# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_compound_1
_database_code_depnum_ccdc_archive 'CCDC 1922347'
loop_
_audit_author_name
_audit_author_address
'Jose Martinez-Lillo'
;University of Valencia 
Spain
;
_audit_update_record             
;
2019-06-11 deposited with the CCDC.	2019-08-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C16 H36 N), Ir Cl6'
_chemical_formula_sum            'C32 H72 Cl6 Ir N2'
_chemical_formula_weight         889.81

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.9603(7)
_cell_length_b                   18.0756(7)
_cell_length_c                   17.0086(6)
_cell_angle_alpha                90
_cell_angle_beta                 113.4515(18)
_cell_angle_gamma                90
_cell_volume                     3937.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    10333
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      35.09

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            red-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_F_000             1828
_exptl_transmission_factor_min   0.681
_exptl_transmission_factor_max   0.746
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.054
_exptl_absorpt_coefficient_mu    3.822
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   Sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            114370
_diffrn_reflns_av_unetI/netI     0.0123
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.253
_diffrn_reflns_theta_max         29.566
_diffrn_reflns_theta_full        25.242
_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             5519
_reflns_number_gt                5309
_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'
_computing_cell_refinement       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    diamond
_computing_publication_material  diamond

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0330P)²+0.2576P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5519
_refine_ls_number_parameters     187
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0158
_refine_ls_R_factor_gt           0.0124
_refine_ls_wR_factor_ref         0.0553
_refine_ls_wR_factor_gt          0.0393
_refine_ls_goodness_of_fit_ref   1.332
_refine_ls_restrained_S_all      1.332
_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
Ir1 Ir 0.5000 0.37120(2) 0.7500 0.01179(4) Uani 1 2 d S T P . .
Cl1 Cl 0.5000 0.50011(3) 0.7500 0.01708(11) Uani 1 2 d S T P . .
Cl2 Cl 0.58031(4) 0.37303(2) 0.65360(3) 0.01895(9) Uani 1 1 d . . . . .
Cl3 Cl 0.5000 0.24215(3) 0.7500 0.01982(11) Uani 1 2 d S T P . .
Cl4 Cl 0.66225(4) 0.37121(2) 0.86377(3) 0.01873(9) Uani 1 1 d . . . . .
N1 N 0.35919(11) 0.64902(8) 0.87540(9) 0.0134(2) Uani 1 1 d . . . . .
C1 C 0.73880(14) 0.55680(10) 0.96566(12) 0.0212(3) Uani 1 1 d . . . . .
H1A H 0.7819 0.5149 0.9965 0.032 Uiso 1 1 calc R U . . .
H1B H 0.7732 0.6032 0.9917 0.032 Uiso 1 1 calc R U . . .
H1C H 0.7297 0.5553 0.9055 0.032 Uiso 1 1 calc R U . . .
C2 C 0.63272(13) 0.55227(9) 0.97078(10) 0.0169(3) Uani 1 1 d . . . . .
H2A H 0.6429 0.5525 1.0318 0.020 Uiso 1 1 calc R U . . .
H2B H 0.5993 0.5047 0.9456 0.020 Uiso 1 1 calc R U . . .
C3 C 0.55897(14) 0.61595(9) 0.92427(11) 0.0157(3) Uani 1 1 d . . . . .
H3A H 0.5843 0.6631 0.9552 0.019 Uiso 1 1 calc R U . . .
H3B H 0.5556 0.6213 0.8653 0.019 Uiso 1 1 calc R U . . .
C4 C 0.45154(13) 0.59708(9) 0.92192(10) 0.0150(3) Uani 1 1 d . . . . .
H4A H 0.4585 0.5926 0.9820 0.018 Uiso 1 1 calc R U . . .
H4B H 0.4324 0.5475 0.8955 0.018 Uiso 1 1 calc R U . . .
C5 C 0.36531(13) 0.68091(9) 0.79538(10) 0.0143(3) Uani 1 1 d . . . . .
H5A H 0.3712 0.6397 0.7593 0.017 Uiso 1 1 calc R U . . .
H5B H 0.4297 0.7110 0.8122 0.017 Uiso 1 1 calc R U . . .
C6 C 0.27223(14) 0.72885(9) 0.74190(11) 0.0174(3) Uani 1 1 d . . . . .
