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

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
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#  data retrieval see:
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data_5

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H32 Cu2 I2 N2 P2'
_chemical_formula_sum            'C42 H32 Cu2 I2 N2 P2'
_chemical_formula_weight         1007.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c
_symmetry_space_group_name_Hall  -C2yc

loop_
_symmetry_equiv_pos_as_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'
'-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                   38.973(8)
_cell_length_b                   11.992(2)
_cell_length_c                   17.704(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.94(3)
_cell_angle_gamma                90.00
_cell_volume                     7956(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    6623
_cell_measurement_theta_min      2.3543
_cell_measurement_theta_max      27.5085

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3936
_exptl_absorpt_coefficient_mu    2.733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6524
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24077
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.78
_diffrn_reflns_theta_max         27.52
_reflns_number_total             8968
_reflns_number_gt                7881
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8968
_refine_ls_number_parameters     452
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0761
_refine_ls_wR_factor_gt          0.0743
_refine_ls_goodness_of_fit_ref   1.358
_refine_ls_restrained_S_all      1.358
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.125333(9) 0.76981(3) 0.28437(2) 0.03207(9) Uani 1 1 d . . .
Cu2 Cu 0.090064(9) 0.85293(3) 0.14753(2) 0.03037(8) Uani 1 1 d . . .
I1 I 0.055706(5) 0.740228(14) 0.230638(11) 0.03205(6) Uani 1 1 d . . .
I2 I 0.140152(5) 0.971619(15) 0.246776(13) 0.04132(7) Uani 1 1 d . . .
P1 P 0.16719(2) 0.63929(6) 0.29542(5) 0.03526(17) Uani 1 1 d . . .
P2 P 0.096482(19) 0.78139(6) 0.03562(4) 0.02929(15) Uani 1 1 d . . .
N1 N 0.13691(6) 0.76077(18) 0.40785(15) 0.0353(6) Uani 1 1 d . . .
N2 N 0.06095(6) 0.98276(17) 0.07821(13) 0.0289(5) Uani 1 1 d . . .
C1 C 0.11941(8) 0.8161(3) 0.44923(18) 0.0418(7) Uani 1 1 d . . .
H1 H 0.0983 0.8513 0.4225 0.050 Uiso 1 1 calc R . .
C2 C 0.13043(9) 0.8255(3) 0.5311(2) 0.0570(9) Uani 1 1 d . . .
H2 H 0.1166 0.8637 0.5579 0.068 Uiso 1 1 calc R . .
C3 C 0.16166(10) 0.7775(3) 0.5702(2) 0.0653(11) Uani 1 1 d . . .
H3 H 0.1702 0.7854 0.6244 0.078 Uiso 1 1 calc R . .
C4 C 0.18138(10) 0.7154(3) 0.5286(2) 0.0583(10) Uani 1 1 d . . .
C5 C 0.21427(12) 0.6630(4) 0.5659(3) 0.0926(16) Uani 1 1 d . . .
H5 H 0.2234 0.6668 0.6202 0.111 Uiso 1 1 calc R . .
C6 C 0.23234(12) 0.6080(4) 0.5229(3) 0.0921(16) Uani 1 1 d . . .
H6 H 0.2543 0.5762 0.5480 0.111 Uiso 1 1 calc R . .
C7 C 0.21885(9) 0.5972(4) 0.4406(2) 0.0666(11) Uani 1 1 d . . .
H7 H 0.2316 0.5568 0.4125 0.080 Uiso 1 1 calc R . .
C8 C 0.18680(8) 0.6463(2) 0.40152(19) 0.0423(7) Uani 1 1 d . . .
C9 C 0.16815(8) 0.7078(3) 0.44703(18) 0.0402(7) Uani 1 1 d . . .
C10 C 0.15001(8) 0.4981(2) 0.2740(2) 0.0387(7) Uani 1 1 d . . .
C11 C 0.12540(10) 0.4823(3) 0.2030(3) 0.0579(10) Uani 1 1 d . . .
H11 H 0.1181 0.5432 0.1700 0.069 Uiso 1 1 calc R . .
C12 C 0.11092(12) 0.3780(3) 0.1788(3) 0.0778(13) Uani 1 1 d . . .
H12 H 0.0947 0.3684 0.1299 0.093 Uiso 1 1 calc R . .
C13 C 0.12147(11) 0.2880(3) 0.2303(3) 0.0699(13) Uani 1 1 d . . .
H13 H 0.1119 0.2177 0.2157 0.084 Uiso 1 1 calc R . .
C14 C 0.14563(10) 0.3023(3) 0.3017(3) 0.0578(10) Uani 1 1 d . . .
H14 H 0.1521 0.2417 0.3354 0.069 Uiso 1 1 calc R . .
C15 C 0.16071(9) 0.4065(3) 0.3248(2) 0.0499(9) Uani 1 1 d . . .
H15 H 0.1776 0.4153 0.3731 0.060 Uiso 1 1 calc R . .
C16 C 0.20689(8) 0.6424(2) 0.25981(18) 0.0386(7) Uani 1 1 d . . .
C17 C 0.21979(10) 0.7418(3) 0.2430(3) 0.0629(12) Uani 1 1 d . . .
H17 H 0.2075 0.8068 0.2477 0.075 Uiso 1 1 calc R . .
C18 C 0.25033(12) 0.7492(3) 0.2194(3) 0.0832(16) Uani 1 1 d . . .
H18 H 0.2583 0.8185 0.2076 0.100 Uiso 1 1 calc R . .
C19 C 0.26941(9) 0.6547(3) 0.2128(2) 0.0543(9) Uani 1 1 d . . .
H19 H 0.2911 0.6597 0.2008 0.065 Uiso 1 1 calc R . .
C20 C 0.25597(11) 0.5560(3) 0.2241(3) 0.0882(16) Uani 1 1 d . . .
H20 H 0.2676 0.4911 0.2161 0.106 Uiso 1 1 calc R . .
C21 C 0.22500(11) 0.5489(3) 0.2475(3) 0.0906(17) Uani 1 1 d . . .
H21 H 0.2162 0.4789 0.2551 0.109 Uiso 1 1 calc R . .
C22 C 0.04923(7) 1.0729(2) 0.10703(18) 0.0343(6) Uani 1 1 d . . .
H22 H 0.0546 1.0808 0.1613 0.041 Uiso 1 1 calc R . .
C23 C 0.02907(7) 1.1571(2) 0.0593(2) 0.0411(7) Uani 1 1 d . . .
H23 H 0.0215 1.2191 0.0820 0.049 Uiso 1 1 calc R . .
C24 C 0.02077(7) 1.1474(2) -0.0195(2) 0.0385(7) Uani 1 1 d . . .
H24 H 0.0070 1.2017 -0.0514 0.046 Uiso 1 1 calc R . .
C25 C 0.03314(7) 1.0536(2) -0.05354(18) 0.0339(6) Uani 1 1 d . . .
C26 C 0.02604(8) 1.0377(3) -0.13502(19) 0.0444(8) Uani 1 1 d . . .
H26 H 0.0125 1.0901 -0.1692 0.053 Uiso 1 1 calc R . .
C27 C 0.03864(8) 0.9474(3) -0.16447(19) 0.0519(9) Uani 1 1 d . . .
H27 H 0.0337 0.9381 -0.2185 0.062 Uiso 1 1 calc R . .
C28 C 0.05930(8) 0.8672(3) -0.11342(18) 0.0428(7) Uani 1 1 d . . .
H28 H 0.0675 0.8051 -0.1347 0.051 Uiso 1 1 calc R . .
C29 C 0.06758(7) 0.8783(2) -0.03312(16) 0.0304(6) Uani 1 1 d . . .
C30 C 0.05376(7) 0.9726(2) -0.00177(16) 0.0282(6) Uani 1 1 d . . .
C31 C 0.08180(7) 0.6434(2) -0.00484(17) 0.0334(6) Uani 1 1 d . . .
C32 C 0.09370(9) 0.5945(3) -0.06400(19) 0.0477(8) Uani 1 1 d . . .
H32 H 0.1095 0.6332 -0.0853 0.057 Uiso 1 1 calc R . .
C33 C 0.08247(10) 0.4891(3) -0.0918(2) 0.0538(9) Uani 1 1 d . . .
H33 H 0.0911 0.4569 -0.1308 0.065 Uiso 1 1 calc R . .
C34 C 0.05869(10) 0.4322(3) -0.0620(2) 0.0536(9) Uani 1 1 d . . .
H34 H 0.0508 0.3618 -0.0813 0.064 Uiso 1 1 calc R . .
C35 C 0.04638(9) 0.4793(3) -0.0030(2) 0.0537(9) Uani 1 1 d . . .
H35 H 0.0304 0.4403 0.0177 0.064 Uiso 1 1 calc R . .
C36 C 0.05789(8) 0.5850(2) 0.02541(18) 0.0415(7) Uani 1 1 d . . .
H36 H 0.0495 0.6166 0.0649 0.050 Uiso 1 1 calc R . .
C37 C 0.13936(7) 0.8002(2) 0.01475(17) 0.0337(6) Uani 1 1 d . . .
C38 C 0.14782(8) 0.8925(3) -0.0217(2) 0.0495(8) Uani 1 1 d . . .
H38 H 0.1303 0.9460 -0.0410 0.059 Uiso 1 1 calc R . .
C39 C 0.18181(9) 0.9089(3) -0.0307(3) 0.0624(10) Uani 1 1 d . . .
H39 H 0.1871 0.9729 -0.0549 0.075 Uiso 1 1 calc R . .
C40 C 0.20738(9) 0.8292(4) -0.0033(3) 0.0708(12) Uani 1 1 d . . .
H40 H 0.2304 0.8397 -0.0077 0.085 Uiso 1 1 calc R . .
C41 C 0.19892(10) 0.7337(4) 0.0307(3) 0.0728(13) Uani 1 1 d . . .
H41 H 0.2160 0.6781 0.0470 0.087 Uiso 1 1 calc R . .
C42 C 0.16544(9) 0.7197(3) 0.0408(2) 0.0583(10) Uani 1 1 d . . .
H42 H 0.1603 0.6557 0.0654 0.070 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
Cu1 N1 2.110(3) . ?
Cu1 P1 2.2301(8) . ?
Cu1 I2 2.6162(6) . ?
Cu1 Cu2 2.6313(9) . ?
Cu1 I1 2.6414(8) . ?
Cu2 N2 2.110(2) . ?
Cu2 P2 2.2351(9) . ?
Cu2 I1 2.6204(6) . ?
Cu2 I2 2.6534(8) . ?
P1 C10 1.822(3) . ?
P1 C16 1.824(3) . ?
P1 C8 1.825(3) . ?
P2 C37 1.822(3) . ?
P2 C29 1.830(3) . ?
P2 C31 1.831(3) . ?
N1 C1 1.310(4) . ?
N1 C9 1.380(4) . ?
N2 C22 1.329(3) . ?
N2 C30 1.371(4) . ?
C1 C2 1.398(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.353(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.414(5) . ?
C3 H3 0.9300 . ?
C4 C9 1.397(5) . ?
C4 C5 1.417(5) . ?
C5 C6 1.343(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.413(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.382(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.429(4) . ?
C10 C11 1.369(5) . ?
C10 C15 1.409(4) . ?
C11 C12 1.391(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.400(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.364(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.393(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.359(4) . ?
C16 C21 1.374(4) . ?
C17 C18 1.369(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.378(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.331(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.383(5) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.410(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.348(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.421(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.405(4) . ?
C25 C30 1.423(4) . ?
C26 C27 1.351(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.411(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.375(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.429(4) . ?
C31 C36 1.385(4) . ?
C31 C32 1.387(4) . ?
C32 C33 1.384(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.369(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.384(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.392(4) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.366(4) . ?
C37 C42 1.386(4) . ?
C38 C39 1.391(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.370(5) . ?
C39 H39 0.9300 . ?
C40 C41 1.376(5) . ?
C40 H40 0.9300 . ?
C41 C42 1.375(5) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?

