# 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_s59_fin
_database_code_depnum_ccdc_archive 'CCDC 1420907'
_audit_update_record             
;
2015-11-13 deposited with the CCDC.
2015-11-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
'[?u2(?-I)(?4-I)(?-P,N-(1-(pyridyl-2-yl)phospholane)]2'
_chemical_name_common            ?
_chemical_formula_moiety         'C18 H24 Cu4 I4 N2 P2'
_chemical_formula_sum            'C18 H24 Cu4 I4 N2 P2'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless

_diffrn_ambient_temperature      150(2)
_chemical_formula_weight         1092.13

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'

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

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

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

_cell_length_a                   9.0224(8)
_cell_length_b                   9.4377(8)
_cell_length_c                   9.4869(8)
_cell_angle_alpha                66.6150(10)
_cell_angle_beta                 77.0120(10)
_cell_angle_gamma                64.3900(10)
_cell_volume                     667.24(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4110
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      29.21
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.718
_exptl_crystal_F_000             504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    7.901
_shelx_estimated_absorpt_T_min   0.301
_shelx_estimated_absorpt_T_max   0.505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.301
_exptl_absorpt_correction_T_max  0.505
_exptl_absorpt_process_details   Sadabs

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              BrukerSmartApex2
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5279
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_av_R_equivalents  0.0144
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.344
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             2595
_reflns_number_gt                2450
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Diamond Version 3.2k'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1000P)²+0.2978P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2595
_refine_ls_number_parameters     136
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0225
_refine_ls_wR_factor_ref         0.0949
_refine_ls_wR_factor_gt          0.0919
_refine_ls_goodness_of_fit_ref   0.813
_refine_ls_restrained_S_all      0.813
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I2 I 0.72752(3) 0.84840(3) 0.40091(3) 0.02215(13) Uani 1 1 d . . . . .
I1 I 0.60429(4) 0.68887(3) 0.87019(3) 0.02809(13) Uani 1 1 d . . . . .
Cu1 Cu 0.48033(7) 0.80996(7) 0.60663(6) 0.02698(16) Uani 1 1 d . . . . .
Cu2 Cu 0.41567(9) 1.01851(8) 0.31855(8) 0.0399(2) Uani 1 1 d . . . . .
P3 P 0.29828(13) 0.72738(13) 0.57684(12) 0.0173(2) Uani 1 1 d . . . . .
N1 N 0.3009(4) 0.9039(4) 0.2727(4) 0.0202(7) Uani 1 1 d . . . . .
C1 C 0.2707(6) 0.9514(6) 0.1245(5) 0.0286(10) Uani 1 1 d . . . . .
H9 H 0.2976 1.0415 0.0507 0.034 Uiso 1 1 calc R U . . .
C2 C 0.2021(6) 0.8744(7) 0.0753(5) 0.0319(10) Uani 1 1 d . . . . .
H12 H 0.1826 0.9112 -0.0301 0.038 Uiso 1 1 calc R U . . .
C3 C 0.1624(6) 0.7437(6) 0.1814(6) 0.0293(10) Uani 1 1 d . . . . .
H11 H 0.1158 0.6883 0.1506 0.035 Uiso 1 1 calc R U . . .
C4 C 0.1920(6) 0.6950(6) 0.3338(5) 0.0247(9) Uani 1 1 d . . . . .
H10 H 0.1658 0.6050 0.4087 0.030 Uiso 1 1 calc R U . . .
C5 C 0.2604(5) 0.7774(5) 0.3781(5) 0.0189(8) Uani 1 1 d . . . . .
C6 C 0.3192(5) 0.5075(5) 0.6775(5) 0.0231(9) Uani 1 1 d . . . . .
H8 H 0.3494 0.4488 0.6026 0.028 Uiso 1 1 calc R U . . .
H7 H 0.4059 0.4484 0.7519 0.028 Uiso 1 1 calc R U . . .
C7 C 0.1532(6) 0.5109(5) 0.7610(5) 0.0265(9) Uani 1 1 d . . . . .
H6 H 0.1675 0.4082 0.8520 0.032 Uiso 1 1 calc R U . . .
H1 H 0.0803 0.5190 0.6918 0.032 Uiso 1 1 calc R U . . .
C8 C 0.0799(6) 0.6646(6) 0.8099(5) 0.0248(9) Uani 1 1 d . . . . .
H2 H -0.0360 0.6849 0.8499 0.030 Uiso 1 1 calc R U . . .
H3 H 0.1431 0.6482 0.8918 0.030 Uiso 1 1 calc R U . . .
C9 C 0.0893(5) 0.8119(5) 0.6678(5) 0.0215(8) Uani 1 1 d . . . . .
H4 H 0.0762 0.9067 0.6968 0.026 Uiso 1 1 calc R U . . .
H5 H 0.0032 0.8497 0.5975 0.026 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I2 Cu1 2.6637(6) . ?
I2 Cu2 2.6817(7) . ?
I2 Cu1 2.9271(7) 2_676 ?
I1 Cu2 2.5797(7) 2_676 ?
I1 Cu1 2.5870(6) . ?
Cu1 P3 2.2080(11) . ?
Cu1 Cu2 2.5553(8) 2_676 ?
Cu1 Cu2 2.6716(8) . ?
Cu1 I2 2.9271(7) 2_676 ?
Cu2 N1 1.994(3) . ?
Cu2 Cu1 2.5553(8) 2_676 ?
Cu2 I1 2.5797(6) 2_676 ?
P3 C5 1.827(4) . ?