H6A H 0.2773 0.7773 0.7704 0.021 Uiso 1 1 calc R U . . .
H6B H 0.2068 0.7046 0.7379 0.021 Uiso 1 1 calc R U . . .
C7 C 0.26877(15) 0.74093(10) 0.65159(10) 0.0206(3) Uani 1 1 d . . . . .
H7A H 0.2726 0.6922 0.6265 0.025 Uiso 1 1 calc R U . . .
H7B H 0.2008 0.7635 0.6155 0.025 Uiso 1 1 calc R U . . .
C8 C 0.35540(17) 0.78966(11) 0.64819(13) 0.0291(4) Uani 1 1 d . . . . .
H8A H 0.3477 0.7948 0.5886 0.044 Uiso 1 1 calc R U . . .
H8B H 0.4232 0.7671 0.6822 0.044 Uiso 1 1 calc R U . . .
H8C H 0.3514 0.8386 0.6715 0.044 Uiso 1 1 calc R U . . .
C9 C 0.5008(2) 0.87858(11) 1.06249(17) 0.0322(5) Uani 1 1 d . . . . .
H9A H 0.4812 0.9130 1.0981 0.048 Uiso 1 1 calc R U . . .
H9B H 0.5096 0.9059 1.0160 0.048 Uiso 1 1 calc R U . . .
H9C H 0.5667 0.8541 1.0977 0.048 Uiso 1 1 calc R U . . .
C10 C 0.41570(14) 0.82077(10) 1.02477(11) 0.0222(4) Uani 1 1 d . . . . .
H10A H 0.3491 0.8460 0.9905 0.027 Uiso 1 1 calc R U . . .
H10B H 0.4063 0.7941 1.0721 0.027 Uiso 1 1 calc R U . . .
C11 C 0.44005(14) 0.76489(9) 0.96812(11) 0.0191(3) Uani 1 1 d . . . . .
H11A H 0.4477 0.7906 0.9196 0.023 Uiso 1 1 calc R U . . .
H11B H 0.5064 0.7391 1.0016 0.023 Uiso 1 1 calc R U . . .
C12 C 0.35138(13) 0.70958(9) 0.93484(10) 0.0160(3) Uani 1 1 d . . . . .
H12A H 0.2859 0.7373 0.9041 0.019 Uiso 1 1 calc R U . . .
H12B H 0.3450 0.6855 0.9848 0.019 Uiso 1 1 calc R U . . .
C13 C 0.26072(13) 0.60240(9) 0.85324(11) 0.0162(3) Uani 1 1 d . . . . .
H13A H 0.2667 0.5743 0.9049 0.019 Uiso 1 1 calc R U . . .
H13B H 0.2003 0.6362 0.8388 0.019 Uiso 1 1 calc R U . . .
C14 C 0.23782(13) 0.54810(9) 0.77973(11) 0.0179(3) Uani 1 1 d . . . . .
H14A H 0.2995 0.5162 0.7907 0.021 Uiso 1 1 calc R U . . .
H14B H 0.2228 0.5755 0.7257 0.021 Uiso 1 1 calc R U . . .
C15 C 0.14435(15) 0.50052(11) 0.77121(13) 0.0257(4) Uani 1 1 d . . . . .
H15A H 0.0844 0.5330 0.7643 0.031 Uiso 1 1 calc R U . . .
H15B H 0.1614 0.4714 0.8244 0.031 Uiso 1 1 calc R U . . .
C16 C 0.11332(16) 0.44787(11) 0.69490(12) 0.0267(4) Uani 1 1 d . . . . .
H16A H 0.0527 0.4186 0.6915 0.040 Uiso 1 1 calc R U . . .
H16B H 0.1718 0.4147 0.7022 0.040 Uiso 1 1 calc R U . . .
H16C H 0.0956 0.4765 0.6420 0.040 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 Cl4 2.3208(5) 2_656 ?
Ir1 Cl4 2.3208(5) . ?
Ir1 Cl2 2.3259(5) 2_656 ?
Ir1 Cl2 2.3259(5) . ?
Ir1 Cl1 2.3300(6) . ?
Ir1 Cl3 2.3327(6) . ?
N1 C5 1.511(2) . ?
N1 C12 1.523(2) . ?
N1 C13 1.526(2) . ?
