0691(5) Uani 1 1 d D . .
Cl5 Cl 0.27636(11) 0.33064(7) 0.83076(8) 0.0632(4) Uani 1 1 d D . .
Cl6 Cl 0.22439(10) 0.20423(8) 0.78117(10) 0.0703(4) Uani 1 1 d D . .
C63A C 0.0901(3) 0.44137(14) 0.64994(15) 0.053(3) Uani 0.608(5) 1 d PD A 1
H63A H 0.1527 0.4359 0.6582 0.064 Uiso 0.608(5) 1 calc PR A 1
Cl7A Cl 0.04554(19) 0.4078(3) 0.56257(17) 0.0958(18) Uani 0.608(5) 1 d PD A 1
Cl8A Cl 0.0659(3) 0.52259(17) 0.64795(19) 0.1041(15) Uani 0.608(5) 1 d PD A 1
Cl9A Cl 0.04980(17) 0.4040(2) 0.72355(15) 0.0643(9) Uani 0.608(5) 1 d PD A 1
C63B C 0.0895(5) 0.4098(2) 0.6370(3) 0.056(5) Uani 0.392(5) 1 d PD A 2
H63B H 0.1493 0.4016 0.6315 0.067 Uiso 0.392(5) 1 calc PR A 2
Cl7B Cl 0.0301(3) 0.3394(3) 0.6263(6) 0.151(4) Uani 0.392(5) 1 d PD A 2
Cl8B Cl 0.0411(3) 0.4635(5) 0.5681(4) 0.110(3) Uani 0.392(5) 1 d PD A 2
Cl9B Cl 0.0841(6) 0.4407(4) 0.7269(3) 0.113(3) Uani 0.392(5) 1 d PD A 2


_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 N1 2.023(3) . ?
Cu1 N3 2.135(3) . ?
Cu1 P2 2.2264(11) . ?
Cu1 P1 2.2482(10) . ?
P1 C31 1.827(4) . ?
P1 C25 1.828(4) . ?
P1 C19 1.831(4) . ?
P2 C37 1.831(4) . ?
P2 C49 1.834(4) . ?
P2 C43 1.837(4) . ?
N1 C1 1.300(5) . ?
N1 C3 1.478(5) . ?
N2 C1 1.352(5) . ?
N2 C2 1.466(5) . ?
N3 C8 1.340(5) . ?
N3 C4 1.351(5) . ?
N4 C9 1.335(5) . ?
N4 C13 1.342(6) . ?
N5 C14 1.328(6) . ?
N5 C18 1.336(6) . ?
C1 C4 1.471(5) . ?
C2 C9 1.512(5) . ?
C2 C3 1.578(6) . ?
C3 C14 1.507(6) . ?
C4 C5 1.388(5) . ?
C5 C6 1.383(6) . ?
C6 C7 1.382(6) . ?
C7 C8 1.386(5) . ?
C9 C10 1.370(6) . ?
C10 C11 1.374(6) . ?
C11 C12 1.365(7) . ?
C12 C13 1.364(7) . ?
C14 C15 1.386(6) . ?
C15 C16 1.360(7) . ?
C16 C17 1.353(8) . ?
C17 C18 1.414(8) . ?
C19 C24 1.383(5) . ?
C19 C20 1.401(5) . ?
C20 C21 1.385(6) . ?
C21 C22 1.375(6) . ?
C22 C23 1.390(6) . ?
C23 C24 1.390(6) . ?
C25 C26 1.385(6) . ?
C25 C30 1.392(5) . ?
C26 C27 1.385(6) . ?
C27 C28 1.385(6) . ?
C28 C29 1.387(7) . ?
C29 C30 1.388(6) . ?
C31 C32 1.387(6) . ?
C31 C36 1.392(6) . ?
C32 C33 1.397(6) . ?
C33 C34 1.375(7) . ?
C34 C35 1.378(7) . ?
C35 C36 1.396(6) . ?
C37 C42 1.393(6) . ?
C37 C38 1.397(5) . ?
C38 C39 1.391(6) . ?
C39 C40 1.382(7) . ?
C40 C41 1.390(6) . ?
C41 C42 1.385(6) . ?
C43 C48 1.381(6) . ?
C43 C44 1.387(6) . ?
C44 C45 1.386(6) . ?
C45 C46 1.383(7) . ?
C46 C47 1.387(7) . ?
C47 C48 1.391(6) . ?
C49 C54 1.388(6) . ?
C49 C50 1.392(6) . ?
C50 C51 1.395(6) . ?
C51 C52 1.383(7) . ?
C52 C53 1.369(7) . ?
C53 C54 1.397(6) . ?
N31 O32 1.241(5) . ?
N31 O33 1.249(5) . ?
N31 O31 1.261(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
N1 Cu1 N3 80.05(12) . . ?
N1 Cu1 P2 128.24(10) . . ?
N3 Cu1 P2 108.30(9) . . ?
N1 Cu1 P1 106.32(9) . . ?
N3 Cu1 P1 113.87(9) . . ?
P2 Cu1 P1 115.02(4) . . ?
C31 P1 C25 104.64(17) . . ?
C31 P1 C19 104.54(17) . . ?
C25 P1 C19 103.42(17) . . ?
C31 P1 Cu1 116.25(13) . . ?
C25 P1 Cu1 115.82(13) . . ?
C19 P1 Cu1 110.82(12) . . ?
C37 P2 C49 105.85(18) . . ?
C37 P2 C43 105.26(18) . . ?
C49 P2 C43 102.99(17) . . ?
C37 P2 Cu1 106.74(13) . . ?
C49 P2 Cu1 117.83(13) . . ?
C43 P2 Cu1 117.05(13) . . ?
C1 N1 C3 107.0(3) . . ?
C1 N1 Cu1 114.1(2) . . ?
C3 N1 Cu1 138.4(2) . . ?
C1 N2 C2 106.9(3) . . ?
C8 N3 C4 117.3(3) . . ?
C8 N3 Cu1 130.9(2) . . ?
C4 N3 Cu1 111.4(2) . . ?
C9 N4 C13 116.8(4) . . ?
C14 N5 C18 116.3(4) . . ?
N1 C1 N2 117.2(3) . . ?
N1 C1 C4 119.6(3) . . ?
N2 C1 C4 123.2(3) . . ?
N2 C2 C9 113.0(3) . . ?
N2 C2 C3 101.5(3) . . ?
C9 C2 C3 116.0(3) . . ?
N1 C3 C14 110.3(3) . . ?
N1 C3 C2 103.8(3) . . ?
C14 C3 C2 115.4(3) . . ?
N3 C4 C5 123.2(3) . . ?
N3 C4 C1 114.2(3) . . ?
C5 C4 C1 122.6(3) . . ?
C6 C5 C4 118.6(4) . . ?