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 P1 85.98(7) . . ?
N1 Cu1 I2 108.16(6) . . ?
P1 Cu1 I2 117.66(3) . . ?
N1 Cu1 Cu2 151.93(6) . . ?
P1 Cu1 Cu2 122.09(3) . . ?
I2 Cu1 Cu2 60.748(15) . . ?
N1 Cu1 I1 105.81(7) . . ?
P1 Cu1 I1 126.28(3) . . ?
I2 Cu1 I1 108.019(15) . . ?
Cu2 Cu1 I1 59.60(3) . . ?
N2 Cu2 P2 86.61(7) . . ?
N2 Cu2 I1 115.54(6) . . ?
P2 Cu2 I1 119.91(3) . . ?
N2 Cu2 Cu1 151.22(6) . . ?
P2 Cu2 Cu1 120.89(3) . . ?
I1 Cu2 Cu1 60.391(19) . . ?
N2 Cu2 I2 99.77(6) . . ?
P2 Cu2 I2 123.49(3) . . ?
I1 Cu2 I2 107.53(2) . . ?
Cu1 Cu2 I2 59.34(2) . . ?
Cu2 I1 Cu1 60.01(2) . . ?
Cu1 I2 Cu2 59.908(17) . . ?
C10 P1 C16 104.18(13) . . ?
C10 P1 C8 106.42(15) . . ?
C16 P1 C8 101.51(14) . . ?
C10 P1 Cu1 114.57(10) . . ?
C16 P1 Cu1 128.67(10) . . ?
C8 P1 Cu1 98.49(10) . . ?
C37 P2 C29 102.59(13) . . ?
C37 P2 C31 103.77(13) . . ?
C29 P2 C31 104.15(13) . . ?
C37 P2 Cu2 117.67(10) . . ?
C29 P2 Cu2 98.48(9) . . ?
C31 P2 Cu2 126.48(9) . . ?
C1 N1 C9 118.4(3) . . ?
C1 N1 Cu1 123.9(2) . . ?
C9 N1 Cu1 116.9(2) . . ?
C22 N2 C30 118.3(2) . . ?
C22 N2 Cu2 124.30(19) . . ?
C30 N2 Cu2 117.38(17) . . ?
N1 C1 C2 124.2(3) . . ?
N1 C1 H1 117.9 . . ?
C2 C1 H1 117.9 . . ?
C3 C2 C1 118.3(3) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C2 C3 C4 119.9(3) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C9 C4 C3 118.3(3) . . ?
C9 C4 C5 118.9(3) . . ?
C3 C4 C5 122.8(4) . . ?
C6 C5 C4 120.1(4) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 121.6(4) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C8 C7 C6 120.4(4) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 117.8(3) . . ?
C7 C8 P1 124.1(3) . . ?
C9 C8 P1 118.0(2) . . ?
N1 C9 C4 120.9(3) . . ?
N1 C9 C8 118.0(3) . . ?
C4 C9 C8 121.1(3) . . ?
C11 C10 C15 119.2(3) . . ?
C11 C10 P1 116.4(2) . . ?
C15 C10 P1 124.4(3) . . ?
C10 C11 C12 122.0(4) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C11 C12 C13 118.1(4) . . ?
C11 C12 H12 120.9 . . ?
C13 C12 H12 120.9 . . ?
C14 C13 C12 120.8(4) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 120.9(4) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C14 C15 C10 119.0(4) . . ?
C14 C15 H15 120.5 . . ?
C10 C15 H15 120.5 . . ?
C17 C16 C21 116.4(3) . . ?
C17 C16 P1 119.6(2) . . ?
C21 C16 P1 124.0(2) . . ?
C16 C17 C18 121.9(3) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?
C17 C18 C19 120.5(4) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C20 C19 C18 118.3(3) . . ?
C20 C19 H19 120.8 . . ?
C18 C19 H19 120.8 . . ?
C19 C20 C21 120.8(3) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C16 C21 C20 121.7(3) . . ?
C16 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
N2 C22 C23 123.1(3) . . ?
N2 C22 H22 118.4 . . ?
C23 C22 H22 118.4 . . ?
C24 C23 C22 119.6(3) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 119.6(3) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C26 C25 C24 123.3(3) . . ?
C26 C25 C30 119.1(3) . . ?
C24 C25 C30 117.7(3) . . ?
C27 C26 C25 121.0(3) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C26 C27 C28 120.2(3) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C29 C28 C27 121.8(3) . . ?
C29 C28 H28 119.1 . . ?
C27 C28 H28 119.1 . . ?
C28 C29 C30 118.2(3) . . ?
C28 C29 P2 123.6(2) . . ?
C30 C29 P2 118.2(2) . . ?
N2 C30 C25 121.6(2) . . ?
N2 C30 C29 118.7(2) . . ?
C25 C30 C29 119.8(3) . . ?
C36 C31 C32 118.6(3) . . ?
C36 C31 P2 118.5(2) . . ?
C32 C31 P2 123.0(2) . . ?
C33 C32 C31 121.1(3) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C34 C33 C32 120.0(3) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 120.0(3) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C36 120.0(3) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C31 C36 C35 120.3(3) . . ?
C31 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C38 C37 C42 118.1(3) . . ?
C38 C37 P2 123.4(2) . . ?
C42 C37 P2 118.4(2) . . ?
C37 C38 C39 122.0(3) . . ?
C37 C38 H38 119.0 . . ?
C39 C38 H38 119.0 . . ?
C40 C39 C38 119.0(3) . . ?
C40 C39 H39 120.5 . . ?
C38 C39 H39 120.5 . . ?
C39 C40 C41 119.8(3) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C42 C41 C40 120.6(4) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C41 C42 C37 120.4(3) . . ?
C41 C42 H42 119.8 . . ?
C37 C42 H42 119.8 . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.405
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.102

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
1 0.500 -0.105 0.250 121.5 25.3
2 0.500 0.104 0.750 121.2 26.2
3 0.193 0.017 0.631 6.9 0.3
4 0.807 0.017 0.869 6.9 0.4
5 0.000 0.395 0.250 121.4 25.3
6 0.000 0.604 0.750 121.2 26.2
7 0.307 0.483 0.369 7.0 0.3
8 0.693 0.483 0.131 7.0 0.3
9 0.307 0.517 0.869 6.9 0.4
10 0.693 0.517 0.631 6.9 0.3
11 0.193 0.983 0.131 7.0 0.3
12 0.807 0.983 0.369 7.0 0.3
_platon_squeeze_details          
;
;

