# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2016

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

data_I
_database_code_depnum_ccdc_archive 'CCDC 1431314'
_audit_update_record             
;
2015-10-15 deposited with the CCDC.
2016-02-05 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ArICOOMe-BIAN
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H18 I2 N2 O4'
_chemical_formula_iupac          ?
_chemical_formula_weight         700.24

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8551(5)
_cell_length_b                   10.0192(6)
_cell_length_c                   14.2431(7)
_cell_angle_alpha                87.110(2)
_cell_angle_beta                 78.367(2)
_cell_angle_gamma                65.0268(19)
_cell_volume                     1247.74(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5155
_cell_measurement_theta_min      2.6297
_cell_measurement_theta_max      28.7265
_cell_measurement_temperature    103.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.864
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             676

_exptl_absorpt_coefficient_mu    2.559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_T_max  0.78

_exptl_special_details           
;
;

_diffrn_ambient_temperature      103.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            24090
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_theta_min         2.46
_diffrn_reflns_theta_max         31.15
_diffrn_reflns_theta_full        31.15
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20

_refine_special_details          
;
;

_reflns_number_total             8056
_reflns_number_gt                6189
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_gt          0.0664
_refine_ls_wR_factor_ref         0.0744
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_refine_ls_number_reflns         8056
_refine_ls_number_parameters     327
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0277P)²+0.1106P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.020
_refine_diff_density_min         -0.742
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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

_computing_data_collection       'APEX2 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2014)'
_computing_publication_material  'APEX2 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.8102(3) 0.2110(3) 0.37179(19) 0.0130(5) Uani d . . . 1 . .
C C2 0.8792(3) 0.2336(3) 0.44952(19) 0.0127(5) Uani d . . . 1 . .
C C3 0.9717(3) 0.3023(3) 0.4558(2) 0.0162(5) Uani d . . . 1 . .
H H3 1.0082 0.3458 0.4016 0.019 Uiso calc U . R 1 . .
C C4 1.0115(3) 0.3064(3) 0.5458(2) 0.0194(6) Uani d . . . 1 . .
H H4 1.0738 0.3554 0.5514 0.023 Uiso calc U . R 1 . .
C C5 0.9634(3) 0.2423(3) 0.6247(2) 0.0187(6) Uani d . . . 1 . .
H H5 0.9917 0.2487 0.6837 0.022 Uiso calc U . R 1 . .
C C6 0.8723(3) 0.1668(3) 0.61962(19) 0.0154(5) Uani d . . . 1 . .
C C7 0.8171(3) 0.0914(3) 0.6929(2) 0.0188(6) Uani d . . . 1 . .
H H7 0.8397 0.0896 0.7548 0.023 Uiso calc U . R 1 . .
C C8 0.7307(3) 0.0203(3) 0.6757(2) 0.0196(6) Uani d . . . 1 . .
H H8 0.6987 -0.0327 0.7259 0.024 Uiso calc U . R 1 . .
C C9 0.6879(3) 0.0234(3) 0.5861(2) 0.0176(6) Uani d . . . 1 . .
H H9 0.6267 -0.0246 0.576 0.021 Uiso calc U . R 1 . .
C C10 0.7379(3) 0.0980(3) 0.51471(19) 0.0138(5) Uani d . . . 1 . .
C C11 0.7199(3) 0.1230(3) 0.41427(19) 0.0130(5) Uani d . . . 1 . .
C C12 0.8307(3) 0.1663(3) 0.53077(19) 0.0126(5) Uani d . . . 1 . .
C C13 0.8864(3) 0.3379(3) 0.24370(18) 0.0122(5) Uani d . . . 1 . .
C C14 0.8297(3) 0.4891(3) 0.26358(19) 0.0135(5) Uani d . . . 1 . .
C C15 0.9025(3) 0.5704(3) 0.21406(19) 0.0144(5) Uani d . . . 1 . .
H H15 0.8636 0.673 0.2287 0.017 Uiso calc U . R 1 . .
C C16 1.0322(3) 0.5035(3) 0.14308(19) 0.0143(5) Uani d . . . 1 . .
C C17 1.0883(3) 0.3531(3) 0.12113(19) 0.0154(5) Uani d . . . 1 . .
H H17 1.1761 0.307 0.072 0.018 Uiso calc U . R 1 . .
C C18 1.0162(3) 0.2715(3) 0.17066(19) 0.0149(5) Uani d . . . 1 . .
H H18 1.0548 0.1692 0.1553 0.018 Uiso calc U . R 1 . .
C C19 1.1069(3) 0.5973(3) 0.0937(2) 0.0175(6) Uani d . . . 1 . .
C C20 1.2927(4) 0.6136(4) -0.0318(3) 0.0307(8) Uani d . . . 1 . .
H H20A 1.2177 0.7061 -0.0513 0.046 Uiso calc U . R 1 . .
H H20B 1.3655 0.5574 -0.0887 0.046 Uiso calc U . R 1 . .
H H20C 1.3476 0.6353 0.0112 0.046 Uiso calc U . R 1 . .
C C21 0.6328(3) 0.0972(3) 0.27655(19) 0.0140(5) Uani d . . . 1 . .
C C22 0.5053(3) 0.2053(3) 0.2460(2) 0.0152(5) Uani d . . . 1 . .
C C23 0.4934(3) 0.2089(3) 0.15097(19) 0.0138(5) Uani d . . . 1 . .
H H23 0.4069 0.2832 0.1309 0.017 Uiso calc U . R 1 . .
C C24 0.6071(3) 0.1042(3) 0.08425(19) 0.0142(5) Uani d . . . 1 . .
C C25 0.7357(3) -0.0020(3) 0.1137(2) 0.0169(6) Uani d . . . 1 . .
H H25 0.8151 -0.0719 0.0681 0.02 Uiso calc U . R 1 . .
C C26 0.7479(3) -0.0059(3) 0.2082(2) 0.0157(5) Uani d . . . 1 . .
H H26 0.8355 -0.0795 0.2275 0.019 Uiso calc U . R 1 . .
C C27 0.5976(3) 0.1060(3) -0.0184(2) 0.0168(6) Uani d . . . 1 . .
C C28 0.4565(4) 0.2381(4) -0.1342(2) 0.0234(7) Uani d . . . 1 . .
H H28A 0.536 0.2653 -0.1706 0.035 Uiso calc U . R 1 . .
H H28B 0.3557 0.3155 -0.1383 0.035 Uiso calc U . R 1 . .
H H28C 0.4675 0.145 -0.161 0.035 Uiso calc U . R 1 . .
I I1 0.63221(2) 0.60133(2) 0.36765(2) 0.01921(5) Uani d . . . 1 . .
I I2 0.33799(2) 0.37283(2) 0.34153(2) 0.02089(6) Uani d . . . 1 . .
N N1 0.8099(3) 0.2526(2) 0.28606(16) 0.0140(5) Uani d . . . 1 . .
N N2 0.6386(3) 0.0809(3) 0.37449(16) 0.0165(5) Uani d . . . 1 . .
O O1 1.0732(3) 0.7220(2) 0.12031(16) 0.0260(5) Uani d . . . 1 . .
O O2 1.2149(2) 0.5281(2) 0.01765(16) 0.0237(5) Uani d . . . 1 . .
O O3 0.6895(3) 0.0188(2) -0.07920(15) 0.0261(5) Uani d . . . 1 . .
O O4 0.4714(2) 0.2209(2) -0.03552(14) 0.0221(5) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.270(3) ?
C1 C2 . 1.482(3) ?
C1 C11 . 1.526(4) ?
C2 C3 . 1.372(4) ?
C2 C12 . 1.412(4) ?
C3 C4 . 1.422(4) ?
C4 C5 . 1.366(4) ?
C5 C6 . 1.411(4) ?
C6 C12 . 1.408(3) ?
C6 C7 . 1.412(4) ?
C7 C8 . 1.380(4) ?
C8 C9 . 1.418(4) ?
C9 C10 . 1.367(4) ?
C10 C12 . 1.408(4) ?
C10 C11 . 1.473(3) ?
C11 N2 . 1.278(3) ?
C13 C14 . 1.397(4) ?
C13 N1 . 1.404(3) ?
C13 C18 . 1.406(4) ?
C14 C15 . 1.381(4) ?
C14 I1 . 2.099(3) ?
C15 C16 . 1.388(4) ?
C16 C17 . 1.396(4) ?
C16 C19 . 1.492(4) ?
C17 C18 . 1.379(4) ?
C19 O1 . 1.209(3) ?
C19 O2 . 1.332(4) ?
C20 O2 . 1.447(4) ?
C21 C22 . 1.402(4) ?
C21 C26 . 1.403(4) ?
C21 N2 . 1.406(3) ?
C22 C23 . 1.379(4) ?
C22 I2 . 2.092(3) ?
C23 C24 . 1.392(4) ?
C24 C25 . 1.394(4) ?
C24 C27 . 1.482(4) ?
C25 C26 . 1.373(4) ?
C27 O3 . 1.194(3) ?
C27 O4 . 1.349(3) ?
C28 O4 . 1.436(3) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 C2 . . 133.6(3) ?
N1 C1 C11 . . 120.1(2) ?
C2 C1 C11 . . 106.2(2) ?
C3 C2 C12 . . 119.5(2) ?
C3 C2 C1 . . 134.1(3) ?
C12 C2 C1 . . 106.4(2) ?
C2 C3 C4 . . 118.1(3) ?
C5 C4 C3 . . 122.4(3) ?
C4 C5 C6 . . 120.9(3) ?
C12 C6 C5 . . 116.3(3) ?
C12 C6 C7 . . 115.7(3) ?
C5 C6 C7 . . 128.0(3) ?
C8 C7 C6 . . 120.9(2) ?
C7 C8 C9 . . 122.4(3) ?
C10 C9 C8 . . 117.6(3) ?
C9 C10 C12 . . 120.2(2) ?
C9 C10 C11 . . 133.2(3) ?
C12 C10 C11 . . 106.6(2) ?
N2 C11 C10 . . 124.6(2) ?
N2 C11 C1 . . 128.6(2) ?
C10 C11 C1 . . 106.8(2) ?
C6 C12 C10 . . 123.1(3) ?
C6 C12 C2 . . 122.8(3) ?
C10 C12 C2 . . 114.0(2) ?
C14 C13 N1 . . 122.7(3) ?
C14 C13 C18 . . 118.6(3) ?
N1 C13 C18 . . 118.3(2) ?
C15 C14 C13 . . 120.5(3) ?
C15 C14 I1 . . 117.6(2) ?
C13 C14 I1 . . 121.9(2) ?
C14 C15 C16 . . 120.5(3) ?
C15 C16 C17 . . 119.6(3) ?
C15 C16 C19 . . 117.7(2) ?
C17 C16 C19 . . 122.6(3) ?
C18 C17 C16 . . 120.0(3) ?
C17 C18 C13 . . 120.7(3) ?
O1 C19 O2 . . 123.9(3) ?
O1 C19 C16 . . 123.5(3) ?
O2 C19 C16 . . 112.6(2) ?
C22 C21 C26 . . 118.5(2) ?
C22 C21 N2 . . 121.2(3) ?
C26 C21 N2 . . 120.0(2) ?
C23 C22 C21 . . 120.5(3) ?
C23 C22 I2 . . 118.79(19) ?
C21 C22 I2 . . 120.6(2) ?
C22 C23 C24 . . 120.4(2) ?
C23 C24 C25 . . 119.4(2) ?
C23 C24 C27 . . 121.6(2) ?
C25 C24 C27 . . 119.0(3) ?
C26 C25 C24 . . 120.3(3) ?
C25 C26 C21 . . 120.9(2) ?
O3 C27 O4 . . 123.5(3) ?
O3 C27 C24 . . 125.2(3) ?
O4 C27 C24 . . 111.3(2) ?
C1 N1 C13 . . 123.0(2) ?
C11 N2 C21 . . 123.0(2) ?
C19 O2 C20 . . 114.7(2) ?
C27 O4 C28 . . 115.7(2) ?