C5 C6 C7 118.8(4) . . ?
C6 C7 C8 119.2(4) . . ?
N3 C8 C7 122.9(3) . . ?
N4 C9 C10 122.7(4) . . ?
N4 C9 C2 114.4(4) . . ?
C10 C9 C2 122.9(4) . . ?
C9 C10 C11 118.8(4) . . ?
C12 C11 C10 119.6(4) . . ?
C11 C12 C13 117.9(4) . . ?
N4 C13 C12 124.1(4) . . ?
N5 C14 C15 123.8(4) . . ?
N5 C14 C3 116.6(4) . . ?
C15 C14 C3 119.6(4) . . ?
C16 C15 C14 119.5(5) . . ?
C17 C16 C15 118.6(5) . . ?
C16 C17 C18 119.0(5) . . ?
N5 C18 C17 122.9(5) . . ?
C24 C19 C20 119.1(4) . . ?
C24 C19 P1 124.2(3) . . ?
C20 C19 P1 116.6(3) . . ?
C21 C20 C19 120.2(4) . . ?
C22 C21 C20 120.4(4) . . ?
C21 C22 C23 119.8(4) . . ?
C24 C23 C22 120.2(4) . . ?
C19 C24 C23 120.3(4) . . ?
C26 C25 C30 119.7(4) . . ?
C26 C25 P1 123.2(3) . . ?
C30 C25 P1 117.1(3) . . ?
C27 C26 C25 120.0(4) . . ?
C26 C27 C28 120.2(4) . . ?
C27 C28 C29 120.3(4) . . ?
C30 C29 C28 119.4(4) . . ?
C29 C30 C25 120.4(4) . . ?
C32 C31 C36 119.1(3) . . ?
C32 C31 P1 123.3(3) . . ?
C36 C31 P1 117.4(3) . . ?
C31 C32 C33 119.9(4) . . ?
C34 C33 C32 120.5(4) . . ?
C35 C34 C33 120.2(4) . . ?
C34 C35 C36 119.7(4) . . ?
C31 C36 C35 120.6(4) . . ?
C42 C37 C38 119.0(4) . . ?
C42 C37 P2 119.7(3) . . ?
C38 C37 P2 120.3(3) . . ?
C39 C38 C37 120.4(4) . . ?
C40 C39 C38 120.0(4) . . ?
C39 C40 C41 120.0(4) . . ?
C42 C41 C40 120.1(4) . . ?
C41 C42 C37 120.5(4) . . ?
C48 C43 C44 120.1(4) . . ?
C48 C43 P2 122.2(3) . . ?
C44 C43 P2 117.7(3) . . ?
C43 C44 C45 119.9(4) . . ?
C46 C45 C44 119.9(4) . . ?
C45 C46 C47 120.3(4) . . ?
C46 C47 C48 119.6(4) . . ?
C43 C48 C47 120.1(4) . . ?
C54 C49 C50 119.7(4) . . ?
C54 C49 P2 116.7(3) . . ?
C50 C49 P2 123.5(3) . . ?
C49 C50 C51 119.2(4) . . ?
C52 C51 C50 120.7(4) . . ?
C53 C52 C51 120.1(4) . . ?
C52 C53 C54 120.0(4) . . ?
C49 C54 C53 120.3(4) . . ?
O32 N31 O33 118.8(4) . . ?
O32 N31 O31 120.1(4) . . ?
O33 N31 O31 121.0(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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Cu1 P1 C31 -116.03(16) . . . . ?
N3 Cu1 P1 C31 157.83(16) . . . . ?
P2 Cu1 P1 C31 32.00(14) . . . . ?
N1 Cu1 P1 C25 120.50(16) . . . . ?
N3 Cu1 P1 C25 34.36(16) . . . . ?
P2 Cu1 P1 C25 -91.48(14) . . . . ?
N1 Cu1 P1 C19 3.12(16) . . . . ?
N3 Cu1 P1 C19 -83.02(16) . . . . ?
P2 Cu1 P1 C19 151.15(13) . . . . ?
N1 Cu1 P2 C37 -172.35(17) . . . . ?
N3 Cu1 P2 C37 -80.69(16) . . . . ?
P1 Cu1 P2 C37 47.97(14) . . . . ?
N1 Cu1 P2 C49 68.88(18) . . . . ?
N3 Cu1 P2 C49 160.54(16) . . . . ?
P1 Cu1 P2 C49 -70.80(15) . . . . ?
N1 Cu1 P2 C43 -54.82(18) . . . . ?
N3 Cu1 P2 C43 36.84(17) . . . . ?
P1 Cu1 P2 C43 165.50(14) . . . . ?
N3 Cu1 N1 C1 2.2(3) . . . . ?
P2 Cu1 N1 C1 107.7(3) . . . . ?
P1 Cu1 N1 C1 -110.0(3) . . . . ?
N3 Cu1 N1 C3 172.5(4) . . . . ?
P2 Cu1 N1 C3 -81.9(4) . . . . ?
P1 Cu1 N1 C3 60.4(4) . . . . ?
N1 Cu1 N3 C8 175.9(3) . . . . ?
P2 Cu1 N3 C8 48.7(3) . . . . ?
P1 Cu1 N3 C8 -80.6(3) . . . . ?
N1 Cu1 N3 C4 2.9(2) . . . . ?
P2 Cu1 N3 C4 -124.2(2) . . . . ?
P1 Cu1 N3 C4 106.5(2) . . . . ?
C3 N1 C1 N2 1.3(5) . . . . ?
Cu1 N1 C1 N2 174.7(3) . . . . ?
C3 N1 C1 C4 179.8(3) . . . . ?
Cu1 N1 C1 C4 -6.9(4) . . . . ?
C2 N2 C1 N1 -13.8(5) . . . . ?
C2 N2 C1 C4 167.8(3) . . . . ?
C1 N2 C2 C9 143.3(4) . . . . ?
C1 N2 C2 C3 18.4(4) . . . . ?
C1 N1 C3 C14 -113.6(4) . . . . ?
Cu1 N1 C3 C14 75.6(5) . . . . ?
C1 N1 C3 C2 10.6(4) . . . . ?
Cu1 N1 C3 C2 -160.2(3) . . . . ?
N2 C2 C3 N1 -17.4(4) . . . . ?
C9 C2 C3 N1 -140.3(3) . . . . ?
N2 C2 C3 C14 103.4(4) . . . . ?
C9 C2 C3 C14 -19.5(5) . . . . ?
C8 N3 C4 C5 -0.5(5) . . . . ?
Cu1 N3 C4 C5 173.5(3) . . . . ?
C8 N3 C4 C1 179.0(3) . . . . ?
Cu1 N3 C4 C1 -6.9(4) . . . . ?
N1 C1 C4 N3 9.6(5) . . . . ?
