# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1486058'
_audit_update_record             
;
2016-06-16 deposited with the CCDC.
2016-12-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H34 Cu I N2 O P2'
_chemical_formula_sum            'C41 H34 Cu I N2 O P2'
_chemical_formula_weight         823.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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                   10.506(2)
_cell_length_b                   11.816(2)
_cell_length_c                   15.379(3)
_cell_angle_alpha                94.56(3)
_cell_angle_beta                 91.61(3)
_cell_angle_gamma                106.46(3)
_cell_volume                     1822.5(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6416
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      25.03

_exptl_crystal_description       block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             828
_exptl_absorpt_coefficient_mu    1.569
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6420
_exptl_absorpt_correction_T_max  0.7874
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotation anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         None
_diffrn_standards_interval_count None
_diffrn_standards_interval_time  None
_diffrn_standards_decay_%        None
_diffrn_reflns_number            14392
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         25.03
_reflns_number_total             6416
_reflns_number_gt                5235
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID AUTO'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0536P)²+8.6757P] 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         6416
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0547
_refine_ls_wR_factor_ref         0.1565
_refine_ls_wR_factor_gt          0.1520
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_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
I1 I 0.25213(5) -0.06108(4) 0.74871(3) 0.05218(17) Uani 1 1 d . . .
Cu1 Cu 0.28771(7) 0.17250(6) 0.77836(5) 0.0357(2) Uani 1 1 d . . .
P1 P 0.36208(15) 0.28039(13) 0.66385(10) 0.0334(3) Uani 1 1 d . . .
P2 P 0.09556(15) 0.21273(13) 0.82078(10) 0.0334(3) Uani 1 1 d . . .
O1 O 0.2985(4) 0.4353(4) 0.8126(3) 0.0417(10) Uani 1 1 d . . .
N1 N 0.4323(5) 0.2116(5) 0.8813(3) 0.0415(12) Uani 1 1 d . . .
N2 N 0.7407(7) 0.2484(7) 1.0679(4) 0.076(2) Uani 1 1 d . . .
H2B H 0.7302 0.2025 1.1095 0.091 Uiso 1 1 calc R . .
H2C H 0.8157 0.3009 1.0640 0.091 Uiso 1 1 calc R . .
C1 C 0.4756(6) 0.2356(6) 0.5902(4) 0.0421(14) Uani 1 1 d . . .
C2 C 0.5575(8) 0.1744(8) 0.6217(5) 0.066(2) Uani 1 1 d . . .
H2A H 0.5530 0.1556 0.6794 0.079 Uiso 1 1 calc R . .
C3 C 0.6476(10) 0.1400(10) 0.5679(7) 0.091(3) Uani 1 1 d . . .
H3A H 0.7048 0.1008 0.5902 0.110 Uiso 1 1 calc R . .
C4 C 0.6514(9) 0.1639(10) 0.4834(6) 0.080(3) Uani 1 1 d . . .
H4A H 0.7093 0.1385 0.4472 0.096 Uiso 1 1 calc R . .
C5 C 0.5717(8) 0.2245(9) 0.4510(5) 0.072(2) Uani 1 1 d . . .
H5A H 0.5762 0.2414 0.3929 0.087 Uiso 1 1 calc R . .
C6 C 0.4840(8) 0.2611(8) 0.5037(5) 0.060(2) Uani 1 1 d . . .
H6A H 0.4301 0.3032 0.4810 0.072 Uiso 1 1 calc R . .
C7 C 0.4533(6) 0.4351(5) 0.6999(4) 0.0374(13) Uani 1 1 d . . .
C8 C 0.5716(6) 0.4955(6) 0.6639(5) 0.0479(16) Uani 1 1 d . . .
H8A H 0.6006 0.4606 0.6149 0.057 Uiso 1 1 calc R . .
C9 C 0.6459(7) 0.6058(7) 0.6999(6) 0.0580(19) Uani 1 1 d . . .
H9A H 0.7226 0.6459 0.6740 0.070 Uiso 1 1 calc R . .
C10 C 0.6068(8) 0.6564(7) 0.7739(6) 0.064(2) Uani 1 1 d . . .
H10A H 0.6592 0.7291 0.7997 0.077 Uiso 1 1 calc R . .
C11 C 0.4906(7) 0.6000(6) 0.8098(5) 0.0563(18) Uani 1 1 d . . .
H11A H 0.4637 0.6350 0.8596 0.068 Uiso 1 1 calc R . .
C12 C 0.4137(6) 0.4917(5) 0.7725(4) 0.0404(14) Uani 1 1 d . . .
C13 C 0.2296(6) 0.2898(6) 0.5884(4) 0.0401(14) Uani 1 1 d . . .
C14 C 0.2196(7) 0.3936(7) 0.5558(4) 0.0504(17) Uani 1 1 d . . .
H14A H 0.2837 0.4649 0.5726 0.060 Uiso 1 1 calc R . .
C15 C 0.1147(9) 0.3911(9) 0.4986(5) 0.069(2) Uani 1 1 d . . .
H15A H 0.1080 0.4609 0.4774 0.082 Uiso 1 1 calc R . .
C16 C 0.0210(9) 0.2863(10) 0.4730(6) 0.080(3) Uani 1 1 d . . .
H16A H -0.0498 0.2854 0.4350 0.096 Uiso 1 1 calc R . .
C17 C 0.0304(8) 0.1821(9) 0.5030(6) 0.074(3) Uani 1 1 d . . .
H17A H -0.0325 0.1107 0.4844 0.089 Uiso 1 1 calc R . .
C18 C 0.1338(7) 0.1848(7) 0.5606(5) 0.0550(18) Uani 1 1 d . . .
H18A H 0.1396 0.1145 0.5814 0.066 Uiso 1 1 calc R . .
C19 C 0.0702(6) 0.3459(5) 0.7778(4) 0.0371(13) Uani 1 1 d . . .
C20 C 0.1785(6) 0.4444(5) 0.7768(4) 0.0366(13) Uani 1 1 d . . .
C21 C 0.1673(8) 0.5488(6) 0.7461(5) 0.0503(17) Uani 1 1 d . . .
H21A H 0.2410 0.6151 0.7480 0.060 Uiso 1 1 calc R . .
C22 C 0.0473(9) 0.5530(7) 0.7132(5) 0.060(2) Uani 1 1 d . . .
H22A H 0.0396 0.6229 0.6926 0.072 Uiso 1 1 calc R . .
C23 C -0.0625(8) 0.4563(7) 0.7097(5) 0.061(2) Uani 1 1 d . . .
H23A H -0.1431 0.4598 0.6853 0.074 Uiso 1 1 calc R . .
C24 C -0.0524(7) 0.3518(7) 0.7431(5) 0.0501(17) Uani 1 1 d . . .
H24A H -0.1271 0.2866 0.7423 0.060 Uiso 1 1 calc R . .
C25 C 0.0912(6) 0.2461(5) 0.9391(4) 0.0373(13) Uani 1 1 d . . .
C26 C 0.0894(7) 0.3549(6) 0.9794(5) 0.0512(17) Uani 1 1 d . . .
H26A H 0.0918 0.4175 0.9459 0.061 Uiso 1 1 calc R . .
C27 C 0.0840(8) 0.3711(7) 1.0691(5) 0.0596(19) Uani 1 1 d . . .
H27A H 0.0836 0.4446 1.0954 0.072 Uiso 1 1 calc R . .
C28 C 0.0792(8) 0.2794(8) 1.1196(5) 0.060(2) Uani 1 1 d . . .
H28A H 0.0746 0.2906 1.1798 0.073 Uiso 1 1 calc R . .
C29 C 0.0813(8) 0.1710(7) 1.0807(5) 0.061(2) Uani 1 1 d . . .
H29A H 0.0772 0.1082 1.1145 0.073 Uiso 1 1 calc R . .
C30 C 0.0897(7) 0.1558(6) 0.9915(4) 0.0486(16) Uani 1 1 d . . .
H30A H 0.0945 0.0832 0.9658 0.058 Uiso 1 1 calc R . .
C31 C -0.0662(6) 0.1060(5) 0.7943(4) 0.0376(13) Uani 1 1 d . . .
C32 C -0.0828(7) 0.0212(6) 0.7248(4) 0.0467(15) Uani 1 1 d . . .
H32A H -0.0093 0.0138 0.6950 0.056 Uiso 1 1 calc R . .
C33 C -0.2067(8) -0.0524(7) 0.6990(6) 0.063(2) Uani 1 1 d . . .
H33A H -0.2155 -0.1080 0.6512 0.076 Uiso 1 1 calc R . .
C34 C -0.3213(8) -0.0465(7) 0.7428(5) 0.061(2) Uani 1 1 d . . .
H34A H -0.4050 -0.0966 0.7250 0.074 Uiso 1 1 calc R . .
C35 C -0.3027(7) 0.0373(7) 0.8131(6) 0.060(2) Uani 1 1 d . . .
H35A H -0.3763 0.0446 0.8428 0.071 Uiso 1 1 calc R . .
C36 C -0.1798(7) 0.1100(6) 0.8408(5) 0.0472(16) Uani 1 1 d . . .
H36A H -0.1706 0.1626 0.8905 0.057 Uiso 1 1 calc R . .
C37 C 0.4202(7) 0.1454(6) 0.9480(4) 0.0476(16) Uani 1 1 d . . .
H37A H 0.3398 0.0877 0.9516 0.057 Uiso 1 1 calc R . .
C38 C 0.5173(7) 0.1557(6) 1.0118(4) 0.0490(16) Uani 1 1 d . . .
H38A H 0.5008 0.1071 1.0573 0.059 Uiso 1 1 calc R . .
C39 C 0.6393(7) 0.2381(6) 1.0086(4) 0.0467(16) Uani 1 1 d . . .
C40 C 0.6516(7) 0.3099(7) 0.9407(5) 0.0573(19) Uani 1 1 d . . .
H40A H 0.7303 0.3695 0.9364 0.069 Uiso 1 1 calc R . .
C41 C 0.5495(7) 0.2940(6) 0.8802(5) 0.0535(18) Uani 1 1 d . . .
H41A H 0.5621 0.3436 0.8352 0.064 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
I1 Cu1 2.6779(10) . ?
Cu1 N1 2.092(5) . ?
Cu1 P1 2.2817(18) . ?
Cu1 P2 2.3012(17) . ?
P1 C13 1.821(6) . ?