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1431315'
_audit_update_record             
;
2015-10-15 deposited with the CCDC.
2016-02-05 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            '[ArICOOMe-BIAN]2Cu(PF6)'
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H40 Cl4 Cu F6 I4 N4 O8 P'
_chemical_formula_iupac          ?
_chemical_formula_weight         1778.85

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.844(4)
_cell_length_b                   13.707(5)
_cell_length_c                   20.634(8)
_cell_angle_alpha                94.692(7)
_cell_angle_beta                 97.346(7)
_cell_angle_gamma                113.076(5)
_cell_volume                     3024.4(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8822
_cell_measurement_theta_min      3.1508
_cell_measurement_theta_max      21.1358
_cell_measurement_temperature    103.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_crystal_density_diffrn    1.953
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1716

_exptl_absorpt_coefficient_mu    2.682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'twinabs (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_T_max  0.81

_exptl_special_details           
;
;

_diffrn_ambient_temperature      103.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            16485
_diffrn_reflns_av_R_equivalents  0.0898
_diffrn_reflns_av_unetI/netI     0.1229
_diffrn_reflns_theta_min         1.01
_diffrn_reflns_theta_max         29.34
_diffrn_reflns_theta_full        29.34
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       28

_refine_special_details          'Refined as a 2-component twin.'

