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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_tcprex1
#Compound 2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H43 Br Cu N3 P2'
_chemical_formula_weight         879.25

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   10.315(1)
_cell_length_b                   13.914(1)
_cell_length_c                   15.143(1)
_cell_angle_alpha                100.336(1)
_cell_angle_beta                 91.375(1)
_cell_angle_gamma                95.391(1)
_cell_volume                     2126.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    6221
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      30.034

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             904
_exptl_absorpt_coefficient_mu    1.566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5732
_exptl_absorpt_correction_T_max  0.7991
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17505
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.74
_diffrn_reflns_theta_max         26.73
_reflns_number_total             8870
_reflns_number_gt                7341
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997) & COLLECT'
_computing_data_reduction        'DENZO & COLLECT'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'

_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)+(0.0241P)²+5.2241P] 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         8870
_refine_ls_number_parameters     505
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1146
_refine_ls_wR_factor_gt          0.1037
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_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
Br1 Br 0.38813(4) 0.28091(3) 0.72413(2) 0.03448(10) Uani 1 1 d . . .
Cu1 Cu 0.56176(4) 0.35970(3) 0.67069(3) 0.02795(11) Uani 1 1 d . . .
P1 P 0.79093(8) 0.46219(6) 0.81140(5) 0.02457(18) Uani 1 1 d . . .
P2 P 0.25085(8) 0.17920(6) 0.37031(5) 0.02211(17) Uani 1 1 d . . .
N1 N 0.7276(3) 0.4441(2) 0.71244(17) 0.0257(6) Uani 1 1 d . . .
N2 N 0.3797(3) 0.24949(19) 0.37685(17) 0.0246(6) Uani 1 1 d . . .
N3 N 0.6069(2) 0.39805(19) 0.54973(17) 0.0223(5) Uani 1 1 d . . .
C1 C 0.6960(3) 0.4754(2) 0.5599(2) 0.0219(6) Uani 1 1 d . . .
C2 C 0.7314(3) 0.5208(2) 0.4884(2) 0.0253(7) Uani 1 1 d . . .
H2 H 0.7964 0.5751 0.4969 0.030 Uiso 1 1 calc R . .
C3 C 0.6713(3) 0.4863(2) 0.4051(2) 0.0254(7) Uani 1 1 d . . .
H3 H 0.6928 0.5175 0.3558 0.030 Uiso 1 1 calc R . .
C4 C 0.5791(3) 0.4055(2) 0.3941(2) 0.0250(7) Uani 1 1 d . . .
H4 H 0.5373 0.3798 0.3371 0.030 Uiso 1 1 calc R . .
C5 C 0.5492(3) 0.3630(2) 0.4675(2) 0.0215(6) Uani 1 1 d . . .
C6 C 0.4486(3) 0.2776(2) 0.4639(2) 0.0255(7) Uani 1 1 d . . .
H6A H 0.4913 0.2209 0.4776 0.031 Uiso 1 1 calc R . .
H6B H 0.3848 0.2946 0.5106 0.031 Uiso 1 1 calc R . .
C7 C 0.2672(3) 0.0595(2) 0.3995(2) 0.0238(6) Uani 1 1 d . . .
C8 C 0.1693(3) 0.0074(2) 0.4363(3) 0.0326(8) Uani 1 1 d . . .
H8 H 0.0889 0.0343 0.4487 0.039 Uiso 1 1 calc R . .
C9 C 0.1877(4) -0.0844(3) 0.4552(3) 0.0380(9) Uani 1 1 d . . .
H9 H 0.1200 -0.1202 0.4808 0.046 Uiso 1 1 calc R . .
C10 C 0.3043(4) -0.1239(3) 0.4370(3) 0.0357(8) Uani 1 1 d . . .
H10 H 0.3161 -0.1870 0.4498 0.043 Uiso 1 1 calc R . .
C11 C 0.4027(4) -0.0728(3) 0.4008(3) 0.0371(9) Uani 1 1 d . . .
H11 H 0.4827 -0.1002 0.3885 0.044 Uiso 1 1 calc R . .
C12 C 0.3849(3) 0.0193(2) 0.3819(2) 0.0294(7) Uani 1 1 d . . .
H12 H 0.4533 0.0552 0.3570 0.035 Uiso 1 1 calc R . .
C13 C 0.1904(3) 0.1563(2) 0.2549(2) 0.0290(7) Uani 1 1 d . . .
C14 C 0.0707(4) 0.1043(3) 0.2291(3) 0.0392(9) Uani 1 1 d . . .
H14 H 0.0183 0.0802 0.2727 0.047 Uiso 1 1 calc R . .
C15 C 0.0269(5) 0.0873(3) 0.1399(3) 0.0528(12) Uani 1 1 d . . .
H15 H -0.0567 0.0533 0.1229 0.063 Uiso 1 1 calc R . .
C16 C 0.1028(6) 0.1189(3) 0.0764(3) 0.0619(15) Uani 1 1 d . . .
H16 H 0.0729 0.1060 0.0152 0.074 Uiso 1 1 calc R . .
C17 C 0.2224(6) 0.1695(3) 0.1010(3) 0.0552(13) Uani 1 1 d . . .
H17 H 0.2755 0.1915 0.0568 0.066 Uiso 1 1 calc R . .
C18 C 0.2663(4) 0.1887(3) 0.1908(2) 0.0398(9) Uani 1 1 d . . .
H18 H 0.3490 0.2242 0.2077 0.048 Uiso 1 1 calc R . .
C19 C 0.1239(3) 0.2271(2) 0.4404(2) 0.0233(6) Uani 1 1 d . . .
C20 C 0.0213(3) 0.2719(2) 0.4082(2) 0.0290(7) Uani 1 1 d . . .
H20 H 0.0085 0.2690 0.3454 0.035 Uiso 1 1 calc R . .
C21 C -0.0618(4) 0.3205(3) 0.4670(3) 0.0341(8) Uani 1 1 d . . .
H21 H -0.1323 0.3495 0.4443 0.041 Uiso 1 1 calc R . .
C22 C -0.0427(4) 0.3269(3) 0.5587(3) 0.0342(8) Uani 1 1 d . . .
H22 H -0.0995 0.3609 0.5988 0.041 Uiso 1 1 calc R . .
C23 C 0.0592(3) 0.2839(3) 0.5923(2) 0.0314(7) Uani 1 1 d . . .
H23 H 0.0728 0.2892 0.6554 0.038 Uiso 1 1 calc R . .
C24 C 0.1413(3) 0.2330(2) 0.5338(2) 0.0256(7) Uani 1 1 d . . .
H24 H 0.2096 0.2021 0.5569 0.031 Uiso 1 1 calc R . .
C25 C 0.7525(3) 0.5156(2) 0.6540(2) 0.0260(7) Uani 1 1 d . . .
H25A H 0.8476 0.5323 0.6517 0.031 Uiso 1 1 calc R . .
H25B H 0.7131 0.5764 0.6787 0.031 Uiso 1 1 calc R . .
C26 C 0.7082(3) 0.5408(2) 0.8956(2) 0.0255(7) Uani 1 1 d . . .
C27 C 0.5768(4) 0.5489(3) 0.8809(2) 0.0343(8) Uani 1 1 d . . .
H27 H 0.5332 0.5158 0.8264 0.041 Uiso 1 1 calc R . .
C28 C 0.5088(4) 0.6053(3) 0.9460(3) 0.0400(9) Uani 1 1 d . . .
H28 H 0.4188 0.6108 0.9358 0.048 Uiso 1 1 calc R . .
C29 C 0.5725(4) 0.6534(3) 1.0256(2) 0.0369(8) Uani 1 1 d . . .
H29 H 0.5259 0.6915 1.0702 0.044 Uiso 1 1 calc R . .
C30 C 0.7028(4) 0.6460(3) 1.0403(2) 0.0346(8) Uani 1 1 d . . .
H30 H 0.7460 0.6792 1.0949 0.041 Uiso 1 1 calc R . .
C31 C 0.7714(3) 0.5905(3) 0.9758(2) 0.0301(7) Uani 1 1 d . . .
H31 H 0.8617 0.5861 0.9860 0.036 Uiso 1 1 calc R . .
C32 C 0.7942(3) 0.3445(3) 0.8455(2) 0.0299(7) Uani 1 1 d . . .
C33 C 0.8084(4) 0.3376(3) 0.9361(3) 0.0415(9) Uani 1 1 d . . .
H33 H 0.8141 0.3951 0.9811 0.050 Uiso 1 1 calc R . .
C34 C 0.8141(6) 0.2464(3) 0.9598(3) 0.0598(14) Uani 1 1 d . . .
H34 H 0.8214 0.2411 1.0213 0.072 Uiso 1 1 calc R . .
C35 C 0.8094(6) 0.1629(3) 0.8940(3) 0.0696(17) Uani 1 1 d . . .
H35 H 0.8140 0.1005 0.9105 0.084 Uiso 1 1 calc R . .
C36 C 0.7979(6) 0.1702(3) 0.8045(3) 0.0642(15) Uani 1 1 d . . .
H36 H 0.7955 0.1129 0.7595 0.077 Uiso 1 1 calc R . .
C37 C 0.7898(5) 0.2606(3) 0.7803(3) 0.0467(11) Uani 1 1 d . . .
H37 H 0.7813 0.2652 0.7186 0.056 Uiso 1 1 calc R . .
C38 C 0.9565(3) 0.5174(2) 0.8182(2) 0.0263(7) Uani 1 1 d . . .
C39 C 0.9786(3) 0.6168(3) 0.8143(2) 0.0299(7) Uani 1 1 d . . .
H39 H 0.9075 0.6558 0.8163 0.036 Uiso 1 1 calc R . .
C40 C 1.1036(3) 0.6588(3) 0.8077(2) 0.0326(8) Uani 1 1 d . . .
H40 H 1.1188 0.7266 0.8048 0.039 Uiso 1 1 calc R . .
C41 C 1.2069(3) 0.6018(3) 0.8051(2) 0.0339(8) Uani 1 1 d . . .
H41 H 1.2929 0.6309 0.8004 0.041 Uiso 1 1 calc R . .
C42 C 1.1864(4) 0.5031(3) 0.8093(2) 0.0357(8) Uani 1 1 d . . .
H42 H 1.2580 0.4646 0.8079 0.043 Uiso 1 1 calc R . .
C43 C 1.0612(3) 0.4611(3) 0.8157(2) 0.0297(7) Uani 1 1 d . . .
H43 H 1.0464 0.3932 0.8184 0.036 Uiso 1 1 calc R . .
C44 C 0.7059(7) 0.0808(9) 0.2919(6) 0.108(3) Uani 1 1 d . . .
H44 H 0.7309 0.1016 0.3537 0.129 Uiso 1 1 calc R . .
C45 C 0.6609(9) 0.1470(5) 0.2465(9) 0.120(4) Uani 1 1 d . . .
H45 H 0.6541 0.2128 0.2753 0.144 Uiso 1 1 calc R . .
C46 C 0.6234(9) 0.1138(10) 0.1519(10) 0.140(4) Uani 1 1 d . . .
H46 H 0.5950 0.1586 0.1169 0.169 Uiso 1 1 calc R . .
C47 C 0.6294(11) 0.0152(11) 0.1130(9) 0.159(4) Uani 1 1 d . . .
H47 H 0.6024 -0.0098 0.0521 0.191 Uiso 1 1 calc R . .
C48 C 0.6759(12) -0.0426(8) 0.1669(11) 0.155(5) Uani 1 1 d . . .
H48 H 0.6807 -0.1099 0.1423 0.186 Uiso 1 1 calc R . .
C49 C 0.7165(11) -0.0100(9) 0.2552(10) 0.140(4) Uani 1 1 d . . .
H49 H 0.7520 -0.0532 0.2890 0.168 Uiso 1 1 calc R . .


_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
Br1 Cu1 2.2546(6) . ?
Cu1 N1 2.002(3) . ?
Cu1 N3 2.050(3) . ?
P1 N1 1.588(3) . ?
P1 C38 1.798(3) . ?
P1 C32 1.806(4) . ?
P1 C26 1.810(3) . ?
P2 N2 1.565(3) . ?
P2 C13 1.805(3) . ?
P2 C19 1.806(3) . ?
P2 C7 1.819(3) . ?
N1 C25 1.455(4) . ?
N2 C6 1.453(4) . ?
N3 C1 1.332(4) . ?
N3 C5 1.354(4) . ?
C1 C2 1.387(4) . ?
C1 C25 1.515(4) . ?
C2 C3 1.377(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.495(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.375(5) . ?
C7 C12 1.395(5) . ?
C8 C9 1.388(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.382(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.367(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.372(5) . ?
C13 C14 1.382(5) . ?
C14 C15 1.387(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.362(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.369(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.394(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.399(4) . ?
C19 C24 1.408(4) . ?
C20 C21 1.383(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.385(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.387(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.386(5) . ?
C26 C31 1.397(5) . ?
C27 C28 1.392(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.387(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.373(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.385(5) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C37 1.384(5) . ?
C32 C33 1.397(5) . ?
C33 C34 1.386(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.380(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.381(6) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C43 1.391(5) . ?
C38 C39 1.392(5) . ?
C39 C40 1.378(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.383(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.383(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.380(5) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C49 1.301(12) . ?
C44 C45 1.352(12) . ?
C44 H44 0.9500 . ?
C45 C46 1.455(14) . ?
C45 H45 0.9500 . ?
C46 C47 1.401(15) . ?
C46 H46 0.9500 . ?
C47 C48 1.354(15) . ?
C47 H47 0.9500 . ?
C48 C49 1.373(15) . ?
C48 H48 0.9500 . ?
C49 H49 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
N1 Cu1 N3 82.69(11) . . ?
N1 Cu1 Br1 141.19(8) . . ?
N3 Cu1 Br1 135.38(7) . . ?
N1 P1 C38 112.67(15) . . ?
N1 P1 C32 108.10(15) . . ?
C38 P1 C32 107.01(16) . . ?
N1 P1 C26 115.55(15) . . ?
C38 P1 C26 105.05(15) . . ?
C32 P1 C26 108.07(16) . . ?
N2 P2 C13 107.44(16) . . ?
N2 P2 C19 114.57(14) . . ?
C13 P2 C19 108.26(15) . . ?
N2 P2 C7 115.60(15) . . ?
C13 P2 C7 106.34(15) . . ?
C19 P2 C7 104.17(15) . . ?
C25 N1 P1 121.2(2) . . ?
C25 N1 Cu1 109.35(19) . . ?
P1 N1 Cu1 125.18(16) . . ?
C6 N2 P2 117.8(2) . . ?
C1 N3 C5 119.1(3) . . ?
C1 N3 Cu1 111.6(2) . . ?
C5 N3 Cu1 128.8(2) . . ?
N3 C1 C2 121.7(3) . . ?
N3 C1 C25 117.3(3) . . ?
C2 C1 C25 120.9(3) . . ?
C3 C2 C1 119.2(3) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 119.2(3) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 118.7(3) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
N3 C5 C4 122.0(3) . . ?
N3 C5 C6 114.9(3) . . ?
C4 C5 C6 123.1(3) . . ?
N2 C6 C5 112.8(3) . . ?
N2 C6 H6A 109.0 . . ?
C5 C6 H6A 109.0 . . ?
N2 C6 H6B 109.0 . . ?
C5 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C8 C7 C12 119.4(3) . . ?
C8 C7 P2 123.1(3) . . ?
C12 C7 P2 117.5(3) . . ?
C7 C8 C9 120.0(3) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 120.2(4) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 119.7(3) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C11 C12 C7 120.4(3) . . ?
C11 C12 H12 119.8 . . ?
C7 C12 H12 119.8 . . ?
C18 C13 C14 119.2(3) . . ?
C18 C13 P2 119.5(3) . . ?
C14 C13 P2 121.3(3) . . ?
C13 C14 C15 120.1(4) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C16 C15 C14 120.4(4) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 119.9(4) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 120.1(5) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C13 C18 C17 120.2(4) . . ?
C13 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C20 C19 C24 118.6(3) . . ?
C20 C19 P2 123.1(3) . . ?
C24 C19 P2 117.5(2) . . ?
C21 C20 C19 120.6(3) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 120.2(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C23 120.2(3) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C24 120.0(3) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C19 120.3(3) . . ?
C23 C24 H24 119.8 . . ?
C19 C24 H24 119.8 . . ?
N1 C25 C1 110.9(3) . . ?
N1 C25 H25A 109.5 . . ?
C1 C25 H25A 109.5 . . ?
N1 C25 H25B 109.5 . . ?
C1 C25 H25B 109.5 . . ?
H25A C25 H25B 108.0 . . ?
C27 C26 C31 119.3(3) . . ?
C27 C26 P1 118.5(3) . . ?
C31 C26 P1 122.1(3) . . ?
C26 C27 C28 120.1(3) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C29 C28 C27 119.9(3) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C30 C29 C28 120.2(3) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C31 120.3(3) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C30 C31 C26 120.2(3) . . ?
C30 C31 H31 119.9 . . ?
C26 C31 H31 119.9 . . ?
C37 C32 C33 119.7(3) . . ?
C37 C32 P1 119.1(3) . . ?
C33 C32 P1 121.1(3) . . ?
C34 C33 C32 119.6(4) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C35 C34 C33 120.2(4) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C36 C35 C34 120.1(4) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C37 120.2(4) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C36 C37 C32 120.2(4) . . ?
C36 C37 H37 119.9 . . ?
C32 C37 H37 119.9 . . ?
C43 C38 C39 119.6(3) . . ?
C43 C38 P1 121.4(3) . . ?
C39 C38 P1 118.5(2) . . ?
C40 C39 C38 120.1(3) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C41 119.7(4) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C42 C41 C40 120.9(3) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C43 C42 C41 119.4(3) . . ?
C43 C42 H42 120.3 . . ?
C41 C42 H42 120.3 . . ?
C42 C43 C38 120.3(3) . . ?
C42 C43 H43 119.8 . . ?
C38 C43 H43 119.8 . . ?
C49 C44 C45 123.3(10) . . ?
C49 C44 H44 118.4 . . ?
C45 C44 H44 118.4 . . ?
C44 C45 C46 117.5(8) . . ?
C44 C45 H45 121.3 . . ?
C46 C45 H45 121.3 . . ?
C47 C46 C45 119.5(10) . . ?
C47 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
C48 C47 C46 116.2(12) . . ?
C48 C47 H47 121.9 . . ?
C46 C47 H47 121.9 . . ?
C47 C48 C49 124.0(11) . . ?
C47 C48 H48 118.0 . . ?
C49 C48 H48 118.0 . . ?
C44 C49 C48 119.3(10) . . ?
C44 C49 H49 120.3 . . ?
C48 C49 H49 120.3 . . ?
_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        26.73
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.079
_database_code_depnum_ccdc_archive 'CCDC 996862'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_tc269
#Compound 3