P1 C1 1.824(6) . ?
P1 C7 1.840(6) . ?
P2 C31 1.819(6) . ?
P2 C25 1.835(6) . ?
P2 C19 1.837(6) . ?
O1 C12 1.392(8) . ?
O1 C20 1.397(7) . ?
N1 C37 1.326(8) . ?
N1 C41 1.337(9) . ?
N2 C39 1.355(9) . ?
C1 C2 1.372(10) . ?
C1 C6 1.387(9) . ?
C2 C3 1.398(11) . ?
C3 C4 1.350(13) . ?
C4 C5 1.355(13) . ?
C5 C6 1.381(11) . ?
C7 C12 1.391(9) . ?
C7 C8 1.399(9) . ?
C8 C9 1.378(10) . ?
C9 C10 1.370(12) . ?
C10 C11 1.369(11) . ?
C11 C12 1.375(9) . ?
C13 C18 1.385(10) . ?
C13 C14 1.390(9) . ?
C14 C15 1.383(10) . ?
C15 C16 1.367(13) . ?
C16 C17 1.376(14) . ?
C17 C18 1.375(11) . ?
C19 C20 1.379(9) . ?
C19 C24 1.403(9) . ?
C20 C21 1.390(9) . ?
C21 C22 1.361(11) . ?
C22 C23 1.371(12) . ?
C23 C24 1.404(10) . ?
C25 C30 1.384(9) . ?
C25 C26 1.388(9) . ?
C26 C27 1.382(10) . ?
C27 C28 1.372(11) . ?
C28 C29 1.377(11) . ?
C29 C30 1.379(10) . ?
C31 C32 1.378(9) . ?
C31 C36 1.419(9) . ?
C32 C33 1.372(10) . ?
C33 C34 1.412(12) . ?
C34 C35 1.377(11) . ?
C35 C36 1.368(10) . ?
C37 C38 1.368(9) . ?
C38 C39 1.378(10) . ?
C39 C40 1.383(10) . ?
C40 C41 1.363(10) . ?

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 111.09(16) . . ?
N1 Cu1 P2 111.63(16) . . ?
P1 Cu1 P2 107.86(6) . . ?
N1 Cu1 I1 99.55(15) . . ?
P1 Cu1 I1 115.29(5) . . ?
P2 Cu1 I1 111.34(6) . . ?
C13 P1 C1 102.1(3) . . ?
C13 P1 C7 105.0(3) . . ?
C1 P1 C7 102.5(3) . . ?
C13 P1 Cu1 113.6(2) . . ?
C1 P1 Cu1 119.7(2) . . ?
C7 P1 Cu1 112.2(2) . . ?
C31 P2 C25 102.2(3) . . ?
C31 P2 C19 101.2(3) . . ?
C25 P2 C19 102.2(3) . . ?
C31 P2 Cu1 121.1(2) . . ?
C25 P2 Cu1 113.9(2) . . ?
C19 P2 Cu1 113.7(2) . . ?
C12 O1 C20 117.0(4) . . ?
C37 N1 C41 114.8(6) . . ?
C37 N1 Cu1 121.4(5) . . ?
C41 N1 Cu1 123.3(4) . . ?
C2 C1 C6 118.3(6) . . ?
C2 C1 P1 118.6(5) . . ?
C6 C1 P1 123.1(5) . . ?
C1 C2 C3 120.5(7) . . ?
C4 C3 C2 119.9(8) . . ?
C3 C4 C5 120.6(8) . . ?
C4 C5 C6 120.3(8) . . ?
C5 C6 C1 120.5(8) . . ?
C12 C7 C8 117.2(6) . . ?
C12 C7 P1 119.5(5) . . ?
C8 C7 P1 122.8(5) . . ?
C9 C8 C7 121.0(7) . . ?
C10 C9 C8 120.1(7) . . ?
C11 C10 C9 120.1(7) . . ?
C10 C11 C12 120.1(7) . . ?
C11 C12 C7 121.4(6) . . ?
C11 C12 O1 118.5(6) . . ?
C7 C12 O1 120.0(5) . . ?
C18 C13 C14 118.3(6) . . ?
C18 C13 P1 116.9(5) . . ?
C14 C13 P1 124.8(5) . . ?
C15 C14 C13 120.3(7) . . ?
C16 C15 C14 120.1(8) . . ?
C15 C16 C17 120.7(8) . . ?
C18 C17 C16 119.2(8) . . ?
C17 C18 C13 121.4(8) . . ?
C20 C19 C24 117.9(6) . . ?
C20 C19 P2 118.4(4) . . ?
C24 C19 P2 123.6(5) . . ?
C19 C20 C21 121.9(6) . . ?
C19 C20 O1 116.2(5) . . ?
C21 C20 O1 121.8(6) . . ?
C22 C21 C20 119.2(7) . . ?
C21 C22 C23 121.3(7) . . ?
C22 C23 C24 119.6(7) . . ?
C19 C24 C23 120.0(7) . . ?
C30 C25 C26 117.9(6) . . ?
C30 C25 P2 117.3(5) . . ?
C26 C25 P2 124.8(5) . . ?
C27 C26 C25 120.6(7) . . ?
C28 C27 C26 120.5(7) . . ?
C27 C28 C29 119.8(7) . . ?
C28 C29 C30 119.6(7) . . ?
C29 C30 C25 121.5(7) . . ?
C32 C31 C36 117.8(6) . . ?
C32 C31 P2 120.1(5) . . ?
C36 C31 P2 122.0(5) . . ?
C33 C32 C31 120.6(7) . . ?
C32 C33 C34 122.1(8) . . ?
C35 C34 C33 116.6(7) . . ?
C36 C35 C34 122.2(7) . . ?
C35 C36 C31 120.5(7) . . ?
N1 C37 C38 124.8(7) . . ?
C37 C38 C39 120.1(6) . . ?
N2 C39 C38 122.4(7) . . ?
N2 C39 C40 122.1(7) . . ?
C38 C39 C40 115.5(6) . . ?
C41 C40 C39 120.6(7) . . ?
N1 C41 C40 124.1(6) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.479
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.131
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1486056'
_audit_update_record             
;
2016-06-16 deposited with the CCDC.
2016-12-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H40 Cl Cu N2 P2'
_chemical_formula_sum            'C43 H40 Cl Cu N2 P2'
_chemical_formula_weight         745.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.703(2)
_cell_length_b                   13.275(3)
_cell_length_c                   15.304(3)
_cell_angle_alpha                82.69(3)
_cell_angle_beta                 71.74(3)
_cell_angle_gamma                68.34(3)
_cell_volume                     1918.8(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6766
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      25.03

_exptl_crystal_description       block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             776
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8223
_exptl_absorpt_correction_T_max  0.8762
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotation anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         None
_diffrn_standards_interval_count None
_diffrn_standards_interval_time  None
_diffrn_standards_decay_%        None
_diffrn_reflns_number            15273
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0607
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         25.03
_reflns_number_total             6766
_reflns_number_gt                5053
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID AUTO'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0550P)²+0.6782P] 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         6766
_refine_ls_number_parameters     442
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1233
_refine_ls_wR_factor_gt          0.1054
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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 0.09505(4) 0.74950(3) 0.18814(3) 0.03515(14) Uani 1 1 d . . .
Cl1 Cl -0.10152(10) 0.80511(8) 0.13298(8) 0.0592(3) Uani 1 1 d . . .
P1 P 0.15965(8) 0.56689(6) 0.19915(5) 0.0314(2) Uani 1 1 d . . .
P2 P 0.04098(9) 0.85661(7) 0.30901(6) 0.0364(2) Uani 1 1 d . . .
N1 N 0.2387(3) 0.7977(2) 0.08177(19) 0.0415(7) Uani 1 1 d . . .
N2 N 0.5158(4) 0.9302(3) -0.1085(3) 0.0909(15) Uani 1 1 d . . .
C1 C 0.1867(3) 0.5047(3) 0.0917(2) 0.0369(8) Uani 1 1 d . . .
C2 C 0.1327(4) 0.4267(3) 0.0859(3) 0.0506(9) Uani 1 1 d . . .
H2A H 0.0766 0.4035 0.1402 0.061 Uiso 1 1 calc R . .
C3 C 0.1594(4) 0.3817(4) 0.0020(3) 0.0694(13) Uani 1 1 d . . .
H3A H 0.1202 0.3292 -0.0013 0.083 Uiso 1 1 calc R . .
C4 C 0.2420(5) 0.4130(4) -0.0753(3) 0.0747(14) Uani 1 1 d . . .
H4A H 0.2621 0.3810 -0.1325 0.090 Uiso 1 1 calc R . .
C5 C 0.2961(5) 0.4896(4) -0.0715(3) 0.0766(14) Uani 1 1 d . . .
H5A H 0.3537 0.5109 -0.1260 0.092 Uiso 1 1 calc R . .
C6 C 0.2675(5) 0.5371(3) 0.0117(2) 0.0611(11) Uani 1 1 d . . .
H6A H 0.3036 0.5920 0.0136 0.073 Uiso 1 1 calc R . .
C7 C 0.0225(3) 0.5235(2) 0.2825(2) 0.0353(7) Uani 1 1 d . . .
C8 C -0.1107(4) 0.5672(3) 0.2716(3) 0.0494(9) Uani 1 1 d . . .
H8A H -0.1267 0.6140 0.2208 0.059 Uiso 1 1 calc R . .
C9 C -0.2208(4) 0.5425(3) 0.3347(3) 0.0611(11) Uani 1 1 d . . .
H9A H -0.3115 0.5713 0.3259 0.073 Uiso 1 1 calc R . .
C10 C -0.2008(4) 0.4772(3) 0.4097(3) 0.0609(12) Uani 1 1 d . . .
H10A H -0.2770 0.4612 0.4530 0.073 Uiso 1 1 calc R . .
C11 C -0.0703(5) 0.4358(4) 0.4212(3) 0.0647(12) Uani 1 1 d . . .
H11A H -0.0561 0.3911 0.4735 0.078 Uiso 1 1 calc R . .
C12 C 0.0430(4) 0.4571(3) 0.3582(2) 0.0493(9) Uani 1 1 d . . .
H12A H 0.1338 0.4265 0.3669 0.059 Uiso 1 1 calc R . .
C13 C 0.3162(3) 0.4839(3) 0.2340(2) 0.0350(7) Uani 1 1 d . . .
