# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_CBL-3I
_database_code_depnum_ccdc_archive 'CCDC 1575078'
_audit_update_record             
;
2019-02-16 deposited with the CCDC.	2020-04-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H50 Cu6 I6 N4 P2'
_chemical_formula_sum            'C44 H50 Cu6 I6 N4 P2'
_chemical_formula_weight         1839.46

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_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                   12.7527(40)
_cell_length_b                   13.5827(38)
_cell_length_c                   15.2564(41)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.4404(139)
_cell_angle_gamma                90.00
_cell_volume                     2637.9(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6006
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.47

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    2.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1728
_exptl_absorpt_coefficient_mu    5.982
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.2864
_exptl_absorpt_correction_T_max  0.3478
_exptl_absorpt_process_details   Process-auto

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            24543
_diffrn_reflns_av_R_equivalents  0.0953
_diffrn_reflns_av_sigmaI/netI    0.1156
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         27.47
_reflns_number_total             6003
_reflns_number_gt                5280
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0595P)²+2.9247P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0087(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6003
_refine_ls_number_parameters     285
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0536
_refine_ls_wR_factor_ref         0.1304
_refine_ls_wR_factor_gt          0.1263
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.79071(6) 0.23855(5) 0.53162(5) 0.0356(2) Uani 1 1 d . . .
Cu2 Cu 0.92163(5) 0.23149(4) 0.42393(5) 0.02890(18) Uani 1 1 d . . .
Cu3 Cu 0.93143(7) 0.07694(6) 0.53980(6) 0.0455(2) Uani 1 1 d . . .
I1 I 1.00175(3) 0.26459(3) 0.58240(2) 0.03296(14) Uani 1 1 d . . .
I2 I 0.73966(3) 0.07080(3) 0.59687(3) 0.04066(15) Uani 1 1 d . . .
I3 I 0.94926(3) 0.05158(2) 0.36615(2) 0.03468(15) Uani 1 1 d . . .
P1 P 0.76255(10) 0.30886(8) 0.38054(8) 0.0197(3) Uani 1 1 d . . .
C1 C 0.6312(4) 0.2595(3) 0.3550(3) 0.0249(11) Uani 1 1 d . . .
C2 C 0.5457(4) 0.3201(4) 0.3308(4) 0.0307(12) Uani 1 1 d . . .
H2A H 0.5560 0.3869 0.3211 0.037 Uiso 1 1 calc R . .
C3 C 0.4455(5) 0.2804(5) 0.3212(4) 0.0374(14) Uani 1 1 d . . .
H3A H 0.3889 0.3206 0.3039 0.045 Uiso 1 1 calc R . .
C4 C 0.4293(5) 0.1836(5) 0.3366(4) 0.0432(15) Uani 1 1 d . . .
H4A H 0.3616 0.1581 0.3314 0.052 Uiso 1 1 calc R . .
C5 C 0.5119(6) 0.1235(5) 0.3597(5) 0.0486(17) Uani 1 1 d . . .
H5A H 0.5000 0.0571 0.3704 0.058 Uiso 1 1 calc R . .
C6 C 0.6137(5) 0.1600(4) 0.3676(4) 0.0379(14) Uani 1 1 d . . .
H6A H 0.6699 0.1179 0.3812 0.046 Uiso 1 1 calc R . .
C7 C 0.7339(4) 0.4325(3) 0.4226(3) 0.0211(10) Uani 1 1 d . . .
C8 C 0.7348(4) 0.5146(4) 0.3677(4) 0.0299(11) Uani 1 1 d . . .
H8A H 0.7499 0.5065 0.3092 0.036 Uiso 1 1 calc R . .
C9 C 0.7135(5) 0.6077(4) 0.3986(4) 0.0412(15) Uani 1 1 d . . .
H9A H 0.7134 0.6615 0.3608 0.049 Uiso 1 1 calc R . .
C10 C 0.6926(5) 0.6207(4) 0.4847(4) 0.0408(14) Uani 1 1 d . . .
H10A H 0.6803 0.6835 0.5061 0.049 Uiso 1 1 calc R . .
C11 C 0.6897(5) 0.5398(4) 0.5397(4) 0.0386(14) Uani 1 1 d . . .
H11A H 0.6738 0.5488 0.5979 0.046 Uiso 1 1 calc R . .
C12 C 0.7103(4) 0.4454(3) 0.5097(4) 0.0247(11) Uani 1 1 d . . .
N1 N 0.7022(3) 0.3607(3) 0.5676(3) 0.0275(9) Uani 1 1 d . . .