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C86 H74 Cu2 N6 P4, 2(F6 P)'
_chemical_formula_sum            'C86 H74 Cu2 F12 N6 P6'
_chemical_formula_weight         1732.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.216(1)
_cell_length_b                   13.441(1)
_cell_length_c                   27.368(1)
_cell_angle_alpha                97.350(1)
_cell_angle_beta                 95.160(1)
_cell_angle_gamma                116.043(1)
_cell_volume                     3950.1(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    9808
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      30.51

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_F_000             1776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.739
_shelx_estimated_absorpt_T_min   0.777
_shelx_estimated_absorpt_T_max   0.904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6878
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            62056
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.948
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             18067
_reflns_number_gt                14730
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of the two PF6 counter anions was difficult due to a large 
disorder on the fluorine atoms. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0408P)²+2.0942P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18067
_refine_ls_number_parameters     1101
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0362
_refine_ls_wR_factor_ref         0.0948
_refine_ls_wR_factor_gt          0.0879
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.48274(2) 0.83551(2) 0.18067(2) 0.02328(6) Uani 1 1 d . . . . .
Cu2 Cu 0.58330(2) 0.83736(2) 0.28053(2) 0.02442(6) Uani 1 1 d . . . . .
P1 P 0.34249(4) 0.97009(4) 0.17833(2) 0.02382(10) Uani 1 1 d . . . . .
P2 P 0.71037(5) 0.67596(4) 0.32154(2) 0.02398(10) Uani 1 1 d . . . . .
P3 P 0.54782(4) 0.70457(4) 0.09567(2) 0.02351(10) Uani 1 1 d . . . . .
P4 P 0.59262(5) 0.99966(4) 0.38909(2) 0.02297(10) Uani 1 1 d . . . . .
N1 N 0.39187(14) 0.90257(13) 0.20987(6) 0.0241(3) Uani 1 1 d . . . . .
N2 N 0.60713(15) 0.69209(13) 0.28938(6) 0.0259(3) Uani 1 1 d . . . . .
N3 N 0.40504(14) 0.72229(13) 0.26034(6) 0.0240(3) Uani 1 1 d . . . . .
N4 N 0.58185(14) 0.78279(13) 0.14936(6) 0.0232(3) Uani 1 1 d . . . . .
N5 N 0.62553(15) 0.98352(12) 0.33451(6) 0.0254(3) Uani 1 1 d . . . . .
N6 N 0.71719(14) 0.94717(12) 0.24923(6) 0.0228(3) Uani 1 1 d . . . . .
C1 C 0.38316(19) 0.61484(16) 0.25890(7) 0.0283(4) Uani 1 1 d . . . . .
C2 C 0.2648(2) 0.52775(19) 0.25150(10) 0.0447(6) Uani 1 1 d . . . . .
H2 H 0.2518 0.4523 0.2500 0.054 Uiso 1 1 calc R U . . .
C3 C 0.1659(2) 0.5508(2) 0.24627(12) 0.0563(7) Uani 1 1 d . . . . .
H3 H 0.0838 0.4919 0.2417 0.068 Uiso 1 1 calc R U . . .
C4 C 0.1880(2) 0.6614(2) 0.24784(10) 0.0452(6) Uani 1 1 d . . . . .
H4 H 0.1211 0.6794 0.2444 0.054 Uiso 1 1 calc R U . . .
C5 C 0.30745(18) 0.74489(17) 0.25440(7) 0.0287(4) Uani 1 1 d . . . . .
C6 C 0.33814(19) 0.86611(17) 0.25468(7) 0.0289(4) Uani 1 1 d . . . . .
H6A H 0.2623 0.8755 0.2553 0.035 Uiso 1 1 calc R U . . .
H6B H 0.3978 0.9139 0.2851 0.035 Uiso 1 1 calc R U . . .
C7 C 0.4929(2) 0.59177(16) 0.26491(8) 0.0328(5) Uani 1 1 d . . . . .
H7A H 0.4759 0.5318 0.2849 0.039 Uiso 1 1 calc R U . . .
H7B H 0.5049 0.5637 0.2316 0.039 Uiso 1 1 calc R U . . .
C8 C 0.19235(18) 0.8832(2) 0.14073(8) 0.0353(5) Uani 1 1 d . . . . .
C9 C 0.1235(2) 0.9294(3) 0.11782(9) 0.0508(7) Uani 1 1 d . . . . .
H9 H 0.1519 1.0086 0.1233 0.061 Uiso 1 1 calc R U . . .
C10 C 0.0117(3) 0.8564(4) 0.08661(11) 0.0744(11) Uani 1 1 d . . . . .
H10 H -0.0355 0.8864 0.0701 0.089 Uiso 1 1 calc R U . . .
C11 C -0.0305(3) 0.7418(4) 0.07960(12) 0.0808(12) Uani 1 1 d . . . . .
H11 H -0.1062 0.6935 0.0580 0.097 Uiso 1 1 calc R U . . .
C12 C 0.0344(2) 0.6967(3) 0.10304(11) 0.0675(9) Uani 1 1 d . . . . .
H12 H 0.0029 0.6172 0.0986 0.081 Uiso 1 1 calc R U . . .
C13 C 0.1470(2) 0.7669(2) 0.13352(9) 0.0439(6) Uani 1 1 d . . . . .
H13 H 0.1931 0.7353 0.1495 0.053 Uiso 1 1 calc R U . . .
C14 C 0.33040(18) 1.08467(17) 0.21534(7) 0.0277(4) Uani 1 1 d . . . . .
C15 C 0.4320(2) 1.18975(18) 0.22752(9) 0.0386(5) Uani 1 1 d . . . . .
H15 H 0.5065 1.2013 0.2156 0.046 Uiso 1 1 calc R U . . .
C16 C 0.4256(3) 1.2783(2) 0.25702(10) 0.0489(6) Uani 1 1 d . . . . .
H16 H 0.4955 1.3504 0.2652 0.059 Uiso 1 1 calc R U . . .
C17 C 0.3171(3) 1.2613(2) 0.27453(9) 0.0479(6) Uani 1 1 d . . . . .
H17 H 0.3124 1.3221 0.2946 0.057 Uiso 1 1 calc R U . . .
C18 C 0.2163(2) 1.1572(2) 0.26311(9) 0.0430(6) Uani 1 1 d . . . . .
H18 H 0.1423 1.1459 0.2755 0.052 Uiso 1 1 calc R U . . .
C19 C 0.2218(2) 1.0681(2) 0.23346(8) 0.0369(5) Uani 1 1 d . . . . .
H19 H 0.1517 0.9961 0.2255 0.044 Uiso 1 1 calc R U . . .
C20 C 0.45266(17) 1.03301(16) 0.13827(7) 0.0259(4) Uani 1 1 d . . . . .
C21 C 0.57820(18) 1.07477(16) 0.15648(8) 0.0288(4) Uani 1 1 d . . . . .
H21 H 0.6036 1.0659 0.1888 0.035 Uiso 1 1 calc R U . . .
C22 C 0.6654(2) 1.12898(18) 0.12759(8) 0.0351(5) Uani 1 1 d . . . . .
H22 H 0.7508 1.1580 0.1402 0.042 Uiso 1 1 calc R U . . .
C23 C 0.6287(2) 1.14109(19) 0.08043(9) 0.0388(5) Uani 1 1 d . . . . .
H23 H 0.6889 1.1775 0.0605 0.047 Uiso 1 1 calc R U . . .
C24 C 0.5045(2) 1.10029(18) 0.06218(8) 0.0369(5) Uani 1 1 d . . . . .
H24 H 0.4795 1.1089 0.0298 0.044 Uiso 1 1 calc R U . . .
C25 C 0.41680(19) 1.04711(17) 0.09109(7) 0.0307(4) Uani 1 1 d . . . . .
H25 H 0.3317 1.0201 0.0786 0.037 Uiso 1 1 calc R U . . .
C26 C 0.73824(19) 0.56086(16) 0.29412(8) 0.0310(4) Uani 1 1 d . . . . .
C27 C 0.7591(2) 0.4902(2) 0.32221(10) 0.0463(6) Uani 1 1 d . . . . .
H27 H 0.7520 0.4971 0.3566 0.056 Uiso 1 1 calc R U . . .
C28 C 0.7904(3) 0.4095(2) 0.30019(12) 0.0619(8) Uani 1 1 d . . . . .
H28 H 0.8059 0.3620 0.3197 0.074 Uiso 1 1 calc R U . . .
C29 C 0.7992(3) 0.3978(2) 0.25054(11) 0.0576(7) Uani 1 1 d . . . . .
H29 H 0.8209 0.3425 0.2357 0.069 Uiso 1 1 calc R U . . .
C30 C 0.7767(3) 0.4655(2) 0.22223(10) 0.0541(7) Uani 1 1 d . . . . .
H30 H 0.7821 0.4566 0.1877 0.065 Uiso 1 1 calc R U . . .
C31 C 0.7461(2) 0.5471(2) 0.24362(9) 0.0447(6) Uani 1 1 d . . . . .
H31 H 0.7305 0.5938 0.2237 0.054 Uiso 1 1 calc R U . . .
C32 C 0.85619(18) 0.80036(16) 0.33010(7) 0.0266(4) Uani 1 1 d . . . . .
C33 C 0.9636(2) 0.7956(2) 0.32028(9) 0.0423(5) Uani 1 1 d . . . . .
H33 H 0.9602 0.7254 0.3068 0.051 Uiso 1 1 calc R U . . .
C34 C 1.0755(2) 0.8923(2) 0.33000(10) 0.0513(6) Uani 1 1 d . . . . .
H34 H 1.1486 0.8880 0.3236 0.062 Uiso 1 1 calc R U . . .
C35 C 1.0812(2) 0.9949(2) 0.34886(9) 0.0434(5) Uani 1 1 d . . . . .
H35 H 1.1577 1.0615 0.3548 0.052 Uiso 1 1 calc R U . . .
C36 C 0.9755(2) 1.00044(18) 0.35898(9) 0.0399(5) Uani 1 1 d . . . . .
H36 H 0.9792 1.0710 0.3722 0.048 Uiso 1 1 calc R U . . .
C37 C 0.86409(19) 0.90397(17) 0.35001(8) 0.0340(5) Uani 1 1 d . . . . .
H37 H 0.7919 0.9085 0.3576 0.041 Uiso 1 1 calc R U . . .
C38 C 0.68321(18) 0.65393(15) 0.38392(7) 0.0265(4) Uani 1 1 d . . . . .
C39 C 0.7794(2) 0.68113(18) 0.42273(8) 0.0361(5) Uani 1 1 d . . . . .
H39 H 0.8622 0.7112 0.4166 0.043 Uiso 1 1 calc R U . . .
C40 C 0.7546(2) 0.66444(19) 0.47015(8) 0.0418(5) Uani 1 1 d . . . . .
H40 H 0.8204 0.6821 0.4964 0.050 Uiso 1 1 calc R U . . .
C41 C 0.6353(2) 0.62234(17) 0.47945(8) 0.0388(5) Uani 1 1 d . . . . .
H41 H 0.6191 0.6124 0.5123 0.047 Uiso 1 1 calc R U . . .
C42 C 0.5389(2) 0.59441(17) 0.44149(8) 0.0351(5) Uani 1 1 d . . . . .
H42 H 0.4565 0.5651 0.4480 0.042 Uiso 1 1 calc R U . . .
C43 C 0.56266(19) 0.60921(16) 0.39384(8) 0.0295(4) Uani 1 1 d . . . . .
H43 H 0.4961 0.5887 0.3676 0.035 Uiso 1 1 calc R U . . .
C44 C 0.76981(18) 1.05417(15) 0.27422(7) 0.0265(4) Uani 1 1 d . . . . .
C45 C 0.86785(18) 1.14015(16) 0.25934(8) 0.0301(4) Uani 1 1 d . . . . .
H45 H 0.9012 1.2155 0.2770 0.036 Uiso 1 1 calc R U . . .
C46 C 0.91598(18) 1.11500(18) 0.21891(8) 0.0347(5) Uani 1 1 d . . . . .
H46 H 0.9839 1.1724 0.2085 0.042 Uiso 1 1 calc R U . . .
C47 C 0.86403(17) 1.00448(18) 0.19351(8) 0.0315(4) Uani 1 1 d . . . . .
H47 H 0.8971 0.9849 0.1658 0.038 Uiso 1 1 calc R U . . .
C48 C 0.76376(16) 0.92318(16) 0.20884(7) 0.0241(4) Uani 1 1 d . . . . .
C49 C 0.69863(17) 0.80313(16) 0.18074(7) 0.0249(4) Uani 1 1 d . . . . .
H49A H 0.7530 0.7887 0.1592 0.030 Uiso 1 1 calc R U . . .
H49B H 0.6797 0.7508 0.2047 0.030 Uiso 1 1 calc R U . . .
C50 C 0.7231(3) 1.08133(17) 0.32043(9) 0.0471(6) Uani 1 1 d . . . . .
H50A H 0.7932 1.1181 0.3485 0.057 Uiso 1 1 calc R U . . .
H50B H 0.6914 1.1361 0.3151 0.057 Uiso 1 1 calc R U . . .
C51 C 0.65165(17) 0.77266(16) 0.05381(7) 0.0262(4) Uani 1 1 d . . . . .
C52 C 0.71999(18) 0.88962(16) 0.06561(7) 0.0281(4) Uani 1 1 d . . . . .
H52 H 0.7160 0.9295 0.0961 0.034 Uiso 1 1 calc R U . . .
C53 C 0.7936(2) 0.94794(19) 0.03319(8) 0.0363(5) Uani 1 1 d . . . . .
H53 H 0.8393 1.0278 0.0412 0.044 Uiso 1 1 calc R U . . .
C54 C 0.8007(2) 0.8900(2) -0.01079(8) 0.0420(5) Uani 1 1 d . . . . .
H54 H 0.8536 0.9299 -0.0325 0.050 Uiso 1 1 calc R U . . .
C55 C 0.7312(2) 0.7743(2) -0.02357(8) 0.0427(5) Uani 1 1 d . . . . .
H55 H 0.7355 0.7350 -0.0542 0.051 Uiso 1 1 calc R U . . .
C56 C 0.6555(2) 0.71575(19) 0.00816(7) 0.0355(5) Uani 1 1 d . . . . .
H56 H 0.6060 0.6365 -0.0011 0.043 Uiso 1 1 calc R U . . .
C57 C 0.54492(18) 0.57087(16) 0.10044(7) 0.0287(4) Uani 1 1 d . . . . .
C58 C 0.4594(2) 0.50483(17) 0.12791(8) 0.0349(5) Uani 1 1 d . . . . .
H58 H 0.4027 0.5284 0.1403 0.042 Uiso 1 1 calc R U . . .
C59 C 0.4567(2) 0.40490(19) 0.13718(8) 0.0425(5) Uani 1 1 d . . . . .
H59 H 0.3980 0.3599 0.1558 0.051 Uiso 1 1 calc R U . . .
C60 C 0.5390(3) 0.37094(19) 0.11947(9) 0.0482(6) Uani 1 1 d . . . . .
H60 H 0.5373 0.3026 0.1260 0.058 Uiso 1 1 calc R U . . .
C61 C 0.6236(3) 0.4353(2) 0.09240(10) 0.0474(6) Uani 1 1 d . . . . .
H61 H 0.6795 0.4108 0.0800 0.057 Uiso 1 1 calc R U . . .
C62 C 0.6281(2) 0.53575(18) 0.08307(9) 0.0385(5) Uani 1 1 d . . . . .
H62 H 0.6880 0.5806 0.0648 0.046 Uiso 1 1 calc R U . . .
C63 C 0.39954(17) 0.67989(17) 0.06509(7) 0.0276(4) Uani 1 1 d . . . . .
C64 C 0.38525(19) 0.77401(18) 0.05632(7) 0.0318(4) Uani 1 1 d . . . . .
H64 H 0.4504 0.8477 0.0687 0.038 Uiso 1 1 calc R U . . .
C65 C 0.2761(2) 0.7600(2) 0.02952(8) 0.0401(5) Uani 1 1 d . . . . .
H65 H 0.2660 0.8240 0.0239 0.048 Uiso 1 1 calc R U . . .
C66 C 0.1821(2) 0.6528(2) 0.01093(8) 0.0453(6) Uani 1 1 d . . . . .
H66 H 0.1078 0.6433 -0.0078 0.054 Uiso 1 1 calc R U . . .
C67 C 0.1955(2) 0.5602(2) 0.01941(9) 0.0468(6) Uani 1 1 d . . . . .
H67 H 0.1300 0.4868 0.0067 0.056 Uiso 1 1 calc R U . . .
C68 C 0.3042(2) 0.57252(19) 0.04644(8) 0.0375(5) Uani 1 1 d . . . . .
H68 H 0.3131 0.5080 0.0521 0.045 Uiso 1 1 calc R U . . .
C69 C 0.44484(18) 0.88684(16) 0.39168(7) 0.0258(4) Uani 1 1 d . . . . .
C70 C 0.4237(2) 0.77640(16) 0.37587(7) 0.0307(4) Uani 1 1 d . . . . .
H70 H 0.4865 0.7622 0.3633 0.037 Uiso 1 1 calc R U . . .
C71 C 0.3117(2) 0.68724(18) 0.37834(8) 0.0399(5) Uani 1 1 d . . . . .
H71 H 0.2975 0.6120 0.3673 0.048 Uiso 1 1 calc R U . . .
C72 C 0.2204(2) 0.7074(2) 0.39688(9) 0.0467(6) Uani 1 1 d . . . . .
H72 H 0.1433 0.6461 0.3983 0.056 Uiso 1 1 calc R U . . .
C73 C 0.2412(2) 0.8159(2) 0.41319(10) 0.0474(6) Uani 1 1 d . . . . .
H73 H 0.1785 0.8294 0.4262 0.057 Uiso 1 1 calc R U . . .
C74 C 0.3529(2) 0.90603(19) 0.41082(8) 0.0379(5) Uani 1 1 d . . . . .
H74 H 0.3665 0.9810 0.4223 0.046 Uiso 1 1 calc R U . . .
C75 C 0.58388(19) 1.12970(16) 0.40707(7) 0.0286(4) Uani 1 1 d . . . . .
C76 C 0.5269(3) 1.1658(2) 0.37229(9) 0.0478(6) Uani 1 1 d . . . . .
H76 H 0.4945 1.1229 0.3394 0.057 Uiso 1 1 calc R U . . .
C77 C 0.5172(3) 1.2637(3) 0.38531(11) 0.0651(8) Uani 1 1 d . . . . .
H77 H 0.4768 1.2873 0.3615 0.078 Uiso 1 1 calc R U . . .
C78 C 0.5657(3) 1.3275(2) 0.43262(12) 0.0646(8) Uani 1 1 d . . . . .
H78 H 0.5598 1.3955 0.4412 0.078 Uiso 1 1 calc R U . . .
C79 C 0.6224(3) 1.2929(2) 0.46736(11) 0.0574(7) Uani 1 1 d . . . . .
H79 H 0.6561 1.3372 0.5000 0.069 Uiso 1 1 calc R U . . .
C80 C 0.6304(2) 1.19359(18) 0.45494(8) 0.0410(5) Uani 1 1 d . . . . .
H80 H 0.6680 1.1689 0.4793 0.049 Uiso 1 1 calc R U . . .
C81 C 0.69874(18) 0.99960(16) 0.43972(7) 0.0274(4) Uani 1 1 d . . . . .
C82 C 0.6642(2) 0.91835(17) 0.46985(8) 0.0341(5) Uani 1 1 d . . . . .
H82 H 0.5818 0.8598 0.4642 0.041 Uiso 1 1 calc R U . . .
C83 C 0.7494(2) 0.9225(2) 0.50798(8) 0.0430(6) Uani 1 1 d . . . . .
H83 H 0.7250 0.8673 0.5286 0.052 Uiso 1 1 calc R U . . .
C84 C 0.8692(2) 1.0063(2) 0.51613(9) 0.0481(6) Uani 1 1 d . . . . .
H84 H 0.9275 1.0086 0.5422 0.058 Uiso 1 1 calc R U . . .
C85 C 0.9042(2) 1.0862(2) 0.48664(10) 0.0504(6) Uani 1 1 d . . . . .
H85 H 0.9872 1.1437 0.4923 0.061 Uiso 1 1 calc R U . . .
C86 C 0.8205(2) 1.0843(2) 0.44875(8) 0.0393(5) Uani 1 1 d . . . . .
H86 H 0.8458 1.1408 0.4288 0.047 Uiso 1 1 calc R U . . .
P5 P 0.14628(6) 0.35645(5) 0.38534(2) 0.03848(14) Uani 1 1 d . . . . .
F1A F 0.0389(5) 0.2896(3) 0.4137(3) 0.0707(14) Uani 0.717(14) 1 d . . P A 1
F2A F 0.2210(5) 0.2935(5) 0.40820(15) 0.0624(12) Uani 0.717(14) 1 d . . P A 1
F3A F 0.2639(5) 0.4240(4) 0.3602(2) 0.0579(13) Uani 0.717(14) 1 d . . P A 1
F4A F 0.0861(3) 0.4278(4) 0.36183(19) 0.0614(12) Uani 0.717(14) 1 d . . P A 1
F5A F 0.2103(6) 0.4543(6) 0.4349(3) 0.0453(11) Uani 0.717(14) 1 d . . P A 1
F6A F 0.0953(3) 0.2592(2) 0.33673(13) 0.0468(11) Uani 0.717(14) 1 d . . P A 1
F1B F -0.0039(12) 0.2900(9) 0.3907(6) 0.068(3) Uani 0.283(14) 1 d . . P A 2
F2B F 0.168(2) 0.2708(12) 0.4051(6) 0.118(6) Uani 0.283(14) 1 d . . P A 2
F3B F 0.2746(12) 0.4195(14) 0.3699(8) 0.095(6) Uani 0.283(14) 1 d . . P A 2
F4B F 0.073(2) 0.397(2) 0.3582(9) 0.194(11) Uani 0.283(14) 1 d . . P A 2
F5B F 0.1706(19) 0.4471(17) 0.4299(8) 0.069(5) Uani 0.283(14) 1 d . . P A 2
F6B F 0.0870(18) 0.284(2) 0.3344(8) 0.200(11) Uani 0.283(14) 1 d . . P A 2
P6 P 0.04218(7) 0.31889(8) 0.11026(3) 0.0724(3) Uani 1 1 d . . . . .
F7 F -0.0003(2) 0.32161(19) 0.16303(8) 0.1046(7) Uani 1 1 d . . . . .
F8 F 0.0826(2) 0.3202(2) 0.05663(8) 0.0989(7) Uani 1 1 d . . . . .
F9A F -0.0943(3) 0.2334(3) 0.07828(19) 0.0812(14) Uani 0.608(7) 1 d . . P B 1
F10A F 0.0216(6) 0.4188(3) 0.10011(14) 0.0842(16) Uani 0.608(7) 1 d . . P B 1
F11A F 0.1789(3) 0.3811(6) 0.1290(2) 0.117(2) Uani 0.608(7) 1 d . . P B 1
F12A F 0.0558(5) 0.1990(4) 0.10909(15) 0.0996(17) Uani 0.608(7) 1 d . . P B 1
F9B F -0.0542(7) 0.2019(5) 0.1051(3) 0.092(3) Uani 0.392(7) 1 d . . P B 2
F10B F -0.0622(8) 0.3635(10) 0.1007(3) 0.119(3) Uani 0.392(7) 1 d . . P B 2
F11B F 0.1409(7) 0.4633(6) 0.1337(2) 0.108(3) Uani 0.392(7) 1 d . . P B 2
F12B F 0.1411(7) 0.2977(11) 0.1373(4) 0.132(4) Uani 0.392(7) 1 d . . P B 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 N4 1.8672(15) . ?