_database_code_depnum_ccdc_archive 'CCDC 981184'
#######################################################################
#
#                 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_6

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H36 Cu3 I3 N2 P2'
_chemical_formula_sum            'C38 H36 Cu3 I3 N2 P2'
_chemical_formula_weight         1153.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)
_symmetry_space_group_name_Hall  P2ac2ab

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

_cell_length_a                   10.1854(12)
_cell_length_b                   13.224(3)
_cell_length_c                   28.904(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3893.2(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    148(2)
_cell_measurement_reflns_used    8996
_cell_measurement_theta_min      2.4506
_cell_measurement_theta_max      27.4335

_exptl_crystal_description       blade
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.969
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2216
_exptl_absorpt_coefficient_mu    4.115
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5345
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      148(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14998
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         27.38
_reflns_number_total             8328
_reflns_number_gt                7471
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT, SADABS and XPREP'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), 3499 Friedel pairs'
_refine_ls_abs_structure_Flack   0.529(17)
_refine_ls_number_reflns         8328
_refine_ls_number_parameters     434
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0656
_refine_ls_wR_factor_gt          0.0632
_refine_ls_goodness_of_fit_ref   1.238
_refine_ls_restrained_S_all      1.238
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.26704(7) 0.06861(5) 0.11425(3) 0.02892(18) Uani 1 1 d . . .
Cu2 Cu 0.33891(8) 0.28294(5) 0.17854(3) 0.0404(2) Uani 1 1 d . . .
Cu3 Cu 0.11655(8) 0.29403(5) 0.14037(3) 0.0384(2) Uani 1 1 d . . .
I1 I 0.16223(4) 0.13459(2) 0.198541(14) 0.02690(9) Uani 1 1 d . . .
I2 I 0.32586(4) 0.26418(2) 0.083516(15) 0.03068(9) Uani 1 1 d . . .
I3 I 0.19595(4) 0.45163(2) 0.193334(18) 0.04406(12) Uani 1 1 d . . .
P1 P 0.47142(15) 0.00184(10) 0.11536(6) 0.0270(4) Uani 1 1 d . . .
P2 P 0.08539(15) -0.00375(10) 0.08392(6) 0.0270(3) Uani 1 1 d . . .
N1 N 0.5206(5) 0.2877(3) 0.20462(18) 0.0309(12) Uani 1 1 d . . .
N2 N -0.0629(5) 0.3139(3) 0.11195(19) 0.0355(13) Uani 1 1 d . . .
C1 C 0.4852(6) -0.1208(4) 0.1435(2) 0.0286(14) Uani 1 1 d . . .
C2 C 0.5954(6) -0.1549(4) 0.1672(2) 0.0349(15) Uani 1 1 d . . .
H2 H 0.6693 -0.1114 0.1699 0.042 Uiso 1 1 calc R . .
C3 C 0.6012(7) -0.2499(4) 0.1870(2) 0.0410(17) Uani 1 1 d . . .
H3 H 0.6770 -0.2710 0.2035 0.049 Uiso 1 1 calc R . .
C4 C 0.4932(7) -0.3144(4) 0.1823(2) 0.0394(17) Uani 1 1 d . . .
H4 H 0.4964 -0.3803 0.1953 0.047 Uiso 1 1 calc R . .
C5 C 0.3818(7) -0.2831(4) 0.1590(3) 0.0428(18) Uani 1 1 d . . .
H5 H 0.3084 -0.3270 0.1561 0.051 Uiso 1 1 calc R . .
C6 C 0.3784(6) -0.1859(4) 0.1396(2) 0.0363(16) Uani 1 1 d . . .
H6 H 0.3020 -0.1642 0.1236 0.044 Uiso 1 1 calc R . .
C7 C 0.5455(6) -0.0194(4) 0.0584(2) 0.0274(14) Uani 1 1 d . . .
C8 C 0.6047(7) -0.1090(4) 0.0452(3) 0.0406(17) Uani 1 1 d . . .
H8 H 0.6102 -0.1629 0.0668 0.049 Uiso 1 1 calc R . .
C9 C 0.6555(7) -0.1220(4) 0.0019(3) 0.0463(18) Uani 1 1 d . . .
H9 H 0.6949 -0.1847 -0.0061 0.056 Uiso 1 1 calc R . .
C10 C 0.6506(6) -0.0452(4) -0.0307(2) 0.0421(17) Uani 1 1 d . . .
H10 H 0.6873 -0.0539 -0.0607 0.051 Uiso 1 1 calc R . .
C11 C 0.5906(6) 0.0447(5) -0.0182(2) 0.0394(16) Uani 1 1 d . . .
H11 H 0.5850 0.0981 -0.0401 0.047 Uiso 1 1 calc R . .
C12 C 0.5385(6) 0.0580(5) 0.0256(3) 0.0401(17) Uani 1 1 d . . .
H12 H 0.4978 0.1203 0.0334 0.048 Uiso 1 1 calc R . .
C13 C 0.5929(6) 0.0841(4) 0.1431(2) 0.0309(15) Uani 1 1 d . . .
H13A H 0.6800 0.0510 0.1418 0.037 Uiso 1 1 calc R . .
H13B H 0.5987 0.1483 0.1256 0.037 Uiso 1 1 calc R . .
C14 C 0.5595(6) 0.1078(4) 0.1936(2) 0.0287(13) Uani 1 1 d . . .
H14A H 0.4632 0.1041 0.1978 0.034 Uiso 1 1 calc R . .
H14B H 0.6002 0.0561 0.2138 0.034 Uiso 1 1 calc R . .
C15 C 0.6068(6) 0.2106(4) 0.2081(2) 0.0308(14) Uani 1 1 d . . .
C16 C 0.7336(6) 0.2240(5) 0.2246(3) 0.0446(18) Uani 1 1 d . . .
H16 H 0.7932 0.1689 0.2263 0.054 Uiso 1 1 calc R . .
C17 C 0.7710(8) 0.3206(6) 0.2388(3) 0.062(2) Uani 1 1 d . . .
H17 H 0.8580 0.3322 0.2493 0.075 Uiso 1 1 calc R . .
C18 C 0.6841(8) 0.3981(5) 0.2375(3) 0.058(2) Uani 1 1 d . . .
H18 H 0.7073 0.4631 0.2488 0.069 Uiso 1 1 calc R . .
C19 C 0.5624(7) 0.3804(5) 0.2194(3) 0.0469(19) Uani 1 1 d . . .
H19 H 0.5033 0.4358 0.2170 0.056 Uiso 1 1 calc R . .
C20 C 0.0245(5) -0.1158(4) 0.1154(2) 0.0253(13) Uani 1 1 d . . .
C21 C 0.0355(6) -0.2131(4) 0.0973(2) 0.0370(16) Uani 1 1 d . . .
H21 H 0.0646 -0.2220 0.0663 0.044 Uiso 1 1 calc R . .
C22 C 0.0043(6) -0.2970(4) 0.1239(3) 0.0394(17) Uani 1 1 d . . .
H22 H 0.0170 -0.3630 0.1117 0.047 Uiso 1 1 calc R . .
C23 C -0.0453(6) -0.2847(5) 0.1682(3) 0.0420(18) Uani 1 1 d . . .
H23 H -0.0690 -0.3420 0.1861 0.050 Uiso 1 1 calc R . .
C24 C -0.0600(6) -0.1878(4) 0.1862(2) 0.0343(15) Uani 1 1 d . . .
H24 H -0.0956 -0.1791 0.2163 0.041 Uiso 1 1 calc R . .
C25 C -0.0233(6) -0.1040(4) 0.1606(2) 0.0309(15) Uani 1 1 d . . .
H25 H -0.0305 -0.0384 0.1737 0.037 Uiso 1 1 calc R . .
C26 C 0.0998(6) -0.0491(4) 0.0248(2) 0.0326(15) Uani 1 1 d . . .
C27 C 0.2231(7) -0.0779(4) 0.0080(2) 0.0371(16) Uani 1 1 d . . .
H27 H 0.2978 -0.0684 0.0272 0.044 Uiso 1 1 calc R . .
C28 C 0.2401(8) -0.1187(4) -0.0345(3) 0.0444(18) Uani 1 1 d . . .
H28 H 0.3245 -0.1407 -0.0442 0.053 Uiso 1 1 calc R . .
C29 C 0.1322(8) -0.1281(4) -0.0640(3) 0.050(2) Uani 1 1 d . . .
H29 H 0.1435 -0.1556 -0.0941 0.060 Uiso 1 1 calc R . .
C30 C 0.0118(9) -0.0983(5) -0.0499(3) 0.058(2) Uani 1 1 d . . .
H30 H -0.0612 -0.1036 -0.0702 0.070 Uiso 1 1 calc R . .
C31 C -0.0050(7) -0.0596(5) -0.0053(3) 0.050(2) Uani 1 1 d . . .
H31 H -0.0902 -0.0401 0.0046 0.060 Uiso 1 1 calc R . .
C32 C -0.0592(5) 0.0800(4) 0.0854(2) 0.0308(14) Uani 1 1 d . . .
H32A H -0.1364 0.0434 0.0731 0.037 Uiso 1 1 calc R . .
H32B H -0.0783 0.0991 0.1179 0.037 Uiso 1 1 calc R . .
C33 C -0.0358(6) 0.1769(4) 0.0564(2) 0.0352(15) Uani 1 1 d . . .
H33A H 0.0588 0.1941 0.0568 0.042 Uiso 1 1 calc R . .
H33B H -0.0622 0.1646 0.0240 0.042 Uiso 1 1 calc R . .
C34 C -0.1144(6) 0.2645(4) 0.0760(2) 0.0309(15) Uani 1 1 d . . .
C35 C -0.2381(6) 0.2890(4) 0.0575(3) 0.0399(17) Uani 1 1 d . . .
H35 H -0.2722 0.2537 0.0315 0.048 Uiso 1 1 calc R . .
C36 C -0.3087(6) 0.3659(4) 0.0783(3) 0.0492(19) Uani 1 1 d . . .
H36 H -0.3933 0.3832 0.0670 0.059 Uiso 1 1 calc R . .