P3 C6 1.850(4) . ?
P3 C9 1.858(4) . ?
N1 C1 1.348(6) . ?
N1 C5 1.351(5) . ?
C1 C2 1.385(7) . ?
C1 H9 0.9500 . ?
C2 C3 1.377(7) . ?
C2 H12 0.9500 . ?
C3 C4 1.383(7) . ?
C3 H11 0.9500 . ?
C4 C5 1.398(6) . ?
C4 H10 0.9500 . ?
C6 C7 1.522(6) . ?
C6 H8 0.9900 . ?
C6 H7 0.9900 . ?
C7 C8 1.524(6) . ?
C7 H6 0.9900 . ?
C7 H1 0.9900 . ?
C8 C9 1.523(6) . ?
C8 H2 0.9900 . ?
C8 H3 0.9900 . ?
C9 H4 0.9900 . ?
C9 H5 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I2 Cu2 59.97(2) . . ?
Cu1 I2 Cu1 76.80(2) . 2_676 ?
Cu2 I2 Cu1 53.989(17) . 2_676 ?
Cu2 I1 Cu1 59.285(19) 2_676 . ?
P3 Cu1 Cu2 156.95(4) . 2_676 ?
P3 Cu1 I1 120.02(4) . . ?
Cu2 Cu1 I1 60.216(19) 2_676 . ?
P3 Cu1 I2 123.68(4) . . ?
Cu2 Cu1 I2 74.71(2) 2_676 . ?
I1 Cu1 I2 104.44(2) . . ?
P3 Cu1 Cu2 83.52(3) . . ?
Cu2 Cu1 Cu2 96.58(3) 2_676 . ?
I1 Cu1 Cu2 156.07(3) . . ?
I2 Cu1 Cu2 60.35(2) . . ?
P3 Cu1 I2 101.28(3) . 2_676 ?
Cu2 Cu1 I2 58.10(2) 2_676 2_676 ?
I1 Cu1 I2 100.00(2) . 2_676 ?
I2 Cu1 I2 103.20(2) . 2_676 ?
Cu2 Cu1 I2 68.74(2) . 2_676 ?
N1 Cu2 Cu1 171.26(11) . 2_676 ?
N1 Cu2 I1 118.41(10) . 2_676 ?
Cu1 Cu2 I1 60.50(2) 2_676 2_676 ?
N1 Cu2 Cu1 96.28(10) . . ?
Cu1 Cu2 Cu1 83.42(3) 2_676 . ?
I1 Cu2 Cu1 143.44(3) 2_676 . ?
N1 Cu2 I2 119.45(10) . . ?
Cu1 Cu2 I2 67.91(2) 2_676 . ?
I1 Cu2 I2 107.00(2) 2_676 . ?
Cu1 Cu2 I2 59.679(18) . . ?
C5 P3 C6 105.80(19) . . ?
C5 P3 C9 103.83(19) . . ?
C6 P3 C9 93.45(19) . . ?
C5 P3 Cu1 115.77(13) . . ?
C6 P3 Cu1 119.65(14) . . ?
C9 P3 Cu1 115.18(15) . . ?
C1 N1 C5 118.7(4) . . ?
C1 N1 Cu2 116.9(3) . . ?
C5 N1 Cu2 124.3(3) . . ?
N1 C1 C2 122.8(4) . . ?
N1 C1 H9 118.6 . . ?
C2 C1 H9 118.6 . . ?
C3 C2 C1 119.1(4) . . ?
C3 C2 H12 120.5 . . ?
C1 C2 H12 120.5 . . ?
C2 C3 C4 118.5(4) . . ?
C2 C3 H11 120.8 . . ?
C4 C3 H11 120.8 . . ?
C3 C4 C5 120.4(4) . . ?
C3 C4 H10 119.8 . . ?
C5 C4 H10 119.8 . . ?
N1 C5 C4 120.6(4) . . ?
N1 C5 P3 115.6(3) . . ?
C4 C5 P3 123.9(3) . . ?
C7 C6 P3 107.0(3) . . ?
C7 C6 H8 110.3 . . ?
P3 C6 H8 110.3 . . ?
C7 C6 H7 110.3 . . ?
P3 C6 H7 110.3 . . ?
H8 C6 H7 108.6 . . ?
C6 C7 C8 106.1(4) . . ?
C6 C7 H6 110.5 . . ?
C8 C7 H6 110.5 . . ?
C6 C7 H1 110.5 . . ?
C8 C7 H1 110.5 . . ?
H6 C7 H1 108.7 . . ?
C9 C8 C7 107.0(3) . . ?
C9 C8 H2 110.3 . . ?
C7 C8 H2 110.3 . . ?
C9 C8 H3 110.3 . . ?
C7 C8 H3 110.3 . . ?
H2 C8 H3 108.6 . . ?
C8 C9 P3 103.9(3) . . ?
C8 C9 H4 111.0 . . ?
P3 C9 H4 111.0 . . ?
C8 C9 H5 111.0 . . ?
P3 C9 H5 111.0 . . ?
H4 C9 H5 109.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 -1.0(7) . . . . ?
Cu2 N1 C1 C2 175.5(4) . . . . ?
N1 C1 C2 C3 0.1(8) . . . . ?
C1 C2 C3 C4 0.4(7) . . . . ?
C2 C3 C4 C5 0.1(7) . . . . ?
C1 N1 C5 C4 1.5(6) . . . . ?
Cu2 N1 C5 C4 -174.8(3) . . . . ?
C1 N1 C5 P3 -177.7(3) . . . . ?
Cu2 N1 C5 P3 6.1(4) . . . . ?
C3 C4 C5 N1 -1.1(7) . . . . ?
C3 C4 C5 P3 178.0(4) . . . . ?
C6 P3 C5 N1 -156.4(3) . . . . ?
C9 P3 C5 N1 105.9(3) . . . . ?
Cu1 P3 C5 N1 -21.4(3) . . . . ?
C6 P3 C5 C4 24.5(4) . . . . ?
C9 P3 C5 C4 -73.2(4) . . . . ?
Cu1 P3 C5 C4 159.5(3) . . . . ?
C5 P3 C6 C7 -98.0(3) . . . . ?
C9 P3 C6 C7 7.4(3) . . . . ?
Cu1 P3 C6 C7 129.0(3) . . . . ?
P3 C6 C7 C8 -33.3(4) . . . . ?
C6 C7 C8 C9 50.7(5) . . . . ?
C7 C8 C9 P3 -43.3(4) . . . . ?
C5 P3 C9 C8 127.5(3) . . . . ?
C6 P3 C9 C8 20.3(3) . . . . ?
Cu1 P3 C9 C8 -104.9(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C9 H4 I2 0.99 3.23 3.984(4) 134.2 2_676
C8 H3 I1 0.99 3.28 4.011(4) 132.1 2_667
C8 H2 I1 0.99 3.19 4.117(5) 155.9 1_455
C7 H6 I1 0.99 3.30 3.902(5) 120.6 2_667
C6 H7 I1 0.99 3.29 4.030(4) 133.1 2_667
C6 H8 I2 0.99 3.18 3.919(4) 132.5 2_666
C9 H4 I2 0.99 3.23 3.984(4) 134.2 2_676
C8 H3 I1 0.99 3.28 4.011(4) 132.1 2_667
C8 H2 I1 0.99 3.19 4.117(5) 155.9 1_455
C7 H6 I1 0.99 3.30 3.902(5) 120.6 2_667
C6 H7 I1 0.99 3.29 4.030(4) 133.1 2_667
C6 H8 I2 0.99 3.18 3.919(4) 132.5 2_666
C9 H4 I2 0.99 3.23 3.984(4) 134.2 2_676
C8 H3 I1 0.99 3.28 4.011(4) 132.1 2_667
C8 H2 I1 0.99 3.19 4.117(5) 155.9 1_455
C7 H6 I1 0.99 3.30 3.902(5) 120.6 2_667
C6 H7 I1 0.99 3.29 4.030(4) 133.1 2_667
C6 H8 I2 0.99 3.18 3.919(4) 132.5 2_666
C6 H8 I2 0.99 3.18 3.919(4) 132.5 2_666
C6 H7 I1 0.99 3.29 4.030(4) 133.1 2_667
C7 H6 I1 0.99 3.30 3.902(5) 120.6 2_667
C8 H2 I1 0.99 3.19 4.117(5) 155.9 1_455
C8 H3 I1 0.99 3.28 4.011(4) 132.1 2_667
C9 H4 I2 0.99 3.23 3.984(4) 134.2 2_676

_refine_diff_density_max         1.039
_refine_diff_density_min         -1.607
_refine_diff_density_rms         0.114

_shelxl_version_number           2013-2

_symmetry_cell_setting           ?
_symmetry_space_group_name_h-m   ?
_symmetry_int_tables_number      ?
_chemical_absolute_configuration ?