Cu1 N1 1.8807(15) . ?
Cu1 Cu2 2.8863(3) . ?
Cu2 N6 2.0108(16) . ?
Cu2 N3 2.0117(16) . ?
Cu2 N5 2.1305(15) . ?
Cu2 N2 2.1363(15) . ?
P1 N1 1.5874(16) . ?
P1 C20 1.798(2) . ?
P1 C14 1.8020(19) . ?
P1 C8 1.805(2) . ?
P2 N2 1.5816(16) . ?
P2 C32 1.798(2) . ?
P2 C38 1.805(2) . ?
P2 C26 1.8121(19) . ?
P3 N4 1.5965(15) . ?
P3 C63 1.794(2) . ?
P3 C57 1.803(2) . ?
P3 C51 1.808(2) . ?
P4 N5 1.5944(16) . ?
P4 C69 1.792(2) . ?
P4 C75 1.8060(18) . ?
P4 C81 1.811(2) . ?
N1 C6 1.480(2) . ?
N2 C7 1.471(2) . ?
N3 C1 1.343(2) . ?
N3 C5 1.355(2) . ?
N4 C49 1.491(2) . ?
N5 C50 1.461(3) . ?
N6 C44 1.344(2) . ?
N6 C48 1.354(2) . ?
C1 C2 1.379(3) . ?
C1 C7 1.503(3) . ?
C2 C3 1.373(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.383(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.372(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.502(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C13 1.390(3) . ?
C8 C9 1.396(3) . ?
C9 C10 1.399(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.372(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.356(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.389(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.383(3) . ?
C14 C19 1.394(3) . ?
C15 C16 1.386(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.384(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.370(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C25 1.389(3) . ?
C20 C21 1.397(3) . ?
C21 C22 1.382(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.381(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.384(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.387(3) . ?
C26 C31 1.389(3) . ?
C27 C28 1.388(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.367(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.366(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.386(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C37 1.387(3) . ?
C32 C33 1.389(3) . ?
C33 C34 1.383(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.378(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.376(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.379(3) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C43 1.393(3) . ?
C38 C39 1.394(3) . ?
C39 C40 1.383(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.375(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.378(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.381(3) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C45 1.389(3) . ?
C44 C50 1.501(3) . ?
C45 C46 1.371(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.386(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.380(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.508(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.393(3) . ?
C51 C56 1.395(3) . ?
C52 C53 1.383(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.378(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.382(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.382(3) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C62 1.390(3) . ?
C57 C58 1.394(3) . ?
C58 C59 1.385(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.374(4) . ?
C59 H59 0.9500 . ?
C60 C61 1.372(4) . ?
C60 H60 0.9500 . ?
C61 C62 1.384(3) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C68 1.389(3) . ?
C63 C64 1.397(3) . ?
C64 C65 1.385(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.381(3) . ?
C65 H65 0.9500 . ?
C66 C67 1.370(4) . ?
C66 H66 0.9500 . ?
C67 C68 1.392(3) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 C74 1.389(3) . ?
C69 C70 1.392(3) . ?
C70 C71 1.383(3) . ?
C70 H70 0.9500 . ?
C71 C72 1.380(3) . ?
C71 H71 0.9500 . ?
C72 C73 1.371(3) . ?
C72 H72 0.9500 . ?
C73 C74 1.385(3) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C75 C76 1.386(3) . ?
C75 C80 1.388(3) . ?
C76 C77 1.378(3) . ?
C76 H76 0.9500 . ?
C77 C78 1.376(4) . ?
C77 H77 0.9500 . ?
C78 C79 1.370(4) . ?
C78 H78 0.9500 . ?
C79 C80 1.383(3) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
C81 C82 1.393(3) . ?
C81 C86 1.394(3) . ?
C82 C83 1.383(3) . ?
C82 H82 0.9500 . ?
C83 C84 1.374(4) . ?
C83 H83 0.9500 . ?
C84 C85 1.367(4) . ?
C84 H84 0.9500 . ?
C85 C86 1.379(3) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
P5 F4B 1.43(2) . ?
P5 F2B 1.444(14) . ?
P5 F6B 1.508(17) . ?
P5 F5B 1.52(2) . ?
P5 F3B 1.548(15) . ?
P5 F1A 1.567(4) . ?
P5 F3A 1.597(5) . ?
P5 F6A 1.599(3) . ?
P5 F4A 1.603(5) . ?
P5 F5A 1.622(7) . ?
P5 F2A 1.629(5) . ?
P5 F1B 1.682(11) . ?
F1B F4B 1.75(3) . ?
F4B F6B 1.66(4) . ?
P6 F9B 1.472(6) . ?
P6 F11A 1.504(3) . ?
P6 F12B 1.511(6) . ?
P6 F10A 1.525(4) . ?
P6 F7 1.580(2) . ?
P6 F8 1.590(2) . ?
P6 F9A 1.632(4) . ?
P6 F10B 1.645(7) . ?
P6 F12A 1.688(4) . ?
P6 F11B 1.766(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Cu1 N1 174.09(7) . . ?
N4 Cu1 Cu2 94.84(5) . . ?
N1 Cu1 Cu2 87.51(5) . . ?
N6 Cu2 N3 137.90(6) . . ?
N6 Cu2 N5 83.41(6) . . ?
N3 Cu2 N5 117.87(6) . . ?
N6 Cu2 N2 112.92(6) . . ?
N3 Cu2 N2 82.58(6) . . ?
N5 Cu2 N2 129.23(6) . . ?
N6 Cu2 Cu1 70.58(4) . . ?
N3 Cu2 Cu1 67.45(4) . . ?
N5 Cu2 Cu1 115.77(4) . . ?
N2 Cu2 Cu1 114.99(4) . . ?
N1 P1 C20 107.44(8) . . ?
N1 P1 C14 114.26(9) . . ?
C20 P1 C14 106.00(9) . . ?
N1 P1 C8 113.64(10) . . ?
C20 P1 C8 109.17(9) . . ?
C14 P1 C8 106.01(10) . . ?
N2 P2 C32 110.25(9) . . ?
N2 P2 C38 114.73(9) . . ?
C32 P2 C38 104.90(9) . . ?
N2 P2 C26 114.85(9) . . ?
C32 P2 C26 105.60(9) . . ?
C38 P2 C26 105.65(9) . . ?
N4 P3 C63 110.20(8) . . ?
N4 P3 C57 111.34(9) . . ?
C63 P3 C57 108.96(9) . . ?
N4 P3 C51 112.17(9) . . ?
C63 P3 C51 103.76(9) . . ?
C57 P3 C51 110.12(9) . . ?
N5 P4 C69 109.20(9) . . ?
N5 P4 C75 113.76(9) . . ?
C69 P4 C75 107.05(9) . . ?
N5 P4 C81 115.93(9) . . ?
C69 P4 C81 105.98(9) . . ?
C75 P4 C81 104.28(9) . . ?
C6 N1 P1 119.48(12) . . ?
C6 N1 Cu1 119.39(12) . . ?
P1 N1 Cu1 118.90(9) . . ?
C7 N2 P2 118.90(13) . . ?
C7 N2 Cu2 107.84(11) . . ?
P2 N2 Cu2 132.64(9) . . ?
C1 N3 C5 118.58(17) . . ?
C1 N3 Cu2 115.07(13) . . ?
C5 N3 Cu2 125.82(13) . . ?
C49 N4 P3 116.07(11) . . ?
C49 N4 Cu1 115.99(11) . . ?
P3 N4 Cu1 127.38(9) . . ?
C50 N5 P4 117.23(13) . . ?
C50 N5 Cu2 108.95(12) . . ?
P4 N5 Cu2 132.42(9) . . ?
C44 N6 C48 118.27(16) . . ?
C44 N6 Cu2 114.40(12) . . ?
C48 N6 Cu2 127.16(13) . . ?
N3 C1 C2 121.85(19) . . ?
N3 C1 C7 117.57(17) . . ?
C2 C1 C7 120.57(18) . . ?
C3 C2 C1 119.6(2) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 118.7(2) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 119.5(2) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
N3 C5 C4 121.69(19) . . ?
N3 C5 C6 115.92(17) . . ?
C4 C5 C6 122.38(19) . . ?
N1 C6 C5 110.57(15) . . ?
N1 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
N2 C7 C1 112.80(15) . . ?
N2 C7 H7A 109.0 . . ?
C1 C7 H7A 109.0 . . ?
N2 C7 H7B 109.0 . . ?
C1 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C13 C8 C9 119.7(2) . . ?
C13 C8 P1 118.14(17) . . ?
C9 C8 P1 122.1(2) . . ?
C8 C9 C10 118.5(3) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 H9 120.7 . . ?
C11 C10 C9 120.6(3) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C10 120.9(3) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C13 119.9(3) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C8 120.2(3) . . ?
C12 C13 H13 119.9 . . ?
C8 C13 H13 119.9 . . ?
C15 C14 C19 119.43(19) . . ?
C15 C14 P1 119.44(15) . . ?
C19 C14 P1 121.09(16) . . ?
C14 C15 C16 120.4(2) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 119.8(2) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C18 C17 C16 120.3(2) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 120.3(2) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C14 119.8(2) . . ?
C18 C19 H19 120.1 . . ?
C14 C19 H19 120.1 . . ?
C25 C20 C21 119.34(18) . . ?
C25 C20 P1 121.82(15) . . ?
C21 C20 P1 118.73(15) . . ?
C22 C21 C20 120.10(19) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C23 C22 C21 120.1(2) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 120.1(2) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C23 120.1(2) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C20 120.2(2) . . ?
C24 C25 H25 119.9 . . ?
C20 C25 H25 119.9 . . ?
C27 C26 C31 118.77(19) . . ?
C27 C26 P2 122.48(17) . . ?
C31 C26 P2 118.65(16) . . ?
C26 C27 C28 120.2(2) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C29 C28 C27 120.4(3) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C30 C29 C28 120.1(2) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 120.4(2) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C30 C31 C26 120.2(2) . . ?
C30 C31 H31 119.9 . . ?
C26 C31 H31 119.9 . . ?
C37 C32 C33 118.43(19) . . ?
C37 C32 P2 119.30(15) . . ?
C33 C32 P2 122.15(16) . . ?
C34 C33 C32 120.5(2) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C35 C34 C33 120.2(2) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C36 C35 C34 119.7(2) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C35 C36 C37 120.2(2) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C36 C37 C32 120.9(2) . . ?
C36 C37 H37 119.6 . . ?
C32 C37 H37 119.6 . . ?
C43 C38 C39 118.79(19) . . ?
C43 C38 P2 119.22(15) . . ?
C39 C38 P2 121.99(16) . . ?
C40 C39 C38 120.1(2) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C41 C40 C39 120.3(2) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C40 C41 C42 120.4(2) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C41 C42 C43 119.7(2) . . ?
C41 C42 H42 120.2 . . ?
C43 C42 H42 120.2 . . ?
C42 C43 C38 120.7(2) . . ?
C42 C43 H43 119.6 . . ?
C38 C43 H43 119.6 . . ?
N6 C44 C45 122.21(18) . . ?
N6 C44 C50 118.99(17) . . ?
C45 C44 C50 118.79(17) . . ?
C46 C45 C44 119.24(18) . . ?
C46 C45 H45 120.4 . . ?
C44 C45 H45 120.4 . . ?
C45 C46 C47 118.98(19) . . ?
C45 C46 H46 120.5 . . ?
C47 C46 H46 120.5 . . ?
C48 C47 C46 119.27(19) . . ?
C48 C47 H47 120.4 . . ?
C46 C47 H47 120.4 . . ?
N6 C48 C47 121.97(17) . . ?
N6 C48 C49 116.43(16) . . ?
C47 C48 C49 121.58(17) . . ?
N4 C49 C48 109.92(14) . . ?
N4 C49 H49A 109.7 . . ?
C48 C49 H49A 109.7 . . ?
N4 C49 H49B 109.7 . . ?
C48 C49 H49B 109.7 . . ?
H49A C49 H49B 108.2 . . ?
N5 C50 C44 114.22(16) . . ?
N5 C50 H50A 108.7 . . ?
C44 C50 H50A 108.7 . . ?
N5 C50 H50B 108.7 . . ?
C44 C50 H50B 108.7 . . ?
H50A C50 H50B 107.6 . . ?
C52 C51 C56 119.04(19) . . ?
C52 C51 P3 117.37(14) . . ?
C56 C51 P3 123.16(16) . . ?
C53 C52 C51 120.38(19) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C54 C53 C52 119.9(2) . . ?
C54 C53 H53 120.1 . . ?
C52 C53 H53 120.1 . . ?
C53 C54 C55 120.4(2) . . ?
C53 C54 H54 119.8 . . ?
C55 C54 H54 119.8 . . ?
C56 C55 C54 120.0(2) . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C55 C56 C51 120.2(2) . . ?
C55 C56 H56 119.9 . . ?
C51 C56 H56 119.9 . . ?
C62 C57 C58 119.13(19) . . ?
C62 C57 P3 124.77(17) . . ?
C58 C57 P3 115.81(15) . . ?
C59 C58 C57 120.2(2) . . ?
C59 C58 H58 119.9 . . ?
C57 C58 H58 119.9 . . ?
C60 C59 C58 120.0(2) . . ?
C60 C59 H59 120.0 . . ?
C58 C59 H59 120.0 . . ?
C61 C60 C59 120.3(2) . . ?
C61 C60 H60 119.8 . . ?
C59 C60 H60 119.8 . . ?
C60 C61 C62 120.5(2) . . ?
C60 C61 H61 119.7 . . ?
C62 C61 H61 119.7 . . ?
C61 C62 C57 119.9(2) . . ?
C61 C62 H62 120.1 . . ?
C57 C62 H62 120.1 . . ?
C68 C63 C64 119.60(19) . . ?
C68 C63 P3 122.84(17) . . ?
C64 C63 P3 117.33(15) . . ?
C65 C64 C63 120.0(2) . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C66 C65 C64 119.9(2) . . ?
C66 C65 H65 120.0 . . ?
C64 C65 H65 120.0 . . ?
C67 C66 C65 120.3(2) . . ?
C67 C66 H66 119.8 . . ?
C65 C66 H66 119.8 . . ?
C66 C67 C68 120.6(2) . . ?
C66 C67 H67 119.7 . . ?
C68 C67 H67 119.7 . . ?
C63 C68 C67 119.5(2) . . ?
C63 C68 H68 120.2 . . ?
C67 C68 H68 120.2 . . ?
C74 C69 C70 119.12(19) . . ?
C74 C69 P4 122.09(15) . . ?
C70 C69 P4 118.74(15) . . ?
C71 C70 C69 120.27(19) . . ?
C71 C70 H70 119.9 . . ?
C69 C70 H70 119.9 . . ?
C72 C71 C70 120.1(2) . . ?
C72 C71 H71 120.0 . . ?
C70 C71 H71 120.0 . . ?
C73 C72 C71 120.0(2) . . ?
C73 C72 H72 120.0 . . ?
C71 C72 H72 120.0 . . ?
C72 C73 C74 120.6(2) . . ?
C72 C73 H73 119.7 . . ?
C74 C73 H73 119.7 . . ?
C73 C74 C69 119.9(2) . . ?
C73 C74 H74 120.0 . . ?
C69 C74 H74 120.0 . . ?
C76 C75 C80 118.95(19) . . ?
C76 C75 P4 119.01(16) . . ?
C80 C75 P4 122.03(16) . . ?
C77 C76 C75 120.2(2) . . ?
C77 C76 H76 119.9 . . ?
C75 C76 H76 119.9 . . ?
C78 C77 C76 120.4(3) . . ?
C78 C77 H77 119.8 . . ?
C76 C77 H77 119.8 . . ?
C79 C78 C77 120.1(2) . . ?
C79 C78 H78 120.0 . . ?
C77 C78 H78 120.0 . . ?
C78 C79 C80 119.9(2) . . ?
C78 C79 H79 120.0 . . ?
C80 C79 H79 120.0 . . ?
C79 C80 C75 120.5(2) . . ?
C79 C80 H80 119.8 . . ?
C75 C80 H80 119.8 . . ?
C82 C81 C86 118.58(19) . . ?
C82 C81 P4 122.88(16) . . ?
C86 C81 P4 118.55(16) . . ?
C83 C82 C81 120.3(2) . . ?
C83 C82 H82 119.8 . . ?
C81 C82 H82 119.8 . . ?
C84 C83 C82 120.3(2) . . ?
C84 C83 H83 119.9 . . ?
C82 C83 H83 119.9 . . ?
C85 C84 C83 119.9(2) . . ?
C85 C84 H84 120.0 . . ?
C83 C84 H84 120.0 . . ?
C84 C85 C86 120.8(2) . . ?
C84 C85 H85 119.6 . . ?
C86 C85 H85 119.6 . . ?
C85 C86 C81 120.1(2) . . ?
C85 C86 H86 119.9 . . ?
C81 C86 H86 119.9 . . ?
F4B P5 F2B 154.2(16) . . ?
F4B P5 F6B 68.8(17) . . ?
F2B P5 F6B 93.6(12) . . ?
F4B P5 F5B 88.7(11) . . ?
F2B P5 F5B 106.0(10) . . ?
F6B P5 F5B 157.2(14) . . ?
F4B P5 F3B 102.5(15) . . ?
F2B P5 F3B 97.3(10) . . ?
F6B P5 F3B 94.1(11) . . ?
F5B P5 F3B 94.7(10) . . ?
F1A P5 F3A 175.0(3) . . ?
F1A P5 F6A 94.1(2) . . ?
F3A P5 F6A 88.2(2) . . ?
F1A P5 F4A 97.5(3) . . ?
F3A P5 F4A 86.8(3) . . ?
F6A P5 F4A 93.8(2) . . ?
F1A P5 F5A 89.1(3) . . ?
F3A P5 F5A 88.3(3) . . ?
F6A P5 F5A 174.5(3) . . ?
F4A P5 F5A 90.3(3) . . ?
F1A P5 F2A 88.1(2) . . ?
F3A P5 F2A 87.6(3) . . ?
F6A P5 F2A 87.73(19) . . ?
F4A P5 F2A 174.1(3) . . ?
F5A P5 F2A 87.8(3) . . ?
F4B P5 F1B 67.6(14) . . ?
F2B P5 F1B 90.7(7) . . ?
F6B P5 F1B 77.2(10) . . ?
F5B P5 F1B 90.9(8) . . ?
F3B P5 F1B 168.5(8) . . ?
P5 F1B F4B 49.4(8) . . ?
P5 F4B F6B 57.7(12) . . ?
P5 F4B F1B 63.0(13) . . ?
F6B F4B F1B 71.5(16) . . ?
P5 F6B F4B 53.5(11) . . ?
F9B P6 F12B 94.0(6) . . ?
F11A P6 F10A 98.5(3) . . ?
F9B P6 F7 78.9(2) . . ?
F11A P6 F7 96.8(2) . . ?
F12B P6 F7 83.4(4) . . ?
F10A P6 F7 93.30(18) . . ?
F9B P6 F8 102.2(3) . . ?
F11A P6 F8 84.1(2) . . ?
F12B P6 F8 98.8(4) . . ?
F10A P6 F8 84.10(18) . . ?
F7 P6 F8 177.36(15) . . ?
F11A P6 F9A 164.2(3) . . ?
F10A P6 F9A 89.5(2) . . ?
F7 P6 F9A 96.31(19) . . ?
F8 P6 F9A 83.19(19) . . ?
F9B P6 F10B 91.4(5) . . ?
F12B P6 F10B 160.0(5) . . ?
F7 P6 F10B 78.7(3) . . ?
F8 P6 F10B 98.8(3) . . ?
F11A P6 F12A 86.8(3) . . ?
F10A P6 F12A 168.6(2) . . ?
F7 P6 F12A 96.16(16) . . ?
F8 P6 F12A 86.36(17) . . ?
F9A P6 F12A 83.1(2) . . ?
F9B P6 F11B 162.5(3) . . ?
F12B P6 F11B 85.9(5) . . ?
F7 P6 F11B 83.7(2) . . ?
F8 P6 F11B 95.1(2) . . ?
F10B P6 F11B 83.2(5) . . ?

