# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_wl11_17d_2_a
_database_code_depnum_ccdc_archive 'CCDC 1510196'
_audit_update_record             
;
2016-10-16 deposited with the CCDC.
2017-05-15 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         ?
_chemical_formula_sum            'C45 H42 Cu2 I2 N4 P2'
_chemical_formula_weight         1081.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
H H 0.0000 0.0000
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
N N 0.0076 0.0040
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
P P 0.1183 0.1134
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
Cu Cu 0.2913 1.4803
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
I I -0.3071 2.1212
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'

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

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

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

_cell_length_a                   8.9262(4)
_cell_length_b                   18.4737(7)
_cell_length_c                   13.1212(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.020(2)
_cell_angle_gamma                90
_cell_volume                     2158.36(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9914
_cell_measurement_theta_min      2.768
_cell_measurement_theta_max      36.592

_exptl_crystal_description       'Cut from Block'
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_F_000             1068
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.005
_exptl_absorpt_coefficient_mu    3.167
_shelx_estimated_absorpt_T_min   0.648
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_process_details   'SADABS 2014/5 Bruker AXS Madison WI USA'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.7749
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Advanced Light Source station 11.3.1'
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'ω/θ shutterless scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            33296
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.404
_diffrn_reflns_theta_max         36.643
_diffrn_reflns_theta_full        27.706
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8232
_reflns_number_gt                6303
_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 APEX 2'
_computing_cell_refinement       'Bruker SAINT v8.34a'
_computing_data_reduction        'Bruker SAINT v8.34a'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_refine_special_details          
;
 All non-hydrogen atoms were refined anisotropically, except for
 the less low occupancy components of the disordered acetonitrile.
 Hydrogen atoms were placed geometrically except for those on the
 acetonitrile which were found in the difference map. The hydrogen
 atoms were then constrained and refined using a riding model.
 Geometrical restraints were used to model the low occupancy
 acetonitrile molecule (SHELX SAME instruction).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0217P)²+1.8786P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8232
_refine_ls_number_parameters     268
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_ref         0.0719
_refine_ls_wR_factor_gt          0.0649
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.48520(2) 0.38383(2) 0.50070(2) 0.02174(4) Uani 1 1 d . . . . .
Cu1 Cu 0.64302(3) 0.49538(2) 0.58596(2) 0.02167(6) Uani 1 1 d . . . . .
N1 N 0.8546(2) 0.49674(10) 0.53452(14) 0.0233(4) Uani 1 1 d . . . . .
C1 C 0.9460(3) 0.43878(13) 0.53715(19) 0.0267(5) Uani 1 1 d . . . . .
H1A H 0.9117 0.3943 0.5633 0.032 Uiso 0.5 1 calc R U P A 1
C2 C 1.0884(3) 0.44249(12) 0.50275(18) 0.0256(4) Uani 1 1 d . . . . .
H2 H 1.1486 0.4000 0.5056 0.031 Uiso 1 1 calc R U . . .
C3 C 0.9055(5) 0.3732(2) 0.5875(4) 0.0284(10) Uani 0.5 1 d . . P B 2
H3A H 0.9051 0.3818 0.6612 0.043 Uiso 0.5 1 calc R U P B 2
H3B H 0.9786 0.3352 0.5748 0.043 Uiso 0.5 1 calc R U P B 2
H3C H 0.8052 0.3577 0.5609 0.043 Uiso 0.5 1 calc R U P B 2
P1 P 0.59531(6) 0.49742(3) 0.75058(4) 0.01602(9) Uani 1 1 d . . . . .
C4 C 0.3975(2) 0.48572(11) 0.77232(16) 0.0185(4) Uani 1 1 d . . . . .
C5 C 0.3450(3) 0.43307(13) 0.83616(19) 0.0275(5) Uani 1 1 d . . . . .
H5A H 0.4134 0.4007 0.8711 0.033 Uiso 1 1 calc R U . . .
C6 C 0.1920(3) 0.42763(15) 0.8490(2) 0.0358(6) Uani 1 1 d . . . . .
H6A H 0.1567 0.3913 0.8926 0.043 Uiso 1 1 calc R U . . .
C7 C 0.0917(3) 0.47398(17) 0.7996(2) 0.0360(6) Uani 1 1 d . . . . .
H7A H -0.0124 0.4699 0.8091 0.043 Uiso 1 1 calc R U . . .
C8 C 0.1431(3) 0.52703(17) 0.7354(2) 0.0351(6) Uani 1 1 d . . . . .
H8A H 0.0738 0.5593 0.7008 0.042 Uiso 1 1 calc R U . . .
C9 C 0.2948(2) 0.53292(14) 0.72170(18) 0.0266(5) Uani 1 1 d . . . . .
H9A H 0.3294 0.5692 0.6777 0.032 Uiso 1 1 calc R U . . .
C10 C 0.6888(2) 0.42961(11) 0.83475(16) 0.0187(4) Uani 1 1 d . . . . .
C11 C 0.6983(3) 0.35898(13) 0.7992(2) 0.0343(6) Uani 1 1 d . . . . .
H11A H 0.6547 0.3469 0.7333 0.041 Uiso 1 1 calc R U . . .
C12 C 0.7707(4) 0.30602(14) 0.8592(2) 0.0436(7) Uani 1 1 d . . . . .
H12A H 0.7751 0.2577 0.8347 0.052 Uiso 1 1 calc R U . . .
C13 C 0.8365(3) 0.32325(14) 0.9544(2) 0.0331(5) Uani 1 1 d . . . . .
H13A H 0.8881 0.2872 0.9948 0.040 Uiso 1 1 calc R U . . .
C14 C 0.8270(3) 0.39285(13) 0.99068(18) 0.0274(5) Uani 1 1 d . . . . .
H14A H 0.8713 0.4047 1.0565 0.033 Uiso 1 1 calc R U . . .
C15 C 0.7530(2) 0.44579(12) 0.93165(17) 0.0234(4) Uani 1 1 d . . . . .
H15A H 0.7461 0.4936 0.9577 0.028 Uiso 1 1 calc R U . . .
C16 C 0.6433(2) 0.58223(11) 0.81636(16) 0.0185(4) Uani 1 1 d . . . . .
C17 C 0.7739(2) 0.61774(13) 0.79156(18) 0.0255(4) Uani 1 1 d . . . . .
H17A H 0.8301 0.5995 0.7383 0.031 Uiso 1 1 calc R U . . .
C18 C 0.8220(3) 0.67953(14) 0.8442(2) 0.0337(6) Uani 1 1 d . . . . .
H18A H 0.9125 0.7027 0.8282 0.040 Uiso 1 1 calc R U . . .
C19 C 0.7383(3) 0.70754(14) 0.9199(2) 0.0362(6) Uani 1 1 d . . . . .
H19A H 0.7714 0.7499 0.9559 0.043 Uiso 1 1 calc R U . . .
C20 C 0.6072(3) 0.67401(13) 0.94291(19) 0.0321(5) Uani 1 1 d . . . . .
H20A H 0.5488 0.6939 0.9938 0.039 Uiso 1 1 calc R U . . .
C21 C 0.5599(2) 0.61132(12) 0.89221(17) 0.0244(4) Uani 1 1 d . . . . .
H21A H 0.4701 0.5881 0.9094 0.029 Uiso 1 1 calc R U . . .
N1S N 0.9236(7) 0.2949(4) 0.3530(5) 0.0506(15) Uani 0.65 1 d D . P C 1
C1S C 0.8220(11) 0.2805(4) 0.3121(6) 0.063(2) Uani 0.65 1 d D . P C 1
C2S C 0.6770(9) 0.2585(4) 0.2510(6) 0.096(3) Uani 0.65 1 d D . P C 1
H2S1 H 0.6296 0.3015 0.2191 0.143 Uiso 0.65 1 calc R U P C 1
H2S2 H 0.6083 0.2362 0.2969 0.143 Uiso 0.65 1 calc R U P C 1
H2S3 H 0.7002 0.2238 0.1980 0.143 Uiso 0.65 1 calc R U P C 1
N1S' N 0.8775(13) 0.2959(7) 0.3498(10) 0.038(3) Uiso 0.35 1 d D . P D 2
C1S' C 0.8084(17) 0.2665(9) 0.2894(12) 0.046(4) Uiso 0.35 1 d D . P D 2
C2S' C 0.7271(16) 0.2296(9) 0.1935(11) 0.079(4) Uiso 0.35 1 d D . P D 2
H2S4 H 0.6952 0.2667 0.1432 0.119 Uiso 0.35 1 calc R U P D 2
H2S5 H 0.6390 0.2030 0.2139 0.119 Uiso 0.35 1 calc R U P D 2
H2S6 H 0.7963 0.1959 0.1632 0.119 Uiso 0.35 1 calc R U P D 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.6948(3) . ?
I1 Cu1 2.7204(3) 3_666 ?
Cu1 N1 2.0503(19) . ?
Cu1 P1 2.2311(6) . ?
Cu1 I1 2.7203(3) 3_666 ?
N1 C2 1.339(3) 3_766 ?
N1 C1 1.345(3) . ?
C1 C2 1.380(3) . ?
C1 C3 1.439(5) . ?
C1 H1A 0.9500 . ?
C2 N1 1.339(3) 3_766 ?
C2 H2 0.9500 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
P1 C4 1.821(2) . ?
P1 C16 1.825(2) . ?
P1 C10 1.832(2) . ?
C4 C5 1.387(3) . ?
C4 C9 1.399(3) . ?
C5 C6 1.391(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.369(4) . ?
C6 H6A 0.9500 . ?
C7 C8 1.391(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.383(3) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C10 C15 1.390(3) . ?
C10 C11 1.390(3) . ?
C11 C12 1.387(3) . ?
C11 H11A 0.9500 . ?
C12 C13 1.380(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.376(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.386(3) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C21 1.392(3) . ?
C16 C17 1.396(3) . ?
C17 C18 1.386(3) . ?
C17 H17A 0.9500 . ?
C18 C19 1.385(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.376(4) . ?
C19 H19A 0.9500 . ?
C20 C21 1.387(3) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
N1S C1S 1.055(9) . ?
C1S C2S 1.529(10) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
N1S' C1S' 1.112(13) . ?
C1S' C2S' 1.565(14) . ?
C2S' H2S4 0.9800 . ?
C2S' H2S5 0.9800 . ?
C2S' H2S6 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 74.845(11) . 3_666 ?
N1 Cu1 P1 124.15(6) . . ?
N1 Cu1 I1 109.85(6) . . ?
P1 Cu1 I1 106.571(17) . . ?
N1 Cu1 I1 102.87(5) . 3_666 ?
P1 Cu1 I1 106.707(17) . 3_666 ?
I1 Cu1 I1 105.155(10) . 3_666 ?
C2 N1 C1 115.58(19) 3_766 . ?
C2 N1 Cu1 120.85(15) 3_766 . ?
C1 N1 Cu1 123.56(15) . . ?
N1 C1 C2 121.5(2) . . ?
N1 C1 C3 120.7(3) . . ?
C2 C1 C3 117.3(3) . . ?
N1 C1 H1A 119.2 . . ?
C2 C1 H1A 119.2 . . ?
N1 C2 C1 122.9(2) 3_766 . ?
N1 C2 H2 118.6 3_766 . ?
C1 C2 H2 118.6 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 P1 C16 103.04(9) . . ?
C4 P1 C10 103.31(9) . . ?
C16 P1 C10 102.71(10) . . ?
C4 P1 Cu1 113.74(7) . . ?
C16 P1 Cu1 114.71(7) . . ?
C10 P1 Cu1 117.53(7) . . ?
C5 C4 C9 119.06(19) . . ?
C5 C4 P1 123.42(17) . . ?
C9 C4 P1 117.52(16) . . ?
C4 C5 C6 120.0(2) . . ?
C4 C5 H5A 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C7 C6 C5 120.8(2) . . ?
C7 C6 H6A 119.6 . . ?
C5 C6 H6A 119.6 . . ?
C6 C7 C8 119.7(2) . . ?
C6 C7 H7A 120.1 . . ?
C8 C7 H7A 120.1 . . ?
C9 C8 C7 120.1(2) . . ?
C9 C8 H8A 120.0 . . ?
C7 C8 H8A 120.0 . . ?
C8 C9 C4 120.3(2) . . ?
C8 C9 H9A 119.8 . . ?
C4 C9 H9A 119.8 . . ?
C15 C10 C11 118.5(2) . . ?
C15 C10 P1 123.05(17) . . ?
C11 C10 P1 118.39(16) . . ?
C12 C11 C10 120.6(2) . . ?
C12 C11 H11A 119.7 . . ?
C10 C11 H11A 119.7 . . ?
C13 C12 C11 120.2(2) . . ?
C13 C12 H12A 119.9 . . ?
C11 C12 H12A 119.9 . . ?
C14 C13 C12 119.7(2) . . ?
C14 C13 H13A 120.1 . . ?
C12 C13 H13A 120.1 . . ?
C13 C14 C15 120.3(2) . . ?
C13 C14 H14A 119.8 . . ?
C15 C14 H14A 119.8 . . ?
C14 C15 C10 120.6(2) . . ?
C14 C15 H15A 119.7 . . ?
C10 C15 H15A 119.7 . . ?
C21 C16 C17 118.8(2) . . ?
C21 C16 P1 123.39(16) . . ?
C17 C16 P1 117.73(17) . . ?
C18 C17 C16 120.4(2) . . ?
C18 C17 H17A 119.8 . . ?
C16 C17 H17A 119.8 . . ?
C19 C18 C17 120.1(2) . . ?
C19 C18 H18A 120.0 . . ?
C17 C18 H18A 120.0 . . ?
C20 C19 C18 119.9(2) . . ?
C20 C19 H19A 120.0 . . ?
C18 C19 H19A 120.0 . . ?
C19 C20 C21 120.4(2) . . ?
C19 C20 H20A 119.8 . . ?
C21 C20 H20A 119.8 . . ?
C20 C21 C16 120.4(2) . . ?
C20 C21 H21A 119.8 . . ?
C16 C21 H21A 119.8 . . ?
N1S C1S C2S 178.5(11) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
N1S' C1S' C2S' 172(2) . . ?
C1S' C2S' H2S4 109.5 . . ?
C1S' C2S' H2S5 109.5 . . ?
H2S4 C2S' H2S5 109.5 . . ?
C1S' C2S' H2S6 109.5 . . ?
H2S4 C2S' H2S6 109.5 . . ?
H2S5 C2S' H2S6 109.5 . . ?