C37 C -0.2575(7) 0.4160(5) 0.1145(3) 0.0454(19) Uani 1 1 d . . .
H37 H -0.3055 0.4689 0.1289 0.055 Uiso 1 1 calc R . .
C38 C -0.1352(6) 0.3902(4) 0.1304(3) 0.0397(17) Uani 1 1 d . . .
H38 H -0.0993 0.4274 0.1555 0.048 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
Cu1 P2 2.2599(17) . ?
Cu1 P1 2.2615(17) . ?
Cu1 I1 2.7993(10) . ?
Cu1 I2 2.7996(9) . ?
Cu2 N1 1.999(5) . ?
Cu2 Cu3 2.5236(11) . ?
Cu2 I3 2.6980(9) . ?
Cu2 I1 2.7242(9) . ?
Cu2 I2 2.7609(11) . ?
Cu3 N2 2.021(5) . ?
Cu3 I3 2.7095(10) . ?
Cu3 I2 2.7205(10) . ?
Cu3 I1 2.7367(9) . ?
P1 C1 1.820(5) . ?
P1 C13 1.832(6) . ?
P1 C7 1.834(6) . ?
P2 C26 1.818(7) . ?
P2 C32 1.844(5) . ?
P2 C20 1.846(6) . ?
N1 C15 1.349(7) . ?
N1 C19 1.367(7) . ?
N2 C34 1.336(8) . ?
N2 C38 1.357(7) . ?
C1 C2 1.390(8) . ?
C1 C6 1.392(8) . ?
C2 C3 1.382(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.398(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.402(8) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.383(8) . ?
C7 C12 1.397(8) . ?
C8 C9 1.365(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.387(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.384(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(9) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.531(9) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.501(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.389(8) . ?
C16 C17 1.394(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.355(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.365(10) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.394(7) . ?
C20 C25 1.404(9) . ?
C21 C22 1.387(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.387(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(8) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C31 1.382(9) . ?
C26 C27 1.399(8) . ?
C27 C28 1.353(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.397(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.351(10) . ?
C29 H29 0.9500 . ?
C30 C31 1.399(10) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.550(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.517(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.405(8) . ?
C35 C36 1.383(9) . ?
C35 H35 0.9500 . ?
C36 C37 1.344(10) . ?
C36 H36 0.9500 . ?
C37 C38 1.371(9) . ?
C37 H37 0.9500 . ?
C38 H38 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
P2 Cu1 P1 126.43(6) . . ?
P2 Cu1 I1 99.05(5) . . ?
P1 Cu1 I1 117.41(5) . . ?
P2 Cu1 I2 116.31(5) . . ?
P1 Cu1 I2 99.68(4) . . ?
I1 Cu1 I2 94.00(2) . . ?
N1 Cu2 Cu3 173.62(14) . . ?
N1 Cu2 I3 114.45(13) . . ?
Cu3 Cu2 I3 62.41(3) . . ?
N1 Cu2 I1 123.64(13) . . ?
Cu3 Cu2 I1 62.73(3) . . ?
I3 Cu2 I1 101.84(3) . . ?
N1 Cu2 I2 115.00(15) . . ?
Cu3 Cu2 I2 61.78(3) . . ?
I3 Cu2 I2 101.89(3) . . ?
I1 Cu2 I2 96.58(3) . . ?
N2 Cu3 Cu2 175.48(14) . . ?
N2 Cu3 I3 113.54(14) . . ?
Cu2 Cu3 I3 61.95(3) . . ?
N2 Cu3 I2 118.82(16) . . ?
Cu2 Cu3 I2 63.41(3) . . ?
I3 Cu3 I2 102.65(3) . . ?
N2 Cu3 I1 120.26(14) . . ?
Cu2 Cu3 I1 62.23(3) . . ?
I3 Cu3 I1 101.23(3) . . ?
I2 Cu3 I1 97.25(3) . . ?
Cu2 I1 Cu3 55.05(3) . . ?
Cu2 I1 Cu1 77.75(3) . . ?
Cu3 I1 Cu1 76.72(3) . . ?
Cu3 I2 Cu2 54.82(3) . . ?
Cu3 I2 Cu1 76.98(2) . . ?
Cu2 I2 Cu1 77.15(2) . . ?
Cu2 I3 Cu3 55.64(3) . . ?
C1 P1 C13 106.4(3) . . ?
C1 P1 C7 103.5(3) . . ?
C13 P1 C7 101.9(3) . . ?
C1 P1 Cu1 115.2(2) . . ?
C13 P1 Cu1 113.31(19) . . ?
C7 P1 Cu1 115.2(2) . . ?
C26 P2 C32 106.5(3) . . ?
C26 P2 C20 103.1(3) . . ?
C32 P2 C20 101.7(3) . . ?
C26 P2 Cu1 116.0(2) . . ?
C32 P2 Cu1 112.98(18) . . ?
C20 P2 Cu1 115.1(2) . . ?
C15 N1 C19 116.9(5) . . ?
C15 N1 Cu2 127.3(4) . . ?
C19 N1 Cu2 115.8(4) . . ?
C34 N2 C38 117.2(6) . . ?
C34 N2 Cu3 127.4(4) . . ?
C38 N2 Cu3 115.3(5) . . ?
C2 C1 C6 118.1(5) . . ?
C2 C1 P1 124.8(5) . . ?
C6 C1 P1 117.0(5) . . ?
C3 C2 C1 122.2(6) . . ?
C3 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
C2 C3 C4 118.8(6) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 120.7(6) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 119.3(6) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C1 C6 C5 121.0(6) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C8 C7 C12 117.6(6) . . ?
C8 C7 P1 124.0(5) . . ?
C12 C7 P1 118.4(4) . . ?
C9 C8 C7 121.7(6) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C8 C9 C10 121.2(6) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C11 C10 C9 117.8(6) . . ?
C11 C10 H10 121.1 . . ?
C9 C10 H10 121.1 . . ?
C12 C11 C10 121.3(6) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C7 120.5(6) . . ?
C11 C12 H12 119.8 . . ?
C7 C12 H12 119.8 . . ?
C14 C13 P1 112.9(4) . . ?
C14 C13 H13A 109.0 . . ?
P1 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
P1 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C15 C14 C13 112.3(5) . . ?
C15 C14 H14A 109.1 . . ?
C13 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
C13 C14 H14B 109.1 . . ?
H14A C14 H14B 107.9 . . ?
N1 C15 C16 122.3(5) . . ?
N1 C15 C14 117.1(5) . . ?
C16 C15 C14 120.6(6) . . ?
C15 C16 C17 118.2(7) . . ?
C15 C16 H16 120.9 . . ?
C17 C16 H16 120.9 . . ?
C18 C17 C16 120.4(7) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 118.3(6) . . ?
C17 C18 H18 120.8 . . ?
C19 C18 H18 120.8 . . ?
C18 C19 N1 123.8(7) . . ?
C18 C19 H19 118.1 . . ?
N1 C19 H19 118.1 . . ?
C21 C20 C25 118.7(5) . . ?
C21 C20 P2 121.9(5) . . ?
C25 C20 P2 119.1(4) . . ?
C22 C21 C20 120.8(6) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C23 C22 C21 120.1(6) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 119.5(6) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C25 C24 C23 120.6(6) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C20 120.2(5) . . ?
C24 C25 H25 119.9 . . ?
C20 C25 H25 119.9 . . ?
C31 C26 C27 116.6(6) . . ?
C31 C26 P2 124.2(5) . . ?
C27 C26 P2 119.2(5) . . ?
C28 C27 C26 122.6(7) . . ?
C28 C27 H27 118.7 . . ?
C26 C27 H27 118.7 . . ?
C27 C28 C29 119.3(7) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C30 C29 C28 120.2(7) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C31 119.8(8) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C26 C31 C30 121.5(7) . . ?
C26 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
C33 C32 P2 111.2(4) . . ?
C33 C32 H32A 109.4 . . ?
P2 C32 H32A 109.4 . . ?
C33 C32 H32B 109.4 . . ?
P2 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C34 C33 C32 110.4(5) . . ?
C34 C33 H33A 109.6 . . ?
C32 C33 H33A 109.6 . . ?
C34 C33 H33B 109.6 . . ?
C32 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
N2 C34 C35 122.3(6) . . ?
N2 C34 C33 117.1(5) . . ?
C35 C34 C33 120.5(6) . . ?
C36 C35 C34 118.1(7) . . ?
C36 C35 H35 121.0 . . ?
C34 C35 H35 121.0 . . ?
C37 C36 C35 120.0(7) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C38 119.3(7) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 H37 120.3 . . ?
N2 C38 C37 123.1(7) . . ?
N2 C38 H38 118.4 . . ?
C37 C38 H38 118.4 . . ?