_refine_diff_density_max         0.645
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.056

_shelxl_version_number           2013-4


_database_code_depnum_ccdc_archive 'CCDC 996863'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_tc230
#Compound 4 
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H52 Cu F6 N3 P4'
_chemical_formula_weight         984.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.981(1)
_cell_length_b                   14.582(1)
_cell_length_c                   16.352(1)
_cell_angle_alpha                70.160(1)
_cell_angle_beta                 71.273(1)
_cell_angle_gamma                77.074(1)
_cell_volume                     2313.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    8071
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      30.034

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1020
_exptl_absorpt_coefficient_mu    0.673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7937
_exptl_absorpt_correction_T_max  0.9358
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27032
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_sigmaI/netI    0.0603
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.75
_diffrn_reflns_theta_max         30.00
_reflns_number_total             13347
_reflns_number_gt                10400
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997) & COLLECT'
_computing_data_reduction        'DENZO & COLLECT'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'

_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)+(0.0000P)²+5.7520P] 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         13347
_refine_ls_number_parameters     629
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0664
_refine_ls_wR_factor_ref         0.1369
_refine_ls_wR_factor_gt          0.1224
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.000
_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 0.16055(4) -0.00689(3) 0.15985(2) 0.02145(9) Uani 1 1 d . . .
P1 P 0.10742(8) -0.20634(5) 0.31555(5) 0.02077(15) Uani 1 1 d . . .
P2 P 0.25382(8) 0.30459(5) -0.16567(5) 0.02078(15) Uani 1 1 d . . .
P3 P 0.18398(8) 0.11107(6) 0.20442(5) 0.02438(16) Uani 1 1 d . . .
N1 N 0.1355(3) -0.14824(18) 0.21102(16) 0.0230(5) Uani 1 1 d . . .
N2 N 0.2493(3) 0.19172(17) -0.14763(16) 0.0234(5) Uani 1 1 d . . .
N3 N 0.1576(2) -0.02834(17) 0.04198(15) 0.0186(4) Uani 1 1 d . . .
C1 C 0.1896(3) 0.0309(2) -0.04329(18) 0.0195(5) Uani 1 1 d . . .
C2 C 0.1993(3) 0.0008(2) -0.11698(19) 0.0224(6) Uani 1 1 d . . .
H2 H 0.2228 0.0439 -0.1764 0.027 Uiso 1 1 calc R . .
C3 C 0.1742(3) -0.0938(2) -0.1028(2) 0.0245(6) Uani 1 1 d . . .
H3 H 0.1822 -0.1166 -0.1524 0.029 Uiso 1 1 calc R . .
C4 C 0.1373(3) -0.1541(2) -0.0151(2) 0.0243(6) Uani 1 1 d . . .
H4 H 0.1169 -0.2180 -0.0035 0.029 Uiso 1 1 calc R . .
C5 C 0.1308(3) -0.1188(2) 0.05564(19) 0.0207(5) Uani 1 1 d . . .
C6 C 0.0913(3) -0.1822(2) 0.15200(19) 0.0218(6) Uani 1 1 d . . .
H6A H -0.0043 -0.1797 0.1725 0.026 Uiso 1 1 calc R . .
H6B H 0.1293 -0.2513 0.1556 0.026 Uiso 1 1 calc R . .
C7 C 0.2150(3) 0.1320(2) -0.05360(19) 0.0229(6) Uani 1 1 d . . .
H7A H 0.1366 0.1660 -0.0199 0.027 Uiso 1 1 calc R . .
H7B H 0.2865 0.1258 -0.0267 0.027 Uiso 1 1 calc R . .
C8 C 0.2243(3) -0.1832(2) 0.3598(2) 0.0250(6) Uani 1 1 d . . .
C9 C 0.2013(4) -0.1962(3) 0.4517(2) 0.0349(8) Uani 1 1 d . . .
H9 H 0.1202 -0.2134 0.4921 0.042 Uiso 1 1 calc R . .
C10 C 0.2969(4) -0.1840(3) 0.4840(3) 0.0442(9) Uani 1 1 d . . .
H10 H 0.2809 -0.1923 0.5466 0.053 Uiso 1 1 calc R . .
C11 C 0.4154(4) -0.1597(3) 0.4256(3) 0.0479(10) Uani 1 1 d . . .
H11 H 0.4808 -0.1519 0.4483 0.058 Uiso 1 1 calc R . .
C12 C 0.4392(4) -0.1467(3) 0.3346(3) 0.0421(9) Uani 1 1 d . . .
H12 H 0.5206 -0.1297 0.2947 0.051 Uiso 1 1 calc R . .
C13 C 0.3440(3) -0.1586(3) 0.3014(2) 0.0318(7) Uani 1 1 d . . .
H13 H 0.3606 -0.1500 0.2387 0.038 Uiso 1 1 calc R . .
C14 C 0.1305(3) -0.3380(2) 0.33538(18) 0.0228(6) Uani 1 1 d . . .
C15 C 0.2574(3) -0.3818(2) 0.3052(2) 0.0310(7) Uani 1 1 d . . .
H15 H 0.3270 -0.3433 0.2805 0.037 Uiso 1 1 calc R . .
C16 C 0.2817(4) -0.4810(2) 0.3114(2) 0.0357(8) Uani 1 1 d . . .
H16 H 0.3677 -0.5103 0.2906 0.043 Uiso 1 1 calc R . .
C17 C 0.1806(4) -0.5374(2) 0.3478(2) 0.0369(8) Uani 1 1 d . . .
H17 H 0.1974 -0.6053 0.3514 0.044 Uiso 1 1 calc R . .
C18 C 0.0556(4) -0.4955(2) 0.3787(2) 0.0333(7) Uani 1 1 d . . .
H18 H -0.0132 -0.5349 0.4048 0.040 Uiso 1 1 calc R . .
C19 C 0.0301(3) -0.3956(2) 0.3719(2) 0.0280(6) Uani 1 1 d . . .
H19 H -0.0563 -0.3667 0.3922 0.034 Uiso 1 1 calc R . .
C20 C -0.0540(3) -0.1709(2) 0.38131(19) 0.0219(5) Uani 1 1 d . . .
C21 C -0.1095(3) -0.2227(2) 0.4703(2) 0.0255(6) Uani 1 1 d . . .
H21 H -0.0644 -0.2823 0.4992 0.031 Uiso 1 1 calc R . .
C22 C -0.2306(3) -0.1869(2) 0.5165(2) 0.0300(7) Uani 1 1 d . . .
H22 H -0.2686 -0.2229 0.5767 0.036 Uiso 1 1 calc R . .
C23 C -0.2963(3) -0.0998(3) 0.4760(2) 0.0331(7) Uani 1 1 d . . .
H23 H -0.3783 -0.0752 0.5088 0.040 Uiso 1 1 calc R . .
C24 C -0.2426(3) -0.0477(3) 0.3871(2) 0.0344(7) Uani 1 1 d . . .
H24 H -0.2880 0.0121 0.3588 0.041 Uiso 1 1 calc R . .
C25 C -0.1224(3) -0.0838(2) 0.3403(2) 0.0283(6) Uani 1 1 d . . .
H25 H -0.0861 -0.0488 0.2793 0.034 Uiso 1 1 calc R . .
C26 C 0.2890(3) 0.3657(2) -0.28486(19) 0.0235(6) Uani 1 1 d . . .
C27 C 0.3066(4) 0.4654(3) -0.3158(2) 0.0375(8) Uani 1 1 d . . .
H27 H 0.3007 0.4995 -0.2742 0.045 Uiso 1 1 calc R . .
C28 C 0.3325(4) 0.5139(3) -0.4073(2) 0.0448(9) Uani 1 1 d . . .
H28 H 0.3428 0.5817 -0.4283 0.054 Uiso 1 1 calc R . .
C29 C 0.3433(4) 0.4641(3) -0.4682(2) 0.0427(9) Uani 1 1 d . . .
H29 H 0.3623 0.4975 -0.5310 0.051 Uiso 1 1 calc R . .
C30 C 0.3266(4) 0.3663(3) -0.4382(2) 0.0382(8) Uani 1 1 d . . .
H30 H 0.3343 0.3323 -0.4803 0.046 Uiso 1 1 calc R . .
C31 C 0.2987(3) 0.3171(2) -0.3465(2) 0.0261(6) Uani 1 1 d . . .
H31 H 0.2861 0.2498 -0.3260 0.031 Uiso 1 1 calc R . .
C32 C 0.3759(3) 0.3284(2) -0.12514(19) 0.0249(6) Uani 1 1 d . . .
C33 C 0.4734(3) 0.2507(3) -0.1072(2) 0.0311(7) Uani 1 1 d . . .
H33 H 0.4739 0.1902 -0.1174 0.037 Uiso 1 1 calc R . .
C34 C 0.5697(3) 0.2617(3) -0.0746(2) 0.0428(9) Uani 1 1 d . . .
H34 H 0.6355 0.2085 -0.0620 0.051 Uiso 1 1 calc R . .
C35 C 0.5702(4) 0.3490(4) -0.0605(3) 0.0491(11) Uani 1 1 d . . .
H35 H 0.6355 0.3556 -0.0370 0.059 Uiso 1 1 calc R . .
C36 C 0.4762(4) 0.4278(3) -0.0802(3) 0.0443(9) Uani 1 1 d . . .
H36 H 0.4786 0.4887 -0.0720 0.053 Uiso 1 1 calc R . .
C37 C 0.3782(3) 0.4175(3) -0.1121(2) 0.0324(7) Uani 1 1 d . . .
H37 H 0.3131 0.4711 -0.1250 0.039 Uiso 1 1 calc R . .
C38 C 0.1029(3) 0.3696(2) -0.1154(2) 0.0223(6) Uani 1 1 d . . .
C39 C 0.0682(3) 0.3645(2) -0.0240(2) 0.0244(6) Uani 1 1 d . . .
H39 H 0.1309 0.3379 0.0094 0.029 Uiso 1 1 calc R . .
C40 C -0.0572(3) 0.3979(2) 0.0182(2) 0.0293(7) Uani 1 1 d . . .
H40 H -0.0800 0.3937 0.0805 0.035 Uiso 1 1 calc R . .
C41 C -0.1492(3) 0.4374(3) -0.0302(2) 0.0338(7) Uani 1 1 d . . .
H41 H -0.2354 0.4592 -0.0011 0.041 Uiso 1 1 calc R . .
C42 C -0.1149(3) 0.4447(2) -0.1213(2) 0.0310(7) Uani 1 1 d . . .
H42 H -0.1771 0.4734 -0.1550 0.037 Uiso 1 1 calc R . .
C43 C 0.0093(3) 0.4106(2) -0.1631(2) 0.0281(6) Uani 1 1 d . . .
H43 H 0.0314 0.4152 -0.2254 0.034 Uiso 1 1 calc R . .
C44 C 0.0454(4) 0.2074(2) 0.2047(2) 0.0353(8) Uani 1 1 d . . .
H44A H 0.0308 0.2304 0.1438 0.042 Uiso 1 1 calc R . .
H44B H -0.0321 0.1776 0.2474 0.042 Uiso 1 1 calc R . .
C45 C 0.0544(6) 0.2973(3) 0.2295(3) 0.0613(13) Uani 1 1 d . . .
H45A H 0.0711 0.2761 0.2890 0.092 Uiso 1 1 calc R . .
H45B H -0.0275 0.3414 0.2310 0.092 Uiso 1 1 calc R . .
H45C H 0.1253 0.3320 0.1844 0.092 Uiso 1 1 calc R . .
C46 C 0.2049(3) 0.0828(3) 0.3176(2) 0.0310(7) Uani 1 1 d . . .
H46A H 0.2746 0.0269 0.3259 0.037 Uiso 1 1 calc R . .
H46B H 0.2335 0.1402 0.3221 0.037 Uiso 1 1 calc R . .
C47 C 0.0827(4) 0.0570(3) 0.3934(2) 0.0371(8) Uani 1 1 d . . .
H47A H 0.0168 0.1149 0.3905 0.056 Uiso 1 1 calc R . .
H47B H 0.1031 0.0360 0.4517 0.056 Uiso 1 1 calc R . .
H47C H 0.0497 0.0035 0.3868 0.056 Uiso 1 1 calc R . .
C48 C 0.3283(4) 0.1715(3) 0.1358(2) 0.0351(8) Uani 1 1 d . . .
H48A H 0.3183 0.2074 0.0745 0.042 Uiso 1 1 calc R . .
H48B H 0.3375 0.2198 0.1631 0.042 Uiso 1 1 calc R . .
C49 C 0.4490(4) 0.0965(4) 0.1295(3) 0.0520(11) Uani 1 1 d . . .
H49A H 0.4544 0.0567 0.1904 0.078 Uiso 1 1 calc R . .
H49B H 0.5259 0.1306 0.0983 0.078 Uiso 1 1 calc R . .
H49C H 0.4446 0.0536 0.0958 0.078 Uiso 1 1 calc R . .
P4A P 0.5743(5) 0.2655(4) 0.2674(4) 0.0295(12) Uani 0.65(2) 1 d P A 1
F1A F 0.4199(10) 0.3025(6) 0.2668(8) 0.0500(17) Uani 0.65(2) 1 d P A 1
F2A F 0.7172(15) 0.2106(9) 0.2820(11) 0.065(2) Uani 0.65(2) 1 d P A 1
F3A F 0.5621(12) 0.1617(6) 0.2623(12) 0.107(4) Uani 0.65(2) 1 d P A 1
F4A F 0.5875(10) 0.3650(8) 0.2744(13) 0.129(6) Uani 0.65(2) 1 d P A 1
F5A F 0.6274(12) 0.3017(13) 0.1644(6) 0.120(5) Uani 0.65(2) 1 d P A 1
F6A F 0.5270(9) 0.2260(12) 0.3742(5) 0.104(5) Uani 0.65(2) 1 d P A 1
P4B P 0.5729(13) 0.2659(10) 0.2715(10) 0.053(4) Uani 0.35(2) 1 d P A 2
F1B F 0.450(2) 0.311(2) 0.2502(19) 0.103(9) Uani 0.35(2) 1 d P A 2
F2B F 0.714(3) 0.2417(16) 0.269(2) 0.065(2) Uani 0.35(2) 1 d P A 2
F3B F 0.5198(14) 0.1654(10) 0.3143(13) 0.091(5) Uani 0.35(2) 1 d P A 2
F4B F 0.623(3) 0.3647(14) 0.2295(19) 0.167(12) Uani 0.35(2) 1 d P A 2
F5B F 0.6091(16) 0.2558(18) 0.1713(13) 0.086(7) Uani 0.35(2) 1 d P A 2
F6B F 0.5264(18) 0.293(2) 0.3580(15) 0.103(8) Uani 0.35(2) 1 d P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.990(2) . ?
Cu1 N3 2.066(2) . ?
Cu1 P3 2.1739(9) . ?
P1 N1 1.591(2) . ?
P1 C8 1.801(3) . ?
P1 C14 1.807(3) . ?
P1 C20 1.819(3) . ?
P2 N2 1.580(2) . ?
P2 C26 1.798(3) . ?
P2 C38 1.810(3) . ?
P2 C32 1.814(3) . ?
P3 C44 1.825(4) . ?
P3 C48 1.832(3) . ?
P3 C46 1.833(3) . ?
N1 C6 1.464(4) . ?
N2 C7 1.459(4) . ?
N3 C5 1.344(4) . ?
N3 C1 1.348(3) . ?
C1 C2 1.383(4) . ?
C1 C7 1.505(4) . ?
C2 C3 1.395(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.509(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.393(4) . ?
C8 C13 1.393(4) . ?
C9 C10 1.385(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.382(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.378(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.388(5) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.389(4) . ?
C14 C15 1.403(4) . ?
C15 C16 1.385(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.384(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.379(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.394(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C25 1.394(4) . ?
C20 C21 1.397(4) . ?
C21 C22 1.386(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.378(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.393(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(5) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C31 1.382(4) . ?
C26 C27 1.404(4) . ?
C27 C28 1.385(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.382(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.376(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.390(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C37 1.393(4) . ?
C32 C33 1.397(5) . ?
C33 C34 1.387(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.371(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.392(5) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C43 1.395(4) . ?
C38 C39 1.398(4) . ?
C39 C40 1.388(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.387(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.386(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.379(5) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C45 1.529(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.523(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.518(6) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
P4A F4A 1.535(9) . ?
P4A F5A 1.537(11) . ?
P4A F3A 1.581(8) . ?
P4A F6A 1.586(10) . ?
P4A F2A 1.645(14) . ?
P4A F1A 1.663(11) . ?
P4B F1B 1.46(3) . ?
P4B F6B 1.50(2) . ?
P4B F2B 1.50(3) . ?
P4B F4B 1.52(2) . ?
P4B F3B 1.549(18) . ?
P4B F5B 1.61(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N3 83.07(9) . . ?
N1 Cu1 P3 138.66(7) . . ?
N3 Cu1 P3 138.25(7) . . ?
N1 P1 C8 108.53(14) . . ?
N1 P1 C14 112.21(13) . . ?
C8 P1 C14 105.37(14) . . ?
N1 P1 C20 113.59(14) . . ?
C8 P1 C20 108.25(14) . . ?
C14 P1 C20 108.50(14) . . ?
N2 P2 C26 109.90(13) . . ?
N2 P2 C38 114.18(13) . . ?
C26 P2 C38 105.81(14) . . ?
N2 P2 C32 113.85(15) . . ?
C26 P2 C32 106.98(13) . . ?
C38 P2 C32 105.56(14) . . ?