C14 C 0.4009(4) 0.3817(3) 0.1998(3) 0.0533(10) Uani 1 1 d . . .
H14A H 0.3811 0.3532 0.1539 0.064 Uiso 1 1 calc R . .
C15 C 0.5143(4) 0.3206(4) 0.2319(3) 0.0696(13) Uani 1 1 d . . .
H15A H 0.5712 0.2503 0.2081 0.083 Uiso 1 1 calc R . .
C16 C 0.5454(4) 0.3603(4) 0.2976(3) 0.0664(12) Uani 1 1 d . . .
H16A H 0.6234 0.3179 0.3193 0.080 Uiso 1 1 calc R . .
C17 C 0.4628(4) 0.4623(4) 0.3320(3) 0.0603(11) Uani 1 1 d . . .
H17A H 0.4833 0.4909 0.3776 0.072 Uiso 1 1 calc R . .
C18 C 0.3499(4) 0.5227(3) 0.2996(2) 0.0462(9) Uani 1 1 d . . .
H18A H 0.2938 0.5932 0.3233 0.055 Uiso 1 1 calc R . .
C19 C -0.1125(3) 0.8591(3) 0.4057(2) 0.0391(8) Uani 1 1 d . . .
C20 C -0.1442(4) 0.7655(3) 0.4280(3) 0.0515(10) Uani 1 1 d . . .
H20A H -0.0874 0.7028 0.3918 0.062 Uiso 1 1 calc R . .
C21 C -0.2561(4) 0.7608(3) 0.5014(3) 0.0589(11) Uani 1 1 d . . .
H21A H -0.2751 0.6952 0.5159 0.071 Uiso 1 1 calc R . .
C22 C -0.3402(5) 0.8509(4) 0.5537(3) 0.0753(14) Uani 1 1 d . . .
H22A H -0.4173 0.8479 0.6046 0.090 Uiso 1 1 calc R . .
C23 C -0.3125(5) 0.9447(4) 0.5321(4) 0.0918(19) Uani 1 1 d . . .
H23A H -0.3717 1.0078 0.5674 0.110 Uiso 1 1 calc R . .
C24 C -0.1987(5) 0.9488(3) 0.4592(3) 0.0734(14) Uani 1 1 d . . .
H24A H -0.1796 1.0144 0.4458 0.088 Uiso 1 1 calc R . .
C25 C 0.0086(3) 1.0006(3) 0.2799(2) 0.0407(8) Uani 1 1 d . . .
C26 C -0.0611(4) 1.0445(3) 0.2140(3) 0.0566(10) Uani 1 1 d . . .
H26A H -0.0889 1.0001 0.1855 0.068 Uiso 1 1 calc R . .
C27 C -0.0907(5) 1.1535(3) 0.1893(3) 0.0724(13) Uani 1 1 d . . .
H27A H -0.1395 1.1834 0.1445 0.087 Uiso 1 1 calc R . .
C28 C -0.0497(5) 1.2179(3) 0.2293(3) 0.0698(14) Uani 1 1 d . . .
H28A H -0.0691 1.2922 0.2120 0.084 Uiso 1 1 calc R . .
C29 C 0.0192(5) 1.1748(3) 0.2942(3) 0.0640(13) Uani 1 1 d . . .
H29A H 0.0464 1.2198 0.3226 0.077 Uiso 1 1 calc R . .
C30 C 0.0498(4) 1.0663(3) 0.3193(3) 0.0513(10) Uani 1 1 d . . .
H30A H 0.0993 1.0370 0.3639 0.062 Uiso 1 1 calc R . .
C31 C 0.1811(3) 0.8224(3) 0.3636(2) 0.0385(8) Uani 1 1 d . . .
C32 C 0.1651(4) 0.7970(3) 0.4562(2) 0.0493(9) Uani 1 1 d . . .
H32A H 0.0747 0.8021 0.4959 0.059 Uiso 1 1 calc R . .
C33 C 0.2779(5) 0.7644(4) 0.4921(3) 0.0638(11) Uani 1 1 d . . .
H33A H 0.2647 0.7470 0.5558 0.077 Uiso 1 1 calc R . .
C34 C 0.4092(5) 0.7573(4) 0.4355(3) 0.0676(12) Uani 1 1 d . . .
H34A H 0.4868 0.7353 0.4599 0.081 Uiso 1 1 calc R . .
C35 C 0.4278(4) 0.7825(3) 0.3428(3) 0.0602(11) Uani 1 1 d . . .
H35A H 0.5182 0.7777 0.3035 0.072 Uiso 1 1 calc R . .
C36 C 0.3160(4) 0.8141(3) 0.3076(3) 0.0496(9) Uani 1 1 d . . .
H36A H 0.3302 0.8308 0.2438 0.060 Uiso 1 1 calc R . .
C37 C 0.1959(4) 0.8808(3) 0.0266(2) 0.0457(9) Uani 1 1 d . . .
H37A H 0.0983 0.9106 0.0322 0.055 Uiso 1 1 calc R . .
C38 C 0.2813(4) 0.9266(3) -0.0373(3) 0.0528(10) Uani 1 1 d . . .
H38A H 0.2431 0.9855 -0.0748 0.063 Uiso 1 1 calc R . .
C39 C 0.4262(4) 0.8860(3) -0.0473(3) 0.0567(11) Uani 1 1 d . . .
C40 C 0.4725(4) 0.7986(3) 0.0093(3) 0.0537(10) Uani 1 1 d . . .
H40A H 0.5694 0.7670 0.0055 0.064 Uiso 1 1 calc R . .
C41 C 0.3781(4) 0.7584(3) 0.0703(2) 0.0456(9) Uani 1 1 d . . .
H41A H 0.4133 0.6981 0.1076 0.055 Uiso 1 1 calc R . .
C42 C 0.6640(5) 0.8900(4) -0.1138(4) 0.108(2) Uani 1 1 d . . .
H42A H 0.7112 0.9339 -0.1584 0.130 Uiso 1 1 calc R . .
H42B H 0.7066 0.8143 -0.1334 0.130 Uiso 1 1 calc R . .
H42C H 0.6742 0.8947 -0.0531 0.130 Uiso 1 1 calc R . .
C43 C 0.4690(6) 1.0125(5) -0.1734(4) 0.125(3) Uani 1 1 d . . .
H43A H 0.5464 1.0370 -0.2092 0.150 Uiso 1 1 calc R . .
H43B H 0.3905 1.0739 -0.1403 0.150 Uiso 1 1 calc R . .
H43C H 0.4382 0.9828 -0.2149 0.150 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 2.077(3) . ?
Cu1 P1 2.2616(11) . ?
Cu1 P2 2.2735(12) . ?
Cu1 Cl1 2.3436(12) . ?
P1 C1 1.828(3) . ?
P1 C13 1.832(3) . ?
P1 C7 1.837(3) . ?
P2 C19 1.827(3) . ?
P2 C31 1.828(4) . ?
P2 C25 1.835(3) . ?
N1 C37 1.332(4) . ?
N1 C41 1.347(4) . ?
N2 C39 1.361(5) . ?
N2 C43 1.435(6) . ?
N2 C42 1.454(6) . ?
C1 C2 1.382(5) . ?
C1 C6 1.382(5) . ?
C2 C3 1.388(5) . ?
C3 C4 1.358(7) . ?
C4 C5 1.357(7) . ?
C5 C6 1.389(6) . ?
C7 C8 1.383(5) . ?
C7 C12 1.387(5) . ?
C8 C9 1.385(5) . ?
C9 C10 1.371(6) . ?
C10 C11 1.359(6) . ?
C11 C12 1.390(5) . ?
C13 C18 1.378(5) . ?
C13 C14 1.382(5) . ?
C14 C15 1.386(6) . ?
C15 C16 1.368(6) . ?
C16 C17 1.378(6) . ?
C17 C18 1.381(5) . ?
C19 C20 1.380(5) . ?
C19 C24 1.380(5) . ?
C20 C21 1.377(5) . ?
C21 C22 1.369(6) . ?
C22 C23 1.362(6) . ?
C23 C24 1.382(6) . ?
C25 C30 1.379(5) . ?
C25 C26 1.384(5) . ?
C26 C27 1.391(6) . ?
C27 C28 1.370(7) . ?
C28 C29 1.364(7) . ?
C29 C30 1.386(5) . ?
C31 C32 1.386(5) . ?
C31 C36 1.400(5) . ?
C32 C33 1.384(6) . ?
C33 C34 1.377(6) . ?
C34 C35 1.385(6) . ?
C35 C36 1.368(6) . ?
C37 C38 1.364(5) . ?
C38 C39 1.405(5) . ?
C39 C40 1.391(5) . ?
C40 C41 1.362(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 P1 111.60(8) . . ?
N1 Cu1 P2 105.72(9) . . ?
P1 Cu1 P2 123.32(4) . . ?
N1 Cu1 Cl1 102.10(9) . . ?
P1 Cu1 Cl1 104.57(5) . . ?
P2 Cu1 Cl1 107.49(5) . . ?
C1 P1 C13 102.98(15) . . ?
C1 P1 C7 103.84(15) . . ?
C13 P1 C7 101.93(15) . . ?
C1 P1 Cu1 112.83(11) . . ?
C13 P1 Cu1 121.36(11) . . ?
C7 P1 Cu1 111.98(11) . . ?
C19 P2 C31 103.26(15) . . ?
C19 P2 C25 103.18(15) . . ?
C31 P2 C25 102.30(16) . . ?
C19 P2 Cu1 117.53(12) . . ?
C31 P2 Cu1 113.82(11) . . ?
C25 P2 Cu1 114.87(12) . . ?
C37 N1 C41 114.8(3) . . ?
C37 N1 Cu1 121.0(2) . . ?
C41 N1 Cu1 123.6(2) . . ?
C39 N2 C43 121.2(4) . . ?
C39 N2 C42 120.6(4) . . ?
C43 N2 C42 118.1(4) . . ?
C2 C1 C6 118.3(3) . . ?
C2 C1 P1 124.0(3) . . ?
C6 C1 P1 117.6(3) . . ?
C1 C2 C3 120.9(4) . . ?
C4 C3 C2 119.6(4) . . ?
C5 C4 C3 120.6(4) . . ?
C4 C5 C6 120.3(4) . . ?
C1 C6 C5 120.2(4) . . ?
C8 C7 C12 119.1(3) . . ?
C8 C7 P1 116.9(3) . . ?