_refine_diff_density_max         0.935
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.106

####################################################################### 
# 
# 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_wl11-17a_a
_database_code_depnum_ccdc_archive 'CCDC 1510192'
_audit_update_record             
;
2016-10-16 deposited with the CCDC.
2017-05-15 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         ?
_chemical_formula_sum            'C21 H19 Cu I N P'
_chemical_formula_weight         506.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
H H 0.0000 0.0000
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
N N 0.0076 0.0040
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
P P 0.1183 0.1134
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
Cu Cu 0.2913 1.4803
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
I I -0.3071 2.1212
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'

_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                   8.3000(3)
_cell_length_b                   9.2088(4)
_cell_length_c                   14.4351(6)
_cell_angle_alpha                79.195(2)
_cell_angle_beta                 76.687(2)
_cell_angle_gamma                63.524(2)
_cell_volume                     956.50(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9993
_cell_measurement_theta_min      2.707
_cell_measurement_theta_max      40.266

_exptl_crystal_description       Lath
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_F_000             498
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    3.564
_shelx_estimated_absorpt_T_min   0.674
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.831
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_process_details   'SADABS 2014/5 Bruker AXS Madison WI USA'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.7749
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Advanced Light Source station 11.3.1'
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'ω/θ shutterless scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            17458
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.707
_diffrn_reflns_theta_max         40.271
_diffrn_reflns_theta_full        27.706
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9055
_reflns_number_gt                7760
_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 APEX 2'
_computing_cell_refinement       'Bruker SAINT v8.34a'
_computing_data_reduction        'Bruker SAINT v8.34a'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_refine_special_details          
;
 All non-hydrogen atoms were refined anisotropically. Hydrogen atoms
 were placed geometrically on the aromatic ring and found in the
 difference map for the methyl group, constrained and refined using a
 riding model. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0211P)²+0.1080P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9055
_refine_ls_number_parameters     227
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0271
_refine_ls_wR_factor_ref         0.0643
_refine_ls_wR_factor_gt          0.0606
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.48676(3) 0.34081(2) 0.58226(2) 0.01441(4) Uani 1 1 d . . . . .
I1 I 0.21739(2) 0.62068(2) 0.52775(2) 0.01542(3) Uani 1 1 d . . . . .
N1 N 0.49037(17) 0.13867(15) 0.53266(9) 0.0136(2) Uani 1 1 d . . . . .
C1 C 0.3507(2) 0.09405(17) 0.55924(11) 0.0140(2) Uani 1 1 d . . . . .
C2 C 0.3636(2) -0.04456(18) 0.52549(11) 0.0148(2) Uani 1 1 d . . . . .
H2 H 0.2633 -0.0733 0.5449 0.018 Uiso 1 1 calc R U . . .
C3 C 0.1860(2) 0.1926(2) 0.62550(12) 0.0203(3) Uani 1 1 d . . . . .
H3A H 0.2193 0.1840 0.6878 0.030 Uiso 1 1 calc R U . . .
H3B H 0.0926 0.1516 0.6334 0.030 Uiso 1 1 calc R U . . .
H3C H 0.1378 0.3070 0.5989 0.030 Uiso 1 1 calc R U . . .
P1 P 0.51325(5) 0.33783(4) 0.73441(3) 0.01149(6) Uani 1 1 d . . . . .
C4 C 0.33162(19) 0.31668(17) 0.82724(10) 0.0134(2) Uani 1 1 d . . . . .
C5 C 0.3614(2) 0.20928(19) 0.91028(11) 0.0165(3) Uani 1 1 d . . . . .
H5A H 0.4825 0.1372 0.9196 0.020 Uiso 1 1 calc R U . . .
C6 C 0.2143(2) 0.2073(2) 0.97954(12) 0.0209(3) Uani 1 1 d . . . . .
H6A H 0.2354 0.1338 1.0358 0.025 Uiso 1 1 calc R U . . .
C7 C 0.0365(2) 0.3127(2) 0.96653(13) 0.0225(3) Uani 1 1 d . . . . .
H7A H -0.0635 0.3120 1.0141 0.027 Uiso 1 1 calc R U . . .
C8 C 0.0057(2) 0.4191(2) 0.88384(13) 0.0214(3) Uani 1 1 d . . . . .
H8A H -0.1156 0.4908 0.8748 0.026 Uiso 1 1 calc R U . . .
C9 C 0.1519(2) 0.42092(19) 0.81414(12) 0.0174(3) Uani 1 1 d . . . . .
H9A H 0.1300 0.4931 0.7574 0.021 Uiso 1 1 calc R U . . .
C10 C 0.5227(2) 0.51490(17) 0.76958(11) 0.0139(2) Uani 1 1 d . . . . .
C11 C 0.4659(2) 0.55771(18) 0.86337(11) 0.0161(3) Uani 1 1 d . . . . .
H11A H 0.4188 0.4946 0.9117 0.019 Uiso 1 1 calc R U . . .
C12 C 0.4781(2) 0.6925(2) 0.88635(13) 0.0207(3) Uani 1 1 d . . . . .
H12A H 0.4387 0.7211 0.9503 0.025 Uiso 1 1 calc R U . . .
C13 C 0.5470(3) 0.7849(2) 0.81667(14) 0.0240(3) Uani 1 1 d . . . . .
H13A H 0.5558 0.8763 0.8327 0.029 Uiso 1 1 calc R U . . .
C14 C 0.6034(3) 0.7436(2) 0.72329(14) 0.0301(4) Uani 1 1 d . . . . .
H14A H 0.6508 0.8069 0.6752 0.036 Uiso 1 1 calc R U . . .
C15 C 0.5907(3) 0.6097(2) 0.69994(13) 0.0250(3) Uani 1 1 d . . . . .
H15A H 0.6288 0.5826 0.6357 0.030 Uiso 1 1 calc R U . . .
C16 C 0.72278(19) 0.16815(17) 0.76526(10) 0.0126(2) Uani 1 1 d . . . . .
C17 C 0.8202(2) 0.16946(19) 0.83215(11) 0.0169(3) Uani 1 1 d . . . . .
H17A H 0.7754 0.2618 0.8667 0.020 Uiso 1 1 calc R U . . .
C18 C 0.9827(2) 0.0358(2) 0.84828(13) 0.0214(3) Uani 1 1 d . . . . .
H18A H 1.0490 0.0381 0.8932 0.026 Uiso 1 1 calc R U . . .
C19 C 1.0479(2) -0.1002(2) 0.79911(13) 0.0216(3) Uani 1 1 d . . . . .
H19A H 1.1582 -0.1913 0.8105 0.026 Uiso 1 1 calc R U . . .
C20 C 0.9516(2) -0.1032(2) 0.73305(13) 0.0226(3) Uani 1 1 d . . . . .
H20A H 0.9952 -0.1969 0.6998 0.027 Uiso 1 1 calc R U . . .
C21 C 0.7914(2) 0.03107(18) 0.71556(12) 0.0181(3) Uani 1 1 d . . . . .
H21A H 0.7278 0.0294 0.6691 0.022 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 N1 2.1021(12) . ?
Cu1 P1 2.2511(4) . ?
Cu1 I1 2.6781(2) . ?
Cu1 I1 2.7289(2) 2_666 ?
I1 Cu1 2.7289(2) 2_666 ?
N1 C2 1.3387(19) 2_656 ?
N1 C1 1.3490(19) . ?
C1 C2 1.4020(19) . ?
C1 C3 1.492(2) . ?
C2 N1 1.3387(19) 2_656 ?
C2 H2 0.9500 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
P1 C16 1.8267(15) . ?
P1 C4 1.8274(15) . ?
P1 C10 1.8345(14) . ?
C4 C5 1.396(2) . ?
C4 C9 1.402(2) . ?
C5 C6 1.393(2) . ?
C5 H5A 0.9500 . ?
C6 C7 1.392(2) . ?
C6 H6A 0.9500 . ?
C7 C8 1.388(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.391(2) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C10 C15 1.393(2) . ?
C10 C11 1.397(2) . ?
C11 C12 1.394(2) . ?
C11 H11A 0.9500 . ?
C12 C13 1.382(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.387(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.390(2) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C21 1.394(2) . ?
C16 C17 1.400(2) . ?
C17 C18 1.395(2) . ?
C17 H17A 0.9500 . ?
C18 C19 1.385(2) . ?
C18 H18A 0.9500 . ?
C19 C20 1.389(3) . ?
C19 H19A 0.9500 . ?
C20 C21 1.390(2) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 P1 121.63(4) . . ?
N1 Cu1 I1 112.12(4) . . ?
P1 Cu1 I1 110.547(12) . . ?
N1 Cu1 I1 104.04(4) . 2_666 ?
P1 Cu1 I1 105.456(12) . 2_666 ?
I1 Cu1 I1 100.293(7) . 2_666 ?
Cu1 I1 Cu1 79.708(7) . 2_666 ?
C2 N1 C1 116.69(12) 2_656 . ?
C2 N1 Cu1 120.71(10) 2_656 . ?
C1 N1 Cu1 122.57(10) . . ?
N1 C1 C2 119.76(13) . . ?
N1 C1 C3 119.02(13) . . ?
C2 C1 C3 121.21(13) . . ?
N1 C2 C1 123.54(13) 2_656 . ?
N1 C2 H2 118.2 2_656 . ?
C1 C2 H2 118.2 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C16 P1 C4 104.72(7) . . ?
C16 P1 C10 103.41(6) . . ?
C4 P1 C10 100.64(7) . . ?
C16 P1 Cu1 111.17(5) . . ?
C4 P1 Cu1 116.48(5) . . ?
C10 P1 Cu1 118.66(5) . . ?
C5 C4 C9 119.11(14) . . ?
C5 C4 P1 124.29(11) . . ?
C9 C4 P1 116.56(12) . . ?
C6 C5 C4 120.31(14) . . ?
C6 C5 H5A 119.8 . . ?
C4 C5 H5A 119.8 . . ?
C7 C6 C5 120.19(16) . . ?
C7 C6 H6A 119.9 . . ?
C5 C6 H6A 119.9 . . ?
C8 C7 C6 119.86(16) . . ?
C8 C7 H7A 120.1 . . ?
C6 C7 H7A 120.1 . . ?
C7 C8 C9 120.24(15) . . ?
C7 C8 H8A 119.9 . . ?
C9 C8 H8A 119.9 . . ?
C8 C9 C4 120.29(15) . . ?
C8 C9 H9A 119.9 . . ?
C4 C9 H9A 119.9 . . ?
C15 C10 C11 118.70(14) . . ?
C15 C10 P1 118.57(11) . . ?
C11 C10 P1 122.73(12) . . ?
C12 C11 C10 120.33(15) . . ?
C12 C11 H11A 119.8 . . ?
C10 C11 H11A 119.8 . . ?
C13 C12 C11 120.37(15) . . ?
C13 C12 H12A 119.8 . . ?
C11 C12 H12A 119.8 . . ?
C12 C13 C14 119.74(15) . . ?
C12 C13 H13A 120.1 . . ?
C14 C13 H13A 120.1 . . ?
C13 C14 C15 120.08(17) . . ?
C13 C14 H14A 120.0 . . ?
C15 C14 H14A 120.0 . . ?
C14 C15 C10 120.77(16) . . ?
C14 C15 H15A 119.6 . . ?
C10 C15 H15A 119.6 . . ?
C21 C16 C17 118.69(13) . . ?
C21 C16 P1 116.69(11) . . ?
C17 C16 P1 124.58(11) . . ?
C18 C17 C16 120.31(14) . . ?
C18 C17 H17A 119.8 . . ?
C16 C17 H17A 119.8 . . ?
C19 C18 C17 120.26(15) . . ?
C19 C18 H18A 119.9 . . ?
C17 C18 H18A 119.9 . . ?
C18 C19 C20 119.87(15) . . ?
C18 C19 H19A 120.1 . . ?
C20 C19 H19A 120.1 . . ?
C19 C20 C21 119.96(15) . . ?
C19 C20 H20A 120.0 . . ?
C21 C20 H20A 120.0 . . ?
C20 C21 C16 120.89(15) . . ?
C20 C21 H21A 119.6 . . ?
C16 C21 H21A 119.6 . . ?

_refine_diff_density_max         0.698
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.119

####################################################################### 
# 
# 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_wl11_29e_2_a
_database_code_depnum_ccdc_archive 'CCDC 1510191'
_audit_update_record             
;
2016-10-16 deposited with the CCDC.
2017-05-15 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         ?
_chemical_formula_sum            'C52 H46 Cu2 I2 N4 P2'
_chemical_formula_weight         1169.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
H H 0.0000 0.0000
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
N N 0.0076 0.0040
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
P P 0.1183 0.1134
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
Cu Cu 0.2913 1.4803
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
I I -0.3071 2.1212
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'

_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                   11.9531(4)
_cell_length_b                   14.6004(5)
_cell_length_c                   15.7384(6)
_cell_angle_alpha                113.6280(10)
_cell_angle_beta                 102.747(2)
_cell_angle_gamma                94.386(2)
_cell_volume                     2412.23(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9966
_cell_measurement_theta_min      2.520
_cell_measurement_theta_max      43.851