N1 C4 1.535(2) . ?
C1 C2 1.520(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.537(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.523(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.525(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.533(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.516(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.520(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.525(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.515(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.520(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.521(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.527(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 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
Cl4 Ir1 Cl4 179.993(18) 2_656 . ?
Cl4 Ir1 Cl2 90.200(18) 2_656 2_656 ?
Cl4 Ir1 Cl2 89.798(18) . 2_656 ?
Cl4 Ir1 Cl2 89.800(18) 2_656 . ?
Cl4 Ir1 Cl2 90.201(18) . . ?
Cl2 Ir1 Cl2 178.369(18) 2_656 . ?
Cl4 Ir1 Cl1 89.997(9) 2_656 . ?
Cl4 Ir1 Cl1 89.996(9) . . ?
Cl2 Ir1 Cl1 89.185(9) 2_656 . ?
Cl2 Ir1 Cl1 89.184(9) . . ?
Cl4 Ir1 Cl3 90.003(9) 2_656 . ?
Cl4 Ir1 Cl3 90.004(9) . . ?
Cl2 Ir1 Cl3 90.815(9) 2_656 . ?
Cl2 Ir1 Cl3 90.816(9) . . ?
Cl1 Ir1 Cl3 180.0 . . ?
C5 N1 C12 111.61(12) . . ?
C5 N1 C13 110.87(12) . . ?
C12 N1 C13 105.39(12) . . ?
C5 N1 C4 111.12(12) . . ?
C12 N1 C4 111.39(12) . . ?
C13 N1 C4 106.19(12) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C1 C2 C3 113.49(14) . . ?
C1 C2 H2A 108.9 . . ?
C3 C2 H2A 108.9 . . ?
C1 C2 H2B 108.9 . . ?
C3 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
C4 C3 C2 107.26(14) . . ?
C4 C3 H3A 110.3 . . ?
C2 C3 H3A 110.3 . . ?
C4 C3 H3B 110.3 . . ?
C2 C3 H3B 110.3 . . ?
H3A C3 H3B 108.5 . . ?
C3 C4 N1 119.52(13) . . ?
C3 C4 H4A 107.4 . . ?
N1 C4 H4A 107.4 . . ?
C3 C4 H4B 107.4 . . ?
N1 C4 H4B 107.4 . . ?
H4A C4 H4B 107.0 . . ?
N1 C5 C6 114.44(13) . . ?
N1 C5 H5A 108.7 . . ?
C6 C5 H5A 108.7 . . ?
N1 C5 H5B 108.7 . . ?
C6 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
C5 C6 C7 110.99(14) . . ?
C5 C6 H6A 109.4 . . ?
C7 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
C7 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C8 C7 C6 114.42(15) . . ?
C8 C7 H7A 108.7 . . ?
C6 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
C6 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C9 C10 C11 112.88(17) . . ?
C9 C10 H10A 109.0 . . ?
C11 C10 H10A 109.0 . . ?
C9 C10 H10B 109.0 . . ?
C11 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C12 C11 C10 108.59(15) . . ?
C12 C11 H11A 110.0 . . ?
C10 C11 H11A 110.0 . . ?
C12 C11 H11B 110.0 . . ?
C10 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
C11 C12 N1 117.30(14) . . ?
C11 C12 H12A 108.0 . . ?
N1 C12 H12A 108.0 . . ?
C11 C12 H12B 108.0 . . ?
N1 C12 H12B 108.0 . . ?
H12A C12 H12B 107.2 . . ?
C14 C13 N1 115.69(13) . . ?
C14 C13 H13A 108.4 . . ?
N1 C13 H13A 108.4 . . ?
C14 C13 H13B 108.4 . . ?
N1 C13 H13B 108.4 . . ?
H13A C13 H13B 107.4 . . ?
C13 C14 C15 109.58(14) . . ?
C13 C14 H14A 109.8 . . ?
C15 C14 H14A 109.8 . . ?
C13 C14 H14B 109.8 . . ?
C15 C14 H14B 109.8 . . ?
H14A C14 H14B 108.2 . . ?
C14 C15 C16 112.08(16) . . ?