C12 C7 P1 123.9(3) . . ?
C7 C8 C9 120.0(4) . . ?
C10 C9 C8 121.0(4) . . ?
C11 C10 C9 118.9(4) . . ?
C10 C11 C12 121.5(4) . . ?
C7 C12 C11 119.5(4) . . ?
C18 C13 C14 117.8(3) . . ?
C18 C13 P1 119.0(3) . . ?
C14 C13 P1 123.1(3) . . ?
C13 C14 C15 120.6(4) . . ?
C16 C15 C14 120.8(4) . . ?
C15 C16 C17 119.5(4) . . ?
C16 C17 C18 119.4(4) . . ?
C13 C18 C17 122.0(3) . . ?
C20 C19 C24 117.4(3) . . ?
C20 C19 P2 118.6(2) . . ?
C24 C19 P2 124.1(3) . . ?
C21 C20 C19 121.6(3) . . ?
C22 C21 C20 119.9(4) . . ?
C23 C22 C21 119.6(4) . . ?
C22 C23 C24 120.4(4) . . ?
C19 C24 C23 121.1(4) . . ?
C30 C25 C26 118.9(4) . . ?
C30 C25 P2 124.0(3) . . ?
C26 C25 P2 117.1(3) . . ?
C25 C26 C27 120.2(4) . . ?
C28 C27 C26 120.2(5) . . ?
C29 C28 C27 119.7(4) . . ?
C28 C29 C30 120.8(4) . . ?
C25 C30 C29 120.2(4) . . ?
C32 C31 C36 117.4(3) . . ?
C32 C31 P2 124.2(3) . . ?
C36 C31 P2 118.2(3) . . ?
C33 C32 C31 121.4(4) . . ?
C34 C33 C32 119.9(4) . . ?
C33 C34 C35 119.7(4) . . ?
C36 C35 C34 120.1(4) . . ?
C35 C36 C31 121.5(4) . . ?
N1 C37 C38 125.1(3) . . ?
C37 C38 C39 119.4(3) . . ?
N2 C39 C40 122.0(4) . . ?
N2 C39 C38 121.9(4) . . ?
C40 C39 C38 116.1(3) . . ?
C41 C40 C39 119.7(4) . . ?
N1 C41 C40 124.9(3) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.076
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1486059'
_audit_update_record             
;
2016-06-16 deposited with the CCDC.
2016-12-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H38 Cu I N2 O P2, C2 H5 O0.5'
_chemical_formula_sum            'C45 H43 Cu I N2 O1.50 P2'
_chemical_formula_weight         888.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

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                   28.381(6)
_cell_length_b                   18.459(4)
_cell_length_c                   17.950(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 119.86(3)
_cell_angle_gamma                90.00
_cell_volume                     8156(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7183
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      25.03

_exptl_crystal_description       block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3608
_exptl_absorpt_coefficient_mu    1.409
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6613
_exptl_absorpt_correction_T_max  0.8272
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotation anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         None
_diffrn_standards_interval_count None
_diffrn_standards_interval_time  None
_diffrn_standards_decay_%        None
_diffrn_reflns_number            30846
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         25.03
_reflns_number_total             7183
_reflns_number_gt                5681
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID AUTO'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0399P)²+13.2310P] 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         7183
_refine_ls_number_parameters     474
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.0938
_refine_ls_wR_factor_gt          0.0842
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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
I1 I 0.691805(11) 0.095607(16) 0.593763(19) 0.05377(10) Uani 1 1 d . . .
Cu1 Cu 0.630803(17) 0.17354(2) 0.63556(3) 0.03476(12) Uani 1 1 d . . .
P1 P 0.68453(3) 0.19956(5) 0.77870(5) 0.0306(2) Uani 1 1 d . . .
P2 P 0.59869(4) 0.27769(5) 0.55701(5) 0.0337(2) Uani 1 1 d . . .
O1 O 0.58840(10) 0.30241(13) 0.70538(14) 0.0374(6) Uani 1 1 d . . .
N1 N 0.56965(12) 0.10697(17) 0.62754(19) 0.0397(7) Uani 1 1 d . . .
N2 N 0.45111(15) -0.0237(2) 0.6345(3) 0.0619(10) Uani 1 1 d . . .
C1 C 0.72568(13) 0.1279(2) 0.8528(2) 0.0332(8) Uani 1 1 d . . .
C2 C 0.70499(17) 0.0581(2) 0.8376(3) 0.0494(10) Uani 1 1 d . . .
H2A H 0.6733 0.0474 0.7867 0.059 Uiso 1 1 calc R . .
C3 C 0.73131(19) 0.0041(2) 0.8980(3) 0.0625(12) Uani 1 1 d . . .
H3A H 0.7166 -0.0423 0.8882 0.075 Uiso 1 1 calc R . .
C4 C 0.7796(2) 0.0190(3) 0.9733(3) 0.0606(12) Uani 1 1 d . . .
H4A H 0.7970 -0.0168 1.0146 0.073 Uiso 1 1 calc R . .
C5 C 0.80088(19) 0.0866(3) 0.9855(3) 0.0603(12) Uani 1 1 d . . .
H5A H 0.8339 0.0963 1.0346 0.072 Uiso 1 1 calc R . .
C6 C 0.77452(16) 0.1415(2) 0.9264(2) 0.0492(10) Uani 1 1 d . . .
H6A H 0.7898 0.1876 0.9363 0.059 Uiso 1 1 calc R . .
C7 C 0.73398(13) 0.27199(19) 0.8010(2) 0.0358(8) Uani 1 1 d . . .
C8 C 0.76001(15) 0.2717(2) 0.7526(2) 0.0465(9) Uani 1 1 d . . .
H8A H 0.7538 0.2341 0.7142 0.056 Uiso 1 1 calc R . .
C9 C 0.79510(18) 0.3272(3) 0.7618(3) 0.0655(13) Uani 1 1 d . . .
H9A H 0.8126 0.3269 0.7296 0.079 Uiso 1 1 calc R . .
C10 C 0.80431(18) 0.3826(3) 0.8181(3) 0.0657(13) Uani 1 1 d . . .
H10A H 0.8275 0.4203 0.8233 0.079 Uiso 1 1 calc R . .
C11 C 0.77936(18) 0.3828(2) 0.8668(3) 0.0614(12) Uani 1 1 d . . .
H11A H 0.7863 0.4200 0.9058 0.074 Uiso 1 1 calc R . .
C12 C 0.74408(16) 0.3278(2) 0.8579(2) 0.0462(9) Uani 1 1 d . . .
H12A H 0.7270 0.3284 0.8906 0.055 Uiso 1 1 calc R . .
C13 C 0.64629(14) 0.23150(19) 0.8308(2) 0.0333(8) Uani 1 1 d . . .
C14 C 0.65509(15) 0.2049(2) 0.9097(2) 0.0393(8) Uani 1 1 d . . .
H14A H 0.6832 0.1720 0.9397 0.047 Uiso 1 1 calc R . .
C15 C 0.62344(15) 0.2258(2) 0.9442(2) 0.0431(9) Uani 1 1 d . . .
H15A H 0.6302 0.2070 0.9967 0.052 Uiso 1 1 calc R . .
C16 C 0.58199(15) 0.2743(2) 0.9013(2) 0.0450(10) Uani 1 1 d . . .
H16A H 0.5608 0.2886 0.9248 0.054 Uiso 1 1 calc R . .
C17 C 0.57159(15) 0.3021(2) 0.8224(2) 0.0420(9) Uani 1 1 d . . .
H17A H 0.5437 0.3353 0.7930 0.050 Uiso 1 1 calc R . .
C18 C 0.60358(14) 0.27944(19) 0.7889(2) 0.0347(8) Uani 1 1 d . . .
C19 C 0.62022(14) 0.3605(2) 0.6220(2) 0.0364(8) Uani 1 1 d . . .
C20 C 0.61422(13) 0.3622(2) 0.6947(2) 0.0340(8) Uani 1 1 d . . .
C21 C 0.63037(17) 0.4211(2) 0.7493(3) 0.0484(10) Uani 1 1 d . . .
H21A H 0.6245 0.4217 0.7958 0.058 Uiso 1 1 calc R . .
C22 C 0.65525(18) 0.4789(2) 0.7345(3) 0.0550(11) Uani 1 1 d . . .
H22A H 0.6675 0.5180 0.7722 0.066 Uiso 1 1 calc R . .
C23 C 0.66193(18) 0.4785(2) 0.6637(3) 0.0563(11) Uani 1 1 d . . .
H23A H 0.6784 0.5176 0.6532 0.068 Uiso 1 1 calc R . .
C24 C 0.64435(17) 0.4206(2) 0.6085(3) 0.0485(10) Uani 1 1 d . . .
H24A H 0.6488 0.4216 0.5605 0.058 Uiso 1 1 calc R . .
C25 C 0.52505(14) 0.2901(2) 0.4949(2) 0.0392(9) Uani 1 1 d . . .
C26 C 0.49998(17) 0.3568(3) 0.4756(3) 0.0574(11) Uani 1 1 d . . .
H26A H 0.5209 0.3984 0.4974 0.069 Uiso 1 1 calc R . .
C27 C 0.44389(19) 0.3628(3) 0.4240(3) 0.0730(15) Uani 1 1 d . . .
H27A H 0.4279 0.4085 0.4119 0.088 Uiso 1 1 calc R . .
C28 C 0.41200(18) 0.3029(4) 0.3909(3) 0.0736(16) Uani 1 1 d . . .
H28A H 0.3746 0.3072 0.3557 0.088 Uiso 1 1 calc R . .
C29 C 0.43654(18) 0.2364(3) 0.4110(3) 0.0666(14) Uani 1 1 d . . .
H29A H 0.4153 0.1950 0.3896 0.080 Uiso 1 1 calc R . .
C30 C 0.49167(15) 0.2296(3) 0.4620(2) 0.0501(10) Uani 1 1 d . . .
H30A H 0.5071 0.1837 0.4748 0.060 Uiso 1 1 calc R . .
C31 C 0.61861(15) 0.2950(2) 0.4760(2) 0.0393(8) Uani 1 1 d . . .
C32 C 0.58172(19) 0.3014(3) 0.3893(2) 0.0624(13) Uani 1 1 d . . .
H32A H 0.5447 0.2977 0.3699 0.075 Uiso 1 1 calc R . .