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_F_000             1160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    2.842
_shelx_estimated_absorpt_T_min   0.784
_shelx_estimated_absorpt_T_max   0.895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_process_details   'SADABS 2014/5 Bruker AXS Madison WI USA'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7749
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Advanced Light Source station 11.3.1'
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'ω/θ shutterless scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            52670
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.148
_diffrn_reflns_theta_max         44.030
_diffrn_reflns_theta_full        27.706
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             27803
_reflns_number_gt                22346
_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 APEX 2'
_computing_cell_refinement       'Bruker SAINT v8.34a'
_computing_data_reduction        'Bruker SAINT v8.34a'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_refine_special_details          
;
 All non-hydrogen atoms were refined anisotropically. Hydrogen atoms
 were placed geometrically on the aromatic ring and found in the
 difference map for the methyl groups, constrained and refined using a
 riding model. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0200P)²+0.6530P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         27803
_refine_ls_number_parameters     561
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0273
_refine_ls_wR_factor_ref         0.0657
_refine_ls_wR_factor_gt          0.0603
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.005
_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 0.62150(2) 0.43932(2) 0.21447(2) 0.01279(2) Uani 1 1 d . . . . .
Cu2 Cu 0.88236(2) 0.56426(2) 0.29971(2) 0.01254(2) Uani 1 1 d . . . . .
I1 I 0.76641(2) 0.48562(2) 0.39028(2) 0.01255(2) Uani 1 1 d . . . . .
I2 I 0.73730(2) 0.51588(2) 0.12255(2) 0.01369(2) Uani 1 1 d . . . . .
C1 C 0.45363(11) 0.56465(9) 0.16811(9) 0.01632(19) Uani 1 1 d . . . . .
H1A H 0.4778 0.5541 0.1118 0.020 Uiso 1 1 calc R U . . .
N1 N 0.49614(9) 0.52534(8) 0.22819(7) 0.01433(16) Uani 1 1 d . . . . .
C2 C 0.43849(10) 0.55906(9) 0.29989(8) 0.01435(18) Uani 1 1 d . . . . .
C3 C 0.45021(11) 0.54367(10) 0.38335(9) 0.0182(2) Uani 1 1 d . . . . .
H3A H 0.5025 0.5030 0.3983 0.022 Uiso 1 1 calc R U . . .
C4 C 0.38213(12) 0.59032(12) 0.44350(10) 0.0243(3) Uani 1 1 d . . . . .
H4A H 0.3883 0.5813 0.5008 0.029 Uiso 1 1 calc R U . . .
C5 C 0.30419(12) 0.65055(12) 0.42188(10) 0.0256(3) Uani 1 1 d . . . . .
H5A H 0.2592 0.6811 0.4649 0.031 Uiso 1 1 calc R U . . .
C6 C 0.29153(11) 0.66632(11) 0.33950(10) 0.0218(2) Uani 1 1 d . . . . .
H6A H 0.2390 0.7069 0.3247 0.026 Uiso 1 1 calc R U . . .
C7 C 0.36022(10) 0.61929(9) 0.27923(9) 0.01598(19) Uani 1 1 d . . . . .
N2 N 0.37215(9) 0.62155(8) 0.19472(8) 0.01748(18) Uani 1 1 d . . . . .
C8 C 0.31333(14) 0.67951(12) 0.14791(11) 0.0252(3) Uani 1 1 d . . . . .
H8A H 0.3478 0.7519 0.1851 0.038 Uiso 1 1 calc R U . . .
H8B H 0.2302 0.6695 0.1446 0.038 Uiso 1 1 calc R U . . .
H8C H 0.3223 0.6562 0.0825 0.038 Uiso 1 1 calc R U . . .
C9 C 1.05280(10) 0.43510(9) 0.33676(8) 0.01431(18) Uani 1 1 d . . . . .
H9A H 1.0281 0.4392 0.3914 0.017 Uiso 1 1 calc R U . . .
N3 N 1.01080(8) 0.48161(7) 0.28319(7) 0.01295(15) Uani 1 1 d . . . . .
C10 C 1.06949(10) 0.45631(9) 0.21180(8) 0.01379(17) Uani 1 1 d . . . . .
C11 C 1.05891(11) 0.48198(11) 0.13424(9) 0.0185(2) Uani 1 1 d . . . . .
H11A H 1.0073 0.5254 0.1244 0.022 Uiso 1 1 calc R U . . .
C12 C 1.12710(12) 0.44139(12) 0.07206(10) 0.0235(3) Uani 1 1 d . . . . .
H12A H 1.1213 0.4571 0.0184 0.028 Uiso 1 1 calc R U . . .
C13 C 1.20455(12) 0.37766(12) 0.08644(10) 0.0236(3) Uani 1 1 d . . . . .
H13A H 1.2495 0.3514 0.0422 0.028 Uiso 1 1 calc R U . . .
C14 C 1.21695(11) 0.35227(11) 0.16345(9) 0.0202(2) Uani 1 1 d . . . . .
H14A H 1.2695 0.3097 0.1736 0.024 Uiso 1 1 calc R U . . .
C15 C 1.14758(10) 0.39296(9) 0.22551(8) 0.01463(18) Uani 1 1 d . . . . .
N4 N 1.13475(9) 0.38089(8) 0.30591(7) 0.01547(16) Uani 1 1 d . . . . .
C16 C 1.19551(13) 0.31955(11) 0.34737(10) 0.0225(2) Uani 1 1 d . . . . .
H16A H 1.1625 0.3167 0.3982 0.034 Uiso 1 1 calc R U . . .
H16B H 1.2786 0.3500 0.3749 0.034 Uiso 1 1 calc R U . . .
H16C H 1.1863 0.2505 0.2970 0.034 Uiso 1 1 calc R U . . .
P1 P 0.58109(3) 0.27067(2) 0.13403(2) 0.01210(5) Uani 1 1 d . . . . .
C17 C 0.68867(10) 0.20876(9) 0.07493(8) 0.01455(18) Uani 1 1 d . . . . .
C18 C 0.80661(11) 0.25368(10) 0.11698(10) 0.0207(2) Uani 1 1 d . . . . .
H18A H 0.8293 0.3150 0.1747 0.025 Uiso 1 1 calc R U . . .
C19 C 0.89098(12) 0.20871(11) 0.07440(12) 0.0264(3) Uani 1 1 d . . . . .
H19A H 0.9711 0.2392 0.1037 0.032 Uiso 1 1 calc R U . . .
C20 C 0.85876(12) 0.11969(10) -0.01052(11) 0.0227(2) Uani 1 1 d . . . . .
H20A H 0.9166 0.0892 -0.0391 0.027 Uiso 1 1 calc R U . . .
C21 C 0.74161(12) 0.07539(10) -0.05363(9) 0.0202(2) Uani 1 1 d . . . . .
H21A H 0.7191 0.0148 -0.1121 0.024 Uiso 1 1 calc R U . . .
C22 C 0.65707(11) 0.11985(9) -0.01105(9) 0.0178(2) Uani 1 1 d . . . . .
H22A H 0.5771 0.0893 -0.0409 0.021 Uiso 1 1 calc R U . . .
C23 C 0.55297(10) 0.20070(8) 0.20347(8) 0.01382(17) Uani 1 1 d . . . . .
C24 C 0.57686(11) 0.10329(9) 0.18416(9) 0.0172(2) Uani 1 1 d . . . . .
H24A H 0.6133 0.0714 0.1347 0.021 Uiso 1 1 calc R U . . .
C25 C 0.54762(13) 0.05260(10) 0.23702(10) 0.0215(2) Uani 1 1 d . . . . .
H25A H 0.5642 -0.0136 0.2235 0.026 Uiso 1 1 calc R U . . .
C26 C 0.49432(13) 0.09877(11) 0.30941(10) 0.0235(2) Uani 1 1 d . . . . .
H26A H 0.4739 0.0638 0.3450 0.028 Uiso 1 1 calc R U . . .
C27 C 0.47068(13) 0.19624(11) 0.33002(10) 0.0231(2) Uani 1 1 d . . . . .
H27A H 0.4343 0.2278 0.3796 0.028 Uiso 1 1 calc R U . . .
C28 C 0.50064(12) 0.24722(10) 0.27761(9) 0.0183(2) Uani 1 1 d . . . . .
H28A H 0.4855 0.3140 0.2923 0.022 Uiso 1 1 calc R U . . .
C29 C 0.44910(10) 0.22167(9) 0.03246(8) 0.01353(17) Uani 1 1 d . . . . .
C30 C 0.35943(11) 0.14552(9) 0.01839(9) 0.01668(19) Uani 1 1 d . . . . .
H30A H 0.3639 0.1178 0.0640 0.020 Uiso 1 1 calc R U . . .
C31 C 0.26321(11) 0.11013(10) -0.06269(9) 0.0200(2) Uani 1 1 d . . . . .
H31A H 0.2019 0.0590 -0.0715 0.024 Uiso 1 1 calc R U . . .
C32 C 0.25658(12) 0.14909(10) -0.13045(9) 0.0206(2) Uani 1 1 d . . . . .
H32A H 0.1917 0.1236 -0.1861 0.025 Uiso 1 1 calc R U . . .
C33 C 0.34519(12) 0.22565(10) -0.11674(9) 0.0204(2) Uani 1 1 d . . . . .
H33A H 0.3409 0.2525 -0.1630 0.025 Uiso 1 1 calc R U . . .
C34 C 0.43992(11) 0.26252(10) -0.03512(9) 0.0177(2) Uani 1 1 d . . . . .
H34A H 0.4991 0.3160 -0.0250 0.021 Uiso 1 1 calc R U . . .
P2 P 0.91713(3) 0.73276(2) 0.37985(2) 0.01184(5) Uani 1 1 d . . . . .
C35 C 0.79238(10) 0.79825(8) 0.38019(8) 0.01389(17) Uani 1 1 d . . . . .
C36 C 0.69277(11) 0.75500(10) 0.39382(10) 0.0202(2) Uani 1 1 d . . . . .
H36A H 0.6893 0.6910 0.3964 0.024 Uiso 1 1 calc R U . . .
C37 C 0.59899(12) 0.80572(11) 0.40353(12) 0.0259(3) Uani 1 1 d . . . . .
H37A H 0.5326 0.7772 0.4146 0.031 Uiso 1 1 calc R U . . .
C38 C 0.60247(12) 0.89841(11) 0.39699(11) 0.0257(3) Uani 1 1 d . . . . .
H38A H 0.5380 0.9325 0.4028 0.031 Uiso 1 1 calc R U . . .
C39 C 0.70015(12) 0.94090(10) 0.38203(10) 0.0224(2) Uani 1 1 d . . . . .
H39A H 0.7021 1.0036 0.3769 0.027 Uiso 1 1 calc R U . . .
C40 C 0.79531(11) 0.89152(9) 0.37451(8) 0.01669(19) Uani 1 1 d . . . . .
H40A H 0.8625 0.9214 0.3655 0.020 Uiso 1 1 calc R U . . .
C41 C 1.01354(10) 0.79623(9) 0.33598(8) 0.01414(18) Uani 1 1 d . . . . .
C42 C 1.11166(11) 0.87089(9) 0.39597(9) 0.0174(2) Uani 1 1 d . . . . .
H42A H 1.1298 0.8931 0.4638 0.021 Uiso 1 1 calc R U . . .
C43 C 1.18348(12) 0.91329(10) 0.35691(10) 0.0208(2) Uani 1 1 d . . . . .
H43A H 1.2503 0.9639 0.3983 0.025 Uiso 1 1 calc R U . . .
C44 C 1.15752(12) 0.88164(10) 0.25785(11) 0.0219(2) Uani 1 1 d . . . . .
H44A H 1.2061 0.9109 0.2315 0.026 Uiso 1 1 calc R U . . .
C45 C 1.06024(12) 0.80701(10) 0.19721(10) 0.0206(2) Uani 1 1 d . . . . .
H45A H 1.0425 0.7854 0.1294 0.025 Uiso 1 1 calc R U . . .
C46 C 0.98877(12) 0.76385(10) 0.23556(9) 0.0183(2) Uani 1 1 d . . . . .
H46A H 0.9230 0.7123 0.1937 0.022 Uiso 1 1 calc R U . . .
C47 C 0.98821(10) 0.78416(8) 0.50946(8) 0.01295(17) Uani 1 1 d . . . . .