_reflns_number_total             16485
_reflns_number_gt                9570
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1677
_refine_ls_R_factor_gt           0.0865
_refine_ls_wR_factor_gt          0.1658
_refine_ls_wR_factor_ref         0.2071
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.075
_refine_ls_number_reflns         16485
_refine_ls_number_parameters     808
_refine_ls_number_restraints     82
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0624P)²+24.7871P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.540
_refine_diff_density_min         -1.644
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2014)'
_computing_publication_material  'APEX2 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.56248(15) 0.75037(11) 0.26529(7) 0.0463(4) Uani d . . . 1.0 . .
C C1 0.7082(10) 0.8703(8) 0.3857(5) 0.031(3) Uani d . . . 1.0 . .
C C2 0.7764(11) 0.9496(9) 0.4441(5) 0.034(3) Uani d . . . 1.0 . .
C C3 0.8102(12) 1.0590(8) 0.4602(6) 0.038(3) Uani d . . . 1.0 . .
H H3 0.7904 1.0996 0.429 0.045 Uiso calc U . R 1.0 . .
C C4 0.8748(14) 1.1073(10) 0.5245(6) 0.052(4) Uani d . . . 1.0 . .
H H4 0.8958 1.1814 0.5368 0.062 Uiso calc U . R 1.0 . .
C C5 0.9089(13) 1.0514(10) 0.5701(6) 0.048(3) Uani d . . . 1.0 . .
H H5 0.954 1.0879 0.6126 0.057 Uiso calc U . R 1.0 . .
C C6 0.8781(12) 0.9422(9) 0.5548(6) 0.041(3) Uani d . . . 1.0 . .
C C7 0.9005(12) 0.8720(10) 0.5975(6) 0.044(3) Uani d . . . 1.0 . .
H H7 0.9451 0.9001 0.6412 0.053 Uiso calc U . R 1.0 . .
C C8 0.8583(11) 0.7652(9) 0.5760(5) 0.036(3) Uani d . . . 1.0 . .
H H8 0.8752 0.7209 0.6055 0.043 Uiso calc U . R 1.0 . .
C C9 0.7920(11) 0.7181(9) 0.5133(6) 0.034(3) Uani d . . . 1.0 . .
H H9 0.7637 0.6431 0.5005 0.041 Uiso calc U . R 1.0 . .
C C10 0.7675(10) 0.7806(8) 0.4698(5) 0.030(2) Uani d . . . 1.0 . .
C C11 0.6985(10) 0.7615(8) 0.4018(5) 0.032(2) Uani d . . . 1.0 . .
C C12 0.8113(11) 0.8931(8) 0.4922(5) 0.035(3) Uani d . . . 1.0 . .
C C13 0.6633(10) 0.9756(7) 0.3112(5) 0.028(2) Uani d . . . 1.0 . .
C C14 0.5588(10) 0.9985(8) 0.3002(5) 0.028(2) Uani d . . . 1.0 . .
C C15 0.5678(9) 1.0932(8) 0.2789(4) 0.023(2) Uani d . . . 1.0 . .
H H15 0.4962 1.1088 0.2711 0.028 Uiso calc U . R 1.0 . .
C C16 0.6836(9) 1.1666(7) 0.2690(5) 0.024(2) Uani d . . . 1.0 . .
C C17 0.6918(10) 1.2694(8) 0.2450(5) 0.028(2) Uani d . . . 1.0 . .
C C18 0.8203(12) 1.4308(9) 0.2148(8) 0.053(4) Uani d . . . 1.0 . .
H H18A 0.7919 1.4173 0.1669 0.08 Uiso calc U . R 1.0 . .
H H18B 0.9084 1.4804 0.225 0.08 Uiso calc U . R 1.0 . .
H H18C 0.7709 1.4624 0.2363 0.08 Uiso calc U . R 1.0 . .
C C19 0.7869(10) 1.1437(8) 0.2786(5) 0.028(2) Uani d . . . 1.0 . .
H H19 0.8649 1.1931 0.2709 0.034 Uiso calc U . R 1.0 . .
C C20 0.7759(10) 1.0478(8) 0.2996(5) 0.031(3) Uani d . . . 1.0 . .
H H20 0.8469 1.0313 0.3062 0.037 Uiso calc U . R 1.0 . .
C C21 0.6255(11) 0.5789(8) 0.3775(5) 0.034(3) Uani d . . . 1.0 . .
C C22 0.5158(11) 0.5090(8) 0.3962(5) 0.036(3) Uani d . . . 1.0 . .
C C23 0.5076(12) 0.4076(8) 0.4116(5) 0.036(3) Uani d . . . 1.0 . .
H H23 0.4343 0.3599 0.425 0.043 Uiso calc U . R 1.0 . .
C C24 0.6037(11) 0.3783(9) 0.4074(5) 0.034(3) Uani d . . . 1.0 . .
C C25 0.6020(12) 0.2750(9) 0.4287(5) 0.037(3) Uani d . . . 1.0 . .
C C26 0.4896(15) 0.1170(9) 0.4677(7) 0.053(4) Uani d . . . 1.0 . .
H H26A 0.5228 0.0795 0.438 0.079 Uiso calc U . R 1.0 . .
H H26B 0.4036 0.07 0.4702 0.079 Uiso calc U . R 1.0 . .
H H26C 0.5408 0.1362 0.5118 0.079 Uiso calc U . R 1.0 . .
C C27 0.7121(12) 0.4470(9) 0.3871(6) 0.039(3) Uani d . . . 1.0 . .
H H27 0.7796 0.4267 0.3843 0.047 Uiso calc U . R 1.0 . .
C C28 0.7191(11) 0.5467(9) 0.3711(5) 0.034(3) Uani d . . . 1.0 . .
H H28 0.7906 0.5926 0.3554 0.04 Uiso calc U . R 1.0 . .
C C29 0.4622(10) 0.6492(7) 0.1338(5) 0.024(2) Uani d . . . 1.0 . .
C C30 0.4018(10) 0.5746(8) 0.0729(5) 0.028(2) Uani d . . . 1.0 . .
C C31 0.3183(10) 0.4682(8) 0.0578(5) 0.032(2) Uani d . . . 1.0 . .
H H31 0.2866 0.4286 0.092 0.038 Uiso calc U . R 1.0 . .
C C32 0.2808(10) 0.4192(8) -0.0086(5) 0.031(2) Uani d . . . 1.0 . .
H H32 0.2224 0.3466 -0.019 0.038 Uiso calc U . R 1.0 . .
C C33 0.3268(11) 0.4739(8) -0.0582(5) 0.031(2) Uani d . . . 1.0 . .
H H33 0.3009 0.4387 -0.1025 0.037 Uiso calc U . R 1.0 . .
C C34 0.4127(10) 0.5826(8) -0.0445(5) 0.029(2) Uani d . . . 1.0 . .
C C35 0.4661(11) 0.6487(9) -0.0924(6) 0.035(3) Uani d . . . 1.0 . .
H H35 0.4443 0.6206 -0.138 0.043 Uiso calc U . R 1.0 . .
C C36 0.5483(12) 0.7523(9) -0.0717(5) 0.035(3) Uani d . . . 1.0 . .
H H36 0.5844 0.7948 -0.1038 0.041 Uiso calc U . R 1.0 . .
C C37 0.5820(11) 0.7987(8) -0.0058(6) 0.033(3) Uani d . . . 1.0 . .
H H37 0.639 0.8715 0.0065 0.04 Uiso calc U . R 1.0 . .
C C38 0.5312(10) 0.7370(8) 0.0416(5) 0.027(2) Uani d . . . 1.0 . .
C C39 0.5410(9) 0.7570(8) 0.1131(5) 0.027(2) Uani d . . . 1.0 . .
C C40 0.4473(10) 0.6303(7) 0.0205(5) 0.025(2) Uani d . . . 1.0 . .
C C41 0.3903(9) 0.5376(7) 0.2107(4) 0.020(2) Uani d . . . 1.0 . .
C C42 0.2611(9) 0.5020(7) 0.2115(5) 0.021(2) Uani d . . . 1.0 . .
C C43 0.1951(10) 0.3993(7) 0.2252(5) 0.026(2) Uani d . . . 1.0 . .
H H43 0.1088 0.3758 0.227 0.031 Uiso calc U . R 1.0 . .
C C44 0.2547(9) 0.3302(7) 0.2364(5) 0.024(2) Uani d . . . 1.0 . .
C C45 0.1813(10) 0.2197(8) 0.2451(5) 0.029(2) Uani d . . . 1.0 . .
C C46 0.1761(14) 0.0466(9) 0.2430(8) 0.060(4) Uani d . . . 1.0 . .
H H46A 0.1712 0.039 0.2895 0.09 Uiso calc U . R 1.0 . .
H H46B 0.2204 0.0054 0.2263 0.09 Uiso calc U . R 1.0 . .
H H46C 0.0917 0.0196 0.2172 0.09 Uiso calc U . R 1.0 . .
C C47 0.3838(9) 0.3690(7) 0.2375(4) 0.023(2) Uani d . . . 1.0 . .
H H47 0.4255 0.3235 0.2462 0.027 Uiso calc U . R 1.0 . .
C C48 0.4513(10) 0.4728(7) 0.2262(5) 0.024(2) Uani d . . . 1.0 . .
H H48 0.5391 0.499 0.229 0.028 Uiso calc U . R 1.0 . .
C C49 0.6681(9) 0.9396(7) 0.1359(5) 0.023(2) Uani d . . . 1.0 . .
C C50 0.6076(10) 1.0027(8) 0.1127(5) 0.023(2) Uani d . . . 1.0 . .
C C51 0.6766(10) 1.1028(7) 0.0952(5) 0.028(2) Uani d . . . 1.0 . .
H H51 0.636 1.146 0.0795 0.033 Uiso calc U . R 1.0 . .
C C52 0.8053(10) 1.1383(8) 0.1011(5) 0.028(2) Uani d . . . 1.0 . .
C C53 0.8835(10) 1.2429(7) 0.0821(5) 0.028(2) Uani d . . . 1.0 . .
C C54 0.8877(11) 1.3943(9) 0.0352(6) 0.038(3) Uani d . . . 1.0 . .
H H54A 0.9439 1.446 0.073 0.057 Uiso calc U . R 1.0 . .
H H54B 0.8314 1.4233 0.0138 0.057 Uiso calc U . R 1.0 . .
H H54C 0.9367 1.3807 0.0035 0.057 Uiso calc U . R 1.0 . .
C C55 0.8642(11) 1.0746(8) 0.1248(5) 0.032(3) Uani d . . . 1.0 . .
H H55 0.9518 1.0981 0.1278 0.039 Uiso calc U . R 1.0 . .
C C56 0.7945(10) 0.9762(8) 0.1441(5) 0.028(2) Uani d . . . 1.0 . .
H H56 0.8352 0.935 0.1628 0.034 Uiso calc U . R 1.0 . .
C C57 0.0255(15) 0.8825(12) 0.0558(9) 0.068(4) Uani d . . . 1.0 . .
H H57A -0.0428 0.8764 0.0805 0.081 Uiso calc U . R 1.0 . .
H H57B -0.0118 0.8559 0.0087 0.081 Uiso calc U . R 1.0 . .
Cl Cl1 0.1306(4) 1.0201(4) 0.0641(3) 0.0785(13) Uani d . . . 1.0 . .
Cl Cl2 0.0975(4) 0.8039(4) 0.0846(2) 0.0761(12) Uani d . . . 1.0 . .
C C58 0.045(4) 0.5662(18) 0.4718(11) 0.086(4) Uani d U P D 0.541(6) A -1
H H58A -0.0322 0.573 0.4801 0.103 Uiso calc U P R 0.541(6) A -1
H H58B 0.1144 0.6126 0.5074 0.103 Uiso calc U P R 0.541(6) A -1
Cl Cl3 0.0260(9) 0.4285(8) 0.4684(5) 0.090(3) Uani d U P D 0.541(6) A -1
Cl Cl4 0.0788(9) 0.6032(7) 0.3924(5) 0.080(2) Uani d U P D 0.541(6) A -1
C C58A 0.033(3) 0.5819(15) 0.349(2) 0.088(4) Uani d U P D 0.459(6) A -2
H H58C -0.0385 0.5939 0.3624 0.105 Uiso calc U P R 0.459(6) A -2
H H58D 0.0344 0.5894 0.3022 0.105 Uiso calc U P R 0.459(6) A -2
Cl Cl3A 0.0241(9) 0.4493(8) 0.3649(5) 0.079(3) Uani d U P D 0.459(6) A -2