N2 C1 C4 N3 -172.1(4) . . . . ?
N1 C1 C4 C5 -170.9(4) . . . . ?
N2 C1 C4 C5 7.5(6) . . . . ?
N3 C4 C5 C6 0.1(6) . . . . ?
C1 C4 C5 C6 -179.4(4) . . . . ?
C4 C5 C6 C7 0.4(6) . . . . ?
C5 C6 C7 C8 -0.6(6) . . . . ?
C4 N3 C8 C7 0.4(5) . . . . ?
Cu1 N3 C8 C7 -172.3(3) . . . . ?
C6 C7 C8 N3 0.2(6) . . . . ?
C13 N4 C9 C10 1.3(7) . . . . ?
C13 N4 C9 C2 -178.2(4) . . . . ?
N2 C2 C9 N4 168.9(4) . . . . ?
C3 C2 C9 N4 -74.5(5) . . . . ?
N2 C2 C9 C10 -10.6(6) . . . . ?
C3 C2 C9 C10 105.9(5) . . . . ?
N4 C9 C10 C11 -1.2(8) . . . . ?
C2 C9 C10 C11 178.3(5) . . . . ?
C9 C10 C11 C12 0.0(8) . . . . ?
C10 C11 C12 C13 0.9(8) . . . . ?
C9 N4 C13 C12 -0.3(8) . . . . ?
C11 C12 C13 N4 -0.8(8) . . . . ?
C18 N5 C14 C15 -0.1(7) . . . . ?
C18 N5 C14 C3 -179.5(4) . . . . ?
N1 C3 C14 N5 46.4(5) . . . . ?
C2 C3 C14 N5 -70.8(5) . . . . ?
N1 C3 C14 C15 -133.0(4) . . . . ?
C2 C3 C14 C15 109.8(4) . . . . ?
N5 C14 C15 C16 -0.4(7) . . . . ?
C3 C14 C15 C16 178.9(4) . . . . ?
C14 C15 C16 C17 0.7(7) . . . . ?
C15 C16 C17 C18 -0.5(8) . . . . ?
C14 N5 C18 C17 0.4(8) . . . . ?
C16 C17 C18 N5 -0.1(9) . . . . ?
C31 P1 C19 C24 12.3(4) . . . . ?
C25 P1 C19 C24 121.6(3) . . . . ?
Cu1 P1 C19 C24 -113.7(3) . . . . ?
C31 P1 C19 C20 -172.8(3) . . . . ?
C25 P1 C19 C20 -63.5(3) . . . . ?
Cu1 P1 C19 C20 61.2(3) . . . . ?
C24 C19 C20 C21 -2.2(6) . . . . ?
P1 C19 C20 C21 -177.3(3) . . . . ?
C19 C20 C21 C22 0.9(6) . . . . ?
C20 C21 C22 C23 0.9(6) . . . . ?
C21 C22 C23 C24 -1.4(7) . . . . ?
C20 C19 C24 C23 1.7(6) . . . . ?
P1 C19 C24 C23 176.4(3) . . . . ?
C22 C23 C24 C19 0.1(6) . . . . ?
C31 P1 C25 C26 80.6(3) . . . . ?
C19 P1 C25 C26 -28.6(4) . . . . ?
Cu1 P1 C25 C26 -150.1(3) . . . . ?
C31 P1 C25 C30 -99.2(3) . . . . ?
C19 P1 C25 C30 151.6(3) . . . . ?
Cu1 P1 C25 C30 30.2(3) . . . . ?
C30 C25 C26 C27 -0.3(6) . . . . ?
P1 C25 C26 C27 179.9(3) . . . . ?
C25 C26 C27 C28 -0.2(6) . . . . ?
C26 C27 C28 C29 0.8(6) . . . . ?
C27 C28 C29 C30 -0.7(6) . . . . ?
C28 C29 C30 C25 0.2(6) . . . . ?
C26 C25 C30 C29 0.4(6) . . . . ?
P1 C25 C30 C29 -179.8(3) . . . . ?
C25 P1 C31 C32 -8.8(4) . . . . ?
C19 P1 C31 C32 99.6(3) . . . . ?
Cu1 P1 C31 C32 -137.9(3) . . . . ?
C25 P1 C31 C36 166.2(3) . . . . ?
C19 P1 C31 C36 -85.4(3) . . . . ?
Cu1 P1 C31 C36 37.1(3) . . . . ?
C36 C31 C32 C33 1.5(6) . . . . ?
P1 C31 C32 C33 176.4(3) . . . . ?
C31 C32 C33 C34 -1.6(6) . . . . ?
C32 C33 C34 C35 0.9(7) . . . . ?
C33 C34 C35 C36 0.0(6) . . . . ?
C32 C31 C36 C35 -0.6(6) . . . . ?
P1 C31 C36 C35 -175.9(3) . . . . ?
C34 C35 C36 C31 -0.1(6) . . . . ?
C49 P2 C37 C42 47.1(3) . . . . ?
C43 P2 C37 C42 155.7(3) . . . . ?
Cu1 P2 C37 C42 -79.2(3) . . . . ?
C49 P2 C37 C38 -144.7(3) . . . . ?
C43 P2 C37 C38 -36.1(4) . . . . ?
Cu1 P2 C37 C38 89.0(3) . . . . ?
C42 C37 C38 C39 0.4(6) . . . . ?
P2 C37 C38 C39 -167.9(3) . . . . ?
C37 C38 C39 C40 0.0(6) . . . . ?
C38 C39 C40 C41 -0.4(6) . . . . ?
C39 C40 C41 C42 0.4(6) . . . . ?
C40 C41 C42 C37 0.1(6) . . . . ?
C38 C37 C42 C41 -0.4(6) . . . . ?
P2 C37 C42 C41 167.9(3) . . . . ?
C37 P2 C43 C48 -39.4(4) . . . . ?
C49 P2 C43 C48 71.3(4) . . . . ?
Cu1 P2 C43 C48 -157.7(3) . . . . ?
C37 P2 C43 C44 142.3(3) . . . . ?
C49 P2 C43 C44 -107.0(3) . . . . ?
Cu1 P2 C43 C44 24.0(4) . . . . ?
C48 C43 C44 C45 -0.8(6) . . . . ?
P2 C43 C44 C45 177.5(3) . . . . ?
C43 C44 C45 C46 1.1(7) . . . . ?
C44 C45 C46 C47 -0.5(7) . . . . ?
C45 C46 C47 C48 -0.3(7) . . . . ?
C44 C43 C48 C47 0.0(6) . . . . ?
P2 C43 C48 C47 -178.3(3) . . . . ?
C46 C47 C48 C43 0.6(6) . . . . ?
C37 P2 C49 C54 -157.4(3) . . . . ?
C43 P2 C49 C54 92.4(3) . . . . ?