C13 C 0.5893(5) 0.3329(5) 0.5702(4) 0.0390(13) Uani 1 1 d . . .
H13A H 0.5507 0.3869 0.5930 0.059 Uiso 1 1 calc R . .
H13B H 0.5830 0.2765 0.6075 0.059 Uiso 1 1 calc R . .
H13C H 0.5616 0.3174 0.5120 0.059 Uiso 1 1 calc R . .
C14 C 0.7430(5) 0.3808(5) 0.6587(4) 0.0426(15) Uani 1 1 d . . .
H14A H 0.6978 0.4270 0.6854 0.064 Uiso 1 1 calc R . .
H14B H 0.8125 0.4077 0.6580 0.064 Uiso 1 1 calc R . .
H14C H 0.7451 0.3206 0.6917 0.064 Uiso 1 1 calc R . .
C15 C 0.8130(4) 0.3357(3) 0.2726(3) 0.0218(10) Uani 1 1 d . . .
C16 C 0.7448(4) 0.3488(4) 0.1985(4) 0.0284(11) Uani 1 1 d . . .
H16A H 0.6727 0.3447 0.2039 0.034 Uiso 1 1 calc R . .
C17 C 0.7831(5) 0.3678(4) 0.1163(4) 0.0340(13) Uani 1 1 d . . .
H17A H 0.7368 0.3756 0.0673 0.041 Uiso 1 1 calc R . .
C18 C 0.8884(5) 0.3748(4) 0.1082(4) 0.0375(13) Uani 1 1 d . . .
H18A H 0.9143 0.3883 0.0538 0.045 Uiso 1 1 calc R . .
C19 C 0.9574(5) 0.3618(4) 0.1812(4) 0.0352(13) Uani 1 1 d . . .
H19A H 1.0293 0.3661 0.1750 0.042 Uiso 1 1 calc R . .
C20 C 0.9209(4) 0.3424(3) 0.2632(3) 0.0235(10) Uani 1 1 d . . .
N2 N 0.9937(3) 0.3325(3) 0.3402(3) 0.0278(9) Uani 1 1 d . . .
C21 C 1.0114(5) 0.4308(4) 0.3816(4) 0.0393(14) Uani 1 1 d . . .
H21A H 1.0374 0.4756 0.3393 0.059 Uiso 1 1 calc R . .
H21B H 1.0617 0.4250 0.4306 0.059 Uiso 1 1 calc R . .
H21C H 0.9463 0.4553 0.4014 0.059 Uiso 1 1 calc R . .
C22 C 1.0968(5) 0.2904(5) 0.3210(4) 0.0440(15) Uani 1 1 d . . .
H22A H 1.1337 0.3359 0.2858 0.066 Uiso 1 1 calc R . .
H22B H 1.0864 0.2296 0.2897 0.066 Uiso 1 1 calc R . .
H22C H 1.1373 0.2785 0.3751 0.066 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.098(4) . ?
Cu1 Cu2 2.4135(13) . ?
Cu1 P1 2.5008(15) . ?
Cu1 I2 2.5854(9) . ?
Cu1 I1 2.7782(11) . ?
Cu1 Cu3 2.8334(11) . ?
Cu2 N2 2.121(5) . ?
Cu2 P1 2.3447(14) . ?
Cu2 I1 2.6067(10) . ?
Cu2 I3 2.6287(8) . ?
Cu2 Cu3 2.7424(11) . ?
Cu3 I2 2.6461(12) . ?
Cu3 I3 2.6756(10) 3_756 ?
Cu3 I3 2.6947(11) . ?
Cu3 I1 2.7664(10) . ?
Cu3 Cu3 3.0259(18) 3_756 ?
I3 Cu3 2.6756(10) 3_756 ?
P1 C1 1.824(5) . ?
P1 C15 1.840(5) . ?
P1 C7 1.843(5) . ?
C1 C6 1.384(7) . ?
C1 C2 1.398(7) . ?
C2 C3 1.386(8) . ?
C2 H2A 0.9300 . ?
C3 C4 1.353(9) . ?
C3 H3A 0.9300 . ?
C4 C5 1.363(9) . ?
C4 H4A 0.9300 . ?
C5 C6 1.388(9) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C12 1.391(8) . ?
C7 C8 1.395(7) . ?
C8 C9 1.382(8) . ?
C8 H8A 0.9300 . ?
C9 C10 1.367(9) . ?
C9 H9A 0.9300 . ?
C10 C11 1.385(8) . ?
C10 H10A 0.9300 . ?
C11 C12 1.393(7) . ?
C11 H11A 0.9300 . ?
C12 N1 1.458(6) . ?