_diffrn_measured_fraction_theta_max 0.960
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.124
_database_code_depnum_ccdc_archive 'CCDC 981185'
#######################################################################
#
#                 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_7

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H27 Cu I N P2'
_chemical_formula_sum            'C31 H27 Cu I N P2'
_chemical_formula_weight         665.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n
_symmetry_space_group_name_Hall  -P2yn

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

_cell_length_a                   15.983(3)
_cell_length_b                   11.391(2)
_cell_length_c                   16.357(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.82(3)
_cell_angle_gamma                90.00
_cell_volume                     2818.7(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    183(2)
_cell_measurement_reflns_used    6722
_cell_measurement_theta_min      2.2197
_cell_measurement_theta_max      27.4618

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1328
_exptl_absorpt_coefficient_mu    2.004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6596
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      183(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17108
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.16
_diffrn_reflns_theta_max         27.51
_reflns_number_total             6317
_reflns_number_gt                4875
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT, SADABS and XPREP'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6317
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_ref         0.0475
_refine_ls_wR_factor_gt          0.0450
_refine_ls_goodness_of_fit_ref   1.377
_refine_ls_restrained_S_all      1.377
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.32217(2) 0.34608(3) 0.06410(2) 0.03270(10) Uani 1 1 d . . .
I1 I 0.284302(13) 0.558217(16) 0.009645(13) 0.03801(6) Uani 1 1 d . . .
N1 N 0.37548(16) 0.23619(18) -0.01685(14) 0.0311(6) Uani 1 1 d . . .
P1 P 0.46768(5) 0.35300(6) 0.14392(5) 0.03139(19) Uani 1 1 d . . .
P2 P 0.22058(5) 0.20201(6) 0.03535(5) 0.03145(19) Uani 1 1 d . . .
C1 C 0.51186(18) 0.3375(2) 0.05350(17) 0.0357(7) Uani 1 1 d . . .
H1A H 0.5059 0.4113 0.0226 0.043 Uiso 1 1 calc R . .
H1B H 0.5741 0.3176 0.0756 0.043 Uiso 1 1 calc R . .
C2 C 0.4624(2) 0.2429(2) -0.00678(18) 0.0326(7) Uani 1 1 d . . .
C3 C 0.5010(2) 0.1662(3) -0.04934(19) 0.0448(8) Uani 1 1 d . . .
H3 H 0.5607 0.1724 -0.0432 0.054 Uiso 1 1 calc R . .
C4 C 0.4495(2) 0.0801(3) -0.1011(2) 0.0542(10) Uani 1 1 d . . .
H4 H 0.4743 0.0282 -0.1307 0.065 Uiso 1 1 calc R . .
C5 C 0.3618(2) 0.0712(3) -0.10886(19) 0.0452(8) Uani 1 1 d . . .
H5 H 0.3269 0.0127 -0.1429 0.054 Uiso 1 1 calc R . .
C6 C 0.3260(2) 0.1501(2) -0.06554(18) 0.0339(7) Uani 1 1 d . . .
C7 C 0.23079(18) 0.1480(2) -0.06762(17) 0.0369(8) Uani 1 1 d . . .
H7A H 0.2083 0.0684 -0.0779 0.044 Uiso 1 1 calc R . .
H7B H 0.1954 0.1968 -0.1147 0.044 Uiso 1 1 calc R . .
C8 C 0.52537(19) 0.4806(2) 0.20356(19) 0.0340(7) Uani 1 1 d . . .
C9 C 0.5965(2) 0.5349(3) 0.1897(2) 0.0498(9) Uani 1 1 d . . .
H9 H 0.6197 0.5055 0.1485 0.060 Uiso 1 1 calc R . .
C10 C 0.6340(2) 0.6345(3) 0.2378(2) 0.0608(10) Uani 1 1 d . . .
H10 H 0.6810 0.6723 0.2272 0.073 Uiso 1 1 calc R . .
C11 C 0.6024(2) 0.6762(3) 0.2996(2) 0.0616(11) Uani 1 1 d . . .
H11 H 0.6292 0.7405 0.3328 0.074 Uiso 1 1 calc R . .
C12 C 0.5308(3) 0.6235(3) 0.3129(3) 0.0803(13) Uani 1 1 d . . .
H12 H 0.5077 0.6530 0.3542 0.096 Uiso 1 1 calc R . .
C13 C 0.4931(2) 0.5261(3) 0.2646(2) 0.0667(11) Uani 1 1 d . . .
H13 H 0.4446 0.4907 0.2739 0.080 Uiso 1 1 calc R . .
C14 C 0.51645(19) 0.2290(2) 0.21374(17) 0.0291(7) Uani 1 1 d . . .
C15 C 0.60480(19) 0.1971(2) 0.23629(18) 0.0360(8) Uani 1 1 d . . .
H15 H 0.6428 0.2401 0.2151 0.043 Uiso 1 1 calc R . .
C16 C 0.6368(2) 0.1026(2) 0.28961(19) 0.0435(9) Uani 1 1 d . . .
H16 H 0.6960 0.0817 0.3043 0.052 Uiso 1 1 calc R . .
C17 C 0.5802(2) 0.0390(3) 0.32121(19) 0.0477(9) Uani 1 1 d . . .
H17 H 0.6018 -0.0247 0.3575 0.057 Uiso 1 1 calc R . .
C18 C 0.4928(2) 0.0686(3) 0.29963(19) 0.0468(9) Uani 1 1 d . . .
H18 H 0.4550 0.0253 0.3209 0.056 Uiso 1 1 calc R . .
C19 C 0.4611(2) 0.1641(2) 0.24561(18) 0.0418(8) Uani 1 1 d . . .
H19 H 0.4017 0.1844 0.2307 0.050 Uiso 1 1 calc R . .
C20 C 0.10211(18) 0.2236(2) 0.00910(18) 0.0338(7) Uani 1 1 d . . .
C21 C 0.07006(19) 0.3271(2) 0.02995(17) 0.0333(7) Uani 1 1 d . . .
H21 H 0.1092 0.3859 0.0580 0.040 Uiso 1 1 calc R . .
C22 C -0.01998(19) 0.3449(2) 0.00969(18) 0.0387(8) Uani 1 1 d . . .
H22 H -0.0408 0.4148 0.0253 0.046 Uiso 1 1 calc R . .
C23 C -0.0788(2) 0.2603(3) -0.0331(2) 0.0468(9) Uani 1 1 d . . .
H23 H -0.1393 0.2733 -0.0473 0.056 Uiso 1 1 calc R . .
C24 C -0.0481(2) 0.1565(3) -0.0549(3) 0.0692(12) Uani 1 1 d . . .
H24 H -0.0877 0.0987 -0.0837 0.083 Uiso 1 1 calc R . .
C25 C 0.0419(2) 0.1377(3) -0.0340(2) 0.0627(11) Uani 1 1 d . . .
H25 H 0.0624 0.0671 -0.0489 0.075 Uiso 1 1 calc R . .
C26 C 0.24189(18) 0.0725(2) 0.10512(18) 0.0299(7) Uani 1 1 d . . .
C27 C 0.2224(2) 0.0787(2) 0.1813(2) 0.0479(9) Uani 1 1 d . . .
H27 H 0.1936 0.1446 0.1927 0.058 Uiso 1 1 calc R . .
C28 C 0.2450(3) -0.0115(3) 0.2408(2) 0.0641(11) Uani 1 1 d . . .
H28 H 0.2326 -0.0054 0.2924 0.077 Uiso 1 1 calc R . .
C29 C 0.2853(3) -0.1094(3) 0.2239(2) 0.0666(12) Uani 1 1 d . . .
H29 H 0.3000 -0.1703 0.2639 0.080 Uiso 1 1 calc R . .
C30 C 0.3043(2) -0.1188(3) 0.1488(2) 0.0593(10) Uani 1 1 d . . .
H30 H 0.3318 -0.1859 0.1374 0.071 Uiso 1 1 calc R . .
C31 C 0.2825(2) -0.0275(2) 0.0893(2) 0.0428(8) Uani 1 1 d . . .
H31 H 0.2956 -0.0340 0.0380 0.051 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
Cu1 N1 2.185(2) . ?
Cu1 P2 2.2490(9) . ?
Cu1 P1 2.2716(11) . ?
Cu1 I1 2.5789(6) . ?
N1 C6 1.347(3) . ?
N1 C2 1.347(3) . ?
P1 C14 1.826(3) . ?
P1 C8 1.826(3) . ?
P1 C1 1.841(3) . ?
P2 C20 1.818(3) . ?
P2 C26 1.829(3) . ?
P2 C7 1.849(3) . ?
C1 C2 1.501(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.381(4) . ?
C3 C4 1.380(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.370(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.378(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.511(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C13 1.364(4) . ?
C8 C9 1.375(4) . ?
C9 C10 1.400(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.352(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.371(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.382(4) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C19 1.378(4) . ?
C14 C15 1.388(4) . ?
C15 C16 1.375(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.383(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.368(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.389(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.372(3) . ?
C20 C25 1.394(4) . ?
C21 C22 1.383(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.370(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.371(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.383(4) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C31 1.376(3) . ?
C26 C27 1.380(4) . ?
C27 C28 1.381(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.361(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.360(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.391(4) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?