C44 P3 C48 106.74(17) . . ?
C44 P3 C46 102.62(16) . . ?
C48 P3 C46 100.42(15) . . ?
C44 P3 Cu1 112.49(12) . . ?
C48 P3 Cu1 113.79(12) . . ?
C46 P3 Cu1 119.26(12) . . ?
C6 N1 P1 119.17(19) . . ?
C6 N1 Cu1 111.98(17) . . ?
P1 N1 Cu1 124.33(14) . . ?
C7 N2 P2 117.00(19) . . ?
C5 N3 C1 118.6(2) . . ?
C5 N3 Cu1 112.00(18) . . ?
C1 N3 Cu1 129.08(19) . . ?
N3 C1 C2 122.3(3) . . ?
N3 C1 C7 115.9(2) . . ?
C2 C1 C7 121.9(2) . . ?
C1 C2 C3 119.0(3) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C4 C3 C2 119.0(3) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 118.6(3) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
N3 C5 C4 122.5(3) . . ?
N3 C5 C6 117.4(2) . . ?
C4 C5 C6 120.2(3) . . ?
N1 C6 C5 110.6(2) . . ?
N1 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
N2 C7 C1 112.7(2) . . ?
N2 C7 H7A 109.0 . . ?
C1 C7 H7A 109.0 . . ?
N2 C7 H7B 109.0 . . ?
C1 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C9 C8 C13 119.5(3) . . ?
C9 C8 P1 121.5(3) . . ?
C13 C8 P1 118.8(2) . . ?
C10 C9 C8 119.9(4) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C11 C10 C9 120.2(4) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C12 C11 C10 120.3(3) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 120.0(4) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C8 120.1(3) . . ?
C12 C13 H13 120.0 . . ?
C8 C13 H13 120.0 . . ?
C19 C14 C15 119.0(3) . . ?
C19 C14 P1 124.0(2) . . ?
C15 C14 P1 116.8(2) . . ?
C16 C15 C14 120.3(3) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C17 C16 C15 120.0(3) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 120.1(3) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C14 C19 C18 120.3(3) . . ?
C14 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C25 C20 C21 119.0(3) . . ?
C25 C20 P1 116.8(2) . . ?
C21 C20 P1 124.1(2) . . ?
C22 C21 C20 119.8(3) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C23 C22 C21 120.8(3) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 120.0(3) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 119.4(3) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C20 120.9(3) . . ?
C24 C25 H25 119.5 . . ?
C20 C25 H25 119.5 . . ?
C31 C26 C27 119.3(3) . . ?
C31 C26 P2 121.7(2) . . ?
C27 C26 P2 119.0(2) . . ?
C28 C27 C26 119.8(3) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C29 C28 C27 120.3(4) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C30 C29 C28 120.2(3) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C31 120.2(3) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C26 C31 C30 120.3(3) . . ?
C26 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C37 C32 C33 119.4(3) . . ?
C37 C32 P2 124.5(3) . . ?
C33 C32 P2 116.1(2) . . ?
C34 C33 C32 120.1(4) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 C33 120.2(4) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 120.4(4) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C37 119.9(4) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 C32 119.9(4) . . ?
C36 C37 H37 120.1 . . ?
C32 C37 H37 120.1 . . ?
C43 C38 C39 118.4(3) . . ?
C43 C38 P2 119.7(2) . . ?
C39 C38 P2 120.9(2) . . ?
C40 C39 C38 120.6(3) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C41 C40 C39 120.1(3) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C42 C41 C40 119.7(3) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C43 C42 C41 120.2(3) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C42 C43 C38 121.0(3) . . ?
C42 C43 H43 119.5 . . ?
C38 C43 H43 119.5 . . ?
C45 C44 P3 117.2(3) . . ?
C45 C44 H44A 108.0 . . ?
P3 C44 H44A 108.0 . . ?
C45 C44 H44B 108.0 . . ?
P3 C44 H44B 108.0 . . ?
H44A C44 H44B 107.2 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 P3 113.9(2) . . ?
C47 C46 H46A 108.8 . . ?
P3 C46 H46A 108.8 . . ?
C47 C46 H46B 108.8 . . ?
P3 C46 H46B 108.8 . . ?
H46A C46 H46B 107.7 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 P3 110.6(3) . . ?
C49 C48 H48A 109.5 . . ?
P3 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
P3 C48 H48B 109.5 . . ?
H48A C48 H48B 108.1 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
F4A P4A F5A 90.0(7) . . ?
F4A P4A F3A 178.7(8) . . ?
F5A P4A F3A 91.0(6) . . ?
F4A P4A F6A 90.0(7) . . ?
F5A P4A F6A 177.0(7) . . ?
F3A P4A F6A 89.0(6) . . ?
F4A P4A F2A 96.1(7) . . ?
F5A P4A F2A 93.0(8) . . ?
F3A P4A F2A 82.9(7) . . ?
F6A P4A F2A 84.1(8) . . ?
F4A P4A F1A 91.0(6) . . ?
F5A P4A F1A 94.7(7) . . ?
F3A P4A F1A 89.9(5) . . ?
F6A P4A F1A 88.2(6) . . ?
F2A P4A F1A 169.5(8) . . ?
F1B P4B F6B 90.6(15) . . ?
F1B P4B F2B 164(2) . . ?
F6B P4B F2B 96.8(18) . . ?
F1B P4B F4B 90.1(17) . . ?
F6B P4B F4B 85.9(13) . . ?
F2B P4B F4B 76.0(16) . . ?
F1B P4B F3B 89.3(15) . . ?
F6B P4B F3B 94.1(13) . . ?
F2B P4B F3B 104.6(14) . . ?
F4B P4B F3B 179.4(17) . . ?
F1B P4B F5B 81.3(14) . . ?
F6B P4B F5B 169.7(15) . . ?
F2B P4B F5B 89.5(17) . . ?
F4B P4B F5B 87.6(14) . . ?
F3B P4B F5B 92.3(11) . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.092
_database_code_depnum_ccdc_archive 'CCDC 996864'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_tc102
#Compound 5

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H37 Br2 Cu N3 P2'
_chemical_formula_sum            'C44 H39 Br2 Cl2 Cu N3 P2'
_chemical_formula_weight         965.98

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   11.030(1)
_cell_length_b                   26.032(1)
_cell_length_c                   18.0004(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 121.879(3)
_cell_angle_gamma                90.00
_cell_volume                     4388.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    9641
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      30.034

_exptl_crystal_description       Needle
_exptl_crystal_colour            Green
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1948
_exptl_absorpt_coefficient_mu    2.547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5154
_exptl_absorpt_correction_T_max  0.8222
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1996)'

_exptl_special_details           ?
_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30986
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.78
_diffrn_reflns_theta_max         27.48
_reflns_number_total             10014
_reflns_number_gt                7672
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997) & COLLECT'
_computing_data_reduction        'DENZO & COLLECT'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'

_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. 
;

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 1.000 0.500 480 128 ' '
2 0.500 0.500 1.000 479 128 ' '
_platon_squeeze_details          
;
 One highly disordered dichloromethane molecule
 was accounted for using the Platon SQUEEZE function. 
;

_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)+(0.0374P)²+10.1846P] 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         10014
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0517
_refine_ls_wR_factor_ref         0.1191
_refine_ls_wR_factor_gt          0.1093
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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
Br1 Br 0.01462(4) 0.372355(16) 0.25192(3) 0.03327(10) Uani 1 1 d . . .
Br2 Br 0.44203(4) 0.391596(17) 0.38045(3) 0.03722(11) Uani 1 1 d . . .
Cu1 Cu 0.18954(5) 0.388355(16) 0.40001(3) 0.02480(11) Uani 1 1 d . . .
P1 P 0.04885(11) 0.50284(4) 0.33120(7) 0.0298(2) Uani 1 1 d . . .
P2 P 0.13991(10) 0.26201(4) 0.40833(6) 0.0253(2) Uani 1 1 d . . .
N1 N 0.1699(3) 0.46616(12) 0.4033(2) 0.0272(7) Uani 1 1 d . . .
N2 N 0.2104(3) 0.31611(11) 0.45368(19) 0.0261(6) Uani 1 1 d . . .
N3 N 0.3382(3) 0.40245(11) 0.5216(2) 0.0249(6) Uani 1 1 d . . .
C1 C 0.3028(4) 0.48935(15) 0.4731(3) 0.0310(8) Uani 1 1 d . . .
H1A H 0.2814 0.5205 0.4957 0.037 Uiso 1 1 calc R . .
H1B H 0.3632 0.4995 0.4499 0.037 Uiso 1 1 calc R . .
C2 C 0.3806(4) 0.45075(14) 0.5454(2) 0.0263(7) Uani 1 1 d . . .
C3 C 0.4912(4) 0.46270(15) 0.6296(2) 0.0302(8) Uani 1 1 d . . .
H3 H 0.5209 0.4972 0.6465 0.036 Uiso 1 1 calc R . .
C4 C 0.5563(4) 0.42284(16) 0.6879(3) 0.0342(9) Uani 1 1 d . . .
H4 H 0.6309 0.4298 0.7463 0.041 Uiso 1 1 calc R . .
C5 C 0.5134(4) 0.37237(15) 0.6617(2) 0.0290(8) Uani 1 1 d . . .
H5 H 0.5587 0.3447 0.7014 0.035 Uiso 1 1 calc R . .
C6 C 0.4027(4) 0.36336(14) 0.5760(2) 0.0261(8) Uani 1 1 d . . .
C7 C 0.3506(4) 0.31139(15) 0.5358(3) 0.0343(9) Uani 1 1 d . . .
H7A H 0.4200 0.2956 0.5236 0.041 Uiso 1 1 calc R . .
H7B H 0.3420 0.2889 0.5771 0.041 Uiso 1 1 calc R . .
C8 C 0.0572(5) 0.56653(15) 0.3741(3) 0.0343(9) Uani 1 1 d . . .
C9 C -0.0370(5) 0.58245(17) 0.3988(3) 0.0372(9) Uani 1 1 d . . .
H9 H -0.1092 0.5598 0.3925 0.045 Uiso 1 1 calc R . .
C10 C -0.0258(5) 0.63110(19) 0.4322(3) 0.0456(11) Uani 1 1 d . . .
H10 H -0.0908 0.6419 0.4485 0.055 Uiso 1 1 calc R . .
C11 C 0.0798(6) 0.66422(18) 0.4421(3) 0.0516(12) Uani 1 1 d . . .
H11 H 0.0857 0.6980 0.4638 0.062 Uiso 1 1 calc R . .
C12 C 0.1767(6) 0.64834(18) 0.4205(4) 0.0524(13) Uani 1 1 d . . .
H12 H 0.2512 0.6707 0.4292 0.063 Uiso 1 1 calc R . .
C13 C 0.1649(6) 0.60003(16) 0.3865(3) 0.0472(12) Uani 1 1 d . . .
H13 H 0.2312 0.5893 0.3711 0.057 Uiso 1 1 calc R . .
C14 C 0.0580(4) 0.51598(15) 0.2355(3) 0.0326(9) Uani 1 1 d . . .
C15 C -0.0168(6) 0.5574(2) 0.1808(3) 0.0574(15) Uani 1 1 d . . .
H15 H -0.0746 0.5783 0.1931 0.069 Uiso 1 1 calc R . .
C16 C -0.0069(6) 0.5680(2) 0.1085(3) 0.0596(15) Uani 1 1 d . . .
H16 H -0.0589 0.5960 0.0712 0.071 Uiso 1 1 calc R . .
C17 C 0.0775(5) 0.53840(18) 0.0908(3) 0.0433(11) Uani 1 1 d . . .
H17 H 0.0847 0.5458 0.0416 0.052 Uiso 1 1 calc R . .
C18 C 0.1519(5) 0.49779(16) 0.1448(3) 0.0361(9) Uani 1 1 d . . .
H18 H 0.2099 0.4772 0.1321 0.043 Uiso 1 1 calc R . .
C19 C 0.1440(4) 0.48617(14) 0.2178(2) 0.0286(8) Uani 1 1 d . . .
H19 H 0.1967 0.4582 0.2549 0.034 Uiso 1 1 calc R . .
C20 C -0.1242(4) 0.47812(15) 0.2993(3) 0.0319(8) Uani 1 1 d . . .
C21 C -0.2456(5) 0.4881(2) 0.2180(3) 0.0503(12) Uani 1 1 d . . .
H21 H -0.2371 0.5054 0.1744 0.060 Uiso 1 1 calc R . .
C22 C -0.3792(5) 0.4730(2) 0.2000(3) 0.0566(14) Uani 1 1 d . . .
H22 H -0.4618 0.4798 0.1443 0.068 Uiso 1 1 calc R . .
C23 C -0.3917(5) 0.4480(2) 0.2631(3) 0.0502(12) Uani 1 1 d . . .
H23 H -0.4833 0.4379 0.2509 0.060 Uiso 1 1 calc R . .
C24 C -0.2717(5) 0.43758(17) 0.3442(3) 0.0399(10) Uani 1 1 d . . .
H24 H -0.2806 0.4199 0.3873 0.048 Uiso 1 1 calc R . .
C25 C -0.1382(4) 0.45294(15) 0.3624(3) 0.0338(9) Uani 1 1 d . . .
H25 H -0.0559 0.4462 0.4184 0.041 Uiso 1 1 calc R . .
C26 C 0.1662(4) 0.21426(14) 0.4898(3) 0.0316(8) Uani 1 1 d . . .
C27 C 0.2933(5) 0.18730(16) 0.5360(3) 0.0385(10) Uani 1 1 d . . .
H27 H 0.3641 0.1913 0.5216 0.046 Uiso 1 1 calc R . .
C28 C 0.3178(6) 0.15439(18) 0.6036(3) 0.0506(12) Uani 1 1 d . . .
H28 H 0.4052 0.1360 0.6347 0.061 Uiso 1 1 calc R . .
C29 C 0.2174(6) 0.14820(18) 0.6257(3) 0.0522(13) Uani 1 1 d . . .
H29 H 0.2351 0.1259 0.6721 0.063 Uiso 1 1 calc R . .
C30 C 0.0911(6) 0.17458(19) 0.5801(3) 0.0545(13) Uani 1 1 d . . .
H30 H 0.0214 0.1706 0.5955 0.065 Uiso 1 1 calc R . .
C31 C 0.0637(5) 0.20716(16) 0.5115(3) 0.0409(10) Uani 1 1 d . . .
H31 H -0.0253 0.2245 0.4794 0.049 Uiso 1 1 calc R . .
C32 C -0.0493(4) 0.26788(15) 0.3358(2) 0.0295(8) Uani 1 1 d . . .
C33 C -0.1268(4) 0.30163(16) 0.3548(3) 0.0347(9) Uani 1 1 d . . .
H33 H -0.0775 0.3241 0.4035 0.042 Uiso 1 1 calc R . .
C34 C -0.2746(4) 0.30328(18) 0.3043(3) 0.0413(10) Uani 1 1 d . . .
H34 H -0.3267 0.3259 0.3188 0.050 Uiso 1 1 calc R . .
C35 C -0.3445(4) 0.27124(19) 0.2321(3) 0.0459(11) Uani 1 1 d . . .
H35 H -0.4458 0.2718 0.1967 0.055 Uiso 1 1 calc R . .
C36 C -0.2687(4) 0.2388(2) 0.2115(3) 0.0486(12) Uani 1 1 d . . .
H36 H -0.3180 0.2175 0.1612 0.058 Uiso 1 1 calc R . .
C37 C -0.1219(4) 0.23669(17) 0.2627(3) 0.0385(10) Uani 1 1 d . . .
H37 H -0.0707 0.2139 0.2479 0.046 Uiso 1 1 calc R . .
C38 C 0.2119(4) 0.23266(15) 0.3489(2) 0.0298(8) Uani 1 1 d . . .
C39 C 0.2054(5) 0.17992(16) 0.3341(3) 0.0388(10) Uani 1 1 d . . .
H39 H 0.1637 0.1582 0.3570 0.047 Uiso 1 1 calc R . .
C40 C 0.2578(5) 0.15883(19) 0.2872(3) 0.0481(11) Uani 1 1 d . . .
H40 H 0.2538 0.1227 0.2784 0.058 Uiso 1 1 calc R . .
C41 C 0.3161(5) 0.1899(2) 0.2529(3) 0.0522(12) Uani 1 1 d . . .
H41 H 0.3509 0.1754 0.2193 0.063 Uiso 1 1 calc R . .
C42 C 0.3246(6) 0.2419(2) 0.2670(4) 0.0619(16) Uani 1 1 d . . .
H42 H 0.3656 0.2632 0.2430 0.074 Uiso 1 1 calc R . .
C43 C 0.2740(5) 0.26380(18) 0.3157(3) 0.0455(11) Uani 1 1 d . . .
H43 H 0.2819 0.2998 0.3262 0.055 Uiso 1 1 calc R . .