####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1420908'
_audit_update_record             
;
2015-11-13 deposited with the CCDC.
2015-11-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
?-Diiodo-?-P,N-(1-(pyridyl-2-yl)phospholane)-bis(?-P-(1-(pyridyl-2-yl)phospholane)dicopper(I)
_chemical_name_common            ?
_chemical_formula_moiety         'C27 H36 Cu2 I2 N3 P3'
_chemical_formula_sum            'C27 H36 Cu2 I2 N3 P3'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless

_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         876.38

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   11.951(4)
_cell_length_b                   18.183(7)
_cell_length_c                   15.128(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.604(4)
_cell_angle_gamma                90.00
_cell_volume                     3208(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9962
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      28.75
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_F_000             1712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    3.421
_shelx_estimated_absorpt_T_min   0.548
_shelx_estimated_absorpt_T_max   0.548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.548
_exptl_absorpt_correction_T_max  0.548
_exptl_absorpt_process_details   Sadabs

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              SmartApex2
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37287
_diffrn_reflns_av_unetI/netI     0.0647
_diffrn_reflns_av_R_equivalents  0.0790
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.777
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7670
_reflns_number_gt                5701
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Diamond Version 3.2k'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'


_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1020P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7670
_refine_ls_number_parameters     359
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0570
_refine_ls_wR_factor_ref         0.1601
_refine_ls_wR_factor_gt          0.1393
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.003