Cu1 P2 C49 C54 -38.1(4) . . . . ?
C37 P2 C49 C50 21.9(4) . . . . ?
C43 P2 C49 C50 -88.4(4) . . . . ?
Cu1 P2 C49 C50 141.1(3) . . . . ?
C54 C49 C50 C51 1.6(6) . . . . ?
P2 C49 C50 C51 -177.6(3) . . . . ?
C49 C50 C51 C52 -1.0(6) . . . . ?
C50 C51 C52 C53 -0.2(7) . . . . ?
C51 C52 C53 C54 0.9(7) . . . . ?
C50 C49 C54 C53 -0.9(6) . . . . ?
P2 C49 C54 C53 178.4(3) . . . . ?
C52 C53 C54 C49 -0.3(7) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.380
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.098
_database_code_depnum_ccdc_archive 'CCDC 969083'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_10vivim

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H42 Cu N6 P2, N O3, H2 O'
_chemical_formula_sum            'C54 H44 Cu N7 O4 P2'
_chemical_formula_weight         980.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7485(16)
_cell_length_b                   14.948(2)
_cell_length_c                   16.371(3)
_cell_angle_alpha                86.290(2)
_cell_angle_beta                 73.060(2)
_cell_angle_gamma                70.947(2)
_cell_volume                     2377.0(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6357
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      28.27

_exptl_crystal_description       'rectangular prism'
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.42
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1016
_exptl_absorpt_coefficient_mu    0.582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22415
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.91
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8341
_reflns_number_gt                7641
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0681P)²+1.9062P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8341
_refine_ls_number_parameters     619
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_ref         0.1316
_refine_ls_wR_factor_gt          0.1285
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_restrained_S_all      1.134
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.63498(3) 0.26499(2) 0.25505(2) 0.01343(12) Uani 1 1 d . . .
P1 P 0.42541(7) 0.36050(5) 0.24178(5) 0.01381(17) Uani 1 1 d . . .
P2 P 0.84547(7) 0.27023(5) 0.18061(4) 0.01277(17) Uani 1 1 d . . .
N1 N 0.5842(2) 0.13901(16) 0.30126(14) 0.0129(5) Uani 1 1 d . . .
N2 N 0.4470(2) 0.09204(16) 0.42936(15) 0.0152(5) Uani 1 1 d . . .
N3 N 0.4923(2) 0.01492(16) 0.29589(15) 0.0148(5) Uani 1 1 d . . .
N4 N 0.5914(2) 0.28326(16) 0.39000(14) 0.0147(5) Uani 1 1 d . . .
N5 N 0.3268(3) -0.09175(17) 0.37684(16) 0.0191(5) Uani 1 1 d . . .
N6 N 0.7391(2) 0.09162(17) 0.13131(15) 0.0175(5) Uani 1 1 d . . .
C1 C 0.5200(3) 0.14625(19) 0.38625(17) 0.0138(6) Uani 1 1 d . . .
C2 C 0.4314(3) 0.02960(19) 0.38066(17) 0.0138(6) Uani 1 1 d . . .
C3 C 0.5714(3) 0.06808(19) 0.26012(18) 0.0138(6) Uani 1 1 d . . .
C4 C 0.5278(3) 0.22419(19) 0.43614(17) 0.0139(6) Uani 1 1 d . . .
C5 C 0.4655(3) 0.2359(2) 0.52426(18) 0.0185(6) Uani 1 1 d . . .
H5 H 0.4188 0.1942 0.5541 0.022 Uiso 1 1 calc R . .
C6 C 0.4737(3) 0.3104(2) 0.56725(19) 0.0229(7) Uani 1 1 d . . .
H6 H 0.4336 0.3200 0.6273 0.027 Uiso 1 1 calc R . .
C7 C 0.5415(3) 0.3705(2) 0.52067(19) 0.0228(7) Uani 1 1 d . . .
H7 H 0.5502 0.4210 0.5485 0.027 Uiso 1 1 calc R . .
C8 C 0.5964(3) 0.3555(2) 0.43263(19) 0.0193(6) Uani 1 1 d . . .
H8 H 0.6396 0.3982 0.4010 0.023 Uiso 1 1 calc R . .
C9 C 0.3341(3) -0.0230(2) 0.42349(18) 0.0157(6) Uani 1 1 d . . .
C10 C 0.2530(3) 0.0021(2) 0.50775(19) 0.0198(6) Uani 1 1 d . . .
H10 H 0.2619 0.0502 0.5386 0.024 Uiso 1 1 calc R . .
C11 C 0.1594(3) -0.0446(2) 0.5454(2) 0.0247(7) Uani 1 1 d . . .
H11 H 0.1032 -0.0292 0.6026 0.030 Uiso 1 1 calc R . .
C12 C 0.1491(3) -0.1144(2) 0.4982(2) 0.0268(7) Uani 1 1 d . . .
H12 H 0.0848 -0.1469 0.5219 0.032 Uiso 1 1 calc R . .
C13 C 0.2349(3) -0.1354(2) 0.4153(2) 0.0245(7) Uani 1 1 d . . .
H13 H 0.2281 -0.1839 0.3837 0.029 Uiso 1 1 calc R . .
C14 C 0.6469(3) 0.04713(19) 0.16672(17) 0.0140(6) Uani 1 1 d . . .
C15 C 0.6177(3) -0.0160(2) 0.12150(19) 0.0176(6) Uani 1 1 d . . .
H15 H 0.5521 -0.0462 0.1491 0.021 Uiso 1 1 calc R . .
C16 C 0.6872(3) -0.0333(2) 0.03513(19) 0.0214(7) Uani 1 1 d . . .
H16 H 0.6681 -0.0745 0.0021 0.026 Uiso 1 1 calc R . .
C17 C 0.7850(3) 0.0106(2) -0.00230(19) 0.0212(7) Uani 1 1 d . . .
H17 H 0.8351 -0.0008 -0.0610 0.025 Uiso 1 1 calc R . .
C18 C 0.8076(3) 0.0716(2) 0.04842(19) 0.0210(7) Uani 1 1 d . . .
H18 H 0.8755 0.1008 0.0228 0.025 Uiso 1 1 calc R . .
C19 C 0.3963(3) 0.4881(2) 0.24875(18) 0.0165(6) Uani 1 1 d . . .
C20 C 0.5125(3) 0.5180(2) 0.22344(19) 0.0205(7) Uani 1 1 d . . .
H20 H 0.6015 0.4722 0.2068 0.025 Uiso 1 1 calc R . .
C21 C 0.4990(3) 0.6137(2) 0.22248(19) 0.0228(7) Uani 1 1 d . . .
H21 H 0.5783 0.6331 0.2045 0.027 Uiso 1 1 calc R . .