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 P2 81.47(7) . . ?
N1 Cu1 P1 80.85(7) . . ?
P2 Cu1 P1 132.98(3) . . ?
N1 Cu1 I1 114.92(6) . . ?
P2 Cu1 I1 122.57(3) . . ?
P1 Cu1 I1 104.40(2) . . ?
C6 N1 C2 120.0(3) . . ?
C6 N1 Cu1 120.4(2) . . ?
C2 N1 Cu1 118.78(19) . . ?
C14 P1 C8 103.98(12) . . ?
C14 P1 C1 103.36(13) . . ?
C8 P1 C1 104.32(14) . . ?
C14 P1 Cu1 118.95(10) . . ?
C8 P1 Cu1 125.55(10) . . ?
C1 P1 Cu1 97.00(9) . . ?
C20 P2 C26 103.10(13) . . ?
C20 P2 C7 102.78(13) . . ?
C26 P2 C7 104.28(13) . . ?
C20 P2 Cu1 125.26(9) . . ?
C26 P2 Cu1 118.79(9) . . ?
C7 P2 Cu1 99.40(9) . . ?
C2 C1 P1 109.8(2) . . ?
C2 C1 H1A 109.7 . . ?
P1 C1 H1A 109.7 . . ?
C2 C1 H1B 109.7 . . ?
P1 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
N1 C2 C3 120.9(3) . . ?
N1 C2 C1 115.2(3) . . ?
C3 C2 C1 124.0(3) . . ?
C4 C3 C2 118.9(3) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C5 C4 C3 119.9(3) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 119.1(3) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
N1 C6 C5 121.1(3) . . ?
N1 C6 C7 114.8(3) . . ?
C5 C6 C7 124.0(3) . . ?
C6 C7 P2 111.00(19) . . ?
C6 C7 H7A 109.4 . . ?
P2 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
P2 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C13 C8 C9 118.5(3) . . ?
C13 C8 P1 116.7(2) . . ?
C9 C8 P1 124.9(2) . . ?
C8 C9 C10 119.9(3) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C11 C10 C9 120.6(3) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 119.8(3) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C13 119.5(3) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C8 C13 C12 121.7(3) . . ?
C8 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C19 C14 C15 118.8(3) . . ?
C19 C14 P1 117.1(2) . . ?
C15 C14 P1 124.2(2) . . ?
C16 C15 C14 120.8(3) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 119.6(3) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C18 C17 C16 120.7(3) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 119.3(3) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C14 C19 C18 120.9(3) . . ?
C14 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C21 C20 C25 118.5(3) . . ?
C21 C20 P2 120.1(2) . . ?
C25 C20 P2 121.4(2) . . ?
C20 C21 C22 120.6(3) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C23 C22 C21 120.6(3) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 119.7(3) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C23 C24 C25 120.0(3) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C20 120.7(3) . . ?
C24 C25 H25 119.7 . . ?
C20 C25 H25 119.7 . . ?
C31 C26 C27 118.1(3) . . ?
C31 C26 P2 123.6(2) . . ?
C27 C26 P2 118.1(2) . . ?
C26 C27 C28 120.9(3) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C29 C28 C27 120.0(3) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C30 C29 C28 120.4(3) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C31 119.7(3) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C26 C31 C30 120.9(3) . . ?
C26 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.080
_database_code_depnum_ccdc_archive 'CCDC 981186'
#######################################################################
#
#                 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_8

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H43 Cu2 I2 N P2'
_chemical_formula_sum            'C23 H43 Cu2 I2 N P2'
_chemical_formula_weight         776.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c
_symmetry_space_group_name_Hall  -C2yc

loop_
_symmetry_equiv_pos_as_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'
'-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                   23.986(5)
_cell_length_b                   13.948(3)
_cell_length_c                   21.765(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.18(3)
_cell_angle_gamma                90.00
_cell_volume                     6877(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    9871
_cell_measurement_theta_min      2.1948
_cell_measurement_theta_max      27.4341