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I -0.00147(3) 1.02399(2) 0.76372(3) 0.02843(13) Uani 1 1 d . . . . .
I2 I 0.29734(3) 0.87177(2) 0.84070(3) 0.03052(13) Uani 1 1 d . . . . .
Cu1 Cu 0.21043(6) 0.99065(4) 0.74153(5) 0.02710(18) Uani 1 1 d . . . . .
Cu2 Cu 0.07189(6) 0.88087(4) 0.76218(5) 0.02699(18) Uani 1 1 d . . . . .
P1A P 0.31403(12) 1.08201(8) 0.81634(9) 0.0221(3) Uani 1 1 d . . . . .
P1 P 0.19866(13) 0.95155(8) 0.60094(9) 0.0235(3) Uani 1 1 d . . . . .
P1B P -0.00948(13) 0.82404(8) 0.86280(10) 0.0259(3) Uani 1 1 d . . . . .
C11A C 0.5500(5) 1.0692(4) 0.9105(4) 0.0329(14) Uani 1 1 d . . . . .
H11A H 0.5263 1.0665 0.9650 0.040 Uiso 1 1 calc R U . . .
N7 N 0.0363(4) 0.8529(3) 0.6273(3) 0.0252(10) Uani 1 1 d . . . . .
C3A C 0.2257(7) 1.2142(4) 0.8471(5) 0.0505(19) Uani 1 1 d . . . . .
H3A1 H 0.2335 1.2672 0.8448 0.061 Uiso 1 1 calc R U . . .
H3A2 H 0.1448 1.2021 0.8357 0.061 Uiso 1 1 calc R U . . .
C6 C 0.0859(5) 0.8817(3) 0.5627(4) 0.0256(12) Uani 1 1 d . . . . .
N7A N 0.5010(5) 1.0803(4) 0.7485(4) 0.0404(14) Uani 1 1 d . . . . .
C6B C -0.1660(5) 0.8119(3) 0.8331(4) 0.0292(13) Uani 1 1 d . . . . .
C6A C 0.4700(5) 1.0772(3) 0.8293(4) 0.0236(11) Uani 1 1 d . . . . .
C5 C 0.3300(5) 0.9082(4) 0.5775(4) 0.0352(14) Uani 1 1 d . . . . .
H51 H 0.3965 0.9207 0.6244 0.042 Uiso 0.49(4) 1 calc R U P A 1
H52 H 0.3221 0.8551 0.5747 0.042 Uiso 0.49(4) 1 calc R U P A 1
H53 H 0.3835 0.8960 0.6336 0.042 Uiso 0.51(4) 1 calc R U P A 2
H54 H 0.3109 0.8636 0.5422 0.042 Uiso 0.51(4) 1 calc R U P A 2
C8 C -0.0466(5) 0.8022(3) 0.6025(4) 0.0323(14) Uani 1 1 d . . . . .
H8 H -0.0810 0.7824 0.6467 0.039 Uiso 1 1 calc R U . . .
C10A C 0.6638(6) 1.0655(4) 0.9093(5) 0.0440(17) Uani 1 1 d . . . . .
H10A H 0.7181 1.0601 0.9632 0.053 Uiso 1 1 calc R U . . .
C11 C 0.0517(5) 0.8595(4) 0.4723(4) 0.0332(14) Uani 1 1 d . . . . .
H11 H 0.0863 0.8797 0.4285 0.040 Uiso 1 1 calc R U . . .
C9A C 0.6980(6) 1.0697(4) 0.8282(5) 0.0419(16) Uani 1 1 d . . . . .
H9A H 0.7751 1.0676 0.8260 0.050 Uiso 1 1 calc R U . . .
C10 C -0.0341(6) 0.8073(4) 0.4484(4) 0.0375(15) Uani 1 1 d . . . . .
H10 H -0.0580 0.7924 0.3885 0.045 Uiso 1 1 calc R U . . .
C2 C 0.1835(7) 1.0170(4) 0.5042(5) 0.0369(16) Uani 1 1 d . . . . .
H21 H 0.1198 1.0031 0.4555 0.044 Uiso 0.49(4) 1 calc R U P A 1
H22 H 0.1710 1.0667 0.5233 0.044 Uiso 0.49(4) 1 calc R U P A 1
C8A C 0.6126(7) 1.0773(4) 0.7496(5) 0.0484(18) Uani 1 1 d . . . . .
H8A H 0.6351 1.0804 0.6946 0.058 Uiso 1 1 calc R U . . .
C5B C 0.0431(6) 0.7345(3) 0.9116(4) 0.0337(14) Uani 1 1 d . . . . .
H5B1 H -0.0028 0.6947 0.8797 0.040 Uiso 1 1 calc R U . . .
H5B2 H 0.1224 0.7271 0.9081 0.040 Uiso 1 1 calc R U . . .
C10B C -0.3216(6) 0.7370(4) 0.7913(5) 0.0445(18) Uani 1 1 d . . . . .
H10B H -0.3510 0.6899 0.7791 0.053 Uiso 1 1 calc R U . . .
C9 C -0.0830(6) 0.7783(4) 0.5140(4) 0.0396(16) Uani 1 1 d . . . . .
H9 H -0.1401 0.7428 0.4995 0.047 Uiso 1 1 calc R U . . .
C2B C 0.0129(6) 0.8712(3) 0.9738(4) 0.0346(14) Uani 1 1 d . . . . .
H2B1 H 0.0628 0.9134 0.9751 0.041 Uiso 1 1 calc R U . . .
H2B2 H -0.0597 0.8879 0.9854 0.041 Uiso 1 1 calc R U . . .
C3B C 0.0687(8) 0.8138(4) 1.0453(5) 0.055(2) Uani 1 1 d . . . . .
H3B1 H 0.1516 0.8180 1.0570 0.065 Uiso 1 1 calc R U . . .
H3B2 H 0.0447 0.8223 1.1017 0.065 Uiso 1 1 calc R U . . .
C5A C 0.2898(5) 1.1004(3) 0.9313(4) 0.0291(13) Uani 1 1 d . . . . .
H5A1 H 0.2174 1.0795 0.9380 0.035 Uiso 1 1 calc R U . . .
H5A2 H 0.3510 1.0795 0.9772 0.035 Uiso 1 1 calc R U . . .
C4B C 0.0321(7) 0.7375(4) 1.0098(5) 0.0509(19) Uani 1 1 d . . . . .
H4B1 H -0.0466 0.7283 1.0137 0.061 Uiso 1 1 calc R U . . .
H4B2 H 0.0806 0.7005 1.0452 0.061 Uiso 1 1 calc R U . . .
C11B C -0.2090(5) 0.7443(3) 0.8176(4) 0.0250(12) Uani 1 1 d . . . . .
H11B H -0.1613 0.7033 0.8252 0.030 Uiso 1 1 calc R U . . .
C4A C 0.2881(7) 1.1846(4) 0.9394(5) 0.0438(17) Uani 1 1 d . . . . .
H4A1 H 0.2481 1.1992 0.9860 0.053 Uiso 1 1 calc R U . . .
H4A2 H 0.3657 1.2037 0.9552 0.053 Uiso 1 1 calc R U . . .
N7B N -0.2360(6) 0.8740(4) 0.8233(5) 0.0572(18) Uani 1 1 d . . . . .
C9B C -0.3976(6) 0.7943(4) 0.7808(5) 0.0436(17) Uani 1 1 d . . . . .
H9B H -0.4761 0.7857 0.7634 0.052 Uiso 1 1 calc R U . . .
C8B C -0.3563(6) 0.8644(4) 0.7962(6) 0.0480(18) Uani 1 1 d . . . . .
H8B H -0.4057 0.9046 0.7891 0.058 Uiso 1 1 calc R U . . .
C3 C 0.290(5) 1.012(3) 0.476(3) 0.067(13) Uani 0.49(4) 1 d . . P A 1
H3A H 0.3440 1.0466 0.5101 0.080 Uiso 0.49(4) 1 calc R U P A 1
H3B H 0.2776 1.0257 0.4123 0.080 Uiso 0.49(4) 1 calc R U P A 1
C4C C 0.342(2) 0.9389(12) 0.4864(16) 0.043(6) Uani 0.49(4) 1 d . . P A 1
H4C1 H 0.4221 0.9419 0.4840 0.051 Uiso 0.49(4) 1 calc R U P A 1
H4C2 H 0.3033 0.9069 0.4379 0.051 Uiso 0.49(4) 1 calc R U P A 1
C3C C 0.285(4) 1.000(3) 0.454(3) 0.046(8) Uani 0.51(4) 1 d . . P A 2
H3C1 H 0.2596 0.9669 0.4035 0.055 Uiso 0.51(4) 1 calc R U P A 2
H3C2 H 0.3131 1.0449 0.4321 0.055 Uiso 0.51(4) 1 calc R U P A 2
C4 C 0.3797(15) 0.9637(12) 0.5259(16) 0.046(5) Uani 0.51(4) 1 d . . P A 2
H4A H 0.4350 0.9404 0.4966 0.055 Uiso 0.51(4) 1 calc R U P A 2
H4B H 0.4193 1.0009 0.5670 0.055 Uiso 0.51(4) 1 calc R U P A 2
C2A C 0.2822(6) 1.1773(3) 0.7769(4) 0.0336(14) Uani 1 1 d . . . . .
H2A1 H 0.3522 1.2028 0.7729 0.040 Uiso 1 1 calc R U . . .
H2A2 H 0.2307 1.1777 0.7177 0.040 Uiso 1 1 calc R U . . .
H23 H 0.089(12) 1.016(7) 0.465(10) 0.040 Uiso 0.51(4) 1 d . U P A 2
H24 H 0.170(13) 1.053(8) 0.514(10) 0.040 Uiso 0.51(4) 1 d . U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.6952(9) . ?
I1 Cu2 2.7477(8) . ?
I2 Cu2 2.7021(8) . ?
I2 Cu1 2.7060(8) . ?
Cu1 P1 2.2177(15) . ?
Cu1 P1A 2.2275(15) . ?
Cu1 Cu2 2.6551(10) . ?
Cu2 N7 2.056(5) . ?
Cu2 P1B 2.2308(16) . ?
P1A C6A 1.834(6) . ?
P1A C2A 1.845(6) . ?
P1A C5A 1.855(6) . ?
P1 C6 1.850(6) . ?
P1 C5 1.858(6) . ?
P1 C2 1.865(7) . ?
P1B C6B 1.839(7) . ?
P1B C5B 1.841(6) . ?
P1B C2B 1.852(6) . ?
C11A C10A 1.366(9) . ?
C11A C6A 1.390(8) . ?
C11A H11A 0.9300 . ?
N7 C8 1.346(7) . ?
N7 C6 1.354(8) . ?
C3A C4A 1.531(10) . ?
C3A C2A 1.532(9) . ?
C3A H3A1 0.9700 . ?
C3A H3A2 0.9700 . ?
C6 C11 1.398(7) . ?
N7A C8A 1.332(9) . ?
N7A C6A 1.353(7) . ?
C6B C11B 1.335(8) . ?
C6B N7B 1.393(9) . ?
C5 C4 1.478(17) . ?
C5 C4C 1.522(17) . ?
C5 H51 0.9700 . ?
C5 H52 0.9700 . ?
C5 H53 0.9700 . ?
C5 H54 0.9700 . ?
C8 C9 1.385(8) . ?
C8 H8 0.9300 . ?
C10A C9A 1.377(10) . ?
C10A H10A 0.9300 . ?
C11 C10 1.386(9) . ?
C11 H11 0.9300 . ?
C9A C8A 1.395(10) . ?
C9A H9A 0.9300 . ?
C10 C9 1.363(10) . ?
C10 H10 0.9300 . ?
C2 C3 1.44(6) . ?
C2 C3C 1.60(5) . ?
C2 H21 0.9700 . ?
C2 H22 0.9700 . ?
C2 H23 1.16(14) . ?
C2 H24 0.70(14) . ?
C8A H8A 0.9300 . ?
C5B C4B 1.520(9) . ?
C5B H5B1 0.9700 . ?
C5B H5B2 0.9700 . ?
C10B C11B 1.323(9) . ?
C10B C9B 1.368(10) . ?
C10B H10B 0.9300 . ?
C9 H9 0.9300 . ?
C2B C3B 1.547(9) . ?
C2B H2B1 0.9700 . ?
C2B H2B2 0.9700 . ?
C3B C4B 1.517(10) . ?
C3B H3B1 0.9700 . ?
C3B H3B2 0.9700 . ?
C5A C4A 1.537(9) . ?
C5A H5A1 0.9700 . ?
C5A H5A2 0.9700 . ?
C4B H4B1 0.9700 . ?
C4B H4B2 0.9700 . ?
C11B H11B 0.9300 . ?
C4A H4A1 0.9700 . ?
C4A H4A2 0.9700 . ?
N7B C8B 1.418(10) . ?
C9B C8B 1.370(10) . ?
C9B H9B 0.9300 . ?
C8B H8B 0.9300 . ?
C3 C4C 1.45(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4C H4C1 0.9700 . ?
C4C H4C2 0.9700 . ?
C3C C4 1.53(5) . ?
C3C H3C1 0.9700 . ?
C3C H3C2 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C2A H2A1 0.9700 . ?
C2A H2A2 0.9700 . ?