C22 C 0.3694(4) 0.6810(2) 0.2479(2) 0.0267(7) Uani 1 1 d . . .
H22 H 0.3602 0.7464 0.2460 0.032 Uiso 1 1 calc R . .
C23 C 0.2526(3) 0.6529(2) 0.2761(2) 0.0255(7) Uani 1 1 d . . .
H23 H 0.1642 0.6990 0.2954 0.031 Uiso 1 1 calc R . .
C24 C 0.2658(3) 0.5570(2) 0.2760(2) 0.0220(7) Uani 1 1 d . . .
H24 H 0.1861 0.5380 0.2945 0.026 Uiso 1 1 calc R . .
C25 C 0.3779(3) 0.3436(2) 0.14563(18) 0.0159(6) Uani 1 1 d . . .
C26 C 0.4673(3) 0.2696(2) 0.08792(19) 0.0220(7) Uani 1 1 d . . .
H26 H 0.5483 0.2293 0.1000 0.026 Uiso 1 1 calc R . .
C27 C 0.4396(4) 0.2538(2) 0.0125(2) 0.0279(7) Uani 1 1 d . . .
H27 H 0.5015 0.2031 -0.0260 0.033 Uiso 1 1 calc R . .
C28 C 0.3213(3) 0.3124(2) -0.0055(2) 0.0268(7) Uani 1 1 d . . .
H28 H 0.3018 0.3017 -0.0564 0.032 Uiso 1 1 calc R . .
C29 C 0.2310(3) 0.3870(2) 0.0511(2) 0.0275(8) Uani 1 1 d . . .
H29 H 0.1506 0.4274 0.0383 0.033 Uiso 1 1 calc R . .
C30 C 0.2581(3) 0.4026(2) 0.1266(2) 0.0225(7) Uani 1 1 d . . .
H30 H 0.1956 0.4531 0.1652 0.027 Uiso 1 1 calc R . .
C31 C 0.2882(3) 0.3396(2) 0.33120(18) 0.0156(6) Uani 1 1 d . . .
C32 C 0.2408(3) 0.2648(2) 0.3233(2) 0.0195(6) Uani 1 1 d . . .
H32 H 0.2692 0.2326 0.2696 0.023 Uiso 1 1 calc R . .
C33 C 0.1527(3) 0.2365(2) 0.3930(2) 0.0211(7) Uani 1 1 d . . .
H33 H 0.1209 0.1859 0.3863 0.025 Uiso 1 1 calc R . .
C34 C 0.1113(3) 0.2827(2) 0.4724(2) 0.0276(8) Uani 1 1 d . . .
H34 H 0.0530 0.2629 0.5204 0.033 Uiso 1 1 calc R . .
C35 C 0.1563(3) 0.3587(3) 0.4808(2) 0.0281(8) Uani 1 1 d . . .
H35 H 0.1262 0.3914 0.5345 0.034 Uiso 1 1 calc R . .
C36 C 0.2446(3) 0.3867(2) 0.41147(19) 0.0232(7) Uani 1 1 d . . .
H36 H 0.2757 0.4376 0.4182 0.028 Uiso 1 1 calc R . .
C37 C 0.8805(3) 0.3739(2) 0.21276(19) 0.0156(6) Uani 1 1 d . . .
C38 C 0.9049(3) 0.3742(2) 0.29225(19) 0.0198(6) Uani 1 1 d . . .
H38 H 0.9130 0.3192 0.3255 0.024 Uiso 1 1 calc R . .
C39 C 0.9173(3) 0.4548(2) 0.3229(2) 0.0264(7) Uani 1 1 d . . .
H39 H 0.9361 0.4536 0.3762 0.032 Uiso 1 1 calc R . .
C40 C 0.9027(3) 0.5366(2) 0.2766(2) 0.0277(8) Uani 1 1 d . . .
H40 H 0.9089 0.5918 0.2987 0.033 Uiso 1 1 calc R . .
C41 C 0.8790(3) 0.5370(2) 0.1975(2) 0.0273(7) Uani 1 1 d . . .
H41 H 0.8696 0.5927 0.1652 0.033 Uiso 1 1 calc R . .
C42 C 0.8687(3) 0.4565(2) 0.1649(2) 0.0205(7) Uani 1 1 d . . .
H42 H 0.8537 0.4573 0.1105 0.025 Uiso 1 1 calc R . .
C43 C 0.8783(3) 0.2806(2) 0.06419(18) 0.0154(6) Uani 1 1 d . . .
C44 C 0.7676(3) 0.3295(2) 0.03197(19) 0.0214(7) Uani 1 1 d . . .
H44 H 0.6790 0.3573 0.0704 0.026 Uiso 1 1 calc R . .
C45 C 0.7864(3) 0.3377(2) -0.0560(2) 0.0268(7) Uani 1 1 d . . .
H45 H 0.7114 0.3720 -0.0771 0.032 Uiso 1 1 calc R . .
C46 C 0.9159(3) 0.2952(2) -0.1127(2) 0.0279(8) Uani 1 1 d . . .
H46 H 0.9283 0.2996 -0.1726 0.033 Uiso 1 1 calc R . .
C47 C 1.0270(3) 0.2464(2) -0.0822(2) 0.0247(7) Uani 1 1 d . . .
H47 H 1.1151 0.2180 -0.1210 0.030 Uiso 1 1 calc R . .
C48 C 1.0079(3) 0.2397(2) 0.00577(18) 0.0193(6) Uani 1 1 d . . .
H48 H 1.0840 0.2068 0.0265 0.023 Uiso 1 1 calc R . .
C49 C 0.9933(3) 0.17102(19) 0.19481(17) 0.0132(6) Uani 1 1 d . . .
C50 C 1.1261(3) 0.1779(2) 0.17356(18) 0.0155(6) Uani 1 1 d . . .
H50 H 1.1415 0.2351 0.1521 0.019 Uiso 1 1 calc R . .
C51 C 1.2357(3) 0.1007(2) 0.18397(18) 0.0182(6) Uani 1 1 d . . .
H51 H 1.3257 0.1053 0.1684 0.022 Uiso 1 1 calc R . .
C52 C 1.2142(3) 0.0174(2) 0.21689(18) 0.0199(7) Uani 1 1 d . . .
H52 H 1.2889 -0.0345 0.2247 0.024 Uiso 1 1 calc R . .
C53 C 1.0823(3) 0.0100(2) 0.23862(18) 0.0190(6) Uani 1 1 d . . .
H53 H 1.0673 -0.0471 0.2610 0.023 Uiso 1 1 calc R . .
C54 C 0.9718(3) 0.0867(2) 0.22744(17) 0.0162(6) Uani 1 1 d . . .
H54 H 0.8823 0.0814 0.2421 0.019 Uiso 1 1 calc R . .