C48 C 0.97024(11) 0.87571(9) 0.57662(9) 0.01652(19) Uani 1 1 d . . . . .
H48A H 0.9187 0.9133 0.5552 0.020 Uiso 1 1 calc R U . . .
C49 C 1.02699(12) 0.91221(9) 0.67433(9) 0.0187(2) Uani 1 1 d . . . . .
H49A H 1.0133 0.9740 0.7193 0.022 Uiso 1 1 calc R U . . .
C50 C 1.10383(12) 0.85837(10) 0.70636(9) 0.0219(2) Uani 1 1 d . . . . .
H50A H 1.1439 0.8841 0.7729 0.026 Uiso 1 1 calc R U . . .
C51 C 1.12172(12) 0.76654(10) 0.64037(10) 0.0220(2) Uani 1 1 d . . . . .
H51A H 1.1737 0.7294 0.6620 0.026 Uiso 1 1 calc R U . . .
C52 C 1.06328(10) 0.72942(9) 0.54278(9) 0.01674(19) Uani 1 1 d . . . . .
H52A H 1.0746 0.6662 0.4984 0.020 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 N1 2.0205(10) . ?
Cu1 P1 2.2245(3) . ?
Cu1 I2 2.68361(17) . ?
Cu1 I1 2.70558(19) . ?
Cu2 N3 2.0220(10) . ?
Cu2 P2 2.2229(3) . ?
Cu2 I1 2.68548(17) . ?
Cu2 I2 2.71667(19) . ?
C1 N1 1.3227(15) . ?
C1 N2 1.3560(15) . ?
C1 H1A 0.9500 . ?
N1 C2 1.3929(14) . ?
C2 C3 1.3984(17) . ?
C2 C7 1.4054(17) . ?
C3 C4 1.3894(18) . ?
C3 H3A 0.9500 . ?
C4 C5 1.408(2) . ?
C4 H4A 0.9500 . ?
C5 C6 1.384(2) . ?
C5 H5A 0.9500 . ?
C6 C7 1.3975(16) . ?
C6 H6A 0.9500 . ?
C7 N2 1.3816(16) . ?
N2 C8 1.4544(17) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N3 1.3222(15) . ?
C9 N4 1.3574(15) . ?
C9 H9A 0.9500 . ?
N3 C10 1.3949(14) . ?
C10 C11 1.3972(16) . ?
C10 C15 1.4059(16) . ?
C11 C12 1.3908(18) . ?
C11 H11A 0.9500 . ?
C12 C13 1.408(2) . ?
C12 H12A 0.9500 . ?
C13 C14 1.385(2) . ?
C13 H13A 0.9500 . ?
C14 C15 1.4007(16) . ?
C14 H14A 0.9500 . ?
C15 N4 1.3842(15) . ?
N4 C16 1.4539(16) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
P1 C29 1.8314(12) . ?
P1 C23 1.8318(11) . ?
P1 C17 1.8351(12) . ?
C17 C22 1.3965(16) . ?
C17 C18 1.3980(17) . ?
C18 C19 1.3943(19) . ?
C18 H18A 0.9500 . ?
C19 C20 1.388(2) . ?
C19 H19A 0.9500 . ?
C20 C21 1.3892(19) . ?
C20 H20A 0.9500 . ?
C21 C22 1.3935(17) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C23 C24 1.3966(16) . ?
C23 C28 1.4021(17) . ?
C24 C25 1.3943(18) . ?
C24 H24A 0.9500 . ?
C25 C26 1.389(2) . ?
C25 H25A 0.9500 . ?
C26 C27 1.394(2) . ?
C26 H26A 0.9500 . ?
C27 C28 1.3944(18) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C29 C30 1.3963(16) . ?
C29 C34 1.4022(16) . ?
C30 C31 1.3968(17) . ?
C30 H30A 0.9500 . ?
C31 C32 1.3867(19) . ?
C31 H31A 0.9500 . ?
C32 C33 1.394(2) . ?
C32 H32A 0.9500 . ?
C33 C34 1.3901(18) . ?
C33 H33A 0.9500 . ?
C34 H34A 0.9500 . ?
P2 C35 1.8318(12) . ?
P2 C47 1.8321(11) . ?
P2 C41 1.8342(11) . ?
C35 C40 1.3982(16) . ?
C35 C36 1.4032(17) . ?
C36 C37 1.3929(19) . ?
C36 H36A 0.9500 . ?
C37 C38 1.396(2) . ?
C37 H37A 0.9500 . ?
C38 C39 1.390(2) . ?
C38 H38A 0.9500 . ?
C39 C40 1.3943(18) . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9500 . ?
C41 C42 1.3950(17) . ?
C41 C46 1.4079(17) . ?
C42 C43 1.3982(17) . ?
C42 H42A 0.9500 . ?
C43 C44 1.388(2) . ?
C43 H43A 0.9500 . ?
C44 C45 1.390(2) . ?
C44 H44A 0.9500 . ?
C45 C46 1.3933(17) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C47 C52 1.3988(16) . ?
C47 C48 1.4007(16) . ?
C48 C49 1.3915(17) . ?
C48 H48A 0.9500 . ?
C49 C50 1.3925(18) . ?
C49 H49A 0.9500 . ?
C50 C51 1.3956(19) . ?
C50 H50A 0.9500 . ?
C51 C52 1.3937(18) . ?
C51 H51A 0.9500 . ?
C52 H52A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 P1 122.62(3) . . ?
N1 Cu1 I2 99.56(3) . . ?
P1 Cu1 I2 108.718(10) . . ?
N1 Cu1 I1 109.86(3) . . ?
P1 Cu1 I1 107.408(10) . . ?
I2 Cu1 I1 107.715(6) . . ?
N3 Cu2 P2 122.97(3) . . ?
N3 Cu2 I1 101.67(3) . . ?
P2 Cu2 I1 108.316(9) . . ?
N3 Cu2 I2 108.45(3) . . ?
P2 Cu2 I2 107.158(10) . . ?
I1 Cu2 I2 107.339(6) . . ?
Cu2 I1 Cu1 72.543(6) . . ?
Cu1 I2 Cu2 72.398(6) . . ?
N1 C1 N2 113.42(10) . . ?
N1 C1 H1A 123.3 . . ?
N2 C1 H1A 123.3 . . ?
C1 N1 C2 104.95(10) . . ?
C1 N1 Cu1 124.94(8) . . ?
C2 N1 Cu1 130.09(8) . . ?
N1 C2 C3 130.51(11) . . ?
N1 C2 C7 109.15(10) . . ?
C3 C2 C7 120.32(10) . . ?
C4 C3 C2 117.21(12) . . ?
C4 C3 H3A 121.4 . . ?
C2 C3 H3A 121.4 . . ?
C3 C4 C5 121.81(13) . . ?
C3 C4 H4A 119.1 . . ?
C5 C4 H4A 119.1 . . ?
C6 C5 C4 121.63(12) . . ?
C6 C5 H5A 119.2 . . ?
C4 C5 H5A 119.2 . . ?
C5 C6 C7 116.37(13) . . ?
C5 C6 H6A 121.8 . . ?
C7 C6 H6A 121.8 . . ?
N2 C7 C6 131.47(12) . . ?
N2 C7 C2 105.83(10) . . ?
C6 C7 C2 122.66(12) . . ?
C1 N2 C7 106.65(10) . . ?
C1 N2 C8 127.36(11) . . ?
C7 N2 C8 125.88(11) . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 N4 113.23(10) . . ?
N3 C9 H9A 123.4 . . ?
N4 C9 H9A 123.4 . . ?
C9 N3 C10 105.11(9) . . ?
C9 N3 Cu2 126.15(8) . . ?
C10 N3 Cu2 128.66(8) . . ?
N3 C10 C11 130.52(11) . . ?
N3 C10 C15 109.16(10) . . ?
C11 C10 C15 120.31(10) . . ?
C12 C11 C10 117.25(12) . . ?
C12 C11 H11A 121.4 . . ?
C10 C11 H11A 121.4 . . ?
C11 C12 C13 121.82(12) . . ?
C11 C12 H12A 119.1 . . ?
C13 C12 H12A 119.1 . . ?
C14 C13 C12 121.68(12) . . ?
C14 C13 H13A 119.2 . . ?
C12 C13 H13A 119.2 . . ?
C13 C14 C15 116.21(12) . . ?
C13 C14 H14A 121.9 . . ?
C15 C14 H14A 121.9 . . ?
N4 C15 C14 131.56(11) . . ?
N4 C15 C10 105.67(9) . . ?
C14 C15 C10 122.73(11) . . ?
C9 N4 C15 106.83(10) . . ?
C9 N4 C16 126.87(10) . . ?
C15 N4 C16 126.29(10) . . ?
N4 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C29 P1 C23 102.16(5) . . ?
C29 P1 C17 101.15(5) . . ?
C23 P1 C17 103.98(5) . . ?
C29 P1 Cu1 114.24(4) . . ?
C23 P1 Cu1 115.84(4) . . ?
C17 P1 Cu1 117.33(4) . . ?
C22 C17 C18 118.93(11) . . ?
C22 C17 P1 122.59(9) . . ?
C18 C17 P1 118.48(9) . . ?
C19 C18 C17 120.16(12) . . ?
C19 C18 H18A 119.9 . . ?
C17 C18 H18A 119.9 . . ?
C20 C19 C18 120.45(13) . . ?
C20 C19 H19A 119.8 . . ?
C18 C19 H19A 119.8 . . ?
C19 C20 C21 119.78(12) . . ?
C19 C20 H20A 120.1 . . ?
C21 C20 H20A 120.1 . . ?
C20 C21 C22 119.93(12) . . ?
C20 C21 H21A 120.0 . . ?
C22 C21 H21A 120.0 . . ?
C21 C22 C17 120.73(12) . . ?
C21 C22 H22A 119.6 . . ?
C17 C22 H22A 119.6 . . ?
C24 C23 C28 119.01(11) . . ?
C24 C23 P1 123.66(9) . . ?
C28 C23 P1 117.29(9) . . ?
C25 C24 C23 120.43(12) . . ?
C25 C24 H24A 119.8 . . ?
C23 C24 H24A 119.8 . . ?
C26 C25 C24 120.12(12) . . ?
C26 C25 H25A 119.9 . . ?
C24 C25 H25A 119.9 . . ?
C25 C26 C27 120.14(12) . . ?
C25 C26 H26A 119.9 . . ?
C27 C26 H26A 119.9 . . ?
C26 C27 C28 119.75(13) . . ?
C26 C27 H27A 120.1 . . ?
C28 C27 H27A 120.1 . . ?
C27 C28 C23 120.54(12) . . ?
C27 C28 H28A 119.7 . . ?
C23 C28 H28A 119.7 . . ?
C30 C29 C34 118.98(11) . . ?
C30 C29 P1 123.64(9) . . ?
C34 C29 P1 117.38(9) . . ?
C29 C30 C31 120.07(11) . . ?
C29 C30 H30A 120.0 . . ?
C31 C30 H30A 120.0 . . ?
C32 C31 C30 120.47(12) . . ?
C32 C31 H31A 119.8 . . ?
C30 C31 H31A 119.8 . . ?
C31 C32 C33 119.92(12) . . ?
C31 C32 H32A 120.0 . . ?
C33 C32 H32A 120.0 . . ?
C34 C33 C32 119.76(12) . . ?
C34 C33 H33A 120.1 . . ?
C32 C33 H33A 120.1 . . ?
C33 C34 C29 120.77(12) . . ?
C33 C34 H34A 119.6 . . ?
C29 C34 H34A 119.6 . . ?
C35 P2 C47 100.79(5) . . ?
C35 P2 C41 103.43(5) . . ?
C47 P2 C41 103.76(5) . . ?
C35 P2 Cu2 118.06(4) . . ?
C47 P2 Cu2 115.82(4) . . ?
C41 P2 Cu2 113.06(4) . . ?
C40 C35 C36 119.29(11) . . ?
C40 C35 P2 123.24(9) . . ?
C36 C35 P2 117.30(9) . . ?
C37 C36 C35 120.14(12) . . ?
C37 C36 H36A 119.9 . . ?
C35 C36 H36A 119.9 . . ?
C36 C37 C38 120.07(13) . . ?
C36 C37 H37A 120.0 . . ?
C38 C37 H37A 120.0 . . ?
C39 C38 C37 120.05(12) . . ?
C39 C38 H38A 120.0 . . ?
C37 C38 H38A 120.0 . . ?
C38 C39 C40 120.04(12) . . ?
C38 C39 H39A 120.0 . . ?
C40 C39 H39A 120.0 . . ?
C39 C40 C35 120.37(12) . . ?
C39 C40 H40A 119.8 . . ?
C35 C40 H40A 119.8 . . ?
C42 C41 C46 118.85(11) . . ?
C42 C41 P2 123.71(9) . . ?
C46 C41 P2 117.38(9) . . ?
C41 C42 C43 120.45(12) . . ?
C41 C42 H42A 119.8 . . ?
C43 C42 H42A 119.8 . . ?
C44 C43 C42 120.23(12) . . ?
C44 C43 H43A 119.9 . . ?
C42 C43 H43A 119.9 . . ?
C43 C44 C45 119.91(12) . . ?
C43 C44 H44A 120.0 . . ?
C45 C44 H44A 120.0 . . ?
C44 C45 C46 120.19(12) . . ?
C44 C45 H45A 119.9 . . ?
C46 C45 H45A 119.9 . . ?
C45 C46 C41 120.36(12) . . ?
C45 C46 H46A 119.8 . . ?
C41 C46 H46A 119.8 . . ?
C52 C47 C48 118.62(10) . . ?
C52 C47 P2 118.59(9) . . ?
C48 C47 P2 122.80(9) . . ?
C49 C48 C47 120.75(11) . . ?
C49 C48 H48A 119.6 . . ?
C47 C48 H48A 119.6 . . ?
C48 C49 C50 120.12(11) . . ?
C48 C49 H49A 119.9 . . ?
C50 C49 H49A 119.9 . . ?
C49 C50 C51 119.75(12) . . ?
C49 C50 H50A 120.1 . . ?
C51 C50 H50A 120.1 . . ?
C52 C51 C50 119.95(12) . . ?
C52 C51 H51A 120.0 . . ?
C50 C51 H51A 120.0 . . ?
C51 C52 C47 120.79(11) . . ?
C51 C52 H52A 119.6 . . ?
C47 C52 H52A 119.6 . . ?

