# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_nd1120
_database_code_depnum_ccdc_archive 'CCDC 1522540'
_audit_update_record             
;
2016-12-13 deposited with the CCDC.
2017-09-19 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C70 H58 Cu2 N8 P4, 2(Cl O4), 0.5(C H2Cl2), 2.5(C H4 O)'
_chemical_formula_sum            'C73 H69 Cl3 Cu2 N8 O10.50 P4'
_chemical_formula_weight         1583.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_sapce_group_name_Hall  '-P 1'

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

_cell_length_a                   12.8814(18)
_cell_length_b                   14.442(2)
_cell_length_c                   22.538(3)
_cell_angle_alpha                107.055(2)
_cell_angle_beta                 94.260(2)
_cell_angle_gamma                111.323(2)
_cell_volume                     3656.2(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9995
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      28.25

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1632
_exptl_absorpt_coefficient_mu    0.843
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8902
_exptl_absorpt_correction_T_max  0.9830
_exptl_absorpt_process_details   'SADABS, Sheldrick, 2008'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(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  'Bruker Kappa X8-APEX-II'
_diffrn_measurement_method       'combination of ω and φ-scans '
_diffrn_detector_area_resol_mean 8.33
_diffrn_reflns_number            49906
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         0.97
_diffrn_reflns_theta_max         28.30
_reflns_number_total             18007
_reflns_number_gt                14685
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX-II v2010-7'
_computing_cell_refinement       'Bruker SAINT v7.66A'
_computing_data_reduction        'Bruker SAINT v7.66A'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

One of the perchlorate anions exhibits positional disorder of three of the
four oxygens.  These were split and the site occupancies refined and
summed to unity yielding approximately 0.8:0.2 site ratio.

Partial occupancy ethanol and dichloromethane molecules of crystallization
were located from a difference Fourier map.  Occupancies were initially 
refined for these atoms.  Some refined to near 50% occupancy while others
had partial, split occupancies.  Only hydrogens on the dichloromethane
were included.  The ethanol hydrogens could not be reliably located, but
were included in the chemical formula.  The dichloromethane was refined
with anisotropic thermal parameters and the ethanol molecules were 
refined with isotropic thermal parameters.

The amide hydrogen atoms of N3, N5, N6 and N8 were located from a difference
Fourier map and included in their observed positions and allowed to refine.
Their thermal parameters were tied to that of the nitrogen to which they are
bonded.  
;

_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)+(0.0548P)²+3.4403P] 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         18007
_refine_ls_number_parameters     940
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_ref         0.1111
_refine_ls_wR_factor_gt          0.1031
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_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 0.86964(2) 0.54513(2) 0.318138(12) 0.01823(7) Uani 1 1 d . . .
Cu2 Cu 0.49137(2) 0.182386(19) 0.176964(11) 0.01512(6) Uani 1 1 d . . .
P1 P 0.78829(5) 0.40419(4) 0.34955(2) 0.01856(11) Uani 1 1 d . . .
P2 P 0.35474(4) 0.19761(4) 0.12011(2) 0.01570(10) Uani 1 1 d . . .
P3 P 0.77193(4) 0.52061(4) 0.22395(2) 0.01575(10) Uani 1 1 d . . .
P4 P 0.49021(5) 0.03176(4) 0.18304(3) 0.01756(11) Uani 1 1 d . . .
N1 N 0.92231(16) 0.68198(15) 0.39717(9) 0.0216(4) Uani 1 1 d . . .
N2 N 1.04474(15) 0.60411(15) 0.32073(9) 0.0208(4) Uani 1 1 d . . .
N3 N 0.64841(15) 0.32507(15) 0.31290(9) 0.0190(4) Uani 1 1 d . . .
H3 H 0.640(2) 0.274(2) 0.2876(13) 0.023 Uiso 1 1 d . . .
N4 N 0.49025(14) 0.31096(13) 0.24845(8) 0.0150(3) Uani 1 1 d . . .
N5 N 0.33700(15) 0.29346(14) 0.17796(8) 0.0178(3) Uani 1 1 d . . .
H5 H 0.293(2) 0.315(2) 0.1724(13) 0.021 Uiso 1 1 d . . .
N6 N 0.69291(15) 0.38997(14) 0.17801(8) 0.0165(3) Uani 1 1 d . . .
H6 H 0.626(2) 0.367(2) 0.1823(12) 0.020 Uiso 1 1 d . . .
N7 N 0.65883(14) 0.21615(13) 0.16678(8) 0.0156(3) Uani 1 1 d . . .
N8 N 0.61685(16) 0.04206(15) 0.16151(9) 0.0217(4) Uani 1 1 d . . .
H8 H 0.643(2) -0.005(2) 0.1591(13) 0.026 Uiso 1 1 d . . .
C1 C 1.1036(2) 0.57025(19) 0.28030(11) 0.0253(5) Uani 1 1 d . . .
H1A H 1.0633 0.5099 0.2434 0.030 Uiso 1 1 calc R . .
C2 C 1.2228(2) 0.6191(2) 0.28928(13) 0.0308(5) Uani 1 1 d . . .
H2A H 1.2614 0.5931 0.2586 0.037 Uiso 1 1 calc R . .
C4 C 1.2823(2) 0.7048(2) 0.34304(14) 0.0334(6) Uani 1 1 d . . .
H4A H 1.3630 0.7376 0.3506 0.040 Uiso 1 1 calc R . .
C5 C 1.22265(19) 0.74378(19) 0.38689(12) 0.0278(5) Uani 1 1 d . . .
C6 C 1.10308(18) 0.69175(17) 0.37292(11) 0.0211(4) Uani 1 1 d . . .
C7 C 1.2779(2) 0.8329(2) 0.44411(14) 0.0374(6) Uani 1 1 d . . .
H7A H 1.3586 0.8671 0.4543 0.045 Uiso 1 1 calc R . .
C8 C 1.2169(2) 0.8690(2) 0.48362(14) 0.0394(7) Uani 1 1 d . . .
H8A H 1.2555 0.9279 0.5214 0.047 Uiso 1 1 calc R . .
C9 C 1.0950(2) 0.82032(19) 0.46989(12) 0.0302(5) Uani 1 1 d . . .
C10 C 1.03830(19) 0.73177(17) 0.41416(10) 0.0221(4) Uani 1 1 d . . .
C11 C 1.0284(2) 0.8569(2) 0.50857(13) 0.0431(7) Uani 1 1 d . . .
H11A H 1.0635 0.9166 0.5464 0.052 Uiso 1 1 calc R . .
C12 C 0.9123(2) 0.8065(2) 0.49175(13) 0.0429(7) Uani 1 1 d . . .
H12A H 0.8661 0.8302 0.5179 0.051 Uiso 1 1 calc R . .
C13 C 0.8625(2) 0.7190(2) 0.43525(11) 0.0302(5) Uani 1 1 d . . .
H13A H 0.7818 0.6848 0.4239 0.036 Uiso 1 1 calc R . .
C14 C 0.56691(17) 0.36429(16) 0.30441(9) 0.0176(4) Uani 1 1 d . . .
C15 C 0.56425(19) 0.45198(18) 0.34960(10) 0.0227(4) Uani 1 1 d . . .
H15A H 0.6190 0.4882 0.3883 0.027 Uiso 1 1 calc R . .
C16 C 0.4792(2) 0.48545(18) 0.33679(11) 0.0245(5) Uani 1 1 d . . .
H16A H 0.4751 0.5449 0.3672 0.029 Uiso 1 1 calc R . .
C17 C 0.40071(19) 0.43285(17) 0.28022(10) 0.0206(4) Uani 1 1 d . . .
H17A H 0.3421 0.4549 0.2712 0.025 Uiso 1 1 calc R . .
C18 C 0.41007(17) 0.34611(16) 0.23657(9) 0.0160(4) Uani 1 1 d . . .
C19 C 0.84681(19) 0.30382(18) 0.33120(10) 0.0237(5) Uani 1 1 d . . .
C20 C 0.7996(2) 0.2099(2) 0.34418(14) 0.0371(6) Uani 1 1 d . . .
H20A H 0.7326 0.1945 0.3613 0.045 Uiso 1 1 calc R . .
C21 C 0.8519(3) 0.1392(2) 0.33178(17) 0.0478(8) Uani 1 1 d . . .
H21A H 0.8199 0.0751 0.3403 0.057 Uiso 1 1 calc R . .
C22 C 0.9495(3) 0.1608(2) 0.30729(15) 0.0442(7) Uani 1 1 d . . .
H22A H 0.9846 0.1120 0.2993 0.053 Uiso 1 1 calc R . .
C23 C 0.9959(2) 0.2533(2) 0.29437(13) 0.0385(6) Uani 1 1 d . . .
H23A H 1.0633 0.2685 0.2776 0.046 Uiso 1 1 calc R . .
C24 C 0.9442(2) 0.3246(2) 0.30590(11) 0.0286(5) Uani 1 1 d . . .
H24A H 0.9759 0.3878 0.2964 0.034 Uiso 1 1 calc R . .
C25 C 0.78315(19) 0.42963(18) 0.43322(10) 0.0225(4) Uani 1 1 d . . .
C26 C 0.6916(2) 0.3692(2) 0.45420(12) 0.0312(5) Uani 1 1 d . . .
H26A H 0.6286 0.3117 0.4244 0.037 Uiso 1 1 calc R . .
C27 C 0.6927(3) 0.3933(2) 0.51859(13) 0.0393(6) Uani 1 1 d . . .
H27A H 0.6308 0.3519 0.5329 0.047 Uiso 1 1 calc R . .
C28 C 0.7847(3) 0.4780(2) 0.56210(12) 0.0401(7) Uani 1 1 d . . .
H28A H 0.7851 0.4948 0.6062 0.048 Uiso 1 1 calc R . .
C29 C 0.8754(2) 0.5378(2) 0.54165(11) 0.0353(6) Uani 1 1 d . . .
H29A H 0.9382 0.5954 0.5716 0.042 Uiso 1 1 calc R . .
C30 C 0.8748(2) 0.5139(2) 0.47731(11) 0.0274(5) Uani 1 1 d . . .
H30A H 0.9373 0.5552 0.4633 0.033 Uiso 1 1 calc R . .
C31 C 0.38000(18) 0.24927(17) 0.05577(10) 0.0194(4) Uani 1 1 d . . .
C32 C 0.4805(2) 0.2593(2) 0.03363(11) 0.0264(5) Uani 1 1 d . . .
H32A H 0.5292 0.2314 0.0487 0.032 Uiso 1 1 calc R . .
C33 C 0.5098(2) 0.3097(2) -0.01018(13) 0.0385(6) Uani 1 1 d . . .
H33A H 0.5775 0.3151 -0.0258 0.046 Uiso 1 1 calc R . .
C34 C 0.4399(3) 0.3519(3) -0.03097(15) 0.0501(8) Uani 1 1 d . . .
H34A H 0.4612 0.3889 -0.0597 0.060 Uiso 1 1 calc R . .
C35 C 0.3384(3) 0.3406(3) -0.01010(15) 0.0463(8) Uani 1 1 d . . .
H35A H 0.2899 0.3685 -0.0253 0.056 Uiso 1 1 calc R . .
C36 C 0.3080(2) 0.2885(2) 0.03283(12) 0.0305(5) Uani 1 1 d . . .
H36A H 0.2381 0.2797 0.0465 0.037 Uiso 1 1 calc R . .
C37 C 0.21311(18) 0.09257(17) 0.09391(11) 0.0217(4) Uani 1 1 d . . .
C38 C 0.1794(2) 0.0178(2) 0.03329(13) 0.0327(6) Uani 1 1 d . . .
H38A H 0.2269 0.0269 0.0033 0.039 Uiso 1 1 calc R . .
C39 C 0.0764(2) -0.0705(2) 0.01602(15) 0.0416(7) Uani 1 1 d . . .
H39A H 0.0543 -0.1215 -0.0255 0.050 Uiso 1 1 calc R . .
C40 C 0.0070(2) -0.0840(2) 0.05866(16) 0.0460(8) Uani 1 1 d . . .
H40A H -0.0627 -0.1448 0.0470 0.055 Uiso 1 1 calc R . .
C41 C 0.0382(3) -0.0090(3) 0.11870(17) 0.0595(10) Uani 1 1 d . . .
H41A H -0.0112 -0.0173 0.1479 0.071 Uiso 1 1 calc R . .
C42 C 0.1415(2) 0.0786(2) 0.13657(14) 0.0459(8) Uani 1 1 d . . .
H42A H 0.1633 0.1292 0.1782 0.055 Uiso 1 1 calc R . .
C43 C 0.73427(17) 0.31153(16) 0.16762(9) 0.0157(4) Uani 1 1 d . . .
C44 C 0.84359(18) 0.32810(17) 0.15784(10) 0.0193(4) Uani 1 1 d . . .
H44A H 0.8948 0.3951 0.1582 0.023 Uiso 1 1 calc R . .
C45 C 0.87602(18) 0.24369(18) 0.14746(10) 0.0220(4) Uani 1 1 d . . .
H45A H 0.9501 0.2527 0.1400 0.026 Uiso 1 1 calc R . .
C46 C 0.80195(19) 0.14719(18) 0.14781(10) 0.0218(4) Uani 1 1 d . . .
H46A H 0.8241 0.0895 0.1409 0.026 Uiso 1 1 calc R . .
C47 C 0.69361(18) 0.13629(16) 0.15855(10) 0.0178(4) Uani 1 1 d . . .
C48 C 0.84964(18) 0.57462(17) 0.16933(10) 0.0184(4) Uani 1 1 d . . .
C49 C 0.9395(2) 0.67352(19) 0.19453(12) 0.0276(5) Uani 1 1 d . . .
H49A H 0.9627 0.7080 0.2392 0.033 Uiso 1 1 calc R . .
C50 C 0.9958(2) 0.7224(2) 0.15422(14) 0.0350(6) Uani 1 1 d . . .
H50A H 1.0562 0.7907 0.1714 0.042 Uiso 1 1 calc R . .
C51 C 0.9635(2) 0.6711(2) 0.08942(13) 0.0320(6) Uani 1 1 d . . .
H51A H 1.0018 0.7045 0.0621 0.038 Uiso 1 1 calc R . .
C52 C 0.8759(2) 0.5717(2) 0.06410(12) 0.0280(5) Uani 1 1 d . . .
H52A H 0.8550 0.5364 0.0195 0.034 Uiso 1 1 calc R . .
C53 C 0.81807(19) 0.52328(18) 0.10390(11) 0.0228(4) Uani 1 1 d . . .
H53A H 0.7571 0.4553 0.0865 0.027 Uiso 1 1 calc R . .
C54 C 0.65902(17) 0.56841(16) 0.22356(10) 0.0177(4) Uani 1 1 d . . .
C55 C 0.57185(18) 0.52966(17) 0.17058(10) 0.0211(4) Uani 1 1 d . . .
H55A H 0.5680 0.4743 0.1339 0.025 Uiso 1 1 calc R . .
C56 C 0.4908(2) 0.5723(2) 0.17163(12) 0.0264(5) Uani 1 1 d . . .
H56A H 0.4306 0.5451 0.1359 0.032 Uiso 1 1 calc R . .
C57 C 0.4974(2) 0.6542(2) 0.22441(13) 0.0302(5) Uani 1 1 d . . .
H57A H 0.4424 0.6837 0.2246 0.036 Uiso 1 1 calc R . .
C58 C 0.5836(2) 0.6933(2) 0.27686(13) 0.0343(6) Uani 1 1 d . . .
H58A H 0.5881 0.7499 0.3130 0.041 Uiso 1 1 calc R . .
C59 C 0.6639(2) 0.64965(18) 0.27681(11) 0.0262(5) Uani 1 1 d . . .
H59A H 0.7222 0.6755 0.3133 0.031 Uiso 1 1 calc R . .
C60 C 0.39000(18) -0.09384(17) 0.12616(11) 0.0213(4) Uani 1 1 d . . .
C61 C 0.3683(2) -0.09852(19) 0.06341(12) 0.0291(5) Uani 1 1 d . . .
H61A H 0.4105 -0.0395 0.0519 0.035 Uiso 1 1 calc R . .
C62 C 0.2858(2) -0.1886(2) 0.01781(13) 0.0366(6) Uani 1 1 d . . .
H62A H 0.2714 -0.1910 -0.0247 0.044 Uiso 1 1 calc R . .
C63 C 0.2248(2) -0.2742(2) 0.03434(14) 0.0390(7) Uani 1 1 d . . .
H63A H 0.1678 -0.3356 0.0032 0.047 Uiso 1 1 calc R . .
C64 C 0.2460(2) -0.2716(2) 0.09593(15) 0.0369(6) Uani 1 1 d . . .
H64A H 0.2045 -0.3316 0.1068 0.044 Uiso 1 1 calc R . .
C65 C 0.3282(2) -0.18142(18) 0.14221(13) 0.0285(5) Uani 1 1 d . . .
H65A H 0.3421 -0.1796 0.1846 0.034 Uiso 1 1 calc R . .
C66 C 0.49916(19) 0.01505(17) 0.25955(11) 0.0223(4) Uani 1 1 d . . .
C67 C 0.5547(2) -0.04244(19) 0.27730(12) 0.0304(5) Uani 1 1 d . . .
H67A H 0.5857 -0.0807 0.2474 0.036 Uiso 1 1 calc R . .
C68 C 0.5644(3) -0.0437(2) 0.33906(13) 0.0374(6) Uani 1 1 d . . .
H68A H 0.6028 -0.0824 0.3512 0.045 Uiso 1 1 calc R . .
C69 C 0.5186(2) 0.0109(2) 0.38258(13) 0.0386(6) Uani 1 1 d . . .
H69A H 0.5243 0.0085 0.4243 0.046 Uiso 1 1 calc R . .
C70 C 0.4644(3) 0.0692(3) 0.36573(14) 0.0430(7) Uani 1 1 d . . .
H70A H 0.4337 0.1074 0.3959 0.052 Uiso 1 1 calc R . .
C71 C 0.4553(2) 0.0713(2) 0.30438(13) 0.0341(6) Uani 1 1 d . . .
H71A H 0.4187 0.1117 0.2929 0.041 Uiso 1 1 calc R . .
Cl1 Cl 0.14012(4) 0.42908(4) 0.11217(2) 0.02116(11) Uani 1 1 d . . .
O1 O 0.07627(15) 0.49161(15) 0.13293(9) 0.0309(4) Uani 1 1 d . . .
O2 O 0.23705(14) 0.48852(14) 0.09112(9) 0.0305(4) Uani 1 1 d . . .
O3 O 0.17845(16) 0.40226(15) 0.16477(8) 0.0321(4) Uani 1 1 d . . .
O4 O 0.06999(15) 0.33262(14) 0.06134(8) 0.0346(4) Uani 1 1 d . . .
Cl2 Cl 0.63567(6) 0.82887(5) 0.46657(3) 0.03406(14) Uani 1 1 d . . .
O5 O 0.71178(17) 0.86399(17) 0.42723(9) 0.0418(5) Uani 1 1 d . A .
O6 O 0.7017(3) 0.8838(3) 0.53108(12) 0.0609(11) Uani 0.819(5) 1 d P A 1
O7 O 0.5446(3) 0.8570(4) 0.4619(2) 0.0738(14) Uani 0.819(5) 1 d P A 1
O8 O 0.6080(3) 0.7199(2) 0.45504(19) 0.0746(13) Uani 0.819(5) 1 d P A 1
O6A O 0.5229(11) 0.7391(10) 0.4176(6) 0.051(4) Uiso 0.181(5) 1 d P A 2
O7A O 0.6534(14) 0.7951(14) 0.5146(8) 0.064(4) Uiso 0.181(5) 1 d P A 2
O8A O 0.5784(14) 0.9029(12) 0.4917(7) 0.047(4) Uiso 0.181(5) 1 d P A 2
O2S O 0.7606(5) 0.8445(5) 0.6316(3) 0.0693(14) Uiso 0.50 1 d P . .
C2S C 0.7160(7) 0.7372(6) 0.6278(4) 0.0603(18) Uiso 0.50 1 d P . .
C6S C 1.1196(9) 0.9594(8) 0.3463(5) 0.093(3) Uani 0.50 1 d P B 1
H6SA H 1.1454 0.9017 0.3429 0.112 Uiso 0.50 1 calc PR B 1
H6SB H 1.1657 1.0194 0.3855 0.112 Uiso 0.50 1 calc PR B 1
Cl3 Cl 0.9827(3) 0.91692(17) 0.35218(10) 0.0812(7) Uani 0.50 1 d P B 1
Cl4 Cl 1.1435(2) 1.0014(3) 0.27903(15) 0.0917(8) Uani 0.50 1 d P B 1
O1S O 0.7123(3) 0.8847(3) 0.14202(18) 0.0609(12) Uiso 0.757(7) 1 d P C 1
C1S C 0.7691(5) 0.8474(5) 0.1811(3) 0.0688(16) Uiso 0.757(7) 1 d P C 1
O3S O 0.9149(6) 0.9139(6) 0.2709(4) 0.099(2) Uiso 0.50 1 d P D 2
C3S C 0.8948(13) 0.9070(11) 0.3354(7) 0.116(4) Uiso 0.50 1 d P D 2
O4S O 1.1823(10) 0.8999(10) 0.3074(6) 0.168(4) Uiso 0.50 1 d P E 2
C4S C 1.1472(9) 0.9559(8) 0.2767(5) 0.059(2) Uiso 0.50 1 d P E 2
O5S O 0.7597(7) 0.9255(6) 0.1888(4) 0.034(3) Uiso 0.243(7) 1 d P C 2
C5S C 0.7315(13) 0.8243(13) 0.1449(8) 0.052(4) Uiso 0.243(7) 1 d P C 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 2.0783(18) . ?
Cu1 N2 2.0906(19) . ?
Cu1 P3 2.2481(6) . ?
Cu1 P1 2.2687(7) . ?
Cu2 N4 2.0766(17) . ?
Cu2 N7 2.0779(17) . ?
Cu2 P2 2.2135(6) . ?
Cu2 P4 2.2141(7) . ?
P1 N3 1.7212(19) . ?
P1 C25 1.824(2) . ?
P1 C19 1.825(2) . ?
P2 N5 1.6983(18) . ?
P2 C37 1.811(2) . ?
P2 C31 1.815(2) . ?
P3 N6 1.7230(18) . ?
P3 C48 1.818(2) . ?
P3 C54 1.823(2) . ?
P4 N8 1.7036(19) . ?
P4 C66 1.811(2) . ?
P4 C60 1.813(2) . ?
N1 C13 1.321(3) . ?
N1 C10 1.367(3) . ?
N2 C1 1.325(3) . ?
N2 C6 1.362(3) . ?
N3 C14 1.388(3) . ?
N4 C18 1.348(3) . ?
N4 C14 1.360(3) . ?
N5 C18 1.384(3) . ?
N6 C43 1.387(3) . ?
N7 C47 1.352(3) . ?
N7 C43 1.360(3) . ?
N8 C47 1.385(3) . ?
C1 C2 1.406(3) . ?
C2 C4 1.371(4) . ?
C4 C5 1.409(4) . ?
C5 C6 1.408(3) . ?
C5 C7 1.432(3) . ?
C6 C10 1.430(3) . ?
C7 C8 1.346(4) . ?
C8 C9 1.432(4) . ?
C9 C11 1.396(4) . ?
C9 C10 1.410(3) . ?
C11 C12 1.368(4) . ?
C12 C13 1.405(3) . ?
C14 C15 1.387(3) . ?
C15 C16 1.392(3) . ?
C16 C17 1.381(3) . ?
C17 C18 1.399(3) . ?
C19 C24 1.387(3) . ?
C19 C20 1.398(4) . ?
C20 C21 1.391(4) . ?
C21 C22 1.379(5) . ?
C22 C23 1.380(5) . ?
C23 C24 1.392(4) . ?
C25 C30 1.391(3) . ?
C25 C26 1.397(3) . ?
C26 C27 1.387(3) . ?
C27 C28 1.390(4) . ?
C28 C29 1.379(4) . ?
C29 C30 1.387(3) . ?
C31 C36 1.390(3) . ?
C31 C32 1.395(3) . ?
C32 C33 1.387(3) . ?
C33 C34 1.380(4) . ?
C34 C35 1.393(4) . ?
C35 C36 1.387(4) . ?
C37 C42 1.387(4) . ?
C37 C38 1.388(3) . ?
C38 C39 1.392(4) . ?
C39 C40 1.368(5) . ?
C40 C41 1.381(5) . ?
C41 C42 1.390(4) . ?
C43 C44 1.386(3) . ?
C44 C45 1.390(3) . ?
C45 C46 1.376(3) . ?
C46 C47 1.394(3) . ?
C48 C49 1.388(3) . ?
C48 C53 1.393(3) . ?
C49 C50 1.397(3) . ?
C50 C51 1.380(4) . ?
C51 C52 1.381(4) . ?
C52 C53 1.392(3) . ?
C54 C59 1.389(3) . ?
C54 C55 1.397(3) . ?
C55 C56 1.391(3) . ?
C56 C57 1.381(4) . ?
C57 C58 1.381(4) . ?
C58 C59 1.394(3) . ?
C60 C65 1.394(3) . ?
C60 C61 1.398(3) . ?
C61 C62 1.388(3) . ?
C62 C63 1.376(4) . ?
C63 C64 1.381(4) . ?
C64 C65 1.394(4) . ?
C66 C71 1.391(3) . ?
C66 C67 1.394(3) . ?
C67 C68 1.395(4) . ?
C68 C69 1.380(4) . ?
C69 C70 1.384(4) . ?
C70 C71 1.389(4) . ?
Cl1 O1 1.4353(17) . ?
Cl1 O4 1.4367(18) . ?
Cl1 O2 1.4381(17) . ?
Cl1 O3 1.4564(17) . ?
Cl2 O7A 1.348(15) . ?
Cl2 O7 1.380(3) . ?
Cl2 O8 1.417(3) . ?
Cl2 O5 1.427(2) . ?
Cl2 O6 1.454(3) . ?
Cl2 O8A 1.513(15) . ?
Cl2 O6A 1.601(13) . ?
O2S C2S 1.416(9) . ?
C6S Cl3 1.672(12) . ?
C6S Cl4 1.799(11) . ?
O1S C1S 1.439(8) . ?
O3S C3S 1.522(15) . ?
O4S C4S 1.374(14) . ?
O5S C5S 1.400(19) . ?
N3 H3 0.75(3) . ?
N5 H5 0.76(3) . ?
N6 H6 0.83(3) . ?
N8 H8 0.85(3) . ?
C1 H1A 0.9500 . ?
C2 H2A 0.9500 . ?
C4 H4A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C38 H38A 0.9500 . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9500 . ?
C41 H41A 0.9500 . ?
C42 H42A 0.9500 . ?
C44 H44A 0.9500 . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C49 H49A 0.9500 . ?
C50 H50A 0.9500 . ?
C51 H51A 0.9500 . ?
C52 H52A 0.9500 . ?
C53 H53A 0.9500 . ?
C55 H55A 0.9500 . ?
C56 H56A 0.9500 . ?
C57 H57A 0.9500 . ?
C58 H58A 0.9500 . ?
C59 H59A 0.9500 . ?
C61 H61A 0.9500 . ?
C62 H62A 0.9500 . ?
C63 H63A 0.9500 . ?
C64 H64A 0.9500 . ?
C65 H65A 0.9500 . ?
C67 H67A 0.9500 . ?
C68 H68A 0.9500 . ?
C69 H69A 0.9500 . ?
C70 H70A 0.9500 . ?
C71 H71A 0.9500 . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?