Cl Cl4A 0.1805(11) 0.6765(9) 0.4012(6) 0.091(3) Uani d U P D 0.459(6) A -2
F F1 0.8550(11) 0.7719(8) 0.1626(5) 0.082(3) Uani d . . . 1.0 . .
F F2 1.0330(10) 0.8264(7) 0.2362(6) 0.102(4) Uani d . . . 1.0 . .
F F3 0.9307(8) 0.7215(7) 0.3046(5) 0.080(3) Uani d . . . 1.0 . .
F F4 0.9211(7) 0.6539(6) 0.1995(5) 0.062(2) Uani d . . . 1.0 . .
F F5 0.7525(7) 0.6681(8) 0.2323(4) 0.067(2) Uani d . . . 1.0 . .
F F6 0.8715(12) 0.8434(8) 0.2668(5) 0.092(3) Uani d . . . 1.0 . .
I I1 0.38627(8) 0.88698(6) 0.31298(4) 0.0451(2) Uani d . . . 1.0 . .
I I2 0.36919(8) 0.55437(6) 0.40085(4) 0.0404(2) Uani d . . . 1.0 . .
I I3 0.17062(7) 0.60269(6) 0.19226(4) 0.0390(2) Uani d . . . 1.0 . .
I I4 0.41403(7) 0.95013(6) 0.10253(4) 0.03245(18) Uani d . . . 1.0 . .
N N1 0.6515(9) 0.8739(8) 0.3301(5) 0.040(2) Uani d . . . 1.0 . .
N N2 0.6333(10) 0.6790(7) 0.3604(5) 0.038(2) Uani d . . . 1.0 . .
N N3 0.4602(9) 0.6409(6) 0.1953(4) 0.029(2) Uani d . . . 1.0 . .
N N4 0.5986(8) 0.8394(6) 0.1565(4) 0.0277(19) Uani d . . . 1.0 . .
O O1 0.8154(7) 1.2947(6) 0.0579(4) 0.038(2) Uani d . . . 1.0 . .
O O2 0.9957(8) 1.2751(6) 0.0871(4) 0.046(2) Uani d . . . 1.0 . .
O O3 0.0762(7) 0.1884(6) 0.2564(4) 0.0345(18) Uani d . . . 1.0 . .
O O4 0.2425(8) 0.1586(6) 0.2371(5) 0.048(2) Uani d . . . 1.0 . .
O O5 0.6025(7) 1.2918(6) 0.2338(4) 0.0379(19) Uani d . . . 1.0 . .
O O6 0.8052(7) 1.3316(6) 0.2385(5) 0.042(2) Uani d . . . 1.0 . .
O O7 0.4921(8) 0.2133(6) 0.4425(4) 0.0377(19) Uani d . . . 1.0 . .
O O8 0.6924(9) 0.2552(7) 0.4340(5) 0.051(2) Uani d . . . 1.0 . .
P P1 0.8907(3) 0.7463(2) 0.23472(17) 0.0426(8) Uani d . . . 1.0 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N3 . 1.892(8) ?
Cu1 N1 . 1.907(10) ?
Cu1 N2 . 2.460(9) ?
C1 N1 . 1.268(14) ?
C1 C2 . 1.461(15) ?
C1 C11 . 1.518(14) ?
C2 C3 . 1.390(15) ?
C2 C12 . 1.423(15) ?
C3 C4 . 1.407(17) ?
C4 C5 . 1.379(18) ?
C5 C6 . 1.392(17) ?
C6 C12 . 1.389(16) ?
C6 C7 . 1.433(16) ?
C7 C8 . 1.361(16) ?
C8 C9 . 1.384(16) ?
C9 C10 . 1.370(15) ?
C10 C12 . 1.433(15) ?
C10 C11 . 1.477(15) ?
C11 N2 . 1.262(13) ?
C13 C20 . 1.379(14) ?
C13 C14 . 1.387(16) ?
C13 N1 . 1.438(12) ?
C14 C15 . 1.373(13) ?
C14 I1 . 2.083(10) ?
C15 C16 . 1.400(13) ?
C16 C19 . 1.372(15) ?
C16 C17 . 1.503(14) ?
C17 O5 . 1.212(13) ?
C17 O6 . 1.310(12) ?
C18 O6 . 1.436(12) ?
C19 C20 . 1.380(13) ?
C21 C28 . 1.361(17) ?
C21 C22 . 1.403(15) ?
C21 N2 . 1.414(14) ?
C22 C23 . 1.421(15) ?
C22 I2 . 2.072(13) ?
C23 C24 . 1.358(18) ?
C24 C27 . 1.402(16) ?
C24 C25 . 1.509(16) ?
C25 O8 . 1.198(15) ?
C25 O7 . 1.328(14) ?
C26 O7 . 1.449(12) ?
C27 C28 . 1.406(16) ?
C29 N3 . 1.287(13) ?
C29 C30 . 1.457(14) ?
C29 C39 . 1.536(13) ?
C30 C31 . 1.385(14) ?
C30 C40 . 1.415(13) ?
C31 C32 . 1.410(15) ?
C32 C33 . 1.361(15) ?
C33 C34 . 1.416(14) ?
C34 C40 . 1.378(15) ?
C34 C35 . 1.434(15) ?
C35 C36 . 1.363(16) ?
C36 C37 . 1.390(16) ?
C37 C38 . 1.385(14) ?
C38 C40 . 1.400(14) ?
C38 C39 . 1.460(14) ?
C39 N4 . 1.272(13) ?
C41 C48 . 1.380(14) ?
C41 C42 . 1.414(14) ?
C41 N3 . 1.418(11) ?
C42 C43 . 1.390(12) ?
C42 I3 . 2.086(9) ?
C43 C44 . 1.403(14) ?
C44 C47 . 1.405(14) ?
C44 C45 . 1.461(13) ?
C45 O3 . 1.208(13) ?
C45 O4 . 1.319(14) ?
C46 O4 . 1.449(12) ?
C47 C48 . 1.389(12) ?
C49 C56 . 1.362(14) ?
C49 C50 . 1.398(14) ?
C49 N4 . 1.429(11) ?
C50 C51 . 1.399(13) ?
C50 I4 . 2.092(11) ?
C51 C52 . 1.392(15) ?
C52 C55 . 1.395(15) ?
C52 C53 . 1.487(13) ?
C53 O2 . 1.212(13) ?
C53 O1 . 1.345(13) ?
C54 O1 . 1.451(12) ?
C55 C56 . 1.399(13) ?
C57 Cl2 . 1.714(17) ?
C57 Cl1 . 1.785(16) ?
C58 Cl4 . 1.803(18) ?
C58 Cl3 . 1.804(18) ?
C58A Cl3A . 1.835(19) ?
C58A Cl4A . 1.841(19) ?
F1 P1 . 1.599(9) ?
F2 P1 . 1.607(10) ?
F3 P1 . 1.565(9) ?
F4 P1 . 1.593(8) ?
F5 P1 . 1.557(8) ?
F6 P1 . 1.547(9) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N3 Cu1 N1 . . 170.7(4) ?
N3 Cu1 N2 . . 112.4(3) ?
N1 Cu1 N2 . . 76.1(4) ?
N1 C1 C2 . . 133.8(11) ?
N1 C1 C11 . . 117.8(9) ?
C2 C1 C11 . . 108.1(9) ?
C3 C2 C12 . . 118.9(10) ?
C3 C2 C1 . . 135.0(11) ?
C12 C2 C1 . . 106.1(9) ?
C2 C3 C4 . . 117.6(10) ?
C5 C4 C3 . . 122.7(11) ?
C4 C5 C6 . . 120.8(12) ?
C12 C6 C5 . . 117.0(11) ?
C12 C6 C7 . . 115.2(10) ?
C5 C6 C7 . . 127.7(11) ?
C8 C7 C6 . . 120.6(11) ?
C7 C8 C9 . . 123.1(10) ?
C10 C9 C8 . . 119.4(10) ?
C9 C10 C12 . . 117.8(10) ?
C9 C10 C11 . . 135.7(10) ?
C12 C10 C11 . . 106.5(9) ?
N2 C11 C10 . . 134.6(10) ?
N2 C11 C1 . . 119.2(10) ?
C10 C11 C1 . . 106.1(9) ?
C6 C12 C2 . . 123.0(10) ?
C6 C12 C10 . . 123.9(10) ?
C2 C12 C10 . . 113.1(10) ?
C20 C13 C14 . . 119.6(9) ?
C20 C13 N1 . . 120.5(10) ?
C14 C13 N1 . . 119.8(9) ?
C15 C14 C13 . . 120.3(9) ?
C15 C14 I1 . . 119.6(8) ?
C13 C14 I1 . . 120.0(7) ?
C14 C15 C16 . . 119.2(10) ?
C19 C16 C15 . . 120.8(9) ?
C19 C16 C17 . . 120.5(9) ?
C15 C16 C17 . . 118.6(9) ?
O5 C17 O6 . . 124.3(10) ?
O5 C17 C16 . . 123.0(9) ?
O6 C17 C16 . . 112.7(9) ?
C16 C19 C20 . . 119.1(10) ?
C13 C20 C19 . . 121.0(11) ?
C28 C21 C22 . . 119.8(11) ?
C28 C21 N2 . . 120.7(10) ?
C22 C21 N2 . . 119.3(12) ?
C21 C22 C23 . . 119.0(12) ?
C21 C22 I2 . . 119.9(8) ?
C23 C22 I2 . . 121.1(9) ?
C24 C23 C22 . . 120.4(11) ?
C23 C24 C27 . . 120.7(11) ?
C23 C24 C25 . . 121.6(10) ?
C27 C24 C25 . . 117.6(11) ?
O8 C25 O7 . . 125.4(11) ?
O8 C25 C24 . . 122.3(11) ?
O7 C25 C24 . . 112.2(11) ?
C24 C27 C28 . . 118.6(12) ?
C21 C28 C27 . . 121.4(11) ?
N3 C29 C30 . . 133.8(9) ?
N3 C29 C39 . . 120.0(9) ?
C30 C29 C39 . . 106.2(8) ?
C31 C30 C40 . . 118.4(10) ?
C31 C30 C29 . . 134.7(9) ?
C40 C30 C29 . . 106.9(9) ?
C30 C31 C32 . . 119.4(10) ?
C33 C32 C31 . . 121.3(10) ?
C32 C33 C34 . . 120.7(10) ?
C40 C34 C33 . . 117.6(9) ?
C40 C34 C35 . . 116.6(9) ?
C33 C34 C35 . . 125.8(10) ?
C36 C35 C34 . . 119.2(11) ?
C35 C36 C37 . . 123.2(10) ?
C38 C37 C36 . . 118.9(10) ?
C37 C38 C40 . . 118.0(10) ?
C37 C38 C39 . . 134.7(10) ?
C40 C38 C39 . . 107.2(9) ?
N4 C39 C38 . . 133.9(9) ?
N4 C39 C29 . . 119.9(9) ?
C38 C39 C29 . . 106.1(8) ?
C34 C40 C38 . . 124.1(9) ?
C34 C40 C30 . . 122.6(9) ?
C38 C40 C30 . . 113.3(9) ?
C48 C41 C42 . . 120.4(8) ?
C48 C41 N3 . . 118.6(9) ?
C42 C41 N3 . . 121.0(9) ?
C43 C42 C41 . . 119.4(9) ?
C43 C42 I3 . . 120.3(7) ?
C41 C42 I3 . . 120.3(6) ?
C42 C43 C44 . . 120.6(9) ?
C43 C44 C47 . . 118.7(8) ?
C43 C44 C45 . . 119.6(9) ?
C47 C44 C45 . . 121.7(9) ?
O3 C45 O4 . . 124.7(9) ?
O3 C45 C44 . . 123.6(10) ?
O4 C45 C44 . . 111.7(9) ?
C48 C47 C44 . . 121.0(9) ?
C41 C48 C47 . . 119.8(9) ?
C56 C49 C50 . . 120.6(9) ?
C56 C49 N4 . . 119.0(9) ?
C50 C49 N4 . . 120.2(9) ?
C49 C50 C51 . . 120.0(10) ?
C49 C50 I4 . . 121.3(7) ?
C51 C50 I4 . . 118.6(8) ?
C52 C51 C50 . . 119.2(10) ?
C51 C52 C55 . . 120.0(9) ?
C51 C52 C53 . . 121.8(9) ?
C55 C52 C53 . . 118.2(10) ?
O2 C53 O1 . . 124.9(9) ?
O2 C53 C52 . . 122.7(10) ?
O1 C53 C52 . . 112.4(9) ?
C52 C55 C56 . . 120.1(10) ?
C49 C56 C55 . . 119.9(9) ?
Cl2 C57 Cl1 . . 112.4(9) ?
Cl4 C58 Cl3 . . 105.8(12) ?
Cl3A C58A Cl4A . . 104.4(13) ?
C1 N1 C13 . . 119.9(10) ?
C1 N1 Cu1 . . 122.8(8) ?
C13 N1 Cu1 . . 117.0(7) ?
C11 N2 C21 . . 117.6(9) ?
C11 N2 Cu1 . . 103.9(7) ?
C21 N2 Cu1 . . 138.4(7) ?
C29 N3 C41 . . 116.8(8) ?
C29 N3 Cu1 . . 124.1(7) ?
C41 N3 Cu1 . . 118.4(6) ?
C39 N4 C49 . . 119.0(9) ?
C53 O1 C54 . . 114.0(8) ?
C45 O4 C46 . . 115.9(10) ?
C17 O6 C18 . . 116.0(9) ?
C25 O7 C26 . . 113.7(10) ?
F6 P1 F5 . . 93.1(6) ?
F6 P1 F3 . . 90.4(6) ?
F5 P1 F3 . . 91.7(5) ?
F6 P1 F4 . . 174.8(6) ?
F5 P1 F4 . . 91.7(5) ?
F3 P1 F4 . . 91.3(6) ?
F6 P1 F1 . . 90.8(5) ?
F5 P1 F1 . . 90.1(5) ?
F3 P1 F1 . . 177.7(6) ?
F4 P1 F1 . . 87.3(5) ?
F6 P1 F2 . . 87.4(6) ?
F5 P1 F2 . . 179.3(6) ?
F3 P1 F2 . . 88.9(6) ?
F4 P1 F2 . . 87.8(5) ?
F1 P1 F2 . . 89.3(6) ?