C14 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

_refine_diff_density_max         0.769
_refine_diff_density_min         -1.313
_refine_diff_density_rms         0.350

_shelxl_version_number           2013-4


_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_compound_2
_database_code_depnum_ccdc_archive 'CCDC 1922348'
loop_
_audit_author_name
_audit_author_address
'Jose Martinez-Lillo'
;University of Valencia 
Spain
;
_audit_update_record             
;
2019-06-11 deposited with the CCDC.	2019-08-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H24 Cl6 Cu Ir N8'
_chemical_formula_sum            'C20 H24 Cl6 Cu Ir N8'
_chemical_formula_weight         844.91

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'
Cl Cl 0.1484 0.1585 '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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.5085(14)
_cell_length_b                   14.5171(16)
_cell_length_c                   16.094(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.379(5)
_cell_angle_gamma                90
_cell_volume                     2865.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    2460
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      27.59

_exptl_crystal_description       block
_exptl_crystal_colour            red-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.959
_exptl_crystal_F_000             1632
_exptl_transmission_factor_min   0.563
_exptl_transmission_factor_max   0.746
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.051
_exptl_absorpt_coefficient_mu    5.968
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
'Kong Mun Lo , Seik Weng Ng , Bruker Smart Apex , Sadabs Sheldrick (2008)'
_exptl_absorpt_special_details   Sadabs
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18565
_diffrn_reflns_av_unetI/netI     0.0792
_diffrn_reflns_av_R_equivalents  0.0999
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.355
_diffrn_reflns_theta_max         27.871
_diffrn_reflns_theta_full        25.242
_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             3424
_reflns_number_gt                2460
_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'
_computing_cell_refinement       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    diamond
_computing_publication_material  diamond
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0493P)²+122.3591P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00092(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3424
_refine_ls_number_parameters     167
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0647
_refine_ls_wR_factor_ref         0.1589
_refine_ls_wR_factor_gt          0.1420
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.000
_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
Ir1 Ir 0.250000 0.250000 0.500000 0.0163(2) Uani 1 2 d S . P . .
Cu1 Cu 0.500000 0.500000 0.500000 0.0165(4) Uani 1 2 d S . P . .
Cl1 Cl 0.3230(2) 0.39486(17) 0.54170(18) 0.0197(5) Uani 1 1 d . . . . .
Cl2 Cl 0.0993(2) 0.3196(2) 0.4160(3) 0.0412(9) Uani 1 1 d . . . . .
Cl3 Cl 0.1636(3) 0.2495(2) 0.6154(2) 0.0392(8) Uani 1 1 d . . . . .
N1 N 0.5957(7) 0.4641(7) 0.6127(6) 0.023(2) Uani 1 1 d . . . . .
N2 N 0.7296(8) 0.4690(9) 0.7245(7) 0.035(3) Uani 1 1 d . . . . .
N3 N 0.5629(7) 0.3965(6) 0.4410(6) 0.020(2) Uani 1 1 d . . . . .
N4 N 0.6178(9) 0.2590(7) 0.4102(8) 0.036(3) Uani 1 1 d . . . . .
C1 C 0.6810(9) 0.5105(9) 0.6492(8) 0.028(3) Uani 1 1 d . . . . .
H1A H 0.706291 0.565353 0.627280 0.034 Uiso 1 1 calc R U . . .
C2 C 0.6685(10) 0.3920(11) 0.7343(9) 0.041(4) Uani 1 1 d . . . . .
H2A H 0.681578 0.348895 0.779614 0.049 Uiso 1 1 calc R U . . .
C3 C 0.5859(9) 0.3910(10) 0.6656(8) 0.032(3) Uani 1 1 d . . . . .
H3A H 0.529325 0.346287 0.655305 0.038 Uiso 1 1 calc R U . . .
C4 C 0.8350(15) 0.5177(14) 0.7747(12) 0.066(5) Uani 1 1 d D U . . .
H4 H 0.864513 0.571148 0.753679 0.080 Uiso 1 1 calc R U . . .
C6 C 0.5803(9) 0.3121(8) 0.4680(8) 0.026(3) Uani 1 1 d . . . . .
H6A H 0.568447 0.290474 0.521174 0.031 Uiso 1 1 calc R U . . .
C7 C 0.6222(13) 0.3169(10) 0.3404(11) 0.049(4) Uani 1 1 d . . . . .
H7A H 0.644927 0.301066 0.289242 0.058 Uiso 1 1 calc R U . . .