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 N2 80.64(7) . . ?
N1 Cu1 P3 124.62(6) . . ?
N2 Cu1 P3 111.03(5) . . ?
N1 Cu1 P1 108.06(6) . . ?
N2 Cu1 P1 119.25(6) . . ?
P3 Cu1 P1 110.94(2) . . ?
N4 Cu2 N7 107.72(7) . . ?
N4 Cu2 P2 85.49(5) . . ?
N7 Cu2 P2 128.80(5) . . ?
N4 Cu2 P4 128.53(5) . . ?
N7 Cu2 P4 85.06(5) . . ?
P2 Cu2 P4 125.25(2) . . ?
N3 P1 C25 102.43(10) . . ?
N3 P1 C19 99.08(10) . . ?
C25 P1 C19 103.19(10) . . ?
N3 P1 Cu1 114.75(7) . . ?
C25 P1 Cu1 118.08(8) . . ?
C19 P1 Cu1 116.64(8) . . ?
N5 P2 C37 102.66(10) . . ?
N5 P2 C31 104.80(10) . . ?
C37 P2 C31 105.77(10) . . ?
N5 P2 Cu2 98.02(7) . . ?
C37 P2 Cu2 120.36(7) . . ?
C31 P2 Cu2 121.79(7) . . ?
N6 P3 C48 102.94(9) . . ?
N6 P3 C54 98.47(9) . . ?
C48 P3 C54 100.90(9) . . ?
N6 P3 Cu1 114.61(6) . . ?
C48 P3 Cu1 118.72(7) . . ?
C54 P3 Cu1 118.12(7) . . ?
N8 P4 C66 106.23(10) . . ?
N8 P4 C60 103.11(10) . . ?
C66 P4 C60 106.93(11) . . ?
N8 P4 Cu2 98.29(7) . . ?
C66 P4 Cu2 119.26(8) . . ?
C60 P4 Cu2 120.30(8) . . ?
C13 N1 C10 117.8(2) . . ?
C13 N1 Cu1 130.04(16) . . ?
C10 N1 Cu1 111.72(14) . . ?
C1 N2 C6 117.93(19) . . ?
C1 N2 Cu1 130.31(16) . . ?
C6 N2 Cu1 111.75(14) . . ?
C14 N3 P1 123.56(15) . . ?
C18 N4 C14 118.35(17) . . ?
C18 N4 Cu2 116.65(13) . . ?
C14 N4 Cu2 124.93(14) . . ?
C18 N5 P2 122.23(15) . . ?
C43 N6 P3 123.91(14) . . ?
C47 N7 C43 118.57(18) . . ?
C47 N7 Cu2 116.60(14) . . ?
C43 N7 Cu2 124.83(14) . . ?
C47 N8 P4 121.35(15) . . ?
N2 C1 C2 123.3(2) . . ?
C4 C2 C1 119.0(2) . . ?
C2 C4 C5 119.4(2) . . ?
C6 C5 C4 117.6(2) . . ?
C6 C5 C7 119.3(2) . . ?
C4 C5 C7 123.1(2) . . ?
N2 C6 C5 122.7(2) . . ?
N2 C6 C10 117.55(19) . . ?
C5 C6 C10 119.7(2) . . ?
C8 C7 C5 120.8(2) . . ?
C7 C8 C9 121.4(2) . . ?
C11 C9 C10 117.7(2) . . ?
C11 C9 C8 123.3(2) . . ?
C10 C9 C8 119.0(2) . . ?
N1 C10 C9 122.6(2) . . ?
N1 C10 C6 117.79(19) . . ?
C9 C10 C6 119.6(2) . . ?
C12 C11 C9 119.7(2) . . ?
C11 C12 C13 119.1(2) . . ?
N1 C13 C12 123.2(2) . . ?
N4 C14 C15 122.41(19) . . ?
N4 C14 N3 115.24(18) . . ?
C15 C14 N3 122.35(19) . . ?
C14 C15 C16 118.2(2) . . ?
C17 C16 C15 120.5(2) . . ?
C16 C17 C18 118.0(2) . . ?
N4 C18 N5 116.95(18) . . ?
N4 C18 C17 122.57(19) . . ?
N5 C18 C17 120.47(19) . . ?
C24 C19 C20 119.6(2) . . ?
C24 C19 P1 118.05(19) . . ?
C20 C19 P1 122.30(19) . . ?
C21 C20 C19 119.2(3) . . ?
C22 C21 C20 121.0(3) . . ?
C21 C22 C23 119.8(3) . . ?
C22 C23 C24 120.1(3) . . ?
C19 C24 C23 120.3(3) . . ?
C30 C25 C26 119.5(2) . . ?
C30 C25 P1 117.56(18) . . ?
C26 C25 P1 122.93(18) . . ?
C27 C26 C25 120.0(2) . . ?
C26 C27 C28 119.9(3) . . ?
C29 C28 C27 120.4(2) . . ?
C28 C29 C30 120.0(2) . . ?
C29 C30 C25 120.3(2) . . ?
C36 C31 C32 119.6(2) . . ?
C36 C31 P2 121.60(17) . . ?
C32 C31 P2 118.45(17) . . ?
C33 C32 C31 120.5(2) . . ?
C34 C33 C32 119.6(2) . . ?
C33 C34 C35 120.4(3) . . ?
C36 C35 C34 120.0(3) . . ?
C35 C36 C31 119.8(2) . . ?
C42 C37 C38 118.8(2) . . ?
C42 C37 P2 120.11(18) . . ?
C38 C37 P2 120.67(19) . . ?
C37 C38 C39 120.5(3) . . ?
C40 C39 C38 120.2(3) . . ?
C39 C40 C41 120.0(3) . . ?
C40 C41 C42 120.2(3) . . ?
C37 C42 C41 120.3(3) . . ?
N7 C43 C44 122.23(19) . . ?
N7 C43 N6 114.97(18) . . ?
C44 C43 N6 122.79(19) . . ?
C43 C44 C45 118.0(2) . . ?
C46 C45 C44 120.7(2) . . ?
C45 C46 C47 118.3(2) . . ?
N7 C47 N8 117.12(18) . . ?
N7 C47 C46 122.12(19) . . ?
N8 C47 C46 120.76(19) . . ?
C49 C48 C53 119.7(2) . . ?
C49 C48 P3 117.75(17) . . ?
C53 C48 P3 122.42(17) . . ?
C48 C49 C50 120.0(2) . . ?
C51 C50 C49 119.9(2) . . ?
C50 C51 C52 120.4(2) . . ?
C51 C52 C53 120.0(2) . . ?
C52 C53 C48 119.9(2) . . ?
C59 C54 C55 119.5(2) . . ?
C59 C54 P3 118.33(17) . . ?
C55 C54 P3 122.10(16) . . ?
C56 C55 C54 119.9(2) . . ?
C57 C56 C55 120.2(2) . . ?
C56 C57 C58 120.3(2) . . ?
C57 C58 C59 120.0(2) . . ?
C54 C59 C58 120.2(2) . . ?
C65 C60 C61 119.0(2) . . ?
C65 C60 P4 124.05(19) . . ?
C61 C60 P4 116.74(17) . . ?
C62 C61 C60 120.6(2) . . ?
C63 C62 C61 119.8(3) . . ?
C62 C63 C64 120.4(2) . . ?
C63 C64 C65 120.2(2) . . ?
C64 C65 C60 119.9(2) . . ?
C71 C66 C67 119.0(2) . . ?
C71 C66 P4 116.45(18) . . ?
C67 C66 P4 124.30(18) . . ?
C66 C67 C68 119.9(2) . . ?
C69 C68 C67 120.3(2) . . ?
C68 C69 C70 120.3(2) . . ?
C69 C70 C71 119.4(3) . . ?
C70 C71 C66 121.0(2) . . ?
O1 Cl1 O4 110.29(11) . . ?
O1 Cl1 O2 109.57(11) . . ?
O4 Cl1 O2 109.71(11) . . ?
O1 Cl1 O3 109.12(10) . . ?
O4 Cl1 O3 108.55(11) . . ?
O2 Cl1 O3 109.57(11) . . ?
O7A Cl2 O7 117.8(7) . . ?
O7A Cl2 O8 59.6(7) . . ?
O7 Cl2 O8 115.9(3) . . ?
O7A Cl2 O5 128.7(7) . . ?
O7 Cl2 O5 111.72(18) . . ?
O8 Cl2 O5 109.22(16) . . ?
O7A Cl2 O6 47.2(7) . . ?
O7 Cl2 O6 108.3(2) . . ?
O8 Cl2 O6 105.6(2) . . ?
O5 Cl2 O6 105.44(16) . . ?
O7A Cl2 O8A 104.3(9) . . ?
O7 Cl2 O8A 29.7(5) . . ?
O8 Cl2 O8A 134.6(6) . . ?
O5 Cl2 O8A 112.5(6) . . ?
O6 Cl2 O8A 80.0(6) . . ?
O7A Cl2 O6A 107.7(9) . . ?
O7 Cl2 O6A 64.9(5) . . ?
O8 Cl2 O6A 58.6(5) . . ?
O5 Cl2 O6A 104.2(5) . . ?
O6 Cl2 O6A 149.8(5) . . ?
O8A Cl2 O6A 93.8(7) . . ?
Cl3 C6S Cl4 112.6(5) . . ?
C14 N3 H3 115(2) . . ?
P1 N3 H3 114(2) . . ?
C18 N5 H5 115(2) . . ?
P2 N5 H5 123(2) . . ?
C43 N6 H6 111.2(18) . . ?
P3 N6 H6 113.8(18) . . ?
C47 N8 H8 114.6(19) . . ?
P4 N8 H8 123.0(18) . . ?
N2 C1 H1A 118.3 . . ?
C2 C1 H1A 118.3 . . ?
C4 C2 H2A 120.5 . . ?
C1 C2 H2A 120.5 . . ?
C2 C4 H4A 120.3 . . ?
C5 C4 H4A 120.3 . . ?
C8 C7 H7A 119.6 . . ?
C5 C7 H7A 119.6 . . ?
C7 C8 H8A 119.3 . . ?
C9 C8 H8A 119.3 . . ?
C12 C11 H11A 120.2 . . ?
C9 C11 H11A 120.2 . . ?
C11 C12 H12A 120.5 . . ?
C13 C12 H12A 120.5 . . ?
N1 C13 H13A 118.4 . . ?
C12 C13 H13A 118.4 . . ?
C14 C15 H15A 120.9 . . ?
C16 C15 H15A 120.9 . . ?
C17 C16 H16A 119.8 . . ?
C15 C16 H16A 119.8 . . ?
C16 C17 H17A 121.0 . . ?
C18 C17 H17A 121.0 . . ?
C21 C20 H20A 120.4 . . ?
C19 C20 H20A 120.4 . . ?
C22 C21 H21A 119.5 . . ?
C20 C21 H21A 119.5 . . ?
C21 C22 H22A 120.1 . . ?
C23 C22 H22A 120.1 . . ?
C22 C23 H23A 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C19 C24 H24A 119.8 . . ?
C23 C24 H24A 119.8 . . ?
C27 C26 H26A 120.0 . . ?
C25 C26 H26A 120.0 . . ?
C26 C27 H27A 120.1 . . ?
C28 C27 H27A 120.1 . . ?
C29 C28 H28A 119.8 . . ?
C27 C28 H28A 119.8 . . ?
C28 C29 H29A 120.0 . . ?
C30 C29 H29A 120.0 . . ?
C29 C30 H30A 119.9 . . ?
C25 C30 H30A 119.9 . . ?
C33 C32 H32A 119.8 . . ?
C31 C32 H32A 119.8 . . ?
C34 C33 H33A 120.2 . . ?
C32 C33 H33A 120.2 . . ?
C33 C34 H34A 119.8 . . ?
C35 C34 H34A 119.8 . . ?
C36 C35 H35A 120.0 . . ?
C34 C35 H35A 120.0 . . ?
C35 C36 H36A 120.1 . . ?
C31 C36 H36A 120.1 . . ?
C37 C38 H38A 119.7 . . ?
C39 C38 H38A 119.7 . . ?
C40 C39 H39A 119.9 . . ?
C38 C39 H39A 119.9 . . ?
C39 C40 H40A 120.0 . . ?
C41 C40 H40A 120.0 . . ?
C40 C41 H41A 119.9 . . ?
C42 C41 H41A 119.9 . . ?
C37 C42 H42A 119.8 . . ?
C41 C42 H42A 119.8 . . ?
C43 C44 H44A 121.0 . . ?
C45 C44 H44A 121.0 . . ?
C46 C45 H45A 119.6 . . ?
C44 C45 H45A 119.6 . . ?
C45 C46 H46A 120.9 . . ?
C47 C46 H46A 120.9 . . ?
C48 C49 H49A 120.0 . . ?
C50 C49 H49A 120.0 . . ?
C51 C50 H50A 120.1 . . ?
C49 C50 H50A 120.1 . . ?
C50 C51 H51A 119.8 . . ?
C52 C51 H51A 119.8 . . ?
C51 C52 H52A 120.0 . . ?
C53 C52 H52A 120.0 . . ?
C52 C53 H53A 120.0 . . ?
C48 C53 H53A 120.0 . . ?
C56 C55 H55A 120.1 . . ?
C54 C55 H55A 120.1 . . ?
C57 C56 H56A 119.9 . . ?
C55 C56 H56A 119.9 . . ?
C56 C57 H57A 119.9 . . ?
C58 C57 H57A 119.9 . . ?
C57 C58 H58A 120.0 . . ?
C59 C58 H58A 120.0 . . ?
C54 C59 H59A 119.9 . . ?
C58 C59 H59A 119.9 . . ?
C62 C61 H61A 119.7 . . ?
C60 C61 H61A 119.7 . . ?
C63 C62 H62A 120.1 . . ?
C61 C62 H62A 120.1 . . ?
C62 C63 H63A 119.8 . . ?
C64 C63 H63A 119.8 . . ?
C63 C64 H64A 119.9 . . ?
C65 C64 H64A 119.9 . . ?
C64 C65 H65A 120.1 . . ?
C60 C65 H65A 120.1 . . ?
C66 C67 H67A 120.1 . . ?
C68 C67 H67A 120.1 . . ?
C69 C68 H68A 119.8 . . ?
C67 C68 H68A 119.8 . . ?
C68 C69 H69A 119.8 . . ?
C70 C69 H69A 119.8 . . ?
C69 C70 H70A 120.3 . . ?
C71 C70 H70A 120.3 . . ?
C70 C71 H71A 119.5 . . ?
C66 C71 H71A 119.5 . . ?
Cl3 C6S H6SA 109.1 . . ?
Cl4 C6S H6SA 109.1 . . ?
Cl3 C6S H6SB 109.1 . . ?
Cl4 C6S H6SB 109.1 . . ?
H6SA C6S H6SB 107.8 . . ?