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3056
_exptl_absorpt_coefficient_mu    3.135
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6434
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20830
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         27.53
_reflns_number_total             7758
_reflns_number_gt                6129
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT, SADABS and XPREP'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7758
_refine_ls_number_parameters     283
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0377
_refine_ls_wR_factor_ref         0.0618
_refine_ls_wR_factor_gt          0.0605
_refine_ls_goodness_of_fit_ref   1.692
_refine_ls_restrained_S_all      1.692
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.30621(2) 0.97432(3) 0.15313(2) 0.02695(12) Uani 1 1 d . . .
Cu2 Cu 0.32203(2) 0.84167(4) 0.25346(2) 0.03330(13) Uani 1 1 d . . .
I1 I 0.223166(12) 0.85346(2) 0.154108(13) 0.03503(8) Uani 1 1 d . . .
I2 I 0.365252(12) 1.00556(2) 0.281956(13) 0.03465(8) Uani 1 1 d . . .
N3 N 0.27997(13) 1.1248(2) 0.12406(14) 0.0252(8) Uani 1 1 d . . .
P1 P 0.35353(5) 0.97837(7) 0.07982(5) 0.0254(2) Uani 1 1 d . . .
P2 P 0.34091(5) 0.69683(8) 0.29817(5) 0.0277(3) Uani 1 1 d . . .
C1 C 0.33206(17) 0.8939(3) 0.00852(18) 0.0292(10) Uani 1 1 d . . .
C2 C 0.34420(19) 0.9301(3) -0.05271(18) 0.0440(12) Uani 1 1 d . . .
H2A H 0.3282 0.8843 -0.0883 0.066 Uiso 1 1 calc R . .
H2B H 0.3869 0.9364 -0.0435 0.066 Uiso 1 1 calc R . .
H2C H 0.3253 0.9927 -0.0653 0.066 Uiso 1 1 calc R . .
C3 C 0.26538(18) 0.8795(3) -0.00848(19) 0.0407(12) Uani 1 1 d . . .
H3A H 0.2450 0.9405 -0.0230 0.061 Uiso 1 1 calc R . .
H3B H 0.2567 0.8568 0.0300 0.061 Uiso 1 1 calc R . .
H3C H 0.2517 0.8319 -0.0434 0.061 Uiso 1 1 calc R . .
C4 C 0.36213(19) 0.7970(3) 0.02959(19) 0.0421(12) Uani 1 1 d . . .
H4A H 0.3556 0.7761 0.0697 0.063 Uiso 1 1 calc R . .
H4B H 0.4046 0.8034 0.0374 0.063 Uiso 1 1 calc R . .
H4C H 0.3455 0.7496 -0.0048 0.063 Uiso 1 1 calc R . .
C5 C 0.43546(17) 0.9947(3) 0.11386(18) 0.0304(10) Uani 1 1 d . . .
C6 C 0.46039(17) 0.9122(3) 0.16109(18) 0.0355(11) Uani 1 1 d . . .
H6A H 0.4519 0.8512 0.1375 0.053 Uiso 1 1 calc R . .
H6B H 0.4421 0.9126 0.1953 0.053 Uiso 1 1 calc R . .
H6C H 0.5032 0.9199 0.1808 0.053 Uiso 1 1 calc R . .
C7 C 0.46841(18) 1.0009(3) 0.06399(19) 0.0427(12) Uani 1 1 d . . .
H7A H 0.5101 1.0159 0.0866 0.064 Uiso 1 1 calc R . .
H7B H 0.4507 1.0514 0.0323 0.064 Uiso 1 1 calc R . .
H7C H 0.4654 0.9393 0.0415 0.064 Uiso 1 1 calc R . .
C8 C 0.44672(18) 1.0880(3) 0.15274(19) 0.0399(11) Uani 1 1 d . . .
H8A H 0.4245 1.0875 0.1833 0.060 Uiso 1 1 calc R . .
H8B H 0.4339 1.1424 0.1229 0.060 Uiso 1 1 calc R . .
H8C H 0.4890 1.0940 0.1769 0.060 Uiso 1 1 calc R . .
C9 C 0.32498(17) 1.0944(3) 0.04107(17) 0.0309(10) Uani 1 1 d . . .
H9A H 0.3555 1.1248 0.0261 0.037 Uiso 1 1 calc R . .
H9B H 0.2900 1.0822 0.0022 0.037 Uiso 1 1 calc R . .
C10 C 0.30802(16) 1.1628(3) 0.08479(18) 0.0272(10) Uani 1 1 d . . .
C11 C 0.32080(18) 1.2586(3) 0.08519(19) 0.0362(11) Uani 1 1 d . . .
H11 H 0.3406 1.2832 0.0573 0.043 Uiso 1 1 calc R . .
C12 C 0.30442(19) 1.3191(3) 0.1269(2) 0.0403(11) Uani 1 1 d . . .
H12 H 0.3137 1.3854 0.1286 0.048 Uiso 1 1 calc R . .
C13 C 0.27457(18) 1.2820(3) 0.1657(2) 0.0370(11) Uani 1 1 d . . .
H13 H 0.2633 1.3223 0.1948 0.044 Uiso 1 1 calc R . .
C14 C 0.26095(17) 1.1840(3) 0.16189(18) 0.0276(9) Uani 1 1 d . . .
C15 C 0.27113(16) 0.6392(3) 0.29729(19) 0.0282(9) Uani 1 1 d . . .
H15A H 0.2442 0.6377 0.2517 0.034 Uiso 1 1 calc R . .
H15B H 0.2799 0.5718 0.3116 0.034 Uiso 1 1 calc R . .
C16 C 0.36708(17) 0.6161(3) 0.24367(19) 0.0309(10) Uani 1 1 d . . .
C17 C 0.31436(18) 0.5981(3) 0.18204(19) 0.0385(11) Uani 1 1 d . . .
H17A H 0.2935 0.6585 0.1671 0.058 Uiso 1 1 calc R . .
H17B H 0.2874 0.5521 0.1916 0.058 Uiso 1 1 calc R . .
H17C H 0.3284 0.5720 0.1480 0.058 Uiso 1 1 calc R . .
C18 C 0.41358(19) 0.6718(3) 0.2239(2) 0.0478(13) Uani 1 1 d . . .
H18A H 0.4477 0.6851 0.2626 0.072 Uiso 1 1 calc R . .
H18B H 0.3966 0.7325 0.2034 0.072 Uiso 1 1 calc R . .
H18C H 0.4262 0.6336 0.1930 0.072 Uiso 1 1 calc R . .
C19 C 0.39225(19) 0.5190(3) 0.2723(2) 0.0433(12) Uani 1 1 d . . .
H19A H 0.4010 0.4806 0.2390 0.065 Uiso 1 1 calc R . .
H19B H 0.3633 0.4852 0.2873 0.065 Uiso 1 1 calc R . .
H19C H 0.4286 0.5290 0.3091 0.065 Uiso 1 1 calc R . .
C20 C 0.39121(18) 0.6879(3) 0.38539(19) 0.0339(10) Uani 1 1 d . . .
C21 C 0.3747(2) 0.7708(3) 0.42262(19) 0.0452(12) Uani 1 1 d . . .
H21A H 0.4029 0.7734 0.4669 0.068 Uiso 1 1 calc R . .
H21B H 0.3349 0.7605 0.4244 0.068 Uiso 1 1 calc R . .
H21C H 0.3759 0.8314 0.4003 0.068 Uiso 1 1 calc R . .
C22 C 0.38665(19) 0.5930(3) 0.41901(19) 0.0438(12) Uani 1 1 d . . .
H22A H 0.4008 0.5405 0.3981 0.066 Uiso 1 1 calc R . .
H22B H 0.3454 0.5814 0.4154 0.066 Uiso 1 1 calc R . .
H22C H 0.4109 0.5965 0.4650 0.066 Uiso 1 1 calc R . .
C23 C 0.45502(19) 0.7049(3) 0.3883(2) 0.0507(13) Uani 1 1 d . . .
H23A H 0.4572 0.7640 0.3648 0.076 Uiso 1 1 calc R . .
H23B H 0.4684 0.6507 0.3681 0.076 Uiso 1 1 calc R . .
H23C H 0.4803 0.7109 0.4338 0.076 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
Cu1 N3 2.222(3) . ?
Cu1 P1 2.2421(12) . ?
Cu1 I1 2.6150(7) . ?
Cu1 I2 2.7291(10) . ?
Cu1 Cu2 2.7913(8) . ?
Cu2 P2 2.2235(12) . ?
Cu2 I2 2.5024(7) . ?
Cu2 I1 2.6375(12) . ?
N3 C14 1.347(4) . ?
N3 C10 1.358(4) . ?
P1 C5 1.872(4) . ?
P1 C1 1.880(4) . ?
P1 C9 1.850(4) . ?
P2 C15 1.852(4) . ?
P2 C16 1.886(4) . ?
P2 C20 1.889(4) . ?
C1 C2 1.540(5) . ?
C1 C3 1.532(5) . ?
C1 C4 1.529(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C8 1.528(5) . ?
C5 C6 1.528(5) . ?
C5 C7 1.541(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.495(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.370(5) . ?
C11 C12 1.387(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.375(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.401(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.491(5) 4 ?
C15 C14 1.491(5) 4_545 ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C19 1.530(5) . ?
C16 C18 1.533(5) . ?
C16 C17 1.532(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C23 1.530(5) . ?
C20 C21 1.536(5) . ?
C20 C22 1.534(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 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
N3 Cu1 P1 86.33(8) . . ?
N3 Cu1 I1 117.76(8) . . ?
P1 Cu1 I1 125.95(4) . . ?
N3 Cu1 I2 98.31(8) . . ?
P1 Cu1 I2 120.93(4) . . ?
I1 Cu1 I2 103.53(3) . . ?
N3 Cu1 Cu2 143.28(8) . . ?
P1 Cu1 Cu2 127.08(4) . . ?
I1 Cu1 Cu2 58.29(3) . . ?
I2 Cu1 Cu2 53.897(19) . . ?
P2 Cu2 I2 135.50(4) . . ?
P2 Cu2 I1 114.49(3) . . ?
I2 Cu2 I1 109.51(2) . . ?
P2 Cu2 Cu1 154.21(4) . . ?
I2 Cu2 Cu1 61.78(2) . . ?
I1 Cu2 Cu1 57.51(2) . . ?
Cu1 I1 Cu2 64.20(2) . . ?
Cu2 I2 Cu1 64.321(19) . . ?
C14 N3 C10 118.9(3) . . ?
C14 N3 Cu1 121.7(2) . . ?
C10 N3 Cu1 113.3(3) . . ?
C5 P1 C1 111.70(18) . . ?
C5 P1 C9 104.92(18) . . ?
C1 P1 C9 102.24(18) . . ?
C5 P1 Cu1 115.62(13) . . ?
C1 P1 Cu1 120.40(13) . . ?
C9 P1 Cu1 98.53(12) . . ?
C15 P2 C16 102.75(18) . . ?
C15 P2 C20 104.97(18) . . ?
C16 P2 C20 110.98(19) . . ?
C15 P2 Cu2 109.68(13) . . ?
C16 P2 Cu2 109.20(13) . . ?
C20 P2 Cu2 118.08(14) . . ?
C2 C1 C3 108.3(3) . . ?
C2 C1 C4 110.2(3) . . ?
C3 C1 C4 108.0(3) . . ?
C2 C1 P1 115.5(3) . . ?
C3 C1 P1 105.2(3) . . ?
C4 C1 P1 109.4(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C8 C5 C6 108.1(3) . . ?
C8 C5 C7 107.7(3) . . ?
C6 C5 C7 109.8(3) . . ?
C8 C5 P1 107.1(3) . . ?
C6 C5 P1 107.6(3) . . ?
C7 C5 P1 116.3(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 P1 113.9(3) . . ?
C10 C9 H9A 108.8 . . ?
P1 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
P1 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C11 C10 N3 122.2(4) . . ?
C11 C10 C9 121.3(4) . . ?
N3 C10 C9 116.5(4) . . ?
C10 C11 C12 119.1(4) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C13 C12 C11 119.3(4) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 C14 119.3(4) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
N3 C14 C13 121.0(4) . . ?
N3 C14 C15 116.8(3) . 4 ?
C13 C14 C15 122.0(3) . 4 ?
C14 C15 P2 117.0(3) 4_545 . ?
C14 C15 H15A 108.1 4_545 . ?
P2 C15 H15A 108.1 . . ?
C14 C15 H15B 108.1 4_545 . ?
P2 C15 H15B 108.1 . . ?
H15A C15 H15B 107.3 . . ?
C19 C16 C18 109.7(3) . . ?
C19 C16 C17 108.2(3) . . ?
C18 C16 C17 107.7(3) . . ?
C19 C16 P2 116.1(3) . . ?
C18 C16 P2 107.3(3) . . ?
C17 C16 P2 107.4(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C23 C20 C21 106.8(3) . . ?
C23 C20 C22 110.0(3) . . ?
C21 C20 C22 109.1(3) . . ?
C23 C20 P2 109.3(3) . . ?
C21 C20 P2 106.9(3) . . ?
C22 C20 P2 114.5(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

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
1 1.000 0.000 0.075 772.6 57.4
2 0.500 0.500 0.129 772.6 57.4
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.862
_refine_diff_density_min         -1.275
_refine_diff_density_rms         0.114


_database_code_depnum_ccdc_archive 'CCDC 981187'
#######################################################################
#
#                 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_9