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
Cu1 I1 Cu2 58.38(2) . . ?
Cu2 I2 Cu1 58.80(2) . . ?
P1 Cu1 P1A 129.66(6) . . ?
P1 Cu1 Cu2 87.77(5) . . ?
P1A Cu1 Cu2 142.43(5) . . ?
P1 Cu1 I1 109.08(5) . . ?
P1A Cu1 I1 101.66(5) . . ?
Cu2 Cu1 I1 61.80(2) . . ?
P1 Cu1 I2 102.24(5) . . ?
P1A Cu1 I2 102.15(4) . . ?
Cu2 Cu1 I2 60.52(2) . . ?
I1 Cu1 I2 111.59(3) . . ?
N7 Cu2 P1B 122.43(15) . . ?
N7 Cu2 Cu1 93.92(14) . . ?
P1B Cu2 Cu1 143.56(5) . . ?
N7 Cu2 I2 113.04(14) . . ?
P1B Cu2 I2 102.30(5) . . ?
Cu1 Cu2 I2 60.67(2) . . ?
N7 Cu2 I1 104.23(13) . . ?
P1B Cu2 I1 104.22(5) . . ?
Cu1 Cu2 I1 59.82(2) . . ?
I2 Cu2 I1 110.10(3) . . ?
C6A P1A C2A 102.2(3) . . ?
C6A P1A C5A 105.8(3) . . ?
C2A P1A C5A 94.0(3) . . ?
C6A P1A Cu1 117.28(18) . . ?
C2A P1A Cu1 118.9(2) . . ?
C5A P1A Cu1 115.3(2) . . ?
C6 P1 C5 103.7(3) . . ?
C6 P1 C2 104.6(3) . . ?
C5 P1 C2 93.6(3) . . ?
C6 P1 Cu1 114.17(19) . . ?
C5 P1 Cu1 116.1(2) . . ?
C2 P1 Cu1 121.6(2) . . ?
C6B P1B C5B 103.4(3) . . ?
C6B P1B C2B 102.4(3) . . ?
C5B P1B C2B 94.4(3) . . ?
C6B P1B Cu2 117.40(19) . . ?
C5B P1B Cu2 121.5(2) . . ?
C2B P1B Cu2 114.0(2) . . ?
C10A C11A C6A 119.2(6) . . ?
C10A C11A H11A 120.4 . . ?
C6A C11A H11A 120.4 . . ?
C8 N7 C6 118.4(5) . . ?
C8 N7 Cu2 115.2(4) . . ?
C6 N7 Cu2 126.3(4) . . ?
C4A C3A C2A 106.1(6) . . ?
C4A C3A H3A1 110.5 . . ?
C2A C3A H3A1 110.5 . . ?
C4A C3A H3A2 110.5 . . ?
C2A C3A H3A2 110.5 . . ?
H3A1 C3A H3A2 108.7 . . ?
N7 C6 C11 120.9(5) . . ?
N7 C6 P1 116.3(4) . . ?
C11 C6 P1 122.8(5) . . ?
C8A N7A C6A 117.2(6) . . ?
C11B C6B N7B 121.9(6) . . ?
C11B C6B P1B 119.1(5) . . ?
N7B C6B P1B 118.9(5) . . ?
N7A C6A C11A 122.2(6) . . ?
N7A C6A P1A 111.9(4) . . ?
C11A C6A P1A 125.9(5) . . ?
C4 C5 P1 105.3(8) . . ?
C4C C5 P1 105.4(8) . . ?
C4C C5 H51 110.7 . . ?
P1 C5 H51 110.7 . . ?
C4C C5 H52 110.7 . . ?
P1 C5 H52 110.7 . . ?
H51 C5 H52 108.8 . . ?
C4 C5 H53 110.7 . . ?
P1 C5 H53 110.7 . . ?
C4 C5 H54 110.7 . . ?
P1 C5 H54 110.7 . . ?
H53 C5 H54 108.8 . . ?
N7 C8 C9 122.8(6) . . ?
N7 C8 H8 118.6 . . ?
C9 C8 H8 118.6 . . ?
C11A C10A C9A 119.9(7) . . ?
C11A C10A H10A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C10 C11 C6 119.6(6) . . ?
C10 C11 H11 120.2 . . ?
C6 C11 H11 120.2 . . ?
C10A C9A C8A 117.5(7) . . ?
C10A C9A H9A 121.2 . . ?
C8A C9A H9A 121.2 . . ?
C9 C10 C11 119.1(6) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C3 C2 P1 105(2) . . ?
C3C C2 P1 107(2) . . ?
C3 C2 H21 110.8 . . ?
P1 C2 H21 110.8 . . ?
C3 C2 H22 110.8 . . ?
P1 C2 H22 110.8 . . ?
H21 C2 H22 108.9 . . ?
C3C C2 H23 121(7) . . ?
P1 C2 H23 108(7) . . ?
C3C C2 H24 121(10) . . ?
P1 C2 H24 115(10) . . ?
H23 C2 H24 84(10) . . ?
N7A C8A C9A 124.0(6) . . ?
N7A C8A H8A 118.0 . . ?
C9A C8A H8A 118.0 . . ?
C4B C5B P1B 105.4(5) . . ?
C4B C5B H5B1 110.7 . . ?
P1B C5B H5B1 110.7 . . ?
C4B C5B H5B2 110.7 . . ?
P1B C5B H5B2 110.7 . . ?
H5B1 C5B H5B2 108.8 . . ?
C11B C10B C9B 124.4(6) . . ?
C11B C10B H10B 117.8 . . ?
C9B C10B H10B 117.8 . . ?
C10 C9 C8 119.2(6) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C3B C2B P1B 106.0(5) . . ?
C3B C2B H2B1 110.5 . . ?
P1B C2B H2B1 110.5 . . ?
C3B C2B H2B2 110.5 . . ?
P1B C2B H2B2 110.5 . . ?
H2B1 C2B H2B2 108.7 . . ?
C4B C3B C2B 108.8(6) . . ?
C4B C3B H3B1 109.9 . . ?
C2B C3B H3B1 109.9 . . ?
C4B C3B H3B2 109.9 . . ?
C2B C3B H3B2 109.9 . . ?
H3B1 C3B H3B2 108.3 . . ?
C4A C5A P1A 105.2(4) . . ?
C4A C5A H5A1 110.7 . . ?
P1A C5A H5A1 110.7 . . ?
C4A C5A H5A2 110.7 . . ?
P1A C5A H5A2 110.7 . . ?
H5A1 C5A H5A2 108.8 . . ?
C3B C4B C5B 107.4(6) . . ?
C3B C4B H4B1 110.2 . . ?
C5B C4B H4B1 110.2 . . ?
C3B C4B H4B2 110.2 . . ?
C5B C4B H4B2 110.2 . . ?
H4B1 C4B H4B2 108.5 . . ?
C10B C11B C6B 118.1(6) . . ?
C10B C11B H11B 120.9 . . ?
C6B C11B H11B 120.9 . . ?
C3A C4A C5A 106.9(5) . . ?
C3A C4A H4A1 110.3 . . ?
C5A C4A H4A1 110.3 . . ?
C3A C4A H4A2 110.4 . . ?
C5A C4A H4A2 110.4 . . ?
H4A1 C4A H4A2 108.6 . . ?