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 N3 120.23(9) . . . . ?
N2 Cu1 P1 N3 -150.53(9) . . . . ?
P3 Cu1 P1 N3 -19.63(8) . . . . ?
N1 Cu1 P1 C25 -0.73(10) . . . . ?
N2 Cu1 P1 C25 88.50(10) . . . . ?
P3 Cu1 P1 C25 -140.60(8) . . . . ?
N1 Cu1 P1 C19 -124.57(9) . . . . ?
N2 Cu1 P1 C19 -35.34(10) . . . . ?
P3 Cu1 P1 C19 95.56(8) . . . . ?
N4 Cu2 P2 N5 -6.04(8) . . . . ?
N7 Cu2 P2 N5 -115.21(9) . . . . ?
P4 Cu2 P2 N5 129.14(7) . . . . ?
N4 Cu2 P2 C37 -115.86(10) . . . . ?
N7 Cu2 P2 C37 134.97(11) . . . . ?
P4 Cu2 P2 C37 19.32(10) . . . . ?
N4 Cu2 P2 C31 106.96(9) . . . . ?
N7 Cu2 P2 C31 -2.20(11) . . . . ?
P4 Cu2 P2 C31 -117.86(8) . . . . ?
N1 Cu1 P3 N6 -155.95(9) . . . . ?
N2 Cu1 P3 N6 110.96(9) . . . . ?
P1 Cu1 P3 N6 -24.08(7) . . . . ?
N1 Cu1 P3 C48 81.92(10) . . . . ?
N2 Cu1 P3 C48 -11.16(10) . . . . ?
P1 Cu1 P3 C48 -146.21(8) . . . . ?
N1 Cu1 P3 C54 -40.57(10) . . . . ?
N2 Cu1 P3 C54 -133.66(9) . . . . ?
P1 Cu1 P3 C54 91.29(8) . . . . ?
N4 Cu2 P4 N8 -118.68(9) . . . . ?
N7 Cu2 P4 N8 -9.91(8) . . . . ?
P2 Cu2 P4 N8 125.25(7) . . . . ?
N4 Cu2 P4 C66 -4.76(11) . . . . ?
N7 Cu2 P4 C66 104.01(10) . . . . ?
P2 Cu2 P4 C66 -120.84(9) . . . . ?
N4 Cu2 P4 C60 130.79(10) . . . . ?
N7 Cu2 P4 C60 -120.44(10) . . . . ?
P2 Cu2 P4 C60 14.72(9) . . . . ?
N2 Cu1 N1 C13 -178.6(2) . . . . ?
P3 Cu1 N1 C13 72.2(2) . . . . ?
P1 Cu1 N1 C13 -60.7(2) . . . . ?
N2 Cu1 N1 C10 -6.62(16) . . . . ?
P3 Cu1 N1 C10 -115.78(15) . . . . ?
P1 Cu1 N1 C10 111.24(15) . . . . ?
N1 Cu1 N2 C1 -173.9(2) . . . . ?
P3 Cu1 N2 C1 -50.3(2) . . . . ?
P1 Cu1 N2 C1 80.6(2) . . . . ?
N1 Cu1 N2 C6 5.37(15) . . . . ?
P3 Cu1 N2 C6 128.98(14) . . . . ?
P1 Cu1 N2 C6 -100.16(15) . . . . ?
C25 P1 N3 C14 83.73(18) . . . . ?
C19 P1 N3 C14 -170.49(17) . . . . ?
Cu1 P1 N3 C14 -45.49(19) . . . . ?
N7 Cu2 N4 C18 133.92(14) . . . . ?
P2 Cu2 N4 C18 4.53(14) . . . . ?
P4 Cu2 N4 C18 -128.10(13) . . . . ?
N7 Cu2 N4 C14 -42.95(18) . . . . ?
P2 Cu2 N4 C14 -172.34(16) . . . . ?
P4 Cu2 N4 C14 55.03(18) . . . . ?
C37 P2 N5 C18 132.39(17) . . . . ?
C31 P2 N5 C18 -117.28(17) . . . . ?
Cu2 P2 N5 C18 8.70(17) . . . . ?
C48 P3 N6 C43 83.67(18) . . . . ?
C54 P3 N6 C43 -173.02(17) . . . . ?
Cu1 P3 N6 C43 -46.69(18) . . . . ?
N4 Cu2 N7 C47 138.13(14) . . . . ?
P2 Cu2 N7 C47 -123.20(13) . . . . ?
P4 Cu2 N7 C47 9.16(14) . . . . ?
N4 Cu2 N7 C43 -42.10(17) . . . . ?
P2 Cu2 N7 C43 56.58(17) . . . . ?
P4 Cu2 N7 C43 -171.06(16) . . . . ?
C66 P4 N8 C47 -111.51(18) . . . . ?
C60 P4 N8 C47 136.21(18) . . . . ?
Cu2 P4 N8 C47 12.33(18) . . . . ?
C6 N2 C1 C2 1.2(4) . . . . ?
Cu1 N2 C1 C2 -179.58(18) . . . . ?
N2 C1 C2 C4 1.4(4) . . . . ?
C1 C2 C4 C5 -1.9(4) . . . . ?
C2 C4 C5 C6 0.0(4) . . . . ?
C2 C4 C5 C7 -179.8(3) . . . . ?
C1 N2 C6 C5 -3.3(3) . . . . ?
Cu1 N2 C6 C5 177.36(18) . . . . ?
C1 N2 C6 C10 176.0(2) . . . . ?
Cu1 N2 C6 C10 -3.3(3) . . . . ?
C4 C5 C6 N2 2.7(4) . . . . ?
C7 C5 C6 N2 -177.4(2) . . . . ?
C4 C5 C6 C10 -176.6(2) . . . . ?
C7 C5 C6 C10 3.3(4) . . . . ?
C6 C5 C7 C8 -1.7(4) . . . . ?
C4 C5 C7 C8 178.1(3) . . . . ?
C5 C7 C8 C9 -0.4(5) . . . . ?
C7 C8 C9 C11 -178.1(3) . . . . ?
C7 C8 C9 C10 1.0(4) . . . . ?
C13 N1 C10 C9 -0.4(4) . . . . ?
Cu1 N1 C10 C9 -173.49(19) . . . . ?
C13 N1 C10 C6 -180.0(2) . . . . ?
Cu1 N1 C10 C6 7.0(3) . . . . ?
C11 C9 C10 N1 0.2(4) . . . . ?
C8 C9 C10 N1 -178.9(2) . . . . ?
C11 C9 C10 C6 179.7(2) . . . . ?
C8 C9 C10 C6 0.6(4) . . . . ?
N2 C6 C10 N1 -2.5(3) . . . . ?
C5 C6 C10 N1 176.8(2) . . . . ?
N2 C6 C10 C9 178.0(2) . . . . ?
C5 C6 C10 C9 -2.7(3) . . . . ?
C10 C9 C11 C12 0.3(5) . . . . ?
C8 C9 C11 C12 179.4(3) . . . . ?
C9 C11 C12 C13 -0.6(5) . . . . ?
C10 N1 C13 C12 0.1(4) . . . . ?
Cu1 N1 C13 C12 171.7(2) . . . . ?
C11 C12 C13 N1 0.4(5) . . . . ?
C18 N4 C14 C15 0.9(3) . . . . ?
Cu2 N4 C14 C15 177.77(16) . . . . ?
C18 N4 C14 N3 -178.71(18) . . . . ?
Cu2 N4 C14 N3 -1.9(3) . . . . ?
P1 N3 C14 N4 142.25(16) . . . . ?
P1 N3 C14 C15 -37.4(3) . . . . ?
N4 C14 C15 C16 0.4(3) . . . . ?
N3 C14 C15 C16 180.0(2) . . . . ?
C14 C15 C16 C17 -0.6(3) . . . . ?
C15 C16 C17 C18 -0.4(3) . . . . ?
C14 N4 C18 N5 176.81(18) . . . . ?
Cu2 N4 C18 N5 -0.3(2) . . . . ?
C14 N4 C18 C17 -2.1(3) . . . . ?
Cu2 N4 C18 C17 -179.13(16) . . . . ?
P2 N5 C18 N4 -6.4(3) . . . . ?
P2 N5 C18 C17 172.44(16) . . . . ?
C16 C17 C18 N4 1.8(3) . . . . ?
C16 C17 C18 N5 -177.0(2) . . . . ?
N3 P1 C19 C24 130.68(18) . . . . ?
C25 P1 C19 C24 -124.18(18) . . . . ?
Cu1 P1 C19 C24 7.0(2) . . . . ?
N3 P1 C19 C20 -52.0(2) . . . . ?
C25 P1 C19 C20 53.2(2) . . . . ?
Cu1 P1 C19 C20 -175.67(18) . . . . ?
C24 C19 C20 C21 0.4(4) . . . . ?
P1 C19 C20 C21 -176.9(2) . . . . ?
C19 C20 C21 C22 0.3(5) . . . . ?
C20 C21 C22 C23 -0.5(5) . . . . ?
C21 C22 C23 C24 -0.1(4) . . . . ?
C20 C19 C24 C23 -1.0(4) . . . . ?
P1 C19 C24 C23 176.40(19) . . . . ?
C22 C23 C24 C19 0.9(4) . . . . ?
N3 P1 C25 C30 -162.80(18) . . . . ?
C19 P1 C25 C30 94.6(2) . . . . ?
Cu1 P1 C25 C30 -35.7(2) . . . . ?
N3 P1 C25 C26 16.6(2) . . . . ?
C19 P1 C25 C26 -86.0(2) . . . . ?
Cu1 P1 C25 C26 143.72(19) . . . . ?
C30 C25 C26 C27 -0.2(4) . . . . ?
P1 C25 C26 C27 -179.6(2) . . . . ?
C25 C26 C27 C28 0.5(4) . . . . ?
C26 C27 C28 C29 -0.6(5) . . . . ?
C27 C28 C29 C30 0.4(4) . . . . ?
C28 C29 C30 C25 -0.1(4) . . . . ?
C26 C25 C30 C29 0.0(4) . . . . ?
P1 C25 C30 C29 179.4(2) . . . . ?
N5 P2 C31 C36 -50.9(2) . . . . ?
C37 P2 C31 C36 57.2(2) . . . . ?
Cu2 P2 C31 C36 -160.36(17) . . . . ?
N5 P2 C31 C32 122.55(18) . . . . ?
C37 P2 C31 C32 -129.39(19) . . . . ?
Cu2 P2 C31 C32 13.1(2) . . . . ?
C36 C31 C32 C33 1.1(4) . . . . ?
P2 C31 C32 C33 -172.4(2) . . . . ?
C31 C32 C33 C34 1.2(4) . . . . ?
C32 C33 C34 C35 -2.5(5) . . . . ?
C33 C34 C35 C36 1.3(5) . . . . ?
C34 C35 C36 C31 1.1(5) . . . . ?
C32 C31 C36 C35 -2.3(4) . . . . ?
P2 C31 C36 C35 171.1(2) . . . . ?
N5 P2 C37 C42 -32.1(2) . . . . ?
C31 P2 C37 C42 -141.7(2) . . . . ?
Cu2 P2 C37 C42 75.2(2) . . . . ?
N5 P2 C37 C38 155.3(2) . . . . ?
C31 P2 C37 C38 45.7(2) . . . . ?
Cu2 P2 C37 C38 -97.4(2) . . . . ?
C42 C37 C38 C39 -1.1(4) . . . . ?
P2 C37 C38 C39 171.5(2) . . . . ?
C37 C38 C39 C40 0.5(4) . . . . ?
C38 C39 C40 C41 1.0(5) . . . . ?
C39 C40 C41 C42 -1.9(5) . . . . ?
C38 C37 C42 C41 0.2(5) . . . . ?
P2 C37 C42 C41 -172.5(3) . . . . ?
C40 C41 C42 C37 1.3(6) . . . . ?
C47 N7 C43 C44 2.6(3) . . . . ?
Cu2 N7 C43 C44 -177.15(15) . . . . ?
C47 N7 C43 N6 -178.31(17) . . . . ?
Cu2 N7 C43 N6 1.9(2) . . . . ?
P3 N6 C43 N7 141.20(16) . . . . ?
P3 N6 C43 C44 -39.7(3) . . . . ?
N7 C43 C44 C45 -0.6(3) . . . . ?
N6 C43 C44 C45 -179.59(19) . . . . ?
C43 C44 C45 C46 -0.9(3) . . . . ?
C44 C45 C46 C47 0.3(3) . . . . ?
C43 N7 C47 N8 176.43(18) . . . . ?
Cu2 N7 C47 N8 -3.8(2) . . . . ?
C43 N7 C47 C46 -3.3(3) . . . . ?
Cu2 N7 C47 C46 176.53(16) . . . . ?
P4 N8 C47 N7 -6.9(3) . . . . ?
P4 N8 C47 C46 172.78(16) . . . . ?
C45 C46 C47 N7 1.8(3) . . . . ?
C45 C46 C47 N8 -177.8(2) . . . . ?
N6 P3 C48 C49 -166.89(18) . . . . ?
C54 P3 C48 C49 91.68(19) . . . . ?
Cu1 P3 C48 C49 -39.1(2) . . . . ?
N6 P3 C48 C53 16.8(2) . . . . ?
C54 P3 C48 C53 -84.64(19) . . . . ?
Cu1 P3 C48 C53 144.61(16) . . . . ?
C53 C48 C49 C50 1.8(3) . . . . ?
P3 C48 C49 C50 -174.64(19) . . . . ?
C48 C49 C50 C51 -1.4(4) . . . . ?
C49 C50 C51 C52 -0.1(4) . . . . ?
C50 C51 C52 C53 1.2(4) . . . . ?
C51 C52 C53 C48 -0.8(3) . . . . ?
C49 C48 C53 C52 -0.7(3) . . . . ?
P3 C48 C53 C52 175.57(17) . . . . ?
N6 P3 C54 C59 147.60(18) . . . . ?
C48 P3 C54 C59 -107.38(19) . . . . ?
Cu1 P3 C54 C59 23.8(2) . . . . ?
N6 P3 C54 C55 -35.64(19) . . . . ?
C48 P3 C54 C55 69.38(19) . . . . ?
Cu1 P3 C54 C55 -159.49(15) . . . . ?
C59 C54 C55 C56 -0.2(3) . . . . ?
P3 C54 C55 C56 -176.91(17) . . . . ?
C54 C55 C56 C57 1.2(3) . . . . ?
C55 C56 C57 C58 -0.9(4) . . . . ?
C56 C57 C58 C59 -0.4(4) . . . . ?
C55 C54 C59 C58 -1.1(3) . . . . ?
P3 C54 C59 C58 175.72(19) . . . . ?
C57 C58 C59 C54 1.4(4) . . . . ?
N8 P4 C60 C65 115.9(2) . . . . ?
C66 P4 C60 C65 4.1(2) . . . . ?
Cu2 P4 C60 C65 -136.23(18) . . . . ?
N8 P4 C60 C61 -69.29(19) . . . . ?
C66 P4 C60 C61 178.94(17) . . . . ?
Cu2 P4 C60 C61 38.6(2) . . . . ?
C65 C60 C61 C62 0.6(4) . . . . ?
P4 C60 C61 C62 -174.51(19) . . . . ?
C60 C61 C62 C63 -0.2(4) . . . . ?
C61 C62 C63 C64 -0.7(4) . . . . ?
C62 C63 C64 C65 1.1(4) . . . . ?
C63 C64 C65 C60 -0.7(4) . . . . ?
C61 C60 C65 C64 -0.2(3) . . . . ?
P4 C60 C65 C64 174.55(18) . . . . ?
N8 P4 C66 C71 138.2(2) . . . . ?
C60 P4 C66 C71 -112.2(2) . . . . ?
Cu2 P4 C66 C71 28.6(2) . . . . ?
N8 P4 C66 C67 -36.3(2) . . . . ?
C60 P4 C66 C67 73.3(2) . . . . ?
Cu2 P4 C66 C67 -145.90(19) . . . . ?
C71 C66 C67 C68 0.6(4) . . . . ?
P4 C66 C67 C68 175.0(2) . . . . ?
C66 C67 C68 C69 0.5(4) . . . . ?
C67 C68 C69 C70 -1.2(4) . . . . ?
C68 C69 C70 C71 0.7(5) . . . . ?
C69 C70 C71 C66 0.5(5) . . . . ?
C67 C66 C71 C70 -1.2(4) . . . . ?
P4 C66 C71 C70 -175.9(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        28.30
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.019
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.074
####################################################################### 
# 
# 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_nd1159p
_database_code_depnum_ccdc_archive 'CCDC 1522539'
_audit_update_record             
;
2016-12-13 deposited with the CCDC.
2017-09-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97

_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H37 Cu N5 O P2, Cl O4, C2 H6 O'
_chemical_formula_sum            'C45 H43 Cl Cu N5 O5 P2'
_chemical_formula_weight         894.77

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           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   9.5788(11)
_cell_length_b                   13.3745(16)
_cell_length_c                   17.068(2)
_cell_angle_alpha                105.687(3)
_cell_angle_beta                 93.029(3)
_cell_angle_gamma                101.325(3)
_cell_volume                     2051.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    3904
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      21.45

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             928
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9433
_exptl_absorpt_correction_T_max  0.9795
_exptl_absorpt_process_details   'SADABS, Sheldrick, 2008'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(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  'Bruker APEX-II'
_diffrn_measurement_method       'combination of ω and φ-scans '
_diffrn_detector_area_resol_mean 8.33
_diffrn_reflns_number            31684
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_sigmaI/netI    0.0733
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.25
_diffrn_reflns_theta_max         26.52
_reflns_number_total             8461
_reflns_number_gt                5794
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX-II v2011-4'
_computing_cell_refinement       'Bruker SAINT v7.66A'
_computing_data_reduction        'Bruker SAINT v7.66A'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

Residual solvent electron density could not be reliably or suitably modeled
as any solvent from which the complex was crystallized.  The electron 
density contribution from this disordered solvent was accounted for using 
the SQUEEZE routine from PLATON.  The total electron density contribution
was 51 electrons, which corresponds well with two molecules of ethanol
from which the compound was crystallized (see SQUEEZE details at end of 
file).  As such, two molecules of ethanol have been included in the 
chemical formula.