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: tetrahydrofuran and toluene'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive, Light-sensitive, Photo-sensitive'
####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1431316'
_audit_update_record             
;
2015-10-15 deposited with the CCDC.
2016-02-05 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            '[ArICOOMe-BIAN]2Cu(PF)6'
_chemical_formula_moiety         ?
_chemical_formula_sum            'C82 H75 Cu F6 I4 N4 O11 P'
_chemical_formula_iupac          ?
_chemical_formula_weight         2008.57

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.3314(9)
_cell_length_b                   15.4957(9)
_cell_length_c                   18.5347(10)
_cell_angle_alpha                98.846(4)
_cell_angle_beta                 110.128(3)
_cell_angle_gamma                98.427(4)
_cell_volume                     3989.7(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7944
_cell_measurement_theta_min      2.6885
_cell_measurement_theta_max      21.0429
_cell_measurement_temperature    153.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1986

_exptl_absorpt_coefficient_mu    1.917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_T_max  0.96

_exptl_special_details           
;
;

_diffrn_ambient_temperature      153.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            84854
_diffrn_reflns_av_R_equivalents  0.1456
_diffrn_reflns_av_unetI/netI     0.1275
_diffrn_reflns_theta_min         1.20
_diffrn_reflns_theta_max         26.27
_diffrn_reflns_theta_full        26.27
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22

_refine_special_details          'Refined as a 2-component twin.'

