# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_b18
_database_code_depnum_ccdc_archive 'CCDC 1550541'
_audit_update_record             
;
2017-10-03 deposited with the CCDC.
2018-01-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
; 
 Complex of ethyldi(pyridin-2-yl)phosphine oxide with copper(I) iodide 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H26 Cu2 I2 N4 O2 P2'
_chemical_formula_sum            'C24 H26 Cu2 I2 N4 O2 P2'
_chemical_formula_weight         845.31

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'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 '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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-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                   8.6569(3)
_cell_length_b                   15.0992(5)
_cell_length_c                   21.8930(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.3170(10)
_cell_angle_gamma                90
_cell_volume                     2859.34(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9973
_cell_measurement_theta_min      2.71
_cell_measurement_theta_max      27.51

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.964
_exptl_crystal_F_000             1632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.700
_exptl_crystal_size_min          0.540
_exptl_absorpt_coefficient_mu    3.788
_shelx_estimated_absorpt_T_min   0.152
_shelx_estimated_absorpt_T_max   0.234
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5575
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17100
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.827
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             3274
_reflns_number_gt                3031
_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-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0309P)²+7.5756P] 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         3274
_refine_ls_number_parameters     163
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0256
_refine_ls_wR_factor_ref         0.0767
_refine_ls_wR_factor_gt          0.0652
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_restrained_S_all      1.145
_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_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 -0.22305(2) -0.05532(2) 0.28230(2) 0.04077(9) Uani 1 1 d . . . . .
Cu1 Cu 0.06268(5) 0.00150(2) 0.30904(2) 0.03476(11) Uani 1 1 d . . . . .
P1 P 0.30319(9) 0.09641(5) 0.41712(4) 0.03168(17) Uani 1 1 d . . . . .
O1 O 0.3804(3) 0.13944(17) 0.47120(11) 0.0472(6) Uani 1 1 d . . . . .
N1 N 0.1264(3) -0.05113(16) 0.39516(12) 0.0331(5) Uani 1 1 d . . . . .
N2 N 0.0540(3) 0.13253(16) 0.33912(11) 0.0303(5) Uani 1 1 d . . . . .
C1 C 0.0629(4) -0.1274(2) 0.41178(16) 0.0431(8) Uani 1 1 d . . . . .
H1A H 0.0035 -0.1585 0.3827 0.052 Uiso 1 1 calc R U . . .
C2 C 0.0806(5) -0.1631(2) 0.47017(18) 0.0513(9) Uani 1 1 d . . . . .
H2A H 0.0349 -0.2168 0.4797 0.062 Uiso 1 1 calc R U . . .
C3 C 0.1669(5) -0.1171(3) 0.51336(18) 0.0581(10) Uani 1 1 d . . . . .
H3A H 0.1814 -0.1394 0.5528 0.070 Uiso 1 1 calc R U . . .
C4 C 0.2325(5) -0.0371(3) 0.49758(17) 0.0490(9) Uani 1 1 d . . . . .
H4A H 0.2893 -0.0041 0.5265 0.059 Uiso 1 1 calc R U . . .
C5 C 0.2119(4) -0.00704(19) 0.43806(14) 0.0319(6) Uani 1 1 d . . . . .
C6 C 0.4300(4) 0.0712(2) 0.35662(17) 0.0408(7) Uani 1 1 d . . . . .
H6A H 0.5063 0.0283 0.3712 0.049 Uiso 1 1 calc R U . . .
H6B H 0.3705 0.0446 0.3229 0.049 Uiso 1 1 calc R U . . .
C7 C 0.5123(6) 0.1530(3) 0.3338(2) 0.0665(12) Uani 1 1 d . . . . .
H7A H 0.5786 0.1365 0.3016 0.100 Uiso 1 1 calc R U . . .
H7B H 0.4372 0.1951 0.3186 0.100 Uiso 1 1 calc R U . . .
H7C H 0.5730 0.1789 0.3669 0.100 Uiso 1 1 calc R U . . .
C8 C 0.1475(3) 0.16536(18) 0.38455(13) 0.0288(6) Uani 1 1 d . . . . .
C9 C -0.0617(4) 0.1848(2) 0.31839(14) 0.0372(7) Uani 1 1 d . . . . .
H9A H -0.1283 0.1632 0.2875 0.045 Uiso 1 1 calc R U . . .
C10 C -0.0874(5) 0.2691(2) 0.34039(17) 0.0471(8) Uani 1 1 d . . . . .
H10A H -0.1685 0.3033 0.3242 0.056 Uiso 1 1 calc R U . . .
C11 C 0.0086(5) 0.3014(2) 0.38640(18) 0.0487(9) Uani 1 1 d . . . . .
H11A H -0.0067 0.3578 0.4020 0.058 Uiso 1 1 calc R U . . .
C12 C 0.1292(4) 0.2489(2) 0.40944(15) 0.0383(7) Uani 1 1 d . . . . .
H12A H 0.1959 0.2693 0.4407 0.046 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
I1 Cu1 2.6242(4) 2 ?
I1 Cu1 2.6608(5) . ?
Cu1 N2 2.088(2) . ?
Cu1 N1 2.099(3) . ?
Cu1 I1 2.6242(4) 2 ?
Cu1 Cu1 2.7628(7) 2 ?
P1 O1 1.485(2) . ?
P1 C6 1.795(4) . ?
P1 C5 1.817(3) . ?
P1 C8 1.825(3) . ?
N1 C1 1.333(4) . ?
N1 C5 1.348(4) . ?
N2 C9 1.340(4) . ?
N2 C8 1.351(4) . ?
C1 C2 1.390(5) . ?
C1 H1A 0.9300 . ?
C2 C3 1.370(6) . ?
C2 H2A 0.9300 . ?
C3 C4 1.386(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.384(4) . ?
C4 H4A 0.9300 . ?
C6 C7 1.520(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C12 1.385(4) . ?
C9 C10 1.381(5) . ?
C9 H9A 0.9300 . ?
C10 C11 1.370(6) . ?
C10 H10A 0.9300 . ?
C11 C12 1.389(5) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu1 63.030(15) 2 . ?
N2 Cu1 N1 94.99(9) . . ?
N2 Cu1 I1 125.25(7) . 2 ?
N1 Cu1 I1 115.65(8) . 2 ?
N2 Cu1 I1 109.27(7) . . ?
N1 Cu1 I1 106.48(8) . . ?
I1 Cu1 I1 104.044(15) 2 . ?
N2 Cu1 Cu1 106.10(7) . 2 ?
N1 Cu1 Cu1 156.84(7) . 2 ?
I1 Cu1 Cu1 59.133(14) 2 2 ?
I1 Cu1 Cu1 57.836(14) . 2 ?
O1 P1 C6 114.34(16) . . ?
O1 P1 C5 111.16(15) . . ?
C6 P1 C5 106.79(15) . . ?
O1 P1 C8 111.29(14) . . ?
C6 P1 C8 107.26(15) . . ?
C5 P1 C8 105.50(13) . . ?
C1 N1 C5 117.2(3) . . ?
C1 N1 Cu1 118.4(2) . . ?
C5 N1 Cu1 123.8(2) . . ?
C9 N2 C8 116.8(3) . . ?
C9 N2 Cu1 119.2(2) . . ?
C8 N2 Cu1 123.5(2) . . ?
N1 C1 C2 123.7(3) . . ?
N1 C1 H1A 118.2 . . ?
C2 C1 H1A 118.2 . . ?
C3 C2 C1 118.4(3) . . ?
C3 C2 H2A 120.8 . . ?
C1 C2 H2A 120.8 . . ?
C2 C3 C4 119.2(3) . . ?
C2 C3 H3A 120.4 . . ?
C4 C3 H3A 120.4 . . ?
C3 C4 C5 118.8(3) . . ?
C3 C4 H4A 120.6 . . ?
C5 C4 H4A 120.6 . . ?
N1 C5 C4 122.7(3) . . ?
N1 C5 P1 118.7(2) . . ?
C4 C5 P1 118.6(3) . . ?
C7 C6 P1 112.3(3) . . ?
C7 C6 H6A 109.2 . . ?
P1 C6 H6A 109.2 . . ?
C7 C6 H6B 109.2 . . ?
P1 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 C12 123.3(3) . . ?
N2 C8 P1 119.3(2) . . ?
C12 C8 P1 117.4(2) . . ?
N2 C9 C10 123.6(3) . . ?
N2 C9 H9A 118.2 . . ?
C10 C9 H9A 118.2 . . ?
C11 C10 C9 118.9(3) . . ?
C11 C10 H10A 120.6 . . ?
C9 C10 H10A 120.6 . . ?
C10 C11 C12 119.2(3) . . ?
C10 C11 H11A 120.4 . . ?
C12 C11 H11A 120.4 . . ?
C8 C12 C11 118.2(3) . . ?
C8 C12 H12A 120.9 . . ?
C11 C12 H12A 120.9 . . ?

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 -0.1(5) . . . . ?
Cu1 N1 C1 C2 -171.6(3) . . . . ?
N1 C1 C2 C3 0.6(6) . . . . ?
C1 C2 C3 C4 0.3(7) . . . . ?
C2 C3 C4 C5 -1.7(7) . . . . ?
C1 N1 C5 C4 -1.3(5) . . . . ?
Cu1 N1 C5 C4 169.7(3) . . . . ?
C1 N1 C5 P1 179.0(3) . . . . ?
Cu1 N1 C5 P1 -9.9(4) . . . . ?
C3 C4 C5 N1 2.2(6) . . . . ?
C3 C4 C5 P1 -178.2(3) . . . . ?
O1 P1 C5 N1 174.9(2) . . . . ?
C6 P1 C5 N1 -59.8(3) . . . . ?
C8 P1 C5 N1 54.1(3) . . . . ?
O1 P1 C5 C4 -4.8(3) . . . . ?
C6 P1 C5 C4 120.6(3) . . . . ?
C8 P1 C5 C4 -125.5(3) . . . . ?
O1 P1 C6 C7 -57.6(4) . . . . ?
C5 P1 C6 C7 179.0(3) . . . . ?
C8 P1 C6 C7 66.3(3) . . . . ?
C9 N2 C8 C12 -0.5(4) . . . . ?
Cu1 N2 C8 C12 -171.9(2) . . . . ?
C9 N2 C8 P1 177.7(2) . . . . ?
Cu1 N2 C8 P1 6.3(3) . . . . ?
O1 P1 C8 N2 -173.0(2) . . . . ?
C6 P1 C8 N2 61.3(3) . . . . ?
C5 P1 C8 N2 -52.3(3) . . . . ?
O1 P1 C8 C12 5.3(3) . . . . ?
C6 P1 C8 C12 -120.5(3) . . . . ?
C5 P1 C8 C12 126.0(2) . . . . ?
C8 N2 C9 C10 0.9(5) . . . . ?
Cu1 N2 C9 C10 172.7(3) . . . . ?
N2 C9 C10 C11 -0.8(5) . . . . ?
C9 C10 C11 C12 0.3(6) . . . . ?
N2 C8 C12 C11 0.0(5) . . . . ?
P1 C8 C12 C11 -178.2(3) . . . . ?
C10 C11 C12 C8 0.1(5) . . . . ?

_refine_diff_density_max         1.098
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.104

####################################################################### 
# 
# 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_on3
_database_code_depnum_ccdc_archive 'CCDC 1550543'
_audit_update_record             
;
2017-10-03 deposited with the CCDC.
2018-01-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
; 
 Complex of benzyldi(pyridin-2-yl)phosphine oxide with copper(I) iodide 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H30 Cu2 I2 N4 O2 P2'
_chemical_formula_sum            'C34 H30 Cu2 I2 N4 O2 P2'
_chemical_formula_weight         969.44

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-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                   22.6984(7)
_cell_length_b                   13.3472(4)
_cell_length_c                   23.1883(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.8620(10)
_cell_angle_gamma                90
_cell_volume                     7024.3(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9764
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      29.42