N1 C14 1.479(7) . ?
N1 C13 1.491(7) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C20 1.395(7) . ?
C15 C16 1.396(7) . ?
C16 C17 1.397(8) . ?
C16 H16A 0.9300 . ?
C17 C18 1.360(9) . ?
C17 H17A 0.9300 . ?
C18 C19 1.388(8) . ?
C18 H18A 0.9300 . ?
C19 C20 1.386(8) . ?
C19 H19A 0.9300 . ?
C20 N2 1.459(6) . ?
N2 C22 1.479(7) . ?
N2 C21 1.489(7) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?

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 Cu2 127.92(13) . . ?
N1 Cu1 P1 83.66(12) . . ?
Cu2 Cu1 P1 56.96(4) . . ?
N1 Cu1 I2 116.37(13) . . ?
Cu2 Cu1 I2 115.31(3) . . ?
P1 Cu1 I2 131.75(4) . . ?
N1 Cu1 I1 110.70(12) . . ?
Cu2 Cu1 I1 59.79(3) . . ?
P1 Cu1 I1 106.95(5) . . ?
I2 Cu1 I1 105.48(3) . . ?
N1 Cu1 Cu3 161.85(12) . . ?
Cu2 Cu1 Cu3 62.42(3) . . ?
P1 Cu1 Cu3 113.08(5) . . ?
I2 Cu1 Cu3 58.24(3) . . ?
I1 Cu1 Cu3 59.06(3) . . ?
N2 Cu2 P1 86.51(12) . . ?
N2 Cu2 Cu1 136.61(12) . . ?
P1 Cu2 Cu1 63.40(4) . . ?
N2 Cu2 I1 106.68(12) . . ?
P1 Cu2 I1 117.96(5) . . ?
Cu1 Cu2 I1 67.07(3) . . ?
N2 Cu2 I3 109.12(13) . . ?
P1 Cu2 I3 116.95(4) . . ?
Cu1 Cu2 I3 112.17(3) . . ?
I1 Cu2 I3 114.73(3) . . ?
N2 Cu2 Cu3 151.47(12) . . ?
P1 Cu2 Cu3 122.03(5) . . ?
Cu1 Cu2 Cu3 66.31(3) . . ?
I1 Cu2 Cu3 62.23(3) . . ?
I3 Cu2 Cu3 60.18(3) . . ?
I2 Cu3 I3 108.06(3) . 3_756 ?
I2 Cu3 I3 116.98(4) . . ?
I3 Cu3 I3 111.41(4) 3_756 . ?
I2 Cu3 Cu2 103.23(3) . . ?
I3 Cu3 Cu2 147.95(4) 3_756 . ?
I3 Cu3 Cu2 57.82(3) . . ?
I2 Cu3 I1 104.16(3) . . ?
I3 Cu3 I1 108.01(4) 3_756 . ?
I3 Cu3 I1 107.66(3) . . ?
Cu2 Cu3 I1 56.48(3) . . ?
I2 Cu3 Cu1 56.18(3) . . ?
I3 Cu3 Cu1 150.15(4) 3_756 . ?
I3 Cu3 Cu1 98.41(4) . . ?
Cu2 Cu3 Cu1 51.27(3) . . ?
I1 Cu3 Cu1 59.47(3) . . ?
I2 Cu3 Cu3 132.70(5) . 3_756 ?
I3 Cu3 Cu3 56.01(3) 3_756 3_756 ?
I3 Cu3 Cu3 55.41(3) . 3_756 ?
Cu2 Cu3 Cu3 105.97(5) . 3_756 ?
I1 Cu3 Cu3 122.93(5) . 3_756 ?
Cu1 Cu3 Cu3 153.80(5) . 3_756 ?
Cu2 I1 Cu3 61.29(2) . . ?
Cu2 I1 Cu1 53.14(3) . . ?
Cu3 I1 Cu1 61.46(2) . . ?
Cu1 I2 Cu3 65.57(3) . . ?
Cu2 I3 Cu3 120.66(3) . 3_756 ?
Cu2 I3 Cu3 62.00(2) . . ?
Cu3 I3 Cu3 68.59(4) 3_756 . ?
C1 P1 C15 104.3(2) . . ?
C1 P1 C7 102.2(2) . . ?
C15 P1 C7 102.6(2) . . ?
C1 P1 Cu2 131.55(16) . . ?
C15 P1 Cu2 89.92(16) . . ?
C7 P1 Cu2 119.78(15) . . ?
C1 P1 Cu1 97.80(18) . . ?
C15 P1 Cu1 149.54(16) . . ?
C7 P1 Cu1 92.73(17) . . ?