;

_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)+(0.0790P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8461
_refine_ls_number_parameters     507
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0522
_refine_ls_wR_factor_ref         0.1467
_refine_ls_wR_factor_gt          0.1348
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.029
_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 0.63398(4) 0.26161(3) 0.38859(2) 0.02019(13) Uani 1 1 d . . .
P1 P 0.62537(9) 0.30756(7) 0.52107(5) 0.0195(2) Uani 1 1 d . . .
P2 P 0.87789(11) 0.04796(8) 0.18879(6) 0.0318(2) Uani 1 1 d . . .
N1 N 0.6966(3) 0.3585(2) 0.31504(16) 0.0219(6) Uani 1 1 d . . .
N2 N 0.4823(3) 0.1846(2) 0.29010(16) 0.0210(6) Uani 1 1 d . . .
N3 N 0.7654(3) 0.2572(2) 0.54700(16) 0.0232(6) Uani 1 1 d . . .
H3 H 0.7891 0.2653 0.5992 0.028 Uiso 1 1 calc R . .
N4 N 0.8012(3) 0.1908(2) 0.41094(15) 0.0189(6) Uani 1 1 d . . .
N5 N 0.8239(3) 0.1264(2) 0.27386(16) 0.0285(7) Uani 1 1 d . . .
H5 H 0.7586 0.1617 0.2658 0.034 Uiso 1 1 calc R . .
C1 C 0.9168(4) 0.4629(3) 0.3986(2) 0.0312(9) Uani 1 1 d . . .
H1A H 0.8769 0.4244 0.4366 0.047 Uiso 1 1 calc R . .
H1B H 0.9389 0.5396 0.4260 0.047 Uiso 1 1 calc R . .
H1C H 1.0046 0.4406 0.3814 0.047 Uiso 1 1 calc R . .
C2 C 0.8098(4) 0.4385(3) 0.3252(2) 0.0262(8) Uani 1 1 d . . .
C3 C 0.8286(4) 0.4982(3) 0.2688(2) 0.0344(9) Uani 1 1 d . . .
H3A H 0.9106 0.5545 0.2769 0.041 Uiso 1 1 calc R . .
C4 C 0.7303(5) 0.4758(3) 0.2028(2) 0.0387(10) Uani 1 1 d . . .
H4A H 0.7417 0.5181 0.1660 0.046 Uiso 1 1 calc R . .
C5 C 0.6122(4) 0.3906(3) 0.1888(2) 0.0323(9) Uani 1 1 d . . .
C6 C 0.6004(4) 0.3320(3) 0.2460(2) 0.0250(8) Uani 1 1 d . . .
C7 C 0.5051(5) 0.3579(4) 0.1203(2) 0.0455(11) Uani 1 1 d . . .
H7A H 0.5109 0.3976 0.0816 0.055 Uiso 1 1 calc R . .
C8 C 0.3965(5) 0.2732(4) 0.1083(2) 0.0411(10) Uani 1 1 d . . .
H8A H 0.3271 0.2545 0.0620 0.049 Uiso 1 1 calc R . .
C9 C 0.3841(4) 0.2109(3) 0.1646(2) 0.0292(8) Uani 1 1 d . . .
C10 C 0.4864(4) 0.2405(3) 0.2336(2) 0.0244(8) Uani 1 1 d . . .
C11 C 0.2750(4) 0.1199(3) 0.1557(2) 0.0323(9) Uani 1 1 d . . .
H11A H 0.2022 0.0977 0.1107 0.039 Uiso 1 1 calc R . .
C12 C 0.2735(4) 0.0643(3) 0.2108(2) 0.0310(9) Uani 1 1 d . . .
H12A H 0.2002 0.0023 0.2039 0.037 Uiso 1 1 calc R . .
C13 C 0.3798(4) 0.0971(3) 0.2788(2) 0.0254(8) Uani 1 1 d . . .
C14 C 0.3804(4) 0.0343(3) 0.3386(2) 0.0378(10) Uani 1 1 d . . .
H14A H 0.4229 0.0819 0.3925 0.057 Uiso 1 1 calc R . .
H14B H 0.4368 -0.0197 0.3205 0.057 Uiso 1 1 calc R . .
H14C H 0.2819 -0.0005 0.3421 0.057 Uiso 1 1 calc R . .
C15 C 0.8435(3) 0.2044(3) 0.49075(19) 0.0201(7) Uani 1 1 d . . .
C16 C 0.9585(4) 0.1673(3) 0.5159(2) 0.0269(8) Uani 1 1 d . . .
H16A H 0.9855 0.1771 0.5723 0.032 Uiso 1 1 calc R . .
C17 C 1.0326(4) 0.1156(3) 0.4559(2) 0.0283(8) Uani 1 1 d . . .
H17A H 1.1132 0.0908 0.4713 0.034 Uiso 1 1 calc R . .
C18 C 0.9914(4) 0.0997(3) 0.3746(2) 0.0242(8) Uani 1 1 d . . .
H18A H 1.0414 0.0632 0.3335 0.029 Uiso 1 1 calc R . .
C19 C 0.8743(3) 0.1386(3) 0.35360(18) 0.0190(7) Uani 1 1 d . . .
C20 C 0.6723(3) 0.4470(3) 0.5812(2) 0.0210(7) Uani 1 1 d . . .
C21 C 0.6796(3) 0.5248(3) 0.5404(2) 0.0243(8) Uani 1 1 d . . .
H21A H 0.6518 0.5045 0.4831 0.029 Uiso 1 1 calc R . .
C22 C 0.7274(4) 0.6318(3) 0.5830(2) 0.0284(8) Uani 1 1 d . . .
H22A H 0.7325 0.6847 0.5551 0.034 Uiso 1 1 calc R . .
C23 C 0.7676(4) 0.6607(3) 0.6666(2) 0.0305(8) Uani 1 1 d . . .
H23A H 0.8029 0.7336 0.6958 0.037 Uiso 1 1 calc R . .
C24 C 0.7565(4) 0.5840(3) 0.7080(2) 0.0306(9) Uani 1 1 d . . .
H24A H 0.7804 0.6046 0.7657 0.037 Uiso 1 1 calc R . .
C25 C 0.7109(4) 0.4775(3) 0.6656(2) 0.0257(8) Uani 1 1 d . . .
H25A H 0.7058 0.4250 0.6939 0.031 Uiso 1 1 calc R . .
C26 C 0.4838(3) 0.2493(3) 0.57349(19) 0.0206(7) Uani 1 1 d . . .
C27 C 0.4600(4) 0.1409(3) 0.5649(2) 0.0278(8) Uani 1 1 d . . .
H27A H 0.5212 0.1005 0.5350 0.033 Uiso 1 1 calc R . .
C28 C 0.3499(4) 0.0909(3) 0.5987(2) 0.0299(8) Uani 1 1 d . . .
H28A H 0.3342 0.0164 0.5912 0.036 Uiso 1 1 calc R . .
C29 C 0.2623(4) 0.1491(3) 0.6437(2) 0.0291(8) Uani 1 1 d . . .
H29A H 0.1871 0.1151 0.6680 0.035 Uiso 1 1 calc R . .
C30 C 0.2845(4) 0.2573(3) 0.6531(2) 0.0297(8) Uani 1 1 d . . .
H30A H 0.2243 0.2977 0.6840 0.036 Uiso 1 1 calc R . .
C31 C 0.3942(4) 0.3070(3) 0.6177(2) 0.0251(8) Uani 1 1 d . . .
H31A H 0.4080 0.3811 0.6239 0.030 Uiso 1 1 calc R . .
C32 C 0.7119(4) -0.0454(3) 0.1419(2) 0.0380(10) Uani 1 1 d . . .
C33 C 0.5935(4) -0.0173(4) 0.1083(3) 0.0476(11) Uani 1 1 d . . .
H33A H 0.6002 0.0540 0.1071 0.057 Uiso 1 1 calc R . .
C34 C 0.4666(5) -0.0921(4) 0.0769(3) 0.0553(13) Uani 1 1 d . . .
H34A H 0.3882 -0.0720 0.0534 0.066 Uiso 1 1 calc R . .
C35 C 0.4547(5) -0.1946(5) 0.0799(3) 0.0599(14) Uani 1 1 d . . .
H35A H 0.3672 -0.2455 0.0597 0.072 Uiso 1 1 calc R . .
C36 C 0.5709(6) -0.2242(5) 0.1126(3) 0.0681(15) Uani 1 1 d . . .
H36A H 0.5623 -0.2951 0.1152 0.082 Uiso 1 1 calc R . .
C37 C 0.7012(5) -0.1494(4) 0.1420(3) 0.0515(12) Uani 1 1 d . . .
H37A H 0.7817 -0.1707 0.1618 0.062 Uiso 1 1 calc R . .
C38 C 0.8964(4) 0.1366(3) 0.1235(2) 0.0347(9) Uani 1 1 d . . .
C39 C 0.9282(5) 0.2470(4) 0.1535(3) 0.0449(11) Uani 1 1 d . . .
H39A H 0.9302 0.2797 0.2105 0.054 Uiso 1 1 calc R . .
C40 C 0.9566(5) 0.3095(4) 0.1017(3) 0.0548(12) Uani 1 1 d . . .
H40A H 0.9751 0.3848 0.1230 0.066 Uiso 1 1 calc R . .
C41 C 0.9586(5) 0.2639(4) 0.0184(3) 0.0527(12) Uani 1 1 d . . .
H41A H 0.9785 0.3073 -0.0172 0.063 Uiso 1 1 calc R . .
C42 C 0.9314(5) 0.1548(4) -0.0115(3) 0.0551(13) Uani 1 1 d . . .
H42A H 0.9350 0.1223 -0.0680 0.066 Uiso 1 1 calc R . .
C43 C 0.8989(5) 0.0928(4) 0.0405(3) 0.0496(12) Uani 1 1 d . . .
H43A H 0.8777 0.0175 0.0187 0.060 Uiso 1 1 calc R . .
Cl1 Cl 0.92152(11) 0.25078(8) 0.77431(6) 0.0399(3) Uani 1 1 d . . .
O1 O 0.8859(4) 0.3013(3) 0.71697(19) 0.0740(12) Uani 1 1 d . . .
O2 O 1.0518(4) 0.3126(3) 0.8244(2) 0.0681(10) Uani 1 1 d . . .
O3 O 0.9493(4) 0.1494(3) 0.7255(3) 0.0903(13) Uani 1 1 d . . .
O4 O 0.8139(4) 0.2258(4) 0.8209(2) 0.0953(15) 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 N2 2.053(3) . ?
Cu1 N1 2.066(3) . ?
Cu1 N4 2.083(3) . ?
Cu1 P1 2.1876(10) . ?
P1 N3 1.703(3) . ?
P1 C20 1.822(3) . ?
P1 C26 1.827(3) . ?
P2 N5 1.716(3) . ?
P2 C32 1.809(4) . ?
P2 C38 1.826(4) . ?
N1 C2 1.333(4) . ?
N1 C6 1.376(4) . ?
N2 C13 1.334(4) . ?
N2 C10 1.369(4) . ?
N3 C15 1.378(4) . ?
N4 C19 1.353(4) . ?
N4 C15 1.353(4) . ?
N5 C19 1.375(4) . ?
C1 C2 1.496(5) . ?
N3 H3 0.8800 . ?
N5 H5 0.8800 . ?
C2 C3 1.406(5) . ?
C3 C4 1.355(5) . ?
C4 C5 1.398(6) . ?
C5 C6 1.403(5) . ?
C5 C7 1.426(5) . ?
C6 C10 1.431(5) . ?
C7 C8 1.340(6) . ?
C8 C9 1.427(6) . ?
C9 C10 1.406(5) . ?
C9 C11 1.408(5) . ?
C11 C12 1.346(5) . ?
C12 C13 1.414(5) . ?
C13 C14 1.486(5) . ?
C15 C16 1.386(4) . ?
C16 C17 1.385(5) . ?
C17 C18 1.370(5) . ?
C18 C19 1.394(4) . ?
C20 C21 1.392(5) . ?
C20 C25 1.395(5) . ?
C21 C22 1.390(5) . ?
C22 C23 1.385(5) . ?
C23 C24 1.386(5) . ?
C24 C25 1.381(5) . ?
C26 C31 1.384(4) . ?
C26 C27 1.388(5) . ?
C27 C28 1.375(5) . ?
C28 C29 1.378(5) . ?
C29 C30 1.384(5) . ?
C30 C31 1.386(5) . ?
C32 C37 1.375(6) . ?
C32 C33 1.404(6) . ?
C33 C34 1.388(6) . ?
C34 C35 1.369(7) . ?
C35 C36 1.390(7) . ?
C36 C37 1.408(7) . ?
C38 C43 1.382(5) . ?
C38 C39 1.391(6) . ?
C39 C40 1.375(6) . ?
C40 C41 1.390(6) . ?
C41 C42 1.374(7) . ?
C42 C43 1.380(6) . ?
Cl1 O4 1.378(3) . ?
Cl1 O1 1.394(3) . ?
Cl1 O2 1.440(3) . ?
Cl1 O3 1.468(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C3 H3A 0.9500 . ?
C4 H4A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 H31A 0.9500 . ?
C33 H33A 0.9500 . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 H37A 0.9500 . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9500 . ?
C41 H41A 0.9500 . ?
C42 H42A 0.9500 . ?
C43 H43A 0.9500 . ?

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
N2 Cu1 N1 81.98(11) . . ?
N2 Cu1 N4 119.29(10) . . ?
N1 Cu1 N4 109.03(11) . . ?
N2 Cu1 P1 133.31(8) . . ?
N1 Cu1 P1 128.35(8) . . ?
N4 Cu1 P1 86.66(7) . . ?
N3 P1 C20 104.01(14) . . ?
N3 P1 C26 102.01(14) . . ?
C20 P1 C26 103.21(15) . . ?
N3 P1 Cu1 97.45(10) . . ?
C20 P1 Cu1 120.88(11) . . ?
C26 P1 Cu1 125.15(11) . . ?
N5 P2 C32 101.71(16) . . ?
N5 P2 C38 100.57(16) . . ?
C32 P2 C38 101.57(19) . . ?
C2 N1 C6 118.6(3) . . ?
C2 N1 Cu1 130.5(2) . . ?
C6 N1 Cu1 110.9(2) . . ?
C13 N2 C10 119.2(3) . . ?
C13 N2 Cu1 129.4(2) . . ?
C10 N2 Cu1 111.2(2) . . ?
C15 N3 P1 123.6(2) . . ?
C19 N4 C15 118.4(3) . . ?
C19 N4 Cu1 125.8(2) . . ?
C15 N4 Cu1 115.7(2) . . ?
C19 N5 P2 125.3(2) . . ?
N1 C2 C3 121.2(3) . . ?
N1 C2 C1 117.9(3) . . ?
C3 C2 C1 120.9(3) . . ?
C4 C3 C2 120.3(4) . . ?
C3 C4 C5 120.2(4) . . ?
C4 C5 C6 117.1(3) . . ?
C4 C5 C7 124.9(4) . . ?
C6 C5 C7 117.9(4) . . ?
N1 C6 C5 122.4(3) . . ?
N1 C6 C10 117.3(3) . . ?
C5 C6 C10 120.3(3) . . ?
C8 C7 C5 122.5(4) . . ?
C7 C8 C9 120.6(4) . . ?
C10 C9 C11 116.8(3) . . ?
C10 C9 C8 119.1(4) . . ?
C11 C9 C8 124.1(3) . . ?
N2 C10 C9 122.6(3) . . ?
N2 C10 C6 117.9(3) . . ?
C9 C10 C6 119.5(3) . . ?
C12 C11 C9 120.2(3) . . ?
C11 C12 C13 120.7(4) . . ?
N2 C13 C12 120.5(3) . . ?
N2 C13 C14 118.6(3) . . ?
C12 C13 C14 120.8(3) . . ?
N4 C15 N3 116.4(3) . . ?
N4 C15 C16 122.7(3) . . ?
N3 C15 C16 120.9(3) . . ?
C17 C16 C15 117.6(3) . . ?
C18 C17 C16 120.9(3) . . ?
C17 C18 C19 118.4(3) . . ?
N4 C19 N5 115.1(3) . . ?
N4 C19 C18 121.9(3) . . ?
N5 C19 C18 123.0(3) . . ?
C21 C20 C25 119.4(3) . . ?
C21 C20 P1 118.6(3) . . ?
C25 C20 P1 121.8(3) . . ?
C22 C21 C20 120.4(3) . . ?
C23 C22 C21 119.4(3) . . ?
C22 C23 C24 120.4(3) . . ?
C25 C24 C23 120.2(3) . . ?
C24 C25 C20 120.0(3) . . ?
C31 C26 C27 118.4(3) . . ?
C31 C26 P1 123.1(3) . . ?
C27 C26 P1 118.4(3) . . ?
C28 C27 C26 121.4(3) . . ?
C27 C28 C29 119.9(3) . . ?
C28 C29 C30 119.6(3) . . ?
C29 C30 C31 120.3(3) . . ?
C26 C31 C30 120.4(3) . . ?
C37 C32 C33 118.7(4) . . ?
C37 C32 P2 117.1(3) . . ?
C33 C32 P2 124.1(3) . . ?
C34 C33 C32 121.1(5) . . ?
C35 C34 C33 119.9(5) . . ?
C34 C35 C36 119.8(5) . . ?
C35 C36 C37 120.3(5) . . ?
C32 C37 C36 120.0(5) . . ?
C43 C38 C39 117.5(4) . . ?
C43 C38 P2 118.2(3) . . ?
C39 C38 P2 123.6(3) . . ?
C40 C39 C38 120.8(4) . . ?
C39 C40 C41 120.8(5) . . ?
C42 C41 C40 118.9(5) . . ?
C41 C42 C43 119.9(4) . . ?
C42 C43 C38 122.1(4) . . ?
O4 Cl1 O1 114.9(3) . . ?
O4 Cl1 O2 111.9(2) . . ?
O1 Cl1 O2 109.5(2) . . ?
O4 Cl1 O3 106.7(3) . . ?
O1 Cl1 O3 104.9(3) . . ?
O2 Cl1 O3 108.5(2) . . ?
C15 N3 H3 118.2 . . ?
P1 N3 H3 118.2 . . ?
C19 N5 H5 117.4 . . ?
P2 N5 H5 117.4 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C3 H3A 119.9 . . ?
C2 C3 H3A 119.9 . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 H4A 119.9 . . ?
C8 C7 H7A 118.8 . . ?
C5 C7 H7A 118.8 . . ?
C7 C8 H8A 119.7 . . ?
C9 C8 H8A 119.7 . . ?
C12 C11 H11A 119.9 . . ?
C9 C11 H11A 119.9 . . ?
C11 C12 H12A 119.7 . . ?
C13 C12 H12A 119.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17 C16 H16A 121.2 . . ?
C15 C16 H16A 121.2 . . ?
C18 C17 H17A 119.5 . . ?
C16 C17 H17A 119.5 . . ?
C17 C18 H18A 120.8 . . ?
C19 C18 H18A 120.8 . . ?
C22 C21 H21A 119.8 . . ?
C20 C21 H21A 119.8 . . ?
C23 C22 H22A 120.3 . . ?
C21 C22 H22A 120.3 . . ?
C22 C23 H23A 119.8 . . ?
C24 C23 H23A 119.8 . . ?
C25 C24 H24A 119.9 . . ?
C23 C24 H24A 119.9 . . ?
C24 C25 H25A 120.0 . . ?
C20 C25 H25A 120.0 . . ?
C28 C27 H27A 119.3 . . ?
C26 C27 H27A 119.3 . . ?
C27 C28 H28A 120.1 . . ?
C29 C28 H28A 120.1 . . ?
C28 C29 H29A 120.2 . . ?
C30 C29 H29A 120.2 . . ?
C29 C30 H30A 119.9 . . ?
C31 C30 H30A 119.9 . . ?
C26 C31 H31A 119.8 . . ?
C30 C31 H31A 119.8 . . ?
C34 C33 H33A 119.4 . . ?
C32 C33 H33A 119.4 . . ?
C35 C34 H34A 120.0 . . ?
C33 C34 H34A 120.0 . . ?
C34 C35 H35A 120.1 . . ?
C36 C35 H35A 120.1 . . ?
C35 C36 H36A 119.8 . . ?
C37 C36 H36A 119.8 . . ?
C32 C37 H37A 120.0 . . ?
C36 C37 H37A 120.0 . . ?
C40 C39 H39A 119.6 . . ?
C38 C39 H39A 119.6 . . ?
C39 C40 H40A 119.6 . . ?
C41 C40 H40A 119.6 . . ?
C42 C41 H41A 120.5 . . ?
C40 C41 H41A 120.5 . . ?
C41 C42 H42A 120.1 . . ?
C43 C42 H42A 120.1 . . ?
C42 C43 H43A 119.0 . . ?
C38 C43 H43A 119.0 . . ?