C6B N7B C8B 118.6(6) . . ?
C10B C9B C8B 118.9(7) . . ?
C10B C9B H9B 120.5 . . ?
C8B C9B H9B 120.5 . . ?
C9B C8B N7B 118.0(7) . . ?
C9B C8B H8B 121.0 . . ?
N7B C8B H8B 121.0 . . ?
C2 C3 C4C 114(4) . . ?
C2 C3 H3A 108.7 . . ?
C4C C3 H3A 108.7 . . ?
C2 C3 H3B 108.7 . . ?
C4C C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
C3 C4C C5 108(2) . . ?
C3 C4C H4C1 110.0 . . ?
C5 C4C H4C1 110.0 . . ?
C3 C4C H4C2 110.0 . . ?
C5 C4C H4C2 110.0 . . ?
H4C1 C4C H4C2 108.4 . . ?
C4 C3C C2 106(3) . . ?
C4 C3C H3C1 110.6 . . ?
C2 C3C H3C1 110.6 . . ?
C4 C3C H3C2 110.6 . . ?
C2 C3C H3C2 110.6 . . ?
H3C1 C3C H3C2 108.7 . . ?
C5 C4 C3C 110(2) . . ?
C5 C4 H4A 109.6 . . ?
C3C C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
C3C C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
C3A C2A P1A 106.2(4) . . ?
C3A C2A H2A1 110.5 . . ?
P1A C2A H2A1 110.5 . . ?
C3A C2A H2A2 110.5 . . ?
P1A C2A H2A2 110.5 . . ?
H2A1 C2A H2A2 108.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 N7 C6 C11 0.1(8) . . . . ?
Cu2 N7 C6 C11 -178.1(4) . . . . ?
C8 N7 C6 P1 179.6(4) . . . . ?
Cu2 N7 C6 P1 1.5(6) . . . . ?
C5 P1 C6 N7 116.5(4) . . . . ?
C2 P1 C6 N7 -146.0(4) . . . . ?
Cu1 P1 C6 N7 -10.8(5) . . . . ?
C5 P1 C6 C11 -64.0(5) . . . . ?
C2 P1 C6 C11 33.5(6) . . . . ?
Cu1 P1 C6 C11 168.8(4) . . . . ?
C5B P1B C6B C11B -24.6(5) . . . . ?
C2B P1B C6B C11B -122.2(5) . . . . ?
Cu2 P1B C6B C11B 112.2(5) . . . . ?
C5B P1B C6B N7B 158.4(5) . . . . ?
C2B P1B C6B N7B 60.7(6) . . . . ?
Cu2 P1B C6B N7B -64.9(5) . . . . ?
C8A N7A C6A C11A -1.7(10) . . . . ?
C8A N7A C6A P1A -180.0(5) . . . . ?
C10A C11A C6A N7A 1.1(10) . . . . ?
C10A C11A C6A P1A 179.1(5) . . . . ?
C2A P1A C6A N7A -68.5(5) . . . . ?
C5A P1A C6A N7A -166.3(4) . . . . ?
Cu1 P1A C6A N7A 63.5(5) . . . . ?
C2A P1A C6A C11A 113.3(6) . . . . ?
C5A P1A C6A C11A 15.5(6) . . . . ?
Cu1 P1A C6A C11A -114.7(5) . . . . ?
C6 P1 C5 C4 129.0(11) . . . . ?
C2 P1 C5 C4 23.0(12) . . . . ?
Cu1 P1 C5 C4 -104.9(11) . . . . ?
C6 P1 C5 C4C 96.8(12) . . . . ?
C2 P1 C5 C4C -9.2(12) . . . . ?
Cu1 P1 C5 C4C -137.1(12) . . . . ?
C6 N7 C8 C9 0.2(9) . . . . ?
Cu2 N7 C8 C9 178.6(5) . . . . ?
C6A C11A C10A C9A 0.1(10) . . . . ?
N7 C6 C11 C10 0.0(9) . . . . ?
P1 C6 C11 C10 -179.5(5) . . . . ?
C11A C10A C9A C8A -0.4(10) . . . . ?
C6 C11 C10 C9 -0.4(9) . . . . ?
C6 P1 C2 C3 -117(2) . . . . ?
C5 P1 C2 C3 -12(2) . . . . ?
Cu1 P1 C2 C3 112(2) . . . . ?
C6 P1 C2 C3C -103.9(17) . . . . ?
C5 P1 C2 C3C 1.2(17) . . . . ?
Cu1 P1 C2 C3C 125.0(17) . . . . ?
C6A N7A C8A C9A 1.4(11) . . . . ?
C10A C9A C8A N7A -0.3(11) . . . . ?
C6B P1B C5B C4B -82.7(5) . . . . ?
C2B P1B C5B C4B 21.2(5) . . . . ?
Cu2 P1B C5B C4B 142.8(4) . . . . ?
C11 C10 C9 C8 0.7(10) . . . . ?
N7 C8 C9 C10 -0.6(10) . . . . ?
C6B P1B C2B C3B 108.1(5) . . . . ?
C5B P1B C2B C3B 3.3(5) . . . . ?
Cu2 P1B C2B C3B -124.1(4) . . . . ?
P1B C2B C3B C4B -27.5(8) . . . . ?
C6A P1A C5A C4A 89.9(5) . . . . ?
C2A P1A C5A C4A -14.0(5) . . . . ?
Cu1 P1A C5A C4A -138.8(4) . . . . ?
C2B C3B C4B C5B 45.0(9) . . . . ?
P1B C5B C4B C3B -40.6(7) . . . . ?
C9B C10B C11B C6B -1.6(10) . . . . ?
N7B C6B C11B C10B 0.8(9) . . . . ?
P1B C6B C11B C10B -176.2(5) . . . . ?
C2A C3A C4A C5A -50.2(7) . . . . ?
P1A C5A C4A C3A 38.4(6) . . . . ?
C11B C6B N7B C8B 0.1(10) . . . . ?
P1B C6B N7B C8B 177.1(6) . . . . ?
C11B C10B C9B C8B 1.6(11) . . . . ?
C10B C9B C8B N7B -0.5(11) . . . . ?
C6B N7B C8B C9B -0.2(11) . . . . ?
C3C C2 C3 C4C -69(19) . . . . ?
P1 C2 C3 C4C 33(4) . . . . ?
C2 C3 C4C C5 -42(5) . . . . ?
C4 C5 C4C C3 -66(3) . . . . ?
P1 C5 C4C C3 29(3) . . . . ?
C3 C2 C3C C4 57(18) . . . . ?
P1 C2 C3C C4 -24(3) . . . . ?
C4C C5 C4 C3C 52(2) . . . . ?
P1 C5 C4 C3C -43(3) . . . . ?
C2 C3C C4 C5 44(4) . . . . ?
C4A C3A C2A P1A 37.9(7) . . . . ?
C6A P1A C2A C3A -120.7(5) . . . . ?
C5A P1A C2A C3A -13.6(5) . . . . ?
Cu1 P1A C2A C3A 108.3(5) . . . . ?