Cu2 P1 Cu1 59.64(4) . . ?
C6 C1 C2 118.8(5) . . ?
C6 C1 P1 118.8(4) . . ?
C2 C1 P1 122.1(4) . . ?
C3 C2 C1 119.9(5) . . ?
C3 C2 H2A 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C4 C3 C2 120.5(5) . . ?
C4 C3 H3A 119.7 . . ?
C2 C3 H3A 119.7 . . ?
C3 C4 C5 120.2(6) . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 H4A 119.9 . . ?
C4 C5 C6 120.8(6) . . ?
C4 C5 H5A 119.6 . . ?
C6 C5 H5A 119.6 . . ?
C1 C6 C5 119.6(6) . . ?
C1 C6 H6A 120.2 . . ?
C5 C6 H6A 120.2 . . ?
C12 C7 C8 118.9(4) . . ?
C12 C7 P1 120.4(4) . . ?
C8 C7 P1 120.7(4) . . ?
C9 C8 C7 121.2(5) . . ?
C9 C8 H8A 119.4 . . ?
C7 C8 H8A 119.4 . . ?
C10 C9 C8 120.0(5) . . ?
C10 C9 H9A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C9 C10 C11 119.6(5) . . ?
C9 C10 H10A 120.2 . . ?
C11 C10 H10A 120.2 . . ?
C10 C11 C12 121.3(6) . . ?
C10 C11 H11A 119.4 . . ?
C12 C11 H11A 119.4 . . ?
C7 C12 C11 119.0(5) . . ?
C7 C12 N1 120.5(4) . . ?
C11 C12 N1 120.4(5) . . ?
C12 N1 C14 113.0(4) . . ?
C12 N1 C13 108.6(4) . . ?
C14 N1 C13 107.9(4) . . ?
C12 N1 Cu1 114.0(3) . . ?
C14 N1 Cu1 103.1(3) . . ?
C13 N1 Cu1 110.0(3) . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 118.6(5) . . ?
C20 C15 P1 120.3(4) . . ?
C16 C15 P1 121.1(4) . . ?
C15 C16 C17 121.1(5) . . ?
C15 C16 H16A 119.4 . . ?
C17 C16 H16A 119.4 . . ?
C18 C17 C16 119.6(5) . . ?
C18 C17 H17A 120.2 . . ?
C16 C17 H17A 120.2 . . ?
C17 C18 C19 120.0(6) . . ?
C17 C18 H18A 120.0 . . ?
C19 C18 H18A 120.0 . . ?
C20 C19 C18 121.2(6) . . ?
C20 C19 H19A 119.4 . . ?
C18 C19 H19A 119.4 . . ?
C19 C20 C15 119.4(5) . . ?
C19 C20 N2 120.8(5) . . ?
C15 C20 N2 119.7(5) . . ?
C20 N2 C22 114.0(5) . . ?
C20 N2 C21 109.3(4) . . ?
C22 N2 C21 108.5(5) . . ?
C20 N2 Cu2 105.5(3) . . ?
C22 N2 Cu2 107.0(3) . . ?
C21 N2 Cu2 112.6(4) . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C22 H22A 109.5 . . ?
N2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Cu1 Cu2 N2 3.4(2) . . . . ?
P1 Cu1 Cu2 N2 51.02(17) . . . . ?
I2 Cu1 Cu2 N2 175.85(16) . . . . ?
I1 Cu1 Cu2 N2 -90.35(17) . . . . ?
Cu3 Cu1 Cu2 N2 -158.83(17) . . . . ?
N1 Cu1 Cu2 P1 -47.65(15) . . . . ?
I2 Cu1 Cu2 P1 124.83(5) . . . . ?
I1 Cu1 Cu2 P1 -141.37(4) . . . . ?
Cu3 Cu1 Cu2 P1 150.15(4) . . . . ?
N1 Cu1 Cu2 I1 93.72(15) . . . . ?
P1 Cu1 Cu2 I1 141.37(4) . . . . ?
I2 Cu1 Cu2 I1 -93.80(3) . . . . ?
Cu3 Cu1 Cu2 I1 -68.47(3) . . . . ?
N1 Cu1 Cu2 I3 -157.72(15) . . . . ?
P1 Cu1 Cu2 I3 -110.07(4) . . . . ?
I2 Cu1 Cu2 I3 14.75(5) . . . . ?
I1 Cu1 Cu2 I3 108.55(3) . . . . ?
Cu3 Cu1 Cu2 I3 40.08(3) . . . . ?
N1 Cu1 Cu2 Cu3 162.19(16) . . . . ?