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
N2 Cu1 P1 N3 130.47(15) . . . . ?
N1 Cu1 P1 N3 -109.46(14) . . . . ?
N4 Cu1 P1 N3 2.27(12) . . . . ?
N2 Cu1 P1 C20 -118.27(16) . . . . ?
N1 Cu1 P1 C20 1.80(16) . . . . ?
N4 Cu1 P1 C20 113.53(14) . . . . ?
N2 Cu1 P1 C26 20.05(18) . . . . ?
N1 Cu1 P1 C26 140.12(16) . . . . ?
N4 Cu1 P1 C26 -108.15(15) . . . . ?
N2 Cu1 N1 C2 -173.5(3) . . . . ?
N4 Cu1 N1 C2 -55.2(3) . . . . ?
P1 Cu1 N1 C2 46.0(3) . . . . ?
N2 Cu1 N1 C6 7.0(2) . . . . ?
N4 Cu1 N1 C6 125.3(2) . . . . ?
P1 Cu1 N1 C6 -133.47(19) . . . . ?
N1 Cu1 N2 C13 178.1(3) . . . . ?
N4 Cu1 N2 C13 70.8(3) . . . . ?
P1 Cu1 N2 C13 -45.1(3) . . . . ?
N1 Cu1 N2 C10 -7.7(2) . . . . ?
N4 Cu1 N2 C10 -115.0(2) . . . . ?
P1 Cu1 N2 C10 129.05(19) . . . . ?
C20 P1 N3 C15 -125.6(3) . . . . ?
C26 P1 N3 C15 127.3(3) . . . . ?
Cu1 P1 N3 C15 -1.1(3) . . . . ?
N2 Cu1 N4 C19 41.0(3) . . . . ?
N1 Cu1 N4 C19 -50.4(3) . . . . ?
P1 Cu1 N4 C19 180.0(3) . . . . ?
N2 Cu1 N4 C15 -142.8(2) . . . . ?
N1 Cu1 N4 C15 125.8(2) . . . . ?
P1 Cu1 N4 C15 -3.8(2) . . . . ?
C32 P2 N5 C19 119.2(3) . . . . ?
C38 P2 N5 C19 -136.5(3) . . . . ?
C6 N1 C2 C3 2.7(5) . . . . ?
Cu1 N1 C2 C3 -176.7(2) . . . . ?
C6 N1 C2 C1 -177.2(3) . . . . ?
Cu1 N1 C2 C1 3.3(5) . . . . ?
N1 C2 C3 C4 0.6(5) . . . . ?
C1 C2 C3 C4 -179.5(3) . . . . ?
C2 C3 C4 C5 -2.4(6) . . . . ?
C3 C4 C5 C6 0.9(6) . . . . ?
C3 C4 C5 C7 -177.9(4) . . . . ?
C2 N1 C6 C5 -4.3(5) . . . . ?
Cu1 N1 C6 C5 175.3(3) . . . . ?
C2 N1 C6 C10 175.1(3) . . . . ?
Cu1 N1 C6 C10 -5.3(4) . . . . ?
C4 C5 C6 N1 2.5(5) . . . . ?
C7 C5 C6 N1 -178.6(3) . . . . ?
C4 C5 C6 C10 -176.9(3) . . . . ?
C7 C5 C6 C10 2.0(5) . . . . ?
C4 C5 C7 C8 177.7(4) . . . . ?
C6 C5 C7 C8 -1.1(6) . . . . ?
C5 C7 C8 C9 -0.4(7) . . . . ?
C7 C8 C9 C10 0.9(6) . . . . ?
C7 C8 C9 C11 -178.8(4) . . . . ?
C13 N2 C10 C9 1.7(5) . . . . ?
Cu1 N2 C10 C9 -173.2(3) . . . . ?
C13 N2 C10 C6 -177.9(3) . . . . ?
Cu1 N2 C10 C6 7.2(4) . . . . ?
C11 C9 C10 N2 0.1(5) . . . . ?
C8 C9 C10 N2 -179.6(3) . . . . ?
C11 C9 C10 C6 179.7(3) . . . . ?
C8 C9 C10 C6 0.0(5) . . . . ?
N1 C6 C10 N2 -1.3(5) . . . . ?
C5 C6 C10 N2 178.2(3) . . . . ?
N1 C6 C10 C9 179.1(3) . . . . ?
C5 C6 C10 C9 -1.5(5) . . . . ?
C10 C9 C11 C12 -1.4(5) . . . . ?
C8 C9 C11 C12 178.4(4) . . . . ?
C9 C11 C12 C13 0.9(5) . . . . ?
C10 N2 C13 C12 -2.2(5) . . . . ?
Cu1 N2 C13 C12 171.6(2) . . . . ?
C10 N2 C13 C14 177.3(3) . . . . ?
Cu1 N2 C13 C14 -8.9(5) . . . . ?
C11 C12 C13 N2 0.9(5) . . . . ?
C11 C12 C13 C14 -178.5(3) . . . . ?
C19 N4 C15 N3 -179.5(3) . . . . ?
Cu1 N4 C15 N3 4.0(4) . . . . ?
C19 N4 C15 C16 0.2(5) . . . . ?
Cu1 N4 C15 C16 -176.3(3) . . . . ?
P1 N3 C15 N4 -1.8(4) . . . . ?
P1 N3 C15 C16 178.5(3) . . . . ?
N4 C15 C16 C17 0.8(5) . . . . ?
N3 C15 C16 C17 -179.6(3) . . . . ?
C15 C16 C17 C18 -1.4(5) . . . . ?
C16 C17 C18 C19 1.1(5) . . . . ?
C15 N4 C19 N5 179.1(3) . . . . ?
Cu1 N4 C19 N5 -4.8(4) . . . . ?
C15 N4 C19 C18 -0.6(5) . . . . ?
Cu1 N4 C19 C18 175.6(2) . . . . ?
P2 N5 C19 N4 -170.1(2) . . . . ?
P2 N5 C19 C18 9.5(5) . . . . ?
C17 C18 C19 N4 -0.1(5) . . . . ?
C17 C18 C19 N5 -179.7(3) . . . . ?
N3 P1 C20 C21 123.2(3) . . . . ?
C26 P1 C20 C21 -130.6(3) . . . . ?
Cu1 P1 C20 C21 15.5(3) . . . . ?
N3 P1 C20 C25 -52.0(3) . . . . ?
C26 P1 C20 C25 54.2(3) . . . . ?
Cu1 P1 C20 C25 -159.7(2) . . . . ?
C25 C20 C21 C22 1.2(5) . . . . ?
P1 C20 C21 C22 -174.2(3) . . . . ?
C20 C21 C22 C23 -0.1(5) . . . . ?
C21 C22 C23 C24 -1.8(5) . . . . ?
C22 C23 C24 C25 2.7(5) . . . . ?
C23 C24 C25 C20 -1.6(5) . . . . ?
C21 C20 C25 C24 -0.3(5) . . . . ?
P1 C20 C25 C24 174.9(3) . . . . ?
N3 P1 C26 C31 135.3(3) . . . . ?
C20 P1 C26 C31 27.6(3) . . . . ?
Cu1 P1 C26 C31 -116.5(3) . . . . ?
N3 P1 C26 C27 -48.2(3) . . . . ?
C20 P1 C26 C27 -155.9(3) . . . . ?
Cu1 P1 C26 C27 59.9(3) . . . . ?
C31 C26 C27 C28 0.5(5) . . . . ?
P1 C26 C27 C28 -176.2(3) . . . . ?
C26 C27 C28 C29 -1.4(5) . . . . ?
C27 C28 C29 C30 1.2(5) . . . . ?
C28 C29 C30 C31 -0.1(5) . . . . ?
C27 C26 C31 C30 0.6(5) . . . . ?
P1 C26 C31 C30 177.1(3) . . . . ?
C29 C30 C31 C26 -0.8(5) . . . . ?
N5 P2 C32 C37 -111.5(3) . . . . ?
C38 P2 C32 C37 145.0(3) . . . . ?
N5 P2 C32 C33 66.4(4) . . . . ?
C38 P2 C32 C33 -37.1(4) . . . . ?
C37 C32 C33 C34 1.1(6) . . . . ?
P2 C32 C33 C34 -176.8(3) . . . . ?
C32 C33 C34 C35 1.3(7) . . . . ?
C33 C34 C35 C36 -1.6(7) . . . . ?
C34 C35 C36 C37 -0.6(8) . . . . ?
C33 C32 C37 C36 -3.3(6) . . . . ?
P2 C32 C37 C36 174.7(3) . . . . ?
C35 C36 C37 C32 3.1(7) . . . . ?
N5 P2 C38 C43 -161.8(3) . . . . ?
C32 P2 C38 C43 -57.4(3) . . . . ?
N5 P2 C38 C39 27.6(4) . . . . ?
C32 P2 C38 C39 132.0(3) . . . . ?
C43 C38 C39 C40 2.0(6) . . . . ?
P2 C38 C39 C40 172.6(3) . . . . ?
C38 C39 C40 C41 -2.0(7) . . . . ?
C39 C40 C41 C42 0.1(7) . . . . ?
C40 C41 C42 C43 1.7(7) . . . . ?
C41 C42 C43 C38 -1.8(7) . . . . ?
C39 C38 C43 C42 -0.1(6) . . . . ?
P2 C38 C43 C42 -171.2(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3 O1 0.88 2.06 2.924(4) 167.8 .

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.52
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.093

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 -0.001 0.500 1.000 191 51 ' '
_platon_squeeze_details          
;
;

_vrf_CHEMW03-nd1159p             
;
RESPONSE: The discepancy is due to the inclusion of
one ethanol per formula unit.  The electron density 
associated with this disordered molecule was accounted
for using the SQUEEZE routine in PLATON.  This also
results in a number of additional alerts below.
;

####################################################################### 
# 
# 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_nd1156_a
_database_code_depnum_ccdc_archive 'CCDC 1522542'
_audit_update_record             
;
2016-12-13 deposited with the CCDC.
2017-09-19 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H40 Cu N3 P3, Cl O4'
_chemical_formula_sum            'C47 H40 Cl Cu N3 O4 P3'
_chemical_formula_weight         902.72

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   P21/n
_symmetry_space_group_name_Hall  '-P 2yn'

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                   10.4216(9)
_cell_length_b                   30.083(3)
_cell_length_c                   13.3873(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.832(2)
_cell_angle_gamma                90.00
_cell_volume                     4196.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    6399
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      25.42

_exptl_crystal_description       tablet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1864
_exptl_absorpt_coefficient_mu    0.747
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9082
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS, Sheldrick, 2008'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(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  'Bruker Kappa X8-APEX-II'
_diffrn_measurement_method       'combination of ω and φ-scans '
_diffrn_detector_area_resol_mean 8.33
_diffrn_reflns_number            45776
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         26.48
_reflns_number_total             8620
_reflns_number_gt                6447
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX-II v2011-4.1'
_computing_cell_refinement       'Bruker SAINT v7.66A'
_computing_data_reduction        'Bruker SAINT v7.66A'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0385P)²+0.0618P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8620
_refine_ls_number_parameters     532
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.0861
_refine_ls_wR_factor_gt          0.0803
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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 0.86159(3) 0.149785(9) 0.74901(2) 0.01481(8) Uani 1 1 d . . .
P1 P 0.96667(6) 0.215749(19) 0.71646(4) 0.01447(14) Uani 1 1 d . . .
P2 P 0.73939(6) 0.117291(19) 0.87204(4) 0.01550(14) Uani 1 1 d . . .
P3 P 0.91133(6) 0.096840(19) 0.63572(4) 0.01469(14) Uani 1 1 d . . .
N1 N 0.83977(17) 0.23765(6) 0.65008(13) 0.0152(4) Uani 1 1 d . . .
H1 H 0.8515 0.2530 0.5950 0.018 Uiso 1 1 calc R . .
N2 N 0.70538(17) 0.19210(6) 0.73863(13) 0.0139(4) Uani 1 1 d . . .
N3 N 0.60086(17) 0.14613(6) 0.84899(14) 0.0167(4) Uani 1 1 d . . .
H3 H 0.5291 0.1368 0.8757 0.020 Uiso 1 1 calc R . .
C1 C 0.7173(2) 0.23016(7) 0.68682(16) 0.0146(5) Uani 1 1 d . . .
C2 C 0.6152(2) 0.25921(8) 0.67388(17) 0.0183(5) Uani 1 1 d . . .
H2A H 0.6225 0.2851 0.6336 0.022 Uiso 1 1 calc R . .
C3 C 0.5020(2) 0.24904(8) 0.72205(17) 0.0193(5) Uani 1 1 d . . .
H3B H 0.4295 0.2678 0.7130 0.023 Uiso 1 1 calc R . .
C4 C 0.4927(2) 0.21213(8) 0.78297(17) 0.0181(5) Uani 1 1 d . . .
H4A H 0.4168 0.2063 0.8192 0.022 Uiso 1 1 calc R . .
C5 C 0.5983(2) 0.18380(7) 0.78942(16) 0.0157(5) Uani 1 1 d . . .
C6 C 1.0175(2) 0.26126(7) 0.79905(16) 0.0155(5) Uani 1 1 d . . .
C7 C 0.9629(2) 0.30349(8) 0.79647(18) 0.0203(5) Uani 1 1 d . . .
H7A H 0.8920 0.3094 0.7531 0.024 Uiso 1 1 calc R . .
C8 C 1.0119(2) 0.33671(8) 0.85726(18) 0.0250(6) Uani 1 1 d . . .
H8A H 0.9737 0.3654 0.8564 0.030 Uiso 1 1 calc R . .
C9 C 1.1171(2) 0.32835(9) 0.91965(18) 0.0262(6) Uani 1 1 d . . .
H9A H 1.1520 0.3514 0.9602 0.031 Uiso 1 1 calc R . .
C10 C 1.1704(2) 0.28645(9) 0.92236(18) 0.0260(6) Uani 1 1 d . . .
H10A H 1.2417 0.2806 0.9654 0.031 Uiso 1 1 calc R . .
C11 C 1.1209(2) 0.25288(8) 0.86306(17) 0.0210(5) Uani 1 1 d . . .
H11A H 1.1576 0.2240 0.8660 0.025 Uiso 1 1 calc R . .
C12 C 1.0998(2) 0.21791(7) 0.63058(17) 0.0165(5) Uani 1 1 d . . .
C13 C 1.1177(2) 0.25319(8) 0.56467(18) 0.0213(5) Uani 1 1 d . . .
H13A H 1.0547 0.2759 0.5584 0.026 Uiso 1 1 calc R . .
C14 C 1.2279(2) 0.25500(8) 0.50851(18) 0.0239(6) Uani 1 1 d . . .
H14A H 1.2396 0.2788 0.4628 0.029 Uiso 1 1 calc R . .
C15 C 1.3215(2) 0.22255(8) 0.51824(18) 0.0233(6) Uani 1 1 d . . .
H15A H 1.3976 0.2244 0.4802 0.028 Uiso 1 1 calc R . .
C16 C 1.3040(2) 0.18746(8) 0.58343(17) 0.0218(5) Uani 1 1 d . . .
H16A H 1.3675 0.1650 0.5896 0.026 Uiso 1 1 calc R . .
C17 C 1.1936(2) 0.18518(8) 0.63971(17) 0.0192(5) Uani 1 1 d . . .
H17A H 1.1820 0.1612 0.6848 0.023 Uiso 1 1 calc R . .
C18 C 0.7671(2) 0.12190(7) 1.00604(17) 0.0161(5) Uani 1 1 d . . .
C19 C 0.8879(2) 0.13433(8) 1.04127(18) 0.0204(5) Uani 1 1 d . . .
H19A H 0.9542 0.1408 0.9956 0.024 Uiso 1 1 calc R . .
C20 C 0.9113(2) 0.13719(8) 1.14353(18) 0.0234(6) Uani 1 1 d . . .
H20A H 0.9943 0.1451 1.1677 0.028 Uiso 1 1 calc R . .
C21 C 0.8149(3) 0.12862(8) 1.20988(19) 0.0257(6) Uani 1 1 d . . .
H21A H 0.8313 0.1313 1.2796 0.031 Uiso 1 1 calc R . .
C22 C 0.6944(2) 0.11605(9) 1.17577(19) 0.0275(6) Uani 1 1 d . . .
H22A H 0.6282 0.1100 1.2219 0.033 Uiso 1 1 calc R . .
C23 C 0.6706(2) 0.11236(8) 1.07410(18) 0.0224(6) Uani 1 1 d . . .
H23A H 0.5882 0.1033 1.0505 0.027 Uiso 1 1 calc R . .
C24 C 0.6849(2) 0.05959(7) 0.86388(17) 0.0176(5) Uani 1 1 d . . .
C25 C 0.7713(2) 0.02643(8) 0.89129(18) 0.0231(6) Uani 1 1 d . . .
H25A H 0.8554 0.0343 0.9133 0.028 Uiso 1 1 calc R . .
C26 C 0.7361(3) -0.01800(8) 0.88688(19) 0.0287(6) Uani 1 1 d . . .
H26A H 0.7961 -0.0404 0.9053 0.034 Uiso 1 1 calc R . .
C27 C 0.6136(3) -0.02956(8) 0.8556(2) 0.0309(6) Uani 1 1 d . . .
H27A H 0.5892 -0.0600 0.8529 0.037 Uiso 1 1 calc R . .
C28 C 0.5274(3) 0.00282(9) 0.8286(2) 0.0315(6) Uani 1 1 d . . .
H28A H 0.4433 -0.0053 0.8072 0.038 Uiso 1 1 calc R . .
C29 C 0.5621(2) 0.04745(8) 0.83229(19) 0.0239(6) Uani 1 1 d . . .
H29A H 0.5018 0.0697 0.8132 0.029 Uiso 1 1 calc R . .
C30 C 1.0219(2) 0.10725(7) 0.53354(16) 0.0161(5) Uani 1 1 d . . .
C31 C 0.9979(2) 0.14405(8) 0.47267(17) 0.0200(5) Uani 1 1 d . . .
H31A H 0.9290 0.1635 0.4876 0.024 Uiso 1 1 calc R . .
C32 C 1.0736(2) 0.15237(9) 0.39083(18) 0.0254(6) Uani 1 1 d . . .
H32A H 1.0573 0.1777 0.3504 0.030 Uiso 1 1 calc R . .
C33 C 1.1733(3) 0.12389(9) 0.36748(19) 0.0292(6) Uani 1 1 d . . .
H33A H 1.2236 0.1291 0.3100 0.035 Uiso 1 1 calc R . .
C34 C 1.1991(2) 0.08765(9) 0.42862(18) 0.0268(6) Uani 1 1 d . . .
H34A H 1.2684 0.0684 0.4136 0.032 Uiso 1 1 calc R . .
C35 C 1.1244(2) 0.07936(8) 0.51146(18) 0.0205(5) Uani 1 1 d . . .
H35A H 1.1432 0.0546 0.5533 0.025 Uiso 1 1 calc R . .
C36 C 0.9878(2) 0.05174(7) 0.70530(16) 0.0161(5) Uani 1 1 d . . .
C37 C 0.9606(2) 0.00696(8) 0.69103(17) 0.0201(5) Uani 1 1 d . . .
H37A H 0.9000 -0.0018 0.6411 0.024 Uiso 1 1 calc R . .
C38 C 1.0216(2) -0.02499(8) 0.74938(18) 0.0251(6) Uani 1 1 d . . .
H38A H 1.0018 -0.0555 0.7395 0.030 Uiso 1 1 calc R . .
C39 C 1.1107(2) -0.01291(8) 0.82173(19) 0.0275(6) Uani 1 1 d . . .
H39A H 1.1523 -0.0350 0.8612 0.033 Uiso 1 1 calc R . .
C40 C 1.1392(2) 0.03161(8) 0.83656(19) 0.0262(6) Uani 1 1 d . . .
H40A H 1.2009 0.0401 0.8859 0.031 Uiso 1 1 calc R . .
C41 C 1.0775(2) 0.06396(8) 0.77922(17) 0.0206(5) Uani 1 1 d . . .
H41A H 1.0963 0.0945 0.7903 0.025 Uiso 1 1 calc R . .
C42 C 0.7767(2) 0.07276(7) 0.56545(17) 0.0171(5) Uani 1 1 d . . .
C43 C 0.6513(2) 0.08107(8) 0.59618(18) 0.0216(5) Uani 1 1 d . . .
H43A H 0.6375 0.0969 0.6564 0.026 Uiso 1 1 calc R . .
C44 C 0.5470(2) 0.06648(8) 0.53978(19) 0.0263(6) Uani 1 1 d . . .
H44A H 0.4623 0.0718 0.5622 0.032 Uiso 1 1 calc R . .
C45 C 0.5661(2) 0.04421(8) 0.45123(19) 0.0261(6) Uani 1 1 d . . .
H45A H 0.4945 0.0349 0.4119 0.031 Uiso 1 1 calc R . .
C46 C 0.6896(2) 0.03542(8) 0.41948(19) 0.0268(6) Uani 1 1 d . . .
H46A H 0.7026 0.0197 0.3589 0.032 Uiso 1 1 calc R . .
C47 C 0.7938(2) 0.04957(8) 0.47638(18) 0.0234(6) Uani 1 1 d . . .
H47A H 0.8783 0.0434 0.4544 0.028 Uiso 1 1 calc R . .
Cl1 Cl 0.78552(5) 0.354703(19) 0.50291(4) 0.02051(14) Uani 1 1 d . . .
O1 O 0.84668(17) 0.31164(6) 0.50164(13) 0.0308(4) Uani 1 1 d . . .
O2 O 0.87276(16) 0.38733(6) 0.46391(13) 0.0289(4) Uani 1 1 d . . .
O3 O 0.7516(2) 0.36590(6) 0.60279(14) 0.0482(6) Uani 1 1 d . . .
O4 O 0.67348(17) 0.35319(6) 0.43983(16) 0.0438(5) 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 N2 2.0697(18) . ?
Cu1 P3 2.2647(7) . ?
Cu1 P1 2.3110(7) . ?
Cu1 P2 2.3132(7) . ?
P1 N1 1.7143(18) . ?
P1 C12 1.816(2) . ?
P1 C6 1.833(2) . ?
P2 N3 1.7085(19) . ?
P2 C18 1.818(2) . ?
P2 C24 1.829(2) . ?
P3 C36 1.823(2) . ?
P3 C42 1.827(2) . ?
P3 C30 1.828(2) . ?
N1 C1 1.393(3) . ?
N2 C5 1.338(3) . ?
N2 C1 1.345(3) . ?
N3 C5 1.386(3) . ?
C1 C2 1.385(3) . ?
C2 C3 1.387(3) . ?
C3 C4 1.382(3) . ?
C4 C5 1.394(3) . ?
C6 C11 1.390(3) . ?
C6 C7 1.392(3) . ?
C7 C8 1.382(3) . ?
C8 C9 1.391(4) . ?
C9 C10 1.377(4) . ?
C10 C11 1.380(3) . ?
C12 C17 1.392(3) . ?
C12 C13 1.395(3) . ?
C13 C14 1.383(3) . ?
C14 C15 1.385(3) . ?
C15 C16 1.383(3) . ?
C16 C17 1.386(3) . ?
C18 C19 1.388(3) . ?
C18 C23 1.397(3) . ?
C19 C20 1.390(3) . ?
C20 C21 1.375(3) . ?
C21 C22 1.384(3) . ?
C22 C23 1.384(3) . ?
C24 C25 1.390(3) . ?
C24 C29 1.391(3) . ?
C25 C26 1.387(3) . ?
C26 C27 1.382(4) . ?
C27 C28 1.370(4) . ?
C28 C29 1.391(3) . ?
C30 C35 1.393(3) . ?
C30 C31 1.395(3) . ?
C31 C32 1.383(3) . ?
C32 C33 1.386(4) . ?
C33 C34 1.387(4) . ?
C34 C35 1.386(3) . ?
C36 C37 1.389(3) . ?
C36 C41 1.400(3) . ?
C37 C38 1.387(3) . ?
C38 C39 1.381(3) . ?
C39 C40 1.386(3) . ?
C40 C41 1.391(3) . ?
C42 C47 1.395(3) . ?
C42 C43 1.398(3) . ?
C43 C44 1.386(3) . ?
C44 C45 1.379(3) . ?
C45 C46 1.387(4) . ?
C46 C47 1.385(3) . ?
Cl1 O3 1.4285(19) . ?
Cl1 O4 1.4318(19) . ?
Cl1 O2 1.4409(17) . ?
Cl1 O1 1.4439(17) . ?
N1 H1 0.8800 . ?
N3 H3 0.8800 . ?
C2 H2A 0.9500 . ?
C3 H3B 0.9500 . ?
C4 H4A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 H11A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9500 . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9500 . ?
C41 H41A 0.9500 . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C47 H47A 0.9500 . ?