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H43 Cu3 I3 N P2'
_chemical_formula_sum            'C23 H43 Cu3 I3 N P2'
_chemical_formula_weight         966.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c
_symmetry_space_group_name_Hall  -C2yc

loop_
_symmetry_equiv_pos_as_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'
'-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                   15.3727(11)
_cell_length_b                   16.4442(12)
_cell_length_c                   14.2397(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 122.2500(10)
_cell_angle_gamma                90.00
_cell_volume                     3044.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    3920
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      27.49

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.109
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1856
_exptl_absorpt_coefficient_mu    5.237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6515
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9326
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         27.50
_reflns_number_total             3454
_reflns_number_gt                3107
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3454
_refine_ls_number_parameters     153
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0295
_refine_ls_wR_factor_ref         0.0664
_refine_ls_wR_factor_gt          0.0641
_refine_ls_goodness_of_fit_ref   1.248
_refine_ls_restrained_S_all      1.248
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.0000 0.16910(4) 0.2500 0.03274(18) Uani 1 2 d S . .
Cu2 Cu 0.18739(3) 0.21848(3) 0.36417(4) 0.02385(12) Uani 1 1 d . . .
I1 I 0.178557(17) 0.160792(14) 0.537351(17) 0.02011(8) Uani 1 1 d . . .
I2 I 0.0000 0.315814(19) 0.2500 0.01961(9) Uani 1 2 d S . .
N1 N 0.0000 0.0520(2) 0.2500 0.0167(8) Uani 1 2 d S . .
P1 P 0.20938(7) 0.12865(5) 0.25767(7) 0.01593(18) Uani 1 1 d . . .
C1 C 0.0000 -0.1162(3) 0.2500 0.0227(11) Uani 1 2 d S . .
H1 H 0.0000 -0.1739 0.2500 0.027 Uiso 1 2 calc SR . .
C2 C 0.0494(3) -0.0735(2) 0.2075(3) 0.0198(7) Uani 1 1 d . . .
H2 H 0.0823 -0.1017 0.1766 0.024 Uiso 1 1 calc R . .
C3 C 0.0502(2) 0.0103(2) 0.2107(3) 0.0158(7) Uani 1 1 d . . .
C4 C 0.1026(2) 0.0584(2) 0.1648(3) 0.0181(7) Uani 1 1 d . . .
H4A H 0.0492 0.0909 0.1018 0.022 Uiso 1 1 calc R . .
H4B H 0.1298 0.0191 0.1339 0.022 Uiso 1 1 calc R . .
C5 C 0.2232(3) 0.1818(2) 0.1492(3) 0.0195(7) Uani 1 1 d . . .
C6 C 0.1398(3) 0.2484(2) 0.0984(3) 0.0291(9) Uani 1 1 d . . .
H6A H 0.1523 0.2876 0.1562 0.044 Uiso 1 1 calc R . .
H6B H 0.0719 0.2235 0.0679 0.044 Uiso 1 1 calc R . .
H6C H 0.1421 0.2764 0.0391 0.044 Uiso 1 1 calc R . .
C7 C 0.2110(3) 0.1265(2) 0.0558(3) 0.0283(9) Uani 1 1 d . . .
H7A H 0.2260 0.1576 0.0074 0.042 Uiso 1 1 calc R . .
H7B H 0.1404 0.1059 0.0123 0.042 Uiso 1 1 calc R . .
H7C H 0.2589 0.0807 0.0882 0.042 Uiso 1 1 calc R . .
C8 C 0.3281(3) 0.2248(2) 0.2043(3) 0.0262(8) Uani 1 1 d . . .
H8A H 0.3306 0.2589 0.1494 0.039 Uiso 1 1 calc R . .
H8B H 0.3830 0.1841 0.2332 0.039 Uiso 1 1 calc R . .
H8C H 0.3374 0.2588 0.2655 0.039 Uiso 1 1 calc R . .
C9 C 0.3232(3) 0.0608(2) 0.3460(3) 0.0189(7) Uani 1 1 d . . .
C10 C 0.3614(3) 0.0120(2) 0.2829(3) 0.0287(8) Uani 1 1 d . . .
H10A H 0.3900 0.0493 0.2525 0.043 Uiso 1 1 calc R . .
H10B H 0.3038 -0.0181 0.2221 0.043 Uiso 1 1 calc R . .
H10C H 0.4147 -0.0263 0.3337 0.043 Uiso 1 1 calc R . .
C11 C 0.4107(3) 0.1130(2) 0.4348(3) 0.0278(8) Uani 1 1 d . . .
H11A H 0.3880 0.1405 0.4791 0.042 Uiso 1 1 calc R . .
H11B H 0.4303 0.1537 0.3991 0.042 Uiso 1 1 calc R . .
H11C H 0.4700 0.0784 0.4832 0.042 Uiso 1 1 calc R . .
C12 C 0.2913(3) 0.0007(2) 0.4049(3) 0.0304(9) Uani 1 1 d . . .
H12A H 0.3526 -0.0267 0.4649 0.046 Uiso 1 1 calc R . .
H12B H 0.2441 -0.0399 0.3515 0.046 Uiso 1 1 calc R . .
H12C H 0.2569 0.0302 0.4360 0.046 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
Cu1 N1 1.926(4) . ?
Cu1 I2 2.4126(7) . ?
Cu1 Cu2 2.5695(5) 2 ?
Cu1 Cu2 2.5695(5) . ?
Cu2 P1 2.2678(10) . ?
Cu2 I1 2.6591(5) 7_556 ?
Cu2 I1 2.7124(5) . ?
Cu2 I2 2.9164(5) . ?
I1 Cu2 2.6591(5) 7_556 ?
I2 Cu2 2.9164(5) 2 ?
N1 C3 1.357(4) 2 ?
N1 C3 1.357(4) . ?
P1 C4 1.860(3) . ?
P1 C9 1.881(3) . ?
P1 C5 1.883(3) . ?
C1 C2 1.387(4) . ?
C1 C2 1.387(4) 2 ?
C1 H1 0.9500 . ?
C2 C3 1.377(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.505(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C7 1.537(5) . ?
C5 C8 1.538(5) . ?
C5 C6 1.542(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C11 1.527(5) . ?
C9 C12 1.536(5) . ?
C9 C10 1.537(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 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
N1 Cu1 I2 180.0 . . ?
N1 Cu1 Cu2 108.421(17) . 2 ?
I2 Cu1 Cu2 71.579(17) . 2 ?
N1 Cu1 Cu2 108.421(17) . . ?
I2 Cu1 Cu2 71.579(17) . . ?
Cu2 Cu1 Cu2 143.16(3) 2 . ?
P1 Cu2 Cu1 83.57(3) . . ?
P1 Cu2 I1 119.26(3) . 7_556 ?
Cu1 Cu2 I1 149.46(2) . 7_556 ?
P1 Cu2 I1 118.54(3) . . ?
Cu1 Cu2 I1 83.201(15) . . ?
I1 Cu2 I1 100.505(15) 7_556 . ?
P1 Cu2 I2 116.11(3) . . ?
Cu1 Cu2 I2 51.709(17) . . ?
I1 Cu2 I2 98.117(17) 7_556 . ?
I1 Cu2 I2 100.661(15) . . ?
Cu2 I1 Cu2 79.494(16) 7_556 . ?
Cu1 I2 Cu2 56.712(11) . . ?
Cu1 I2 Cu2 56.711(11) . 2 ?
Cu2 I2 Cu2 113.42(2) . 2 ?
C3 N1 C3 119.2(4) 2 . ?
C3 N1 Cu1 120.4(2) 2 . ?
C3 N1 Cu1 120.4(2) . . ?
C4 P1 C9 105.05(16) . . ?
C4 P1 C5 98.50(15) . . ?
C9 P1 C5 110.60(15) . . ?
C4 P1 Cu2 119.35(11) . . ?
C9 P1 Cu2 110.89(11) . . ?
C5 P1 Cu2 111.66(11) . . ?
C2 C1 C2 119.2(5) . 2 ?
C2 C1 H1 120.4 . . ?
C2 C1 H1 120.4 2 . ?
C3 C2 C1 119.3(3) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
N1 C3 C2 121.4(3) . . ?
N1 C3 C4 117.9(3) . . ?
C2 C3 C4 120.6(3) . . ?
C3 C4 P1 119.5(2) . . ?
C3 C4 H4A 107.5 . . ?
P1 C4 H4A 107.5 . . ?
C3 C4 H4B 107.5 . . ?
P1 C4 H4B 107.5 . . ?
H4A C4 H4B 107.0 . . ?
C7 C5 C8 109.0(3) . . ?
C7 C5 C6 109.2(3) . . ?
C8 C5 C6 107.2(3) . . ?
C7 C5 P1 114.9(2) . . ?
C8 C5 P1 109.9(2) . . ?
C6 C5 P1 106.5(2) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C11 C9 C12 107.9(3) . . ?
C11 C9 C10 109.6(3) . . ?
C12 C9 C10 108.5(3) . . ?
C11 C9 P1 108.3(2) . . ?
C12 C9 P1 107.1(2) . . ?
C10 C9 P1 115.3(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.239
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.139
_database_code_depnum_ccdc_archive 'CCDC 981188'