C33 C 0.5997(2) 0.3132(3) 0.3307(3) 0.0837(18) Uani 1 1 d . . .
H33A H 0.5748 0.3169 0.2723 0.100 Uiso 1 1 calc R . .
C34 C 0.6542(2) 0.3194(3) 0.3592(4) 0.0808(17) Uani 1 1 d . . .
H34A H 0.6661 0.3282 0.3203 0.097 Uiso 1 1 calc R . .
C35 C 0.6910(2) 0.3126(3) 0.4445(3) 0.0681(14) Uani 1 1 d . . .
H35A H 0.7279 0.3172 0.4638 0.082 Uiso 1 1 calc R . .
C36 C 0.67347(17) 0.2987(3) 0.5022(3) 0.0558(11) Uani 1 1 d . . .
H36A H 0.6989 0.2917 0.5598 0.067 Uiso 1 1 calc R . .
C37 C 0.53017(15) 0.1333(2) 0.6405(2) 0.0428(9) Uani 1 1 d . . .
H37A H 0.5299 0.1830 0.6489 0.051 Uiso 1 1 calc R . .
C38 C 0.49046(16) 0.0932(2) 0.6423(3) 0.0477(10) Uani 1 1 d . . .
H38A H 0.4644 0.1158 0.6511 0.057 Uiso 1 1 calc R . .
C39 C 0.48881(15) 0.0182(2) 0.6310(2) 0.0455(9) Uani 1 1 d . . .
C40 C 0.52997(16) -0.0104(2) 0.6173(2) 0.0471(9) Uani 1 1 d . . .
H40A H 0.5315 -0.0599 0.6095 0.057 Uiso 1 1 calc R . .
C41 C 0.56766(15) 0.0347(2) 0.6154(2) 0.0445(9) Uani 1 1 d . . .
H41A H 0.5937 0.0140 0.6051 0.053 Uiso 1 1 calc R . .
C42 C 0.40471(18) 0.0075(3) 0.6362(3) 0.0715(14) Uani 1 1 d . . .
H42A H 0.3879 0.0432 0.5917 0.086 Uiso 1 1 calc R . .
H42B H 0.4166 0.0299 0.6910 0.086 Uiso 1 1 calc R . .
H42C H 0.3789 -0.0300 0.6271 0.086 Uiso 1 1 calc R . .
C43 C 0.4508(2) -0.1021(3) 0.6258(4) 0.0747(14) Uani 1 1 d . . .
H43B H 0.4229 -0.1225 0.6346 0.090 Uiso 1 1 calc R . .
H43C H 0.4855 -0.1212 0.6678 0.090 Uiso 1 1 calc R . .
H43A H 0.4440 -0.1142 0.5693 0.090 Uiso 1 1 calc R . .
O2 O 0.5000 0.4686(4) 0.7500 0.111(2) Uani 1 2 d S . .
C44 C 0.4872(5) 0.5086(5) 0.6794(6) 0.176(4) Uani 1 1 d . . .
H44A H 0.4626 0.5467 0.6754 0.212 Uiso 1 1 calc R . .
H44B H 0.5202 0.5317 0.6875 0.212 Uiso 1 1 calc R . .
C45 C 0.4653(5) 0.4743(5) 0.6071(6) 0.214(7) Uani 1 1 d . . .
H45C H 0.4579 0.5077 0.5615 0.321 Uiso 1 1 calc R . .
H45D H 0.4319 0.4524 0.5970 0.321 Uiso 1 1 calc R . .
H45A H 0.4897 0.4374 0.6090 0.321 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
I1 Cu1 2.6312(6) . ?
Cu1 N1 2.072(3) . ?
Cu1 P2 2.2880(11) . ?
Cu1 P1 2.2925(13) . ?
P1 C1 1.827(4) . ?
P1 C7 1.833(4) . ?
P1 C13 1.847(3) . ?
P2 C25 1.828(4) . ?
P2 C31 1.832(3) . ?
P2 C19 1.834(4) . ?
O1 C20 1.390(4) . ?
O1 C18 1.403(4) . ?
N1 C37 1.344(5) . ?
N1 C41 1.349(5) . ?
N2 C39 1.346(5) . ?
N2 C42 1.452(5) . ?
N2 C43 1.455(6) . ?
C1 C6 1.381(5) . ?
C1 C2 1.385(5) . ?
C2 C3 1.386(6) . ?
C3 C4 1.391(7) . ?
C4 C5 1.354(7) . ?
C5 C6 1.387(6) . ?
C7 C12 1.377(5) . ?
C7 C8 1.392(5) . ?
C8 C9 1.380(6) . ?
C9 C10 1.369(7) . ?
C10 C11 1.372(7) . ?
C11 C12 1.378(6) . ?
C13 C18 1.382(5) . ?
C13 C14 1.399(5) . ?
C14 C15 1.377(5) . ?
C15 C16 1.370(5) . ?
C16 C17 1.393(5) . ?
C17 C18 1.381(5) . ?
C19 C24 1.386(5) . ?
C19 C20 1.399(5) . ?
C20 C21 1.379(5) . ?
C21 C22 1.377(6) . ?
C22 C23 1.376(6) . ?
C23 C24 1.372(6) . ?
C25 C26 1.377(6) . ?
C25 C30 1.390(6) . ?
C26 C27 1.391(6) . ?
C27 C28 1.364(8) . ?
C28 C29 1.368(8) . ?
C29 C30 1.369(6) . ?
C31 C32 1.382(5) . ?
C31 C36 1.386(5) . ?
C32 C33 1.397(6) . ?
C33 C34 1.369(7) . ?
C34 C35 1.363(7) . ?
C35 C36 1.378(6) . ?
C37 C38 1.363(5) . ?
C38 C39 1.397(6) . ?
C39 C40 1.410(5) . ?
C40 C41 1.368(5) . ?
O2 C44 1.351(8) 2_656 ?
O2 C44 1.351(8) . ?
C44 C45 1.291(11) . ?

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 113.11(9) . . ?
N1 Cu1 P1 105.59(9) . . ?
P2 Cu1 P1 110.69(4) . . ?
N1 Cu1 I1 107.65(8) . . ?
P2 Cu1 I1 113.61(3) . . ?
P1 Cu1 I1 105.62(3) . . ?
C1 P1 C7 103.12(16) . . ?
C1 P1 C13 100.74(15) . . ?
C7 P1 C13 103.65(16) . . ?
C1 P1 Cu1 119.45(12) . . ?
C7 P1 Cu1 114.01(11) . . ?
C13 P1 Cu1 113.82(12) . . ?
C25 P2 C31 101.83(16) . . ?
C25 P2 C19 101.63(17) . . ?
C31 P2 C19 102.85(17) . . ?
C25 P2 Cu1 117.67(13) . . ?
C31 P2 Cu1 116.76(12) . . ?
C19 P2 Cu1 113.85(11) . . ?
C20 O1 C18 119.0(3) . . ?
C37 N1 C41 114.5(3) . . ?
C37 N1 Cu1 121.0(3) . . ?
C41 N1 Cu1 124.4(2) . . ?
C39 N2 C42 121.6(4) . . ?
C39 N2 C43 121.9(4) . . ?
C42 N2 C43 116.1(4) . . ?
C6 C1 C2 118.8(4) . . ?
C6 C1 P1 122.6(3) . . ?
C2 C1 P1 118.4(3) . . ?
C1 C2 C3 120.3(4) . . ?
C2 C3 C4 120.3(4) . . ?
C5 C4 C3 118.9(4) . . ?
C4 C5 C6 121.5(4) . . ?
C1 C6 C5 120.1(4) . . ?
C12 C7 C8 119.1(4) . . ?
C12 C7 P1 124.1(3) . . ?
C8 C7 P1 116.6(3) . . ?
C9 C8 C7 119.8(4) . . ?
C10 C9 C8 120.3(4) . . ?
C9 C10 C11 120.1(4) . . ?
C10 C11 C12 120.1(4) . . ?
C7 C12 C11 120.5(4) . . ?
C18 C13 C14 116.3(3) . . ?
C18 C13 P1 120.4(2) . . ?
C14 C13 P1 123.1(3) . . ?
C15 C14 C13 122.0(4) . . ?
C16 C15 C14 120.0(3) . . ?
C15 C16 C17 120.1(3) . . ?
C18 C17 C16 118.6(4) . . ?
C17 C18 C13 123.1(3) . . ?
C17 C18 O1 117.1(3) . . ?
C13 C18 O1 119.7(3) . . ?
C24 C19 C20 116.5(3) . . ?
C24 C19 P2 126.4(3) . . ?
C20 C19 P2 117.1(3) . . ?
C21 C20 O1 122.6(3) . . ?
C21 C20 C19 121.9(3) . . ?
O1 C20 C19 115.4(3) . . ?
C22 C21 C20 119.7(4) . . ?
C23 C22 C21 119.6(4) . . ?
C24 C23 C22 120.2(4) . . ?
C23 C24 C19 122.1(4) . . ?
C26 C25 C30 116.9(4) . . ?
C26 C25 P2 123.7(3) . . ?
C30 C25 P2 119.3(3) . . ?
C25 C26 C27 121.1(5) . . ?
C28 C27 C26 121.0(5) . . ?
C27 C28 C29 118.2(4) . . ?
C28 C29 C30 121.3(5) . . ?
C29 C30 C25 121.4(5) . . ?
C32 C31 C36 118.1(3) . . ?
C32 C31 P2 123.3(3) . . ?
C36 C31 P2 118.5(3) . . ?
C31 C32 C33 120.3(4) . . ?
C34 C33 C32 119.9(5) . . ?
C35 C34 C33 120.3(4) . . ?
C34 C35 C36 119.9(4) . . ?
C35 C36 C31 121.3(4) . . ?
N1 C37 C38 125.3(4) . . ?
C37 C38 C39 120.3(4) . . ?
N2 C39 C38 122.1(4) . . ?
N2 C39 C40 122.7(4) . . ?
C38 C39 C40 115.1(3) . . ?
C41 C40 C39 120.2(4) . . ?
N1 C41 C40 124.6(4) . . ?
C44 O2 C44 113.8(11) 2_656 . ?
C45 C44 O2 116.5(9) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.080
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1486057'
_audit_update_record             
;
2016-06-16 deposited with the CCDC.