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
N2 Cu1 P3 125.11(5) . . ?
N2 Cu1 P1 80.42(5) . . ?
P3 Cu1 P1 111.34(2) . . ?
N2 Cu1 P2 82.36(5) . . ?
P3 Cu1 P2 108.26(2) . . ?
P1 Cu1 P2 139.85(2) . . ?
N1 P1 C12 104.40(10) . . ?
N1 P1 C6 103.87(10) . . ?
C12 P1 C6 97.95(10) . . ?
N1 P1 Cu1 93.65(7) . . ?
C12 P1 Cu1 121.24(8) . . ?
C6 P1 Cu1 131.39(7) . . ?
N3 P2 C18 105.15(10) . . ?
N3 P2 C24 102.14(10) . . ?
C18 P2 C24 100.15(10) . . ?
N3 P2 Cu1 97.43(7) . . ?
C18 P2 Cu1 126.08(8) . . ?
C24 P2 Cu1 122.15(8) . . ?
C36 P3 C42 107.15(10) . . ?
C36 P3 C30 103.54(10) . . ?
C42 P3 C30 99.81(10) . . ?
C36 P3 Cu1 106.49(7) . . ?
C42 P3 Cu1 116.23(8) . . ?
C30 P3 Cu1 122.24(7) . . ?
C1 N1 P1 117.31(15) . . ?
C5 N2 C1 120.30(19) . . ?
C5 N2 Cu1 120.78(14) . . ?
C1 N2 Cu1 118.68(15) . . ?
C5 N3 P2 121.87(16) . . ?
N2 C1 C2 121.7(2) . . ?
N2 C1 N1 114.30(19) . . ?
C2 C1 N1 124.0(2) . . ?
C1 C2 C3 117.3(2) . . ?
C4 C3 C2 121.3(2) . . ?
C3 C4 C5 117.7(2) . . ?
N2 C5 N3 115.85(19) . . ?
N2 C5 C4 121.2(2) . . ?
N3 C5 C4 123.0(2) . . ?
C11 C6 C7 119.6(2) . . ?
C11 C6 P1 116.82(17) . . ?
C7 C6 P1 123.49(18) . . ?
C8 C7 C6 119.8(2) . . ?
C7 C8 C9 120.3(2) . . ?
C10 C9 C8 119.7(2) . . ?
C9 C10 C11 120.5(2) . . ?
C10 C11 C6 120.1(2) . . ?
C17 C12 C13 119.6(2) . . ?
C17 C12 P1 117.48(17) . . ?
C13 C12 P1 122.59(18) . . ?
C14 C13 C12 119.6(2) . . ?
C13 C14 C15 120.7(2) . . ?
C16 C15 C14 119.9(2) . . ?
C15 C16 C17 119.9(2) . . ?
C16 C17 C12 120.3(2) . . ?
C19 C18 C23 119.4(2) . . ?
C19 C18 P2 119.08(18) . . ?
C23 C18 P2 121.46(17) . . ?
C18 C19 C20 119.8(2) . . ?
C21 C20 C19 120.4(2) . . ?
C20 C21 C22 120.4(2) . . ?
C21 C22 C23 119.7(2) . . ?
C22 C23 C18 120.3(2) . . ?
C25 C24 C29 118.8(2) . . ?
C25 C24 P2 117.77(18) . . ?
C29 C24 P2 123.42(18) . . ?
C26 C25 C24 120.7(2) . . ?
C27 C26 C25 119.9(2) . . ?
C28 C27 C26 120.0(2) . . ?
C27 C28 C29 120.5(2) . . ?
C24 C29 C28 120.1(2) . . ?
C35 C30 C31 119.1(2) . . ?
C35 C30 P3 123.30(18) . . ?
C31 C30 P3 117.58(18) . . ?
C32 C31 C30 120.4(2) . . ?
C31 C32 C33 120.4(2) . . ?
C32 C33 C34 119.5(2) . . ?
C35 C34 C33 120.5(2) . . ?
C34 C35 C30 120.1(2) . . ?
C37 C36 C41 119.0(2) . . ?
C37 C36 P3 124.37(18) . . ?
C41 C36 P3 116.63(17) . . ?
C38 C37 C36 120.2(2) . . ?
C39 C38 C37 120.7(2) . . ?
C38 C39 C40 119.7(2) . . ?
C39 C40 C41 120.1(2) . . ?
C40 C41 C36 120.3(2) . . ?
C47 C42 C43 118.2(2) . . ?
C47 C42 P3 122.09(18) . . ?
C43 C42 P3 119.44(18) . . ?
C44 C43 C42 120.8(2) . . ?
C45 C44 C43 120.1(2) . . ?
C44 C45 C46 120.1(2) . . ?
C47 C46 C45 119.8(2) . . ?
C46 C47 C42 121.0(2) . . ?
O3 Cl1 O4 110.39(13) . . ?
O3 Cl1 O2 110.16(11) . . ?
O4 Cl1 O2 108.75(11) . . ?
O3 Cl1 O1 109.75(12) . . ?
O4 Cl1 O1 108.73(11) . . ?
O2 Cl1 O1 109.02(11) . . ?
C1 N1 H1 121.3 . . ?
P1 N1 H1 121.3 . . ?
C5 N3 H3 119.1 . . ?
P2 N3 H3 119.1 . . ?
C1 C2 H2A 121.3 . . ?
C3 C2 H2A 121.3 . . ?
C4 C3 H3B 119.4 . . ?
C2 C3 H3B 119.4 . . ?
C3 C4 H4A 121.1 . . ?
C5 C4 H4A 121.1 . . ?
C8 C7 H7A 120.1 . . ?
C6 C7 H7A 120.1 . . ?
C7 C8 H8A 119.9 . . ?
C9 C8 H8A 119.9 . . ?
C10 C9 H9A 120.2 . . ?
C8 C9 H9A 120.2 . . ?
C9 C10 H10A 119.8 . . ?
C11 C10 H10A 119.8 . . ?
C10 C11 H11A 119.9 . . ?
C6 C11 H11A 119.9 . . ?
C14 C13 H13A 120.2 . . ?
C12 C13 H13A 120.2 . . ?
C13 C14 H14A 119.7 . . ?
C15 C14 H14A 119.7 . . ?
C16 C15 H15A 120.1 . . ?
C14 C15 H15A 120.1 . . ?
C15 C16 H16A 120.0 . . ?
C17 C16 H16A 120.0 . . ?
C16 C17 H17A 119.8 . . ?
C12 C17 H17A 119.8 . . ?
C18 C19 H19A 120.1 . . ?
C20 C19 H19A 120.1 . . ?
C21 C20 H20A 119.8 . . ?
C19 C20 H20A 119.8 . . ?
C20 C21 H21A 119.8 . . ?
C22 C21 H21A 119.8 . . ?
C21 C22 H22A 120.2 . . ?
C23 C22 H22A 120.2 . . ?
C22 C23 H23A 119.9 . . ?
C18 C23 H23A 119.9 . . ?
C26 C25 H25A 119.6 . . ?
C24 C25 H25A 119.6 . . ?
C27 C26 H26A 120.1 . . ?
C25 C26 H26A 120.1 . . ?
C28 C27 H27A 120.0 . . ?
C26 C27 H27A 120.0 . . ?
C27 C28 H28A 119.7 . . ?
C29 C28 H28A 119.7 . . ?
C24 C29 H29A 119.9 . . ?
C28 C29 H29A 119.9 . . ?
C32 C31 H31A 119.8 . . ?
C30 C31 H31A 119.8 . . ?
C31 C32 H32A 119.8 . . ?
C33 C32 H32A 119.8 . . ?
C32 C33 H33A 120.3 . . ?
C34 C33 H33A 120.3 . . ?
C35 C34 H34A 119.8 . . ?
C33 C34 H34A 119.8 . . ?
C34 C35 H35A 119.9 . . ?
C30 C35 H35A 119.9 . . ?
C38 C37 H37A 119.9 . . ?
C36 C37 H37A 119.9 . . ?
C39 C38 H38A 119.6 . . ?
C37 C38 H38A 119.6 . . ?
C38 C39 H39A 120.2 . . ?
C40 C39 H39A 120.2 . . ?
C39 C40 H40A 120.0 . . ?
C41 C40 H40A 120.0 . . ?
C40 C41 H41A 119.8 . . ?
C36 C41 H41A 119.8 . . ?
C44 C43 H43A 119.6 . . ?
C42 C43 H43A 119.6 . . ?
C45 C44 H44A 120.0 . . ?
C43 C44 H44A 120.0 . . ?
C44 C45 H45A 119.9 . . ?
C46 C45 H45A 119.9 . . ?
C47 C46 H46A 120.1 . . ?
C45 C46 H46A 120.1 . . ?
C46 C47 H47A 119.5 . . ?
C42 C47 H47A 119.5 . . ?

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
N2 Cu1 P1 N1 -28.99(8) . . . . ?
P3 Cu1 P1 N1 95.08(7) . . . . ?
P2 Cu1 P1 N1 -94.84(7) . . . . ?
N2 Cu1 P1 C12 -138.27(10) . . . . ?
P3 Cu1 P1 C12 -14.20(9) . . . . ?
P2 Cu1 P1 C12 155.88(9) . . . . ?
N2 Cu1 P1 C6 83.12(11) . . . . ?
P3 Cu1 P1 C6 -152.81(10) . . . . ?
P2 Cu1 P1 C6 17.27(11) . . . . ?
N2 Cu1 P2 N3 9.61(8) . . . . ?
P3 Cu1 P2 N3 -114.91(7) . . . . ?
P1 Cu1 P2 N3 74.82(8) . . . . ?
N2 Cu1 P2 C18 -105.29(10) . . . . ?
P3 Cu1 P2 C18 130.18(9) . . . . ?
P1 Cu1 P2 C18 -40.09(10) . . . . ?
N2 Cu1 P2 C24 119.03(10) . . . . ?
P3 Cu1 P2 C24 -5.50(10) . . . . ?
P1 Cu1 P2 C24 -175.76(9) . . . . ?
N2 Cu1 P3 C36 -148.20(10) . . . . ?
P1 Cu1 P3 C36 118.58(8) . . . . ?
P2 Cu1 P3 C36 -54.70(8) . . . . ?
N2 Cu1 P3 C42 -28.94(11) . . . . ?
P1 Cu1 P3 C42 -122.17(8) . . . . ?
P2 Cu1 P3 C42 64.55(8) . . . . ?
N2 Cu1 P3 C30 93.42(11) . . . . ?
P1 Cu1 P3 C30 0.20(9) . . . . ?
P2 Cu1 P3 C30 -173.08(9) . . . . ?
C12 P1 N1 C1 164.10(16) . . . . ?
C6 P1 N1 C1 -93.75(17) . . . . ?
Cu1 P1 N1 C1 40.53(16) . . . . ?
P3 Cu1 N2 C5 99.44(16) . . . . ?
P1 Cu1 N2 C5 -151.14(17) . . . . ?
P2 Cu1 N2 C5 -7.55(16) . . . . ?
P3 Cu1 N2 C1 -86.28(16) . . . . ?
P1 Cu1 N2 C1 23.14(15) . . . . ?
P2 Cu1 N2 C1 166.72(16) . . . . ?
C18 P2 N3 C5 116.73(18) . . . . ?
C24 P2 N3 C5 -139.09(18) . . . . ?
Cu1 P2 N3 C5 -13.85(18) . . . . ?
C5 N2 C1 C2 -8.0(3) . . . . ?
Cu1 N2 C1 C2 177.65(16) . . . . ?
C5 N2 C1 N1 170.81(19) . . . . ?
Cu1 N2 C1 N1 -3.5(2) . . . . ?
P1 N1 C1 N2 -29.2(2) . . . . ?
P1 N1 C1 C2 149.65(18) . . . . ?
N2 C1 C2 C3 4.1(3) . . . . ?
N1 C1 C2 C3 -174.6(2) . . . . ?
C1 C2 C3 C4 1.9(3) . . . . ?
C2 C3 C4 C5 -4.0(3) . . . . ?
C1 N2 C5 N3 -173.25(19) . . . . ?
Cu1 N2 C5 N3 0.9(3) . . . . ?
C1 N2 C5 C4 5.8(3) . . . . ?
Cu1 N2 C5 C4 179.94(16) . . . . ?
P2 N3 C5 N2 10.2(3) . . . . ?
P2 N3 C5 C4 -168.77(17) . . . . ?
C3 C4 C5 N2 0.2(3) . . . . ?
C3 C4 C5 N3 179.1(2) . . . . ?
N1 P1 C6 C11 179.93(17) . . . . ?
C12 P1 C6 C11 -73.02(19) . . . . ?
Cu1 P1 C6 C11 72.2(2) . . . . ?
N1 P1 C6 C7 -3.6(2) . . . . ?
C12 P1 C6 C7 103.4(2) . . . . ?
Cu1 P1 C6 C7 -111.41(19) . . . . ?
C11 C6 C7 C8 0.2(3) . . . . ?
P1 C6 C7 C8 -176.16(18) . . . . ?
C6 C7 C8 C9 1.1(4) . . . . ?
C7 C8 C9 C10 -1.5(4) . . . . ?
C8 C9 C10 C11 0.6(4) . . . . ?
C9 C10 C11 C6 0.8(4) . . . . ?
C7 C6 C11 C10 -1.1(3) . . . . ?
P1 C6 C11 C10 175.45(19) . . . . ?
N1 P1 C12 C17 -149.25(17) . . . . ?
C6 P1 C12 C17 104.14(19) . . . . ?
Cu1 P1 C12 C17 -45.8(2) . . . . ?
N1 P1 C12 C13 37.8(2) . . . . ?
C6 P1 C12 C13 -68.8(2) . . . . ?
Cu1 P1 C12 C13 141.25(17) . . . . ?
C17 C12 C13 C14 0.6(3) . . . . ?
P1 C12 C13 C14 173.45(18) . . . . ?
C12 C13 C14 C15 -1.1(4) . . . . ?
C13 C14 C15 C16 1.1(4) . . . . ?
C14 C15 C16 C17 -0.8(4) . . . . ?
C15 C16 C17 C12 0.4(3) . . . . ?
C13 C12 C17 C16 -0.3(3) . . . . ?
P1 C12 C17 C16 -173.48(17) . . . . ?
N3 P2 C18 C19 -131.31(18) . . . . ?
C24 P2 C18 C19 123.05(19) . . . . ?
Cu1 P2 C18 C19 -20.0(2) . . . . ?
N3 P2 C18 C23 50.0(2) . . . . ?
C24 P2 C18 C23 -55.6(2) . . . . ?
Cu1 P2 C18 C23 161.31(16) . . . . ?
C23 C18 C19 C20 -0.1(3) . . . . ?
P2 C18 C19 C20 -178.80(18) . . . . ?
C18 C19 C20 C21 -1.2(4) . . . . ?
C19 C20 C21 C22 1.5(4) . . . . ?
C20 C21 C22 C23 -0.4(4) . . . . ?
C21 C22 C23 C18 -1.0(4) . . . . ?
C19 C18 C23 C22 1.2(4) . . . . ?
P2 C18 C23 C22 179.86(19) . . . . ?
N3 P2 C24 C25 -172.12(18) . . . . ?
C18 P2 C24 C25 -64.1(2) . . . . ?
Cu1 P2 C24 C25 80.94(19) . . . . ?
N3 P2 C24 C29 7.6(2) . . . . ?
C18 P2 C24 C29 115.6(2) . . . . ?
Cu1 P2 C24 C29 -99.4(2) . . . . ?
C29 C24 C25 C26 0.3(4) . . . . ?
P2 C24 C25 C26 179.99(19) . . . . ?
C24 C25 C26 C27 -0.5(4) . . . . ?
C25 C26 C27 C28 0.4(4) . . . . ?
C26 C27 C28 C29 0.0(4) . . . . ?
C25 C24 C29 C28 0.1(4) . . . . ?
P2 C24 C29 C28 -179.62(19) . . . . ?
C27 C28 C29 C24 -0.2(4) . . . . ?
C36 P3 C30 C35 10.4(2) . . . . ?
C42 P3 C30 C35 -100.1(2) . . . . ?
Cu1 P3 C30 C35 130.20(17) . . . . ?
C36 P3 C30 C31 -172.45(17) . . . . ?
C42 P3 C30 C31 77.10(19) . . . . ?
Cu1 P3 C30 C31 -52.6(2) . . . . ?
C35 C30 C31 C32 0.9(3) . . . . ?
P3 C30 C31 C32 -176.40(17) . . . . ?
C30 C31 C32 C33 0.9(3) . . . . ?
C31 C32 C33 C34 -2.0(4) . . . . ?
C32 C33 C34 C35 1.2(4) . . . . ?
C33 C34 C35 C30 0.5(4) . . . . ?
C31 C30 C35 C34 -1.6(3) . . . . ?
P3 C30 C35 C34 175.53(17) . . . . ?
C42 P3 C36 C37 10.6(2) . . . . ?
C30 P3 C36 C37 -94.3(2) . . . . ?
Cu1 P3 C36 C37 135.60(19) . . . . ?
C42 P3 C36 C41 -167.88(18) . . . . ?
C30 P3 C36 C41 87.19(19) . . . . ?
Cu1 P3 C36 C41 -42.86(19) . . . . ?
C41 C36 C37 C38 0.0(3) . . . . ?
P3 C36 C37 C38 -178.39(18) . . . . ?
C36 C37 C38 C39 -0.5(4) . . . . ?
C37 C38 C39 C40 0.3(4) . . . . ?
C38 C39 C40 C41 0.4(4) . . . . ?
C39 C40 C41 C36 -0.9(4) . . . . ?
C37 C36 C41 C40 0.7(4) . . . . ?
P3 C36 C41 C40 179.25(19) . . . . ?
C36 P3 C42 C47 -79.1(2) . . . . ?
C30 P3 C42 C47 28.4(2) . . . . ?
Cu1 P3 C42 C47 161.96(17) . . . . ?
C36 P3 C42 C43 106.87(19) . . . . ?
C30 P3 C42 C43 -145.55(19) . . . . ?
Cu1 P3 C42 C43 -12.0(2) . . . . ?
C47 C42 C43 C44 0.3(3) . . . . ?
P3 C42 C43 C44 174.48(18) . . . . ?
C42 C43 C44 C45 -1.3(4) . . . . ?
C43 C44 C45 C46 1.5(4) . . . . ?
C44 C45 C46 C47 -0.8(4) . . . . ?
C45 C46 C47 C42 -0.2(4) . . . . ?
C43 C42 C47 C46 0.5(4) . . . . ?
P3 C42 C47 C46 -173.60(19) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O1 0.88 2.16 2.985(2) 155.5 .
N3 H3 O2 0.88 2.15 3.023(3) 170.2 4_566

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.48
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.067
####################################################################### 
# 
# 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_nd1114
_database_code_depnum_ccdc_archive 'CCDC 1522541'
_audit_update_record             
;
2016-12-13 deposited with the CCDC.
2017-09-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H50 Cu N6 O0.34 P4, Cl O4'
_chemical_formula_sum            'C58 H50 Cl Cu N6 O4.34 P4'
_chemical_formula_weight         1123.35

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   P21/n
_symmetry_space_group_name_Hall  '-P 2yn'

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                   19.6651(16)
_cell_length_b                   12.1590(11)
_cell_length_c                   22.774(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.059(2)
_cell_angle_gamma                90.00
_cell_volume                     5282.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9616
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      24.73

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2323
_exptl_absorpt_coefficient_mu    0.640
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9064
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS, Sheldrick, 2008'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(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  'Bruker Kappa X8-APEX-II'
_diffrn_measurement_method       'combination of ω and φ-scans '
_diffrn_detector_area_resol_mean 8.33
_diffrn_reflns_number            63333
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.23
_diffrn_reflns_theta_max         26.39
_reflns_number_total             10809
_reflns_number_gt                8222
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX-II v2010-7'
_computing_cell_refinement       'Bruker SAINT v7.66A'
_computing_data_reduction        'Bruker SAINT v7.66A'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

Amide hydrogens were initially located from a difference Fourier map and
were subsequently included in geometrically calculated positions.