_reflns_number_total             15930
_reflns_number_gt                7983
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1914
_refine_ls_R_factor_gt           0.0840
_refine_ls_wR_factor_gt          0.2135
_refine_ls_wR_factor_ref         0.2916
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.104
_refine_ls_number_reflns         15930
_refine_ls_number_parameters     1035
_refine_ls_number_restraints     478
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1089P)²+53.1825P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.906
_refine_diff_density_min         -2.189
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXT (Bruker AXS Inc., 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2014)'
_computing_publication_material  'APEX2 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.7064(10) 0.6124(8) 0.3351(7) 0.030(3) Uani d . . . 1.0 . .
C C2 0.7985(9) 0.6160(9) 0.3817(7) 0.029(3) Uani d . . . 1.0 . .
C C3 0.8140(11) 0.5630(9) 0.4400(8) 0.036(3) Uani d . . . 1.0 . .
H H3 0.8769 0.5615 0.4723 0.043 Uiso calc U . R 1.0 . .
C C4 0.7378(11) 0.5147(9) 0.4487(8) 0.035(3) Uani d . . . 1.0 . .
C C5 0.6470(11) 0.5139(8) 0.4018(8) 0.035(3) Uani d . . . 1.0 . .
H H5 0.5951 0.479 0.4085 0.042 Uiso calc U . R 1.0 . .
C C6 0.6301(10) 0.5642(9) 0.3441(8) 0.034(3) Uani d . . . 1.0 . .
H H6 0.5669 0.565 0.3118 0.041 Uiso calc U . R 1.0 . .
C C7 0.7507(11) 0.4576(9) 0.5111(9) 0.039(3) Uani d . . . 1.0 . .
C C8 0.8585(13) 0.4121(12) 0.6123(10) 0.062(5) Uani d . . . 1.0 . .
H H8A 0.8156 0.4218 0.6402 0.092 Uiso calc U . R 1.0 . .
H H8B 0.9246 0.4309 0.6497 0.092 Uiso calc U . R 1.0 . .
H H8C 0.8453 0.3484 0.5878 0.092 Uiso calc U . R 1.0 . .
C C9 0.6619(10) 0.6302(9) 0.2046(8) 0.032(3) Uani d . . . 1.0 . .
C C10 0.6545(10) 0.5398(9) 0.1634(8) 0.036(3) Uani d . . . 1.0 . .
C C11 0.6642(11) 0.4603(9) 0.1862(9) 0.043(4) Uani d . . . 1.0 . .
H H11 0.6775 0.4557 0.2392 0.052 Uiso calc U . R 1.0 . .
C C12 0.6536(11) 0.3870(10) 0.1278(8) 0.044(4) Uani d . . . 1.0 . .
H H12 0.6616 0.3318 0.1425 0.053 Uiso calc U . R 1.0 . .
C C13 0.6319(11) 0.3902(11) 0.0495(10) 0.050(4) Uani d . . . 1.0 . .
H H13 0.6238 0.3374 0.012 0.061 Uiso calc U . R 1.0 . .
C C14 0.6218(11) 0.4702(10) 0.0253(8) 0.042(4) Uani d . . . 1.0 . .
C C15 0.6042(10) 0.4854(10) -0.0504(8) 0.039(3) Uani d . . . 1.0 . .
H H15 0.5958 0.437 -0.0921 0.047 Uiso calc U . R 1.0 . .
C C16 0.5985(12) 0.5707(11) -0.0665(9) 0.048(4) Uani d . . . 1.0 . .
H H16 0.5856 0.5793 -0.1185 0.058 Uiso calc U . R 1.0 . .
C C17 0.6120(10) 0.6434(10) -0.0049(7) 0.039(3) Uani d . . . 1.0 . .
H H17 0.6084 0.7013 -0.015 0.047 Uiso calc U . R 1.0 . .
C C18 0.6305(10) 0.6295(8) 0.0702(7) 0.032(3) Uani d . . . 1.0 . .
C C19 0.6476(10) 0.6900(9) 0.1463(8) 0.033(3) Uani d . . . 1.0 . .
C C20 0.6335(10) 0.5444(9) 0.0839(8) 0.035(3) Uani d . . . 1.0 . .
C C21 0.6529(11) 0.8287(9) 0.1138(8) 0.038(3) Uani d . . . 1.0 . .
C C22 0.7389(11) 0.8678(9) 0.1086(8) 0.041(4) Uani d . . . 1.0 . .
C C23 0.7374(11) 0.9217(9) 0.0554(8) 0.040(3) Uani d . . . 1.0 . .
H H23 0.7951 0.9467 0.0508 0.048 Uiso calc U . R 1.0 . .
C C24 0.6534(10) 0.9392(9) 0.0094(8) 0.037(3) Uani d . . . 1.0 . .
C C25 0.5685(10) 0.9013(9) 0.0150(8) 0.036(3) Uani d . . . 1.0 . .
H H25 0.5103 0.9129 -0.0176 0.044 Uiso calc U . R 1.0 . .
C C26 0.5679(11) 0.8470(9) 0.0673(8) 0.036(3) Uani d . . . 1.0 . .
H H26 0.5098 0.8223 0.0716 0.044 Uiso calc U . R 1.0 . .
C C27 0.6497(12) 0.9967(11) -0.0474(9) 0.049(4) Uani d . . . 1.0 . .
C C28 0.7377(14) 1.0852(15) -0.1027(12) 0.084(7) Uani d . . . 1.0 . .
H H28A 0.722 1.0462 -0.1544 0.126 Uiso calc U . R 1.0 . .
H H28B 0.8014 1.123 -0.0857 0.126 Uiso calc U . R 1.0 . .
H H28C 0.6911 1.123 -0.1064 0.126 Uiso calc U . R 1.0 . .
C C29 0.7035(10) 0.9792(9) 0.2990(7) 0.030(3) Uani d . . . 1.0 . .
C C30 0.7939(11) 1.0214(10) 0.3107(8) 0.040(3) Uani d . . . 1.0 . .
C C31 0.8090(10) 1.0774(9) 0.2628(8) 0.037(3) Uani d . . . 1.0 . .
H H31 0.8716 1.1069 0.271 0.045 Uiso calc U . R 1.0 . .
C C32 0.7308(11) 1.0895(9) 0.2024(8) 0.040(4) Uani d . . . 1.0 . .
C C33 0.6386(11) 1.0494(9) 0.1911(8) 0.040(4) Uani d . . . 1.0 . .
H H33 0.5855 1.0599 0.1508 0.048 Uiso calc U . R 1.0 . .
C C34 0.6263(10) 0.9935(9) 0.2403(8) 0.039(3) Uani d . . . 1.0 . .
H H34 0.5639 0.9649 0.2334 0.047 Uiso calc U . R 1.0 . .
C C35 0.7434(13) 1.1493(10) 0.1478(9) 0.047(4) Uani d . . . 1.0 . .
C C36 0.8511(17) 1.2403(14) 0.1112(14) 0.090(7) Uani d . . . 1.0 . .
H H36A 0.8263 1.2064 0.0565 0.135 Uiso calc U . R 1.0 . .
H H36B 0.9196 1.2639 0.1283 0.135 Uiso calc U . R 1.0 . .
H H36C 0.8188 1.2899 0.115 0.135 Uiso calc U . R 1.0 . .
C C37 0.6662(10) 0.9443(8) 0.4060(8) 0.032(3) Uani d . . . 1.0 . .
C C38 0.6569(10) 1.0305(8) 0.4410(8) 0.031(3) Uani d . . . 1.0 . .
C C39 0.6649(10) 1.1141(9) 0.4243(8) 0.040(3) Uani d . . . 1.0 . .
H H39 0.6793 1.1248 0.3801 0.047 Uiso calc U . R 1.0 . .
C C40 0.6507(11) 1.1850(10) 0.4769(9) 0.044(4) Uani d . . . 1.0 . .
H H40 0.6562 1.2435 0.4669 0.053 Uiso calc U . R 1.0 . .
C C41 0.6295(11) 1.1705(10) 0.5400(9) 0.046(4) Uani d . . . 1.0 . .
H H41 0.6202 1.2188 0.5729 0.055 Uiso calc U . R 1.0 . .
C C42 0.6211(10) 1.0860(9) 0.5574(8) 0.038(3) Uani d . . . 1.0 . .
C C43 0.5991(11) 1.0617(10) 0.6216(9) 0.046(4) Uani d . . . 1.0 . .
H H43 0.5875 1.1049 0.6576 0.056 Uiso calc U . R 1.0 . .
C C44 0.5950(11) 0.9750(10) 0.6306(8) 0.042(4) Uani d . . . 1.0 . .
H H44 0.5795 0.96 0.6731 0.05 Uiso calc U . R 1.0 . .
C C45 0.6118(10) 0.9080(10) 0.5818(8) 0.039(3) Uani d . . . 1.0 . .
H H45 0.6097 0.8493 0.5912 0.046 Uiso calc U . R 1.0 . .
C C46 0.6319(10) 0.9296(9) 0.5190(7) 0.033(3) Uani d . . . 1.0 . .
C C47 0.6515(9) 0.8792(9) 0.4543(7) 0.030(3) Uani d . . . 1.0 . .
C C48 0.6356(10) 1.0163(9) 0.5071(8) 0.036(3) Uani d . . . 1.0 . .
C C49 0.6565(11) 0.7415(9) 0.4896(8) 0.035(3) Uani d . . . 1.0 . .
C C50 0.7376(11) 0.7366(9) 0.5503(9) 0.040(3) Uani d . . . 1.0 . .
C C51 0.7355(11) 0.6784(9) 0.6001(9) 0.039(4) Uani d . . . 1.0 . .
H H51 0.7923 0.6753 0.6409 0.047 Uiso calc U . R 1.0 . .
C C52 0.6492(11) 0.6249(9) 0.5893(9) 0.041(4) Uani d . . . 1.0 . .
C C53 0.5673(10) 0.6297(9) 0.5296(8) 0.036(3) Uani d . . . 1.0 . .
H H53 0.5084 0.5936 0.5235 0.043 Uiso calc U . R 1.0 . .
C C54 0.5687(11) 0.6851(9) 0.4789(8) 0.041(4) Uani d . . . 1.0 . .
H H54 0.5119 0.6859 0.4371 0.049 Uiso calc U . R 1.0 . .
C C55 0.6443(11) 0.5637(10) 0.6427(9) 0.040(3) Uani d . . . 1.0 . .
C C56 0.7262(14) 0.5037(13) 0.7475(11) 0.069(6) Uani d . . . 1.0 . .
H H56A 0.7021 0.5289 0.7868 0.104 Uiso calc U . R 1.0 . .
H H56B 0.7906 0.4952 0.7741 0.104 Uiso calc U . R 1.0 . .
H H56C 0.6844 0.446 0.7165 0.104 Uiso calc U . R 1.0 . .
C C57 0.1127(14) 0.8648(13) 0.3643(14) 0.082(7) Uani d . . . 1.0 . .
H H57A 0.1724 0.8579 0.404 0.099 Uiso calc U . R 1.0 . .
H H57B 0.0728 0.8881 0.3916 0.099 Uiso calc U . R 1.0 . .
C C58 0.1329(13) 0.9251(13) 0.3132(12) 0.073(6) Uani d . . . 1.0 . .
H H58A 0.1929 0.9701 0.3421 0.088 Uiso calc U . R 1.0 . .
H H58B 0.0803 0.9561 0.2932 0.088 Uiso calc U . R 1.0 . .