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_F_000             3776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.097
_shelx_estimated_absorpt_T_min   0.371
_shelx_estimated_absorpt_T_max   0.747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5590
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            66274
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.052
_diffrn_reflns_theta_max         30.033
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9742
_reflns_number_gt                8183
_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-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0252P)²+12.9940P] 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         9742
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0259
_refine_ls_wR_factor_ref         0.0645
_refine_ls_wR_factor_gt          0.0595
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 1.08353(2) 0.00662(2) 0.94783(2) 0.04239(5) Uani 1 1 d . . . . .
Cu1 Cu 1.02156(2) 0.07498(2) 1.03157(2) 0.03187(7) Uani 1 1 d . . . . .
P1 P 1.10160(3) 0.25224(4) 1.10404(3) 0.03066(12) Uani 1 1 d . . . . .
N1 N 1.06280(9) 0.05787(14) 1.11157(9) 0.0355(4) Uani 1 1 d . . . . .
O1 O 1.12359(9) 0.33001(13) 1.14483(8) 0.0443(4) Uani 1 1 d . . . . .
C1 C 1.05607(14) -0.0289(2) 1.13963(13) 0.0470(7) Uani 1 1 d . . . . .
H4 H 1.0402 -0.0844 1.1190 0.056 Uiso 1 1 calc R U . . .
N2 N 1.00393(8) 0.22734(14) 1.03390(8) 0.0305(4) Uani 1 1 d . . . . .
C2 C 1.07102(16) -0.0419(2) 1.19689(14) 0.0595(8) Uani 1 1 d . . . . .
H3 H 1.0659 -0.1051 1.2150 0.071 Uiso 1 1 calc R U . . .
C33 C 1.16632(10) 0.30099(16) 1.00770(10) 0.0286(4) Uani 1 1 d . . . . .
C3 C 1.09350(17) 0.0379(3) 1.22725(14) 0.0647(9) Uani 1 1 d . . . . .
H2 H 1.1043 0.0308 1.2668 0.078 Uiso 1 1 calc R U . . .
C4 C 1.10029(13) 0.1289(2) 1.19948(12) 0.0489(7) Uani 1 1 d . . . . .
H1 H 1.1150 0.1856 1.2198 0.059 Uiso 1 1 calc R U . . .
C5 C 1.08533(10) 0.13583(18) 1.14156(10) 0.0327(5) Uani 1 1 d . . . . .
C6 C 0.95556(11) 0.2616(2) 1.00660(11) 0.0401(5) Uani 1 1 d . . . . .
H15 H 0.9337 0.2167 0.9827 0.048 Uiso 1 1 calc R U . . .
C7 C 0.93588(13) 0.3595(2) 1.01157(13) 0.0494(7) Uani 1 1 d . . . . .
H14 H 0.9012 0.3808 0.9917 0.059 Uiso 1 1 calc R U . . .
C8 C 0.96731(14) 0.4251(2) 1.04578(13) 0.0497(7) Uani 1 1 d . . . . .
H8A H 0.9543 0.4923 1.0503 0.060 Uiso 1 1 calc R U . . .
C9 C 1.01778(12) 0.39237(18) 1.07347(12) 0.0406(6) Uani 1 1 d . . . . .
H9A H 1.0406 0.4369 1.0967 0.049 Uiso 1 1 calc R U . . .
C10 C 1.03471(10) 0.29299(16) 1.06691(10) 0.0293(4) Uani 1 1 d . . . . .
C11 C 1.13258(10) 0.31336(18) 0.95750(10) 0.0338(5) Uani 1 1 d . . . . .
H5 H 1.1006 0.2692 0.9497 0.041 Uiso 1 1 calc R U . . .
C12 C 1.14518(11) 0.38943(19) 0.91886(10) 0.0368(5) Uani 1 1 d . . . . .
H6 H 1.1217 0.3976 0.8849 0.044 Uiso 1 1 calc R U . . .
C13 C 1.19175(12) 0.45320(18) 0.92984(11) 0.0388(5) Uani 1 1 d . . . . .
H7 H 1.2007 0.5048 0.9031 0.047 Uiso 1 1 calc R U . . .
C14 C 1.22541(12) 0.44238(19) 0.97958(12) 0.0420(6) Uani 1 1 d . . . . .
H8 H 1.2572 0.4869 0.9873 0.050 Uiso 1 1 calc R U . . .
C15 C 1.21282(11) 0.36671(18) 1.01817(11) 0.0355(5) Uani 1 1 d . . . . .
H9 H 1.2362 0.3595 1.0522 0.043 Uiso 1 1 calc R U . . .
C16 C 1.15300(10) 0.21677(17) 1.04902(10) 0.0321(5) Uani 1 1 d . . . . .
H11 H 1.1902 0.1944 1.0677 0.039 Uiso 1 1 calc R U . . .
H10 H 1.1366 0.1594 1.0270 0.039 Uiso 1 1 calc R U . . .
I2 I 1.01223(2) 0.33213(2) 0.65675(2) 0.03249(4) Uani 1 1 d . . . . .
Cu2 Cu 0.94091(2) 0.37678(2) 0.74320(2) 0.02968(6) Uani 1 1 d . . . . .
P2 P 0.80040(3) 0.45153(5) 0.76471(3) 0.03265(13) Uani 1 1 d . . . . .
O2 O 0.73800(8) 0.48317(15) 0.76088(9) 0.0480(5) Uani 1 1 d . . . . .
N4 N 0.86590(8) 0.29519(14) 0.72195(8) 0.0279(4) Uani 1 1 d . . . . .
N5 N 0.90696(9) 0.51928(14) 0.72601(8) 0.0308(4) Uani 1 1 d . . . . .
C34 C 0.79701(11) 0.35879(17) 0.87045(10) 0.0325(5) Uani 1 1 d . . . . .
C17 C 0.87067(11) 0.20875(16) 0.69299(10) 0.0313(5) Uani 1 1 d . . . . .
H16 H 0.9088 0.1811 0.6882 0.038 Uiso 1 1 calc R U . . .
C18 C 0.82296(12) 0.15783(17) 0.66978(11) 0.0360(5) Uani 1 1 d . . . . .
H17 H 0.8284 0.0959 0.6504 0.043 Uiso 1 1 calc R U . . .
C19 C 0.76766(11) 0.19753(19) 0.67500(11) 0.0379(5) Uani 1 1 d . . . . .
H18 H 0.7342 0.1640 0.6592 0.045 Uiso 1 1 calc R U . . .
C20 C 0.76161(10) 0.28758(19) 0.70384(10) 0.0351(5) Uani 1 1 d . . . . .
H19 H 0.7239 0.3174 0.7076 0.042 Uiso 1 1 calc R U . . .
C21 C 0.81104(10) 0.33371(17) 0.72720(10) 0.0288(4) Uani 1 1 d . . . . .
C22 C 0.84928(11) 0.54077(17) 0.72997(10) 0.0320(5) Uani 1 1 d . . . . .
C23 C 0.94130(13) 0.58829(19) 0.70106(11) 0.0402(6) Uani 1 1 d . . . . .
H20 H 0.9821 0.5742 0.6972 0.048 Uiso 1 1 calc R U . . .
C24 C 0.91996(15) 0.6791(2) 0.68067(12) 0.0484(7) Uani 1 1 d . . . . .
H21 H 0.9459 0.7266 0.6642 0.058 Uiso 1 1 calc R U . . .
C25 C 0.86089(15) 0.6995(2) 0.68459(11) 0.0494(7) Uani 1 1 d . . . . .
H22 H 0.8453 0.7612 0.6708 0.059 Uiso 1 1 calc R U . . .
C26 C 0.82469(13) 0.62895(19) 0.70894(11) 0.0413(6) Uani 1 1 d . . . . .
H23 H 0.7835 0.6404 0.7113 0.050 Uiso 1 1 calc R U . . .
C27 C 0.74515(12) 0.38235(19) 0.89851(11) 0.0377(5) Uani 1 1 d . . . . .
H27 H 0.7299 0.4486 0.8964 0.045 Uiso 1 1 calc R U . . .
C28 C 0.71543(13) 0.3099(2) 0.92967(12) 0.0467(6) Uani 1 1 d . . . . .
H26 H 0.6802 0.3269 0.9490 0.056 Uiso 1 1 calc R U . . .
C29 C 0.73686(14) 0.2135(2) 0.93260(13) 0.0498(7) Uani 1 1 d . . . . .
H28 H 0.7164 0.1639 0.9538 0.060 Uiso 1 1 calc R U . . .
C30 C 0.78798(14) 0.1892(2) 0.90467(14) 0.0508(7) Uani 1 1 d . . . . .
H29 H 0.8028 0.1227 0.9067 0.061 Uiso 1 1 calc R U . . .
C31 C 0.81766(12) 0.26041(19) 0.87390(12) 0.0421(6) Uani 1 1 d . . . . .
H25 H 0.8528 0.2425 0.8546 0.051 Uiso 1 1 calc R U . . .
C32 C 0.82963(11) 0.43715(17) 0.83707(10) 0.0329(5) Uani 1 1 d . . . . .
H32A H 0.8717 0.4183 0.8352 0.040 Uiso 1 1 calc R U . . .
H32B H 0.8270 0.5021 0.8575 0.040 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
I1 Cu1 2.5816(3) . ?
I1 Cu1 2.6717(3) 5_757 ?
Cu1 N2 2.0735(19) . ?
Cu1 N1 2.078(2) . ?
Cu1 Cu1 2.6578(5) 5_757 ?
Cu1 I1 2.6717(3) 5_757 ?
P1 O1 1.4856(17) . ?
P1 C16 1.805(2) . ?
P1 C10 1.817(2) . ?
P1 C5 1.821(2) . ?
N1 C1 1.338(3) . ?
N1 C5 1.348(3) . ?
C1 C2 1.376(4) . ?
C1 H4 0.9500 . ?
N2 C6 1.340(3) . ?
N2 C10 1.351(3) . ?
C2 C3 1.371(5) . ?
C2 H3 0.9500 . ?
C33 C15 1.391(3) . ?
C33 C11 1.394(3) . ?
C33 C16 1.511(3) . ?
C3 C4 1.385(4) . ?
C3 H2 0.9500 . ?
C4 C5 1.383(3) . ?
C4 H1 0.9500 . ?
C6 C7 1.386(4) . ?
C6 H15 0.9500 . ?
C7 C8 1.374(5) . ?
C7 H14 0.9500 . ?
C8 C9 1.376(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.390(3) . ?
C9 H9A 0.9500 . ?
C11 C12 1.387(4) . ?
C11 H5 0.9500 . ?
C12 C13 1.378(4) . ?
C12 H6 0.9500 . ?
C13 C14 1.382(4) . ?
C13 H7 0.9500 . ?
C14 C15 1.382(3) . ?
C14 H8 0.9500 . ?
C15 H9 0.9500 . ?
C16 H11 0.9900 . ?
C16 H10 0.9900 . ?
I2 Cu2 2.6066(3) 2_756 ?
I2 Cu2 2.6631(3) . ?
Cu2 N4 2.0741(19) . ?
Cu2 N5 2.0883(19) . ?
Cu2 I2 2.6066(3) 2_756 ?
Cu2 Cu2 2.6965(5) 2_756 ?
P2 O2 1.4794(19) . ?
P2 C32 1.805(2) . ?
P2 C21 1.815(2) . ?
P2 C22 1.824(3) . ?
N4 C17 1.340(3) . ?
N4 C21 1.354(3) . ?
N5 C22 1.345(3) . ?
N5 C23 1.343(3) . ?
C34 C27 1.389(3) . ?
C34 C31 1.396(3) . ?
C34 C32 1.503(3) . ?
C17 C18 1.381(3) . ?
C17 H16 0.9500 . ?
C18 C19 1.370(4) . ?
C18 H17 0.9500 . ?
C19 C20 1.383(4) . ?
C19 H18 0.9500 . ?
C20 C21 1.383(3) . ?
C20 H19 0.9500 . ?
C22 C26 1.388(3) . ?
C23 C24 1.386(4) . ?
C23 H20 0.9500 . ?
C24 C25 1.372(5) . ?
C24 H21 0.9500 . ?
C25 C26 1.377(4) . ?
C25 H22 0.9500 . ?
C26 H23 0.9500 . ?
C27 C28 1.388(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.377(4) . ?
C28 H26 0.9500 . ?
C29 C30 1.376(4) . ?
C29 H28 0.9500 . ?
C30 C31 1.371(4) . ?
C30 H29 0.9500 . ?
C31 H25 0.9500 . ?
C32 H32A 0.9900 . ?
C32 H32B 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 I1 Cu1 60.759(11) . 5_757 ?
N2 Cu1 N1 99.73(8) . . ?
N2 Cu1 I1 118.28(5) . . ?
N1 Cu1 I1 112.92(6) . . ?
N2 Cu1 Cu1 133.10(6) . 5_757 ?
N1 Cu1 Cu1 124.49(6) . 5_757 ?
I1 Cu1 Cu1 61.296(12) . 5_757 ?
N2 Cu1 I1 102.83(5) . 5_757 ?
N1 Cu1 I1 100.79(6) . 5_757 ?
I1 Cu1 I1 119.239(11) . 5_757 ?
Cu1 Cu1 I1 57.943(11) 5_757 5_757 ?
O1 P1 C16 114.75(11) . . ?
O1 P1 C10 111.28(11) . . ?
C16 P1 C10 106.73(11) . . ?
O1 P1 C5 111.13(11) . . ?
C16 P1 C5 104.58(11) . . ?
C10 P1 C5 107.92(10) . . ?
C1 N1 C5 117.5(2) . . ?
C1 N1 Cu1 118.41(17) . . ?
C5 N1 Cu1 122.55(16) . . ?
N1 C1 C2 123.4(3) . . ?
N1 C1 H4 118.3 . . ?
C2 C1 H4 118.3 . . ?
C6 N2 C10 117.4(2) . . ?
C6 N2 Cu1 118.66(17) . . ?
C10 N2 Cu1 123.54(15) . . ?
C3 C2 C1 118.8(3) . . ?
C3 C2 H3 120.6 . . ?
C1 C2 H3 120.6 . . ?
C15 C33 C11 118.5(2) . . ?
C15 C33 C16 121.1(2) . . ?
C11 C33 C16 120.3(2) . . ?
C2 C3 C4 119.1(3) . . ?
C2 C3 H2 120.5 . . ?
C4 C3 H2 120.5 . . ?
C5 C4 C3 118.9(3) . . ?
C5 C4 H1 120.6 . . ?
C3 C4 H1 120.6 . . ?
N1 C5 C4 122.3(2) . . ?
N1 C5 P1 119.35(17) . . ?
C4 C5 P1 118.17(19) . . ?
N2 C6 C7 123.0(3) . . ?
N2 C6 H15 118.5 . . ?
C7 C6 H15 118.5 . . ?
C8 C7 C6 118.9(3) . . ?
C8 C7 H14 120.5 . . ?
C6 C7 H14 120.5 . . ?
C7 C8 C9 119.2(2) . . ?
C7 C8 H8A 120.4 . . ?
C9 C8 H8A 120.4 . . ?
C8 C9 C10 118.8(3) . . ?
C8 C9 H9A 120.6 . . ?
C10 C9 H9A 120.6 . . ?
N2 C10 C9 122.7(2) . . ?
N2 C10 P1 119.70(16) . . ?
C9 C10 P1 117.65(19) . . ?
C12 C11 C33 120.7(2) . . ?
C12 C11 H5 119.7 . . ?
C33 C11 H5 119.7 . . ?
C13 C12 C11 119.9(2) . . ?
C13 C12 H6 120.1 . . ?
C11 C12 H6 120.1 . . ?
C12 C13 C14 120.2(2) . . ?
C12 C13 H7 119.9 . . ?
C14 C13 H7 119.9 . . ?
C13 C14 C15 120.0(2) . . ?
C13 C14 H8 120.0 . . ?
C15 C14 H8 120.0 . . ?
C14 C15 C33 120.8(2) . . ?
C14 C15 H9 119.6 . . ?
C33 C15 H9 119.6 . . ?
C33 C16 P1 113.00(16) . . ?
C33 C16 H11 109.0 . . ?
P1 C16 H11 109.0 . . ?
C33 C16 H10 109.0 . . ?
P1 C16 H10 109.0 . . ?
H11 C16 H10 107.8 . . ?
Cu2 I2 Cu2 61.543(11) 2_756 . ?
N4 Cu2 N5 97.68(8) . . ?
N4 Cu2 I2 114.45(5) . 2_756 ?
N5 Cu2 I2 121.51(5) . 2_756 ?
N4 Cu2 I2 102.11(5) . . ?
N5 Cu2 I2 106.67(5) . . ?
I2 Cu2 I2 111.973(11) 2_756 . ?
N4 Cu2 Cu2 147.08(5) . 2_756 ?
N5 Cu2 Cu2 112.70(6) . 2_756 ?
I2 Cu2 Cu2 60.259(10) 2_756 2_756 ?
I2 Cu2 Cu2 58.199(11) . 2_756 ?
O2 P2 C32 115.09(12) . . ?
O2 P2 C21 110.66(11) . . ?
C32 P2 C21 107.68(11) . . ?
O2 P2 C22 112.05(12) . . ?
C32 P2 C22 105.22(11) . . ?
C21 P2 C22 105.55(10) . . ?
C17 N4 C21 116.95(19) . . ?
C17 N4 Cu2 119.93(15) . . ?
C21 N4 Cu2 122.13(15) . . ?
C22 N5 C23 117.1(2) . . ?
C22 N5 Cu2 122.55(16) . . ?
C23 N5 Cu2 119.47(17) . . ?
C27 C34 C31 118.2(2) . . ?
C27 C34 C32 120.7(2) . . ?
C31 C34 C32 121.1(2) . . ?
N4 C17 C18 123.4(2) . . ?
N4 C17 H16 118.3 . . ?
C18 C17 H16 118.3 . . ?
C19 C18 C17 119.3(2) . . ?
C19 C18 H17 120.3 . . ?
C17 C18 H17 120.3 . . ?
C18 C19 C20 118.5(2) . . ?
C18 C19 H18 120.8 . . ?
C20 C19 H18 120.8 . . ?
C21 C20 C19 119.4(2) . . ?
C21 C20 H19 120.3 . . ?
C19 C20 H19 120.3 . . ?
N4 C21 C20 122.5(2) . . ?
N4 C21 P2 120.08(16) . . ?
C20 C21 P2 117.41(17) . . ?
N5 C22 C26 122.9(2) . . ?
N5 C22 P2 119.35(17) . . ?
C26 C22 P2 117.7(2) . . ?
N5 C23 C24 123.0(3) . . ?
N5 C23 H20 118.5 . . ?
C24 C23 H20 118.5 . . ?
C25 C24 C23 119.2(3) . . ?
C25 C24 H21 120.4 . . ?
C23 C24 H21 120.4 . . ?
C24 C25 C26 118.8(2) . . ?
C24 C25 H22 120.6 . . ?
C26 C25 H22 120.6 . . ?
C25 C26 C22 119.0(3) . . ?
C25 C26 H23 120.5 . . ?
C22 C26 H23 120.5 . . ?
C28 C27 C34 120.5(2) . . ?
C28 C27 H27 119.7 . . ?
C34 C27 H27 119.7 . . ?
C29 C28 C27 120.2(3) . . ?
C29 C28 H26 119.9 . . ?
C27 C28 H26 119.9 . . ?
C30 C29 C28 119.8(3) . . ?
C30 C29 H28 120.1 . . ?
C28 C29 H28 120.1 . . ?
C31 C30 C29 120.4(3) . . ?
C31 C30 H29 119.8 . . ?
C29 C30 H29 119.8 . . ?
C30 C31 C34 121.0(3) . . ?
C30 C31 H25 119.5 . . ?
C34 C31 H25 119.5 . . ?
C34 C32 P2 112.07(16) . . ?
C34 C32 H32A 109.2 . . ?
P2 C32 H32A 109.2 . . ?
C34 C32 H32B 109.2 . . ?
P2 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?

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 -0.1(5) . . . . ?
Cu1 N1 C1 C2 -166.6(3) . . . . ?
N1 C1 C2 C3 0.6(6) . . . . ?
C1 C2 C3 C4 0.2(6) . . . . ?
C2 C3 C4 C5 -1.4(5) . . . . ?
C1 N1 C5 C4 -1.2(4) . . . . ?
Cu1 N1 C5 C4 164.7(2) . . . . ?
C1 N1 C5 P1 174.5(2) . . . . ?
Cu1 N1 C5 P1 -19.6(3) . . . . ?
C3 C4 C5 N1 1.9(5) . . . . ?
C3 C4 C5 P1 -173.8(3) . . . . ?
O1 P1 C5 N1 177.58(19) . . . . ?
C16 P1 C5 N1 -58.1(2) . . . . ?
C10 P1 C5 N1 55.3(2) . . . . ?
O1 P1 C5 C4 -6.5(3) . . . . ?
C16 P1 C5 C4 117.8(2) . . . . ?
C10 P1 C5 C4 -128.8(2) . . . . ?
C10 N2 C6 C7 -1.0(4) . . . . ?
Cu1 N2 C6 C7 171.6(2) . . . . ?
N2 C6 C7 C8 0.3(4) . . . . ?
C6 C7 C8 C9 0.9(4) . . . . ?
C7 C8 C9 C10 -1.4(4) . . . . ?
C6 N2 C10 C9 0.5(3) . . . . ?
Cu1 N2 C10 C9 -171.73(17) . . . . ?
C6 N2 C10 P1 -178.79(17) . . . . ?
Cu1 N2 C10 P1 9.0(2) . . . . ?
C8 C9 C10 N2 0.7(4) . . . . ?
C8 C9 C10 P1 180.0(2) . . . . ?
O1 P1 C10 N2 -171.20(17) . . . . ?
C16 P1 C10 N2 62.91(19) . . . . ?
C5 P1 C10 N2 -49.0(2) . . . . ?
O1 P1 C10 C9 9.5(2) . . . . ?
C16 P1 C10 C9 -116.37(19) . . . . ?
C5 P1 C10 C9 131.70(19) . . . . ?
C15 C33 C11 C12 0.1(3) . . . . ?
C16 C33 C11 C12 -178.9(2) . . . . ?
C33 C11 C12 C13 0.4(4) . . . . ?
C11 C12 C13 C14 -0.9(4) . . . . ?
C12 C13 C14 C15 0.7(4) . . . . ?
C13 C14 C15 C33 -0.2(4) . . . . ?
C11 C33 C15 C14 -0.2(4) . . . . ?
C16 C33 C15 C14 178.7(2) . . . . ?
C15 C33 C16 P1 90.4(2) . . . . ?
C11 C33 C16 P1 -90.6(2) . . . . ?
O1 P1 C16 C33 -65.4(2) . . . . ?
C10 P1 C16 C33 58.40(19) . . . . ?
C5 P1 C16 C33 172.61(16) . . . . ?
C21 N4 C17 C18 -1.1(3) . . . . ?
Cu2 N4 C17 C18 -169.97(18) . . . . ?
N4 C17 C18 C19 1.5(4) . . . . ?
C17 C18 C19 C20 -0.4(4) . . . . ?
C18 C19 C20 C21 -1.0(4) . . . . ?
C17 N4 C21 C20 -0.4(3) . . . . ?
Cu2 N4 C21 C20 168.20(17) . . . . ?
C17 N4 C21 P2 -179.03(16) . . . . ?
Cu2 N4 C21 P2 -10.5(3) . . . . ?
C19 C20 C21 N4 1.4(4) . . . . ?
C19 C20 C21 P2 -179.85(18) . . . . ?
O2 P2 C21 N4 175.22(18) . . . . ?
C32 P2 C21 N4 -58.2(2) . . . . ?
C22 P2 C21 N4 53.8(2) . . . . ?
O2 P2 C21 C20 -3.5(2) . . . . ?
C32 P2 C21 C20 123.06(19) . . . . ?
C22 P2 C21 C20 -124.93(19) . . . . ?
C23 N5 C22 C26 0.9(3) . . . . ?
Cu2 N5 C22 C26 -168.07(18) . . . . ?
C23 N5 C22 P2 -178.72(17) . . . . ?
Cu2 N5 C22 P2 12.3(2) . . . . ?
O2 P2 C22 N5 -175.18(17) . . . . ?
C32 P2 C22 N5 59.1(2) . . . . ?
C21 P2 C22 N5 -54.7(2) . . . . ?
O2 P2 C22 C26 5.2(2) . . . . ?
C32 P2 C22 C26 -120.60(19) . . . . ?
C21 P2 C22 C26 125.68(19) . . . . ?
C22 N5 C23 C24 1.0(4) . . . . ?
Cu2 N5 C23 C24 170.4(2) . . . . ?
N5 C23 C24 C25 -1.6(4) . . . . ?
C23 C24 C25 C26 0.2(4) . . . . ?
C24 C25 C26 C22 1.6(4) . . . . ?
N5 C22 C26 C25 -2.2(4) . . . . ?
P2 C22 C26 C25 177.40(19) . . . . ?
C31 C34 C27 C28 0.9(4) . . . . ?
C32 C34 C27 C28 -179.5(2) . . . . ?
C34 C27 C28 C29 -0.6(4) . . . . ?
C27 C28 C29 C30 0.2(5) . . . . ?
C28 C29 C30 C31 -0.1(5) . . . . ?
C29 C30 C31 C34 0.3(5) . . . . ?
C27 C34 C31 C30 -0.7(4) . . . . ?
C32 C34 C31 C30 179.6(3) . . . . ?
C27 C34 C32 P2 -84.0(2) . . . . ?
C31 C34 C32 P2 95.6(2) . . . . ?
O2 P2 C32 C34 60.9(2) . . . . ?
C21 P2 C32 C34 -63.05(19) . . . . ?
C22 P2 C32 C34 -175.28(16) . . . . ?

_refine_diff_density_max         1.221
_refine_diff_density_min         -1.032
_refine_diff_density_rms         0.078

####################################################################### 
# 
# 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_scn
_database_code_depnum_ccdc_archive 'CCDC 1550544'
_audit_update_record             
;
2017-10-03 deposited with the CCDC.
2018-01-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
; 
 Complex of methyldi(pyridin-2-yl)phosphine oxide with copper(I) thiocyanate 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H22 Cu2 N6 O2 P2 S2'
_chemical_formula_sum            'C24 H22 Cu2 N6 O2 P2 S2'
_chemical_formula_weight         679.61

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'
S S 0.1246 0.1234 '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'

_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                   8.4316(4)
_cell_length_b                   8.5325(4)
_cell_length_c                   11.4693(6)
_cell_angle_alpha                74.268(2)
_cell_angle_beta                 71.999(2)
_cell_angle_gamma                62.187(2)
_cell_volume                     686.14(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9056
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      29.93