_refine_diff_density_max         2.818
_refine_diff_density_min         -2.276
_refine_diff_density_rms         0.230

_shelxl_version_number           2013-3

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1429275'
_audit_update_record             
;
2015-11-09 deposited with the CCDC.
2015-11-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H28 Cu4 I4 N2 P2'
_chemical_formula_sum            'C20 H28 Cu4 I4 N2 P2'
_chemical_formula_weight         1120.14

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   9.662(5)
_cell_length_b                   17.858(8)
_cell_length_c                   9.108(5)
_cell_angle_alpha                90
_cell_angle_beta                 105.994(9)
_cell_angle_gamma                90
_cell_volume                     1511(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1782
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      20.64

_exptl_crystal_description       prism
_exptl_crystal_colour            colorles
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.462
_exptl_crystal_F_000             1040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    6.983
_shelx_estimated_absorpt_T_min   0.542
_shelx_estimated_absorpt_T_max   0.722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.542
_exptl_absorpt_correction_T_max  0.722
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              BrukerSmartApex2
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ω-scan
_diffrn_reflns_number            ?
_diffrn_reflns_av_unetI/netI     0.1697
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         2.193
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2958
_reflns_number_gt                1341
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1870P)²+65.4883P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2958
_refine_ls_number_parameters     153
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.2538
_refine_ls_R_factor_gt           0.1363
_refine_ls_wR_factor_ref         0.4329
_refine_ls_wR_factor_gt          0.3513
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_restrained_S_all      1.141
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
# start Validation Reply Form
_vrf_RFACR01_shelx               
;
PROBLEM: The value of the weighted R factor is > 0.35
RESPONSE: Structure disordered. Few data(reflections) 
;
_vrf_PLAT084_shelx               
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.43 Report
RESPONSE:  Structure disordered. Few data(reflections). 