C C59 0.1412(13) 0.8578(14) 0.2438(11) 0.069(5) Uani d . . . 1.0 . .
H H59A 0.2072 0.8661 0.2456 0.082 Uiso calc U . R 1.0 . .
H H59B 0.098 0.8631 0.1916 0.082 Uiso calc U . R 1.0 . .
C C60 0.1077(14) 0.7631(14) 0.2649(10) 0.069(6) Uani d . . . 1.0 . .
H H60A 0.0661 0.7182 0.2164 0.082 Uiso calc U . R 1.0 . .
H H60B 0.1634 0.7393 0.2927 0.082 Uiso calc U . R 1.0 . .
C C61 0.8790(18) 0.3855(16) 0.3058(14) 0.095(8) Uani d . . . 1.0 . .
H H61A 0.8795 0.3804 0.252 0.114 Uiso calc U . R 1.0 . .
H H61B 0.8909 0.4497 0.3302 0.114 Uiso calc U . R 1.0 . .
C C62 0.9476(16) 0.3477(19) 0.3494(17) 0.116(10) Uani d . . . 1.0 . .
H H62 1.0059 0.3415 0.3438 0.139 Uiso calc U . R 1.0 . .
C C63 0.9085(16) 0.3170(16) 0.4110(14) 0.090(5) Uani d U . . 1.0 . .
H H63A 0.929 0.2621 0.425 0.108 Uiso calc U . R 1.0 . .
H H63B 0.9303 0.3645 0.4596 0.108 Uiso calc U . R 1.0 . .
C C64 0.8029(15) 0.2996(15) 0.3693(12) 0.082(5) Uani d U . . 1.0 . .
H H64A 0.7754 0.2346 0.3525 0.098 Uiso calc U . R 1.0 . .
H H64B 0.7732 0.3272 0.4041 0.098 Uiso calc U . R 1.0 . .
C C65 0.9149(14) 0.4208(14) 0.0229(12) 0.067(4) Uani d U . . 1.0 . .
C C66 0.8565(15) 0.4828(14) 0.0145(13) 0.078(4) Uani d U . . 1.0 . .
H H66 0.8127 0.4829 -0.0363 0.093 Uiso calc U . R 1.0 . .
C C67 0.8619(16) 0.5444(16) 0.0795(14) 0.087(4) Uani d U . . 1.0 . .
H H67 0.8201 0.5847 0.073 0.105 Uiso calc U . R 1.0 . .
C C68 0.9267(17) 0.5478(16) 0.1529(14) 0.090(4) Uani d U . . 1.0 . .
H H68 0.9296 0.5911 0.1965 0.108 Uiso calc U . R 1.0 . .
C C69 0.9868(17) 0.4908(16) 0.1649(14) 0.090(4) Uani d U . . 1.0 . .
H H69 1.0307 0.4926 0.2162 0.108 Uiso calc U . R 1.0 . .
C C70 0.9821(15) 0.4279(14) 0.0979(12) 0.078(4) Uani d U . . 1.0 . .
H H70 1.0262 0.3898 0.1047 0.094 Uiso calc U . R 1.0 . .
C C71 0.9100(17) 0.3565(15) -0.0481(13) 0.092(6) Uani d U . . 1.0 . .
H H71A 0.9737 0.3617 -0.05 0.138 Uiso calc U . R 1.0 . .
H H71B 0.8669 0.3704 -0.0957 0.138 Uiso calc U . R 1.0 . .
H H71C 0.8864 0.2954 -0.0451 0.138 Uiso calc U . R 1.0 . .
C C72 0.119(2) 0.212(2) 0.0863(19) 0.124(5) Uani d U . . 1.0 . .
C C73 0.041(2) 0.148(2) 0.0354(19) 0.121(6) Uani d U . . 1.0 . .
H H73 0.0192 0.1447 -0.0198 0.145 Uiso calc U . R 1.0 . .
C C74 -0.002(2) 0.091(2) 0.0667(19) 0.126(6) Uani d U . . 1.0 . .
H H74 -0.0568 0.0473 0.0311 0.151 Uiso calc U . R 1.0 . .
C C75 0.024(2) 0.090(2) 0.1449(19) 0.129(6) Uani d U . . 1.0 . .
H H75 -0.0093 0.0469 0.163 0.155 Uiso calc U . R 1.0 . .
C C76 0.103(2) 0.153(2) 0.196(2) 0.135(6) Uani d U . . 1.0 . .
H H76 0.1248 0.1561 0.2511 0.162 Uiso calc U . R 1.0 . .
C C77 0.150(2) 0.215(2) 0.1651(19) 0.134(6) Uani d U . . 1.0 . .
H H77 0.2037 0.2598 0.1999 0.16 Uiso calc U . R 1.0 . .
C C78 0.168(2) 0.2738(18) 0.0565(16) 0.116(7) Uani d U . . 1.0 . .
H H78A 0.1481 0.331 0.0635 0.174 Uiso calc U . R 1.0 . .
H H78B 0.1522 0.2502 0.0003 0.174 Uiso calc U . R 1.0 . .
H H78C 0.2364 0.2829 0.0851 0.174 Uiso calc U . R 1.0 . .
Cu Cu1 0.68641(13) 0.79270(11) 0.30940(10) 0.0389(4) Uani d U . . 1.0 . .
O O11 0.581(3) 0.796(3) 0.713(2) 0.119(6) Uani d U P D 0.497(17) A 1
C C80 0.564(4) 0.841(3) 0.781(3) 0.118(6) Uani d U P D 0.497(17) A 1
H H80A 0.623 0.8835 0.8174 0.142 Uiso calc U P R 0.497(17) A 1
H H80B 0.5138 0.8744 0.7627 0.142 Uiso calc U P R 0.497(17) A 1
C C81 0.536(5) 0.776(3) 0.820(3) 0.119(6) Uani d U P D 0.497(17) A 1
H H81A 0.4811 0.7889 0.8336 0.142 Uiso calc U P R 0.497(17) A 1
H H81B 0.589 0.7762 0.8695 0.142 Uiso calc U P R 0.497(17) A 1
C C82 0.508(4) 0.685(3) 0.760(3) 0.119(6) Uani d U P D 0.497(17) A 1
H H82A 0.5578 0.65 0.776 0.143 Uiso calc U P R 0.497(17) A 1
H H82B 0.4471 0.6494 0.7572 0.143 Uiso calc U P R 0.497(17) A 1
C C83 0.499(4) 0.705(3) 0.688(3) 0.119(6) Uani d U P D 0.497(17) A 1
H H83A 0.4346 0.7158 0.6607 0.143 Uiso calc U P R 0.497(17) A 1
H H83B 0.5104 0.6561 0.6535 0.143 Uiso calc U P R 0.497(17) A 1
O O11A 0.518(3) 0.800(3) 0.701(2) 0.120(6) Uani d U P D 0.503(17) A 2
C C80A 0.455(3) 0.742(4) 0.724(3) 0.120(6) Uani d U P D 0.503(17) A 2
H H80C 0.404 0.7716 0.7283 0.144 Uiso calc U P R 0.503(17) A 2
H H80D 0.4251 0.6867 0.6814 0.144 Uiso calc U P R 0.503(17) A 2
C C81A 0.501(3) 0.717(4) 0.796(3) 0.121(6) Uani d U P D 0.503(17) A 2
H H81C 0.4789 0.6522 0.7917 0.145 Uiso calc U P R 0.503(17) A 2
H H81D 0.4881 0.7514 0.8394 0.145 Uiso calc U P R 0.503(17) A 2
C C82A 0.608(3) 0.739(4) 0.810(3) 0.119(6) Uani d U P D 0.503(17) A 2
H H82C 0.6462 0.7637 0.8665 0.143 Uiso calc U P R 0.503(17) A 2
H H82D 0.6284 0.6846 0.7927 0.143 Uiso calc U P R 0.503(17) A 2
C C83A 0.623(3) 0.802(4) 0.767(4) 0.118(6) Uani d U P D 0.503(17) A 2
H H83C 0.6668 0.786 0.7413 0.142 Uiso calc U P R 0.503(17) A 2
H H83D 0.6507 0.8618 0.8024 0.142 Uiso calc U P R 0.503(17) A 2
F F1 0.6744(7) 0.2127(6) 0.7906(6) 0.063(3) Uani d . . . 1.0 . .
F F2 0.6002(8) 0.2830(6) 0.6989(5) 0.064(3) Uani d . . . 1.0 . .
F F3 0.5159(8) 0.1866(7) 0.7406(6) 0.080(3) Uani d . . . 1.0 . .
F F4 0.5234(7) 0.3359(7) 0.7740(6) 0.074(3) Uani d . . . 1.0 . .
F F5 0.5955(8) 0.2629(6) 0.8666(5) 0.063(3) Uani d . . . 1.0 . .
F F6 0.6802(7) 0.3608(6) 0.8253(5) 0.060(3) Uani d . . . 1.0 . .
I I1 0.91050(7) 0.68751(7) 0.36305(6) 0.0464(3) Uani d . . . 1.0 . .
I I2 0.86680(8) 0.83977(7) 0.17946(6) 0.0499(3) Uani d . . . 1.0 . .
I I3 0.91175(8) 1.00312(8) 0.40250(6) 0.0551(3) Uani d . . . 1.0 . .
I I4 0.86868(7) 0.81938(7) 0.56709(6) 0.0467(3) Uani d . . . 1.0 . .
N N1 0.6882(8) 0.6680(7) 0.2779(6) 0.033(3) Uani d . . . 1.0 . .
N N2 0.6552(8) 0.7723(7) 0.1676(6) 0.035(3) Uani d . . . 1.0 . .
N N3 0.6896(8) 0.9171(7) 0.3463(7) 0.034(3) Uani d . . . 1.0 . .
N N4 0.6604(8) 0.7974(7) 0.4367(6) 0.034(3) Uani d . . . 1.0 . .
O O1 0.6857(8) 0.4137(7) 0.5190(6) 0.048(3) Uani d U . . 1.0 . .
O O2 0.8437(7) 0.4627(7) 0.5533(6) 0.046(3) Uani d U . . 1.0 . .
O O3 0.5796(8) 1.0110(8) -0.0925(7) 0.063(3) Uani d U . . 1.0 . .
O O4 0.7356(8) 1.0309(7) -0.0460(6) 0.054(3) Uani d U . . 1.0 . .
O O5 0.6753(8) 1.1642(7) 0.0967(6) 0.054(3) Uani d U . . 1.0 . .
O O6 0.8339(8) 1.1814(7) 0.1617(6) 0.053(3) Uani d U . . 1.0 . .
O O7 0.5710(8) 0.5192(8) 0.6372(7) 0.059(3) Uani d U . . 1.0 . .
O O8 0.7282(8) 0.5642(7) 0.6958(6) 0.054(3) Uani d U . . 1.0 . .
O O9 0.0627(10) 0.7820(10) 0.3089(9) 0.084(4) Uani d U . . 1.0 . .
O O10 0.7875(13) 0.3394(12) 0.3019(10) 0.109(5) Uani d U . . 1.0 . .
P P1 0.5985(3) 0.2731(2) 0.7832(2) 0.0378(9) Uani d . . . 1.0 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.366(18) ?
C1 C6 . 1.369(18) ?
C1 N1 . 1.446(15) ?
C2 C3 . 1.431(17) ?
C2 I1 . 2.065(13) ?
C3 C4 . 1.365(19) ?
C4 C5 . 1.36(2) ?
C4 C7 . 1.538(18) ?
C5 C6 . 1.394(18) ?
C7 O1 . 1.186(17) ?
C7 O2 . 1.354(17) ?
C8 O2 . 1.418(17) ?
C9 N1 . 1.288(16) ?
C9 C10 . 1.458(18) ?
C9 C19 . 1.510(17) ?
C10 C11 . 1.373(18) ?
C10 C20 . 1.411(19) ?
C11 C12 . 1.391(19) ?
C12 C13 . 1.38(2) ?
C13 C14 . 1.39(2) ?
C14 C20 . 1.398(19) ?
C14 C15 . 1.399(19) ?
C15 C16 . 1.41(2) ?
C16 C17 . 1.41(2) ?
C17 C18 . 1.380(17) ?
C18 C20 . 1.385(18) ?
C18 C19 . 1.484(18) ?
C19 N2 . 1.253(16) ?
C21 C26 . 1.39(2) ?
C21 C22 . 1.41(2) ?
C21 N2 . 1.418(16) ?
C22 C23 . 1.382(18) ?
C22 I2 . 2.101(14) ?