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_F_000             344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.853
_shelx_estimated_absorpt_T_min   0.319
_shelx_estimated_absorpt_T_max   0.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6332
_exptl_absorpt_correction_T_max  0.8622
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12135
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.193
_diffrn_reflns_theta_max         29.983
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             3615
_reflns_number_gt                3260
_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-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0362P)²+0.3415P] 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         3615
_refine_ls_number_parameters     173
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0269
_refine_ls_wR_factor_ref         0.0787
_refine_ls_wR_factor_gt          0.0755
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.32810(3) -0.03711(3) 0.36860(2) 0.03749(8) Uani 1 1 d . . . . .
S1 S 0.63788(7) -0.25600(7) 0.36169(5) 0.04569(13) Uani 1 1 d . . . . .
P1 P 0.01779(6) 0.14965(6) 0.19018(4) 0.02859(10) Uani 1 1 d . . . . .
O1 O -0.0967(2) 0.2111(2) 0.09734(14) 0.0462(3) Uani 1 1 d . . . . .
N2 N 0.3442(2) 0.1343(2) 0.19720(14) 0.0329(3) Uani 1 1 d . . . . .
C1 C 0.1020(2) -0.0907(2) 0.24079(14) 0.0261(3) Uani 1 1 d . . . . .
N1 N 0.2060(2) -0.16629(18) 0.32756(13) 0.0296(3) Uani 1 1 d . . . . .
C6 C 0.2221(2) 0.1928(2) 0.12493(15) 0.0287(3) Uani 1 1 d . . . . .
C2 C 0.2594(3) -0.3425(2) 0.36566(17) 0.0382(4) Uani 1 1 d . . . . .
H4 H 0.3285 -0.3964 0.4265 0.046 Uiso 1 1 calc R U . . .
C3 C 0.2170(3) -0.4488(3) 0.3192(2) 0.0460(5) Uani 1 1 d . . . . .
H1 H 0.2563 -0.5708 0.3488 0.055 Uiso 1 1 calc R U . . .
C4 C 0.1162(3) -0.3716(3) 0.2289(2) 0.0455(5) Uani 1 1 d . . . . .
H2 H 0.0886 -0.4410 0.1950 0.055 Uiso 1 1 calc R U . . .
C5 C 0.0560(3) -0.1886(3) 0.18896(17) 0.0355(4) Uani 1 1 d . . . . .
H3 H -0.0139 -0.1327 0.1286 0.043 Uiso 1 1 calc R U . . .
C11 C -0.0951(3) 0.2499(3) 0.32869(19) 0.0413(4) Uani 1 1 d . . . . .
H5 H -0.0107 0.2047 0.3825 0.062 Uiso 1 1 calc R U . . .
H6 H -0.1981 0.2211 0.3702 0.062 Uiso 1 1 calc R U . . .
H7 H -0.1371 0.3776 0.3077 0.062 Uiso 1 1 calc R U . . .
C7 C 0.2459(3) 0.2843(3) 0.00576(18) 0.0457(4) Uani 1 1 d . . . . .
H11 H 0.1607 0.3209 -0.0426 0.055 Uiso 1 1 calc R U . . .
C8 C 0.4002(4) 0.3202(4) -0.0397(2) 0.0588(6) Uani 1 1 d . . . . .
H10 H 0.4199 0.3816 -0.1194 0.071 Uiso 1 1 calc R U . . .
C9 C 0.5239(3) 0.2641(3) 0.0339(2) 0.0520(5) Uani 1 1 d . . . . .
H9 H 0.6270 0.2888 0.0055 0.062 Uiso 1 1 calc R U . . .
C10 C 0.4921(3) 0.1708(3) 0.1502(2) 0.0432(4) Uani 1 1 d . . . . .
H8 H 0.5777 0.1309 0.1989 0.052 Uiso 1 1 calc R U . . .
N3 N 0.2701(2) 0.0959(2) 0.50122(15) 0.0386(3) Uani 1 1 d . . . . .
C12 C 0.3063(2) 0.1620(2) 0.55854(16) 0.0320(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N3 1.9492(15) . ?
Cu1 N1 2.0335(13) . ?
Cu1 N2 2.1175(15) . ?
Cu1 S1 2.3910(5) . ?
S1 C12 1.6491(18) 2_656 ?
P1 O1 1.4833(13) . ?
P1 C11 1.7899(19) . ?
P1 C1 1.8158(16) . ?
P1 C6 1.8191(17) . ?
N2 C10 1.341(2) . ?
N2 C6 1.349(2) . ?
C1 N1 1.356(2) . ?
C1 C5 1.384(2) . ?
N1 C2 1.337(2) . ?
C6 C7 1.384(2) . ?
C2 C3 1.384(3) . ?
C2 H4 0.9300 . ?
C3 C4 1.371(3) . ?
C3 H1 0.9300 . ?
C4 C5 1.387(3) . ?
C4 H2 0.9300 . ?
C5 H3 0.9300 . ?
C11 H5 0.9600 . ?
C11 H6 0.9600 . ?
C11 H7 0.9600 . ?
C7 C8 1.387(3) . ?
C7 H11 0.9300 . ?
C8 C9 1.374(4) . ?
C8 H10 0.9300 . ?
C9 C10 1.374(3) . ?
C9 H9 0.9300 . ?
C10 H8 0.9300 . ?
N3 C12 1.152(2) . ?
C12 S1 1.6491(18) 2_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cu1 N1 134.32(6) . . ?
N3 Cu1 N2 108.34(7) . . ?
N1 Cu1 N2 97.91(6) . . ?
N3 Cu1 S1 105.72(5) . . ?
N1 Cu1 S1 103.46(4) . . ?
N2 Cu1 S1 103.52(4) . . ?
C12 S1 Cu1 96.89(6) 2_656 . ?
O1 P1 C11 115.04(9) . . ?
O1 P1 C1 112.11(8) . . ?
C11 P1 C1 105.79(8) . . ?
O1 P1 C6 111.15(8) . . ?
C11 P1 C6 106.76(8) . . ?
C1 P1 C6 105.34(7) . . ?
C10 N2 C6 117.38(16) . . ?
C10 N2 Cu1 119.42(13) . . ?
C6 N2 Cu1 122.73(11) . . ?
N1 C1 C5 122.93(15) . . ?
N1 C1 P1 118.92(11) . . ?
C5 C1 P1 118.15(13) . . ?
C2 N1 C1 116.99(14) . . ?
C2 N1 Cu1 119.43(12) . . ?
C1 N1 Cu1 121.99(10) . . ?
N2 C6 C7 122.75(16) . . ?
N2 C6 P1 117.49(12) . . ?
C7 C6 P1 119.75(14) . . ?
N1 C2 C3 123.35(18) . . ?
N1 C2 H4 118.3 . . ?
C3 C2 H4 118.3 . . ?
C4 C3 C2 119.06(17) . . ?
C4 C3 H1 120.5 . . ?
C2 C3 H1 120.5 . . ?
C3 C4 C5 119.02(16) . . ?
C3 C4 H2 120.5 . . ?
C5 C4 H2 120.5 . . ?
C1 C5 C4 118.61(17) . . ?
C1 C5 H3 120.7 . . ?
C4 C5 H3 120.7 . . ?
P1 C11 H5 109.5 . . ?
P1 C11 H6 109.5 . . ?
H5 C11 H6 109.5 . . ?
P1 C11 H7 109.5 . . ?
H5 C11 H7 109.5 . . ?
H6 C11 H7 109.5 . . ?
C6 C7 C8 118.3(2) . . ?
C6 C7 H11 120.8 . . ?
C8 C7 H11 120.8 . . ?
C9 C8 C7 119.4(2) . . ?
C9 C8 H10 120.3 . . ?
C7 C8 H10 120.3 . . ?
C10 C9 C8 118.66(19) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
N2 C10 C9 123.43(19) . . ?
N2 C10 H8 118.3 . . ?
C9 C10 H8 118.3 . . ?
C12 N3 Cu1 153.05(15) . . ?
N3 C12 S1 178.77(17) . 2_656 ?

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
O1 P1 C1 N1 -178.76(12) . . . . ?
C11 P1 C1 N1 -52.62(15) . . . . ?
C6 P1 C1 N1 60.23(14) . . . . ?
O1 P1 C1 C5 0.97(16) . . . . ?
C11 P1 C1 C5 127.11(14) . . . . ?
C6 P1 C1 C5 -120.04(13) . . . . ?
C5 C1 N1 C2 -2.2(2) . . . . ?
P1 C1 N1 C2 177.52(13) . . . . ?
C5 C1 N1 Cu1 163.35(13) . . . . ?
P1 C1 N1 Cu1 -16.93(17) . . . . ?
C10 N2 C6 C7 1.2(3) . . . . ?
Cu1 N2 C6 C7 -170.95(15) . . . . ?
C10 N2 C6 P1 -178.12(14) . . . . ?
Cu1 N2 C6 P1 9.77(18) . . . . ?
O1 P1 C6 N2 -176.34(13) . . . . ?
C11 P1 C6 N2 57.47(15) . . . . ?
C1 P1 C6 N2 -54.70(14) . . . . ?
O1 P1 C6 C7 4.36(18) . . . . ?
C11 P1 C6 C7 -121.83(16) . . . . ?
C1 P1 C6 C7 126.00(16) . . . . ?
C1 N1 C2 C3 1.4(3) . . . . ?
Cu1 N1 C2 C3 -164.50(16) . . . . ?
N1 C2 C3 C4 0.4(3) . . . . ?
C2 C3 C4 C5 -1.5(3) . . . . ?
N1 C1 C5 C4 1.1(3) . . . . ?
P1 C1 C5 C4 -178.60(14) . . . . ?
C3 C4 C5 C1 0.8(3) . . . . ?
N2 C6 C7 C8 -1.3(3) . . . . ?
P1 C6 C7 C8 177.92(18) . . . . ?
C6 C7 C8 C9 0.1(4) . . . . ?
C7 C8 C9 C10 1.2(4) . . . . ?
C6 N2 C10 C9 0.3(3) . . . . ?
Cu1 N2 C10 C9 172.63(17) . . . . ?
C8 C9 C10 N2 -1.4(4) . . . . ?

_refine_diff_density_max         0.403
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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_b193
_database_code_depnum_ccdc_archive 'CCDC 1550545'
_audit_update_record             
;
2017-10-03 deposited with the CCDC.
2018-01-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
; 
 Complex of butyldi(pyridin-2-yl)phosphine oxide with copper(I) thiocyanate 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H34 Cu2 N6 O2 P2 S2'
_chemical_formula_sum            'C30 H34 Cu2 N6 O2 P2 S2'
_chemical_formula_weight         763.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_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                   8.8655(10)
_cell_length_b                   14.2395(16)
_cell_length_c                   14.5066(16)
_cell_angle_alpha                109.975(5)
_cell_angle_beta                 90.384(5)
_cell_angle_gamma                103.193(5)
_cell_volume                     1668.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9902
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      26.06

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_F_000             784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.533
_shelx_estimated_absorpt_T_min   0.460
_shelx_estimated_absorpt_T_max   0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5208
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18525
_diffrn_reflns_av_unetI/netI     0.1511
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.685
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measured_fraction_theta_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_point_group_measured_fraction_full 0.956
_reflns_number_total             5640
_reflns_number_gt                3234
_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-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0566P)²+4.4570P] 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         5640
_refine_ls_number_parameters     399
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1384
_refine_ls_R_factor_gt           0.0834
_refine_ls_wR_factor_ref         0.2095
_refine_ls_wR_factor_gt          0.1904
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu -0.20320(11) 0.10323(8) 0.50080(8) 0.0383(3) Uani 1 1 d . . . . .
P1 P -0.2614(2) 0.34066(18) 0.54553(19) 0.0357(6) Uani 1 1 d . . . . .
S1 S -0.3117(2) -0.07250(18) 0.48149(19) 0.0407(6) Uani 1 1 d . . . . .
O1 O -0.3161(7) 0.4361(4) 0.5673(5) 0.0493(17) Uani 1 1 d . . . . .
N1 N -0.3214(7) 0.1484(5) 0.4042(5) 0.0303(17) Uani 1 1 d . . . . .
N2 N -0.2826(7) 0.1924(6) 0.6283(5) 0.0343(18) Uani 1 1 d . . . . .
N3 N 0.0256(7) 0.1135(4) 0.4986(5) 0.0214(15) Uani 1 1 d . . . . .
C1 C -0.3862(9) 0.0769(7) 0.3161(7) 0.040(2) Uani 1 1 d . . . . .
H1 H -0.3657 0.0121 0.2978 0.048 Uiso 1 1 calc R U . . .
C2 C -0.4810(10) 0.0958(8) 0.2522(7) 0.047(3) Uani 1 1 d . . . . .
H2 H -0.5214 0.0454 0.1915 0.056 Uiso 1 1 calc R U . . .
C3 C -0.5146(11) 0.1905(9) 0.2801(8) 0.058(3) Uani 1 1 d . . . . .
H17 H -0.5802 0.2046 0.2389 0.070 Uiso 1 1 calc R U . . .
C4 C -0.4503(10) 0.2649(7) 0.3698(7) 0.045(2) Uani 1 1 d . . . . .
H16 H -0.4701 0.3300 0.3893 0.053 Uiso 1 1 calc R U . . .
C5 C -0.3551(9) 0.2402(7) 0.4303(6) 0.032(2) Uani 1 1 d . . . . .
C6 C -0.3107(8) 0.2855(6) 0.6396(6) 0.028(2) Uani 1 1 d . . . . .
C7 C -0.3230(9) 0.1525(7) 0.6996(7) 0.039(2) Uani 1 1 d . . . . .
H3 H -0.3062 0.0884 0.6925 0.047 Uiso 1 1 calc R U . . .
C8 C -0.3881(11) 0.2032(9) 0.7826(7) 0.053(3) Uani 1 1 d . . . . .
H4 H -0.4145 0.1735 0.8301 0.064 Uiso 1 1 calc R U . . .
C9 C -0.4136(11) 0.2989(8) 0.7940(7) 0.052(3) Uani 1 1 d . . . . .
H6 H -0.4567 0.3348 0.8494 0.063 Uiso 1 1 calc R U . . .
C10 C -0.3735(10) 0.3398(7) 0.7214(7) 0.043(2) Uani 1 1 d . . . . .
H5 H -0.3889 0.4040 0.7277 0.051 Uiso 1 1 calc R U . . .
C11 C -0.0482(9) 0.3545(6) 0.5368(6) 0.033(2) Uani 1 1 d . . . . .
H7 H -0.0244 0.2885 0.5261 0.040 Uiso 1 1 calc R U . . .
H15 H -0.0183 0.3749 0.4810 0.040 Uiso 1 1 calc R U . . .
C12 C 0.0418(11) 0.4319(9) 0.6274(8) 0.069(4) Uani 1 1 d . . . . .
H8 H 0.0296 0.4047 0.6805 0.083 Uiso 1 1 calc R U . . .
H14 H 0.0020 0.4932 0.6462 0.083 Uiso 1 1 calc R U . . .
C13 C 0.2159(13) 0.4605(9) 0.6116(8) 0.065(3) Uani 1 1 d . . . . .
H13 H 0.2274 0.4865 0.5577 0.079 Uiso 1 1 calc R U . . .
H9 H 0.2713 0.5150 0.6705 0.079 Uiso 1 1 calc R U . . .
C14 C 0.2852(13) 0.3718(11) 0.5895(11) 0.102(5) Uani 1 1 d . . . . .
H12 H 0.2322 0.3183 0.5304 0.153 Uiso 1 1 calc R U . . .
H11 H 0.2754 0.3465 0.6432 0.153 Uiso 1 1 calc R U . . .
H10 H 0.3933 0.3926 0.5804 0.153 Uiso 1 1 calc R U . . .
C15 C 0.1364(9) 0.0996(6) 0.5062(6) 0.0224(18) Uani 1 1 d . . . . .
Cu2 Cu 0.77846(11) 0.10405(9) -0.00106(8) 0.0383(4) Uani 1 1 d . . . . .
P2 P 1.0165(2) 0.33834(17) 0.03524(18) 0.0319(6) Uani 1 1 d . . . . .
S2 S 0.7582(2) -0.07149(18) -0.0161(2) 0.0428(7) Uani 1 1 d . . . . .
O2 O 1.1423(6) 0.4309(5) 0.0515(5) 0.0471(17) Uani 1 1 d . . . . .
N4 N 0.5616(8) 0.1132(5) -0.0055(5) 0.0341(18) Uani 1 1 d . . . . .
N5 N 0.9259(7) 0.1959(5) 0.1261(5) 0.0326(17) Uani 1 1 d . . . . .
N6 N 0.9264(7) 0.1410(5) -0.0998(5) 0.0293(17) Uani 1 1 d . . . . .
C16 C 0.4327(9) 0.0982(6) 0.0049(6) 0.029(2) Uani 1 1 d . . . . .
C17 C 1.0233(8) 0.2884(6) 0.1347(6) 0.028(2) Uani 1 1 d . . . . .
C18 C 0.8263(9) 0.3586(7) 0.0217(7) 0.037(2) Uani 1 1 d . . . . .
H18A H 0.8199 0.3822 -0.0332 0.044 Uiso 1 1 calc R U . . .
H18B H 0.7491 0.2938 0.0069 0.044 Uiso 1 1 calc R U . . .
C19 C 0.7909(11) 0.4370(8) 0.1138(8) 0.061(3) Uani 1 1 d . . . . .
H19 H 0.8737 0.4995 0.1314 0.074 Uiso 1 1 calc R U . . .
H20 H 0.7899 0.4105 0.1672 0.074 Uiso 1 1 calc R U . . .
C20 C 0.6334(12) 0.4644(8) 0.1037(9) 0.064(3) Uani 1 1 d . . . . .
H21 H 0.6287 0.5242 0.1604 0.077 Uiso 1 1 calc R U . . .
H22 H 0.6292 0.4832 0.0456 0.077 Uiso 1 1 calc R U . . .
C21 C 0.4989(13) 0.3818(9) 0.0962(12) 0.108(6) Uani 1 1 d . . . . .
H23 H 0.5022 0.3223 0.0401 0.163 Uiso 1 1 calc R U . . .
H24 H 0.4059 0.4032 0.0888 0.163 Uiso 1 1 calc R U . . .
H25 H 0.4994 0.3648 0.1548 0.163 Uiso 1 1 calc R U . . .
C22 C 1.0278(9) 0.2339(7) -0.0788(6) 0.031(2) Uani 1 1 d . . . . .
C23 C 1.1392(10) 0.2537(8) -0.1395(7) 0.045(3) Uani 1 1 d . . . . .
H29 H 1.2087 0.3180 -0.1219 0.054 Uiso 1 1 calc R U . . .
C24 C 1.1462(11) 0.1762(8) -0.2274(7) 0.051(3) Uani 1 1 d . . . . .
H28 H 1.2202 0.1881 -0.2699 0.061 Uiso 1 1 calc R U . . .
C25 C 1.0423(11) 0.0813(8) -0.2513(7) 0.047(3) Uani 1 1 d . . . . .
H27 H 1.0433 0.0284 -0.3104 0.057 Uiso 1 1 calc R U . . .
C26 C 0.9383(10) 0.0675(7) -0.1855(7) 0.039(2) Uani 1 1 d . . . . .
H26 H 0.8707 0.0028 -0.2008 0.046 Uiso 1 1 calc R U . . .
C27 C 1.1287(9) 0.3464(7) 0.2182(7) 0.041(2) Uani 1 1 d . . . . .
H33 H 1.1936 0.4097 0.2232 0.049 Uiso 1 1 calc R U . . .
C28 C 1.1333(11) 0.3072(8) 0.2923(7) 0.047(3) Uani 1 1 d . . . . .
H32 H 1.2021 0.3436 0.3484 0.056 Uiso 1 1 calc R U . . .
C29 C 1.0373(11) 0.2154(8) 0.2830(7) 0.046(3) Uani 1 1 d . . . . .
H31 H 1.0386 0.1891 0.3334 0.056 Uiso 1 1 calc R U . . .
C30 C 0.9374(10) 0.1607(8) 0.1993(7) 0.043(2) Uani 1 1 d . . . . .
H30 H 0.8753 0.0965 0.1935 0.051 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
Cu1 N3 2.001(7) . ?
Cu1 N2 2.086(7) . ?
Cu1 N1 2.092(7) . ?
Cu1 S1 2.384(3) . ?
P1 O1 1.481(6) . ?
P1 C6 1.804(9) . ?
P1 C5 1.827(9) . ?
P1 C11 1.865(8) . ?
S1 C15 1.706(8) 2_556 ?
N1 C5 1.335(10) . ?
N1 C1 1.355(11) . ?
N2 C7 1.354(11) . ?
N2 C6 1.361(10) . ?
N3 C15 1.059(8) . ?
C1 C2 1.378(12) . ?
C1 H1 0.9300 . ?
C2 C3 1.373(13) . ?
C2 H2 0.9300 . ?
C3 C4 1.383(13) . ?
C3 H17 0.9300 . ?
C4 C5 1.394(11) . ?
C4 H16 0.9300 . ?
C6 C10 1.375(12) . ?
C7 C8 1.382(13) . ?
C7 H3 0.9300 . ?
C8 C9 1.386(14) . ?
C8 H4 0.9300 . ?
C9 C10 1.380(13) . ?
C9 H6 0.9300 . ?
C10 H5 0.9300 . ?
C11 C12 1.474(12) . ?
C11 H7 0.9700 . ?
C11 H15 0.9700 . ?
C12 C13 1.544(14) . ?
C12 H8 0.9700 . ?
C12 H14 0.9700 . ?
C13 C14 1.468(16) . ?
C13 H13 0.9700 . ?
C13 H9 0.9700 . ?
C14 H12 0.9600 . ?
C14 H11 0.9600 . ?
C14 H10 0.9600 . ?
C15 S1 1.706(8) 2_556 ?
Cu2 N4 1.959(7) . ?
Cu2 N6 2.068(7) . ?
Cu2 N5 2.088(7) . ?
Cu2 S2 2.398(3) . ?
P2 O2 1.467(6) . ?
P2 C18 1.794(8) . ?
P2 C17 1.819(9) . ?
P2 C22 1.830(9) . ?
S2 C16 1.669(8) 2_655 ?
N4 C16 1.134(9) . ?
N5 C30 1.332(11) . ?
N5 C17 1.365(10) . ?
N6 C26 1.346(11) . ?
N6 C22 1.352(10) . ?
C16 S2 1.669(8) 2_655 ?
C17 C27 1.405(11) . ?
C18 C19 1.509(13) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.552(12) . ?
C19 H19 0.9700 . ?
C19 H20 0.9700 . ?
C20 C21 1.445(14) . ?
C20 H21 0.9700 . ?
C20 H22 0.9700 . ?
C21 H23 0.9600 . ?
C21 H24 0.9600 . ?
C21 H25 0.9600 . ?
C22 C23 1.373(11) . ?
C23 C24 1.385(13) . ?
C23 H29 0.9300 . ?
C24 C25 1.380(13) . ?
C24 H28 0.9300 . ?
C25 C26 1.363(12) . ?
C25 H27 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.375(13) . ?
C27 H33 0.9300 . ?
C28 C29 1.349(13) . ?
C28 H32 0.9300 . ?
C29 C30 1.375(13) . ?
C29 H31 0.9300 . ?
C30 H30 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cu1 N2 118.1(2) . . ?
N3 Cu1 N1 120.9(3) . . ?
N2 Cu1 N1 95.6(3) . . ?
N3 Cu1 S1 103.69(18) . . ?
N2 Cu1 S1 106.7(2) . . ?
N1 Cu1 S1 111.3(2) . . ?
O1 P1 C6 110.2(4) . . ?
O1 P1 C5 112.7(4) . . ?
C6 P1 C5 105.2(4) . . ?
O1 P1 C11 116.2(4) . . ?
C6 P1 C11 106.2(4) . . ?
C5 P1 C11 105.6(4) . . ?
C15 S1 Cu1 94.8(3) 2_556 . ?
C5 N1 C1 117.6(7) . . ?
C5 N1 Cu1 123.0(6) . . ?
C1 N1 Cu1 118.7(6) . . ?
C7 N2 C6 117.6(7) . . ?
C7 N2 Cu1 119.2(6) . . ?
C6 N2 Cu1 122.9(6) . . ?
C15 N3 Cu1 161.6(7) . . ?
N1 C1 C2 123.0(9) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C3 C2 C1 118.6(9) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 119.5(9) . . ?
C2 C3 H17 120.2 . . ?
C4 C3 H17 120.2 . . ?
C3 C4 C5 118.5(9) . . ?
C3 C4 H16 120.7 . . ?
C5 C4 H16 120.7 . . ?
N1 C5 C4 122.6(8) . . ?
N1 C5 P1 118.8(6) . . ?
C4 C5 P1 118.5(7) . . ?
N2 C6 C10 122.0(8) . . ?
N2 C6 P1 119.1(6) . . ?
C10 C6 P1 118.9(7) . . ?
N2 C7 C8 122.8(9) . . ?
N2 C7 H3 118.6 . . ?
C8 C7 H3 118.6 . . ?
C7 C8 C9 119.1(10) . . ?
C7 C8 H4 120.5 . . ?
C9 C8 H4 120.5 . . ?
C8 C9 C10 118.5(9) . . ?
C8 C9 H6 120.8 . . ?
C10 C9 H6 120.8 . . ?
C6 C10 C9 120.1(9) . . ?
C6 C10 H5 120.0 . . ?
C9 C10 H5 120.0 . . ?
C12 C11 P1 111.1(6) . . ?
C12 C11 H7 109.4 . . ?
P1 C11 H7 109.4 . . ?
C12 C11 H15 109.4 . . ?
P1 C11 H15 109.4 . . ?
H7 C11 H15 108.0 . . ?
C11 C12 C13 110.8(8) . . ?
C11 C12 H8 109.5 . . ?
C13 C12 H8 109.5 . . ?
C11 C12 H14 109.5 . . ?
C13 C12 H14 109.5 . . ?
H8 C12 H14 108.1 . . ?
C14 C13 C12 111.9(10) . . ?
C14 C13 H13 109.2 . . ?
C12 C13 H13 109.2 . . ?
C14 C13 H9 109.2 . . ?
C12 C13 H9 109.2 . . ?
H13 C13 H9 107.9 . . ?
C13 C14 H12 109.5 . . ?
C13 C14 H11 109.5 . . ?
H12 C14 H11 109.5 . . ?
C13 C14 H10 109.5 . . ?
H12 C14 H10 109.5 . . ?
H11 C14 H10 109.5 . . ?
N3 C15 S1 177.9(7) . 2_556 ?
N4 Cu2 N6 121.5(3) . . ?
N4 Cu2 N5 118.6(3) . . ?
N6 Cu2 N5 96.4(3) . . ?
N4 Cu2 S2 103.6(2) . . ?
N6 Cu2 S2 109.4(2) . . ?
N5 Cu2 S2 106.6(2) . . ?
O2 P2 C18 113.4(4) . . ?
O2 P2 C17 111.3(4) . . ?
C18 P2 C17 108.6(4) . . ?
O2 P2 C22 112.2(4) . . ?
C18 P2 C22 104.2(4) . . ?
C17 P2 C22 106.7(4) . . ?
C16 S2 Cu2 95.0(3) 2_655 . ?
C16 N4 Cu2 160.2(7) . . ?
C30 N5 C17 117.3(7) . . ?
C30 N5 Cu2 119.9(6) . . ?
C17 N5 Cu2 122.5(6) . . ?
C26 N6 C22 116.3(7) . . ?
C26 N6 Cu2 120.0(6) . . ?
C22 N6 Cu2 123.2(5) . . ?
N4 C16 S2 177.6(8) . 2_655 ?
N5 C17 C27 122.0(8) . . ?
N5 C17 P2 119.2(6) . . ?
C27 C17 P2 118.9(7) . . ?
C19 C18 P2 111.6(6) . . ?
C19 C18 H18A 109.3 . . ?
P2 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
P2 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
C18 C19 C20 114.0(8) . . ?
C18 C19 H19 108.7 . . ?
C20 C19 H19 108.7 . . ?
C18 C19 H20 108.7 . . ?
C20 C19 H20 108.7 . . ?
H19 C19 H20 107.6 . . ?
C21 C20 C19 113.8(10) . . ?
C21 C20 H21 108.8 . . ?
C19 C20 H21 108.8 . . ?
C21 C20 H22 108.8 . . ?
C19 C20 H22 108.8 . . ?
H21 C20 H22 107.7 . . ?
C20 C21 H23 109.5 . . ?
C20 C21 H24 109.5 . . ?
H23 C21 H24 109.5 . . ?
C20 C21 H25 109.5 . . ?
H23 C21 H25 109.5 . . ?
H24 C21 H25 109.5 . . ?
N6 C22 C23 122.9(8) . . ?
N6 C22 P2 118.9(6) . . ?
C23 C22 P2 118.2(7) . . ?
C22 C23 C24 118.9(9) . . ?
C22 C23 H29 120.6 . . ?
C24 C23 H29 120.6 . . ?
C25 C24 C23 119.3(9) . . ?
C25 C24 H28 120.4 . . ?
C23 C24 H28 120.4 . . ?
C26 C25 C24 117.9(9) . . ?
C26 C25 H27 121.0 . . ?
C24 C25 H27 121.0 . . ?
N6 C26 C25 124.7(9) . . ?
N6 C26 H26 117.7 . . ?
C25 C26 H26 117.7 . . ?
C28 C27 C17 118.1(9) . . ?
C28 C27 H33 120.9 . . ?
C17 C27 H33 120.9 . . ?
C29 C28 C27 119.6(9) . . ?
C29 C28 H32 120.2 . . ?
C27 C28 H32 120.2 . . ?
C28 C29 C30 120.2(9) . . ?
C28 C29 H31 119.9 . . ?
C30 C29 H31 119.9 . . ?
N5 C30 C29 122.8(9) . . ?
N5 C30 H30 118.6 . . ?
C29 C30 H30 118.6 . . ?