2016-12-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H36 Cu I N2 P2'
_chemical_formula_sum            'C82 H72 Cu2 I2 N4 P4'
_chemical_formula_weight         1618.20

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           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                   10.694(2)
_cell_length_b                   19.225(4)
_cell_length_c                   20.708(4)
_cell_angle_alpha                115.96(3)
_cell_angle_beta                 102.47(3)
_cell_angle_gamma                90.49(3)
_cell_volume                     3711.5(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12651
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      25.03

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1632
_exptl_absorpt_coefficient_mu    1.537
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6641
_exptl_absorpt_correction_T_max  0.7384
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotation anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         None
_diffrn_standards_interval_count None
_diffrn_standards_interval_time  None
_diffrn_standards_decay_%        None
_diffrn_reflns_number            28370
_diffrn_reflns_av_R_equivalents  0.1006
_diffrn_reflns_av_sigmaI/netI    0.1367
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         25.03
_reflns_number_total             12651
_reflns_number_gt                6388
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID AUTO'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0138P)²+5.7036P] 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         12651
_refine_ls_number_parameters     847
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1517
_refine_ls_R_factor_gt           0.0666
_refine_ls_wR_factor_ref         0.1221
_refine_ls_wR_factor_gt          0.0975
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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
I1 I 1.12921(7) 0.35806(3) 0.11306(3) 0.0606(2) Uani 1 1 d . . .
I2 I 0.64054(6) 0.88739(3) 0.11341(3) 0.05330(19) Uani 1 1 d . . .
Cu1 Cu 0.97240(10) 0.41236(5) 0.20243(5) 0.0384(3) Uani 1 1 d . . .
Cu2 Cu 0.48575(10) 0.93102(5) 0.20624(5) 0.0369(3) Uani 1 1 d . . .
P1 P 1.0253(2) 0.54363(10) 0.25467(11) 0.0364(5) Uani 1 1 d . . .
P2 P 0.9886(2) 0.33966(10) 0.26567(12) 0.0364(5) Uani 1 1 d . . .
P3 P 0.5056(2) 1.06422(10) 0.26599(11) 0.0340(5) Uani 1 1 d . . .
P4 P 0.5321(2) 0.85083(11) 0.26087(12) 0.0373(5) Uani 1 1 d . . .
N1 N 0.7837(7) 0.3887(3) 0.1412(4) 0.0459(18) Uani 1 1 d . . .
N2 N 0.4000(8) 0.3264(4) 0.0215(4) 0.076(2) Uani 1 1 d . . .
H2A H 0.3411 0.3533 0.0394 0.092 Uiso 1 1 calc R . .
H2B H 0.3800 0.2867 -0.0214 0.092 Uiso 1 1 calc R . .
N3 N 0.2968(7) 0.8984(3) 0.1428(4) 0.0402(17) Uani 1 1 d . . .
N4 N -0.0854(8) 0.8522(5) 0.0243(5) 0.090(3) Uani 1 1 d . . .
H4A H -0.1033 0.8418 -0.0217 0.109 Uiso 1 1 calc R . .
H4B H -0.1467 0.8539 0.0457 0.109 Uiso 1 1 calc R . .
C1 C 0.9305(8) 0.5999(4) 0.3194(4) 0.034(2) Uani 1 1 d . . .
C2 C 0.8872(10) 0.6691(4) 0.3262(5) 0.058(3) Uani 1 1 d . . .
H2C H 0.9047 0.6903 0.2960 0.069 Uiso 1 1 calc R . .
C3 C 0.8184(10) 0.7070(5) 0.3774(6) 0.076(3) Uani 1 1 d . . .
H3A H 0.7881 0.7534 0.3806 0.092 Uiso 1 1 calc R . .
C4 C 0.7934(9) 0.6799(4) 0.4226(5) 0.058(3) Uani 1 1 d . . .
H4C H 0.7495 0.7082 0.4583 0.069 Uiso 1 1 calc R . .
C5 C 0.8318(10) 0.6108(4) 0.4170(5) 0.059(3) Uani 1 1 d . . .
H5A H 0.8120 0.5906 0.4475 0.070 Uiso 1 1 calc R . .
C6 C 0.9003(9) 0.5710(4) 0.3656(5) 0.053(3) Uani 1 1 d . . .
H6A H 0.9270 0.5237 0.3617 0.064 Uiso 1 1 calc R . .
C7 C 1.1894(8) 0.5804(4) 0.3105(5) 0.041(2) Uani 1 1 d . . .
C8 C 1.2901(10) 0.5636(5) 0.2753(6) 0.057(3) Uani 1 1 d . . .
H8A H 1.2717 0.5388 0.2238 0.068 Uiso 1 1 calc R . .
C9 C 1.4167(10) 0.5833(6) 0.3155(7) 0.073(3) Uani 1 1 d . . .
H9A H 1.4832 0.5711 0.2914 0.087 Uiso 1 1 calc R . .
C10 C 1.4437(10) 0.6209(5) 0.3912(7) 0.070(3) Uani 1 1 d . . .
H10A H 1.5292 0.6347 0.4183 0.084 Uiso 1 1 calc R . .
C11 C 1.3472(10) 0.6386(5) 0.4278(6) 0.061(3) Uani 1 1 d . . .
H11A H 1.3664 0.6641 0.4793 0.073 Uiso 1 1 calc R . .
C12 C 1.2212(8) 0.6180(4) 0.3869(5) 0.041(2) Uani 1 1 d . . .
H12A H 1.1554 0.6299 0.4116 0.050 Uiso 1 1 calc R . .
C13 C 1.0086(9) 0.5868(4) 0.1917(5) 0.046(2) Uani 1 1 d . . .
C14 C 1.0683(10) 0.6590(5) 0.2110(5) 0.065(3) Uani 1 1 d . . .
H14A H 1.1214 0.6876 0.2582 0.078 Uiso 1 1 calc R . .
C15 C 1.0497(13) 0.6903(7) 0.1595(7) 0.089(4) Uani 1 1 d . . .
H15A H 1.0931 0.7384 0.1723 0.107 Uiso 1 1 calc R . .
C16 C 0.9714(13) 0.6514(7) 0.0937(7) 0.097(4) Uani 1 1 d . . .
H16A H 0.9547 0.6738 0.0615 0.116 Uiso 1 1 calc R . .
C17 C 0.9148(12) 0.5793(7) 0.0722(6) 0.098(4) Uani 1 1 d . . .
H17A H 0.8644 0.5510 0.0242 0.118 Uiso 1 1 calc R . .
C18 C 0.9316(11) 0.5469(5) 0.1217(6) 0.072(3) Uani 1 1 d . . .
H18A H 0.8900 0.4978 0.1068 0.087 Uiso 1 1 calc R . .
C21 C 0.8819(8) 0.3659(4) 0.3279(5) 0.039(2) Uani 1 1 d . . .
C22 C 0.9237(9) 0.4015(4) 0.4041(5) 0.046(2) Uani 1 1 d . . .
H22A H 1.0109 0.4057 0.4259 0.055 Uiso 1 1 calc R . .
C23 C 0.8388(11) 0.4310(4) 0.4490(5) 0.055(3) Uani 1 1 d . . .
H23A H 0.8700 0.4548 0.5002 0.067 Uiso 1 1 calc R . .
C24 C 0.7100(11) 0.4256(5) 0.4190(6) 0.069(3) Uani 1 1 d . . .
H24A H 0.6535 0.4464 0.4491 0.083 Uiso 1 1 calc R . .
C25 C 0.6660(10) 0.3883(5) 0.3430(6) 0.070(3) Uani 1 1 d . . .
H25A H 0.5780 0.3821 0.3219 0.083 Uiso 1 1 calc R . .
C26 C 0.7496(9) 0.3600(4) 0.2971(5) 0.054(2) Uani 1 1 d . . .
H26A H 0.7180 0.3372 0.2459 0.065 Uiso 1 1 calc R . .
C27 C 0.9583(8) 0.2339(4) 0.2142(4) 0.040(2) Uani 1 1 d . . .
C28 C 1.0456(10) 0.1965(5) 0.1741(5) 0.060(3) Uani 1 1 d . . .
H28A H 1.1134 0.2260 0.1726 0.072 Uiso 1 1 calc R . .
C29 C 1.0347(11) 0.1160(5) 0.1359(5) 0.068(3) Uani 1 1 d . . .
H29A H 1.0962 0.0918 0.1106 0.081 Uiso 1 1 calc R . .
C30 C 0.9314(13) 0.0720(5) 0.1356(6) 0.082(4) Uani 1 1 d . . .
H30A H 0.9202 0.0181 0.1080 0.099 Uiso 1 1 calc R . .
C31 C 0.8481(12) 0.1078(5) 0.1755(7) 0.094(4) Uani 1 1 d . . .
H31A H 0.7812 0.0782 0.1775 0.112 Uiso 1 1 calc R . .
C32 C 0.8594(11) 0.1879(5) 0.2137(6) 0.084(4) Uani 1 1 d . . .
H32A H 0.7983 0.2112 0.2398 0.101 Uiso 1 1 calc R . .
C33 C 1.1435(8) 0.3520(4) 0.3274(4) 0.0335(19) Uani 1 1 d . . .
C34 C 1.1774(9) 0.3022(4) 0.3601(5) 0.046(2) Uani 1 1 d . . .
H34A H 1.1188 0.2608 0.3504 0.055 Uiso 1 1 calc R . .
C35 C 1.2985(9) 0.3153(5) 0.4068(5) 0.047(2) Uani 1 1 d . . .
H35A H 1.3221 0.2810 0.4267 0.057 Uiso 1 1 calc R . .
C36 C 1.3842(9) 0.3780(5) 0.4244(5) 0.052(2) Uani 1 1 d . . .
H36A H 1.4635 0.3879 0.4579 0.062 Uiso 1 1 calc R . .
C37 C 1.3516(9) 0.4255(4) 0.3921(5) 0.051(2) Uani 1 1 d . . .
H37A H 1.4107 0.4670 0.4025 0.061 Uiso 1 1 calc R . .
C38 C 1.2344(8) 0.4136(4) 0.3448(5) 0.041(2) Uani 1 1 d . . .
H38A H 1.2148 0.4473 0.3237 0.049 Uiso 1 1 calc R . .
C41 C 0.7446(10) 0.3281(5) 0.0756(5) 0.063(3) Uani 1 1 d . . .
H41A H 0.8077 0.2989 0.0557 0.076 Uiso 1 1 calc R . .