P1 Cu1 Cu2 Cu3 -150.15(4) . . . . ?
I2 Cu1 Cu2 Cu3 -25.33(4) . . . . ?
I1 Cu1 Cu2 Cu3 68.47(3) . . . . ?
N2 Cu2 Cu3 I2 171.5(3) . . . . ?
P1 Cu2 Cu3 I2 -8.82(6) . . . . ?
Cu1 Cu2 Cu3 I2 22.84(3) . . . . ?
I1 Cu2 Cu3 I2 98.38(4) . . . . ?
I3 Cu2 Cu3 I2 -113.74(4) . . . . ?
N2 Cu2 Cu3 I3 4.2(3) . . . 3_756 ?
P1 Cu2 Cu3 I3 -176.16(7) . . . 3_756 ?
Cu1 Cu2 Cu3 I3 -144.50(8) . . . 3_756 ?
I1 Cu2 Cu3 I3 -68.96(7) . . . 3_756 ?
I3 Cu2 Cu3 I3 78.91(8) . . . 3_756 ?
N2 Cu2 Cu3 I3 -74.7(3) . . . . ?
P1 Cu2 Cu3 I3 104.93(5) . . . . ?
Cu1 Cu2 Cu3 I3 136.59(4) . . . . ?
I1 Cu2 Cu3 I3 -147.88(3) . . . . ?
N2 Cu2 Cu3 I1 73.2(3) . . . . ?
P1 Cu2 Cu3 I1 -107.20(5) . . . . ?
Cu1 Cu2 Cu3 I1 -75.54(3) . . . . ?
I3 Cu2 Cu3 I1 147.88(3) . . . . ?
N2 Cu2 Cu3 Cu1 148.7(3) . . . . ?
P1 Cu2 Cu3 Cu1 -31.66(5) . . . . ?
I1 Cu2 Cu3 Cu1 75.54(3) . . . . ?
I3 Cu2 Cu3 Cu1 -136.59(4) . . . . ?
N2 Cu2 Cu3 Cu3 -46.1(3) . . . 3_756 ?
P1 Cu2 Cu3 Cu3 133.55(5) . . . 3_756 ?
Cu1 Cu2 Cu3 Cu3 165.20(5) . . . 3_756 ?
I1 Cu2 Cu3 Cu3 -119.26(5) . . . 3_756 ?
I3 Cu2 Cu3 Cu3 28.62(4) . . . 3_756 ?
N1 Cu1 Cu3 I2 77.8(4) . . . . ?
Cu2 Cu1 Cu3 I2 -152.95(4) . . . . ?
P1 Cu1 Cu3 I2 -125.98(5) . . . . ?
I1 Cu1 Cu3 I2 137.47(3) . . . . ?
N1 Cu1 Cu3 I3 12.5(4) . . . 3_756 ?
Cu2 Cu1 Cu3 I3 141.74(8) . . . 3_756 ?
P1 Cu1 Cu3 I3 168.71(7) . . . 3_756 ?
I2 Cu1 Cu3 I3 -65.31(8) . . . 3_756 ?
I1 Cu1 Cu3 I3 72.16(8) . . . 3_756 ?
N1 Cu1 Cu3 I3 -165.3(4) . . . . ?
Cu2 Cu1 Cu3 I3 -36.01(3) . . . . ?
P1 Cu1 Cu3 I3 -9.05(5) . . . . ?
I2 Cu1 Cu3 I3 116.93(4) . . . . ?
I1 Cu1 Cu3 I3 -105.60(4) . . . . ?
N1 Cu1 Cu3 Cu2 -129.2(4) . . . . ?
P1 Cu1 Cu3 Cu2 26.97(4) . . . . ?
I2 Cu1 Cu3 Cu2 152.95(4) . . . . ?
I1 Cu1 Cu3 Cu2 -69.58(3) . . . . ?
N1 Cu1 Cu3 I1 -59.7(4) . . . . ?
Cu2 Cu1 Cu3 I1 69.58(3) . . . . ?
P1 Cu1 Cu3 I1 96.55(5) . . . . ?
I2 Cu1 Cu3 I1 -137.47(3) . . . . ?
N1 Cu1 Cu3 Cu3 -163.0(4) . . . 3_756 ?
Cu2 Cu1 Cu3 Cu3 -33.78(11) . . . 3_756 ?
P1 Cu1 Cu3 Cu3 -6.81(13) . . . 3_756 ?
I2 Cu1 Cu3 Cu3 119.17(12) . . . 3_756 ?
I1 Cu1 Cu3 Cu3 -103.36(12) . . . 3_756 ?
N2 Cu2 I1 Cu3 -151.49(13) . . . . ?