Small, but significant, residual electron density at approx. 1.4 Å from
the pendant phosphorus atoms was observed in a Fourier difference map.
Inclusion of these peaks as partial occupancy oxygen atoms improved the 
model.  The occupancies of each were refined independently, yielding 
occupancies of 0.18 and 0.15.  There is no reason to assume that both
are present in the same molecule, or at the same time.

;

_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)+(0.0400P)²+5.2319P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10809
_refine_ls_number_parameters     677
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.1010
_refine_ls_wR_factor_gt          0.0906
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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 0.453036(14) 0.68145(2) 0.243437(13) 0.01818(8) Uani 1 1 d . . .
P1 P 0.35556(3) 0.75989(5) 0.19150(3) 0.01976(14) Uani 1 1 d . . .
P2 P 0.60581(4) 0.38395(6) 0.22557(3) 0.02722(16) Uani 1 1 d . . .
P3 P 0.47092(3) 0.65696(5) 0.34271(3) 0.01928(14) Uani 1 1 d . . .
P4 P 0.58441(4) 0.80790(6) 0.10188(3) 0.02737(16) Uani 1 1 d . . .
N1 N 0.33059(10) 0.65960(17) 0.13901(9) 0.0230(5) Uani 1 1 d . . .
H1 H 0.2887 0.6636 0.1142 0.028 Uiso 1 1 calc R . .
N2 N 0.43261(10) 0.56024(17) 0.17770(9) 0.0181(4) Uani 1 1 d . B .
N3 N 0.53444(10) 0.46750(18) 0.22170(9) 0.0238(5) Uani 1 1 d . B .
H3 H 0.5353 0.5096 0.2533 0.029 Uiso 1 1 calc R . .
N4 N 0.55480(10) 0.70210(17) 0.36275(9) 0.0208(5) Uani 1 1 d . A .
H4 H 0.5761 0.7056 0.4014 0.025 Uiso 1 1 calc R . .
N5 N 0.55635(10) 0.73011(16) 0.26142(9) 0.0174(4) Uani 1 1 d . A .
N6 N 0.55429(11) 0.75195(19) 0.15991(9) 0.0262(5) Uani 1 1 d . A .
H6 H 0.5134 0.7183 0.1513 0.031 Uiso 1 1 calc R . .
C1 C 0.37317(12) 0.5719(2) 0.13359(11) 0.0201(5) Uani 1 1 d . . .
C2 C 0.35547(13) 0.4990(2) 0.08460(11) 0.0246(6) Uani 1 1 d . . .
H2A H 0.3129 0.5073 0.0545 0.030 Uiso 1 1 calc R . .
C3 C 0.40126(14) 0.4153(2) 0.08128(12) 0.0285(6) Uani 1 1 d . . .
H3A H 0.3909 0.3662 0.0479 0.034 Uiso 1 1 calc R . .
C4 C 0.46209(14) 0.4018(2) 0.12596(12) 0.0270(6) Uani 1 1 d . B .
H4A H 0.4937 0.3438 0.1238 0.032 Uiso 1 1 calc R . .
C5 C 0.47594(13) 0.4752(2) 0.17413(11) 0.0210(5) Uani 1 1 d . . .
C6 C 0.28304(13) 0.7675(2) 0.22801(11) 0.0221(5) Uani 1 1 d . . .
C7 C 0.27015(16) 0.8637(2) 0.25637(14) 0.0372(7) Uani 1 1 d . . .
H7A H 0.2964 0.9281 0.2532 0.045 Uiso 1 1 calc R . .
C8 C 0.21953(18) 0.8670(3) 0.28922(15) 0.0431(8) Uani 1 1 d . . .
H8A H 0.2111 0.9337 0.3080 0.052 Uiso 1 1 calc R . .
C9 C 0.18153(15) 0.7755(3) 0.29500(14) 0.0388(7) Uani 1 1 d . . .
H9A H 0.1468 0.7784 0.3176 0.047 Uiso 1 1 calc R . .
C10 C 0.19393(17) 0.6798(3) 0.26802(17) 0.0489(9) Uani 1 1 d . . .
H10A H 0.1679 0.6156 0.2721 0.059 Uiso 1 1 calc R . .
C11 C 0.24439(16) 0.6756(3) 0.23455(15) 0.0404(8) Uani 1 1 d . . .
H11A H 0.2524 0.6085 0.2159 0.048 Uiso 1 1 calc R . .
C12 C 0.34957(14) 0.8876(2) 0.14930(12) 0.0263(6) Uani 1 1 d . . .
C13 C 0.28830(16) 0.9213(2) 0.10829(13) 0.0351(7) Uani 1 1 d . . .
H13A H 0.2469 0.8782 0.1025 0.042 Uiso 1 1 calc R . .
C14 C 0.2881(2) 1.0181(3) 0.07603(14) 0.0469(9) Uani 1 1 d . . .
H14A H 0.2468 1.0402 0.0473 0.056 Uiso 1 1 calc R . .
C15 C 0.3471(2) 1.0820(3) 0.08535(17) 0.0560(10) Uani 1 1 d . . .
H15A H 0.3463 1.1484 0.0632 0.067 Uiso 1 1 calc R . .
C16 C 0.4072(2) 1.0513(3) 0.12620(18) 0.0551(10) Uani 1 1 d . . .
H16A H 0.4477 1.0966 0.1328 0.066 Uiso 1 1 calc R . .
C17 C 0.40886(16) 0.9533(2) 0.15816(15) 0.0394(7) Uani 1 1 d . . .
H17A H 0.4508 0.9314 0.1862 0.047 Uiso 1 1 calc R . .
C18 C 0.57951(14) 0.2542(2) 0.25426(12) 0.0280(6) Uani 1 1 d . B .
C19 C 0.62616(18) 0.1674(3) 0.25943(16) 0.0450(8) Uani 1 1 d . . .
H19A H 0.6693 0.1775 0.2483 0.054 Uiso 1 1 calc R B .
C20 C 0.6108(2) 0.0664(3) 0.28062(19) 0.0581(10) Uani 1 1 d . B .
H20A H 0.6432 0.0076 0.2839 0.070 Uiso 1 1 calc R . .
C21 C 0.5490(2) 0.0507(3) 0.29687(17) 0.0516(9) Uani 1 1 d . . .
H21A H 0.5382 -0.0191 0.3111 0.062 Uiso 1 1 calc R B .
C22 C 0.50283(19) 0.1361(3) 0.29254(19) 0.0601(10) Uani 1 1 d . B .
H22A H 0.4601 0.1258 0.3042 0.072 Uiso 1 1 calc R . .
C23 C 0.51797(17) 0.2378(3) 0.27120(17) 0.0484(9) Uani 1 1 d . . .
H23A H 0.4855 0.2965 0.2683 0.058 Uiso 1 1 calc R B .
C24 C 0.66162(13) 0.4436(2) 0.29425(12) 0.0272(6) Uani 1 1 d . B .
C25 C 0.72338(14) 0.4953(2) 0.29096(13) 0.0311(6) Uani 1 1 d . . .
H25A H 0.7358 0.4998 0.2532 0.037 Uiso 1 1 calc R B .
C26 C 0.76736(16) 0.5406(2) 0.34249(14) 0.0376(7) Uani 1 1 d . B .
H26A H 0.8104 0.5736 0.3401 0.045 Uiso 1 1 calc R . .
C27 C 0.74877(16) 0.5377(2) 0.39683(14) 0.0385(7) Uani 1 1 d . . .
H27A H 0.7785 0.5698 0.4318 0.046 Uiso 1 1 calc R B .
C28 C 0.68694(15) 0.4881(3) 0.40042(13) 0.0362(7) Uani 1 1 d . B .
H28A H 0.6736 0.4875 0.4378 0.043 Uiso 1 1 calc R . .
C29 C 0.64418(15) 0.4393(3) 0.34978(13) 0.0332(7) Uani 1 1 d . . .
H29A H 0.6026 0.4026 0.3530 0.040 Uiso 1 1 calc R B .
C30 C 0.59139(12) 0.7576(2) 0.21920(11) 0.0198(5) Uani 1 1 d . . .
C31 C 0.66185(13) 0.7887(2) 0.23496(12) 0.0239(6) Uani 1 1 d . A .
H31A H 0.6860 0.8060 0.2047 0.029 Uiso 1 1 calc R . .
C32 C 0.69556(13) 0.7939(2) 0.29546(12) 0.0236(6) Uani 1 1 d . . .
H32A H 0.7433 0.8160 0.3071 0.028 Uiso 1 1 calc R A .
C33 C 0.66076(13) 0.7672(2) 0.33941(11) 0.0214(5) Uani 1 1 d . A .
H33A H 0.6836 0.7717 0.3812 0.026 Uiso 1 1 calc R . .
C34 C 0.59123(12) 0.7337(2) 0.32055(11) 0.0181(5) Uani 1 1 d . . .
C35 C 0.42607(13) 0.7438(2) 0.38616(11) 0.0218(5) Uani 1 1 d . . .
C36 C 0.45210(15) 0.8462(2) 0.40699(14) 0.0348(7) Uani 1 1 d . . .
H36A H 0.4961 0.8697 0.4012 0.042 Uiso 1 1 calc R . .
C37 C 0.41448(17) 0.9151(3) 0.43628(15) 0.0433(8) Uani 1 1 d . . .
H37A H 0.4326 0.9853 0.4503 0.052 Uiso 1 1 calc R . .
C38 C 0.35068(16) 0.8810(3) 0.44497(14) 0.0406(8) Uani 1 1 d . . .
H38A H 0.3250 0.9279 0.4651 0.049 Uiso 1 1 calc R . .
C39 C 0.32424(15) 0.7799(3) 0.42471(14) 0.0372(7) Uani 1 1 d . . .
H39A H 0.2803 0.7572 0.4308 0.045 Uiso 1 1 calc R . .
C40 C 0.36121(14) 0.7107(2) 0.39540(12) 0.0296(6) Uani 1 1 d . . .
H40A H 0.3426 0.6407 0.3815 0.036 Uiso 1 1 calc R . .
C41 C 0.47082(13) 0.5219(2) 0.37666(11) 0.0231(6) Uani 1 1 d . . .
C42 C 0.51908(14) 0.4889(2) 0.42927(12) 0.0282(6) Uani 1 1 d . . .
H42A H 0.5534 0.5393 0.4502 0.034 Uiso 1 1 calc R . .
C43 C 0.51699(16) 0.3830(3) 0.45098(13) 0.0353(7) Uani 1 1 d . . .
H43A H 0.5510 0.3601 0.4860 0.042 Uiso 1 1 calc R . .
C44 C 0.46575(17) 0.3104(3) 0.42203(14) 0.0395(7) Uani 1 1 d . . .
H44A H 0.4644 0.2379 0.4373 0.047 Uiso 1 1 calc R . .
C45 C 0.41650(17) 0.3432(3) 0.37103(15) 0.0442(8) Uani 1 1 d . . .
H45A H 0.3802 0.2942 0.3520 0.053 Uiso 1 1 calc R . .
C46 C 0.41983(15) 0.4475(2) 0.34752(13) 0.0341(7) Uani 1 1 d . . .
H46A H 0.3871 0.4685 0.3113 0.041 Uiso 1 1 calc R . .
C47 C 0.51013(15) 0.7774(2) 0.03892(12) 0.0313(6) Uani 1 1 d . A .
C48 C 0.4692(2) 0.6864(3) 0.03303(15) 0.0579(10) Uani 1 1 d . . .
H48A H 0.4796 0.6305 0.0630 0.069 Uiso 1 1 calc R A .
C49 C 0.4119(2) 0.6738(3) -0.01666(15) 0.0612(11) Uani 1 1 d . A .
H49A H 0.3827 0.6108 -0.0193 0.073 Uiso 1 1 calc R . .
C50 C 0.39767(17) 0.7507(3) -0.06104(15) 0.0463(8) Uani 1 1 d . . .
H50A H 0.3573 0.7434 -0.0936 0.056 Uiso 1 1 calc R A .
C51 C 0.44207(18) 0.8400(3) -0.05890(16) 0.0516(9) Uani 1 1 d . A .
H51A H 0.4341 0.8916 -0.0912 0.062 Uiso 1 1 calc R . .
C52 C 0.49827(17) 0.8531(3) -0.00899(15) 0.0449(8) Uani 1 1 d . . .
H52A H 0.5290 0.9140 -0.0073 0.054 Uiso 1 1 calc R A .
C53 C 0.65080(14) 0.7091(2) 0.09206(11) 0.0268(6) Uani 1 1 d . A .
C54 C 0.70673(16) 0.7494(3) 0.07151(13) 0.0371(7) Uani 1 1 d . . .
H54A H 0.7080 0.8251 0.0614 0.045 Uiso 1 1 calc R A .
C55 C 0.76092(17) 0.6807(3) 0.06561(16) 0.0489(9) Uani 1 1 d . A .
H55A H 0.7990 0.7096 0.0516 0.059 Uiso 1 1 calc R . .
C56 C 0.75994(17) 0.5715(3) 0.07989(15) 0.0458(8) Uani 1 1 d . . .
H56A H 0.7970 0.5245 0.0756 0.055 Uiso 1 1 calc R A .
C57 C 0.70469(17) 0.5303(3) 0.10054(14) 0.0413(8) Uani 1 1 d . A .
H57A H 0.7039 0.4544 0.1103 0.050 Uiso 1 1 calc R . .
C58 C 0.65040(16) 0.5978(2) 0.10719(13) 0.0348(7) Uani 1 1 d . . .
H58A H 0.6130 0.5686 0.1220 0.042 Uiso 1 1 calc R A .
O11 O 0.6006(6) 0.9193(10) 0.0990(5) 0.048(5) Uiso 0.188(7) 1 d P A 1
O12 O 0.6377(8) 0.3717(14) 0.1822(7) 0.053(6) Uiso 0.152(7) 1 d P B 1
Cl1 Cl 0.32546(3) 0.19520(5) 0.49389(3) 0.02629(15) Uani 1 1 d . . .
O1 O 0.31738(10) 0.17828(17) 0.42976(8) 0.0336(5) Uani 1 1 d . . .
O2 O 0.25854(11) 0.1798(2) 0.50766(10) 0.0459(6) Uani 1 1 d . . .
O3 O 0.35005(11) 0.30485(17) 0.51023(9) 0.0389(5) Uani 1 1 d . . .
O4 O 0.37431(11) 0.11761(18) 0.52802(9) 0.0454(6) 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 N5 2.0594(19) . ?
Cu1 N2 2.069(2) . ?
Cu1 P1 2.2094(7) . ?
Cu1 P3 2.2221(7) . ?
P1 N1 1.695(2) . ?
P1 C12 1.815(3) . ?
P1 C6 1.820(3) . ?
P2 O12 1.300(16) . ?
P2 N3 1.717(2) . ?
P2 C24 1.828(3) . ?
P2 C18 1.830(3) . ?
P3 N4 1.692(2) . ?
P3 C35 1.815(3) . ?
P3 C41 1.816(3) . ?
P4 O11 1.396(12) . ?
P4 N6 1.715(2) . ?
P4 C47 1.819(3) . ?
P4 C53 1.828(3) . ?
N1 C1 1.380(3) . ?
N2 C1 1.351(3) . ?
N2 C5 1.355(3) . ?
N3 C5 1.379(3) . ?
N4 C34 1.385(3) . ?
N5 C30 1.354(3) . ?
N5 C34 1.355(3) . ?
N6 C30 1.372(3) . ?
C1 C2 1.401(3) . ?
C2 C3 1.373(4) . ?
C3 C4 1.379(4) . ?
C4 C5 1.389(4) . ?
C6 C11 1.380(4) . ?
C6 C7 1.389(4) . ?
C7 C8 1.384(4) . ?
C8 C9 1.364(4) . ?
C9 C10 1.365(4) . ?
C10 C11 1.391(4) . ?
C12 C17 1.387(4) . ?
C12 C13 1.395(4) . ?
C13 C14 1.387(4) . ?
C14 C15 1.369(5) . ?
C15 C16 1.366(5) . ?
C16 C17 1.392(4) . ?
C18 C23 1.371(4) . ?
C18 C19 1.385(4) . ?
C19 C20 1.379(5) . ?
C20 C21 1.366(5) . ?
C21 C22 1.368(5) . ?
C22 C23 1.387(5) . ?
C24 C25 1.386(4) . ?
C24 C29 1.389(4) . ?
C25 C26 1.391(4) . ?
C26 C27 1.373(4) . ?
C27 C28 1.377(4) . ?
C28 C29 1.385(4) . ?
C30 C31 1.397(3) . ?
C31 C32 1.378(4) . ?
C32 C33 1.381(4) . ?
C33 C34 1.391(3) . ?
C35 C36 1.386(4) . ?
C35 C40 1.401(4) . ?
C36 C37 1.390(4) . ?
C37 C38 1.380(4) . ?
C38 C39 1.370(4) . ?
C39 C40 1.385(4) . ?
C41 C46 1.393(4) . ?
C41 C42 1.394(4) . ?
C42 C43 1.384(4) . ?
C43 C44 1.381(4) . ?
C44 C45 1.378(4) . ?
C45 C46 1.384(4) . ?
C47 C48 1.355(4) . ?
C47 C52 1.403(4) . ?
C48 C49 1.398(5) . ?
C49 C50 1.355(5) . ?
C50 C51 1.387(5) . ?
C51 C52 1.389(4) . ?
C53 C54 1.386(4) . ?
C53 C58 1.396(4) . ?
C54 C55 1.387(5) . ?
C55 C56 1.368(5) . ?
C56 C57 1.379(5) . ?
C57 C58 1.384(4) . ?
Cl1 O4 1.433(2) . ?
Cl1 O3 1.436(2) . ?
Cl1 O2 1.437(2) . ?
Cl1 O1 1.4449(19) . ?
N1 H1 0.8800 . ?
N3 H3 0.8800 . ?
N4 H4 0.8800 . ?
N6 H6 0.8800 . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9500 . ?
C4 H4A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 H11A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9500 . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9500 . ?
C42 H42A 0.9500 . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C48 H48A 0.9500 . ?
C49 H49A 0.9500 . ?
C50 H50A 0.9500 . ?
C51 H51A 0.9500 . ?
C52 H52A 0.9500 . ?
C54 H54A 0.9500 . ?
C55 H55A 0.9500 . ?
C56 H56A 0.9500 . ?
C57 H57A 0.9500 . ?
C58 H58A 0.9500 . ?