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 1.6(12) . . . . ?
Cu1 N1 C1 C2 172.4(7) . . . . ?
N1 C1 C2 C3 -1.6(14) . . . . ?
C1 C2 C3 C4 1.4(15) . . . . ?
C2 C3 C4 C5 -1.3(15) . . . . ?
C1 N1 C5 C4 -1.4(12) . . . . ?
Cu1 N1 C5 C4 -171.8(6) . . . . ?
C1 N1 C5 P1 -176.7(6) . . . . ?
Cu1 N1 C5 P1 12.9(9) . . . . ?
C3 C4 C5 N1 1.3(14) . . . . ?
C3 C4 C5 P1 176.6(7) . . . . ?
O1 P1 C5 N1 -177.0(6) . . . . ?
C6 P1 C5 N1 -56.9(7) . . . . ?
C11 P1 C5 N1 55.1(7) . . . . ?
O1 P1 C5 C4 7.5(8) . . . . ?
C6 P1 C5 C4 127.6(7) . . . . ?
C11 P1 C5 C4 -120.4(7) . . . . ?
C7 N2 C6 C10 2.0(11) . . . . ?
Cu1 N2 C6 C10 175.3(6) . . . . ?
C7 N2 C6 P1 -179.1(6) . . . . ?
Cu1 N2 C6 P1 -5.8(8) . . . . ?
O1 P1 C6 N2 174.2(6) . . . . ?
C5 P1 C6 N2 52.5(7) . . . . ?
C11 P1 C6 N2 -59.1(7) . . . . ?
O1 P1 C6 C10 -6.8(8) . . . . ?
C5 P1 C6 C10 -128.5(7) . . . . ?
C11 P1 C6 C10 119.9(7) . . . . ?
C6 N2 C7 C8 -1.1(12) . . . . ?
Cu1 N2 C7 C8 -174.7(7) . . . . ?
N2 C7 C8 C9 0.0(14) . . . . ?
C7 C8 C9 C10 0.4(14) . . . . ?
N2 C6 C10 C9 -1.6(13) . . . . ?
P1 C6 C10 C9 179.4(7) . . . . ?
C8 C9 C10 C6 0.4(14) . . . . ?
O1 P1 C11 C12 56.0(9) . . . . ?
C6 P1 C11 C12 -66.9(8) . . . . ?
C5 P1 C11 C12 -178.3(8) . . . . ?
P1 C11 C12 C13 -167.5(8) . . . . ?
C11 C12 C13 C14 -63.0(14) . . . . ?
C30 N5 C17 C27 -1.9(11) . . . . ?
Cu2 N5 C17 C27 -176.0(6) . . . . ?
C30 N5 C17 P2 178.2(6) . . . . ?
Cu2 N5 C17 P2 4.1(8) . . . . ?
O2 P2 C17 N5 -172.5(6) . . . . ?
C18 P2 C17 N5 62.0(7) . . . . ?
C22 P2 C17 N5 -49.9(7) . . . . ?
O2 P2 C17 C27 7.6(8) . . . . ?
C18 P2 C17 C27 -117.9(7) . . . . ?
C22 P2 C17 C27 130.3(6) . . . . ?
O2 P2 C18 C19 -62.7(9) . . . . ?
C17 P2 C18 C19 61.6(8) . . . . ?
C22 P2 C18 C19 175.1(7) . . . . ?
P2 C18 C19 C20 175.3(7) . . . . ?
C18 C19 C20 C21 69.7(14) . . . . ?
C26 N6 C22 C23 -1.0(12) . . . . ?
Cu2 N6 C22 C23 171.4(7) . . . . ?
C26 N6 C22 P2 178.9(6) . . . . ?
Cu2 N6 C22 P2 -8.8(9) . . . . ?
O2 P2 C22 N6 175.0(6) . . . . ?
C18 P2 C22 N6 -62.0(7) . . . . ?
C17 P2 C22 N6 52.8(7) . . . . ?
O2 P2 C22 C23 -5.2(9) . . . . ?
C18 P2 C22 C23 117.8(8) . . . . ?
C17 P2 C22 C23 -127.3(7) . . . . ?
N6 C22 C23 C24 1.7(14) . . . . ?
P2 C22 C23 C24 -178.2(7) . . . . ?
C22 C23 C24 C25 -0.5(15) . . . . ?
C23 C24 C25 C26 -1.2(15) . . . . ?
C22 N6 C26 C25 -0.9(13) . . . . ?
Cu2 N6 C26 C25 -173.6(7) . . . . ?
C24 C25 C26 N6 2.0(15) . . . . ?
N5 C17 C27 C28 0.6(12) . . . . ?
P2 C17 C27 C28 -179.5(7) . . . . ?
C17 C27 C28 C29 -0.3(13) . . . . ?
C27 C28 C29 C30 1.1(14) . . . . ?
C17 N5 C30 C29 2.8(12) . . . . ?
Cu2 N5 C30 C29 177.1(7) . . . . ?
C28 C29 C30 N5 -2.5(14) . . . . ?

_refine_diff_density_max         1.876
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.141

####################################################################### 
# 
# 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_3_b1
_database_code_depnum_ccdc_archive 'CCDC 1550542'
_audit_update_record             
;
2018-01-15 deposited with the CCDC.
2018-01-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H54 Cu2 I2 N4 O2 P2, 0.67 (C2 H3 N)'
_chemical_formula_sum            'C39.33 H56 Cu2 I2 N4.67 O2 P2'
_chemical_formula_weight         1069.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   9.9811(4)
_cell_length_b                   18.1601(8)
_cell_length_c                   19.7982(9)
_cell_angle_alpha                71.782(2)
_cell_angle_beta                 80.077(2)
_cell_angle_gamma                84.603(2)
_cell_volume                     3354.6(3)
_cell_formula_units_Z            3
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9951
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      28.67

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_F_000             1604
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    2.440
_shelx_estimated_absorpt_T_min   0.465
_shelx_estimated_absorpt_T_max   0.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7116
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29117
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.342
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             11792
_reflns_number_gt                8717
_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-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          'Bruker SHELXTL'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0710P)²+41.1520P] 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         11792
_refine_ls_number_parameters     687
_refine_ls_number_restraints     598
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0750
_refine_ls_wR_factor_ref         0.1986
_refine_ls_wR_factor_gt          0.1820
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.053
_refine_ls_shift/su_mean         0.002