_refine_diff_density_max         0.655
_refine_diff_density_min         -1.202
_refine_diff_density_rms         0.113

####################################################################### 
# 
# 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_wl9-90d_2_a
_database_code_depnum_ccdc_archive 'CCDC 1510195'
_audit_update_record             
;
2016-10-16 deposited with the CCDC.
2017-05-15 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         ?
_chemical_formula_sum            'C46 H42 Cu2 I2 N4 P2'
_chemical_formula_weight         1093.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
H H 0.0000 0.0000
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
N N 0.0076 0.0040
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
P P 0.1183 0.1134
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
Cu Cu 0.2913 1.4803
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
I I -0.3071 2.1212
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'

_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                   9.2967(4)
_cell_length_b                   9.6556(4)
_cell_length_c                   13.6494(6)
_cell_angle_alpha                71.076(2)
_cell_angle_beta                 72.817(2)
_cell_angle_gamma                73.955(2)
_cell_volume                     1084.95(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9744
_cell_measurement_theta_min      2.755
_cell_measurement_theta_max      40.258

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_F_000             540
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    3.152
_shelx_estimated_absorpt_T_min   0.765
_shelx_estimated_absorpt_T_max   0.884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_process_details   'SADABS 2014/5 Bruker AXS Madison WI USA'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7749
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Advanced Light Source station 11.3.1'
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'ω/θ shutterless scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            40684
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.481
_diffrn_reflns_theta_max         40.275
_diffrn_reflns_theta_full        27.706
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10516
_reflns_number_gt                9476
_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 APEX 2'
_computing_cell_refinement       'Bruker SAINT v8.34a'
_computing_data_reduction        'Bruker SAINT v8.34a'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_refine_special_details          
;
 All non-hydrogen atoms were refined anisotropically. Hydrogen atoms
 were placed geometrically on the aromatic ring and found in the
 difference map for the methyl group, constrained and refined using a
 riding model. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0190P)²+0.3551P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10516
_refine_ls_number_parameters     254
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0197
_refine_ls_wR_factor_ref         0.0467
_refine_ls_wR_factor_gt          0.0449
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.004
_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 0.46573(2) 0.61555(2) 0.88168(2) 0.01324(3) Uani 1 1 d . . . . .
I1 I 0.69962(2) 0.58033(2) 0.96424(2) 0.01298(2) Uani 1 1 d . . . . .
N1 N 0.33678(11) 0.82342(10) 0.89487(7) 0.01419(15) Uani 1 1 d . . . . .
C1 C 0.22253(14) 0.88974(13) 0.84349(10) 0.01893(19) Uani 1 1 d . . . . .
H1A H 0.2074 0.8376 0.8002 0.023 Uiso 1 1 calc R U . . .
C2 C 0.35603(13) 0.89859(12) 0.95584(9) 0.01591(17) Uani 1 1 d . . . . .
H2A H 0.4347 0.8563 0.9945 0.019 Uiso 1 1 calc R U . . .
C3 C 0.26430(13) 1.03613(12) 0.96394(9) 0.01682(18) Uani 1 1 d . . . . .
H3A H 0.2795 1.0885 1.0070 0.020 Uiso 1 1 calc R U . . .
C4 C 0.14921(12) 1.09536(12) 0.90725(9) 0.01511(17) Uani 1 1 d . . . . .
N2 N 0.12840(12) 1.02046(11) 0.84676(8) 0.01905(17) Uani 1 1 d . . . . .
C5 C 0.04348(14) 1.24313(13) 0.90983(11) 0.0219(2) Uani 1 1 d . . . . .
H5A H 0.0583 1.3116 0.8384 0.033 Uiso 1 1 calc R U . . .
H5B H 0.0661 1.2850 0.9588 0.033 Uiso 1 1 calc R U . . .
H5C H -0.0632 1.2295 0.9340 0.033 Uiso 1 1 calc R U . . .
P1 P 0.50413(3) 0.56236(3) 0.72803(2) 0.01071(4) Uani 1 1 d . . . . .
C6 C 0.63607(11) 0.65530(11) 0.61282(8) 0.01282(16) Uani 1 1 d . . . . .
C7 C 0.74247(13) 0.58442(13) 0.53899(9) 0.01798(19) Uani 1 1 d . . . . .
H7A H 0.7562 0.4795 0.5508 0.022 Uiso 1 1 calc R U . . .
C8 C 0.82870(15) 0.66701(16) 0.44788(10) 0.0242(2) Uani 1 1 d . . . . .
H8A H 0.9019 0.6179 0.3984 0.029 Uiso 1 1 calc R U . . .
C9 C 0.80824(15) 0.82009(16) 0.42918(10) 0.0253(3) Uani 1 1 d . . . . .
H9A H 0.8653 0.8763 0.3661 0.030 Uiso 1 1 calc R U . . .
C10 C 0.70396(15) 0.89134(14) 0.50290(12) 0.0254(3) Uani 1 1 d . . . . .
H10A H 0.6903 0.9963 0.4906 0.031 Uiso 1 1 calc R U . . .
C11 C 0.61949(13) 0.80922(12) 0.59475(10) 0.0195(2) Uani 1 1 d . . . . .
H11A H 0.5499 0.8582 0.6456 0.023 Uiso 1 1 calc R U . . .
C12 C 0.32727(11) 0.61793(11) 0.67967(8) 0.01179(15) Uani 1 1 d . . . . .
C13 C 0.19060(12) 0.59119(13) 0.75419(8) 0.01705(18) Uani 1 1 d . . . . .
H13A H 0.1933 0.5402 0.8262 0.020 Uiso 1 1 calc R U . . .
C14 C 0.05109(13) 0.63867(15) 0.72372(10) 0.0213(2) Uani 1 1 d . . . . .
H14A H -0.0406 0.6182 0.7746 0.026 Uiso 1 1 calc R U . . .
C15 C 0.04515(13) 0.71586(14) 0.61916(10) 0.0196(2) Uani 1 1 d . . . . .
H15A H -0.0506 0.7503 0.5988 0.024 Uiso 1 1 calc R U . . .
C16 C 0.18012(13) 0.74244(13) 0.54441(9) 0.01774(19) Uani 1 1 d . . . . .
H16A H 0.1766 0.7946 0.4727 0.021 Uiso 1 1 calc R U . . .
C17 C 0.32061(12) 0.69280(12) 0.57425(8) 0.01429(17) Uani 1 1 d . . . . .
H17A H 0.4125 0.7100 0.5225 0.017 Uiso 1 1 calc R U . . .
C18 C 0.56954(12) 0.36516(11) 0.73134(8) 0.01275(16) Uani 1 1 d . . . . .
C19 C 0.70739(13) 0.29012(13) 0.76309(9) 0.01776(19) Uani 1 1 d . . . . .
H19A H 0.7642 0.3430 0.7807 0.021 Uiso 1 1 calc R U . . .
C20 C 0.76168(14) 0.13867(13) 0.76897(9) 0.0207(2) Uani 1 1 d . . . . .
H20A H 0.8566 0.0892 0.7886 0.025 Uiso 1 1 calc R U . . .
C21 C 0.67644(15) 0.05983(13) 0.74597(10) 0.0211(2) Uani 1 1 d . . . . .
H21A H 0.7121 -0.0439 0.7511 0.025 Uiso 1 1 calc R U . . .
C22 C 0.53914(14) 0.13339(13) 0.71546(10) 0.0198(2) Uani 1 1 d . . . . .
H22A H 0.4809 0.0795 0.7000 0.024 Uiso 1 1 calc R U . . .
C23 C 0.48607(13) 0.28583(12) 0.70736(9) 0.01565(17) Uani 1 1 d . . . . .
H23A H 0.3928 0.3356 0.6854 0.019 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 N1 2.0676(9) . ?
Cu1 P1 2.2236(3) . ?
Cu1 I1 2.62748(17) . ?
Cu1 I1 2.73500(18) 2_667 ?
I1 Cu1 2.73501(17) 2_667 ?
N1 C1 1.3427(14) . ?
N1 C2 1.3428(14) . ?
C1 N2 1.3281(15) . ?
C1 H1A 0.9500 . ?
C2 C3 1.3844(15) . ?
C2 H2A 0.9500 . ?
C3 C4 1.3908(16) . ?
C3 H3A 0.9500 . ?
C4 N2 1.3421(15) . ?
C4 C5 1.4967(15) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
P1 C18 1.8215(10) . ?
P1 C6 1.8266(10) . ?
P1 C12 1.8305(10) . ?
C6 C7 1.3952(15) . ?
C6 C11 1.3969(15) . ?
C7 C8 1.3951(16) . ?
C7 H7A 0.9500 . ?
C8 C9 1.384(2) . ?
C8 H8A 0.9500 . ?
C9 C10 1.389(2) . ?
C9 H9A 0.9500 . ?
C10 C11 1.3909(17) . ?
C10 H10A 0.9500 . ?
C11 H11A 0.9500 . ?
C12 C17 1.3965(14) . ?
C12 C13 1.4011(14) . ?
C13 C14 1.3899(16) . ?
C13 H13A 0.9500 . ?
C14 C15 1.3889(17) . ?
C14 H14A 0.9500 . ?
C15 C16 1.3903(17) . ?
C15 H15A 0.9500 . ?
C16 C17 1.3940(15) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C18 C23 1.3919(15) . ?
C18 C19 1.4023(15) . ?
C19 C20 1.3926(16) . ?
C19 H19A 0.9500 . ?
C20 C21 1.3935(19) . ?
C20 H20A 0.9500 . ?
C21 C22 1.3886(18) . ?
C21 H21A 0.9500 . ?
C22 C23 1.3955(16) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 P1 117.20(3) . . ?
N1 Cu1 I1 104.25(3) . . ?
P1 Cu1 I1 120.206(9) . . ?
N1 Cu1 I1 104.01(3) . 2_667 ?
P1 Cu1 I1 107.674(9) . 2_667 ?
I1 Cu1 I1 101.277(6) . 2_667 ?
Cu1 I1 Cu1 78.724(6) . 2_667 ?
C1 N1 C2 115.66(9) . . ?
C1 N1 Cu1 120.37(8) . . ?
C2 N1 Cu1 123.93(7) . . ?
N2 C1 N1 126.89(11) . . ?
N2 C1 H1A 116.6 . . ?
N1 C1 H1A 116.6 . . ?
N1 C2 C3 121.76(10) . . ?
N1 C2 H2A 119.1 . . ?
C3 C2 H2A 119.1 . . ?
C2 C3 C4 118.07(10) . . ?
C2 C3 H3A 121.0 . . ?
C4 C3 H3A 121.0 . . ?
N2 C4 C3 120.56(10) . . ?
N2 C4 C5 116.72(10) . . ?
C3 C4 C5 122.72(10) . . ?
C1 N2 C4 117.05(10) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C18 P1 C6 104.10(5) . . ?
C18 P1 C12 104.25(5) . . ?
C6 P1 C12 101.46(5) . . ?
C18 P1 Cu1 115.47(3) . . ?
C6 P1 Cu1 118.13(3) . . ?
C12 P1 Cu1 111.66(3) . . ?
C7 C6 C11 118.92(10) . . ?
C7 C6 P1 124.09(8) . . ?
C11 C6 P1 116.80(8) . . ?
C8 C7 C6 120.24(11) . . ?
C8 C7 H7A 119.9 . . ?
C6 C7 H7A 119.9 . . ?
C9 C8 C7 120.39(12) . . ?
C9 C8 H8A 119.8 . . ?
C7 C8 H8A 119.8 . . ?
C8 C9 C10 119.76(11) . . ?
C8 C9 H9A 120.1 . . ?
C10 C9 H9A 120.1 . . ?
C9 C10 C11 120.09(12) . . ?
C9 C10 H10A 120.0 . . ?
C11 C10 H10A 120.0 . . ?
C10 C11 C6 120.55(12) . . ?
C10 C11 H11A 119.7 . . ?
C6 C11 H11A 119.7 . . ?
C17 C12 C13 118.73(9) . . ?
C17 C12 P1 123.41(8) . . ?
C13 C12 P1 117.75(8) . . ?
C14 C13 C12 120.57(10) . . ?
C14 C13 H13A 119.7 . . ?
C12 C13 H13A 119.7 . . ?
C15 C14 C13 120.29(11) . . ?
C15 C14 H14A 119.9 . . ?
C13 C14 H14A 119.9 . . ?
C14 C15 C16 119.63(10) . . ?
C14 C15 H15A 120.2 . . ?
C16 C15 H15A 120.2 . . ?
C15 C16 C17 120.26(10) . . ?
C15 C16 H16A 119.9 . . ?
C17 C16 H16A 119.9 . . ?
C16 C17 C12 120.49(10) . . ?
C16 C17 H17A 119.8 . . ?
C12 C17 H17A 119.8 . . ?
C23 C18 C19 119.17(10) . . ?
C23 C18 P1 122.80(8) . . ?
C19 C18 P1 118.00(8) . . ?
C20 C19 C18 120.56(11) . . ?
C20 C19 H19A 119.7 . . ?
C18 C19 H19A 119.7 . . ?
C19 C20 C21 119.84(11) . . ?
C19 C20 H20A 120.1 . . ?
C21 C20 H20A 120.1 . . ?
C22 C21 C20 119.78(11) . . ?
C22 C21 H21A 120.1 . . ?
C20 C21 H21A 120.1 . . ?
C21 C22 C23 120.50(11) . . ?
C21 C22 H22A 119.8 . . ?
C23 C22 H22A 119.8 . . ?
C18 C23 C22 120.14(10) . . ?
C18 C23 H23A 119.9 . . ?
C22 C23 H23A 119.9 . . ?

_refine_diff_density_max         0.558
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.092

####################################################################### 
# 
# 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_wl11-17e_a
_database_code_depnum_ccdc_archive 'CCDC 1510193'
_audit_update_record             
;
2016-10-16 deposited with the CCDC.
2017-05-15 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         ?
_chemical_formula_sum            'C46 H38 Br2 Cu2 I2 N2 P2'
_chemical_formula_weight         1221.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
H H 0.0000 0.0000
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
N N 0.0076 0.0040
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
P P 0.1183 0.1134
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
Cu Cu 0.2913 1.4803
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
Br Br -0.7406 2.7887
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
I I -0.3071 2.1212
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'

_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                   9.3013(3)
_cell_length_b                   11.5128(4)
_cell_length_c                   11.6191(5)
_cell_angle_alpha                80.231(2)
_cell_angle_beta                 71.464(2)
_cell_angle_gamma                69.554(2)
_cell_volume                     1102.95(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9911
_cell_measurement_theta_min      2.791
_cell_measurement_theta_max      40.243