_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
Br1 Cu1 2.3599(6) . ?
Cu1 N3 1.955(3) . ?
Cu1 N1 2.041(3) . ?
Cu1 N2 2.071(3) . ?
P1 N1 1.597(3) . ?
P1 C20 1.798(4) . ?
P1 C14 1.811(4) . ?
P1 C8 1.811(4) . ?
P2 N2 1.608(3) . ?
P2 C32 1.790(4) . ?
P2 C38 1.805(4) . ?
P2 C26 1.825(4) . ?
N1 C1 1.465(5) . ?
N2 C7 1.475(5) . ?
N3 C6 1.328(5) . ?
N3 C2 1.331(5) . ?
C1 C2 1.504(5) . ?
C2 C3 1.389(5) . ?
C3 C4 1.377(6) . ?
C4 C5 1.392(5) . ?
C5 C6 1.391(5) . ?
C6 C7 1.498(5) . ?
C8 C9 1.391(5) . ?
C8 C13 1.394(6) . ?
C9 C10 1.380(6) . ?
C10 C11 1.383(7) . ?
C11 C12 1.380(7) . ?
C12 C13 1.375(6) . ?
C14 C19 1.386(5) . ?
C14 C15 1.397(6) . ?
C15 C16 1.391(6) . ?
C16 C17 1.370(7) . ?
C17 C18 1.376(6) . ?
C18 C19 1.396(5) . ?
C20 C25 1.389(5) . ?
C20 C21 1.391(6) . ?
C21 C22 1.389(7) . ?
C22 C23 1.378(7) . ?
C23 C24 1.384(6) . ?
C24 C25 1.387(6) . ?
C26 C27 1.385(6) . ?
C26 C31 1.390(6) . ?
C27 C28 1.392(6) . ?
C28 C29 1.370(7) . ?
C29 C30 1.370(7) . ?
C30 C31 1.394(6) . ?
C32 C37 1.385(5) . ?
C32 C33 1.389(6) . ?
C33 C34 1.385(6) . ?
C34 C35 1.386(6) . ?
C35 C36 1.370(7) . ?
C36 C37 1.377(6) . ?
C38 C43 1.384(6) . ?
C38 C39 1.393(6) . ?
C39 C40 1.365(6) . ?
C40 C41 1.366(7) . ?
C41 C42 1.373(7) . ?
C42 C43 1.386(6) . ?

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
N3 Cu1 N1 79.64(12) . . ?
N3 Cu1 N2 80.05(12) . . ?
N1 Cu1 N2 151.02(12) . . ?
N3 Cu1 Br1 178.29(9) . . ?
N1 Cu1 Br1 99.91(9) . . ?
N2 Cu1 Br1 100.94(8) . . ?
N1 P1 C20 109.66(18) . . ?
N1 P1 C14 116.35(18) . . ?
C20 P1 C14 110.34(19) . . ?
N1 P1 C8 111.62(18) . . ?
C20 P1 C8 105.66(19) . . ?
C14 P1 C8 102.53(18) . . ?
N2 P2 C32 111.14(17) . . ?
N2 P2 C38 115.19(17) . . ?
C32 P2 C38 108.18(18) . . ?
N2 P2 C26 111.08(17) . . ?
C32 P2 C26 105.89(18) . . ?
C38 P2 C26 104.78(18) . . ?
C1 N1 P1 118.6(3) . . ?
C1 N1 Cu1 111.1(2) . . ?
P1 N1 Cu1 128.73(18) . . ?
C7 N2 P2 113.9(2) . . ?
C7 N2 Cu1 110.0(2) . . ?
P2 N2 Cu1 130.84(17) . . ?
C6 N3 C2 121.7(3) . . ?
C6 N3 Cu1 119.2(2) . . ?
C2 N3 Cu1 118.8(2) . . ?
N1 C1 C2 108.7(3) . . ?
N3 C2 C3 121.3(3) . . ?
N3 C2 C1 114.2(3) . . ?
C3 C2 C1 124.5(3) . . ?
C4 C3 C2 117.8(4) . . ?
C3 C4 C5 120.4(4) . . ?
C6 C5 C4 118.5(4) . . ?
N3 C6 C5 120.2(3) . . ?
N3 C6 C7 114.6(3) . . ?
C5 C6 C7 125.2(3) . . ?
N2 C7 C6 109.9(3) . . ?
C9 C8 C13 118.7(4) . . ?
C9 C8 P1 122.1(3) . . ?
C13 C8 P1 119.2(3) . . ?
C10 C9 C8 120.2(4) . . ?
C9 C10 C11 120.2(4) . . ?
C12 C11 C10 120.1(4) . . ?
C13 C12 C11 119.7(5) . . ?
C12 C13 C8 121.0(4) . . ?
C19 C14 C15 119.4(4) . . ?
C19 C14 P1 120.1(3) . . ?
C15 C14 P1 120.5(3) . . ?
C16 C15 C14 120.3(4) . . ?
C17 C16 C15 120.2(4) . . ?
C16 C17 C18 119.6(4) . . ?
C17 C18 C19 121.4(4) . . ?
C14 C19 C18 119.0(4) . . ?
C25 C20 C21 119.3(4) . . ?
C25 C20 P1 117.8(3) . . ?
C21 C20 P1 122.6(3) . . ?
C22 C21 C20 120.3(4) . . ?
C23 C22 C21 119.9(4) . . ?
C22 C23 C24 120.3(4) . . ?
C23 C24 C25 119.9(4) . . ?
C24 C25 C20 120.3(4) . . ?
C27 C26 C31 118.6(4) . . ?
C27 C26 P2 120.6(3) . . ?
C31 C26 P2 120.6(3) . . ?
C26 C27 C28 120.3(4) . . ?
C29 C28 C27 120.8(5) . . ?
C30 C29 C28 119.3(4) . . ?
C29 C30 C31 120.7(5) . . ?
C26 C31 C30 120.2(5) . . ?
C37 C32 C33 118.8(4) . . ?
C37 C32 P2 120.6(3) . . ?
C33 C32 P2 120.4(3) . . ?
C34 C33 C32 121.5(4) . . ?
C33 C34 C35 118.4(4) . . ?
C36 C35 C34 120.5(4) . . ?
C35 C36 C37 120.9(4) . . ?
C36 C37 C32 119.8(4) . . ?
C43 C38 C39 118.8(4) . . ?
C43 C38 P2 118.7(3) . . ?
C39 C38 P2 122.4(3) . . ?
C40 C39 C38 121.2(4) . . ?
C39 C40 C41 119.7(4) . . ?
C40 C41 C42 120.2(4) . . ?
C41 C42 C43 120.7(4) . . ?
C38 C43 C42 119.3(4) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.702
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.091
_database_code_depnum_ccdc_archive 'CCDC 996865'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_tc324
#Compound 6 
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H40 Ce Cu N9 O15 P2'
_chemical_formula_sum            'C45 H40 Ce Cu N9 O15 P2'
_chemical_formula_weight         1212.46

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'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   21.754(1)
_cell_length_b                   21.836(1)
_cell_length_c                   10.390(1)
_cell_angle_alpha                90
_cell_angle_beta                 93.913(1)
_cell_angle_gamma                90
_cell_volume                     4924.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    7176
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      30.034

_exptl_crystal_description       Block
_exptl_crystal_colour            Blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_F_000             2440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.487
_shelx_estimated_absorpt_T_min   0.681
_shelx_estimated_absorpt_T_max   0.866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.726149
_exptl_absorpt_correction_T_max  1.28403
_exptl_absorpt_process_details   DENZO/SCALEPACK

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16546
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.323
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_full        27.000
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.969
_reflns_number_total             8888
_reflns_number_gt                8409
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_max     0.969
_reflns_Friedel_fraction_full    0.969

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997) & COLLECT'
_computing_data_reduction        'DENZO & COLLECT'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  ?