P1 Cu2 I1 Cu3 113.52(5) . . . . ?
Cu1 Cu2 I1 Cu3 74.32(3) . . . . ?
I3 Cu2 I1 Cu3 -30.53(3) . . . . ?
N2 Cu2 I1 Cu1 134.18(13) . . . . ?
P1 Cu2 I1 Cu1 39.19(4) . . . . ?
I3 Cu2 I1 Cu1 -104.85(3) . . . . ?
Cu3 Cu2 I1 Cu1 -74.32(3) . . . . ?
I2 Cu3 I1 Cu2 -96.66(4) . . . . ?
I3 Cu3 I1 Cu2 148.61(4) 3_756 . . . ?
I3 Cu3 I1 Cu2 28.18(3) . . . . ?
Cu1 Cu3 I1 Cu2 -61.27(4) . . . . ?
Cu3 Cu3 I1 Cu2 87.94(6) 3_756 . . . ?
I2 Cu3 I1 Cu1 -35.40(3) . . . . ?
I3 Cu3 I1 Cu1 -150.12(4) 3_756 . . . ?
I3 Cu3 I1 Cu1 89.45(4) . . . . ?
Cu2 Cu3 I1 Cu1 61.27(4) . . . . ?
Cu3 Cu3 I1 Cu1 149.21(6) 3_756 . . . ?
N1 Cu1 I1 Cu2 -122.70(13) . . . . ?
P1 Cu1 I1 Cu2 -33.17(4) . . . . ?
I2 Cu1 I1 Cu2 110.61(3) . . . . ?
Cu3 Cu1 I1 Cu2 74.00(3) . . . . ?
N1 Cu1 I1 Cu3 163.30(13) . . . . ?
Cu2 Cu1 I1 Cu3 -74.00(3) . . . . ?
P1 Cu1 I1 Cu3 -107.17(4) . . . . ?
I2 Cu1 I1 Cu3 36.61(3) . . . . ?
N1 Cu1 I2 Cu3 -160.14(14) . . . . ?
Cu2 Cu1 I2 Cu3 26.48(4) . . . . ?
P1 Cu1 I2 Cu3 93.76(6) . . . . ?
I1 Cu1 I2 Cu3 -36.99(3) . . . . ?
I3 Cu3 I2 Cu1 151.60(4) 3_756 . . . ?
I3 Cu3 I2 Cu1 -81.75(3) . . . . ?
Cu2 Cu3 I2 Cu1 -21.37(3) . . . . ?
I1 Cu3 I2 Cu1 36.91(3) . . . . ?
Cu3 Cu3 I2 Cu1 -148.35(7) 3_756 . . . ?
N2 Cu2 I3 Cu3 113.55(12) . . . 3_756 ?
P1 Cu2 I3 Cu3 -150.49(5) . . . 3_756 ?
Cu1 Cu2 I3 Cu3 -80.08(5) . . . 3_756 ?
I1 Cu2 I3 Cu3 -6.06(5) . . . 3_756 ?
Cu3 Cu2 I3 Cu3 -37.26(5) . . . 3_756 ?
N2 Cu2 I3 Cu3 150.81(12) . . . . ?
P1 Cu2 I3 Cu3 -113.22(6) . . . . ?
Cu1 Cu2 I3 Cu3 -42.82(4) . . . . ?
I1 Cu2 I3 Cu3 31.20(3) . . . . ?
I2 Cu3 I3 Cu2 89.03(3) . . . . ?
I3 Cu3 I3 Cu2 -145.99(4) 3_756 . . . ?
I1 Cu3 I3 Cu2 -27.73(3) . . . . ?
Cu1 Cu3 I3 Cu2 32.82(3) . . . . ?
Cu3 Cu3 I3 Cu2 -145.99(4) 3_756 . . . ?
I2 Cu3 I3 Cu3 -124.98(5) . . . 3_756 ?
I3 Cu3 I3 Cu3 0.0 3_756 . . 3_756 ?
Cu2 Cu3 I3 Cu3 145.99(4) . . . 3_756 ?
I1 Cu3 I3 Cu3 118.26(5) . . . 3_756 ?
Cu1 Cu3 I3 Cu3 178.80(5) . . . 3_756 ?
N2 Cu2 P1 C1 140.3(3) . . . . ?
Cu1 Cu2 P1 C1 -72.0(2) . . . . ?
I1 Cu2 P1 C1 -112.6(2) . . . . ?
I3 Cu2 P1 C1 30.6(2) . . . . ?
Cu3 Cu2 P1 C1 -39.5(3) . . . . ?