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 0.05597(6) 0.43774(4) 0.60974(4) 0.03576(18) Uani 1 1 d . U . . .
Cu1 Cu 0.10639(10) 0.54741(6) 0.48237(7) 0.0322(3) Uani 1 1 d . U . . .
P1 P 0.3652(2) 0.67412(14) 0.41089(15) 0.0339(6) Uani 1 1 d . U . . .
N1 N 0.1387(7) 0.6416(4) 0.5150(5) 0.0344(17) Uani 1 1 d . U . . .
N2 N 0.3048(7) 0.5217(4) 0.4394(4) 0.0295(16) Uani 1 1 d . U . . .
O1 O 0.4906(6) 0.7178(4) 0.3978(4) 0.0451(18) Uani 1 1 d . U . . .
C1 C 0.0583(9) 0.6526(6) 0.5723(6) 0.042(2) Uani 1 1 d . U . . .
H1 H -0.0250 0.6267 0.5886 0.050 Uiso 1 1 calc R U . . .
C2 C 0.0908(11) 0.7004(7) 0.6094(7) 0.055(3) Uani 1 1 d . U . . .
H2 H 0.0308 0.7067 0.6501 0.066 Uiso 1 1 calc R U . . .
C3 C 0.2116(10) 0.7385(6) 0.5863(7) 0.051(3) Uani 1 1 d . U . . .
H3 H 0.2369 0.7705 0.6114 0.061 Uiso 1 1 calc R U . . .
C4 C 0.2931(10) 0.7293(5) 0.5268(6) 0.042(2) Uani 1 1 d . U . . .
H4 H 0.3760 0.7554 0.5095 0.050 Uiso 1 1 calc R U . . .
C5 C 0.2549(8) 0.6817(5) 0.4915(5) 0.0317(18) Uani 1 1 d . U . . .
C6 C 0.3375(9) 0.4493(5) 0.4376(5) 0.036(2) Uani 1 1 d . U . . .
H6 H 0.2669 0.4135 0.4515 0.043 Uiso 1 1 calc R U . . .
C7 C 0.4675(9) 0.4234(6) 0.4168(6) 0.041(2) Uani 1 1 d . U . . .
H7 H 0.4856 0.3716 0.4152 0.049 Uiso 1 1 calc R U . . .
C8 C 0.5710(10) 0.4750(6) 0.3983(6) 0.042(2) Uani 1 1 d . U . . .
H8 H 0.6621 0.4589 0.3842 0.050 Uiso 1 1 calc R U . . .
C9 C 0.5406(9) 0.5499(6) 0.4005(5) 0.036(2) Uani 1 1 d . U . . .
H9 H 0.6104 0.5859 0.3890 0.043 Uiso 1 1 calc R U . . .
C10 C 0.4073(8) 0.5715(5) 0.4196(5) 0.0286(18) Uani 1 1 d . U . . .
C11 C 0.2604(10) 0.7057(6) 0.3408(6) 0.042(2) Uani 1 1 d . U . . .
H11A H 0.1738 0.6785 0.3580 0.050 Uiso 1 1 calc R U . . .
H11B H 0.2382 0.7619 0.3315 0.050 Uiso 1 1 calc R U . . .
C12 C 0.3238(12) 0.6918(7) 0.2711(6) 0.056(3) Uani 1 1 d . U . . .
H12A H 0.3507 0.6360 0.2802 0.067 Uiso 1 1 calc R U . . .
H12B H 0.4071 0.7217 0.2516 0.067 Uiso 1 1 calc R U . . .
C13 C 0.2272(13) 0.7152(7) 0.2159(7) 0.061(3) Uani 1 1 d . U . . .
H13A H 0.1421 0.6871 0.2365 0.074 Uiso 1 1 calc R U . . .
H13B H 0.2037 0.7714 0.2054 0.074 Uiso 1 1 calc R U . . .
C14 C 0.2862(15) 0.6983(8) 0.1471(7) 0.071(3) Uani 1 1 d . U . . .
H14A H 0.3159 0.6428 0.1588 0.085 Uiso 1 1 calc R U . . .
H14B H 0.3684 0.7289 0.1257 0.085 Uiso 1 1 calc R U . . .
C15 C 0.1924(18) 0.7154(11) 0.0905(8) 0.101(5) Uani 1 1 d D U . . .
H15A H 0.1663 0.7715 0.0760 0.121 Uiso 1 1 calc R U . . .
H15B H 0.1083 0.6865 0.1116 0.121 Uiso 1 1 calc R U . . .
C16 C 0.260(2) 0.6926(12) 0.0228(10) 0.148(7) Uani 1 1 d D U . . .
H16A H 0.3312 0.7302 -0.0027 0.177 Uiso 1 1 calc R U . . .
H16B H 0.1898 0.7013 -0.0089 0.177 Uiso 1 1 calc R U . . .
C17 C 0.3268(17) 0.6100(9) 0.0281(19) 0.224(11) Uani 1 1 d D U . . .
H17A H 0.3786 0.5951 0.0691 0.269 Uiso 1 1 calc R U . . .
H17B H 0.3940 0.6149 -0.0160 0.269 Uiso 1 1 calc R U . . .
C18 C 0.2344 0.5394 0.0375(14) 0.202(3) Uani 1 1 d D U . . .
H18A H 0.2739 0.5090 0.0046 0.243 Uiso 1 1 calc R U . . .
H18B H 0.2238 0.5046 0.0876 0.243 Uiso 1 1 calc R U . . .
C19 C 0.0923(15) 0.5808 0.0174(15) 0.239(5) Uani 1 1 d D U . . .
H19A H 0.0280 0.5415 0.0218 0.358 Uiso 1 1 calc R U . . .
H19B H 0.0559 0.6110 0.0503 0.358 Uiso 1 1 calc R U . . .
H19C H 0.1057 0.6155 -0.0321 0.358 Uiso 1 1 calc R U . . .
I1A I 0.06417(7) 0.10067(5) 1.02929(5) 0.0625(3) Uani 1 1 d . U . . .
Cu1A Cu 0.11782(13) -0.00591(9) 0.96038(8) 0.0544(4) Uani 1 1 d . U . . .
P1A P 0.4062(3) -0.0515(2) 0.8595(2) 0.0745(11) Uani 1 1 d . U . . .
O1A O 0.5431(10) -0.0535(7) 0.8170(7) 0.101(4) Uani 1 1 d . U . . .
N1A N 0.2959(9) -0.0624(5) 0.9978(6) 0.056(2) Uani 1 1 d . U . . .
N2A N 0.1977(10) 0.0603(7) 0.8587(6) 0.066(3) Uani 1 1 d . U . . .
C1A C 0.4106(11) -0.0704(7) 0.9538(8) 0.062(3) Uani 1 1 d . U . . .
C2A C 0.5353(12) -0.0968(7) 0.9815(9) 0.068(3) Uani 1 1 d . U . . .
H2A H 0.6164 -0.1015 0.9497 0.082 Uiso 1 1 calc R U . . .
C3A C 0.5379(14) -0.1148(8) 1.0521(10) 0.076(3) Uani 1 1 d . U . . .
H3A H 0.6210 -0.1316 1.0707 0.091 Uiso 1 1 calc R U . . .
C4A C 0.4202(13) -0.1087(7) 1.0975(9) 0.070(3) Uani 1 1 d . U . . .
H4A H 0.4186 -0.1232 1.1481 0.083 Uiso 1 1 calc R U . . .
C5A C 0.3038(12) -0.0808(7) 1.0671(8) 0.060(3) Uani 1 1 d . U . . .
H5A H 0.2231 -0.0744 1.0984 0.072 Uiso 1 1 calc R U . . .
C6A C 0.3272(12) 0.0413(9) 0.8260(7) 0.065(3) Uani 1 1 d . U . . .
C7A C 0.3902(15) 0.0983(10) 0.7667(8) 0.079(4) Uani 1 1 d . U . . .
H7A H 0.4772 0.0866 0.7432 0.095 Uiso 1 1 calc R U . . .
C8A C 0.3323(15) 0.1675(10) 0.7425(8) 0.080(4) Uani 1 1 d . U . . .
H8A H 0.3801 0.2055 0.7034 0.096 Uiso 1 1 calc R U . . .
C9A C 0.2005(17) 0.1867(10) 0.7734(9) 0.092(5) Uani 1 1 d . U . . .
H9A H 0.1559 0.2359 0.7554 0.110 Uiso 1 1 calc R U . . .
C10A C 0.1418(15) 0.1296(9) 0.8309(8) 0.074(4) Uani 1 1 d . U . . .
H10A H 0.0530 0.1407 0.8527 0.089 Uiso 1 1 calc R U . . .
C11A C 0.3012(15) -0.1268(9) 0.8603(8) 0.077(4) Uani 1 1 d . U . . .
H11C H 0.3524 -0.1770 0.8762 0.092 Uiso 1 1 calc R U . . .
H11D H 0.2198 -0.1277 0.8970 0.092 Uiso 1 1 calc R U . . .
C12A C 0.2567(19) -0.1224(10) 0.7959(9) 0.102(5) Uani 1 1 d D U . . .
H12C H 0.3366 -0.1145 0.7574 0.123 Uiso 1 1 calc R U . . .
H12D H 0.1945 -0.0761 0.7833 0.123 Uiso 1 1 calc R U . . .
C13A C 0.1826(18) -0.1939(9) 0.7963(9) 0.094(4) Uani 1 1 d D U . . .
H13C H 0.1125 -0.2085 0.8396 0.113 Uiso 1 1 calc R U . . .
H13D H 0.1364 -0.1807 0.7534 0.113 Uiso 1 1 calc R U . . .
C14A C 0.281(2) -0.2602(12) 0.7963(13) 0.127(7) Uani 1 1 d D U . . .
H14C H 0.3218 -0.2760 0.8412 0.153 Uiso 1 1 calc R U . . .
H14D H 0.3557 -0.2439 0.7554 0.153 Uiso 1 1 calc R U . . .
C15A C 0.213(3) -0.3295(13) 0.7903(16) 0.169(9) Uani 1 1 d D U . . .
H15C H 0.1514 -0.3112 0.7538 0.203 Uiso 1 1 calc R U . . .
H15D H 0.1588 -0.3556 0.8370 0.203 Uiso 1 1 calc R U . . .
C16A C 0.322(3) -0.3874(16) 0.7686(16) 0.195(7) Uani 1 1 d D U . . .
H16C H 0.2739 -0.4345 0.7733 0.234 Uiso 1 1 calc R U . . .
H16D H 0.3551 -0.3645 0.7167 0.234 Uiso 1 1 calc R U . . .
C17A C 0.4477 -0.4151(19) 0.8052(18) 0.242(12) Uani 1 1 d D U . . .
H17C H 0.4163 -0.4443 0.8560 0.291 Uiso 1 1 calc R U . . .
H17D H 0.4916 -0.3686 0.8054 0.291 Uiso 1 1 calc R U . . .
C18A C 0.5578(12) -0.4659(15) 0.7748(14) 0.178(8) Uani 1 1 d D U . . .
H18C H 0.5241 -0.4720 0.7327 0.214 Uiso 1 1 calc R U . . .
H18D H 0.5526 -0.5176 0.8114 0.214 Uiso 1 1 calc R U . . .
C19A C 0.7110 -0.4534 0.7502(17) 0.209(5) Uani 1 1 d D U . . .
H19D H 0.7536 -0.4966 0.7334 0.313 Uiso 1 1 calc R U . . .
H19E H 0.7241 -0.4047 0.7110 0.313 Uiso 1 1 calc R U . . .
H19F H 0.7530 -0.4509 0.7907 0.313 Uiso 1 1 calc R U . . .
I1B I 0.06854(6) -0.06483(4) 1.60581(4) 0.0429(2) Uani 1 1 d . U . . .
Cu1B Cu 0.10729(10) 0.04585(6) 1.47931(7) 0.0347(3) Uani 1 1 d . U . . .
P1B P 0.3598(2) 0.17541(13) 1.40726(14) 0.0312(5) Uani 1 1 d . U . . .
O1B O 0.4839(6) 0.2203(4) 1.3942(4) 0.0404(16) Uani 1 1 d . U . . .
N1B N 0.3035(7) 0.0221(4) 1.4332(4) 0.0330(17) Uani 1 1 d . U . . .
N2B N 0.1357(7) 0.1401(4) 1.5122(5) 0.0352(17) Uani 1 1 d . U . . .
C1B C 0.4047(8) 0.0725(5) 1.4150(5) 0.0289(18) Uani 1 1 d . U . . .
C2B C 0.5392(9) 0.0529(6) 1.3975(5) 0.035(2) Uani 1 1 d . U . . .
H2B H 0.6074 0.0897 1.3863 0.042 Uiso 1 1 calc R U . . .
C3B C 0.5724(9) -0.0234(6) 1.3968(6) 0.041(2) Uani 1 1 d . U . . .
H3B H 0.6645 -0.0395 1.3854 0.049 Uiso 1 1 calc R U . . .
C4B C 0.4700(9) -0.0749(6) 1.4129(6) 0.038(2) Uani 1 1 d . U . . .
H4B H 0.4898 -0.1265 1.4110 0.046 Uiso 1 1 calc R U . . .
C5B C 0.3384(9) -0.0498(5) 1.4319(6) 0.036(2) Uani 1 1 d . U . . .
H5B H 0.2686 -0.0860 1.4448 0.044 Uiso 1 1 calc R U . . .
C6B C 0.2485(8) 0.1823(5) 1.4892(5) 0.0297(17) Uani 1 1 d . U . . .
C7B C 0.2822(10) 0.2322(5) 1.5228(6) 0.038(2) Uani 1 1 d . U . . .
H7B H 0.3638 0.2596 1.5053 0.045 Uiso 1 1 calc R U . . .
C8B C 0.1978(11) 0.2420(6) 1.5812(7) 0.048(2) Uani 1 1 d . U . . .
H8B H 0.2195 0.2758 1.6055 0.057 Uiso 1 1 calc R U . . .
C9B C 0.0809(11) 0.2019(6) 1.6040(7) 0.051(3) Uani 1 1 d . U . . .
H9B H 0.0187 0.2089 1.6438 0.061 Uiso 1 1 calc R U . . .
C10B C 0.0532(9) 0.1510(6) 1.5690(6) 0.039(2) Uani 1 1 d . U . . .
H10B H -0.0278 0.1229 1.5863 0.047 Uiso 1 1 calc R U . . .
C11B C 0.2520(9) 0.2090(6) 1.3380(6) 0.038(2) Uani 1 1 d . U . . .
H11E H 0.1724 0.1759 1.3521 0.046 Uiso 1 1 calc R U . . .
H11F H 0.2177 0.2626 1.3357 0.046 Uiso 1 1 calc R U . . .
C12B C 0.3197(12) 0.2086(7) 1.2648(6) 0.052(3) Uani 1 1 d . U . . .
H12E H 0.3452 0.1544 1.2654 0.062 Uiso 1 1 calc R U . . .
H12F H 0.4044 0.2375 1.2523 0.062 Uiso 1 1 calc R U . . .
C13B C 0.2283(13) 0.2453(7) 1.2069(7) 0.057(3) Uani 1 1 d . U . . .
H13E H 0.1490 0.2127 1.2162 0.068 Uiso 1 1 calc R U . . .
H13F H 0.1936 0.2971 1.2104 0.068 Uiso 1 1 calc R U . . .
C14B C 0.3014(15) 0.2541(8) 1.1311(7) 0.070(3) Uani 1 1 d . U . . .
H14E H 0.3794 0.2876 1.1218 0.084 Uiso 1 1 calc R U . . .
H14F H 0.3384 0.2024 1.1284 0.084 Uiso 1 1 calc R U . . .
C15B C 0.2150(15) 0.2880(8) 1.0726(7) 0.070(3) Uani 1 1 d . U . . .
H15E H 0.1724 0.3380 1.0773 0.083 Uiso 1 1 calc R U . . .
H15F H 0.1410 0.2525 1.0795 0.083 Uiso 1 1 calc R U . . .
C16B C 0.2935(16) 0.3016(9) 0.9970(7) 0.077(4) Uani 1 1 d . U . . .
H16E H 0.3686 0.3361 0.9909 0.092 Uiso 1 1 calc R U . . .
H16F H 0.3350 0.2513 0.9926 0.092 Uiso 1 1 calc R U . . .
C17B C 0.2120(17) 0.3366(9) 0.9363(8) 0.084(4) Uani 1 1 d . U . . .
H17E H 0.1725 0.3877 0.9395 0.101 Uiso 1 1 calc R U . . .
H17F H 0.1357 0.3029 0.9425 0.101 Uiso 1 1 calc R U . . .
C18B C 0.294(2) 0.3476(13) 0.8614(9) 0.119(6) Uani 1 1 d . U . . .
H18E H 0.3716 0.3803 0.8553 0.143 Uiso 1 1 calc R U . . .
H18F H 0.3311 0.2964 0.8574 0.143 Uiso 1 1 calc R U . . .
C19B C 0.211(3) 0.3845(14) 0.8027(10) 0.145(8) Uani 1 1 d . U . . .
H19G H 0.1432 0.3483 0.8034 0.218 Uiso 1 1 calc R U . . .
H19H H 0.2704 0.3973 0.7562 0.218 Uiso 1 1 calc R U . . .
H19I H 0.1641 0.4319 0.8100 0.218 Uiso 1 1 calc R U . . .
C2S C 0.192(3) 0.9586(15) 0.2579(15) 0.163(12) Uani 1 1 d . U . . .
N1S N 0.215(4) 0.9066(14) 0.2697(19) 0.263(18) Uani 1 1 d . U . . .
C1S C 0.147(3) 1.0383(14) 0.2265(17) 0.198(14) Uani 1 1 d . U . . .
H1SA H 0.1334 1.0463 0.1768 0.297 Uiso 1 1 calc R U . . .
H1SB H 0.2162 1.0730 0.2269 0.297 Uiso 1 1 calc R U . . .
H1SC H 0.0610 1.0498 0.2545 0.297 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
I1 Cu1 2.5793(13) 2_566 ?
I1 Cu1 2.6813(13) . ?
Cu1 N1 2.077(8) . ?
Cu1 N2 2.087(7) . ?
Cu1 I1 2.5794(13) 2_566 ?
Cu1 Cu1 2.718(2) 2_566 ?
P1 O1 1.487(6) . ?
P1 C11 1.800(10) . ?
P1 C5 1.810(10) . ?
P1 C10 1.833(9) . ?
N1 C1 1.330(13) . ?
N1 C5 1.361(11) . ?
N2 C6 1.335(12) . ?
N2 C10 1.353(10) . ?
C1 C2 1.389(15) . ?
C1 H1 0.9500 . ?
C2 C3 1.382(15) . ?
C2 H2 0.9500 . ?
C3 C4 1.358(16) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(13) . ?
C4 H4 0.9500 . ?
C6 C7 1.378(13) . ?
C6 H6 0.9500 . ?
C7 C8 1.384(14) . ?
C7 H7 0.9500 . ?
C8 C9 1.380(14) . ?
C8 H8 0.9500 . ?
C9 C10 1.374(12) . ?
C9 H9 0.9500 . ?
C11 C12 1.501(16) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.516(16) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.500(19) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.523(19) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.550(10) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.562(10) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.595(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.594(8) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
I1A Cu1A 2.5578(15) 2_557 ?
I1A Cu1A 2.6643(17) . ?
Cu1A N2A 2.061(11) . ?
Cu1A N1A 2.097(10) . ?
Cu1A I1A 2.5578(15) 2_557 ?
Cu1A Cu1A 2.623(2) 2_557 ?
P1A O1A 1.480(9) . ?
P1A C6A 1.769(16) . ?
P1A C11A 1.794(14) . ?
P1A C1A 1.799(15) . ?
N1A C5A 1.320(16) . ?
N1A C1A 1.339(14) . ?
N2A C10A 1.318(17) . ?
N2A C6A 1.406(15) . ?
C1A C2A 1.427(18) . ?
C2A C3A 1.34(2) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.369(19) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.383(18) . ?
C4A H4A 0.9500 . ?
C5A H5A 0.9500 . ?
C6A C7A 1.398(18) . ?
C7A C8A 1.31(2) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.41(2) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.364(19) . ?
C9A H9A 0.9500 . ?
C10A H10A 0.9500 . ?
C11A C12A 1.40(2) . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C12A C13A 1.550(9) . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C13A C14A 1.48(3) . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
C14A C15A 1.529(10) . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C15A C16A 1.540(10) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C16A C17A 1.523(10) . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
C17A C18A 1.532(10) . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C18A C19A 1.538(10) . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
I1B Cu1B 2.5653(13) 2_558 ?
I1B Cu1B 2.6696(14) . ?
Cu1B N2B 2.070(8) . ?
Cu1B N1B 2.080(7) . ?
Cu1B I1B 2.5653(13) 2_558 ?
Cu1B Cu1B 2.692(2) 2_558 ?
P1B O1B 1.487(6) . ?
P1B C11B 1.808(10) . ?
P1B C6B 1.833(10) . ?
P1B C1B 1.845(9) . ?
N1B C5B 1.325(12) . ?
N1B C1B 1.353(11) . ?
N2B C10B 1.332(13) . ?
N2B C6B 1.353(11) . ?
C1B C2B 1.370(12) . ?
C2B C3B 1.396(14) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.380(13) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.379(13) . ?
C4B H4B 0.9500 . ?
C5B H5B 0.9500 . ?
C6B C7B 1.374(13) . ?
C7B C8B 1.357(15) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.367(15) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.387(15) . ?
C9B H9B 0.9500 . ?
C10B H10B 0.9500 . ?
C11B C12B 1.492(15) . ?
C11B H11E 0.9900 . ?
C11B H11F 0.9900 . ?
C12B C13B 1.536(16) . ?
C12B H12E 0.9900 . ?
C12B H12F 0.9900 . ?
C13B C14B 1.517(18) . ?
C13B H13E 0.9900 . ?
C13B H13F 0.9900 . ?
C14B C15B 1.504(17) . ?
C14B H14E 0.9900 . ?