C23 C24 . 1.371(19) ?
C24 C25 . 1.39(2) ?
C24 C27 . 1.472(19) ?
C25 C26 . 1.380(18) ?
C27 O3 . 1.188(18) ?
C27 O4 . 1.335(19) ?
C28 O4 . 1.451(18) ?
C29 C30 . 1.37(2) ?
C29 C34 . 1.378(18) ?
C29 N3 . 1.438(15) ?
C30 C31 . 1.383(18) ?
C30 I3 . 2.103(14) ?
C31 C32 . 1.39(2) ?
C32 C33 . 1.39(2) ?
C32 C35 . 1.514(19) ?
C33 C34 . 1.390(18) ?
C35 O5 . 1.224(18) ?
C35 O6 . 1.322(19) ?
C36 O6 . 1.464(19) ?
C37 N3 . 1.305(17) ?
C37 C38 . 1.442(18) ?
C37 C47 . 1.490(17) ?
C38 C39 . 1.375(18) ?
C38 C48 . 1.412(19) ?
C39 C40 . 1.45(2) ?
C40 C41 . 1.36(2) ?
C41 C42 . 1.39(2) ?
C42 C48 . 1.411(19) ?
C42 C43 . 1.43(2) ?
C43 C44 . 1.37(2) ?
C44 C45 . 1.38(2) ?
C45 C46 . 1.377(18) ?
C46 C48 . 1.390(18) ?
C46 C47 . 1.473(18) ?
C47 N4 . 1.298(16) ?
C49 C50 . 1.38(2) ?
C49 N4 . 1.415(15) ?
C49 C54 . 1.43(2) ?
C50 C51 . 1.392(18) ?
C50 I4 . 2.114(15) ?
C51 C52 . 1.39(2) ?
C52 C53 . 1.38(2) ?
C52 C55 . 1.485(19) ?
C53 C54 . 1.371(18) ?
C55 O7 . 1.192(16) ?
C55 O8 . 1.322(18) ?
C56 O8 . 1.444(17) ?
C57 O9 . 1.43(2) ?
C57 C58 . 1.50(3) ?
C58 C59 . 1.58(3) ?
C59 C60 . 1.63(3) ?
C60 O9 . 1.27(2) ?
C61 C62 . 1.36(3) ?
C61 O10 . 1.45(3) ?
C62 C63 . 1.56(4) ?
C63 C64 . 1.50(3) ?
C64 O10 . 1.44(2) ?
C65 C70 . 1.39(3) ?
C65 C66 . 1.40(3) ?
C65 C71 . 1.50(3) ?
C66 C67 . 1.39(3) ?
C67 C68 . 1.37(3) ?
C68 C69 . 1.35(3) ?
C69 C70 . 1.43(3) ?
C72 C77 . 1.36(4) ?
C72 C73 . 1.37(4) ?
C72 C78 . 1.42(4) ?
C73 C74 . 1.35(4) ?
C74 C75 . 1.37(4) ?
C75 C76 . 1.38(4) ?
C76 C77 . 1.42(4) ?
Cu1 N3 . 1.931(11) ?
Cu1 N1 . 1.938(11) ?
Cu1 N2 . 2.463(11) ?
O11 C80 . 1.46(5) ?
O11 C83 . 1.64(5) ?
C80 C81 . 1.43(5) ?
C81 C82 . 1.56(5) ?
C82 C83 . 1.38(5) ?
O11A C80A . 1.44(5) ?
O11A C83A . 1.64(5) ?
C80A C81A . 1.42(5) ?
C81A C82A . 1.55(5) ?
C82A C83A . 1.37(5) ?
F1 P1 . 1.580(9) ?
F2 P1 . 1.602(9) ?
F3 P1 . 1.585(10) ?
F4 P1 . 1.596(9) ?
F5 P1 . 1.592(9) ?
F6 P1 . 1.590(9) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C6 . . 123.0(12) ?
C2 C1 N1 . . 118.7(12) ?
C6 C1 N1 . . 118.1(12) ?
C1 C2 C3 . . 117.3(12) ?
C1 C2 I1 . . 121.0(9) ?
C3 C2 I1 . . 121.5(10) ?
C4 C3 C2 . . 119.5(13) ?
C5 C4 C3 . . 121.4(12) ?
C5 C4 C7 . . 117.1(13) ?
C3 C4 C7 . . 121.5(13) ?
C4 C5 C6 . . 120.1(13) ?
C1 C6 C5 . . 118.5(13) ?
O1 C7 O2 . . 125.4(13) ?
O1 C7 C4 . . 122.9(14) ?
O2 C7 C4 . . 111.7(12) ?
N1 C9 C10 . . 133.5(12) ?
N1 C9 C19 . . 117.4(11) ?
C10 C9 C19 . . 108.5(11) ?
C11 C10 C20 . . 120.3(13) ?
C11 C10 C9 . . 134.2(13) ?
C20 C10 C9 . . 105.4(11) ?
C10 C11 C12 . . 116.8(14) ?
C13 C12 C11 . . 123.6(14) ?
C12 C13 C14 . . 120.4(14) ?
C13 C14 C20 . . 116.2(13) ?
C13 C14 C15 . . 127.5(14) ?
C20 C14 C15 . . 116.3(14) ?
C14 C15 C16 . . 121.7(14) ?
C15 C16 C17 . . 119.7(13) ?
C18 C17 C16 . . 119.2(13) ?
C17 C18 C20 . . 119.9(12) ?
C17 C18 C19 . . 132.6(12) ?
C20 C18 C19 . . 107.5(11) ?
N2 C19 C18 . . 134.1(12) ?
N2 C19 C9 . . 121.3(12) ?
C18 C19 C9 . . 104.5(11) ?
C18 C20 C14 . . 123.3(13) ?
C18 C20 C10 . . 114.0(12) ?
C14 C20 C10 . . 122.6(13) ?
C26 C21 C22 . . 119.7(12) ?
C26 C21 N2 . . 121.2(13) ?
C22 C21 N2 . . 119.1(13) ?
C23 C22 C21 . . 119.7(13) ?
C23 C22 I2 . . 121.1(12) ?
C21 C22 I2 . . 119.2(10) ?
C24 C23 C22 . . 120.5(14) ?
C23 C24 C25 . . 120.0(12) ?
C23 C24 C27 . . 121.7(14) ?
C25 C24 C27 . . 118.4(13) ?
C26 C25 C24 . . 120.8(13) ?
C25 C26 C21 . . 119.5(14) ?
O3 C27 O4 . . 121.2(14) ?
O3 C27 C24 . . 125.9(15) ?
O4 C27 C24 . . 112.9(14) ?
C30 C29 C34 . . 120.3(12) ?
C30 C29 N3 . . 119.7(11) ?
C34 C29 N3 . . 120.0(12) ?
C29 C30 C31 . . 120.6(13) ?
C29 C30 I3 . . 120.5(10) ?
C31 C30 I3 . . 118.9(11) ?
C30 C31 C32 . . 118.6(13) ?
C33 C32 C31 . . 121.7(12) ?
C33 C32 C35 . . 117.5(13) ?
C31 C32 C35 . . 120.8(14) ?
C32 C33 C34 . . 118.0(13) ?
C29 C34 C33 . . 120.8(13) ?
O5 C35 O6 . . 125.5(13) ?
O5 C35 C32 . . 121.8(15) ?
O6 C35 C32 . . 112.7(13) ?
N3 C37 C38 . . 132.7(12) ?
N3 C37 C47 . . 118.2(11) ?
C38 C37 C47 . . 109.0(11) ?
C39 C38 C48 . . 120.3(12) ?
C39 C38 C37 . . 135.2(12) ?
C48 C38 C37 . . 104.5(11) ?
C38 C39 C40 . . 117.2(13) ?
C41 C40 C39 . . 122.0(14) ?
C40 C41 C42 . . 121.2(14) ?
C41 C42 C48 . . 117.5(13) ?
C41 C42 C43 . . 126.8(14) ?
C48 C42 C43 . . 115.7(13) ?
C44 C43 C42 . . 119.0(13) ?
C43 C44 C45 . . 124.5(14) ?
C46 C45 C44 . . 117.4(13) ?
C45 C46 C48 . . 120.1(13) ?
C45 C46 C47 . . 134.3(13) ?
C48 C46 C47 . . 105.6(11) ?
N4 C47 C46 . . 133.3(12) ?
N4 C47 C37 . . 120.8(11) ?
C46 C47 C37 . . 105.9(11) ?
C46 C48 C42 . . 123.3(13) ?
C46 C48 C38 . . 115.0(12) ?
C42 C48 C38 . . 121.7(12) ?
C50 C49 N4 . . 121.3(13) ?
C50 C49 C54 . . 118.3(12) ?
N4 C49 C54 . . 120.3(13) ?
C49 C50 C51 . . 121.8(14) ?
C49 C50 I4 . . 118.9(10) ?
C51 C50 I4 . . 119.3(11) ?
C52 C51 C50 . . 119.0(14) ?
C53 C52 C51 . . 120.0(13) ?
C53 C52 C55 . . 119.8(13) ?
C51 C52 C55 . . 120.2(13) ?
C54 C53 C52 . . 121.7(14) ?
C53 C54 C49 . . 119.3(14) ?
O7 C55 O8 . . 124.4(14) ?
O7 C55 C52 . . 122.3(14) ?
O8 C55 C52 . . 113.3(12) ?
O9 C57 C58 . . 102.9(17) ?
C57 C58 C59 . . 102.8(15) ?
C58 C59 C60 . . 99.8(14) ?
O9 C60 C59 . . 104.6(15) ?
C62 C61 O10 . . 109.(2) ?
C61 C62 C63 . . 104.(2) ?
C64 C63 C62 . . 103.5(18) ?
O10 C64 C63 . . 105.7(19) ?
C70 C65 C66 . . 117.(2) ?
C70 C65 C71 . . 123.(2) ?
C66 C65 C71 . . 120.(2) ?
C67 C66 C65 . . 121.(2) ?
C68 C67 C66 . . 121.(2) ?
C69 C68 C67 . . 121.(2) ?
C68 C69 C70 . . 118.(2) ?
C65 C70 C69 . . 122.(2) ?
C77 C72 C73 . . 120.(3) ?
C77 C72 C78 . . 120.(3) ?
C73 C72 C78 . . 120.(3) ?
C74 C73 C72 . . 118.(3) ?
C73 C74 C75 . . 126.(3) ?
C74 C75 C76 . . 117.(3) ?
C75 C76 C77 . . 119.(3) ?
C72 C77 C76 . . 121.(3) ?
N3 Cu1 N1 . . 176.9(5) ?
N3 Cu1 N2 . . 106.1(4) ?
N1 Cu1 N2 . . 76.5(4) ?
C80 O11 C83 . . 98.(3) ?
C81 C80 O11 . . 110.(4) ?
C80 C81 C82 . . 104.(3) ?
C83 C82 C81 . . 107.(4) ?
C82 C83 O11 . . 102.(4) ?
C80A O11A C83A . . 102.(3) ?
C81A C80A O11A . . 114.(4) ?
C80A C81A C82A . . 104.(3) ?
C83A C82A C81A . . 109.(4) ?
C82A C83A O11A . . 107.(4) ?
C9 N1 C1 . . 118.2(11) ?
C9 N1 Cu1 . . 120.8(9) ?
C1 N1 Cu1 . . 120.5(8) ?
C19 N2 C21 . . 120.3(11) ?
C19 N2 Cu1 . . 103.1(8) ?
C21 N2 Cu1 . . 136.4(9) ?
C37 N3 C29 . . 118.6(11) ?
C37 N3 Cu1 . . 122.2(9) ?
C29 N3 Cu1 . . 118.4(9) ?
C47 N4 C49 . . 118.3(11) ?
C7 O2 C8 . . 113.3(12) ?
C27 O4 C28 . . 116.2(13) ?
C35 O6 C36 . . 115.5(14) ?
C55 O8 C56 . . 114.7(12) ?
C60 O9 C57 . . 109.4(16) ?
C64 O10 C61 . . 108.3(18) ?
F1 P1 F3 . . 89.6(6) ?
F1 P1 F6 . . 91.2(6) ?
F3 P1 F6 . . 179.1(7) ?
F1 P1 F5 . . 91.5(5) ?
F3 P1 F5 . . 90.7(6) ?
F6 P1 F5 . . 89.7(5) ?
F1 P1 F4 . . 178.0(6) ?
F3 P1 F4 . . 91.4(6) ?
F6 P1 F4 . . 87.8(6) ?
F5 P1 F4 . . 90.2(6) ?
F1 P1 F2 . . 88.9(5) ?
F3 P1 F2 . . 88.8(6) ?
F6 P1 F2 . . 90.8(5) ?
F5 P1 F2 . . 179.3(6) ?
F4 P1 F2 . . 89.4(6) ?



# start Validation Reply Form
_vrf_PLAT342_I                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0246 Ang.  
RESPONSE: This is due to large amount of disorder associated with the solvent molecules.
;
# end Validation Reply Form_exptl_crystal_recrystallization_method 
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive, Light-sensitive, Photo-sensitive'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane and diethyl ether'