N2 Cu2 P1 C15 31.12(19) . . . . ?
Cu1 Cu2 P1 C15 178.78(15) . . . . ?
I1 Cu2 P1 C15 138.17(14) . . . . ?
I3 Cu2 P1 C15 -78.58(15) . . . . ?
Cu3 Cu2 P1 C15 -148.71(15) . . . . ?
N2 Cu2 P1 C7 -73.4(2) . . . . ?
Cu1 Cu2 P1 C7 74.2(2) . . . . ?
I1 Cu2 P1 C7 33.6(2) . . . . ?
I3 Cu2 P1 C7 176.89(19) . . . . ?
Cu3 Cu2 P1 C7 106.8(2) . . . . ?
N2 Cu2 P1 Cu1 -147.66(12) . . . . ?
I1 Cu2 P1 Cu1 -40.61(4) . . . . ?
I3 Cu2 P1 Cu1 102.64(4) . . . . ?
Cu3 Cu2 P1 Cu1 32.52(5) . . . . ?
N1 Cu1 P1 C1 -81.8(2) . . . . ?
Cu2 Cu1 P1 C1 134.07(17) . . . . ?
I2 Cu1 P1 C1 38.16(17) . . . . ?
I1 Cu1 P1 C1 168.40(16) . . . . ?
Cu3 Cu1 P1 C1 105.42(16) . . . . ?
N1 Cu1 P1 C15 141.7(3) . . . . ?
Cu2 Cu1 P1 C15 -2.4(3) . . . . ?
I2 Cu1 P1 C15 -98.3(3) . . . . ?
I1 Cu1 P1 C15 31.9(3) . . . . ?
Cu3 Cu1 P1 C15 -31.1(3) . . . . ?
N1 Cu1 P1 C7 20.83(19) . . . . ?
Cu2 Cu1 P1 C7 -123.25(16) . . . . ?
I2 Cu1 P1 C7 140.83(16) . . . . ?
I1 Cu1 P1 C7 -88.92(16) . . . . ?
Cu3 Cu1 P1 C7 -151.90(16) . . . . ?
N1 Cu1 P1 Cu2 144.09(12) . . . . ?
I2 Cu1 P1 Cu2 -95.92(5) . . . . ?
I1 Cu1 P1 Cu2 34.33(3) . . . . ?
Cu3 Cu1 P1 Cu2 -28.65(4) . . . . ?
C15 P1 C1 C6 108.2(5) . . . . ?
C7 P1 C1 C6 -145.2(5) . . . . ?
Cu2 P1 C1 C6 5.3(6) . . . . ?
Cu1 P1 C1 C6 -50.7(5) . . . . ?
C15 P1 C1 C2 -77.6(5) . . . . ?
C7 P1 C1 C2 29.0(5) . . . . ?
Cu2 P1 C1 C2 179.4(4) . . . . ?
Cu1 P1 C1 C2 123.5(5) . . . . ?
C6 C1 C2 C3 1.0(9) . . . . ?
P1 C1 C2 C3 -173.1(5) . . . . ?
C1 C2 C3 C4 1.2(9) . . . . ?
C2 C3 C4 C5 -1.6(10) . . . . ?
C3 C4 C5 C6 -0.2(11) . . . . ?
C2 C1 C6 C5 -2.8(9) . . . . ?
P1 C1 C6 C5 171.5(5) . . . . ?
C4 C5 C6 C1 2.5(10) . . . . ?
C1 P1 C7 C12 82.9(4) . . . . ?
C15 P1 C7 C12 -169.2(4) . . . . ?
Cu2 P1 C7 C12 -72.0(4) . . . . ?
Cu1 P1 C7 C12 -15.7(4) . . . . ?
C1 P1 C7 C8 -96.7(4) . . . . ?
C15 P1 C7 C8 11.2(5) . . . . ?
Cu2 P1 C7 C8 108.5(4) . . . . ?
Cu1 P1 C7 C8 164.7(4) . . . . ?
C12 C7 C8 C9 0.5(8) . . . . ?
P1 C7 C8 C9 -179.9(4) . . . . ?
C7 C8 C9 C10 0.9(9) . . . . ?
C8 C9 C10 C11 -1.9(10) . . . . ?
C9 C10 C11 C12 1.5(10) . . . . ?
C8 C7 C12 C11 -0.9(7) . . . . ?
P1 C7 C12 C11 179.5(4) . . . . ?
C8 C7 C12 N1 176.2(5) . . . . ?
P1 C7 C12 N1 -3.4(6) . . . . ?
C10 C11 C12 C7 -0.1(9) . . . . ?