C42 C 0.6210(10) 0.3043(5) 0.0341(5) 0.071(3) Uani 1 1 d . . .
H42A H 0.6017 0.2604 -0.0116 0.085 Uiso 1 1 calc R . .
C43 C 0.5252(9) 0.3466(5) 0.0614(5) 0.049(2) Uani 1 1 d . . .
C44 C 0.5611(9) 0.4091(4) 0.1298(5) 0.052(2) Uani 1 1 d . . .
H44A H 0.4993 0.4387 0.1509 0.063 Uiso 1 1 calc R . .
C45 C 0.6872(10) 0.4279(4) 0.1668(5) 0.059(3) Uani 1 1 d . . .
H45A H 0.7086 0.4710 0.2132 0.071 Uiso 1 1 calc R . .
C46 C 0.1984(9) 0.9015(4) 0.1748(5) 0.049(2) Uani 1 1 d . . .
H46A H 0.2185 0.9153 0.2252 0.059 Uiso 1 1 calc R . .
C47 C 0.0714(9) 0.8860(5) 0.1383(6) 0.054(2) Uani 1 1 d . . .
H47A H 0.0079 0.8889 0.1635 0.065 Uiso 1 1 calc R . .
C48 C 0.0373(10) 0.8656(5) 0.0625(6) 0.057(3) Uani 1 1 d . . .
C49 C 0.1386(11) 0.8634(6) 0.0303(6) 0.079(3) Uani 1 1 d . . .
H49A H 0.1219 0.8501 -0.0200 0.094 Uiso 1 1 calc R . .
C50 C 0.2633(9) 0.8808(5) 0.0718(5) 0.058(3) Uani 1 1 d . . .
H50A H 0.3286 0.8802 0.0483 0.069 Uiso 1 1 calc R . .
C51 C 0.3971(8) 1.0989(4) 0.3285(4) 0.0334(19) Uani 1 1 d . . .
C52 C 0.4379(9) 1.1248(4) 0.4038(4) 0.044(2) Uani 1 1 d . . .
H52A H 0.5255 1.1317 0.4259 0.053 Uiso 1 1 calc R . .
C53 C 0.3492(10) 1.1407(4) 0.4469(5) 0.050(3) Uani 1 1 d . . .
H53A H 0.3778 1.1591 0.4979 0.060 Uiso 1 1 calc R . .
C54 C 0.2208(10) 1.1296(4) 0.4150(6) 0.054(3) Uani 1 1 d . . .
H54A H 0.1615 1.1388 0.4439 0.065 Uiso 1 1 calc R . .
C55 C 0.1788(9) 1.1048(5) 0.3401(6) 0.059(3) Uani 1 1 d . . .
H55A H 0.0910 1.0987 0.3187 0.071 Uiso 1 1 calc R . .
C56 C 0.2658(9) 1.0888(4) 0.2964(5) 0.044(2) Uani 1 1 d . . .
H56A H 0.2366 1.0714 0.2455 0.053 Uiso 1 1 calc R . .
C57 C 0.6617(8) 1.1122(4) 0.3288(4) 0.038(2) Uani 1 1 d . . .
C58 C 0.7508(9) 1.0684(5) 0.3455(5) 0.053(2) Uani 1 1 d . . .
H58A H 0.7341 1.0144 0.3213 0.064 Uiso 1 1 calc R . .
C59 C 0.8629(10) 1.1029(5) 0.3969(6) 0.069(3) Uani 1 1 d . . .
H59A H 0.9221 1.0717 0.4071 0.083 Uiso 1 1 calc R . .
C60 C 0.8928(11) 1.1827(5) 0.4347(6) 0.072(3) Uani 1 1 d . . .
H60A H 0.9685 1.2058 0.4715 0.087 Uiso 1 1 calc R . .
C61 C 0.8073(11) 1.2258(5) 0.4160(5) 0.064(3) Uani 1 1 d . . .
H61A H 0.8267 1.2796 0.4384 0.077 Uiso 1 1 calc R . .
C62 C 0.6927(9) 1.1923(4) 0.3649(5) 0.056(3) Uani 1 1 d . . .
H62A H 0.6347 1.2238 0.3542 0.067 Uiso 1 1 calc R . .
C63 C 0.4664(8) 1.1140(4) 0.2091(4) 0.041(2) Uani 1 1 d . . .
C64 C 0.4800(10) 1.0796(5) 0.1380(5) 0.066(3) Uani 1 1 d . . .
H64A H 0.5086 1.0307 0.1200 0.079 Uiso 1 1 calc R . .
C65 C 0.4526(12) 1.1150(6) 0.0915(6) 0.092(4) Uani 1 1 d . . .
H65A H 0.4620 1.0897 0.0432 0.111 Uiso 1 1 calc R . .
C66 C 0.4117(11) 1.1875(7) 0.1173(7) 0.083(4) Uani 1 1 d . . .
H66A H 0.3941 1.2122 0.0870 0.100 Uiso 1 1 calc R . .
C67 C 0.3970(9) 1.2231(5) 0.1880(6) 0.060(3) Uani 1 1 d . . .
H67A H 0.3688 1.2722 0.2055 0.072 Uiso 1 1 calc R . .
C68 C 0.4233(9) 1.1875(4) 0.2342(5) 0.055(3) Uani 1 1 d . . .
H68A H 0.4121 1.2127 0.2821 0.066 Uiso 1 1 calc R . .
C71 C 0.6975(8) 0.8683(4) 0.3152(5) 0.040(2) Uani 1 1 d . . .
C72 C 0.7295(10) 0.9021(4) 0.3916(5) 0.054(2) Uani 1 1 d . . .
H72A H 0.6637 0.9131 0.4164 0.065 Uiso 1 1 calc R . .
C73 C 0.8547(11) 0.9198(5) 0.4321(6) 0.063(3) Uani 1 1 d . . .
H73A H 0.8733 0.9440 0.4835 0.076 Uiso 1 1 calc R . .
C74 C 0.9528(11) 0.9019(5) 0.3966(7) 0.072(3) Uani 1 1 d . . .
H74A H 1.0380 0.9124 0.4238 0.086 Uiso 1 1 calc R . .
C75 C 0.9244(11) 0.8688(6) 0.3212(7) 0.072(3) Uani 1 1 d . . .
H75A H 0.9911 0.8570 0.2972 0.087 Uiso 1 1 calc R . .
C76 C 0.7985(11) 0.8524(5) 0.2800(5) 0.061(3) Uani 1 1 d . . .
H76A H 0.7809 0.8308 0.2287 0.074 Uiso 1 1 calc R . .
C77 C 0.5054(9) 0.7469(4) 0.1983(5) 0.042(2) Uani 1 1 d . . .
C78 C 0.5902(12) 0.6954(5) 0.1972(6) 0.098(4) Uani 1 1 d . . .
H78A H 0.6705 0.7135 0.2307 0.118 Uiso 1 1 calc R . .
C79 C 0.5636(15) 0.6164(6) 0.1483(9) 0.127(6) Uani 1 1 d . . .
H79A H 0.6257 0.5828 0.1479 0.152 Uiso 1 1 calc R . .
C80 C 0.4461(16) 0.5897(6) 0.1016(7) 0.096(4) Uani 1 1 d . . .
H80A H 0.4258 0.5368 0.0698 0.116 Uiso 1 1 calc R . .
C81 C 0.3574(13) 0.6388(6) 0.1005(6) 0.106(5) Uani 1 1 d . . .
H81A H 0.2771 0.6204 0.0671 0.127 Uiso 1 1 calc R . .
C82 C 0.3882(11) 0.7174(5) 0.1500(6) 0.084(4) Uani 1 1 d . . .
H82A H 0.3263 0.7511 0.1499 0.101 Uiso 1 1 calc R . .
C83 C 0.4384(8) 0.8582(4) 0.3283(4) 0.036(2) Uani 1 1 d . . .
C84 C 0.4032(9) 0.9289(5) 0.3679(5) 0.058(3) Uani 1 1 d . . .
H84A H 0.4237 0.9710 0.3597 0.070 Uiso 1 1 calc R . .
C85 C 0.3359(10) 0.9380(5) 0.4211(5) 0.074(3) Uani 1 1 d . . .
H85A H 0.3094 0.9862 0.4474 0.089 Uiso 1 1 calc R . .
C86 C 0.3084(10) 0.8777(6) 0.4351(6) 0.068(3) Uani 1 1 d . . .
H86A H 0.2665 0.8849 0.4722 0.081 Uiso 1 1 calc R . .
C87 C 0.3424(10) 0.8076(6) 0.3949(6) 0.070(3) Uani 1 1 d . . .
H87A H 0.3203 0.7655 0.4028 0.084 Uiso 1 1 calc R . .
C88 C 0.4097(10) 0.7968(5) 0.3420(5) 0.060(3) Uani 1 1 d . . .
H88A H 0.4355 0.7483 0.3158 0.073 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
I1 Cu1 2.6470(14) . ?
I2 Cu2 2.6695(14) . ?
Cu1 N1 2.064(7) . ?
Cu1 P1 2.276(2) . ?
Cu1 P2 2.282(2) . ?
Cu2 N3 2.077(7) . ?
Cu2 P4 2.280(2) . ?
Cu2 P3 2.288(2) . ?
P1 C13 1.809(7) . ?
P1 C7 1.817(9) . ?
P1 C1 1.825(8) . ?
P2 C33 1.801(8) . ?
P2 C21 1.815(8) . ?
P2 C27 1.821(7) . ?
P3 C63 1.805(7) . ?
P3 C57 1.821(9) . ?
P3 C51 1.835(8) . ?
P4 C71 1.818(9) . ?
P4 C77 1.821(8) . ?
P4 C83 1.846(7) . ?
N1 C41 1.318(10) . ?
N1 C45 1.347(11) . ?
N2 C43 1.363(11) . ?
N3 C50 1.319(10) . ?
N3 C46 1.349(10) . ?
N4 C48 1.335(11) . ?
C1 C2 1.371(9) . ?
C1 C6 1.387(9) . ?
C2 C3 1.366(11) . ?
C3 C4 1.324(11) . ?
C4 C5 1.357(10) . ?
C5 C6 1.374(10) . ?
C7 C12 1.379(10) . ?
C7 C8 1.391(11) . ?
C8 C9 1.377(12) . ?
C9 C10 1.369(13) . ?
C10 C11 1.369(13) . ?
C11 C12 1.376(11) . ?