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0731P)²+113.1040P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.17(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8888
_refine_ls_number_parameters     698
_refine_ls_number_restraints     374
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0837
_refine_ls_wR_factor_ref         0.2180
_refine_ls_wR_factor_gt          0.2137
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_restrained_S_all      1.138
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.43119(6) 0.25018(4) 0.62925(11) 0.0325(2) Uani 1 1 d . . . . .
Cu1 Cu 0.17653(8) 0.25892(7) 0.32963(19) 0.0287(4) Uani 1 1 d . . . . .
P1 P 0.17347(18) 0.39908(17) 0.2263(5) 0.0287(8) Uani 1 1 d . . . . .
P2 P 0.1933(2) 0.11161(17) 0.2680(5) 0.0391(11) Uani 1 1 d . . . . .
O1 O 0.2447(5) 0.2922(7) 0.5627(15) 0.051(4) Uani 1 1 d . . . . .
O2 O 0.3411(6) 0.3200(5) 0.5661(18) 0.051(4) Uani 1 1 d . . . . .
O3 O 0.3152(5) 0.2302(6) 0.6375(15) 0.045(3) Uani 1 1 d . . . . .
O4 O 0.4335(7) 0.1465(7) 0.2905(19) 0.064(5) Uani 1 1 d . . . . .
O5 O 0.3826(6) 0.2008(6) 0.4203(15) 0.047(3) Uani 1 1 d . . . . .
O6 O 0.4769(6) 0.1745(6) 0.4730(17) 0.052(4) Uani 1 1 d . . . . .
O7 O 0.4808(6) 0.1062(6) 0.8772(15) 0.046(3) Uani 1 1 d . . . . .
O8 O 0.4145(4) 0.1524(6) 0.7507(14) 0.041(3) Uani 1 1 d . . . . .
O9 O 0.5059(5) 0.1873(5) 0.7729(14) 0.042(3) Uani 1 1 d . . . . .
O10 O 0.4275(8) 0.3719(6) 0.9412(16) 0.054(4) Uani 1 1 d . . . . .
O11 O 0.4604(7) 0.3453(6) 0.7572(14) 0.051(4) Uani 1 1 d . . . . .
O12 O 0.4000(6) 0.2866(6) 0.8513(15) 0.048(3) Uani 1 1 d . . . . .
O13 O 0.5496(7) 0.3408(6) 0.3890(17) 0.057(4) Uani 1 1 d . . . . .
O14 O 0.5351(5) 0.2903(5) 0.5649(13) 0.036(3) Uani 1 1 d . . . . .
O15 O 0.4567(5) 0.3189(8) 0.443(2) 0.075(6) Uani 1 1 d . . . . .
N1 N 0.1589(5) 0.3479(5) 0.3292(13) 0.025(3) Uani 1 1 d . . . . .
N2 N 0.1592(7) 0.1690(5) 0.3303(19) 0.044(4) Uani 1 1 d . . . . .
N3 N 0.1147(6) 0.2585(6) 0.4514(17) 0.032(3) Uani 1 1 d . . . . .
N4 N 0.2553(6) 0.2661(6) 0.2538(17) 0.036(4) Uani 1 1 d . . . . .
N5 N 0.2990(6) 0.2808(7) 0.5880(17) 0.041(4) Uani 1 1 d . . . . .
N6 N 0.4330(6) 0.1725(7) 0.393(2) 0.046(5) Uani 1 1 d . . . . .
N7 N 0.4690(6) 0.1469(6) 0.8060(14) 0.032(3) Uani 1 1 d . . . . .
N8 N 0.4326(7) 0.3366(7) 0.8549(18) 0.041(4) Uani 1 1 d . . . . .
N9 N 0.5166(6) 0.3182(6) 0.4652(17) 0.037(3) Uani 1 1 d . . . . .
C1 C 0.0977(7) 0.3128(7) 0.5024(17) 0.029(3) Uani 1 1 d . . . . .
C2 C 0.0551(8) 0.3132(8) 0.593(2) 0.040(4) Uani 1 1 d . . . . .
H2 H 0.0426 0.3512 0.6272 0.048 Uiso 1 1 calc R U . . .
C3 C 0.0299(9) 0.2603(10) 0.636(2) 0.052(6) Uani 1 1 d . . . . .
H3 H 0.0000 0.2607 0.6986 0.063 Uiso 1 1 calc R U . . .
C4 C 0.0499(10) 0.2057(9) 0.584(2) 0.056(6) Uani 1 1 d . . . . .
H4 H 0.0354 0.1675 0.6136 0.067 Uiso 1 1 calc R U . . .
C5 C 0.0899(8) 0.2078(7) 0.492(2) 0.042(5) Uani 1 1 d . . . . .
C6 C 0.1296(6) 0.3655(6) 0.4499(17) 0.027(3) Uani 1 1 d . . . . .
H6A H 0.1617 0.3804 0.5146 0.032 Uiso 1 1 calc R U . . .
H6B H 0.0999 0.3991 0.4311 0.032 Uiso 1 1 calc R U . . .
C7 C 0.1117(8) 0.1526(7) 0.420(2) 0.042(5) Uani 1 1 d . . . . .
H7A H 0.1290 0.1220 0.4832 0.051 Uiso 1 1 calc R U . . .
H7B H 0.0761 0.1336 0.3710 0.051 Uiso 1 1 calc R U . . .
C8 C 0.1112(8) 0.4542(7) 0.2062(18) 0.036(4) Uani 1 1 d . . . . .
C9 C 0.0613(9) 0.4405(8) 0.118(2) 0.049(5) Uani 1 1 d . . . . .
H9 H 0.0617 0.4044 0.0669 0.059 Uiso 1 1 calc R U . . .
C10 C 0.0121(10) 0.4798(10) 0.105(3) 0.062(6) Uani 1 1 d . . . . .
H10 H -0.0201 0.4718 0.0410 0.074 Uiso 1 1 calc R U . . .
C11 C 0.0080(11) 0.5293(9) 0.181(2) 0.054(6) Uani 1 1 d . . . . .
H11 H -0.0277 0.5545 0.1732 0.065 Uiso 1 1 calc R U . . .
C12 C 0.0560(13) 0.5435(9) 0.271(2) 0.069(9) Uani 1 1 d . . . . .
H12 H 0.0535 0.5796 0.3215 0.082 Uiso 1 1 calc R U . . .
C13 C 0.1097(11) 0.5046(8) 0.2890(19) 0.048(5) Uani 1 1 d . . . . .
H13 H 0.1419 0.5128 0.3531 0.057 Uiso 1 1 calc R U . . .
C14 C 0.2435(8) 0.4423(7) 0.2645(18) 0.035(4) Uani 1 1 d . . . . .
C15 C 0.2856(8) 0.4183(8) 0.361(2) 0.040(4) Uani 1 1 d . . . . .
H15 H 0.2757 0.3829 0.4082 0.048 Uiso 1 1 calc R U . . .
C16 C 0.3432(9) 0.4482(10) 0.385(2) 0.052(5) Uani 1 1 d . . . . .
H16 H 0.3724 0.4329 0.4489 0.063 Uiso 1 1 calc R U . . .
C17 C 0.3565(9) 0.4985(9) 0.315(2) 0.050(5) Uani 1 1 d . . . . .
H17 H 0.3960 0.5169 0.3283 0.060 Uiso 1 1 calc R U . . .
C18 C 0.3122(11) 0.5243(8) 0.223(3) 0.059(7) Uani 1 1 d . . . . .
H18 H 0.3213 0.5616 0.1816 0.071 Uiso 1 1 calc R U . . .
C19 C 0.2568(10) 0.4960(7) 0.194(3) 0.052(6) Uani 1 1 d . . . . .
H19 H 0.2282 0.5117 0.1291 0.062 Uiso 1 1 calc R U . . .
C20 C 0.1823(7) 0.3639(6) 0.081(2) 0.035(4) Uani 1 1 d . . . . .
C21 C 0.1367(6) 0.3196(7) 0.0355(19) 0.035(4) Uani 1 1 d . . . . .
H21 H 0.1044 0.3083 0.0880 0.042 Uiso 1 1 calc R U . . .
C22 C 0.1404(8) 0.2936(8) -0.085(2) 0.043(5) Uani 1 1 d . . . . .
H22 H 0.1121 0.2620 -0.1101 0.052 Uiso 1 1 calc R U . . .
C23 C 0.1831(9) 0.3109(8) -0.174(3) 0.052(5) Uani 1 1 d . . . . .
H23 H 0.1824 0.2946 -0.2585 0.062 Uiso 1 1 calc R U . . .
C24 C 0.2265(8) 0.3538(8) -0.127(2) 0.046(5) Uani 1 1 d . . . . .
H24 H 0.2581 0.3654 -0.1812 0.055 Uiso 1 1 calc R U . . .
C25 C 0.2258(7) 0.3798(6) -0.0090(17) 0.031(4) Uani 1 1 d . . . . .
H25 H 0.2558 0.4101 0.0149 0.037 Uiso 1 1 calc R U . . .
C26 C 0.2301(8) 0.1341(7) 0.1295(18) 0.033(3) Uani 1 1 d . . . . .
C27 C 0.2006(10) 0.1522(12) 0.017(2) 0.059(6) Uani 1 1 d . . . . .
H27 H 0.1568 0.1526 0.0101 0.070 Uiso 1 1 calc R U . . .
C28 C 0.2318(13) 0.1701(12) -0.088(3) 0.073(7) Uani 1 1 d . . . . .
H28 H 0.2097 0.1842 -0.1647 0.088 Uiso 1 1 calc R U . . .
C29 C 0.2930(12) 0.1675(10) -0.083(3) 0.072(9) Uani 1 1 d . . . . .
H29 H 0.3137 0.1768 -0.1579 0.087 Uiso 1 1 calc R U . . .
C30 C 0.3279(10) 0.1518(14) 0.030(2) 0.067(7) Uani 1 1 d . . . . .
H30 H 0.3716 0.1541 0.0364 0.080 Uiso 1 1 calc R U . . .
C31 C 0.2941(9) 0.1322(13) 0.133(3) 0.065(7) Uani 1 1 d . . . . .
H31 H 0.3160 0.1169 0.2080 0.078 Uiso 1 1 calc R U . . .
C32A C 0.2588(10) 0.0772(12) 0.381(3) 0.035(7) Uani 0.5 1 d G U P A 1
C33A C 0.2648(16) 0.1034(14) 0.503(4) 0.042(5) Uani 0.5 1 d G U P A 1
H33A H 0.2381 0.1357 0.5250 0.051 Uiso 0.5 1 calc R U P A 1
C34A C 0.310(2) 0.0823(17) 0.594(3) 0.061(7) Uani 0.5 1 d G U P A 1
H34A H 0.3139 0.1002 0.6775 0.073 Uiso 0.5 1 calc R U P A 1
C35A C 0.3488(15) 0.0350(15) 0.562(3) 0.061(10) Uani 0.5 1 d G U P A 1
H35A H 0.3796 0.0206 0.6244 0.074 Uiso 0.5 1 calc R U P A 1
C36A C 0.3428(12) 0.0089(11) 0.440(4) 0.049(8) Uani 0.5 1 d G U P A 1
H36A H 0.3695 -0.0234 0.4187 0.059 Uiso 0.5 1 calc R U P A 1
C37A C 0.2978(13) 0.0300(12) 0.350(3) 0.059(8) Uani 0.5 1 d G U P A 1
H37A H 0.2937 0.0121 0.2662 0.071 Uiso 0.5 1 calc R U P A 1
C32B C 0.2382(11) 0.0754(11) 0.374(3) 0.031(4) Uani 0.5 1 d G U P A 2
C33B C 0.2634(17) 0.1065(12) 0.482(4) 0.042(5) Uani 0.5 1 d G U P A 2
H33B H 0.2480 0.1457 0.5030 0.051 Uiso 0.5 1 calc R U P A 2
C34B C 0.311(2) 0.0803(17) 0.559(4) 0.061(7) Uani 0.5 1 d G U P A 2
H34B H 0.3282 0.1015 0.6329 0.073 Uiso 0.5 1 calc R U P A 2
C35B C 0.3336(15) 0.0229(16) 0.529(3) 0.059(10) Uani 0.5 1 d G U P A 2
H35B H 0.3662 0.0050 0.5812 0.071 Uiso 0.5 1 calc R U P A 2
C36B C 0.3084(13) -0.0082(11) 0.421(3) 0.060(9) Uani 0.5 1 d G U P A 2
H36B H 0.3238 -0.0474 0.3997 0.072 Uiso 0.5 1 calc R U P A 2
C37B C 0.2608(12) 0.0180(12) 0.344(3) 0.046(8) Uani 0.5 1 d G U P A 2
H37B H 0.2436 -0.0033 0.2699 0.056 Uiso 0.5 1 calc R U P A 2
C38A C 0.1446(8) 0.0526(8) 0.230(3) 0.031(4) Uani 0.5 1 d G U P A 1
C39A C 0.0875(9) 0.0710(7) 0.175(3) 0.034(6) Uani 0.5 1 d G U P A 1
H39A H 0.0793 0.1132 0.1596 0.041 Uiso 0.5 1 calc R U P A 1
C40A C 0.0424(8) 0.0276(10) 0.142(3) 0.047(7) Uani 0.5 1 d G U P A 1
H40A H 0.0034 0.0401 0.1046 0.056 Uiso 0.5 1 calc R U P A 1
C41A C 0.0543(10) -0.0342(9) 0.164(3) 0.046(9) Uani 0.5 1 d G U P A 1
H41A H 0.0235 -0.0639 0.1421 0.055 Uiso 0.5 1 calc R U P A 1
C42A C 0.1114(10) -0.0525(7) 0.219(3) 0.038(7) Uani 0.5 1 d G U P A 1
H42A H 0.1196 -0.0947 0.2347 0.046 Uiso 0.5 1 calc R U P A 1
C43A C 0.1565(8) -0.0091(9) 0.252(2) 0.046(8) Uani 0.5 1 d G U P A 1
H43A H 0.1955 -0.0217 0.2898 0.055 Uiso 0.5 1 calc R U P A 1
C38B C 0.1289(10) 0.0547(9) 0.208(2) 0.031(4) Uani 0.5 1 d G U P A 2
C39B C 0.1029(11) 0.0543(10) 0.082(2) 0.042(7) Uani 0.5 1 d G U P A 2
H39B H 0.1179 0.0813 0.0199 0.050 Uiso 0.5 1 calc R U P A 2
C40B C 0.0549(12) 0.0143(12) 0.047(2) 0.052(8) Uani 0.5 1 d G U P A 2
H40B H 0.0371 0.0141 -0.0390 0.062 Uiso 0.5 1 calc R U P A 2
C41B C 0.0329(11) -0.0252(11) 0.138(3) 0.045(8) Uani 0.5 1 d G U P A 2
H41B H 0.0000 -0.0526 0.1142 0.054 Uiso 0.5 1 calc R U P A 2
C42B C 0.0588(12) -0.0249(10) 0.264(2) 0.051(8) Uani 0.5 1 d G U P A 2
H42B H 0.0438 -0.0519 0.3263 0.062 Uiso 0.5 1 calc R U P A 2
C43B C 0.1068(11) 0.0151(10) 0.2991(19) 0.038(6) Uani 0.5 1 d G U P A 2
H43B H 0.1246 0.0154 0.3852 0.045 Uiso 0.5 1 calc R U P A 2
C44 C 0.3012(9) 0.2766(8) 0.214(2) 0.042(4) Uani 1 1 d . . . . .
C45 C 0.3615(9) 0.2959(13) 0.185(3) 0.073(8) Uani 1 1 d . . . . .
H45A H 0.3715 0.3346 0.2291 0.110 Uiso 1 1 calc R U . . .
H45B H 0.3628 0.3017 0.0914 0.110 Uiso 1 1 calc R U . . .
H45C H 0.3916 0.2646 0.2139 0.110 Uiso 1 1 calc R U . . .


_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
Ce1 O8 2.519(13) . ?
Ce1 O11 2.523(14) . ?
Ce1 O2 2.534(12) . ?
Ce1 O9 2.535(13) . ?
Ce1 O15 2.541(18) . ?
Ce1 O14 2.556(11) . ?
Ce1 O6 2.564(14) . ?
Ce1 O3 2.568(12) . ?
Ce1 O12 2.575(14) . ?
Ce1 O5 2.585(15) . ?
Ce1 N5 2.954(12) . ?
Ce1 N6 2.986(19) . ?
Cu1 N3 1.909(15) . ?
Cu1 N4 1.940(13) . ?
Cu1 N1 1.980(11) . ?
Cu1 N2 1.999(12) . ?
Cu1 O1 2.846(16) . ?
P1 N1 1.594(12) . ?
P1 C20 1.72(2) . ?
P1 C14 1.813(16) . ?
P1 C8 1.814(17) . ?
P2 N2 1.613(13) . ?
P2 C32B 1.63(3) . ?
P2 C38A 1.697(15) . ?
P2 C26 1.764(18) . ?
P2 C32A 1.94(3) . ?
P2 C38B 1.943(18) . ?
O1 N5 1.219(17) . ?
O2 N5 1.285(18) . ?
O3 N5 1.259(19) . ?
O4 N6 1.21(2) . ?
O5 N6 1.306(17) . ?
O6 N6 1.22(2) . ?
O7 N7 1.173(18) . ?
O8 N7 1.287(17) . ?
O9 N7 1.256(17) . ?
O10 N8 1.19(2) . ?
O11 N8 1.23(2) . ?
O12 N8 1.300(19) . ?
O13 N9 1.21(2) . ?
O14 N9 1.24(2) . ?
O15 N9 1.307(18) . ?
N1 C6 1.494(19) . ?
N2 C7 1.48(2) . ?
N3 C5 1.31(2) . ?
N3 C1 1.360(18) . ?
N4 C44 1.13(2) . ?
C1 C2 1.37(2) . ?
C1 C6 1.47(2) . ?
C2 C3 1.37(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.39(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.34(3) . ?
C4 H4 0.9500 . ?
C5 C7 1.51(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C13 1.40(2) . ?
C8 C9 1.41(3) . ?
C9 C10 1.37(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.34(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.39(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.45(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.41(3) . ?
C14 C19 1.42(2) . ?
C15 C16 1.42(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.36(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.43(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.37(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C25 1.42(2) . ?
C20 C21 1.44(2) . ?
C21 C22 1.39(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.40(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.39(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.35(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.35(3) . ?
C26 C31 1.39(2) . ?
C27 C28 1.38(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.33(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.39(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.41(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32A C33A 1.3900 . ?
C32A C37A 1.3900 . ?
C33A C34A 1.3900 . ?
C33A H33A 0.9500 . ?
C34A C35A 1.3900 . ?
C34A H34A 0.9500 . ?
C35A C36A 1.3900 . ?
C35A H35A 0.9500 . ?
C36A C37A 1.3900 . ?
C36A H36A 0.9500 . ?
C37A H37A 0.9500 . ?
C32B C33B 1.3900 . ?
C32B C37B 1.3900 . ?
C33B C34B 1.3900 . ?
C33B H33B 0.9500 . ?
C34B C35B 1.3900 . ?
C34B H34B 0.9500 . ?
C35B C36B 1.3900 . ?
C35B H35B 0.9500 . ?
C36B C37B 1.3900 . ?
C36B H36B 0.9500 . ?
C37B H37B 0.9500 . ?
C38A C39A 1.3900 . ?
C38A C43A 1.3900 . ?
C39A C40A 1.3900 . ?
C39A H39A 0.9500 . ?
C40A C41A 1.3900 . ?
C40A H40A 0.9500 . ?
C41A C42A 1.3900 . ?
C41A H41A 0.9500 . ?
C42A C43A 1.3900 . ?
C42A H42A 0.9500 . ?
C43A H43A 0.9500 . ?
C38B C39B 1.3900 . ?
C38B C43B 1.3900 . ?
C39B C40B 1.3900 . ?
C39B H39B 0.9500 . ?
C40B C41B 1.3900 . ?
C40B H40B 0.9500 . ?
C41B C42B 1.3900 . ?
C41B H41B 0.9500 . ?
C42B C43B 1.3900 . ?
C42B H42B 0.9500 . ?
C43B H43B 0.9500 . ?
C44 C45 1.43(2) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 Ce1 O11 118.2(5) . . ?
O8 Ce1 O2 120.3(4) . . ?
O11 Ce1 O2 78.7(5) . . ?
O8 Ce1 O9 49.8(3) . . ?
O11 Ce1 O9 90.4(5) . . ?
O2 Ce1 O9 158.7(5) . . ?
O8 Ce1 O15 158.2(5) . . ?
O11 Ce1 O15 81.7(6) . . ?
O2 Ce1 O15 69.7(4) . . ?
O9 Ce1 O15 127.1(4) . . ?
O8 Ce1 O14 125.6(3) . . ?
O11 Ce1 O14 70.1(4) . . ?
O2 Ce1 O14 114.1(4) . . ?
O9 Ce1 O14 78.3(4) . . ?
O15 Ce1 O14 49.8(4) . . ?
O8 Ce1 O6 81.2(5) . . ?
O11 Ce1 O6 140.3(5) . . ?
O2 Ce1 O6 123.4(5) . . ?
O9 Ce1 O6 76.3(5) . . ?
O15 Ce1 O6 77.5(6) . . ?
O14 Ce1 O6 70.6(4) . . ?
O8 Ce1 O3 70.4(3) . . ?
O11 Ce1 O3 109.6(5) . . ?
O2 Ce1 O3 50.7(4) . . ?
O9 Ce1 O3 118.7(4) . . ?
O15 Ce1 O3 113.1(4) . . ?
O14 Ce1 O3 162.9(4) . . ?
O6 Ce1 O3 109.6(5) . . ?
O8 Ce1 O12 76.0(5) . . ?
O11 Ce1 O12 49.2(4) . . ?
O2 Ce1 O12 78.4(5) . . ?
O9 Ce1 O12 80.6(5) . . ?
O15 Ce1 O12 125.8(6) . . ?
O14 Ce1 O12 114.8(4) . . ?
O6 Ce1 O12 154.7(5) . . ?
O3 Ce1 O12 72.7(5) . . ?
O8 Ce1 O5 90.1(5) . . ?
O11 Ce1 O5 149.3(5) . . ?
O2 Ce1 O5 76.6(5) . . ?
O9 Ce1 O5 118.5(4) . . ?
O15 Ce1 O5 72.8(6) . . ?
O14 Ce1 O5 104.0(4) . . ?
O6 Ce1 O5 49.7(4) . . ?
O3 Ce1 O5 67.1(5) . . ?
O12 Ce1 O5 139.8(4) . . ?
O8 Ce1 N5 95.3(4) . . ?
O11 Ce1 N5 95.6(5) . . ?
O2 Ce1 N5 25.6(4) . . ?
O9 Ce1 N5 141.9(4) . . ?
O15 Ce1 N5 91.0(4) . . ?
O14 Ce1 N5 138.9(4) . . ?
O6 Ce1 N5 118.0(5) . . ?
O3 Ce1 N5 25.1(4) . . ?
O12 Ce1 N5 75.3(5) . . ?
O5 Ce1 N5 68.5(4) . . ?
O8 Ce1 N6 86.6(5) . . ?
O11 Ce1 N6 152.1(4) . . ?
O2 Ce1 N6 100.5(5) . . ?
O9 Ce1 N6 97.6(5) . . ?
O15 Ce1 N6 72.1(6) . . ?
O14 Ce1 N6 85.3(4) . . ?
O6 Ce1 N6 24.0(4) . . ?
O3 Ce1 N6 89.9(4) . . ?
O12 Ce1 N6 158.6(4) . . ?
O5 Ce1 N6 25.9(4) . . ?
N5 Ce1 N6 94.4(5) . . ?
N3 Cu1 N4 162.1(7) . . ?
N3 Cu1 N1 82.0(5) . . ?
N4 Cu1 N1 95.5(5) . . ?
N3 Cu1 N2 81.5(6) . . ?
N4 Cu1 N2 104.6(6) . . ?
N1 Cu1 N2 158.0(6) . . ?
N3 Cu1 O1 77.7(5) . . ?
N4 Cu1 O1 84.4(6) . . ?
N1 Cu1 O1 80.8(5) . . ?
N2 Cu1 O1 109.6(6) . . ?
N1 P1 C20 108.4(7) . . ?
N1 P1 C14 114.9(8) . . ?
C20 P1 C14 106.5(7) . . ?
N1 P1 C8 111.2(7) . . ?
C20 P1 C8 108.8(9) . . ?
C14 P1 C8 106.8(8) . . ?
N2 P2 C32B 112.1(13) . . ?
N2 P2 C38A 112.7(9) . . ?
N2 P2 C26 111.0(8) . . ?
C32B P2 C26 113.7(11) . . ?
C38A P2 C26 109.4(11) . . ?
N2 P2 C32A 113.3(12) . . ?
C38A P2 C32A 105.6(11) . . ?
C26 P2 C32A 104.3(10) . . ?
N2 P2 C38B 106.6(9) . . ?
C32B P2 C38B 107.0(12) . . ?
C26 P2 C38B 105.9(9) . . ?
N5 O1 Cu1 124.9(13) . . ?
N5 O2 Ce1 95.8(9) . . ?
N5 O3 Ce1 94.9(9) . . ?
N6 O5 Ce1 94.5(12) . . ?
N6 O6 Ce1 97.7(10) . . ?
N7 O8 Ce1 98.2(9) . . ?
N7 O9 Ce1 98.3(9) . . ?
N8 O11 Ce1 100.8(11) . . ?
N8 O12 Ce1 96.2(11) . . ?
N9 O14 Ce1 98.3(9) . . ?
N9 O15 Ce1 97.2(12) . . ?
C6 N1 P1 119.9(9) . . ?
C6 N1 Cu1 110.1(8) . . ?
P1 N1 Cu1 129.9(7) . . ?
C7 N2 P2 115.1(10) . . ?
C7 N2 Cu1 112.3(10) . . ?
P2 N2 Cu1 132.0(8) . . ?
C5 N3 C1 118.7(16) . . ?
C5 N3 Cu1 122.8(12) . . ?
C1 N3 Cu1 118.4(11) . . ?
C44 N4 Cu1 172.7(15) . . ?
O1 N5 O3 120.5(15) . . ?
O1 N5 O2 121.2(15) . . ?
O3 N5 O2 118.3(13) . . ?
O1 N5 Ce1 175.8(14) . . ?
O3 N5 Ce1 60.0(7) . . ?
O2 N5 Ce1 58.6(7) . . ?
O4 N6 O6 124.2(15) . . ?
O4 N6 O5 118.2(19) . . ?
O6 N6 O5 117.7(18) . . ?
O4 N6 Ce1 173.4(14) . . ?
O6 N6 Ce1 58.3(10) . . ?
O5 N6 Ce1 59.7(10) . . ?
O7 N7 O9 126.0(15) . . ?
O7 N7 O8 120.5(14) . . ?
O9 N7 O8 113.5(13) . . ?
O7 N7 Ce1 176.6(11) . . ?
O9 N7 Ce1 57.1(8) . . ?
O8 N7 Ce1 56.6(8) . . ?
O10 N8 O11 126.6(17) . . ?
O10 N8 O12 119.0(18) . . ?
O11 N8 O12 113.8(16) . . ?
O10 N8 Ce1 173.9(13) . . ?
O11 N8 Ce1 55.5(9) . . ?
O12 N8 Ce1 58.3(9) . . ?
O13 N9 O14 124.9(15) . . ?
O13 N9 O15 120.5(18) . . ?
O14 N9 O15 114.6(15) . . ?
O13 N9 Ce1 172.9(13) . . ?
O14 N9 Ce1 57.5(7) . . ?
O15 N9 Ce1 57.2(10) . . ?
N3 C1 C2 119.3(15) . . ?
N3 C1 C6 113.0(14) . . ?
C2 C1 C6 127.8(14) . . ?
C3 C2 C1 121.7(16) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C2 C3 C4 117.0(16) . . ?
C2 C3 H3 121.5 . . ?
C4 C3 H3 121.5 . . ?
C5 C4 C3 119.0(17) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
N3 C5 C4 124.1(17) . . ?
N3 C5 C7 111.3(16) . . ?
C4 C5 C7 124.5(15) . . ?
C1 C6 N1 110.5(12) . . ?
C1 C6 H6A 109.6 . . ?
N1 C6 H6A 109.6 . . ?
C1 C6 H6B 109.6 . . ?
N1 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
N2 C7 C5 111.9(13) . . ?
N2 C7 H7A 109.2 . . ?
C5 C7 H7A 109.2 . . ?
N2 C7 H7B 109.2 . . ?
C5 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C13 C8 C9 121.4(16) . . ?
C13 C8 P1 120.0(16) . . ?
C9 C8 P1 118.1(13) . . ?
C10 C9 C8 119.4(19) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C11 C10 C9 122(2) . . ?
C11 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
C10 C11 C12 119.9(18) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C13 121.4(18) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C8 C13 C12 116(2) . . ?
C8 C13 H13 122.1 . . ?
C12 C13 H13 122.1 . . ?
C15 C14 C19 121.7(17) . . ?
C15 C14 P1 117.3(12) . . ?
C19 C14 P1 120.9(15) . . ?
C14 C15 C16 118.5(17) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 H15 120.8 . . ?
C17 C16 C15 119.8(19) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 121.2(17) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C19 C18 C17 121.0(18) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C14 118(2) . . ?
C18 C19 H19 121.2 . . ?
C14 C19 H19 121.2 . . ?
C25 C20 C21 115.2(17) . . ?
C25 C20 P1 126.1(12) . . ?
C21 C20 P1 118.1(12) . . ?
C22 C21 C20 119.2(15) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C21 C22 C23 124.5(17) . . ?
C21 C22 H22 117.8 . . ?
C23 C22 H22 117.8 . . ?
C24 C23 C22 115(2) . . ?
C24 C23 H23 122.6 . . ?
C22 C23 H23 122.6 . . ?
C25 C24 C23 123.0(17) . . ?
C25 C24 H24 118.5 . . ?
C23 C24 H24 118.5 . . ?
C24 C25 C20 123.0(15) . . ?
C24 C25 H25 118.5 . . ?
C20 C25 H25 118.5 . . ?
C27 C26 C31 116.4(18) . . ?
C27 C26 P2 124.8(14) . . ?
C31 C26 P2 118.8(15) . . ?
C26 C27 C28 122(2) . . ?
C26 C27 H27 118.8 . . ?
C28 C27 H27 118.8 . . ?
C29 C28 C27 120(3) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 122(2) . . ?
C28 C29 H29 118.8 . . ?
C30 C29 H29 118.8 . . ?
C29 C30 C31 115(2) . . ?
C29 C30 H30 122.3 . . ?
C31 C30 H30 122.3 . . ?
C26 C31 C30 123(2) . . ?
C26 C31 H31 118.4 . . ?
C30 C31 H31 118.4 . . ?
C33A C32A C37A 120.0 . . ?
C33A C32A P2 114.5(18) . . ?
C37A C32A P2 125.5(18) . . ?
C32A C33A C34A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C33A C34A C35A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C34A C35A C36A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C37A C36A C35A 120.0 . . ?
C37A C36A H36A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C36A C37A C32A 120.0 . . ?
C36A C37A H37A 120.0 . . ?
C32A C37A H37A 120.0 . . ?
C33B C32B C37B 120.0 . . ?
C33B C32B P2 119.6(18) . . ?
C37B C32B P2 119.1(19) . . ?
C34B C33B C32B 120.0 . . ?
C34B C33B H33B 120.0 . . ?
C32B C33B H33B 120.0 . . ?
C33B C34B C35B 120.0 . . ?
C33B C34B H34B 120.0 . . ?
C35B C34B H34B 120.0 . . ?
C36B C35B C34B 120.0 . . ?
C36B C35B H35B 120.0 . . ?
C34B C35B H35B 120.0 . . ?
C35B C36B C37B 120.0 . . ?
C35B C36B H36B 120.0 . . ?
C37B C36B H36B 120.0 . . ?
C36B C37B C32B 120.0 . . ?
C36B C37B H37B 120.0 . . ?
C32B C37B H37B 120.0 . . ?
C39A C38A C43A 120.0 . . ?
C39A C38A P2 113.8(12) . . ?
C43A C38A P2 126.2(12) . . ?
C40A C39A C38A 120.0 . . ?
C40A C39A H39A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C39A C40A C41A 120.0 . . ?
C39A C40A H40A 120.0 . . ?
C41A C40A H40A 120.0 . . ?
C42A C41A C40A 120.0 . . ?
C42A C41A H41A 120.0 . . ?
C40A C41A H41A 120.0 . . ?
C41A C42A C43A 120.0 . . ?
C41A C42A H42A 120.0 . . ?
C43A C42A H42A 120.0 . . ?
C42A C43A C38A 120.0 . . ?
C42A C43A H43A 120.0 . . ?
C38A C43A H43A 120.0 . . ?
C39B C38B C43B 120.0 . . ?
C39B C38B P2 122.9(13) . . ?
C43B C38B P2 117.0(13) . . ?
C40B C39B C38B 120.0 . . ?
C40B C39B H39B 120.0 . . ?
C38B C39B H39B 120.0 . . ?
C39B C40B C41B 120.0 . . ?
C39B C40B H40B 120.0 . . ?
C41B C40B H40B 120.0 . . ?
C40B C41B C42B 120.0 . . ?
C40B C41B H41B 120.0 . . ?
C42B C41B H41B 120.0 . . ?
C43B C42B C41B 120.0 . . ?
C43B C42B H42B 120.0 . . ?
C41B C42B H42B 120.0 . . ?
C42B C43B C38B 120.0 . . ?
C42B C43B H43B 120.0 . . ?
C38B C43B H43B 120.0 . . ?
N4 C44 C45 169(3) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?