C10 C11 C12 N1 -177.2(5) . . . . ?
C7 C12 N1 C14 143.6(5) . . . . ?
C11 C12 N1 C14 -39.4(7) . . . . ?
C7 C12 N1 C13 -96.7(6) . . . . ?
C11 C12 N1 C13 80.3(6) . . . . ?
C7 C12 N1 Cu1 26.3(6) . . . . ?
C11 C12 N1 Cu1 -156.7(4) . . . . ?
Cu2 Cu1 N1 C12 10.8(4) . . . . ?
P1 Cu1 N1 C12 -27.8(3) . . . . ?
I2 Cu1 N1 C12 -161.6(3) . . . . ?
I1 Cu1 N1 C12 78.0(3) . . . . ?
Cu3 Cu1 N1 C12 130.3(4) . . . . ?
Cu2 Cu1 N1 C14 -112.1(3) . . . . ?
P1 Cu1 N1 C14 -150.6(3) . . . . ?
I2 Cu1 N1 C14 75.5(4) . . . . ?
I1 Cu1 N1 C14 -44.9(4) . . . . ?
Cu3 Cu1 N1 C14 7.5(6) . . . . ?
Cu2 Cu1 N1 C13 133.1(3) . . . . ?
P1 Cu1 N1 C13 94.5(3) . . . . ?
I2 Cu1 N1 C13 -39.3(4) . . . . ?
I1 Cu1 N1 C13 -159.7(3) . . . . ?
Cu3 Cu1 N1 C13 -107.4(5) . . . . ?
C1 P1 C15 C20 -158.1(4) . . . . ?
C7 P1 C15 C20 95.7(4) . . . . ?
Cu2 P1 C15 C20 -24.9(4) . . . . ?
Cu1 P1 C15 C20 -22.8(6) . . . . ?
C1 P1 C15 C16 21.3(4) . . . . ?
C7 P1 C15 C16 -85.0(4) . . . . ?
Cu2 P1 C15 C16 154.5(4) . . . . ?
Cu1 P1 C15 C16 156.6(3) . . . . ?
C20 C15 C16 C17 0.3(7) . . . . ?
P1 C15 C16 C17 -179.1(4) . . . . ?
C15 C16 C17 C18 -0.7(8) . . . . ?
C16 C17 C18 C19 0.8(8) . . . . ?
C17 C18 C19 C20 -0.6(8) . . . . ?
C18 C19 C20 C15 0.2(8) . . . . ?
C18 C19 C20 N2 -177.7(5) . . . . ?
C16 C15 C20 C19 0.0(7) . . . . ?
P1 C15 C20 C19 179.4(4) . . . . ?
C16 C15 C20 N2 177.9(4) . . . . ?
P1 C15 C20 N2 -2.7(6) . . . . ?
C19 C20 N2 C22 -32.1(6) . . . . ?
C15 C20 N2 C22 150.0(5) . . . . ?
C19 C20 N2 C21 89.5(6) . . . . ?
C15 C20 N2 C21 -88.4(5) . . . . ?
C19 C20 N2 Cu2 -149.1(4) . . . . ?
C15 C20 N2 Cu2 33.0(5) . . . . ?
P1 Cu2 N2 C20 -38.7(3) . . . . ?
Cu1 Cu2 N2 C20 -82.8(3) . . . . ?
I1 Cu2 N2 C20 -156.9(3) . . . . ?
I3 Cu2 N2 C20 78.6(3) . . . . ?
Cu3 Cu2 N2 C20 141.0(2) . . . . ?
P1 Cu2 N2 C22 -160.4(4) . . . . ?
Cu1 Cu2 N2 C22 155.4(3) . . . . ?
I1 Cu2 N2 C22 81.4(4) . . . . ?
I3 Cu2 N2 C22 -43.1(4) . . . . ?
Cu3 Cu2 N2 C22 19.3(5) . . . . ?
P1 Cu2 N2 C21 80.4(3) . . . . ?
Cu1 Cu2 N2 C21 36.3(4) . . . . ?
I1 Cu2 N2 C21 -37.7(4) . . . . ?
I3 Cu2 N2 C21 -162.2(3) . . . . ?
Cu3 Cu2 N2 C21 -99.9(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C16 H16A I1 0.93 3.15 3.802(5) 129.0 4_565
C19 H19A I2 0.93 3.12 4.001(6) 158.8 4_665
C21 H21B I1 0.96 3.30 3.814(6) 115.4 .
C22 H22B I3 0.96 3.24 3.833(7) 121.6 .

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         2.772
_refine_diff_density_min         -2.281
_refine_diff_density_rms         0.218