C14B H14F 0.9900 . ?
C15B C16B 1.522(19) . ?
C15B H15E 0.9900 . ?
C15B H15F 0.9900 . ?
C16B C17B 1.507(19) . ?
C16B H16E 0.9900 . ?
C16B H16F 0.9900 . ?
C17B C18B 1.53(2) . ?
C17B H17E 0.9900 . ?
C17B H17F 0.9900 . ?
C18B C19B 1.49(3) . ?
C18B H18E 0.9900 . ?
C18B H18F 0.9900 . ?
C19B H19G 0.9800 . ?
C19B H19H 0.9800 . ?
C19B H19I 0.9800 . ?
C2S N1S 0.92(3) . ?
C2S C1S 1.45(3) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu1 62.18(4) 2_566 . ?
N1 Cu1 N2 100.4(3) . . ?
N1 Cu1 I1 120.2(2) . 2_566 ?
N2 Cu1 I1 110.1(2) . 2_566 ?
N1 Cu1 I1 100.9(2) . . ?
N2 Cu1 I1 105.2(2) . . ?
I1 Cu1 I1 117.82(4) 2_566 . ?
N1 Cu1 Cu1 131.5(2) . 2_566 ?
N2 Cu1 Cu1 125.8(2) . 2_566 ?
I1 Cu1 Cu1 60.75(4) 2_566 2_566 ?
I1 Cu1 Cu1 57.07(4) . 2_566 ?
O1 P1 C11 115.4(4) . . ?
O1 P1 C5 111.2(4) . . ?
C11 P1 C5 105.2(5) . . ?
O1 P1 C10 110.9(4) . . ?
C11 P1 C10 104.7(5) . . ?
C5 P1 C10 109.1(4) . . ?
C1 N1 C5 117.2(8) . . ?
C1 N1 Cu1 118.4(6) . . ?
C5 N1 Cu1 122.7(6) . . ?
C6 N2 C10 116.9(7) . . ?
C6 N2 Cu1 118.4(6) . . ?
C10 N2 Cu1 124.4(6) . . ?
N1 C1 C2 122.8(9) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 119.2(11) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C4 C3 C2 118.5(10) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C3 C4 C5 119.8(9) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 122.3(9) . . ?
N1 C5 P1 120.0(7) . . ?
C4 C5 P1 117.7(7) . . ?
N2 C6 C7 123.9(8) . . ?
N2 C6 H6 118.0 . . ?
C7 C6 H6 118.0 . . ?
C6 C7 C8 118.1(9) . . ?
C6 C7 H7 121.0 . . ?
C8 C7 H7 121.0 . . ?
C9 C8 C7 119.3(9) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C10 C9 C8 118.6(9) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
N2 C10 C9 123.1(8) . . ?
N2 C10 P1 118.6(6) . . ?
C9 C10 P1 118.1(7) . . ?
C12 C11 P1 114.6(7) . . ?
C12 C11 H11A 108.6 . . ?
P1 C11 H11A 108.6 . . ?
C12 C11 H11B 108.6 . . ?
P1 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C11 C12 C13 111.9(10) . . ?
C11 C12 H12A 109.2 . . ?
C13 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
C13 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C14 C13 C12 112.8(11) . . ?
C14 C13 H13A 109.0 . . ?
C12 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
C12 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C13 C14 C15 116.2(13) . . ?
C13 C14 H14A 108.2 . . ?
C15 C14 H14A 108.2 . . ?
C13 C14 H14B 108.2 . . ?
C15 C14 H14B 108.3 . . ?
H14A C14 H14B 107.4 . . ?
C14 C15 C16 112.4(15) . . ?
C14 C15 H15A 109.1 . . ?
C16 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
C16 C15 H15B 109.1 . . ?
H15A C15 H15B 107.9 . . ?
C15 C16 C17 122(2) . . ?
C15 C16 H16A 106.8 . . ?
C17 C16 H16A 106.8 . . ?
C15 C16 H16B 106.8 . . ?
C17 C16 H16B 106.8 . . ?
H16A C16 H16B 106.7 . . ?
C16 C17 C18 120.1(14) . . ?
C16 C17 H17A 107.3 . . ?
C18 C17 H17A 107.2 . . ?
C16 C17 H17B 107.3 . . ?
C18 C17 H17B 107.3 . . ?
H17A C17 H17B 106.9 . . ?
C19 C18 C17 103.6(5) . . ?
C19 C18 H18A 111.1 . . ?
C17 C18 H18A 111.0 . . ?
C19 C18 H18B 111.0 . . ?
C17 C18 H18B 111.1 . . ?
H18A C18 H18B 109.0 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.4 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Cu1A I1A Cu1A 60.27(5) 2_557 . ?
N2A Cu1A N1A 100.3(4) . . ?
N2A Cu1A I1A 117.7(3) . 2_557 ?
N1A Cu1A I1A 112.6(2) . 2_557 ?
N2A Cu1A Cu1A 130.9(3) . 2_557 ?
N1A Cu1A Cu1A 126.2(3) . 2_557 ?
I1A Cu1A Cu1A 61.88(5) 2_557 2_557 ?
N2A Cu1A I1A 101.5(3) . . ?
N1A Cu1A I1A 102.3(3) . . ?
I1A Cu1A I1A 119.73(5) 2_557 . ?
Cu1A Cu1A I1A 57.85(6) 2_557 . ?
O1A P1A C6A 108.7(7) . . ?
O1A P1A C11A 113.4(7) . . ?
C6A P1A C11A 111.1(7) . . ?
O1A P1A C1A 113.0(7) . . ?
C6A P1A C1A 108.8(6) . . ?
C11A P1A C1A 101.7(6) . . ?
C5A N1A C1A 117.1(11) . . ?
C5A N1A Cu1A 119.1(8) . . ?
C1A N1A Cu1A 123.0(10) . . ?
C10A N2A C6A 118.5(11) . . ?
C10A N2A Cu1A 119.3(9) . . ?
C6A N2A Cu1A 120.6(9) . . ?
N1A C1A C2A 120.7(14) . . ?
N1A C1A P1A 119.7(10) . . ?
C2A C1A P1A 119.5(10) . . ?
C3A C2A C1A 119.9(13) . . ?
C3A C2A H2A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C2A C3A C4A 119.6(15) . . ?
C2A C3A H3A 120.2 . . ?
C4A C3A H3A 120.2 . . ?
C3A C4A C5A 117.6(16) . . ?
C3A C4A H4A 121.2 . . ?
C5A C4A H4A 121.2 . . ?
N1A C5A C4A 125.1(13) . . ?
N1A C5A H5A 117.5 . . ?
C4A C5A H5A 117.5 . . ?
C7A C6A N2A 117.5(14) . . ?
C7A C6A P1A 121.8(11) . . ?
N2A C6A P1A 120.7(9) . . ?
C8A C7A C6A 121.8(14) . . ?
C8A C7A H7A 119.1 . . ?
C6A C7A H7A 119.1 . . ?
C7A C8A C9A 121.4(14) . . ?
C7A C8A H8A 119.3 . . ?
C9A C8A H8A 119.3 . . ?
C10A C9A C8A 115.2(16) . . ?
C10A C9A H9A 122.4 . . ?
C8A C9A H9A 122.4 . . ?
N2A C10A C9A 125.6(14) . . ?
N2A C10A H10A 117.2 . . ?
C9A C10A H10A 117.2 . . ?
C12A C11A P1A 117.6(11) . . ?
C12A C11A H11C 107.9 . . ?
P1A C11A H11C 107.9 . . ?
C12A C11A H11D 107.9 . . ?
P1A C11A H11D 107.9 . . ?
H11C C11A H11D 107.2 . . ?
C11A C12A C13A 115.8(14) . . ?
C11A C12A H12C 108.3 . . ?
C13A C12A H12C 108.3 . . ?
C11A C12A H12D 108.3 . . ?
C13A C12A H12D 108.3 . . ?
H12C C12A H12D 107.4 . . ?
C14A C13A C12A 110.3(15) . . ?
C14A C13A H13C 109.6 . . ?
C12A C13A H13C 109.6 . . ?
C14A C13A H13D 109.6 . . ?
C12A C13A H13D 109.6 . . ?
H13C C13A H13D 108.1 . . ?
C13A C14A C15A 111.6(17) . . ?
C13A C14A H14C 109.3 . . ?
C15A C14A H14C 109.3 . . ?
C13A C14A H14D 109.3 . . ?
C15A C14A H14D 109.3 . . ?
H14C C14A H14D 108.0 . . ?
C14A C15A C16A 110(2) . . ?
C14A C15A H15C 109.6 . . ?
C16A C15A H15C 109.6 . . ?
C14A C15A H15D 109.6 . . ?
C16A C15A H15D 109.6 . . ?
H15C C15A H15D 108.1 . . ?
C17A C16A C15A 123(2) . . ?
C17A C16A H16C 106.6 . . ?
C15A C16A H16C 106.6 . . ?
C17A C16A H16D 106.7 . . ?
C15A C16A H16D 106.6 . . ?
H16C C16A H16D 106.6 . . ?
C16A C17A C18A 119(2) . . ?
C16A C17A H17C 107.6 . . ?
C18A C17A H17C 107.6 . . ?
C16A C17A H17D 107.5 . . ?
C18A C17A H17D 107.5 . . ?
H17C C17A H17D 107.0 . . ?
C17A C18A C19A 129.6(14) . . ?
C17A C18A H18C 104.9 . . ?
C19A C18A H18C 104.9 . . ?
C17A C18A H18D 104.8 . . ?
C19A C18A H18D 104.9 . . ?
H18C C18A H18D 105.8 . . ?
C18A C19A H19D 109.5 . . ?
C18A C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C18A C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
Cu1B I1B Cu1B 61.84(4) 2_558 . ?
N2B Cu1B N1B 101.7(3) . . ?
N2B Cu1B I1B 116.8(2) . 2_558 ?
N1B Cu1B I1B 112.9(2) . 2_558 ?
N2B Cu1B I1B 100.7(2) . . ?
N1B Cu1B I1B 104.5(2) . . ?
I1B Cu1B I1B 118.15(4) 2_558 . ?
N2B Cu1B Cu1B 127.8(2) . 2_558 ?
N1B Cu1B Cu1B 128.2(2) . 2_558 ?
I1B Cu1B Cu1B 60.98(4) 2_558 2_558 ?
I1B Cu1B Cu1B 57.17(5) . 2_558 ?
O1B P1B C11B 114.9(4) . . ?
O1B P1B C6B 110.7(4) . . ?
C11B P1B C6B 104.2(4) . . ?
O1B P1B C1B 111.1(4) . . ?
C11B P1B C1B 106.0(4) . . ?
C6B P1B C1B 109.5(4) . . ?
C5B N1B C1B 117.0(7) . . ?
C5B N1B Cu1B 118.8(6) . . ?
C1B N1B Cu1B 123.3(6) . . ?
C10B N2B C6B 116.4(8) . . ?
C10B N2B Cu1B 118.5(6) . . ?
C6B N2B Cu1B 123.7(6) . . ?
N1B C1B C2B 123.9(8) . . ?
N1B C1B P1B 118.8(6) . . ?
C2B C1B P1B 117.3(7) . . ?
C1B C2B C3B 117.6(8) . . ?
C1B C2B H2B 121.2 . . ?
C3B C2B H2B 121.2 . . ?
C4B C3B C2B 119.3(9) . . ?
C4B C3B H3B 120.3 . . ?
C2B C3B H3B 120.3 . . ?
C5B C4B C3B 118.4(9) . . ?
C5B C4B H4B 120.8 . . ?
C3B C4B H4B 120.8 . . ?
N1B C5B C4B 123.8(9) . . ?
N1B C5B H5B 118.1 . . ?
C4B C5B H5B 118.1 . . ?
N2B C6B C7B 123.4(9) . . ?
N2B C6B P1B 118.6(7) . . ?
C7B C6B P1B 117.9(7) . . ?
C8B C7B C6B 119.4(9) . . ?
C8B C7B H7B 120.3 . . ?
C6B C7B H7B 120.3 . . ?
C7B C8B C9B 118.2(10) . . ?
C7B C8B H8B 120.9 . . ?
C9B C8B H8B 120.9 . . ?
C8B C9B C10B 120.0(10) . . ?
C8B C9B H9B 120.0 . . ?
C10B C9B H9B 120.0 . . ?
N2B C10B C9B 122.4(9) . . ?
N2B C10B H10B 118.8 . . ?
C9B C10B H10B 118.8 . . ?
C12B C11B P1B 114.8(7) . . ?
C12B C11B H11E 108.6 . . ?
P1B C11B H11E 108.6 . . ?
C12B C11B H11F 108.6 . . ?
P1B C11B H11F 108.6 . . ?
H11E C11B H11F 107.5 . . ?
C11B C12B C13B 112.6(9) . . ?
C11B C12B H12E 109.1 . . ?
C13B C12B H12E 109.1 . . ?
C11B C12B H12F 109.1 . . ?
C13B C12B H12F 109.1 . . ?
H12E C12B H12F 107.8 . . ?
C14B C13B C12B 113.1(10) . . ?
C14B C13B H13E 109.0 . . ?
C12B C13B H13E 109.0 . . ?
C14B C13B H13F 109.0 . . ?
C12B C13B H13F 109.0 . . ?
H13E C13B H13F 107.8 . . ?
C15B C14B C13B 115.1(12) . . ?
C15B C14B H14E 108.5 . . ?
C13B C14B H14E 108.5 . . ?
C15B C14B H14F 108.5 . . ?
C13B C14B H14F 108.5 . . ?
H14E C14B H14F 107.5 . . ?
C14B C15B C16B 113.8(12) . . ?
C14B C15B H15E 108.8 . . ?
C16B C15B H15E 108.8 . . ?
C14B C15B H15F 108.8 . . ?
C16B C15B H15F 108.8 . . ?
H15E C15B H15F 107.7 . . ?
C17B C16B C15B 116.0(13) . . ?
C17B C16B H16E 108.3 . . ?
C15B C16B H16E 108.3 . . ?
C17B C16B H16F 108.3 . . ?
C15B C16B H16F 108.3 . . ?
H16E C16B H16F 107.4 . . ?
C16B C17B C18B 114.3(15) . . ?
C16B C17B H17E 108.7 . . ?
C18B C17B H17E 108.7 . . ?
C16B C17B H17F 108.7 . . ?
C18B C17B H17F 108.7 . . ?
H17E C17B H17F 107.6 . . ?
C19B C18B C17B 112.7(18) . . ?
C19B C18B H18E 109.0 . . ?
C17B C18B H18E 109.0 . . ?
C19B C18B H18F 109.0 . . ?
C17B C18B H18F 109.1 . . ?
H18E C18B H18F 107.8 . . ?
C18B C19B H19G 109.5 . . ?
C18B C19B H19H 109.5 . . ?
H19G C19B H19H 109.5 . . ?
C18B C19B H19I 109.5 . . ?
H19G C19B H19I 109.5 . . ?
H19H C19B H19I 109.5 . . ?
N1S C2S C1S 168(5) . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 -2.3(15) . . . . ?
Cu1 N1 C1 C2 163.2(9) . . . . ?
N1 C1 C2 C3 0.1(18) . . . . ?
C1 C2 C3 C4 1.5(18) . . . . ?
C2 C3 C4 C5 -0.8(16) . . . . ?
C1 N1 C5 C4 3.1(13) . . . . ?
Cu1 N1 C5 C4 -161.8(7) . . . . ?
C1 N1 C5 P1 -176.6(7) . . . . ?
Cu1 N1 C5 P1 18.5(10) . . . . ?
C3 C4 C5 N1 -1.6(15) . . . . ?
C3 C4 C5 P1 178.1(8) . . . . ?
O1 P1 C5 N1 -175.9(7) . . . . ?
C11 P1 C5 N1 58.5(8) . . . . ?
C10 P1 C5 N1 -53.3(8) . . . . ?
O1 P1 C5 C4 4.4(9) . . . . ?
C11 P1 C5 C4 -121.2(8) . . . . ?
C10 P1 C5 C4 127.0(7) . . . . ?
C10 N2 C6 C7 -0.3(15) . . . . ?
Cu1 N2 C6 C7 -173.8(8) . . . . ?
N2 C6 C7 C8 1.6(16) . . . . ?
C6 C7 C8 C9 -0.7(16) . . . . ?
C7 C8 C9 C10 -1.4(15) . . . . ?
C6 N2 C10 C9 -2.0(14) . . . . ?
Cu1 N2 C10 C9 171.1(7) . . . . ?
C6 N2 C10 P1 172.9(7) . . . . ?
Cu1 N2 C10 P1 -14.0(10) . . . . ?
C8 C9 C10 N2 2.8(15) . . . . ?
C8 C9 C10 P1 -172.1(8) . . . . ?
O1 P1 C10 N2 173.0(7) . . . . ?
C11 P1 C10 N2 -61.9(8) . . . . ?
C5 P1 C10 N2 50.3(8) . . . . ?
O1 P1 C10 C9 -11.8(9) . . . . ?
C11 P1 C10 C9 113.2(8) . . . . ?
C5 P1 C10 C9 -134.6(8) . . . . ?
O1 P1 C11 C12 66.9(9) . . . . ?
C5 P1 C11 C12 -170.2(7) . . . . ?
C10 P1 C11 C12 -55.3(8) . . . . ?
P1 C11 C12 C13 176.6(8) . . . . ?
C11 C12 C13 C14 -177.3(10) . . . . ?
C12 C13 C14 C15 176.3(12) . . . . ?
C13 C14 C15 C16 -177.4(14) . . . . ?
C14 C15 C16 C17 52(3) . . . . ?
C15 C16 C17 C18 81(3) . . . . ?
C16 C17 C18 C19 15(4) . . . . ?
C5A N1A C1A C2A -0.8(16) . . . . ?
Cu1A N1A C1A C2A 168.8(8) . . . . ?
C5A N1A C1A P1A 176.7(8) . . . . ?
Cu1A N1A C1A P1A -13.7(13) . . . . ?
O1A P1A C1A N1A 172.9(9) . . . . ?
C6A P1A C1A N1A 52.1(11) . . . . ?
C11A P1A C1A N1A -65.2(11) . . . . ?
O1A P1A C1A C2A -9.5(12) . . . . ?
C6A P1A C1A C2A -130.3(10) . . . . ?
C11A P1A C1A C2A 112.3(11) . . . . ?
N1A C1A C2A C3A 0.9(18) . . . . ?
P1A C1A C2A C3A -176.6(10) . . . . ?
C1A C2A C3A C4A 0.9(19) . . . . ?
C2A C3A C4A C5A -2.6(19) . . . . ?
C1A N1A C5A C4A -1.1(17) . . . . ?
Cu1A N1A C5A C4A -171.1(9) . . . . ?
C3A C4A C5A N1A 2.9(18) . . . . ?
C10A N2A C6A C7A 1.7(19) . . . . ?
Cu1A N2A C6A C7A -163.6(10) . . . . ?
C10A N2A C6A P1A -178.5(11) . . . . ?
Cu1A N2A C6A P1A 16.2(15) . . . . ?
O1A P1A C6A C7A 2.6(14) . . . . ?
C11A P1A C6A C7A -122.9(12) . . . . ?
C1A P1A C6A C7A 126.0(12) . . . . ?
O1A P1A C6A N2A -177.2(10) . . . . ?
C11A P1A C6A N2A 57.4(13) . . . . ?
C1A P1A C6A N2A -53.8(12) . . . . ?
N2A C6A C7A C8A 1(2) . . . . ?
P1A C6A C7A C8A -179.0(12) . . . . ?
C6A C7A C8A C9A -3(3) . . . . ?
C7A C8A C9A C10A 2(2) . . . . ?
C6A N2A C10A C9A -2(2) . . . . ?
Cu1A N2A C10A C9A 163.3(14) . . . . ?
C8A C9A C10A N2A 0(3) . . . . ?
O1A P1A C11A C12A -68.8(17) . . . . ?
C6A P1A C11A C12A 54.0(16) . . . . ?
C1A P1A C11A C12A 169.6(14) . . . . ?
P1A C11A C12A C13A 172.3(13) . . . . ?
C11A C12A C13A C14A -73(2) . . . . ?
C12A C13A C14A C15A -175.2(18) . . . . ?
C13A C14A C15A C16A 164(2) . . . . ?
C14A C15A C16A C17A 48(4) . . . . ?
C15A C16A C17A C18A -173(2) . . . . ?
C16A C17A C18A C19A 125(3) . . . . ?
C5B N1B C1B C2B -1.9(14) . . . . ?
Cu1B N1B C1B C2B 167.1(7) . . . . ?
C5B N1B C1B P1B 174.1(7) . . . . ?
Cu1B N1B C1B P1B -16.9(11) . . . . ?
O1B P1B C1B N1B 174.3(7) . . . . ?
C11B P1B C1B N1B -60.2(8) . . . . ?
C6B P1B C1B N1B 51.6(8) . . . . ?
O1B P1B C1B C2B -9.5(9) . . . . ?
C11B P1B C1B C2B 116.0(8) . . . . ?
C6B P1B C1B C2B -132.1(8) . . . . ?
N1B C1B C2B C3B 1.8(15) . . . . ?
P1B C1B C2B C3B -174.2(8) . . . . ?
C1B C2B C3B C4B 0.5(15) . . . . ?
C2B C3B C4B C5B -2.4(16) . . . . ?
C1B N1B C5B C4B -0.3(15) . . . . ?
Cu1B N1B C5B C4B -169.8(8) . . . . ?
C3B C4B C5B N1B 2.4(16) . . . . ?
C10B N2B C6B C7B 2.4(13) . . . . ?
Cu1B N2B C6B C7B -164.1(7) . . . . ?
C10B N2B C6B P1B -175.5(7) . . . . ?
Cu1B N2B C6B P1B 18.0(10) . . . . ?
O1B P1B C6B N2B -175.1(7) . . . . ?
C11B P1B C6B N2B 60.9(8) . . . . ?
C1B P1B C6B N2B -52.2(8) . . . . ?
O1B P1B C6B C7B 6.9(9) . . . . ?
C11B P1B C6B C7B -117.2(8) . . . . ?
C1B P1B C6B C7B 129.8(7) . . . . ?
N2B C6B C7B C8B -1.6(15) . . . . ?
P1B C6B C7B C8B 176.3(8) . . . . ?
C6B C7B C8B C9B -0.6(16) . . . . ?
C7B C8B C9B C10B 2.0(17) . . . . ?
C6B N2B C10B C9B -1.0(14) . . . . ?
Cu1B N2B C10B C9B 166.3(8) . . . . ?
C8B C9B C10B N2B -1.2(17) . . . . ?
O1B P1B C11B C12B 59.0(9) . . . . ?
C6B P1B C11B C12B -179.7(8) . . . . ?
C1B P1B C11B C12B -64.2(8) . . . . ?
P1B C11B C12B C13B -174.2(8) . . . . ?
C11B C12B C13B C14B 173.1(11) . . . . ?
C12B C13B C14B C15B 178.5(12) . . . . ?
C13B C14B C15B C16B 175.7(12) . . . . ?
C14B C15B C16B C17B -179.1(13) . . . . ?
C15B C16B C17B C18B -178.7(15) . . . . ?
C16B C17B C18B C19B -178.4(17) . . . . ?