_exptl_crystal_description       Block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_F_000             592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    5.332
_shelx_estimated_absorpt_T_min   0.707
_shelx_estimated_absorpt_T_max   0.901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_process_details   'SADABS 2014/5 Bruker AXS Madison WI USA'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.7749
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Advanced Light Source station 11.3.1'
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'ω/θ shutterless scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            20978
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.063
_diffrn_reflns_theta_max         40.314
_diffrn_reflns_theta_full        27.706
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10493
_reflns_number_gt                8773
_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 APEX 2'
_computing_cell_refinement       'Bruker SAINT v8.34a'
_computing_data_reduction        'Bruker SAINT v8.34a'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_refine_special_details          
;
 All non-hydrogen atoms were refined anisotropically. Hydrogen atoms
 were placed geometrically on the aromatic ring, constrained and
 refined using a riding model. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0222P)²+0.1812P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10493
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0270
_refine_ls_wR_factor_ref         0.0620
_refine_ls_wR_factor_gt          0.0582
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.61463(2) 0.51956(2) 0.88114(2) 0.01660(4) Uani 1 1 d . . . . .
I1 I 0.37708(2) 0.43949(2) 0.89840(2) 0.01762(3) Uani 1 1 d . . . . .
N1 N 0.82255(15) 0.37377(12) 0.82546(12) 0.0180(2) Uani 1 1 d . . . . .
C1 C 0.82782(18) 0.27345(14) 0.77786(14) 0.0194(3) Uani 1 1 d . . . . .
H1A H 0.7304 0.2636 0.7784 0.023 Uiso 1 1 calc R U . . .
C2 C 0.9711(2) 0.18351(14) 0.72774(15) 0.0226(3) Uani 1 1 d . . . . .
Br1 Br 0.96812(3) 0.04209(2) 0.66841(2) 0.03894(5) Uani 1 1 d . . . . .
C3 C 1.1144(2) 0.19689(17) 0.72537(17) 0.0275(3) Uani 1 1 d . . . . .
H3A H 1.2136 0.1372 0.6905 0.033 Uiso 1 1 calc R U . . .
C4 C 1.1086(2) 0.29959(17) 0.77526(18) 0.0279(3) Uani 1 1 d . . . . .
H4A H 1.2045 0.3114 0.7757 0.034 Uiso 1 1 calc R U . . .
C5 C 0.96189(19) 0.38527(15) 0.82474(16) 0.0232(3) Uani 1 1 d . . . . .
H5A H 0.9596 0.4550 0.8596 0.028 Uiso 1 1 calc R U . . .
P1 P 0.61836(4) 0.69632(3) 0.76696(3) 0.01405(6) Uani 1 1 d . . . . .
C6 C 0.81736(17) 0.71221(13) 0.72305(14) 0.0160(2) Uani 1 1 d . . . . .
C7 C 0.9161(2) 0.70662(18) 0.60398(16) 0.0263(3) Uani 1 1 d . . . . .
H7A H 0.8751 0.7062 0.5389 0.032 Uiso 1 1 calc R U . . .
C8 C 1.0750(2) 0.7016(2) 0.58007(18) 0.0321(4) Uani 1 1 d . . . . .
H8A H 1.1418 0.6967 0.4987 0.039 Uiso 1 1 calc R U . . .
C9 C 1.1360(2) 0.70355(17) 0.67313(18) 0.0276(3) Uani 1 1 d . . . . .
H9A H 1.2442 0.7001 0.6561 0.033 Uiso 1 1 calc R U . . .
C10 C 1.03821(19) 0.71056(15) 0.79196(17) 0.0239(3) Uani 1 1 d . . . . .
H10A H 1.0793 0.7127 0.8564 0.029 Uiso 1 1 calc R U . . .
C11 C 0.88091(19) 0.71442(15) 0.81667(15) 0.0209(3) Uani 1 1 d . . . . .
H11A H 0.8151 0.7186 0.8983 0.025 Uiso 1 1 calc R U . . .
C12 C 0.56603(17) 0.72020(13) 0.62423(13) 0.0165(2) Uani 1 1 d . . . . .
C13 C 0.6090(2) 0.61712(16) 0.55743(15) 0.0235(3) Uani 1 1 d . . . . .
H13A H 0.6655 0.5375 0.5866 0.028 Uiso 1 1 calc R U . . .
C14 C 0.5701(2) 0.62971(18) 0.44876(16) 0.0287(3) Uani 1 1 d . . . . .
H14A H 0.6023 0.5594 0.4030 0.034 Uiso 1 1 calc R U . . .
C15 C 0.4841(2) 0.74529(18) 0.40770(16) 0.0272(3) Uani 1 1 d . . . . .
H15A H 0.4559 0.7540 0.3342 0.033 Uiso 1 1 calc R U . . .
C16 C 0.4390(2) 0.84828(18) 0.47349(16) 0.0265(3) Uani 1 1 d . . . . .
H16A H 0.3798 0.9273 0.4451 0.032 Uiso 1 1 calc R U . . .
C17 C 0.4804(2) 0.83602(15) 0.58094(15) 0.0218(3) Uani 1 1 d . . . . .
H17A H 0.4501 0.9070 0.6253 0.026 Uiso 1 1 calc R U . . .
C18 C 0.48552(17) 0.83575(13) 0.84385(13) 0.0164(2) Uani 1 1 d . . . . .
C19 C 0.33583(19) 0.83022(15) 0.91741(15) 0.0231(3) Uani 1 1 d . . . . .
H19A H 0.3112 0.7550 0.9279 0.028 Uiso 1 1 calc R U . . .
C20 C 0.2231(2) 0.93428(17) 0.97512(17) 0.0302(4) Uani 1 1 d . . . . .
H20A H 0.1210 0.9306 1.0237 0.036 Uiso 1 1 calc R U . . .
C21 C 0.2598(2) 1.04306(17) 0.96175(17) 0.0322(4) Uani 1 1 d . . . . .
H21A H 0.1826 1.1139 1.0015 0.039 Uiso 1 1 calc R U . . .
C22 C 0.4089(2) 1.04963(15) 0.89049(18) 0.0295(4) Uani 1 1 d . . . . .
H22A H 0.4338 1.1245 0.8824 0.035 Uiso 1 1 calc R U . . .
C23 C 0.5215(2) 0.94630(14) 0.83109(15) 0.0214(3) Uani 1 1 d . . . . .
H23A H 0.6229 0.9509 0.7818 0.026 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.0691(13) . ?
Cu1 P1 2.2376(4) . ?
Cu1 I1 2.6173(2) . ?
Cu1 I1 2.7111(2) 2_667 ?
Cu1 Cu1 2.9804(4) 2_667 ?
I1 Cu1 2.7112(2) 2_667 ?
N1 C1 1.3424(19) . ?
N1 C5 1.345(2) . ?
C1 C2 1.391(2) . ?
C1 H1A 0.9500 . ?
C2 C3 1.386(2) . ?
C2 Br1 1.8844(16) . ?
C3 C4 1.380(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.385(2) . ?
C4 H4A 0.9500 . ?
C5 H5A 0.9500 . ?
P1 C18 1.8167(14) . ?
P1 C6 1.8232(14) . ?
P1 C12 1.8242(15) . ?
C6 C7 1.394(2) . ?
C6 C11 1.401(2) . ?
C7 C8 1.396(2) . ?
C7 H7A 0.9500 . ?
C8 C9 1.378(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.389(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.385(2) . ?
C10 H10A 0.9500 . ?
C11 H11A 0.9500 . ?
C12 C17 1.397(2) . ?
C12 C13 1.398(2) . ?
C13 C14 1.392(2) . ?
C13 H13A 0.9500 . ?
C14 C15 1.386(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.387(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.391(2) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C18 C23 1.398(2) . ?
C18 C19 1.400(2) . ?
C19 C20 1.390(2) . ?
C19 H19A 0.9500 . ?
C20 C21 1.381(3) . ?
C20 H20A 0.9500 . ?
C21 C22 1.392(3) . ?
C21 H21A 0.9500 . ?
C22 C23 1.392(2) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 P1 112.93(4) . . ?
N1 Cu1 I1 106.75(4) . . ?
P1 Cu1 I1 116.247(12) . . ?
N1 Cu1 I1 102.86(4) . 2_667 ?
P1 Cu1 I1 105.304(12) . 2_667 ?
I1 Cu1 I1 112.009(7) . 2_667 ?
N1 Cu1 Cu1 117.10(4) . 2_667 ?
P1 Cu1 Cu1 128.939(14) . 2_667 ?
I1 Cu1 Cu1 57.500(6) . 2_667 ?
I1 Cu1 Cu1 54.509(7) 2_667 2_667 ?
Cu1 I1 Cu1 67.991(7) . 2_667 ?
C1 N1 C5 117.87(13) . . ?
C1 N1 Cu1 123.09(10) . . ?
C5 N1 Cu1 118.67(10) . . ?
N1 C1 C2 122.24(14) . . ?
N1 C1 H1A 118.9 . . ?
C2 C1 H1A 118.9 . . ?
C3 C2 C1 119.65(15) . . ?
C3 C2 Br1 120.63(12) . . ?
C1 C2 Br1 119.69(13) . . ?
C4 C3 C2 117.98(15) . . ?
C4 C3 H3A 121.0 . . ?
C2 C3 H3A 121.0 . . ?
C3 C4 C5 119.54(16) . . ?
C3 C4 H4A 120.2 . . ?
C5 C4 H4A 120.2 . . ?
N1 C5 C4 122.70(15) . . ?
N1 C5 H5A 118.6 . . ?
C4 C5 H5A 118.6 . . ?
C18 P1 C6 105.33(7) . . ?
C18 P1 C12 102.68(7) . . ?
C6 P1 C12 104.45(7) . . ?
C18 P1 Cu1 114.07(5) . . ?
C6 P1 Cu1 110.49(5) . . ?
C12 P1 Cu1 118.58(5) . . ?
C7 C6 C11 118.42(14) . . ?
C7 C6 P1 123.72(12) . . ?
C11 C6 P1 117.36(11) . . ?
C6 C7 C8 120.21(16) . . ?
C6 C7 H7A 119.9 . . ?
C8 C7 H7A 119.9 . . ?
C9 C8 C7 120.73(17) . . ?
C9 C8 H8A 119.6 . . ?
C7 C8 H8A 119.6 . . ?
C8 C9 C10 119.56(15) . . ?
C8 C9 H9A 120.2 . . ?
C10 C9 H9A 120.2 . . ?
C11 C10 C9 120.11(16) . . ?
C11 C10 H10A 119.9 . . ?
C9 C10 H10A 119.9 . . ?
C10 C11 C6 120.96(15) . . ?
C10 C11 H11A 119.5 . . ?
C6 C11 H11A 119.5 . . ?
C17 C12 C13 118.63(14) . . ?
C17 C12 P1 122.92(12) . . ?
C13 C12 P1 118.42(12) . . ?
C14 C13 C12 120.84(16) . . ?
C14 C13 H13A 119.6 . . ?
C12 C13 H13A 119.6 . . ?
C15 C14 C13 119.67(16) . . ?
C15 C14 H14A 120.2 . . ?
C13 C14 H14A 120.2 . . ?
C14 C15 C16 120.24(16) . . ?
C14 C15 H15A 119.9 . . ?
C16 C15 H15A 119.9 . . ?
C15 C16 C17 120.05(16) . . ?
C15 C16 H16A 120.0 . . ?
C17 C16 H16A 120.0 . . ?
C16 C17 C12 120.55(15) . . ?
C16 C17 H17A 119.7 . . ?
C12 C17 H17A 119.7 . . ?
C23 C18 C19 119.26(14) . . ?
C23 C18 P1 124.57(12) . . ?
C19 C18 P1 116.14(11) . . ?
C20 C19 C18 120.30(16) . . ?
C20 C19 H19A 119.9 . . ?
C18 C19 H19A 119.9 . . ?
C21 C20 C19 119.95(17) . . ?
C21 C20 H20A 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C20 C21 C22 120.51(16) . . ?
C20 C21 H21A 119.7 . . ?
C22 C21 H21A 119.7 . . ?
C21 C22 C23 119.82(17) . . ?
C21 C22 H22A 120.1 . . ?
C23 C22 H22A 120.1 . . ?
C22 C23 C18 120.14(16) . . ?
C22 C23 H23A 119.9 . . ?
C18 C23 H23A 119.9 . . ?

_refine_diff_density_max         0.635
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.110

####################################################################### 
# 
# 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_wl11_18a_2_a
_database_code_depnum_ccdc_archive 'CCDC 1510194'
_audit_update_record             
;
2016-10-16 deposited with the CCDC.
2017-05-15 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         ?
_chemical_formula_sum            'C57 H56 Cu2 I2 N2 P2'
_chemical_formula_weight         1211.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
H H 0.0000 0.0000
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
N N 0.0076 0.0040
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
P P 0.1183 0.1134
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
Cu Cu 0.2913 1.4803
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
I I -0.3071 2.1212
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'

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

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

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

_cell_length_a                   15.1834(7)
_cell_length_b                   21.2369(9)
_cell_length_c                   17.6739(7)
_cell_angle_alpha                90
_cell_angle_beta                 115.349(2)
_cell_angle_gamma                90
_cell_volume                     5150.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9920
_cell_measurement_theta_min      3.107
_cell_measurement_theta_max      33.606