N7 N 0.8697(3) 0.83893(18) 0.31602(16) 0.0236(6) Uani 1 1 d . . .
O1 O 0.9689(2) 0.83570(16) 0.34334(14) 0.0279(5) Uani 1 1 d . . .
O2 O 0.7970(3) 0.91685(18) 0.29701(18) 0.0462(7) Uani 1 1 d . . .
O3 O 0.8433(3) 0.76450(18) 0.30835(17) 0.0415(7) Uani 1 1 d . . .
O4 O 0.6111(3) 0.79026(17) 0.24087(16) 0.0326(6) Uani 1 1 d D . .
H4A H 0.542(3) 0.833(2) 0.270(2) 0.049 Uiso 1 1 d D . .
H4B H 0.674(3) 0.794(3) 0.260(3) 0.049 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
Cu1 N4 2.137(2) . ?
Cu1 N1 2.160(2) . ?
Cu1 P2 2.2597(8) . ?
Cu1 P1 2.3032(8) . ?
P1 C19 1.834(3) . ?
P1 C31 1.844(3) . ?
P1 C25 1.846(3) . ?
P2 C43 1.840(3) . ?
P2 C49 1.846(3) . ?
P2 C37 1.851(3) . ?
N1 C1 1.355(4) . ?
N1 C3 1.355(4) . ?
N2 C1 1.338(4) . ?
N2 C2 1.346(4) . ?
N3 C3 1.337(4) . ?
N3 C2 1.349(4) . ?
N4 C8 1.346(4) . ?
N4 C4 1.351(4) . ?
N5 C13 1.343(4) . ?
N5 C9 1.355(4) . ?
N6 C18 1.342(4) . ?
N6 C14 1.344(4) . ?
C1 C4 1.502(4) . ?
C2 C9 1.497(4) . ?
C3 C14 1.506(4) . ?
C4 C5 1.398(4) . ?
C5 C6 1.395(4) . ?
C6 C7 1.391(4) . ?
C7 C8 1.391(4) . ?
C9 C10 1.398(4) . ?
C10 C11 1.386(4) . ?
C11 C12 1.389(5) . ?
C12 C13 1.388(5) . ?
C14 C15 1.398(4) . ?
C15 C16 1.389(4) . ?
C16 C17 1.391(4) . ?
C17 C18 1.394(4) . ?
C19 C20 1.404(4) . ?
C19 C24 1.407(4) . ?
C20 C21 1.389(4) . ?
C21 C22 1.388(5) . ?
C22 C23 1.396(5) . ?
C23 C24 1.393(4) . ?
C25 C26 1.397(4) . ?
C25 C30 1.410(4) . ?
C26 C27 1.402(4) . ?
C27 C28 1.390(5) . ?
C28 C29 1.396(5) . ?
C29 C30 1.400(4) . ?
C31 C32 1.398(4) . ?
C31 C36 1.410(4) . ?
C32 C33 1.395(4) . ?
C33 C34 1.394(5) . ?
C34 C35 1.400(5) . ?
C35 C36 1.391(5) . ?
C37 C38 1.401(4) . ?
C37 C42 1.407(4) . ?
C38 C39 1.394(4) . ?
C39 C40 1.384(5) . ?
C40 C41 1.392(5) . ?
C41 C42 1.396(4) . ?
C43 C48 1.405(4) . ?
C43 C44 1.406(4) . ?
C44 C45 1.397(4) . ?
C45 C46 1.396(5) . ?
C46 C47 1.393(5) . ?
C47 C48 1.396(4) . ?
C49 C54 1.399(4) . ?
C49 C50 1.404(4) . ?
C50 C51 1.398(4) . ?
C51 C52 1.387(4) . ?
C52 C53 1.397(4) . ?
C53 C54 1.403(4) . ?
N7 O2 1.251(4) . ?
N7 O3 1.256(4) . ?
N7 O1 1.258(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
N4 Cu1 N1 78.22(9) . . ?
N4 Cu1 P2 113.55(7) . . ?
N1 Cu1 P2 125.95(6) . . ?
N4 Cu1 P1 97.87(7) . . ?
N1 Cu1 P1 99.93(6) . . ?
P2 Cu1 P1 127.66(3) . . ?
C19 P1 C31 104.68(13) . . ?
C19 P1 C25 104.77(13) . . ?
C31 P1 C25 104.14(13) . . ?
C19 P1 Cu1 114.97(10) . . ?
C31 P1 Cu1 108.87(9) . . ?
C25 P1 Cu1 118.11(10) . . ?
C43 P2 C49 104.94(13) . . ?
C43 P2 C37 103.13(13) . . ?
C49 P2 C37 102.07(13) . . ?
C43 P2 Cu1 116.46(9) . . ?
C49 P2 Cu1 116.28(9) . . ?
C37 P2 Cu1 112.20(9) . . ?
C1 N1 C3 113.9(2) . . ?
C1 N1 Cu1 111.92(18) . . ?
C3 N1 Cu1 131.57(18) . . ?
C1 N2 C2 114.8(2) . . ?
C3 N3 C2 115.8(2) . . ?
C8 N4 C4 117.3(2) . . ?
C8 N4 Cu1 127.64(19) . . ?
C4 N4 Cu1 113.83(18) . . ?
C13 N5 C9 116.5(3) . . ?
C18 N6 C14 117.0(2) . . ?
N2 C1 N1 125.9(3) . . ?
N2 C1 C4 117.0(2) . . ?
N1 C1 C4 117.1(2) . . ?
N2 C2 N3 124.4(3) . . ?
N2 C2 C9 117.1(2) . . ?
N3 C2 C9 118.4(2) . . ?
N3 C3 N1 124.7(2) . . ?
N3 C3 C14 115.8(2) . . ?
N1 C3 C14 119.5(2) . . ?
N4 C4 C5 123.3(3) . . ?
N4 C4 C1 115.9(2) . . ?
C5 C4 C1 120.7(3) . . ?
C6 C5 C4 118.3(3) . . ?
C7 C6 C5 118.8(3) . . ?
C6 C7 C8 118.9(3) . . ?
N4 C8 C7 123.2(3) . . ?
N5 C9 C10 123.1(3) . . ?
N5 C9 C2 117.4(2) . . ?
C10 C9 C2 119.4(3) . . ?
C11 C10 C9 118.8(3) . . ?
C10 C11 C12 118.9(3) . . ?
C13 C12 C11 118.3(3) . . ?
N5 C13 C12 124.4(3) . . ?
N6 C14 C15 123.6(3) . . ?
N6 C14 C3 117.2(2) . . ?
C15 C14 C3 119.3(3) . . ?
C16 C15 C14 118.3(3) . . ?
C15 C16 C17 119.0(3) . . ?
C16 C17 C18 118.4(3) . . ?
N6 C18 C17 123.7(3) . . ?