_refine_diff_density_max         2.559
_refine_diff_density_min         -2.134
_refine_diff_density_rms         0.170

####################################################################### 
# 
# 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_5_b12_sq
_database_code_depnum_ccdc_archive 'CCDC 1577810'
_audit_update_record             
;
2018-01-15 deposited with the CCDC.
2018-01-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'bis[(Naphthalen-1-ylmethyl)di(pyridin-2-yl)phosphine  oxide]-bis(m2-iodo)-di-copper'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H34 Cu2 I2 N4 O2 P2'
_chemical_formula_sum            'C42 H34 Cu2 I2 N4 O2 P2'
_chemical_formula_weight         1069.55

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'

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

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

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

_cell_length_a                   12.8420(9)
_cell_length_b                   19.1700(12)
_cell_length_c                   20.1670(13)
_cell_angle_alpha                111.493(3)
_cell_angle_beta                 94.250(3)
_cell_angle_gamma                108.188(3)
_cell_volume                     4287.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9118
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      26.56

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_F_000             2096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    2.546
_shelx_estimated_absorpt_T_min   0.235
_shelx_estimated_absorpt_T_max   0.883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6125
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            62633
_diffrn_reflns_av_unetI/netI     0.0643
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_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         3.021
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.964
_reflns_number_total             14604
_reflns_number_gt                7644
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0520P)²+90.4130P] 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         14604
_refine_ls_number_parameters     911
_refine_ls_number_restraints     874
_refine_ls_R_factor_all          0.1673
_refine_ls_R_factor_gt           0.0873
_refine_ls_wR_factor_ref         0.2381
_refine_ls_wR_factor_gt          0.1821
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.041
_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
I1B I 0.11091(9) -0.59086(6) 0.26923(5) 0.0611(3) Uani 1 1 d . U . . .
I1A I -0.03432(10) -0.42029(6) 0.23442(5) 0.0660(3) Uani 1 1 d . U . . .
Cu1A Cu 0.06629(15) -0.45717(10) 0.32498(8) 0.0502(4) Uani 1 1 d . U . . .
Cu1B Cu 0.01397(15) -0.55362(10) 0.17844(8) 0.0497(4) Uani 1 1 d . U . . .
P1A P 0.1086(3) -0.3143(2) 0.49847(18) 0.0498(8) Uani 1 1 d . U . . .
P1B P -0.0339(3) -0.6890(2) 0.00172(18) 0.0517(8) Uani 1 1 d . U . . .
O1B O -0.0691(8) -0.7342(6) -0.0784(5) 0.0603(19) Uani 1 1 d . U . . .
O1A O 0.1347(8) -0.2663(6) 0.5789(5) 0.0596(19) Uani 1 1 d . U . . .
N1A N -0.0324(9) -0.4655(6) 0.4016(5) 0.0482(17) Uani 1 1 d . U . . .
N1B N -0.1410(10) -0.6383(7) 0.1131(6) 0.0542(17) Uani 1 1 d . U . . .
N2A N 0.2207(10) -0.3761(6) 0.3946(6) 0.0532(17) Uani 1 1 d . U . . .
N2B N 0.0943(10) -0.5333(6) 0.0977(5) 0.0507(17) Uani 1 1 d . U . . .
C1A C -0.1258(13) -0.5311(9) 0.3826(7) 0.062(3) Uani 1 1 d . U . . .
H1A H -0.1450 -0.5711 0.3355 0.074 Uiso 1 1 calc R U . . .
C1B C -0.2339(13) -0.6369(10) 0.1397(8) 0.069(4) Uani 1 1 d . U . . .
H1B H -0.2260 -0.6064 0.1891 0.083 Uiso 1 1 calc R U . . .
C2B C -0.3405(15) -0.6793(11) 0.0961(9) 0.084(5) Uani 1 1 d . U . . .
H2B H -0.4029 -0.6770 0.1162 0.101 Uiso 1 1 calc R U . . .
C2A C -0.1938(13) -0.5410(9) 0.4306(7) 0.061(3) Uani 1 1 d . U . . .
H2A H -0.2605 -0.5854 0.4145 0.073 Uiso 1 1 calc R U . . .
C3A C -0.1647(13) -0.4873(9) 0.5005(8) 0.064(3) Uani 1 1 d . U . . .
H3A H -0.2082 -0.4961 0.5336 0.076 Uiso 1 1 calc R U . . .
C3B C -0.3540(15) -0.7245(10) 0.0232(8) 0.078(4) Uani 1 1 d . U . . .
H3B H -0.4252 -0.7522 -0.0069 0.094 Uiso 1 1 calc R U . . .
C4B C -0.2613(13) -0.7282(9) -0.0042(8) 0.063(3) Uani 1 1 d . U . . .
H4B H -0.2689 -0.7603 -0.0531 0.075 Uiso 1 1 calc R U . . .
C4A C -0.0699(13) -0.4189(9) 0.5225(7) 0.060(3) Uani 1 1 d . U . . .
H4A H -0.0488 -0.3799 0.5702 0.072 Uiso 1 1 calc R U . . .
C5B C -0.1558(12) -0.6840(8) 0.0407(7) 0.0521(19) Uani 1 1 d . U . . .
C5A C -0.0076(12) -0.4102(8) 0.4718(6) 0.0500(19) Uani 1 1 d . U . . .
C6A C 0.3157(13) -0.3835(9) 0.3740(8) 0.068(3) Uani 1 1 d . U . . .
H6A H 0.3115 -0.4130 0.3249 0.082 Uiso 1 1 calc R U . . .
C6B C 0.1645(12) -0.4608(8) 0.1118(7) 0.055(3) Uani 1 1 d . U . . .
H6B H 0.1877 -0.4240 0.1604 0.066 Uiso 1 1 calc R U . . .
C7A C 0.4194(14) -0.3497(10) 0.4215(8) 0.075(4) Uani 1 1 d . U . . .
H7A H 0.4829 -0.3566 0.4052 0.090 Uiso 1 1 calc R U . . .
C7B C 0.2073(12) -0.4341(9) 0.0606(7) 0.055(3) Uani 1 1 d . U . . .
H7B H 0.2586 -0.3821 0.0746 0.066 Uiso 1 1 calc R U . . .
C8B C 0.1714(13) -0.4872(9) -0.0115(7) 0.063(4) Uani 1 1 d . U . . .
H8B H 0.1973 -0.4717 -0.0477 0.076 Uiso 1 1 calc R U . . .
C8A C 0.4242(14) -0.3064(9) 0.4925(8) 0.066(3) Uani 1 1 d . U . . .
H8A H 0.4919 -0.2837 0.5261 0.079 Uiso 1 1 calc R U . . .
C9A C 0.3306(12) -0.2955(8) 0.5155(7) 0.054(3) Uani 1 1 d . U . . .
H9A H 0.3350 -0.2641 0.5641 0.065 Uiso 1 1 calc R U . . .
C9B C 0.0952(12) -0.5647(8) -0.0292(7) 0.052(3) Uani 1 1 d . U . . .
H9B H 0.0678 -0.6015 -0.0776 0.062 Uiso 1 1 calc R U . . .
C10B C 0.0612(11) -0.5859(8) 0.0263(6) 0.0481(19) Uani 1 1 d . U . . .
C10A C 0.2309(12) -0.3312(8) 0.4663(7) 0.0487(18) Uani 1 1 d . U . . .
C11B C 0.0390(14) -0.7303(10) 0.0479(8) 0.071(2) Uani 1 1 d . U . . .
H11A H 0.0517 -0.7002 0.1002 0.085 Uiso 1 1 calc R U . . .
H11B H -0.0077 -0.7858 0.0362 0.085 Uiso 1 1 calc R U . . .
C11A C 0.0623(12) -0.2668(8) 0.4446(7) 0.0560(18) Uani 1 1 d . U . . .
H11C H 0.1224 -0.2166 0.4536 0.067 Uiso 1 1 calc R U . . .
H11D H 0.0481 -0.3017 0.3933 0.067 Uiso 1 1 calc R U . . .
C12B C 0.1482(17) -0.7278(12) 0.0273(11) 0.089(3) Uani 1 1 d . U . . .
C12A C -0.0402(13) -0.2497(9) 0.4607(8) 0.062(2) Uani 1 1 d . U . . .
C13A C -0.1419(13) -0.3072(10) 0.4200(8) 0.068(3) Uani 1 1 d . U . . .
H13A H -0.1440 -0.3548 0.3836 0.081 Uiso 1 1 calc R U . . .
C13B C 0.244(2) -0.6668(15) 0.0771(13) 0.125(7) Uani 1 1 d . U . . .
H13B H 0.2347 -0.6336 0.1215 0.150 Uiso 1 1 calc R U . . .
C14A C -0.2434(16) -0.2964(12) 0.4318(10) 0.093(5) Uani 1 1 d . U . . .
H14A H -0.3114 -0.3363 0.4033 0.112 Uiso 1 1 calc R U . . .
C14B C 0.351(2) -0.653(2) 0.0643(16) 0.173(12) Uani 1 1 d . U . . .
H14B H 0.4137 -0.6143 0.1000 0.208 Uiso 1 1 calc R U . . .
C15B C 0.361(2) -0.6988(18) -0.0041(15) 0.150(9) Uani 1 1 d . U . . .
H15B H 0.4312 -0.6866 -0.0157 0.181 Uiso 1 1 calc R U . . .
C15A C -0.2416(17) -0.2272(12) 0.4853(11) 0.104(6) Uani 1 1 d . U . . .
H15A H -0.3088 -0.2211 0.4946 0.125 Uiso 1 1 calc R U . . .
C16B C 0.268(2) -0.7649(14) -0.0584(12) 0.104(4) Uani 1 1 d . U . . .
C16A C -0.1390(16) -0.1645(12) 0.5268(10) 0.091(5) Uani 1 1 d . U . . .
C17A C -0.1317(18) -0.0890(13) 0.5854(11) 0.114(7) Uani 1 1 d . U . . .
H17A H -0.1970 -0.0803 0.5959 0.136 Uiso 1 1 calc R U . . .
C17B C 0.274(2) -0.8179(18) -0.1262(15) 0.147(9) Uani 1 1 d . U . . .
H17B H 0.3412 -0.8100 -0.1418 0.176 Uiso 1 1 calc R U . . .
C18B C 0.182(3) -0.8795(19) -0.1679(15) 0.156(10) Uani 1 1 d . U . . .
H18B H 0.1924 -0.9125 -0.2119 0.187 Uiso 1 1 calc R U . . .
C18A C -0.0328(18) -0.0331(14) 0.6237(13) 0.137(10) Uani 1 1 d . U . . .
H18A H -0.0307 0.0144 0.6602 0.165 Uiso 1 1 calc R U . . .
C19A C 0.0693(18) -0.0430(13) 0.6111(13) 0.139(10) Uani 1 1 d . U . . .
H19A H 0.1371 -0.0021 0.6389 0.167 Uiso 1 1 calc R U . . .
C19B C 0.071(2) -0.9039(18) -0.1572(15) 0.159(10) Uani 1 1 d . U . . .
H19B H 0.0123 -0.9500 -0.1893 0.191 Uiso 1 1 calc R U . . .
C20B C 0.063(2) -0.8468(14) -0.0892(12) 0.115(6) Uani 1 1 d . U . . .
H20B H -0.0073 -0.8542 -0.0770 0.138 Uiso 1 1 calc R U . . .
C20A C 0.0688(16) -0.1119(11) 0.5585(10) 0.095(6) Uani 1 1 d . U . . .
H20A H 0.1363 -0.1179 0.5498 0.115 Uiso 1 1 calc R U . . .
C21A C -0.0366(14) -0.1765(10) 0.5158(9) 0.073(4) Uani 1 1 d . U . . .
C21B C 0.1562(19) -0.7804(13) -0.0407(11) 0.095(4) Uani 1 1 d . U . . .
I1D I 0.40761(13) -0.93393(8) -0.03246(6) 0.0978(5) Uani 1 1 d . U . . .
Cu1D Cu 0.5022(2) -0.94879(14) 0.07278(10) 0.0880(7) Uani 1 1 d . U . . .
P1D P 0.5075(5) -0.8126(3) 0.2452(2) 0.0788(11) Uani 1 1 d . U . . .
O1D O 0.5327(11) -0.7690(7) 0.3263(5) 0.088(2) Uani 1 1 d . U . . .
N1D N 0.4041(12) -0.9691(8) 0.1460(6) 0.075(3) Uani 1 1 d . U . . .
N2D N 0.6351(13) -0.8493(8) 0.1437(7) 0.081(2) Uani 1 1 d . U . . .
C1D C 0.3266(15) -1.0442(10) 0.1251(8) 0.074(4) Uani 1 1 d . U . . .
H1D H 0.3167 -1.0819 0.0779 0.089 Uiso 1 1 calc R U . . .
C2D C 0.2624(15) -1.0671(10) 0.1697(8) 0.076(4) Uani 1 1 d . U . . .
H2D H 0.2067 -1.1182 0.1516 0.092 Uiso 1 1 calc R U . . .
C3D C 0.2795(15) -1.0156(9) 0.2408(8) 0.073(4) Uani 1 1 d . U . . .
H3D H 0.2380 -1.0316 0.2721 0.088 Uiso 1 1 calc R U . . .
C4D C 0.3603(15) -0.9383(10) 0.2656(8) 0.077(4) Uani 1 1 d . U . . .
H4D H 0.3750 -0.9020 0.3140 0.092 Uiso 1 1 calc R U . . .
C5D C 0.4179(15) -0.9171(9) 0.2167(8) 0.074(2) Uani 1 1 d . U . . .
C6D C 0.7359(17) -0.8420(11) 0.1260(9) 0.090(4) Uani 1 1 d . U . . .
H6D H 0.7371 -0.8697 0.0775 0.108 Uiso 1 1 calc R U . . .
C7D C 0.8378(17) -0.7961(11) 0.1747(9) 0.091(4) Uani 1 1 d . U . . .
H7D H 0.9054 -0.7916 0.1597 0.109 Uiso 1 1 calc R U . . .
C8D C 0.8345(18) -0.7580(11) 0.2456(9) 0.094(5) Uani 1 1 d . U . . .
H8D H 0.9012 -0.7287 0.2806 0.112 Uiso 1 1 calc R U . . .
C9D C 0.7354(16) -0.7621(10) 0.2661(9) 0.084(4) Uani 1 1 d . U . . .
H9D H 0.7346 -0.7339 0.3146 0.101 Uiso 1 1 calc R U . . .
C10D C 0.6346(16) -0.8082(10) 0.2148(8) 0.079(2) Uani 1 1 d . U . . .
C11D C 0.4316(16) -0.7743(10) 0.1962(9) 0.087(3) Uani 1 1 d D U . . .
H11E H 0.4603 -0.7160 0.2218 0.104 Uiso 0.56(2) 1 calc R U P A 1
H11F H 0.4500 -0.7869 0.1484 0.104 Uiso 0.56(2) 1 calc R U P A 1
H11G H 0.4777 -0.7205 0.2024 0.104 Uiso 0.44(2) 1 calc R U P A 2
H11H H 0.4087 -0.8092 0.1445 0.104 Uiso 0.44(2) 1 calc R U P A 2
C12D C 0.297(2) -0.806(2) 0.1847(17) 0.115(11) Uiso 0.56(2) 1 d DG . P A 1
C13D C 0.221(3) -0.870(2) 0.1237(15) 0.222(17) Uiso 0.56(2) 1 d G . P A 1
H13D H 0.2444 -0.8893 0.0804 0.266 Uiso 0.56(2) 1 calc R U P A 1
C14D C 0.110(3) -0.904(2) 0.1275(18) 0.34(5) Uiso 0.56(2) 1 d G . P A 1
H14D H 0.0595 -0.9466 0.0867 0.406 Uiso 0.56(2) 1 calc R U P A 1
C15D C 0.075(2) -0.874(2) 0.192(2) 0.21(3) Uiso 0.56(2) 1 d G . P A 1
H15D H 0.0011 -0.8974 0.1948 0.255 Uiso 0.56(2) 1 calc R U P A 1
C16D C 0.1510(19) -0.8107(17) 0.2533(16) 0.177(16) Uiso 0.56(2) 1 d G . P A 1
C21D C 0.2618(17) -0.7764(16) 0.2494(15) 0.137(13) Uiso 0.56(2) 1 d G . P A 1
C20D C 0.338(2) -0.713(2) 0.3104(17) 0.169(12) Uiso 0.56(2) 1 d G . P A 1
H20D H 0.4118 -0.6896 0.3079 0.202 Uiso 0.56(2) 1 calc R U P A 1
C19D C 0.303(3) -0.683(2) 0.3752(16) 0.24(3) Uiso 0.56(2) 1 d G . P A 1
H19D H 0.3534 -0.6405 0.4160 0.283 Uiso 0.56(2) 1 calc R U P A 1
C18D C 0.192(4) -0.717(2) 0.3790(17) 0.27(4) Uiso 0.56(2) 1 d G . P A 1
H18D H 0.1684 -0.6977 0.4223 0.321 Uiso 0.56(2) 1 calc R U P A 1
C17D C 0.116(3) -0.781(2) 0.3180(19) 0.16(2) Uiso 0.56(2) 1 d G . P A 1
H17D H 0.0419 -0.8042 0.3206 0.195 Uiso 0.56(2) 1 calc R U P A 1
C19 C 0.323(2) -0.773(2) 0.233(2) 0.115(11) Uiso 0.44(2) 1 d DG . P A 2
C20 C 0.329(3) -0.727(2) 0.306(2) 0.169(12) Uiso 0.44(2) 1 d G . P A 2
H20 H 0.3973 -0.6896 0.3354 0.202 Uiso 0.44(2) 1 calc R U P A 2
C17 C 0.232(4) -0.738(3) 0.3339(17) 0.125(19) Uiso 0.44(2) 1 d G . P A 2
H17 H 0.2365 -0.7073 0.3827 0.150 Uiso 0.44(2) 1 calc R U P A 2
C24 C 0.130(3) -0.794(3) 0.289(2) 0.30(6) Uiso 0.44(2) 1 d G . P A 2
H24 H 0.0655 -0.8013 0.3083 0.363 Uiso 0.44(2) 1 calc R U P A 2
C15 C 0.124(2) -0.840(2) 0.216(2) 0.177(16) Uiso 0.44(2) 1 d G . P A 2
C13 C 0.220(3) -0.8293(19) 0.1881(17) 0.137(13) Uiso 0.44(2) 1 d G . P A 2
C1 C 0.214(4) -0.875(3) 0.1152(17) 0.222(17) Uiso 0.44(2) 1 d G . P A 2
H1 H 0.2785 -0.8679 0.0962 0.266 Uiso 0.44(2) 1 calc R U P A 2
C2S C 0.112(5) -0.931(3) 0.0706(19) 0.17(3) Uiso 0.44(2) 1 d G . P A 2
H2S H 0.1075 -0.9619 0.0218 0.205 Uiso 0.44(2) 1 calc R U P A 2
C21 C 0.015(4) -0.942(3) 0.099(3) 0.26(5) Uiso 0.44(2) 1 d G . P A 2
H21 H -0.0533 -0.9797 0.0691 0.315 Uiso 0.44(2) 1 calc R U P A 2
C33 C 0.021(3) -0.896(3) 0.172(3) 0.31(7) Uiso 0.44(2) 1 d G . P A 2
H33 H -0.0431 -0.9034 0.1908 0.376 Uiso 0.44(2) 1 calc R U P A 2
I1C I -0.55855(10) 0.09257(6) 0.48808(5) 0.0620(3) Uani 1 1 d . U . . .
Cu1C Cu -0.53260(14) -0.04727(10) 0.42534(8) 0.0462(4) Uani 1 1 d . U . . .
P1C P -0.5804(3) -0.1834(2) 0.24897(16) 0.0429(7) Uani 1 1 d . U . . .