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_F_000             2424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    2.664
_shelx_estimated_absorpt_T_min   0.618
_shelx_estimated_absorpt_T_max   0.901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.757
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_process_details   'SADABS 2014/5 Bruker AXS Madison WI USA'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.7749
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Advanced Light Source station 11.3.1'
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'ω/θ shutterless scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            66494
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.511
_diffrn_reflns_theta_max         33.652
_diffrn_reflns_theta_full        27.706
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15758
_reflns_number_gt                12551
_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 APEX 2'
_computing_cell_refinement       'Bruker SAINT v8.34a'
_computing_data_reduction        'Bruker SAINT v8.34a'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_refine_special_details          
;
 All non-hydrogen atoms were refined anisotropically, except for
 the less than 50% occupied disorder components of the disordered
 toluenes. Hydrogen atoms were placed geometrically except for
 those on the methyl  and found in the difference map for the methyl
 group on the toluene where the hydrogen atoms could neither be
 found nor placed and where therefore omitted from the refinement
 but not the chemical formula. The hydrogen atoms were then constrained
 and refined using a riding model. Geometrical restraints were used to
 model the low occupancy toluene molecule (SHELX SAME instruction).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0165P)²+3.9297P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15758
_refine_ls_number_parameters     651
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_ref         0.0617
_refine_ls_wR_factor_gt          0.0563
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.005
_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 0.42908(2) 0.46826(2) 0.54291(2) 0.01731(5) Uani 1 1 d . . . . .
I1 I 0.56620(2) 0.41137(2) 0.50737(2) 0.01849(3) Uani 1 1 d . . . . .
N1 N 0.47297(12) 0.47836(8) 0.67080(11) 0.0171(3) Uani 1 1 d . . . . .
C1 C 0.50160(17) 0.54696(10) 0.78597(13) 0.0230(5) Uani 1 1 d . . . . .
H1A H 0.5039 0.5890 0.8051 0.028 Uiso 1 1 calc R U . . .
N2 N 0.52186(13) 0.49952(8) 0.84115(11) 0.0180(3) Uani 1 1 d . . . . .
C2 C 0.47754(17) 0.53646(10) 0.70261(13) 0.0219(4) Uani 1 1 d . . . . .
H2A H 0.4636 0.5716 0.6661 0.026 Uiso 1 1 calc R U . . .
C3 C 0.49282(15) 0.43013(10) 0.72545(13) 0.0173(4) Uani 1 1 d . . . . .
C4 C 0.51612(15) 0.44196(10) 0.80963(13) 0.0192(4) Uani 1 1 d . . . . .
H4A H 0.5285 0.4070 0.8464 0.023 Uiso 1 1 calc R U . . .
C5 C 0.49282(17) 0.36430(10) 0.69579(14) 0.0215(4) Uani 1 1 d . . . . .
H5A H 0.4557 0.3629 0.6341 0.026 Uiso 1 1 calc R U . A 1
H5B H 0.4595 0.3365 0.7203 0.026 Uiso 1 1 calc R U . A 1
C6 C 0.5959(2) 0.33968(12) 0.71975(17) 0.0350(6) Uani 0.45 1 d . . P B 1
H6A H 0.6288 0.3690 0.6966 0.042 Uiso 0.45 1 calc R U P B 1
H6B H 0.6318 0.3413 0.7815 0.042 Uiso 0.45 1 calc R U P B 1
C7 C 0.6054(5) 0.2763(3) 0.6928(4) 0.0391(14) Uani 0.45 1 d . . P B 1
H7A H 0.6746 0.2661 0.7119 0.059 Uiso 0.45 1 calc R U P B 1
H7B H 0.5755 0.2461 0.7168 0.059 Uiso 0.45 1 calc R U P B 1
H7C H 0.5725 0.2739 0.6316 0.059 Uiso 0.45 1 calc R U P B 1
C6' C 0.5959(2) 0.33968(12) 0.71975(17) 0.0350(6) Uani 0.55 1 d . . P B 2
H6'1 H 0.5910 0.3005 0.6878 0.042 Uiso 0.55 1 calc R U P B 2
H6'2 H 0.6312 0.3710 0.7016 0.042 Uiso 0.55 1 calc R U P B 2
C7' C 0.6541(4) 0.3265(3) 0.8080(3) 0.0408(12) Uani 0.55 1 d . . P B 2
H7'1 H 0.7184 0.3111 0.8162 0.061 Uiso 0.55 1 calc R U P B 2
H7'2 H 0.6617 0.3652 0.8405 0.061 Uiso 0.55 1 calc R U P B 2
H7'3 H 0.6214 0.2944 0.8267 0.061 Uiso 0.55 1 calc R U P B 2
P1 P 0.28922(4) 0.42371(2) 0.45373(3) 0.01734(10) Uani 1 1 d . . . . .
C8 C 0.27467(17) 0.34160(11) 0.47722(14) 0.0243(5) Uani 1 1 d . . . . .
C9 C 0.34680(19) 0.29931(11) 0.48077(16) 0.0315(5) Uani 1 1 d . . . . .
H9A H 0.3995 0.3138 0.4700 0.038 Uiso 1 1 calc R U . . .
C10 C 0.3424(2) 0.23639(12) 0.49991(19) 0.0423(7) Uani 1 1 d . . . . .
H10A H 0.3914 0.2080 0.5013 0.051 Uiso 1 1 calc R U . . .
C11 C 0.2670(2) 0.21489(13) 0.5169(2) 0.0472(8) Uani 1 1 d . . . . .
H11A H 0.2634 0.1716 0.5289 0.057 Uiso 1 1 calc R U . . .
C12 C 0.1968(2) 0.25641(14) 0.51631(19) 0.0453(7) Uani 1 1 d . . . . .
H12A H 0.1461 0.2419 0.5299 0.054 Uiso 1 1 calc R U . . .
C13 C 0.1999(2) 0.31961(12) 0.49595(16) 0.0328(6) Uani 1 1 d . . . . .
H13A H 0.1507 0.3478 0.4949 0.039 Uiso 1 1 calc R U . . .
C14 C 0.17686(16) 0.46337(10) 0.44021(13) 0.0203(4) Uani 1 1 d . . . . .
C15 C 0.08584(17) 0.44413(12) 0.37964(15) 0.0288(5) Uani 1 1 d . . . . .
H15A H 0.0810 0.4083 0.3458 0.035 Uiso 1 1 calc R U . . .
C16 C 0.00277(19) 0.47727(14) 0.36899(17) 0.0372(6) Uani 1 1 d . . . . .
H16A H -0.0591 0.4635 0.3286 0.045 Uiso 1 1 calc R U . . .
C17 C 0.0090(2) 0.53020(15) 0.41653(19) 0.0423(7) Uani 1 1 d . . . . .
H17A H -0.0482 0.5530 0.4084 0.051 Uiso 1 1 calc R U . . .
C18 C 0.0991(2) 0.54989(14) 0.47616(18) 0.0391(6) Uani 1 1 d . . . . .
H18A H 0.1037 0.5863 0.5090 0.047 Uiso 1 1 calc R U . . .
C19 C 0.18263(17) 0.51637(12) 0.48796(15) 0.0270(5) Uani 1 1 d . . . . .
H19A H 0.2442 0.5299 0.5291 0.032 Uiso 1 1 calc R U . . .
C20 C 0.27242(15) 0.41977(11) 0.34491(13) 0.0211(4) Uani 1 1 d . . . . .
C21 C 0.2395(2) 0.36658(13) 0.29492(16) 0.0403(7) Uani 1 1 d . . . . .
H21A H 0.2269 0.3289 0.3175 0.048 Uiso 1 1 calc R U . . .
C22 C 0.2248(2) 0.36867(16) 0.21129(17) 0.0510(9) Uani 1 1 d . . . . .
H22A H 0.2032 0.3320 0.1774 0.061 Uiso 1 1 calc R U . . .
C23 C 0.2414(2) 0.42305(16) 0.17773(16) 0.0421(7) Uani 1 1 d . . . . .
H23A H 0.2312 0.4241 0.1208 0.051 Uiso 1 1 calc R U . . .
C24 C 0.2729(2) 0.47605(16) 0.22635(15) 0.0410(7) Uani 1 1 d . . . . .
H24A H 0.2836 0.5139 0.2029 0.049 Uiso 1 1 calc R U . . .
C25 C 0.28935(19) 0.47441(13) 0.31022(14) 0.0318(6) Uani 1 1 d . . . . .
H25A H 0.3123 0.5110 0.3439 0.038 Uiso 1 1 calc R U . . .
Cu2 Cu 0.56886(2) 0.51692(2) 0.96705(2) 0.01789(5) Uani 1 1 d . . . . .
I2 I 0.43515(2) 0.59714(2) 0.96990(2) 0.01974(3) Uani 1 1 d . . . . .
P2 P 0.71646(4) 0.55582(3) 1.04806(3) 0.01701(10) Uani 1 1 d . . . . .
C26 C 0.74951(17) 0.63062(10) 1.01567(13) 0.0215(4) Uani 1 1 d . . . . .
C27 C 0.84534(19) 0.65094(12) 1.04182(15) 0.0309(5) Uani 1 1 d . . . . .
H27A H 0.8975 0.6257 1.0792 0.037 Uiso 1 1 calc R U . . .
C28 C 0.8650(2) 0.70780(14) 1.01352(17) 0.0401(7) Uani 1 1 d . . . . .
H28A H 0.9306 0.7212 1.0314 0.048 Uiso 1 1 calc R U . . .
C29 C 0.7897(2) 0.74503(13) 0.95943(17) 0.0414(7) Uani 1 1 d . . . . .
H29A H 0.8035 0.7840 0.9404 0.050 Uiso 1 1 calc R U . . .
C30 C 0.6947(2) 0.72562(12) 0.93319(17) 0.0402(7) Uani 1 1 d . . . . .
H30A H 0.6429 0.7512 0.8962 0.048 Uiso 1 1 calc R U . . .
C31 C 0.67484(19) 0.66844(11) 0.96089(16) 0.0290(5) Uani 1 1 d . . . . .
H31A H 0.6091 0.6550 0.9421 0.035 Uiso 1 1 calc R U . . .
C33 C 0.90838(17) 0.50436(12) 1.13040(15) 0.0283(5) Uani 1 1 d . . . . .
H33A H 0.9170 0.5290 1.1779 0.034 Uiso 1 1 calc R U . . .
C32 C 0.81868(15) 0.50485(10) 1.06032(13) 0.0188(4) Uani 1 1 d . . . . .
C34 C 0.98525(18) 0.46824(13) 1.13150(17) 0.0337(6) Uani 1 1 d . . . . .
H34A H 1.0456 0.4676 1.1800 0.040 Uiso 1 1 calc R U . . .
C35 C 0.97362(18) 0.43306(12) 1.06164(17) 0.0318(5) Uani 1 1 d . . . . .
H35A H 1.0267 0.4095 1.0616 0.038 Uiso 1 1 calc R U . . .
C36 C 0.88475(19) 0.43241(12) 0.99221(16) 0.0303(5) Uani 1 1 d . . . . .
H36A H 0.8765 0.4080 0.9446 0.036 Uiso 1 1 calc R U . . .
C37 C 0.80759(17) 0.46737(10) 0.99200(14) 0.0231(4) Uani 1 1 d . . . . .
H37A H 0.7462 0.4658 0.9446 0.028 Uiso 1 1 calc R U . . .
C38 C 0.73181(15) 0.57034(10) 1.15483(13) 0.0190(4) Uani 1 1 d . . . . .
C39 C 0.72699(18) 0.63057(11) 1.18343(15) 0.0274(5) Uani 1 1 d . . . . .
H39A H 0.7213 0.6660 1.1487 0.033 Uiso 1 1 calc R U . . .
C40 C 0.73055(19) 0.63928(13) 1.26282(16) 0.0334(6) Uani 1 1 d . . . . .
H40A H 0.7272 0.6806 1.2821 0.040 Uiso 1 1 calc R U . . .
C41 C 0.73893(17) 0.58804(13) 1.31346(15) 0.0317(6) Uani 1 1 d . . . . .
H41A H 0.7416 0.5942 1.3676 0.038 Uiso 1 1 calc R U . . .
C42 C 0.74353(17) 0.52768(13) 1.28568(14) 0.0284(5) Uani 1 1 d . . . . .
H42A H 0.7495 0.4925 1.3207 0.034 Uiso 1 1 calc R U . . .
C43 C 0.73939(16) 0.51883(11) 1.20618(14) 0.0237(5) Uani 1 1 d . . . . .
H43A H 0.7417 0.4774 1.1868 0.028 Uiso 1 1 calc R U . . .
C1S C 0.9959(3) 0.6743(2) 1.2716(3) 0.0457(9) Uani 0.8 1 d D . P C 1
H1S H 0.9775 0.6401 1.2963 0.055 Uiso 0.8 1 calc R U P C 1
C2S C 0.9430(3) 0.7310(2) 1.2550(3) 0.0511(10) Uani 0.8 1 d D . P C 1
H2S H 0.8892 0.7346 1.2687 0.061 Uiso 0.8 1 calc R U P C 1
C3S C 0.9681(3) 0.7808(2) 1.2195(3) 0.0531(11) Uani 0.8 1 d D . P C 1
H3S H 0.9319 0.8189 1.2084 0.064 Uiso 0.8 1 calc R U P C 1
C4S C 1.0463(4) 0.7753(3) 1.1997(3) 0.0577(13) Uani 0.8 1 d D . P C 1
H4S H 1.0645 0.8100 1.1755 0.069 Uiso 0.8 1 calc R U P C 1
C5S C 1.0977(3) 0.7202(3) 1.2147(3) 0.0438(10) Uani 0.8 1 d D . P C 1
H5S H 1.1504 0.7170 1.1996 0.053 Uiso 0.8 1 calc R U P C 1
C6S C 1.0744(3) 0.66813(18) 1.2522(2) 0.0402(8) Uani 0.8 1 d D . P C 1
C7S C 1.1332(3) 0.6082(2) 1.2710(3) 0.0587(12) Uani 0.8 1 d D . P C 1
C1S' C 0.9807(13) 0.7045(8) 1.2580(12) 0.047(5) Uiso 0.2 1 d D . P D 2
H1S' H 0.9278 0.7258 1.2618 0.056 Uiso 0.2 1 calc R U P D 2
C2S' C 1.0057(14) 0.6435(8) 1.2873(13) 0.060(6) Uiso 0.2 1 d D . P D 2
H2S' H 0.9671 0.6224 1.3099 0.072 Uiso 0.2 1 calc R U P D 2
C3S' C 1.0843(12) 0.6120(7) 1.2851(10) 0.048(4) Uiso 0.2 1 d D . P D 2
H3S' H 1.1006 0.5713 1.3092 0.058 Uiso 0.2 1 calc R U P D 2
C4S' C 1.1384(14) 0.6379(9) 1.2493(13) 0.062(6) Uiso 0.2 1 d D . P D 2
H4S' H 1.1912 0.6159 1.2462 0.075 Uiso 0.2 1 calc R U P D 2
C5S' C 1.1131(17) 0.6987(9) 1.2171(18) 0.057(8) Uiso 0.2 1 d D . P D 2
H5S' H 1.1488 0.7176 1.1903 0.068 Uiso 0.2 1 calc R U P D 2
C6S' C 1.0365(12) 0.7331(7) 1.2228(10) 0.049(4) Uiso 0.2 1 d D . P D 2
C7S' C 1.012(3) 0.7997(11) 1.193(3) 0.129(16) Uiso 0.2 1 d D . P D 2
C8S C 0.4352(5) 0.2130(3) 0.8516(4) 0.0448(14) Uani 0.63 1 d . . P E 1
H8S H 0.4974 0.2326 0.8754 0.054 Uiso 0.63 1 calc R U P E 1
C9S C 0.3813(6) 0.2110(4) 0.8965(4) 0.062(2) Uani 0.63 1 d . . P E 1
H9S H 0.4067 0.2305 0.9501 0.075 Uiso 0.63 1 calc R U P E 1
C10S C 0.2919(14) 0.1821(9) 0.8677(12) 0.110(6) Uani 0.63 1 d . . P E 1
H10S H 0.2564 0.1801 0.9007 0.132 Uiso 0.63 1 calc R U P E 1
C11S C 0.2561(8) 0.1561(5) 0.7887(7) 0.070(3) Uani 0.63 1 d . . P E 1
H11S H 0.1945 0.1357 0.7667 0.084 Uiso 0.63 1 calc R U P E 1
C12S C 0.3075(6) 0.1590(3) 0.7411(5) 0.057(2) Uani 0.63 1 d . . P E 1
H12S H 0.2795 0.1418 0.6862 0.069 Uiso 0.63 1 calc R U P E 1
C13S C 0.4017(5) 0.1871(3) 0.7715(4) 0.0429(14) Uani 0.63 1 d . . P E 1
C14S C 0.4641(5) 0.1882(3) 0.7235(4) 0.0658(16) Uani 0.63 1 d . . P E 1
C8T C 0.3023(19) 0.1767(11) 0.8541(16) 0.042(3) Uiso 0.37 1 d . . P F 2