;
_vrf_PLAT342_shelx               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0360 Ang.  
RESPONSE: Room temperature, structure disordered.
;
# end Validation Reply Form 
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.401(2) 0.8793(12) 0.282(3) 0.060(9) Uani 1 1 d G . . . .
C6 C 0.439(2) 0.8083(13) 0.342(3) 0.066(10) Uani 1 1 d G U . . .
H6 H 0.5261 0.7870 0.3382 0.079 Uiso 1 1 calc R U . . .
C5 C 0.347(3) 0.7690(10) 0.407(3) 0.053(8) Uani 1 1 d G U . . .
H5 H 0.3725 0.7215 0.4477 0.063 Uiso 1 1 calc R U . . .
C4 C 0.217(2) 0.8008(12) 0.413(3) 0.044(7) Uani 1 1 d G U . . .
C3 C 0.180(2) 0.8718(12) 0.353(3) 0.053(8) Uani 1 1 d G U . . .
H3 H 0.0927 0.8930 0.3562 0.063 Uiso 1 1 calc R U . . .
C2 C 0.272(3) 0.9110(10) 0.287(3) 0.045(8) Uani 1 1 d G U . . .
Cu1 Cu 0.6643(7) 0.9649(4) -0.0214(6) 0.0771(18) Uani 1 1 d . . . . .
Cu2 Cu 0.5296(7) 0.9247(3) 0.1662(8) 0.0809(19) Uani 1 1 d . . . . .
P1 P 0.2443(10) 1.0067(6) 0.2140(10) 0.046(2) Uani 1 1 d . . . . .
C11 C 0.116(5) 0.759(2) 0.489(5) 0.070(11) Uani 1 1 d . U . . .
H11A H 0.1147 0.7069 0.4643 0.104 Uiso 1 1 calc R U . . .
H11B H 0.0206 0.7793 0.4525 0.104 Uiso 1 1 calc R U . . .
H11C H 0.1497 0.7654 0.5977 0.104 Uiso 1 1 calc R U . . .
C10 C 0.059(4) 1.031(2) 0.206(4) 0.054(10) Uani 1 1 d D . . . .
H101 H 0.0038 1.0410 0.1013 0.065 Uiso 0.42(6) 1 calc R U P A 1
H102 H 0.0127 0.9897 0.2444 0.065 Uiso 0.42(6) 1 calc R U P A 1
H103 H 0.0207 1.0663 0.1242 0.065 Uiso 0.58(6) 1 calc R U P A 2
H104 H -0.0013 0.9861 0.1860 0.065 Uiso 0.58(6) 1 calc R U P A 2
I2 I 0.6389(3) 1.06337(15) 0.1907(3) 0.0556(9) Uani 1 1 d . . . . .
C9 C 0.067(11) 1.101(4) 0.306(9) 0.063(13) Uani 0.42(6) 1 d D U P A 1
H9A H 0.0961 1.1448 0.2595 0.075 Uiso 0.42(6) 1 calc R U P A 1
H9B H -0.0237 1.1107 0.3289 0.075 Uiso 0.42(6) 1 calc R U P A 1
C8 C 0.184(6) 1.076(7) 0.449(9) 0.065(13) Uani 0.42(6) 1 d D U P A 1
H8A H 0.1594 1.0286 0.4882 0.079 Uiso 0.42(6) 1 calc R U P A 1
H8B H 0.2017 1.1132 0.5287 0.079 Uiso 0.42(6) 1 calc R U P A 1
C9A C 0.059(7) 1.065(4) 0.361(6) 0.067(12) Uani 0.58(6) 1 d D U P A 2
H9A1 H 0.0653 1.0260 0.4366 0.081 Uiso 0.58(6) 1 calc R U P A 2
H9A2 H -0.0284 1.0935 0.3519 0.081 Uiso 0.58(6) 1 calc R U P A 2
C8A C 0.192(5) 1.116(3) 0.406(10) 0.065(12) Uani 0.58(6) 1 d D U P A 2
H8A1 H 0.1790 1.1602 0.3411 0.078 Uiso 0.58(6) 1 calc R U P A 2
H8A2 H 0.2107 1.1325 0.5118 0.078 Uiso 0.58(6) 1 calc R U P A 2
C7 C 0.315(4) 1.067(2) 0.385(5) 0.061(11) Uani 1 1 d D . . . .
H71 H 0.3948 1.0427 0.4581 0.073 Uiso 0.42(6) 1 calc R U P A 1
H72 H 0.3468 1.1149 0.3564 0.073 Uiso 0.42(6) 1 calc R U P A 1
H71A H 0.3526 1.0358 0.4743 0.073 Uiso 0.58(6) 1 calc R U P A 2
H72A H 0.3928 1.0979 0.3706 0.073 Uiso 0.58(6) 1 calc R U P A 2
I1 I 0.7377(3) 0.83605(16) 0.1158(3) 0.0624(9) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C6 1.3900 . ?
N1 C2 1.3900 . ?
N1 Cu2 2.004(18) . ?
C6 C5 1.3900 . ?
C5 C4 1.3900 . ?
C4 C3 1.3900 . ?
C4 C11 1.54(5) . ?
C3 C2 1.3900 . ?
C2 P1 1.825(19) . ?
Cu1 P1 2.229(11) 3_675 ?
Cu1 Cu2 2.520(8) . ?
Cu1 I1 2.621(7) . ?
Cu1 I2 2.673(7) . ?
Cu1 Cu2 2.789(9) 3_675 ?
Cu1 I2 2.954(8) 3_675 ?
Cu2 I2 2.677(7) . ?
Cu2 I1 2.696(7) . ?
Cu2 Cu1 2.789(9) 3_675 ?
P1 C10 1.83(4) . ?
P1 C7 1.86(4) . ?
P1 Cu1 2.229(11) 3_675 ?
C10 C9A 1.54(2) . ?
C10 C9 1.54(2) . ?
I2 Cu1 2.954(8) 3_675 ?
C9 C8 1.54(2) . ?
C8 C7 1.54(2) . ?
C9A C8A 1.54(2) . ?
C8A C7 1.54(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 N1 C2 120.0 . . ?
C6 N1 Cu2 116.3(13) . . ?
C2 N1 Cu2 123.2(13) . . ?
C5 C6 N1 120.0 . . ?
C6 C5 C4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 C11 119(2) . . ?
C5 C4 C11 121(2) . . ?
C4 C3 C2 120.0 . . ?
C3 C2 N1 120.0 . . ?
C3 C2 P1 125.7(13) . . ?
N1 C2 P1 114.2(13) . . ?
P1 Cu1 Cu2 171.4(4) 3_675 . ?
P1 Cu1 I1 117.5(4) 3_675 . ?
Cu2 Cu1 I1 63.2(2) . . ?
P1 Cu1 I2 123.6(4) 3_675 . ?
Cu2 Cu1 I2 62.0(2) . . ?
I1 Cu1 I2 107.4(2) . . ?
P1 Cu1 Cu2 80.0(3) 3_675 3_675 ?
Cu2 Cu1 Cu2 96.7(3) . 3_675 ?
I1 Cu1 Cu2 154.8(3) . 3_675 ?
I2 Cu1 Cu2 72.1(2) . 3_675 ?
P1 Cu1 I2 100.3(3) 3_675 3_675 ?
Cu2 Cu1 I2 71.5(2) . 3_675 ?
I1 Cu1 I2 101.4(2) . 3_675 ?
I2 Cu1 I2 102.4(2) . 3_675 ?
Cu2 Cu1 I2 55.49(19) 3_675 3_675 ?
N1 Cu2 Cu1 168.6(7) . . ?
N1 Cu2 I2 128.1(7) . . ?
Cu1 Cu2 I2 61.8(2) . . ?
N1 Cu2 I1 116.7(7) . . ?
Cu1 Cu2 I1 60.2(2) . . ?
I2 Cu2 I1 105.2(2) . . ?
N1 Cu2 Cu1 95.9(7) . 3_675 ?
Cu1 Cu2 Cu1 83.3(3) . 3_675 ?
I2 Cu2 Cu1 65.4(2) . 3_675 ?
I1 Cu2 Cu1 140.4(3) . 3_675 ?
C10 P1 C2 106.0(16) . . ?
C10 P1 C7 91.8(15) . . ?
C2 P1 C7 104.6(16) . . ?
C10 P1 Cu1 120.8(13) . 3_675 ?
C2 P1 Cu1 116.8(9) . 3_675 ?
C7 P1 Cu1 113.1(14) . 3_675 ?
C9A C10 P1 108(3) . . ?
C9 C10 P1 106(4) . . ?
Cu1 I2 Cu2 56.19(19) . . ?
Cu1 I2 Cu1 77.6(2) . 3_675 ?
Cu2 I2 Cu1 59.12(19) . 3_675 ?
C8 C9 C10 100(6) . . ?
C9 C8 C7 102(6) . . ?
C10 C9A C8A 106(4) . . ?
C7 C8A C9A 104(4) . . ?
C8 C7 P1 103(5) . . ?
C8A C7 P1 109(3) . . ?
Cu1 I1 Cu2 56.56(19) . . ?

_refine_diff_density_max         2.797
_refine_diff_density_min         -2.221
_refine_diff_density_rms         0.524

_shelxl_version_number           2013-3