C20 C19 C24 118.5(3) . . ?
C20 C19 P1 117.2(2) . . ?
C24 C19 P1 124.2(2) . . ?
C21 C20 C19 120.8(3) . . ?
C22 C21 C20 120.0(3) . . ?
C21 C22 C23 120.2(3) . . ?
C24 C23 C22 119.9(3) . . ?
C23 C24 C19 120.5(3) . . ?
C26 C25 C30 118.5(3) . . ?
C26 C25 P1 118.0(2) . . ?
C30 C25 P1 123.5(2) . . ?
C25 C26 C27 121.2(3) . . ?
C28 C27 C26 119.8(3) . . ?
C27 C28 C29 119.9(3) . . ?
C28 C29 C30 120.4(3) . . ?
C29 C30 C25 120.2(3) . . ?
C32 C31 C36 118.6(3) . . ?
C32 C31 P1 118.7(2) . . ?
C36 C31 P1 122.0(2) . . ?
C33 C32 C31 121.2(3) . . ?
C34 C33 C32 119.9(3) . . ?
C33 C34 C35 119.4(3) . . ?
C36 C35 C34 120.7(3) . . ?
C35 C36 C31 120.2(3) . . ?
C38 C37 C42 118.7(3) . . ?
C38 C37 P2 118.5(2) . . ?
C42 C37 P2 122.4(2) . . ?
C39 C38 C37 120.3(3) . . ?
C40 C39 C38 121.0(3) . . ?
C39 C40 C41 119.2(3) . . ?
C40 C41 C42 120.7(3) . . ?
C41 C42 C37 120.1(3) . . ?
C48 C43 C44 118.3(3) . . ?
C48 C43 P2 123.1(2) . . ?
C44 C43 P2 118.5(2) . . ?
C45 C44 C43 120.8(3) . . ?
C46 C45 C44 119.8(3) . . ?
C47 C46 C45 120.4(3) . . ?
C46 C47 C48 119.5(3) . . ?
C47 C48 C43 121.2(3) . . ?
C54 C49 C50 119.3(3) . . ?
C54 C49 P2 118.9(2) . . ?
C50 C49 P2 121.8(2) . . ?
C51 C50 C49 120.1(3) . . ?
C52 C51 C50 120.5(3) . . ?
C51 C52 C53 119.8(3) . . ?
C52 C53 C54 120.1(3) . . ?
C49 C54 C53 120.2(3) . . ?
O2 N7 O3 120.3(3) . . ?
O2 N7 O1 119.5(3) . . ?
O3 N7 O1 120.2(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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 Cu1 P1 C19 75.46(12) . . . . ?
N1 Cu1 P1 C19 154.80(12) . . . . ?
P2 Cu1 P1 C19 -52.57(11) . . . . ?
N4 Cu1 P1 C31 -41.58(12) . . . . ?
N1 Cu1 P1 C31 37.76(12) . . . . ?
P2 Cu1 P1 C31 -169.61(10) . . . . ?
N4 Cu1 P1 C25 -159.96(12) . . . . ?
N1 Cu1 P1 C25 -80.62(12) . . . . ?
P2 Cu1 P1 C25 72.01(11) . . . . ?
N4 Cu1 P2 C43 -167.44(12) . . . . ?
N1 Cu1 P2 C43 100.21(13) . . . . ?
P1 Cu1 P2 C43 -45.77(11) . . . . ?
N4 Cu1 P2 C49 68.02(12) . . . . ?
N1 Cu1 P2 C49 -24.33(13) . . . . ?
P1 Cu1 P2 C49 -170.31(10) . . . . ?
N4 Cu1 P2 C37 -48.94(12) . . . . ?
N1 Cu1 P2 C37 -141.29(13) . . . . ?
P1 Cu1 P2 C37 72.73(11) . . . . ?
N4 Cu1 N1 C1 15.37(18) . . . . ?
P2 Cu1 N1 C1 126.04(16) . . . . ?
P1 Cu1 N1 C1 -80.68(18) . . . . ?
N4 Cu1 N1 C3 175.6(2) . . . . ?
P2 Cu1 N1 C3 -73.7(2) . . . . ?
P1 Cu1 N1 C3 79.6(2) . . . . ?
N1 Cu1 N4 C8 179.6(3) . . . . ?
P2 Cu1 N4 C8 55.3(2) . . . . ?
P1 Cu1 N4 C8 -81.8(2) . . . . ?
N1 Cu1 N4 C4 -13.60(18) . . . . ?
P2 Cu1 N4 C4 -137.89(17) . . . . ?
P1 Cu1 N4 C4 84.96(18) . . . . ?
C2 N2 C1 N1 -4.3(4) . . . . ?
C2 N2 C1 C4 173.6(2) . . . . ?
C3 N1 C1 N2 -1.3(4) . . . . ?
Cu1 N1 C1 N2 162.7(2) . . . . ?
C3 N1 C1 C4 -179.1(2) . . . . ?
Cu1 N1 C1 C4 -15.2(3) . . . . ?
C1 N2 C2 N3 5.4(4) . . . . ?
C1 N2 C2 C9 -171.4(2) . . . . ?
C3 N3 C2 N2 -0.7(4) . . . . ?
C3 N3 C2 C9 175.9(2) . . . . ?
C2 N3 C3 N1 -5.7(4) . . . . ?
C2 N3 C3 C14 176.1(2) . . . . ?
C1 N1 C3 N3 6.6(4) . . . . ?
Cu1 N1 C3 N3 -153.3(2) . . . . ?
C1 N1 C3 C14 -175.2(2) . . . . ?
Cu1 N1 C3 C14 24.8(4) . . . . ?
C8 N4 C4 C5 1.5(4) . . . . ?
Cu1 N4 C4 C5 -166.8(2) . . . . ?
C8 N4 C4 C1 178.1(2) . . . . ?
Cu1 N4 C4 C1 9.9(3) . . . . ?
N2 C1 C4 N4 -174.2(2) . . . . ?
N1 C1 C4 N4 3.9(4) . . . . ?
N2 C1 C4 C5 2.6(4) . . . . ?
N1 C1 C4 C5 -179.4(2) . . . . ?
N4 C4 C5 C6 -2.4(4) . . . . ?
C1 C4 C5 C6 -178.9(3) . . . . ?
C4 C5 C6 C7 0.9(4) . . . . ?
C5 C6 C7 C8 1.3(5) . . . . ?
C4 N4 C8 C7 0.9(4) . . . . ?
Cu1 N4 C8 C7 167.3(2) . . . . ?
C6 C7 C8 N4 -2.3(5) . . . . ?
C13 N5 C9 C10 0.9(4) . . . . ?
C13 N5 C9 C2 -177.4(3) . . . . ?
N2 C2 C9 N5 -174.4(2) . . . . ?