H8T H 0.2680 0.1760 0.8882 0.050 Uiso 0.37 1 calc R U P F 2
C9T C 0.2662(13) 0.1520(8) 0.7704(10) 0.036(3) Uiso 0.37 1 d . . P F 2
H9T H 0.2029 0.1338 0.7472 0.043 Uiso 0.37 1 calc R U P F 2
C10T C 0.3169(11) 0.1527(7) 0.7203(8) 0.041(3) Uiso 0.37 1 d . . P F 2
H10T H 0.2885 0.1327 0.6671 0.049 Uiso 0.37 1 calc R U P F 2
C11T C 0.4067(10) 0.1813(6) 0.7451(8) 0.046(3) Uiso 0.37 1 d . . P F 2
H11T H 0.4399 0.1821 0.7101 0.055 Uiso 0.37 1 calc R U P F 2
C12T C 0.4463(11) 0.2089(7) 0.8246(9) 0.052(4) Uiso 0.37 1 d . . P F 2
H12T H 0.5054 0.2320 0.8429 0.062 Uiso 0.37 1 calc R U P F 2
C13T C 0.3984(10) 0.2028(6) 0.8785(9) 0.043(3) Uiso 0.37 1 d . . P F 2
C14T C 0.4493(8) 0.2173(5) 0.9756(7) 0.071(3) Uiso 0.37 1 d . . P F 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.0760(17) . ?
Cu1 P1 2.2411(6) . ?
Cu1 I1 2.7034(3) . ?
Cu1 I1 2.7176(3) 3_666 ?
I1 Cu1 2.7176(3) 3_666 ?
N1 C2 1.345(3) . ?
N1 C3 1.350(3) . ?
C1 N2 1.343(3) . ?
C1 C2 1.376(3) . ?
C1 H1A 0.9500 . ?
N2 C4 1.331(3) . ?
N2 Cu2 2.0585(17) . ?
C2 H2A 0.9500 . ?
C3 C4 1.397(3) . ?
C3 C5 1.493(3) . ?
C4 H4A 0.9500 . ?
C5 C6' 1.528(3) . ?
C5 C6 1.528(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.457(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C6' C7' 1.453(6) . ?
C6' H6'1 0.9900 . ?
C6' H6'2 0.9900 . ?
C7' H7'1 0.9800 . ?
C7' H7'2 0.9800 . ?
C7' H7'3 0.9800 . ?
P1 C14 1.824(2) . ?
P1 C8 1.828(2) . ?
P1 C20 1.831(2) . ?
C8 C13 1.392(3) . ?
C8 C9 1.397(3) . ?
C9 C10 1.387(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.380(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.379(4) . ?
C11 H11A 0.9500 . ?
C12 C13 1.396(4) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 C19 1.387(3) . ?
C14 C15 1.399(3) . ?
C15 C16 1.385(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.382(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.386(4) . ?
C17 H17A 0.9500 . ?
C18 C19 1.391(3) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C20 C25 1.387(3) . ?
C20 C21 1.389(3) . ?
C21 C22 1.398(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.370(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.372(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.394(3) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
Cu2 P2 2.2377(6) . ?
Cu2 I2 2.6673(3) . ?
Cu2 I2 2.6780(3) 3_667 ?
Cu2 Cu2 2.8865(5) 3_667 ?
I2 Cu2 2.6780(3) 3_667 ?
P2 C38 1.826(2) . ?
P2 C32 1.828(2) . ?
P2 C26 1.830(2) . ?
C26 C31 1.388(3) . ?
C26 C27 1.393(3) . ?
C27 C28 1.387(4) . ?
C27 H27A 0.9500 . ?
C28 C29 1.382(4) . ?
C28 H28A 0.9500 . ?
C29 C30 1.376(4) . ?
C29 H29A 0.9500 . ?
C30 C31 1.390(3) . ?
C30 H30A 0.9500 . ?
C31 H31A 0.9500 . ?
C33 C34 1.390(3) . ?
C33 C32 1.394(3) . ?
C33 H33A 0.9500 . ?
C32 C37 1.395(3) . ?
C34 C35 1.388(4) . ?
C34 H34A 0.9500 . ?
C35 C36 1.382(4) . ?
C35 H35A 0.9500 . ?
C36 C37 1.386(3) . ?
C36 H36A 0.9500 . ?
C37 H37A 0.9500 . ?
C38 C39 1.389(3) . ?
C38 C43 1.394(3) . ?
C39 C40 1.393(3) . ?
C39 H39A 0.9500 . ?
C40 C41 1.380(4) . ?
C40 H40A 0.9500 . ?
C41 C42 1.385(4) . ?
C41 H41A 0.9500 . ?
C42 C43 1.392(3) . ?
C42 H42A 0.9500 . ?
C43 H43A 0.9500 . ?
C1S C6S 1.380(5) . ?
C1S C2S 1.406(6) . ?
C1S H1S 0.9500 . ?
C2S C3S 1.365(6) . ?
C2S H2S 0.9500 . ?
C3S C4S 1.379(7) . ?
C3S H3S 0.9500 . ?
C4S C5S 1.368(8) . ?
C4S H4S 0.9500 . ?
C5S C6S 1.410(6) . ?
C5S H5S 0.9500 . ?
C6S C7S 1.509(6) . ?
C1S' C6S' 1.386(15) . ?
C1S' C2S' 1.388(16) . ?
C1S' H1S' 0.9500 . ?
C2S' C3S' 1.384(16) . ?
C2S' H2S' 0.9500 . ?
C3S' C4S' 1.350(16) . ?
C3S' H3S' 0.9500 . ?
C4S' C5S' 1.396(18) . ?
C4S' H4S' 0.9500 . ?
C5S' C6S' 1.414(15) . ?
C5S' H5S' 0.9500 . ?
C6S' C7S' 1.498(17) . ?
C8S C9S 1.364(10) . ?
C8S C13S 1.395(9) . ?
C8S H8S 0.9500 . ?
C9S C10S 1.37(2) . ?
C9S H9S 0.9500 . ?
C10S C11S 1.38(2) . ?
C10S H10S 0.9500 . ?
C11S C12S 1.372(13) . ?
C11S H11S 0.9500 . ?
C12S C13S 1.425(10) . ?
C12S H12S 0.9500 . ?
C13S C14S 1.519(9) . ?
C8T C9T 1.44(3) . ?
C8T C13T 1.44(3) . ?
C8T H8T 0.9500 . ?
C9T C10T 1.401(17) . ?
C9T H9T 0.9500 . ?
C10T C11T 1.38(2) . ?
C10T H10T 0.9500 . ?
C11T C12T 1.399(16) . ?
C11T H11T 0.9500 . ?
C12T C13T 1.430(16) . ?
C12T H12T 0.9500 . ?
C13T C14T 1.582(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 P1 125.11(5) . . ?
N1 Cu1 I1 112.27(5) . . ?
P1 Cu1 I1 103.888(18) . . ?
N1 Cu1 I1 102.57(5) . 3_666 ?
P1 Cu1 I1 108.472(17) . 3_666 ?
I1 Cu1 I1 102.340(9) . 3_666 ?
Cu1 I1 Cu1 77.662(9) . 3_666 ?
C2 N1 C3 116.16(17) . . ?
C2 N1 Cu1 119.01(14) . . ?
C3 N1 Cu1 124.73(14) . . ?
N2 C1 C2 122.0(2) . . ?
N2 C1 H1A 119.0 . . ?
C2 C1 H1A 119.0 . . ?
C4 N2 C1 115.56(18) . . ?
C4 N2 Cu2 123.21(14) . . ?
C1 N2 Cu2 121.06(14) . . ?
N1 C2 C1 122.6(2) . . ?
N1 C2 H2A 118.7 . . ?
C1 C2 H2A 118.7 . . ?
N1 C3 C4 120.17(19) . . ?
N1 C3 C5 119.51(18) . . ?
C4 C3 C5 120.29(19) . . ?
N2 C4 C3 123.54(19) . . ?
N2 C4 H4A 118.2 . . ?
C3 C4 H4A 118.2 . . ?
C3 C5 C6' 112.16(19) . . ?
C3 C5 C6 112.16(19) . . ?
C3 C5 H5A 109.2 . . ?
C6 C5 H5A 109.2 . . ?
C3 C5 H5B 109.2 . . ?
C6 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C7 C6 C5 117.3(3) . . ?
C7 C6 H6A 108.0 . . ?
C5 C6 H6A 108.0 . . ?
C7 C6 H6B 108.0 . . ?
C5 C6 H6B 108.0 . . ?
H6A C6 H6B 107.2 . . ?
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 . . ?
C7' C6' C5 116.3(3) . . ?
C7' C6' H6'1 108.2 . . ?
C5 C6' H6'1 108.2 . . ?
C7' C6' H6'2 108.2 . . ?
C5 C6' H6'2 108.2 . . ?
H6'1 C6' H6'2 107.4 . . ?
C6' C7' H7'1 109.5 . . ?
C6' C7' H7'2 109.5 . . ?
H7'1 C7' H7'2 109.5 . . ?
C6' C7' H7'3 109.5 . . ?
H7'1 C7' H7'3 109.5 . . ?
H7'2 C7' H7'3 109.5 . . ?
C14 P1 C8 105.84(11) . . ?
C14 P1 C20 100.46(10) . . ?
C8 P1 C20 102.65(10) . . ?
C14 P1 Cu1 116.66(7) . . ?
C8 P1 Cu1 114.41(7) . . ?
C20 P1 Cu1 114.96(7) . . ?
C13 C8 C9 118.5(2) . . ?
C13 C8 P1 124.35(19) . . ?
C9 C8 P1 117.06(18) . . ?
C10 C9 C8 120.8(3) . . ?
C10 C9 H9A 119.6 . . ?
C8 C9 H9A 119.6 . . ?
C11 C10 C9 120.2(3) . . ?
C11 C10 H10A 119.9 . . ?
C9 C10 H10A 119.9 . . ?
C12 C11 C10 119.8(2) . . ?
C12 C11 H11A 120.1 . . ?
C10 C11 H11A 120.1 . . ?
C11 C12 C13 120.4(3) . . ?
C11 C12 H12A 119.8 . . ?
C13 C12 H12A 119.8 . . ?
C8 C13 C12 120.3(3) . . ?
C8 C13 H13A 119.8 . . ?
C12 C13 H13A 119.8 . . ?
C19 C14 C15 119.2(2) . . ?
C19 C14 P1 118.89(17) . . ?
C15 C14 P1 121.84(18) . . ?
C16 C15 C14 120.0(2) . . ?
C16 C15 H15A 120.0 . . ?
C14 C15 H15A 120.0 . . ?
C17 C16 C15 120.6(2) . . ?
C17 C16 H16A 119.7 . . ?
C15 C16 H16A 119.7 . . ?
C16 C17 C18 119.8(3) . . ?
C16 C17 H17A 120.1 . . ?
C18 C17 H17A 120.1 . . ?
C17 C18 C19 120.0(3) . . ?
C17 C18 H18A 120.0 . . ?
C19 C18 H18A 120.0 . . ?
C14 C19 C18 120.6(2) . . ?
C14 C19 H19A 119.7 . . ?
C18 C19 H19A 119.7 . . ?
C25 C20 C21 118.9(2) . . ?
C25 C20 P1 117.23(17) . . ?
C21 C20 P1 123.8(2) . . ?
C20 C21 C22 119.8(3) . . ?
C20 C21 H21A 120.1 . . ?
C22 C21 H21A 120.1 . . ?
C23 C22 C21 120.6(3) . . ?
C23 C22 H22A 119.7 . . ?
C21 C22 H22A 119.7 . . ?
C22 C23 C24 120.0(2) . . ?
C22 C23 H23A 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C23 C24 C25 120.1(3) . . ?
C23 C24 H24A 120.0 . . ?
C25 C24 H24A 120.0 . . ?
C20 C25 C24 120.5(2) . . ?
C20 C25 H25A 119.7 . . ?
C24 C25 H25A 119.7 . . ?
N2 Cu2 P2 123.14(5) . . ?
N2 Cu2 I2 102.75(5) . . ?
P2 Cu2 I2 108.296(17) . . ?
N2 Cu2 I2 103.20(5) . 3_667 ?
P2 Cu2 I2 105.231(17) . 3_667 ?
I2 Cu2 I2 114.631(10) . 3_667 ?
N2 Cu2 Cu2 114.56(5) . 3_667 ?
P2 Cu2 Cu2 122.26(2) . 3_667 ?
I2 Cu2 Cu2 57.496(10) . 3_667 ?
I2 Cu2 Cu2 57.135(9) 3_667 3_667 ?
Cu2 I2 Cu2 65.368(10) . 3_667 ?
C38 P2 C32 104.55(10) . . ?
C38 P2 C26 104.24(10) . . ?
C32 P2 C26 102.62(10) . . ?
C38 P2 Cu2 111.93(7) . . ?
C32 P2 Cu2 115.10(7) . . ?
C26 P2 Cu2 117.00(8) . . ?
C31 C26 C27 118.5(2) . . ?
C31 C26 P2 117.96(17) . . ?
C27 C26 P2 123.53(18) . . ?
C28 C27 C26 120.3(3) . . ?
C28 C27 H27A 119.8 . . ?
C26 C27 H27A 119.8 . . ?
C29 C28 C27 120.4(3) . . ?
C29 C28 H28A 119.8 . . ?
C27 C28 H28A 119.8 . . ?
C30 C29 C28 119.9(2) . . ?
C30 C29 H29A 120.0 . . ?
C28 C29 H29A 120.0 . . ?
C29 C30 C31 119.8(3) . . ?
C29 C30 H30A 120.1 . . ?
C31 C30 H30A 120.1 . . ?
C26 C31 C30 121.0(2) . . ?
C26 C31 H31A 119.5 . . ?
C30 C31 H31A 119.5 . . ?
C34 C33 C32 120.8(2) . . ?
C34 C33 H33A 119.6 . . ?
C32 C33 H33A 119.6 . . ?
C33 C32 C37 118.3(2) . . ?
C33 C32 P2 124.52(17) . . ?
C37 C32 P2 116.98(16) . . ?
C35 C34 C33 119.9(2) . . ?
C35 C34 H34A 120.1 . . ?
C33 C34 H34A 120.1 . . ?
C36 C35 C34 120.0(2) . . ?
C36 C35 H35A 120.0 . . ?
C34 C35 H35A 120.0 . . ?
C35 C36 C37 120.0(2) . . ?
C35 C36 H36A 120.0 . . ?
C37 C36 H36A 120.0 . . ?
C36 C37 C32 121.0(2) . . ?
C36 C37 H37A 119.5 . . ?
C32 C37 H37A 119.5 . . ?
C39 C38 C43 119.2(2) . . ?
C39 C38 P2 121.90(17) . . ?
C43 C38 P2 118.60(17) . . ?
C38 C39 C40 120.2(2) . . ?
C38 C39 H39A 119.9 . . ?
C40 C39 H39A 119.9 . . ?
C41 C40 C39 120.1(2) . . ?
C41 C40 H40A 119.9 . . ?
C39 C40 H40A 119.9 . . ?
C40 C41 C42 120.3(2) . . ?
C40 C41 H41A 119.8 . . ?
C42 C41 H41A 119.8 . . ?
C41 C42 C43 119.7(2) . . ?
C41 C42 H42A 120.2 . . ?
C43 C42 H42A 120.2 . . ?
C42 C43 C38 120.4(2) . . ?
C42 C43 H43A 119.8 . . ?
C38 C43 H43A 119.8 . . ?
C6S C1S C2S 120.4(4) . . ?
C6S C1S H1S 119.8 . . ?
C2S C1S H1S 119.8 . . ?
C3S C2S C1S 120.8(4) . . ?
C3S C2S H2S 119.6 . . ?
C1S C2S H2S 119.6 . . ?
C2S C3S C4S 119.5(4) . . ?
C2S C3S H3S 120.3 . . ?
C4S C3S H3S 120.3 . . ?
C5S C4S C3S 120.3(4) . . ?
C5S C4S H4S 119.9 . . ?
C3S C4S H4S 119.9 . . ?
C4S C5S C6S 121.7(4) . . ?
C4S C5S H5S 119.1 . . ?
C6S C5S H5S 119.1 . . ?
C1S C6S C5S 117.3(4) . . ?
C1S C6S C7S 121.2(4) . . ?
C5S C6S C7S 121.5(4) . . ?
C6S' C1S' C2S' 117.1(15) . . ?
C6S' C1S' H1S' 121.4 . . ?
C2S' C1S' H1S' 121.4 . . ?
C3S' C2S' C1S' 122.8(16) . . ?
C3S' C2S' H2S' 118.6 . . ?
C1S' C2S' H2S' 118.6 . . ?
C4S' C3S' C2S' 121.5(15) . . ?
C4S' C3S' H3S' 119.2 . . ?
C2S' C3S' H3S' 119.2 . . ?
C3S' C4S' C5S' 116.8(16) . . ?
C3S' C4S' H4S' 121.6 . . ?
C5S' C4S' H4S' 121.6 . . ?
C4S' C5S' C6S' 122.7(17) . . ?
C4S' C5S' H5S' 118.6 . . ?
C6S' C5S' H5S' 118.6 . . ?
C1S' C6S' C5S' 119.0(14) . . ?
C1S' C6S' C7S' 117.5(17) . . ?
C5S' C6S' C7S' 123.5(18) . . ?
C9S C8S C13S 121.9(6) . . ?
C9S C8S H8S 119.0 . . ?
C13S C8S H8S 119.0 . . ?
C8S C9S C10S 122.8(10) . . ?
C8S C9S H9S 118.6 . . ?
C10S C9S H9S 118.6 . . ?
C9S C10S C11S 117.0(14) . . ?
C9S C10S H10S 121.5 . . ?
C11S C10S H10S 121.5 . . ?
C12S C11S C10S 121.5(12) . . ?
C12S C11S H11S 119.3 . . ?
C10S C11S H11S 119.3 . . ?
C11S C12S C13S 121.9(8) . . ?
C11S C12S H12S 119.0 . . ?
C13S C12S H12S 119.0 . . ?
C8S C13S C12S 114.8(7) . . ?
C8S C13S C14S 121.1(6) . . ?
C12S C13S C14S 124.1(7) . . ?
C9T C8T C13T 109.8(13) . . ?
C9T C8T H8T 125.1 . . ?
C13T C8T H8T 125.1 . . ?
C10T C9T C8T 125.1(16) . . ?
C10T C9T H9T 117.4 . . ?
C8T C9T H9T 117.4 . . ?
C11T C10T C9T 122.6(13) . . ?
C11T C10T H10T 118.7 . . ?
C9T C10T H10T 118.7 . . ?
C10T C11T C12T 116.4(12) . . ?
C10T C11T H11T 121.8 . . ?
C12T C11T H11T 121.8 . . ?
C11T C12T C13T 120.6(13) . . ?
C11T C12T H12T 119.7 . . ?
C13T C12T H12T 119.7 . . ?
C12T C13T C8T 125.0(14) . . ?
C12T C13T C14T 123.6(12) . . ?
C8T C13T C14T 111.1(13) . . ?

_refine_diff_density_max         0.562
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.092