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
C20 P1 N1 C6 -160.5(11) . . . . ?
C14 P1 N1 C6 80.6(12) . . . . ?
C8 P1 N1 C6 -40.8(14) . . . . ?
C20 P1 N1 Cu1 22.3(12) . . . . ?
C14 P1 N1 Cu1 -96.6(11) . . . . ?
C8 P1 N1 Cu1 141.9(10) . . . . ?
C32B P2 N2 C7 -69.7(18) . . . . ?
C38A P2 N2 C7 39(2) . . . . ?
C26 P2 N2 C7 162.0(15) . . . . ?
C32A P2 N2 C7 -81.1(17) . . . . ?
C38B P2 N2 C7 47.1(18) . . . . ?
C32B P2 N2 Cu1 100.3(17) . . . . ?
C38A P2 N2 Cu1 -151.2(14) . . . . ?
C26 P2 N2 Cu1 -28.1(18) . . . . ?
C32A P2 N2 Cu1 88.9(17) . . . . ?
C38B P2 N2 Cu1 -143.0(14) . . . . ?
Cu1 O1 N5 O3 -86(2) . . . . ?
Cu1 O1 N5 O2 95(2) . . . . ?
Ce1 O3 N5 O1 175.2(16) . . . . ?
Ce1 O3 N5 O2 -5.5(19) . . . . ?
Ce1 O2 N5 O1 -175.1(17) . . . . ?
Ce1 O2 N5 O3 5.6(19) . . . . ?
Ce1 O6 N6 O4 172.8(17) . . . . ?
Ce1 O6 N6 O5 -6.7(16) . . . . ?
Ce1 O5 N6 O4 -172.9(15) . . . . ?
Ce1 O5 N6 O6 6.6(16) . . . . ?
Ce1 O9 N7 O7 -178.2(16) . . . . ?
Ce1 O9 N7 O8 3.8(15) . . . . ?
Ce1 O8 N7 O7 178.0(14) . . . . ?
Ce1 O8 N7 O9 -3.8(15) . . . . ?
Ce1 O11 N8 O10 -173.0(17) . . . . ?
Ce1 O11 N8 O12 -2.1(17) . . . . ?
Ce1 O12 N8 O10 173.7(15) . . . . ?
Ce1 O12 N8 O11 2.1(16) . . . . ?
Ce1 O14 N9 O13 -171.9(16) . . . . ?
Ce1 O14 N9 O15 4.5(17) . . . . ?
Ce1 O15 N9 O13 172.1(14) . . . . ?
Ce1 O15 N9 O14 -4.5(17) . . . . ?
C5 N3 C1 C2 -1(3) . . . . ?
Cu1 N3 C1 C2 -177.7(13) . . . . ?
C5 N3 C1 C6 179.0(16) . . . . ?
Cu1 N3 C1 C6 2(2) . . . . ?
N3 C1 C2 C3 1(3) . . . . ?
C6 C1 C2 C3 -178.4(19) . . . . ?
C1 C2 C3 C4 0(3) . . . . ?
C2 C3 C4 C5 -3(4) . . . . ?
C1 N3 C5 C4 -2(3) . . . . ?
Cu1 N3 C5 C4 174.9(19) . . . . ?
C1 N3 C5 C7 177.2(17) . . . . ?
Cu1 N3 C5 C7 -6(2) . . . . ?
C3 C4 C5 N3 4(4) . . . . ?
C3 C4 C5 C7 -175(2) . . . . ?
N3 C1 C6 N1 16(2) . . . . ?
C2 C1 C6 N1 -164.4(17) . . . . ?
P1 N1 C6 C1 156.6(11) . . . . ?
Cu1 N1 C6 C1 -25.6(15) . . . . ?
P2 N2 C7 C5 170.0(15) . . . . ?
Cu1 N2 C7 C5 -2(2) . . . . ?
N3 C5 C7 N2 5(3) . . . . ?
C4 C5 C7 N2 -176(2) . . . . ?
N1 P1 C8 C13 86.0(15) . . . . ?
C20 P1 C8 C13 -154.6(14) . . . . ?
C14 P1 C8 C13 -40.0(16) . . . . ?
N1 P1 C8 C9 -85.8(16) . . . . ?
C20 P1 C8 C9 33.6(17) . . . . ?
C14 P1 C8 C9 148.2(15) . . . . ?
C13 C8 C9 C10 5(3) . . . . ?
P1 C8 C9 C10 176.7(18) . . . . ?
C8 C9 C10 C11 -4(4) . . . . ?
C9 C10 C11 C12 3(4) . . . . ?
C10 C11 C12 C13 -3(4) . . . . ?
C9 C8 C13 C12 -4(3) . . . . ?
P1 C8 C13 C12 -175.8(13) . . . . ?
C11 C12 C13 C8 3(3) . . . . ?
N1 P1 C14 C15 15.0(16) . . . . ?
C20 P1 C14 C15 -105.0(14) . . . . ?
C8 P1 C14 C15 138.8(14) . . . . ?
N1 P1 C14 C19 -169.0(14) . . . . ?
C20 P1 C14 C19 71.0(16) . . . . ?
C8 P1 C14 C19 -45.2(17) . . . . ?
C19 C14 C15 C16 -1(3) . . . . ?
P1 C14 C15 C16 174.5(15) . . . . ?
C14 C15 C16 C17 0(3) . . . . ?
C15 C16 C17 C18 4(3) . . . . ?
C16 C17 C18 C19 -6(3) . . . . ?
C17 C18 C19 C14 4(3) . . . . ?
C15 C14 C19 C18 0(3) . . . . ?
P1 C14 C19 C18 -176.2(15) . . . . ?
N1 P1 C20 C25 -141.5(14) . . . . ?
C14 P1 C20 C25 -17.5(17) . . . . ?
C8 P1 C20 C25 97.4(16) . . . . ?
N1 P1 C20 C21 47.5(15) . . . . ?
C14 P1 C20 C21 171.6(13) . . . . ?
C8 P1 C20 C21 -73.5(15) . . . . ?
C25 C20 C21 C22 4(2) . . . . ?
P1 C20 C21 C22 175.7(15) . . . . ?
C20 C21 C22 C23 -5(3) . . . . ?
C21 C22 C23 C24 5(3) . . . . ?
C22 C23 C24 C25 -4(3) . . . . ?
C23 C24 C25 C20 3(3) . . . . ?
C21 C20 C25 C24 -3(2) . . . . ?
P1 C20 C25 C24 -173.7(15) . . . . ?
N2 P2 C26 C27 -68(2) . . . . ?
C32B P2 C26 C27 165(2) . . . . ?
C38A P2 C26 C27 57(2) . . . . ?
C32A P2 C26 C27 169.7(19) . . . . ?
C38B P2 C26 C27 47(2) . . . . ?
N2 P2 C26 C31 113.6(18) . . . . ?
C32B P2 C26 C31 -14(2) . . . . ?
C38A P2 C26 C31 -121.4(19) . . . . ?
C32A P2 C26 C31 -9(2) . . . . ?
C38B P2 C26 C31 -131.1(18) . . . . ?
C31 C26 C27 C28 -2(3) . . . . ?
P2 C26 C27 C28 179.2(19) . . . . ?
C26 C27 C28 C29 3(4) . . . . ?
C27 C28 C29 C30 -5(4) . . . . ?
C28 C29 C30 C31 7(4) . . . . ?
C27 C26 C31 C30 4(4) . . . . ?
P2 C26 C31 C30 -177(2) . . . . ?
C29 C30 C31 C26 -7(4) . . . . ?
C37A C32A C33A C34A 0.0 . . . . ?
P2 C32A C33A C34A 179.5(16) . . . . ?
C32A C33A C34A C35A 0.0 . . . . ?
C33A C34A C35A C36A 0.0 . . . . ?
C34A C35A C36A C37A 0.0 . . . . ?
C35A C36A C37A C32A 0.0 . . . . ?
C33A C32A C37A C36A 0.0 . . . . ?
P2 C32A C37A C36A -179.4(18) . . . . ?
N2 P2 C32B C33B -26(2) . . . . ?
C38A P2 C32B C33B -144.4(18) . . . . ?
C26 P2 C32B C33B 100.6(19) . . . . ?
C32A P2 C32B C33B 73(9) . . . . ?
C38B P2 C32B C33B -142.8(18) . . . . ?
N2 P2 C32B C37B 166.7(15) . . . . ?
C38A P2 C32B C37B 48.5(18) . . . . ?
C26 P2 C32B C37B -66.5(18) . . . . ?
C32A P2 C32B C37B -94(9) . . . . ?
C38B P2 C32B C37B 50.2(19) . . . . ?
C37B C32B C33B C34B 0.0 . . . . ?
P2 C32B C33B C34B -167(2) . . . . ?
C32B C33B C34B C35B 0.0 . . . . ?
C33B C34B C35B C36B 0.0 . . . . ?
C34B C35B C36B C37B 0.0 . . . . ?
C35B C36B C37B C32B 0.0 . . . . ?
C33B C32B C37B C36B 0.0 . . . . ?
P2 C32B C37B C36B 167(2) . . . . ?
N2 P2 C38A C39A 41.1(16) . . . . ?
C32B P2 C38A C39A 158.7(16) . . . . ?
C26 P2 C38A C39A -82.9(14) . . . . ?
C32A P2 C38A C39A 165.4(14) . . . . ?
C38B P2 C38A C39A -12(7) . . . . ?
N2 P2 C38A C43A -137.0(15) . . . . ?
C32B P2 C38A C43A -19.3(18) . . . . ?
C26 P2 C38A C43A 99.0(16) . . . . ?
C32A P2 C38A C43A -13(2) . . . . ?
C38B P2 C38A C43A 170(9) . . . . ?
C43A C38A C39A C40A 0.0 . . . . ?
P2 C38A C39A C40A -178.2(19) . . . . ?
C38A C39A C40A C41A 0.0 . . . . ?
C39A C40A C41A C42A 0.0 . . . . ?
C40A C41A C42A C43A 0.0 . . . . ?
C41A C42A C43A C38A 0.0 . . . . ?
C39A C38A C43A C42A 0.0 . . . . ?
P2 C38A C43A C42A 178(2) . . . . ?
C43B C38B C39B C40B 0.0 . . . . ?
P2 C38B C39B C40B -176.8(19) . . . . ?
C38B C39B C40B C41B 0.0 . . . . ?
C39B C40B C41B C42B 0.0 . . . . ?
C40B C41B C42B C43B 0.0 . . . . ?
C41B C42B C43B C38B 0.0 . . . . ?
C39B C38B C43B C42B 0.0 . . . . ?
P2 C38B C43B C42B 177.0(18) . . . . ?

_refine_diff_density_max         2.223
_refine_diff_density_min         -1.779
_refine_diff_density_rms         0.199

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 996866'