N3 C2 C9 N5 8.7(4) . . . . ?
N2 C2 C9 C10 7.3(4) . . . . ?
N3 C2 C9 C10 -169.6(3) . . . . ?
N5 C9 C10 C11 -0.8(4) . . . . ?
C2 C9 C10 C11 177.4(3) . . . . ?
C9 C10 C11 C12 -0.2(4) . . . . ?
C10 C11 C12 C13 1.0(5) . . . . ?
C9 N5 C13 C12 0.0(5) . . . . ?
C11 C12 C13 N5 -0.9(5) . . . . ?
C18 N6 C14 C15 -1.5(4) . . . . ?
C18 N6 C14 C3 179.0(3) . . . . ?
N3 C3 C14 N6 -172.6(2) . . . . ?
N1 C3 C14 N6 9.1(4) . . . . ?
N3 C3 C14 C15 7.8(4) . . . . ?
N1 C3 C14 C15 -170.5(2) . . . . ?
N6 C14 C15 C16 -0.4(4) . . . . ?
C3 C14 C15 C16 179.2(3) . . . . ?
C14 C15 C16 C17 1.7(4) . . . . ?
C15 C16 C17 C18 -1.1(5) . . . . ?
C14 N6 C18 C17 2.1(4) . . . . ?
C16 C17 C18 N6 -0.9(5) . . . . ?
C31 P1 C19 C20 147.1(2) . . . . ?
C25 P1 C19 C20 -103.6(2) . . . . ?
Cu1 P1 C19 C20 27.7(3) . . . . ?
C31 P1 C19 C24 -34.2(3) . . . . ?
C25 P1 C19 C24 75.1(3) . . . . ?
Cu1 P1 C19 C24 -153.6(2) . . . . ?
C24 C19 C20 C21 -2.2(4) . . . . ?
P1 C19 C20 C21 176.6(2) . . . . ?
C19 C20 C21 C22 0.9(5) . . . . ?
C20 C21 C22 C23 1.3(5) . . . . ?
C21 C22 C23 C24 -2.2(5) . . . . ?
C22 C23 C24 C19 0.9(5) . . . . ?
C20 C19 C24 C23 1.3(4) . . . . ?
P1 C19 C24 C23 -177.4(2) . . . . ?
C19 P1 C25 C26 133.5(2) . . . . ?
C31 P1 C25 C26 -116.8(2) . . . . ?
Cu1 P1 C25 C26 4.0(3) . . . . ?
C19 P1 C25 C30 -45.0(3) . . . . ?
C31 P1 C25 C30 64.7(3) . . . . ?
Cu1 P1 C25 C30 -174.5(2) . . . . ?
C30 C25 C26 C27 0.0(5) . . . . ?
P1 C25 C26 C27 -178.5(2) . . . . ?
C25 C26 C27 C28 0.0(5) . . . . ?
C26 C27 C28 C29 0.3(5) . . . . ?
C27 C28 C29 C30 -0.7(5) . . . . ?
C28 C29 C30 C25 0.7(5) . . . . ?
C26 C25 C30 C29 -0.4(4) . . . . ?
P1 C25 C30 C29 178.1(2) . . . . ?
C19 P1 C31 C32 151.2(2) . . . . ?
C25 P1 C31 C32 41.5(3) . . . . ?
Cu1 P1 C31 C32 -85.3(2) . . . . ?
C19 P1 C31 C36 -38.7(3) . . . . ?
C25 P1 C31 C36 -148.5(2) . . . . ?
Cu1 P1 C31 C36 84.7(2) . . . . ?
C36 C31 C32 C33 -0.1(4) . . . . ?
P1 C31 C32 C33 170.3(2) . . . . ?
C31 C32 C33 C34 -0.6(4) . . . . ?
C32 C33 C34 C35 1.5(4) . . . . ?
C33 C34 C35 C36 -1.7(5) . . . . ?
C34 C35 C36 C31 1.0(5) . . . . ?
C32 C31 C36 C35 -0.1(4) . . . . ?
P1 C31 C36 C35 -170.1(2) . . . . ?
C43 P2 C37 C38 -161.6(2) . . . . ?
C49 P2 C37 C38 -52.9(2) . . . . ?
Cu1 P2 C37 C38 72.3(2) . . . . ?
C43 P2 C37 C42 25.6(3) . . . . ?
C49 P2 C37 C42 134.3(2) . . . . ?
Cu1 P2 C37 C42 -100.5(2) . . . . ?
C42 C37 C38 C39 -0.1(4) . . . . ?
P2 C37 C38 C39 -173.2(2) . . . . ?
C37 C38 C39 C40 1.5(5) . . . . ?
C38 C39 C40 C41 -1.7(5) . . . . ?
C39 C40 C41 C42 0.5(5) . . . . ?
C40 C41 C42 C37 0.9(5) . . . . ?
C38 C37 C42 C41 -1.0(4) . . . . ?
P2 C37 C42 C41 171.8(2) . . . . ?
C49 P2 C43 C48 -17.0(3) . . . . ?
C37 P2 C43 C48 89.5(3) . . . . ?
Cu1 P2 C43 C48 -147.2(2) . . . . ?
C49 P2 C43 C44 161.1(2) . . . . ?
C37 P2 C43 C44 -92.4(2) . . . . ?
Cu1 P2 C43 C44 31.0(3) . . . . ?
C48 C43 C44 C45 -0.4(4) . . . . ?
P2 C43 C44 C45 -178.7(2) . . . . ?
C43 C44 C45 C46 1.4(5) . . . . ?
C44 C45 C46 C47 -1.4(5) . . . . ?
C45 C46 C47 C48 0.4(5) . . . . ?
C46 C47 C48 C43 0.5(5) . . . . ?
C44 C43 C48 C47 -0.5(4) . . . . ?
P2 C43 C48 C47 177.6(2) . . . . ?
C43 P2 C49 C54 -111.2(2) . . . . ?
C37 P2 C49 C54 141.5(2) . . . . ?
Cu1 P2 C49 C54 19.1(2) . . . . ?
C43 P2 C49 C50 68.6(2) . . . . ?
C37 P2 C49 C50 -38.7(3) . . . . ?
Cu1 P2 C49 C50 -161.13(19) . . . . ?
C54 C49 C50 C51 0.8(4) . . . . ?
P2 C49 C50 C51 -179.0(2) . . . . ?
C49 C50 C51 C52 -1.3(4) . . . . ?
C50 C51 C52 C53 1.0(4) . . . . ?
C51 C52 C53 C54 -0.2(4) . . . . ?
C50 C49 C54 C53 -0.1(4) . . . . ?
P2 C49 C54 C53 179.7(2) . . . . ?
C52 C53 C54 C49 -0.2(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.055
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.085
_database_code_depnum_ccdc_archive 'CCDC 969084'