O1C O -0.6102(8) -0.2290(5) 0.1682(4) 0.0521(18) Uani 1 1 d . U . . .
N1C N -0.6875(9) -0.1232(6) 0.3572(5) 0.0470(18) Uani 1 1 d . U . . .
N2C N -0.4458(9) -0.0312(6) 0.3460(5) 0.0418(17) Uani 1 1 d . U . . .
C1C C -0.7811(12) -0.1162(8) 0.3801(7) 0.056(3) Uani 1 1 d . U . . .
H1C H -0.7743 -0.0840 0.4288 0.067 Uiso 1 1 calc R U . . .
C2C C -0.8865(13) -0.1544(9) 0.3351(8) 0.061(3) Uani 1 1 d . U . . .
H2C H -0.9484 -0.1474 0.3537 0.073 Uiso 1 1 calc R U . . .
C3C C -0.8999(13) -0.2028(9) 0.2628(8) 0.062(3) Uani 1 1 d . U . . .
H3C H -0.9704 -0.2290 0.2318 0.074 Uiso 1 1 calc R U . . .
C4C C -0.8045(11) -0.2114(8) 0.2374(7) 0.052(3) Uani 1 1 d . U . . .
H4C H -0.8103 -0.2437 0.1888 0.063 Uiso 1 1 calc R U . . .
C5C C -0.7015(11) -0.1715(7) 0.2853(6) 0.0446(17) Uani 1 1 d . U . . .
C6C C -0.3682(12) 0.0419(8) 0.3624(7) 0.055(3) Uani 1 1 d . U . . .
H6C H -0.3473 0.0787 0.4109 0.066 Uiso 1 1 calc R U . . .
C7C C -0.3178(13) 0.0660(9) 0.3134(7) 0.060(4) Uani 1 1 d . U . . .
H7C H -0.2618 0.1165 0.3288 0.072 Uiso 1 1 calc R U . . .
C8C C -0.3511(13) 0.0147(8) 0.2415(7) 0.062(4) Uani 1 1 d . U . . .
H8C H -0.3204 0.0302 0.2065 0.075 Uiso 1 1 calc R U . . .
C9C C -0.4326(12) -0.0620(8) 0.2216(7) 0.057(3) Uani 1 1 d . U . . .
H9C H -0.4568 -0.0984 0.1729 0.069 Uiso 1 1 calc R U . . .
C10C C -0.4768(11) -0.0830(7) 0.2751(6) 0.0414(18) Uani 1 1 d . U . . .
C11C C -0.5259(11) -0.2298(8) 0.2993(7) 0.0512(17) Uani 1 1 d . U . . .
H11I H -0.5133 -0.1969 0.3510 0.061 Uiso 1 1 calc R U . . .
H11J H -0.5825 -0.2819 0.2890 0.061 Uiso 1 1 calc R U . . .
C12C C -0.4206(13) -0.2416(9) 0.2835(8) 0.057(2) Uani 1 1 d . U . . .
C13C C -0.3205(13) -0.1849(10) 0.3291(9) 0.071(4) Uani 1 1 d . U . . .
H13C H -0.3200 -0.1385 0.3665 0.085 Uiso 1 1 calc R U . . .
C14C C -0.2193(16) -0.1970(12) 0.3194(11) 0.103(7) Uani 1 1 d . U . . .
H14C H -0.1528 -0.1598 0.3521 0.124 Uiso 1 1 calc R U . . .
C15C C -0.2170(16) -0.2613(12) 0.2638(10) 0.103(6) Uani 1 1 d . U . . .
H15C H -0.1484 -0.2664 0.2572 0.124 Uiso 1 1 calc R U . . .
C16C C -0.3154(16) -0.3210(12) 0.2155(10) 0.097(6) Uani 1 1 d . U . . .
C17C C -0.3141(19) -0.3880(15) 0.1547(13) 0.148(10) Uani 1 1 d . U . . .
H17C H -0.2462 -0.3928 0.1454 0.177 Uiso 1 1 calc R U . . .
C18C C -0.4118(19) -0.4447(16) 0.1104(14) 0.172(13) Uani 1 1 d . U . . .
H18C H -0.4104 -0.4912 0.0740 0.206 Uiso 1 1 calc R U . . .
C19C C -0.5138(19) -0.4361(15) 0.1175(13) 0.154(12) Uani 1 1 d . U . . .
H19C H -0.5793 -0.4744 0.0842 0.184 Uiso 1 1 calc R U . . .
C20C C -0.5175(16) -0.3703(11) 0.1741(10) 0.101(6) Uani 1 1 d . U . . .
H20C H -0.5858 -0.3641 0.1792 0.121 Uiso 1 1 calc R U . . .
C21C C -0.4207(15) -0.3135(11) 0.2232(9) 0.081(5) Uani 1 1 d . 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
I1B Cu1B 2.5665(18) . ?
I1B Cu1A 2.6572(19) . ?
I1A Cu1A 2.5830(18) . ?
I1A Cu1B 2.6780(19) . ?
Cu1A N1A 2.089(11) . ?
Cu1A N2A 2.094(11) . ?
Cu1A Cu1B 2.744(2) . ?
Cu1B N2B 2.081(10) . ?
Cu1B N1B 2.088(12) . ?
P1A O1A 1.491(9) . ?
P1A C10A 1.819(14) . ?
P1A C11A 1.824(13) . ?
P1A C5A 1.828(14) . ?
P1B O1B 1.480(9) . ?
P1B C11B 1.802(15) . ?
P1B C5B 1.816(15) . ?
P1B C10B 1.825(14) . ?
N1A C1A 1.343(17) . ?
N1A C5A 1.361(15) . ?
N1B C1B 1.348(18) . ?
N1B C5B 1.361(16) . ?
N2A C6A 1.350(18) . ?
N2A C10A 1.354(15) . ?
N2B C6B 1.310(16) . ?
N2B C10B 1.360(15) . ?
C1A C2A 1.375(19) . ?
C1B C2B 1.38(2) . ?
C2B C3B 1.37(2) . ?
C2A C3A 1.344(19) . ?
C3A C4A 1.38(2) . ?
C3B C4B 1.36(2) . ?
C4B C5B 1.384(19) . ?
C4A C5A 1.370(18) . ?
C6A C7A 1.39(2) . ?
C6B C7B 1.388(18) . ?
C7A C8A 1.35(2) . ?
C7B C8B 1.373(18) . ?
C8B C9B 1.395(19) . ?
C8A C9A 1.368(19) . ?
C9A C10A 1.365(18) . ?
C9B C10B 1.379(17) . ?
C11B C12B 1.48(2) . ?
C11A C12A 1.48(2) . ?
C12B C21B 1.41(3) . ?
C12B C13B 1.39(3) . ?
C12A C13A 1.37(2) . ?
C12A C21A 1.42(2) . ?
C13A C14A 1.41(2) . ?
C13B C14B 1.38(3) . ?
C14A C15A 1.36(2) . ?
C14B C15B 1.38(3) . ?
C15B C16B 1.44(3) . ?
C15A C16A 1.41(2) . ?
C16B C17B 1.40(3) . ?
C16B C21B 1.47(3) . ?
C16A C21A 1.42(2) . ?
C16A C17A 1.47(2) . ?
C17A C18A 1.32(3) . ?
C17B C18B 1.32(3) . ?
C18B C19B 1.41(3) . ?
C18A C19A 1.41(3) . ?
C19A C20A 1.36(2) . ?
C19B C20B 1.45(3) . ?
C20B C21B 1.41(3) . ?
C20A C21A 1.45(2) . ?
I1D Cu1D 2.518(2) . ?
I1D Cu1D 2.736(3) 2_635 ?
Cu1D N2D 2.050(14) . ?
Cu1D N1D 2.075(13) . ?
Cu1D I1D 2.736(3) 2_635 ?
Cu1D Cu1D 2.856(4) 2_635 ?
P1D O1D 1.494(11) . ?
P1D C10D 1.77(2) . ?
P1D C5D 1.813(16) . ?
P1D C11D 1.817(17) . ?
N1D C1D 1.356(19) . ?
N1D C5D 1.368(18) . ?
N2D C6D 1.35(2) . ?
N2D C10D 1.363(19) . ?
C1D C2D 1.36(2) . ?
C2D C3D 1.36(2) . ?
C3D C4D 1.39(2) . ?
C4D C5D 1.38(2) . ?
C6D C7D 1.38(2) . ?
C7D C8D 1.36(2) . ?
C8D C9D 1.36(2) . ?
C9D C10D 1.39(2) . ?
C11D C12D 1.61(3) . ?
C11D C19 1.63(3) . ?
C12D C13D 1.3900 . ?
C12D C21D 1.3900 . ?
C13D C14D 1.3900 . ?
C14D C15D 1.3900 . ?
C15D C16D 1.3900 . ?
C16D C21D 1.3900 . ?
C16D C17D 1.3900 . ?
C21D C20D 1.3900 . ?
C20D C19D 1.3900 . ?
C19D C18D 1.3900 . ?
C18D C17D 1.3900 . ?
C19 C20 1.3900 . ?
C19 C13 1.3900 . ?
C20 C17 1.3900 . ?
C17 C24 1.3900 . ?
C24 C15 1.3900 . ?
C15 C13 1.3900 . ?
C15 C33 1.3900 . ?
C13 C1 1.3900 . ?
C1 C2S 1.3900 . ?
C2S C21 1.3900 . ?
C21 C33 1.3900 . ?
I1C Cu1C 2.5722(17) 2_456 ?
I1C Cu1C 2.6521(18) . ?
Cu1C N1C 2.070(11) . ?
Cu1C N2C 2.075(10) . ?
Cu1C I1C 2.5722(17) 2_456 ?
Cu1C Cu1C 2.781(3) 2_456 ?
P1C O1C 1.490(8) . ?
P1C C11C 1.804(13) . ?
P1C C5C 1.811(13) . ?
P1C C10C 1.818(13) . ?
N1C C1C 1.346(16) . ?
N1C C5C 1.366(15) . ?
N2C C6C 1.344(16) . ?
N2C C10C 1.349(14) . ?
C1C C2C 1.380(19) . ?
C2C C3C 1.374(19) . ?
C3C C4C 1.396(19) . ?
C4C C5C 1.381(17) . ?
C6C C7C 1.360(18) . ?
C7C C8C 1.362(18) . ?
C8C C9C 1.400(19) . ?
C9C C10C 1.384(17) . ?
C11C C12C 1.477(19) . ?
C12C C13C 1.38(2) . ?
C12C C21C 1.47(2) . ?
C13C C14C 1.41(2) . ?
C14C C15C 1.34(2) . ?
C15C C16C 1.40(2) . ?
C16C C21C 1.42(2) . ?
C16C C17C 1.42(2) . ?
C17C C18C 1.35(3) . ?
C18C C19C 1.38(3) . ?
C19C C20C 1.37(2) . ?
C20C C21C 1.38(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
Cu1B I1B Cu1A 63.35(5) . . ?
Cu1A I1A Cu1B 62.85(5) . . ?
N1A Cu1A N2A 100.1(4) . . ?
N1A Cu1A I1A 107.4(3) . . ?
N2A Cu1A I1A 120.7(3) . . ?
N1A Cu1A I1B 109.2(3) . . ?
N2A Cu1A I1B 100.9(3) . . ?
I1A Cu1A I1B 116.97(6) . . ?
N1A Cu1A Cu1B 127.8(3) . . ?
N2A Cu1A Cu1B 130.7(3) . . ?
I1A Cu1A Cu1B 60.27(5) . . ?
I1B Cu1A Cu1B 56.71(5) . . ?
N2B Cu1B N1B 99.2(4) . . ?
N2B Cu1B I1B 118.8(3) . . ?
N1B Cu1B I1B 116.7(3) . . ?
N2B Cu1B I1A 100.6(3) . . ?
N1B Cu1B I1A 101.5(3) . . ?
I1B Cu1B I1A 116.81(6) . . ?
N2B Cu1B Cu1A 128.3(3) . . ?
N1B Cu1B Cu1A 128.8(3) . . ?
I1B Cu1B Cu1A 59.94(5) . . ?
I1A Cu1B Cu1A 56.88(5) . . ?
O1A P1A C10A 111.7(6) . . ?
O1A P1A C11A 114.4(6) . . ?
C10A P1A C11A 104.8(6) . . ?
O1A P1A C5A 111.0(6) . . ?
C10A P1A C5A 110.4(6) . . ?
C11A P1A C5A 104.2(6) . . ?
O1B P1B C11B 115.1(6) . . ?
O1B P1B C5B 109.8(6) . . ?
C11B P1B C5B 107.3(7) . . ?
O1B P1B C10B 111.0(6) . . ?
C11B P1B C10B 105.7(7) . . ?
C5B P1B C10B 107.6(6) . . ?
C1A N1A C5A 115.9(12) . . ?
C1A N1A Cu1A 119.0(9) . . ?
C5A N1A Cu1A 125.0(9) . . ?
C1B N1B C5B 117.3(13) . . ?
C1B N1B Cu1B 118.2(9) . . ?
C5B N1B Cu1B 123.3(10) . . ?
C6A N2A C10A 116.1(12) . . ?
C6A N2A Cu1A 118.6(9) . . ?
C10A N2A Cu1A 122.9(10) . . ?
C6B N2B C10B 116.1(11) . . ?
C6B N2B Cu1B 119.1(9) . . ?
C10B N2B Cu1B 123.3(9) . . ?
N1A C1A C2A 122.1(13) . . ?
N1B C1B C2B 122.2(14) . . ?
C3B C2B C1B 119.8(17) . . ?
C3A C2A C1A 120.7(15) . . ?
C2A C3A C4A 119.2(14) . . ?
C4B C3B C2B 118.7(16) . . ?
C3B C4B C5B 119.9(14) . . ?
C5A C4A C3A 117.7(13) . . ?
N1B C5B C4B 122.0(14) . . ?
N1B C5B P1B 119.4(11) . . ?
C4B C5B P1B 118.7(10) . . ?
N1A C5A C4A 124.2(13) . . ?
N1A C5A P1A 118.2(10) . . ?
C4A C5A P1A 117.3(10) . . ?
N2A C6A C7A 124.0(14) . . ?
N2B C6B C7B 125.7(13) . . ?
C8A C7A C6A 117.1(16) . . ?
C8B C7B C6B 117.8(14) . . ?
C7B C8B C9B 118.6(13) . . ?
C7A C8A C9A 120.8(15) . . ?
C10A C9A C8A 119.2(13) . . ?
C10B C9B C8B 118.9(13) . . ?
N2B C10B C9B 123.0(13) . . ?
N2B C10B P1B 119.1(10) . . ?
C9B C10B P1B 117.9(10) . . ?
N2A C10A C9A 122.7(13) . . ?
N2A C10A P1A 119.3(10) . . ?
C9A C10A P1A 118.0(10) . . ?
C12B C11B P1B 112.2(12) . . ?
C12A C11A P1A 113.8(10) . . ?
C21B C12B C13B 121(2) . . ?
C21B C12B C11B 122.5(19) . . ?
C13B C12B C11B 116.5(18) . . ?
C13A C12A C21A 119.2(15) . . ?
C13A C12A C11A 118.0(14) . . ?
C21A C12A C11A 122.7(14) . . ?
C12A C13A C14A 121.9(16) . . ?
C14B C13B C12B 124(2) . . ?
C15A C14A C13A 119.6(18) . . ?
C13B C14B C15B 117(3) . . ?
C14B C15B C16B 123(3) . . ?
C14A C15A C16A 120.8(18) . . ?
C17B C16B C21B 116(2) . . ?
C17B C16B C15B 126(2) . . ?
C21B C16B C15B 118(2) . . ?
C21A C16A C15A 119.3(16) . . ?
C21A C16A C17A 117.2(17) . . ?
C15A C16A C17A 123.3(18) . . ?
C18A C17A C16A 120.6(19) . . ?
C16B C17B C18B 119(3) . . ?
C19B C18B C17B 131(3) . . ?
C17A C18A C19A 123(2) . . ?
C20A C19A C18A 120(2) . . ?
C20B C19B C18B 110(3) . . ?
C19B C20B C21B 122(2) . . ?
C19A C20A C21A 120.3(18) . . ?
C16A C21A C12A 119.0(16) . . ?
C16A C21A C20A 119.2(15) . . ?
C12A C21A C20A 121.7(16) . . ?
C12B C21B C20B 122(2) . . ?
C12B C21B C16B 117(2) . . ?
C20B C21B C16B 121(2) . . ?
Cu1D I1D Cu1D 65.72(8) . 2_635 ?
N2D Cu1D N1D 99.5(5) . . ?
N2D Cu1D I1D 116.0(4) . . ?
N1D Cu1D I1D 115.8(4) . . ?
N2D Cu1D I1D 102.8(5) . 2_635 ?
N1D Cu1D I1D 106.7(4) . 2_635 ?
I1D Cu1D I1D 114.28(8) . 2_635 ?
N2D Cu1D Cu1D 126.7(4) . 2_635 ?
N1D Cu1D Cu1D 131.2(4) . 2_635 ?
I1D Cu1D Cu1D 60.82(8) . 2_635 ?
I1D Cu1D Cu1D 53.46(9) 2_635 2_635 ?
O1D P1D C10D 109.5(8) . . ?
O1D P1D C5D 110.6(7) . . ?
C10D P1D C5D 109.2(8) . . ?
O1D P1D C11D 114.7(8) . . ?
C10D P1D C11D 108.1(8) . . ?
C5D P1D C11D 104.5(8) . . ?
C1D N1D C5D 115.7(13) . . ?
C1D N1D Cu1D 117.4(10) . . ?
C5D N1D Cu1D 126.5(11) . . ?
C6D N2D C10D 117.1(15) . . ?
C6D N2D Cu1D 115.9(11) . . ?
C10D N2D Cu1D 123.2(13) . . ?
N1D C1D C2D 123.3(15) . . ?
C1D C2D C3D 120.3(16) . . ?
C2D C3D C4D 118.6(16) . . ?
C5D C4D C3D 118.3(15) . . ?
N1D C5D C4D 123.5(15) . . ?
N1D C5D P1D 118.0(11) . . ?
C4D C5D P1D 118.2(12) . . ?
N2D C6D C7D 124.7(17) . . ?
C8D C7D C6D 117(2) . . ?
C9D C8D C7D 120.8(19) . . ?
C8D C9D C10D 120.3(17) . . ?
N2D C10D C9D 120.2(18) . . ?
N2D C10D P1D 121.6(14) . . ?
C9D C10D P1D 118.2(13) . . ?
C12D C11D P1D 118.2(16) . . ?
C19 C11D P1D 104.5(18) . . ?
C13D C12D C21D 120.0 . . ?
C13D C12D C11D 125.9(18) . . ?
C21D C12D C11D 112.3(17) . . ?
C14D C13D C12D 120.0 . . ?
C13D C14D C15D 120.0 . . ?
C14D C15D C16D 120.0 . . ?
C15D C16D C21D 120.0 . . ?
C15D C16D C17D 120.0 . . ?
C21D C16D C17D 120.0 . . ?
C20D C21D C16D 120.0 . . ?
C20D C21D C12D 120.0 . . ?
C16D C21D C12D 120.0 . . ?
C21D C20D C19D 120.0 . . ?
C18D C19D C20D 120.0 . . ?
C17D C18D C19D 120.0 . . ?
C18D C17D C16D 120.0 . . ?
C20 C19 C13 120.0 . . ?
C20 C19 C11D 124(2) . . ?
C13 C19 C11D 115(2) . . ?
C17 C20 C19 120.0 . . ?
C24 C17 C20 120.0 . . ?
C17 C24 C15 120.0 . . ?
C13 C15 C24 120.0 . . ?
C13 C15 C33 120.0 . . ?
C24 C15 C33 120.0 . . ?
C1 C13 C15 120.0 . . ?
C1 C13 C19 120.0 . . ?
C15 C13 C19 120.0 . . ?
C13 C1 C2S 120.0 . . ?
C21 C2S C1 120.0 . . ?
C2S C21 C33 120.0 . . ?
C21 C33 C15 120.0 . . ?
Cu1C I1C Cu1C 64.30(6) 2_456 . ?
N1C Cu1C N2C 97.9(4) . . ?
N1C Cu1C I1C 119.3(3) . 2_456 ?
N2C Cu1C I1C 115.3(3) . 2_456 ?
N1C Cu1C I1C 103.5(3) . . ?
N2C Cu1C I1C 102.4(3) . . ?
I1C Cu1C I1C 115.70(6) 2_456 . ?
N1C Cu1C Cu1C 132.5(3) . 2_456 ?
N2C Cu1C Cu1C 126.9(3) . 2_456 ?
I1C Cu1C Cu1C 59.24(6) 2_456 2_456 ?
I1C Cu1C Cu1C 56.46(6) . 2_456 ?
O1C P1C C11C 115.4(6) . . ?
O1C P1C C5C 111.5(6) . . ?
C11C P1C C5C 104.1(6) . . ?
O1C P1C C10C 110.8(5) . . ?
C11C P1C C10C 107.2(6) . . ?
C5C P1C C10C 107.2(6) . . ?
C1C N1C C5C 116.2(11) . . ?
C1C N1C Cu1C 119.2(9) . . ?
C5C N1C Cu1C 123.7(9) . . ?
C6C N2C C10C 116.5(11) . . ?
C6C N2C Cu1C 117.9(8) . . ?
C10C N2C Cu1C 124.2(9) . . ?
N1C C1C C2C 123.6(13) . . ?
C3C C2C C1C 119.9(14) . . ?
C2C C3C C4C 118.0(14) . . ?
C5C C4C C3C 119.1(13) . . ?
N1C C5C C4C 123.2(12) . . ?
N1C C5C P1C 119.5(10) . . ?
C4C C5C P1C 117.2(10) . . ?
N2C C6C C7C 125.0(12) . . ?
C6C C7C C8C 118.7(14) . . ?
C7C C8C C9C 118.4(13) . . ?
C10C C9C C8C 119.4(12) . . ?
N2C C10C C9C 122.0(12) . . ?
N2C C10C P1C 118.9(9) . . ?
C9C C10C P1C 119.1(9) . . ?
C12C C11C P1C 115.4(10) . . ?
C13C C12C C21C 119.7(14) . . ?
C13C C12C C11C 118.5(13) . . ?
C21C C12C C11C 121.7(14) . . ?
C12C C13C C14C 120.3(15) . . ?
C15C C14C C13C 121.1(18) . . ?
C14C C15C C16C 121.5(18) . . ?
C15C C16C C21C 120.3(16) . . ?
C15C C16C C17C 122.1(18) . . ?
C21C C16C C17C 117.4(17) . . ?
C18C C17C C16C 120(2) . . ?
C17C C18C C19C 122(2) . . ?
C20C C19C C18C 119(2) . . ?
C19C C20C C21C 120.4(18) . . ?
C20C C21C C16C 120.7(16) . . ?
C20C C21C C12C 122.2(15) . . ?
C16C C21C C12C 117.1(15) . . ?

_refine_diff_density_max         2.913
_refine_diff_density_min         -2.124
_refine_diff_density_rms         0.177