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
N5 Cu1 N2 110.93(8) . . ?
N5 Cu1 P1 131.92(6) . . ?
N2 Cu1 P1 85.95(6) . . ?
N5 Cu1 P3 86.07(6) . . ?
N2 Cu1 P3 126.55(6) . . ?
P1 Cu1 P3 120.32(3) . . ?
N1 P1 C12 105.77(11) . . ?
N1 P1 C6 103.55(11) . . ?
C12 P1 C6 103.94(12) . . ?
N1 P1 Cu1 97.59(7) . . ?
C12 P1 Cu1 126.10(9) . . ?
C6 P1 Cu1 116.86(8) . . ?
O12 P2 N3 124.6(7) . . ?
O12 P2 C24 113.3(7) . . ?
N3 P2 C24 97.04(11) . . ?
O12 P2 C18 113.7(7) . . ?
N3 P2 C18 103.30(12) . . ?
C24 P2 C18 101.50(13) . . ?
N4 P3 C35 103.61(11) . . ?
N4 P3 C41 106.28(11) . . ?
C35 P3 C41 104.06(12) . . ?
N4 P3 Cu1 97.69(7) . . ?
C35 P3 Cu1 119.93(8) . . ?
C41 P3 Cu1 122.56(9) . . ?
O11 P4 N6 123.1(5) . . ?
O11 P4 C47 108.0(5) . . ?
N6 P4 C47 99.49(12) . . ?
O11 P4 C53 117.0(5) . . ?
N6 P4 C53 102.95(12) . . ?
C47 P4 C53 103.30(13) . . ?
C1 N1 P1 122.76(17) . . ?
C1 N2 C5 118.6(2) . . ?
C1 N2 Cu1 116.36(16) . . ?
C5 N2 Cu1 124.93(16) . . ?
C5 N3 P2 126.59(18) . . ?
C34 N4 P3 122.50(16) . . ?
C30 N5 C34 118.4(2) . . ?
C30 N5 Cu1 125.27(16) . . ?
C34 N5 Cu1 116.33(16) . . ?
C30 N6 P4 122.55(18) . . ?
N2 C1 N1 116.7(2) . . ?
N2 C1 C2 121.9(2) . . ?
N1 C1 C2 121.4(2) . . ?
C3 C2 C1 118.3(2) . . ?
C2 C3 C4 120.7(2) . . ?
C3 C4 C5 118.4(2) . . ?
N2 C5 N3 114.9(2) . . ?
N2 C5 C4 122.2(2) . . ?
N3 C5 C4 122.9(2) . . ?
C11 C6 C7 117.7(3) . . ?
C11 C6 P1 121.4(2) . . ?
C7 C6 P1 120.5(2) . . ?
C8 C7 C6 120.8(3) . . ?
C9 C8 C7 120.8(3) . . ?
C8 C9 C10 119.3(3) . . ?
C9 C10 C11 120.5(3) . . ?
C6 C11 C10 120.9(3) . . ?
C17 C12 C13 119.1(3) . . ?
C17 C12 P1 118.1(2) . . ?
C13 C12 P1 122.7(2) . . ?
C14 C13 C12 119.6(3) . . ?
C15 C14 C13 120.4(3) . . ?
C16 C15 C14 120.7(3) . . ?
C15 C16 C17 119.8(3) . . ?
C12 C17 C16 120.3(3) . . ?
C23 C18 C19 118.5(3) . . ?
C23 C18 P2 124.8(2) . . ?
C19 C18 P2 116.7(2) . . ?
C20 C19 C18 120.7(3) . . ?
C21 C20 C19 120.3(3) . . ?
C20 C21 C22 119.5(3) . . ?
C21 C22 C23 120.5(3) . . ?
C18 C23 C22 120.5(3) . . ?
C25 C24 C29 118.7(3) . . ?
C25 C24 P2 119.0(2) . . ?
C29 C24 P2 122.3(2) . . ?
C24 C25 C26 120.5(3) . . ?
C27 C26 C25 120.2(3) . . ?
C26 C27 C28 119.8(3) . . ?
C27 C28 C29 120.3(3) . . ?
C28 C29 C24 120.5(3) . . ?
N5 C30 N6 116.5(2) . . ?
N5 C30 C31 121.9(2) . . ?
N6 C30 C31 121.6(2) . . ?
C32 C31 C30 118.4(2) . . ?
C31 C32 C33 120.8(2) . . ?
C32 C33 C34 117.9(2) . . ?
N5 C34 N4 117.3(2) . . ?
N5 C34 C33 122.6(2) . . ?
N4 C34 C33 120.1(2) . . ?
C36 C35 C40 118.7(2) . . ?
C36 C35 P3 121.4(2) . . ?
C40 C35 P3 119.7(2) . . ?
C35 C36 C37 120.7(3) . . ?
C38 C37 C36 119.8(3) . . ?
C39 C38 C37 120.3(3) . . ?
C38 C39 C40 120.4(3) . . ?
C39 C40 C35 120.1(3) . . ?
C46 C41 C42 119.0(3) . . ?
C46 C41 P3 117.4(2) . . ?
C42 C41 P3 123.7(2) . . ?
C43 C42 C41 120.1(3) . . ?
C44 C43 C42 120.4(3) . . ?
C45 C44 C43 120.0(3) . . ?
C44 C45 C46 120.1(3) . . ?
C45 C46 C41 120.4(3) . . ?
C48 C47 C52 118.4(3) . . ?
C48 C47 P4 126.0(2) . . ?
C52 C47 P4 115.4(2) . . ?
C47 C48 C49 120.8(3) . . ?
C50 C49 C48 120.5(3) . . ?
C49 C50 C51 120.0(3) . . ?
C50 C51 C52 119.2(3) . . ?
C51 C52 C47 120.7(3) . . ?
C54 C53 C58 118.6(3) . . ?
C54 C53 P4 117.2(2) . . ?
C58 C53 P4 124.0(2) . . ?
C53 C54 C55 120.7(3) . . ?
C56 C55 C54 120.4(3) . . ?
C55 C56 C57 119.4(3) . . ?
C56 C57 C58 121.0(3) . . ?
C57 C58 C53 119.8(3) . . ?
O4 Cl1 O3 109.36(13) . . ?
O4 Cl1 O2 108.94(14) . . ?
O3 Cl1 O2 109.44(14) . . ?
O4 Cl1 O1 110.44(13) . . ?
O3 Cl1 O1 109.97(12) . . ?
O2 Cl1 O1 108.68(12) . . ?
C1 N1 H1 118.6 . . ?
P1 N1 H1 118.6 . . ?
C5 N3 H3 116.7 . . ?
P2 N3 H3 116.7 . . ?
C34 N4 H4 118.8 . . ?
P3 N4 H4 118.8 . . ?
C30 N6 H6 118.7 . . ?
P4 N6 H6 118.7 . . ?
C3 C2 H2A 120.9 . . ?
C1 C2 H2A 120.9 . . ?
C2 C3 H3A 119.7 . . ?
C4 C3 H3A 119.7 . . ?
C3 C4 H4A 120.8 . . ?
C5 C4 H4A 120.8 . . ?
C8 C7 H7A 119.6 . . ?
C6 C7 H7A 119.6 . . ?
C9 C8 H8A 119.6 . . ?
C7 C8 H8A 119.6 . . ?
C8 C9 H9A 120.3 . . ?
C10 C9 H9A 120.3 . . ?
C9 C10 H10A 119.8 . . ?
C11 C10 H10A 119.8 . . ?
C6 C11 H11A 119.5 . . ?
C10 C11 H11A 119.5 . . ?
C14 C13 H13A 120.2 . . ?
C12 C13 H13A 120.2 . . ?
C15 C14 H14A 119.8 . . ?
C13 C14 H14A 119.8 . . ?
C16 C15 H15A 119.7 . . ?
C14 C15 H15A 119.7 . . ?
C15 C16 H16A 120.1 . . ?
C17 C16 H16A 120.1 . . ?
C12 C17 H17A 119.8 . . ?
C16 C17 H17A 119.8 . . ?
C20 C19 H19A 119.6 . . ?
C18 C19 H19A 119.6 . . ?
C21 C20 H20A 119.8 . . ?
C19 C20 H20A 119.8 . . ?
C20 C21 H21A 120.3 . . ?
C22 C21 H21A 120.3 . . ?
C21 C22 H22A 119.8 . . ?
C23 C22 H22A 119.8 . . ?
C18 C23 H23A 119.7 . . ?
C22 C23 H23A 119.7 . . ?
C24 C25 H25A 119.8 . . ?
C26 C25 H25A 119.8 . . ?
C27 C26 H26A 119.9 . . ?
C25 C26 H26A 119.9 . . ?
C26 C27 H27A 120.1 . . ?
C28 C27 H27A 120.1 . . ?
C27 C28 H28A 119.9 . . ?
C29 C28 H28A 119.9 . . ?
C28 C29 H29A 119.7 . . ?
C24 C29 H29A 119.7 . . ?
C32 C31 H31A 120.8 . . ?
C30 C31 H31A 120.8 . . ?
C31 C32 H32A 119.6 . . ?
C33 C32 H32A 119.6 . . ?
C32 C33 H33A 121.1 . . ?
C34 C33 H33A 121.1 . . ?
C35 C36 H36A 119.7 . . ?
C37 C36 H36A 119.7 . . ?
C38 C37 H37A 120.1 . . ?
C36 C37 H37A 120.1 . . ?
C39 C38 H38A 119.9 . . ?
C37 C38 H38A 119.9 . . ?
C38 C39 H39A 119.8 . . ?
C40 C39 H39A 119.8 . . ?
C39 C40 H40A 119.9 . . ?
C35 C40 H40A 119.9 . . ?
C43 C42 H42A 120.0 . . ?
C41 C42 H42A 120.0 . . ?
C44 C43 H43A 119.8 . . ?
C42 C43 H43A 119.8 . . ?
C45 C44 H44A 120.0 . . ?
C43 C44 H44A 120.0 . . ?
C44 C45 H45A 120.0 . . ?
C46 C45 H45A 120.0 . . ?
C45 C46 H46A 119.8 . . ?
C41 C46 H46A 119.8 . . ?
C47 C48 H48A 119.6 . . ?
C49 C48 H48A 119.6 . . ?
C50 C49 H49A 119.7 . . ?
C48 C49 H49A 119.7 . . ?
C49 C50 H50A 120.0 . . ?
C51 C50 H50A 120.0 . . ?
C50 C51 H51A 120.4 . . ?
C52 C51 H51A 120.4 . . ?
C51 C52 H52A 119.7 . . ?
C47 C52 H52A 119.7 . . ?
C53 C54 H54A 119.6 . . ?
C55 C54 H54A 119.6 . . ?
C56 C55 H55A 119.8 . . ?
C54 C55 H55A 119.8 . . ?
C55 C56 H56A 120.3 . . ?
C57 C56 H56A 120.3 . . ?
C56 C57 H57A 119.5 . . ?
C58 C57 H57A 119.5 . . ?
C57 C58 H58A 120.1 . . ?
C53 C58 H58A 120.1 . . ?

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
N5 Cu1 P1 N1 119.35(11) . . . . ?
N2 Cu1 P1 N1 4.66(10) . . . . ?
P3 Cu1 P1 N1 -125.90(8) . . . . ?
N5 Cu1 P1 C12 3.47(14) . . . . ?
N2 Cu1 P1 C12 -111.22(12) . . . . ?
P3 Cu1 P1 C12 118.22(11) . . . . ?
N5 Cu1 P1 C6 -131.24(12) . . . . ?
N2 Cu1 P1 C6 114.07(11) . . . . ?
P3 Cu1 P1 C6 -16.49(10) . . . . ?
N5 Cu1 P3 N4 2.94(9) . . . . ?
N2 Cu1 P3 N4 116.20(10) . . . . ?
P1 Cu1 P3 N4 -134.42(8) . . . . ?
N5 Cu1 P3 C35 113.54(11) . . . . ?
N2 Cu1 P3 C35 -133.20(12) . . . . ?
P1 Cu1 P3 C35 -23.83(11) . . . . ?
N5 Cu1 P3 C41 -112.01(11) . . . . ?
N2 Cu1 P3 C41 1.24(12) . . . . ?
P1 Cu1 P3 C41 110.62(10) . . . . ?
C12 P1 N1 C1 122.1(2) . . . . ?
C6 P1 N1 C1 -128.9(2) . . . . ?
Cu1 P1 N1 C1 -8.9(2) . . . . ?
N5 Cu1 N2 C1 -135.09(17) . . . . ?
P1 Cu1 N2 C1 -1.46(16) . . . . ?
P3 Cu1 N2 C1 123.83(16) . . . . ?
N5 Cu1 N2 C5 41.0(2) . . . . ?
P1 Cu1 N2 C5 174.64(19) . . . . ?
P3 Cu1 N2 C5 -60.1(2) . . . . ?
O12 P2 N3 C5 45.5(9) . . . . ?
C24 P2 N3 C5 170.2(2) . . . . ?
C18 P2 N3 C5 -86.2(2) . . . . ?
C35 P3 N4 C34 -126.9(2) . . . . ?
C41 P3 N4 C34 123.7(2) . . . . ?
Cu1 P3 N4 C34 -3.5(2) . . . . ?
N2 Cu1 N5 C30 48.9(2) . . . . ?
P1 Cu1 N5 C30 -55.1(2) . . . . ?
P3 Cu1 N5 C30 176.7(2) . . . . ?
N2 Cu1 N5 C34 -130.66(17) . . . . ?
P1 Cu1 N5 C34 125.34(15) . . . . ?
P3 Cu1 N5 C34 -2.87(16) . . . . ?
O11 P4 N6 C30 -58.5(6) . . . . ?
C47 P4 N6 C30 -177.4(2) . . . . ?
C53 P4 N6 C30 76.5(2) . . . . ?
C5 N2 C1 N1 -180.0(2) . . . . ?
Cu1 N2 C1 N1 -3.6(3) . . . . ?
C5 N2 C1 C2 -0.2(4) . . . . ?
Cu1 N2 C1 C2 176.20(19) . . . . ?
P1 N1 C1 N2 9.1(3) . . . . ?
P1 N1 C1 C2 -170.70(19) . . . . ?
N2 C1 C2 C3 -1.6(4) . . . . ?
N1 C1 C2 C3 178.2(2) . . . . ?
C1 C2 C3 C4 1.7(4) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C1 N2 C5 N3 -178.3(2) . . . . ?
Cu1 N2 C5 N3 5.6(3) . . . . ?
C1 N2 C5 C4 1.7(4) . . . . ?
Cu1 N2 C5 C4 -174.29(19) . . . . ?
P2 N3 C5 N2 -169.17(17) . . . . ?
P2 N3 C5 C4 10.8(4) . . . . ?
C3 C4 C5 N2 -1.5(4) . . . . ?
C3 C4 C5 N3 178.6(2) . . . . ?
N1 P1 C6 C11 32.2(3) . . . . ?
C12 P1 C6 C11 142.6(2) . . . . ?
Cu1 P1 C6 C11 -73.7(2) . . . . ?
N1 P1 C6 C7 -155.3(2) . . . . ?
C12 P1 C6 C7 -44.9(3) . . . . ?
Cu1 P1 C6 C7 98.8(2) . . . . ?
C11 C6 C7 C8 -0.9(4) . . . . ?
P1 C6 C7 C8 -173.7(2) . . . . ?
C6 C7 C8 C9 0.6(5) . . . . ?
C7 C8 C9 C10 0.1(5) . . . . ?
C8 C9 C10 C11 -0.5(5) . . . . ?
C7 C6 C11 C10 0.5(5) . . . . ?
P1 C6 C11 C10 173.2(3) . . . . ?
C9 C10 C11 C6 0.2(5) . . . . ?
N1 P1 C12 C17 -124.3(2) . . . . ?
C6 P1 C12 C17 127.0(2) . . . . ?
Cu1 P1 C12 C17 -12.2(3) . . . . ?
N1 P1 C12 C13 55.1(3) . . . . ?
C6 P1 C12 C13 -53.6(3) . . . . ?
Cu1 P1 C12 C13 167.20(19) . . . . ?
C17 C12 C13 C14 1.6(4) . . . . ?
P1 C12 C13 C14 -177.8(2) . . . . ?
C12 C13 C14 C15 -1.7(5) . . . . ?
C13 C14 C15 C16 0.4(5) . . . . ?
C14 C15 C16 C17 0.8(6) . . . . ?
C13 C12 C17 C16 -0.4(5) . . . . ?
P1 C12 C17 C16 179.1(3) . . . . ?
C15 C16 C17 C12 -0.9(5) . . . . ?
O12 P2 C18 C23 -141.5(8) . . . . ?
N3 P2 C18 C23 -3.7(3) . . . . ?
C24 P2 C18 C23 96.5(3) . . . . ?
O12 P2 C18 C19 39.0(8) . . . . ?
N3 P2 C18 C19 176.9(2) . . . . ?
C24 P2 C18 C19 -82.9(3) . . . . ?
C23 C18 C19 C20 0.6(5) . . . . ?
P2 C18 C19 C20 -180.0(3) . . . . ?
C18 C19 C20 C21 0.0(6) . . . . ?
C19 C20 C21 C22 -0.7(6) . . . . ?
C20 C21 C22 C23 0.7(6) . . . . ?
C19 C18 C23 C22 -0.5(5) . . . . ?
P2 C18 C23 C22 -179.9(3) . . . . ?
C21 C22 C23 C18 -0.2(6) . . . . ?
O12 P2 C24 C25 16.1(8) . . . . ?
N3 P2 C24 C25 -116.4(2) . . . . ?
C18 P2 C24 C25 138.5(2) . . . . ?
O12 P2 C24 C29 -164.1(8) . . . . ?
N3 P2 C24 C29 63.4(2) . . . . ?
C18 P2 C24 C29 -41.8(3) . . . . ?
C29 C24 C25 C26 0.9(4) . . . . ?
P2 C24 C25 C26 -179.4(2) . . . . ?
C24 C25 C26 C27 -2.2(4) . . . . ?
C25 C26 C27 C28 1.1(4) . . . . ?
C26 C27 C28 C29 1.3(4) . . . . ?
C27 C28 C29 C24 -2.7(4) . . . . ?
C25 C24 C29 C28 1.5(4) . . . . ?
P2 C24 C29 C28 -178.2(2) . . . . ?
C34 N5 C30 N6 179.5(2) . . . . ?
Cu1 N5 C30 N6 -0.1(3) . . . . ?
C34 N5 C30 C31 0.2(4) . . . . ?
Cu1 N5 C30 C31 -179.31(19) . . . . ?
P4 N6 C30 N5 167.31(18) . . . . ?
P4 N6 C30 C31 -13.5(4) . . . . ?
N5 C30 C31 C32 -1.6(4) . . . . ?
N6 C30 C31 C32 179.2(2) . . . . ?
C30 C31 C32 C33 1.0(4) . . . . ?
C31 C32 C33 C34 1.0(4) . . . . ?
C30 N5 C34 N4 -178.2(2) . . . . ?
Cu1 N5 C34 N4 1.4(3) . . . . ?
C30 N5 C34 C33 1.8(4) . . . . ?
Cu1 N5 C34 C33 -178.59(18) . . . . ?
P3 N4 C34 N5 1.8(3) . . . . ?
P3 N4 C34 C33 -178.21(19) . . . . ?
C32 C33 C34 N5 -2.4(4) . . . . ?
C32 C33 C34 N4 177.6(2) . . . . ?
N4 P3 C35 C36 23.4(3) . . . . ?
C41 P3 C35 C36 134.4(2) . . . . ?
Cu1 P3 C35 C36 -83.9(2) . . . . ?
N4 P3 C35 C40 -161.2(2) . . . . ?
C41 P3 C35 C40 -50.2(2) . . . . ?
Cu1 P3 C35 C40 91.4(2) . . . . ?
C40 C35 C36 C37 -0.2(4) . . . . ?
P3 C35 C36 C37 175.2(2) . . . . ?
C35 C36 C37 C38 0.2(5) . . . . ?
C36 C37 C38 C39 -0.2(5) . . . . ?
C37 C38 C39 C40 0.1(5) . . . . ?
C38 C39 C40 C35 -0.1(5) . . . . ?
C36 C35 C40 C39 0.1(4) . . . . ?
P3 C35 C40 C39 -175.3(2) . . . . ?
N4 P3 C41 C46 -151.9(2) . . . . ?
C35 P3 C41 C46 99.1(2) . . . . ?
Cu1 P3 C41 C46 -41.2(2) . . . . ?
N4 P3 C41 C42 27.4(3) . . . . ?
C35 P3 C41 C42 -81.7(2) . . . . ?
Cu1 P3 C41 C42 138.0(2) . . . . ?
C46 C41 C42 C43 1.6(4) . . . . ?
P3 C41 C42 C43 -177.6(2) . . . . ?
C41 C42 C43 C44 -2.3(4) . . . . ?
C42 C43 C44 C45 0.3(5) . . . . ?
C43 C44 C45 C46 2.3(5) . . . . ?
C44 C45 C46 C41 -3.0(5) . . . . ?
C42 C41 C46 C45 1.0(4) . . . . ?
P3 C41 C46 C45 -179.7(2) . . . . ?
O11 P4 C47 C48 -164.7(6) . . . . ?
N6 P4 C47 C48 -35.1(3) . . . . ?
C53 P4 C47 C48 70.7(3) . . . . ?
O11 P4 C47 C52 19.7(6) . . . . ?
N6 P4 C47 C52 149.2(2) . . . . ?
C53 P4 C47 C52 -104.9(2) . . . . ?
C52 C47 C48 C49 -6.7(6) . . . . ?
P4 C47 C48 C49 177.8(3) . . . . ?
C47 C48 C49 C50 2.4(6) . . . . ?
C48 C49 C50 C51 3.1(6) . . . . ?
C49 C50 C51 C52 -4.2(6) . . . . ?
C50 C51 C52 C47 -0.2(5) . . . . ?
C48 C47 C52 C51 5.6(5) . . . . ?
P4 C47 C52 C51 -178.4(3) . . . . ?
O11 P4 C53 C54 -11.6(6) . . . . ?
N6 P4 C53 C54 -149.9(2) . . . . ?
C47 P4 C53 C54 106.9(2) . . . . ?
O11 P4 C53 C58 164.7(6) . . . . ?
N6 P4 C53 C58 26.4(3) . . . . ?
C47 P4 C53 C58 -76.8(3) . . . . ?
C58 C53 C54 C55 0.5(4) . . . . ?
P4 C53 C54 C55 177.0(2) . . . . ?
C53 C54 C55 C56 0.2(5) . . . . ?
C54 C55 C56 C57 -0.3(5) . . . . ?
C55 C56 C57 C58 -0.2(5) . . . . ?
C56 C57 C58 C53 0.9(5) . . . . ?
C54 C53 C58 C57 -1.0(4) . . . . ?
P4 C53 C58 C57 -177.2(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O1 0.88 2.09 2.959(3) 169.0 2
N4 H4 O3 0.88 2.18 3.041(3) 165.7 3_666
N6 H6 N2 0.88 2.65 3.434(3) 148.3 .

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.39
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.065