C13 C18 1.366(12) . ?
C13 C14 1.371(10) . ?
C14 C15 1.419(11) . ?
C15 C16 1.312(14) . ?
C16 C17 1.346(13) . ?
C17 C18 1.397(12) . ?
C21 C22 1.379(10) . ?
C21 C26 1.402(11) . ?
C22 C23 1.386(11) . ?
C23 C24 1.365(13) . ?
C24 C25 1.379(13) . ?
C25 C26 1.386(11) . ?
C27 C32 1.368(11) . ?
C27 C28 1.380(11) . ?
C28 C29 1.386(11) . ?
C29 C30 1.384(13) . ?
C30 C31 1.334(14) . ?
C31 C32 1.379(11) . ?
C33 C38 1.390(9) . ?
C33 C34 1.405(9) . ?
C34 C35 1.385(11) . ?
C35 C36 1.371(10) . ?
C36 C37 1.356(10) . ?
C37 C38 1.361(11) . ?
C41 C42 1.360(12) . ?
C42 C43 1.375(12) . ?
C43 C44 1.365(11) . ?
C44 C45 1.357(12) . ?
C46 C47 1.362(12) . ?
C47 C48 1.401(12) . ?
C48 C49 1.382(13) . ?
C49 C50 1.369(12) . ?
C51 C52 1.376(10) . ?
C51 C56 1.390(11) . ?
C52 C53 1.386(10) . ?
C53 C54 1.360(12) . ?
C54 C55 1.371(12) . ?
C55 C56 1.382(11) . ?
C57 C58 1.365(11) . ?
C57 C62 1.384(9) . ?
C58 C59 1.352(12) . ?
C59 C60 1.378(11) . ?
C60 C61 1.346(13) . ?
C61 C62 1.366(12) . ?
C63 C64 1.367(10) . ?
C63 C68 1.398(10) . ?
C64 C65 1.390(11) . ?
C65 C66 1.371(13) . ?
C66 C67 1.364(13) . ?
C67 C68 1.387(10) . ?
C71 C72 1.381(11) . ?
C71 C76 1.393(11) . ?
C72 C73 1.367(12) . ?
C73 C74 1.369(13) . ?
C74 C75 1.362(13) . ?
C75 C76 1.380(13) . ?
C77 C78 1.345(12) . ?
C77 C82 1.357(12) . ?
C78 C79 1.391(13) . ?
C79 C80 1.344(16) . ?
C80 C81 1.347(15) . ?
C81 C82 1.391(12) . ?
C83 C84 1.353(10) . ?
C83 C88 1.376(9) . ?
C84 C85 1.391(11) . ?
C85 C86 1.358(10) . ?
C86 C87 1.341(12) . ?
C87 C88 1.380(12) . ?

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 107.01(18) . . ?
N1 Cu1 P2 105.92(18) . . ?
P1 Cu1 P2 125.22(9) . . ?
N1 Cu1 I1 110.04(19) . . ?
P1 Cu1 I1 102.90(7) . . ?
P2 Cu1 I1 105.27(7) . . ?
N3 Cu2 P4 108.29(17) . . ?
N3 Cu2 P3 104.65(18) . . ?
P4 Cu2 P3 126.02(9) . . ?
N3 Cu2 I2 107.62(19) . . ?
P4 Cu2 I2 100.57(7) . . ?
P3 Cu2 I2 108.67(7) . . ?
C13 P1 C7 102.7(4) . . ?
C13 P1 C1 103.4(3) . . ?
C7 P1 C1 102.1(4) . . ?
C13 P1 Cu1 116.4(3) . . ?
C7 P1 Cu1 116.2(2) . . ?
C1 P1 Cu1 114.2(2) . . ?
C33 P2 C21 102.2(4) . . ?
C33 P2 C27 101.1(4) . . ?
C21 P2 C27 104.6(3) . . ?
C33 P2 Cu1 115.6(2) . . ?
C21 P2 Cu1 111.9(2) . . ?
C27 P2 Cu1 119.3(3) . . ?
C63 P3 C57 105.6(3) . . ?
C63 P3 C51 103.4(3) . . ?
C57 P3 C51 101.8(4) . . ?
C63 P3 Cu2 117.1(3) . . ?
C57 P3 Cu2 116.0(2) . . ?
C51 P3 Cu2 111.3(2) . . ?
C71 P4 C77 105.1(4) . . ?
C71 P4 C83 102.4(4) . . ?
C77 P4 C83 102.3(3) . . ?
C71 P4 Cu2 114.1(2) . . ?
C77 P4 Cu2 115.7(3) . . ?
C83 P4 Cu2 115.6(2) . . ?
C41 N1 C45 113.6(8) . . ?
C41 N1 Cu1 122.2(6) . . ?
C45 N1 Cu1 123.9(6) . . ?
C50 N3 C46 115.5(8) . . ?
C50 N3 Cu2 123.7(6) . . ?
C46 N3 Cu2 120.5(6) . . ?
C2 C1 C6 117.2(7) . . ?
C2 C1 P1 124.9(5) . . ?
C6 C1 P1 117.9(5) . . ?
C3 C2 C1 120.1(7) . . ?
C4 C3 C2 122.0(8) . . ?
C3 C4 C5 120.1(8) . . ?
C4 C5 C6 119.1(7) . . ?
C5 C6 C1 121.4(7) . . ?
C12 C7 C8 117.5(8) . . ?
C12 C7 P1 123.5(6) . . ?
C8 C7 P1 118.7(7) . . ?
C9 C8 C7 121.0(10) . . ?
C10 C9 C8 119.5(10) . . ?
C11 C10 C9 121.2(10) . . ?
C10 C11 C12 118.7(10) . . ?
C11 C12 C7 122.2(9) . . ?
C18 C13 C14 117.7(7) . . ?
C18 C13 P1 119.2(6) . . ?
C14 C13 P1 123.1(7) . . ?
C13 C14 C15 120.5(10) . . ?
C16 C15 C14 120.0(10) . . ?
C15 C16 C17 120.8(10) . . ?
C16 C17 C18 120.3(11) . . ?
C13 C18 C17 120.5(9) . . ?
C22 C21 C26 117.6(8) . . ?
C22 C21 P2 124.1(7) . . ?
C26 C21 P2 117.6(7) . . ?
C21 C22 C23 121.6(9) . . ?
C24 C23 C22 120.9(10) . . ?
C23 C24 C25 118.4(10) . . ?
C24 C25 C26 121.6(10) . . ?
C25 C26 C21 119.9(9) . . ?
C32 C27 C28 116.9(7) . . ?
C32 C27 P2 126.0(7) . . ?
C28 C27 P2 117.0(6) . . ?
C27 C28 C29 121.5(8) . . ?
C30 C29 C28 119.5(9) . . ?
C31 C30 C29 119.2(8) . . ?
C30 C31 C32 121.2(10) . . ?
C27 C32 C31 121.6(10) . . ?
C38 C33 C34 117.5(8) . . ?
C38 C33 P2 119.6(5) . . ?
C34 C33 P2 122.9(6) . . ?
C35 C34 C33 119.6(7) . . ?
C36 C35 C34 121.1(7) . . ?
C37 C36 C35 119.1(9) . . ?
C36 C37 C38 121.4(8) . . ?
C37 C38 C33 121.3(7) . . ?
N1 C41 C42 126.3(9) . . ?
C41 C42 C43 118.5(9) . . ?
N2 C43 C44 121.8(8) . . ?
N2 C43 C42 121.0(9) . . ?
C44 C43 C42 117.2(9) . . ?
C45 C44 C43 119.7(8) . . ?
N1 C45 C44 124.7(8) . . ?
N3 C46 C47 124.4(9) . . ?
C46 C47 C48 119.4(9) . . ?
N4 C48 C49 121.9(10) . . ?
N4 C48 C47 122.2(10) . . ?
C49 C48 C47 115.9(9) . . ?
C50 C49 C48 120.4(10) . . ?
N3 C50 C49 124.3(9) . . ?
C52 C51 C56 119.0(8) . . ?
C52 C51 P3 123.1(7) . . ?
C56 C51 P3 117.4(6) . . ?
C51 C52 C53 120.5(9) . . ?
C54 C53 C52 120.3(9) . . ?
C53 C54 C55 119.9(9) . . ?
C54 C55 C56 120.5(9) . . ?
C55 C56 C51 119.8(9) . . ?
C58 C57 C62 117.4(8) . . ?
C58 C57 P3 119.2(6) . . ?
C62 C57 P3 123.2(6) . . ?
C59 C58 C57 120.6(8) . . ?
C58 C59 C60 122.4(9) . . ?
C61 C60 C59 117.0(10) . . ?
C60 C61 C62 121.7(9) . . ?
C61 C62 C57 120.9(8) . . ?
C64 C63 C68 117.1(7) . . ?
C64 C63 P3 119.6(6) . . ?
C68 C63 P3 123.2(6) . . ?
C63 C64 C65 122.5(8) . . ?
C66 C65 C64 119.5(10) . . ?
C67 C66 C65 119.2(9) . . ?
C66 C67 C68 121.2(8) . . ?
C67 C68 C63 120.3(8) . . ?
C72 C71 C76 117.3(9) . . ?
C72 C71 P4 122.6(7) . . ?
C76 C71 P4 119.9(7) . . ?
C73 C72 C71 122.1(9) . . ?
C72 C73 C74 119.9(10) . . ?
C75 C74 C73 119.5(11) . . ?
C74 C75 C76 121.0(10) . . ?
C75 C76 C71 120.2(9) . . ?
C78 C77 C82 116.3(8) . . ?
C78 C77 P4 125.8(8) . . ?
C82 C77 P4 117.9(7) . . ?
C77 C78 C79 123.0(12) . . ?
C80 C79 C78 118.6(12) . . ?
C79 C80 C81 120.8(11) . . ?
C80 C81 C82 118.8(12) . . ?
C77 C82 C81 122.4(10) . . ?
C84 C83 C88 119.8(7) . . ?
C84 C83 P4 117.1(5) . . ?
C88 C83 P4 123.1(6) . . ?
C83 C84 C85 119.3(7) . . ?
C86 C85 C84 121.0(8) . . ?
C87 C86 C85 119.2(9) . . ?
C86 C87 C88 121.1(8) . . ?
C83 C88 C87 119.6(8) . . ?

_diffrn_measured_fraction_theta_max 0.965
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.965
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.113