C8 C 0.5869(12) 0.4002(10) 0.3624(10) 0.042(4) Uani 1 1 d . . . . .
H8A H 0.579946 0.453629 0.327652 0.050 Uiso 1 1 calc R U . . .
C9 C 0.6439(13) 0.1639(9) 0.4158(11) 0.046(4) Uani 1 1 d . . . . .
H9 H 0.672387 0.139906 0.369753 0.056 Uiso 1 1 calc R U . . .
C10 C 0.6353(15) 0.1084(11) 0.4708(11) 0.060(5) Uani 1 1 d . . . . .
H10A H 0.607437 0.127344 0.518900 0.072 Uiso 1 1 calc R U . . .
H10B H 0.656465 0.046157 0.465635 0.072 Uiso 1 1 calc R U . . .
C5 C 0.877(2) 0.482(2) 0.8429(17) 0.127(10) Uani 1 1 d D U . . .
H5A H 0.845744 0.428851 0.862269 0.152 Uiso 1 1 calc R U . . .
H5B H 0.941093 0.508600 0.876236 0.152 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
Ir1 Cl2 2.322(3) 7_556 ?
Ir1 Cl2 2.323(3) . ?
Ir1 Cl3 2.326(3) 7_556 ?
Ir1 Cl3 2.326(3) . ?
Ir1 Cl1 2.338(2) 7_556 ?
Ir1 Cl1 2.338(2) . ?
Cu1 N3 2.018(9) 5_666 ?
Cu1 N3 2.018(9) . ?
Cu1 N1 2.034(9) . ?
Cu1 N1 2.034(9) 5_666 ?
N1 C1 1.301(15) . ?
N1 C3 1.381(16) . ?
N2 C2 1.38(2) . ?
N2 C1 1.383(16) . ?
N2 C4 1.57(2) . ?
N3 C6 1.304(15) . ?
N3 C8 1.358(17) . ?
N4 C6 1.361(16) . ?
N4 C7 1.41(2) . ?
N4 C9 1.417(16) . ?
C1 H1A 0.9500 . ?
C2 C3 1.357(17) . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9500 . ?
C4 C5 1.23(2) . ?
C4 H4 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C8 1.358(19) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C9 C10 1.22(2) . ?
C9 H9 0.9500 . ?
C10 H10A 0.9500 . ?
C10 H10B 0.9500 . ?
C5 H5A 0.9500 . ?
C5 H5B 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
Cl2 Ir1 Cl2 180.0 7_556 . ?
Cl2 Ir1 Cl3 90.86(14) 7_556 7_556 ?
Cl2 Ir1 Cl3 89.14(14) . 7_556 ?
Cl2 Ir1 Cl3 89.14(14) 7_556 . ?
Cl2 Ir1 Cl3 90.86(14) . . ?
Cl3 Ir1 Cl3 180.0(2) 7_556 . ?
Cl2 Ir1 Cl1 90.12(10) 7_556 7_556 ?
Cl2 Ir1 Cl1 89.88(10) . 7_556 ?
Cl3 Ir1 Cl1 89.44(10) 7_556 7_556 ?
Cl3 Ir1 Cl1 90.56(10) . 7_556 ?
Cl2 Ir1 Cl1 89.88(10) 7_556 . ?
Cl2 Ir1 Cl1 90.12(10) . . ?
Cl3 Ir1 Cl1 90.56(10) 7_556 . ?
Cl3 Ir1 Cl1 89.44(10) . . ?
Cl1 Ir1 Cl1 180.0 7_556 . ?
N3 Cu1 N3 180.0 5_666 . ?
N3 Cu1 N1 89.3(4) 5_666 . ?
N3 Cu1 N1 90.7(4) . . ?
N3 Cu1 N1 90.7(4) 5_666 5_666 ?
N3 Cu1 N1 89.3(4) . 5_666 ?
N1 Cu1 N1 180.0(7) . 5_666 ?
C1 N1 C3 106.5(10) . . ?
C1 N1 Cu1 123.8(8) . . ?
C3 N1 Cu1 129.7(8) . . ?
C2 N2 C1 107.2(11) . . ?
C2 N2 C4 137.1(13) . . ?
C1 N2 C4 115.7(13) . . ?
C6 N3 C8 107.1(11) . . ?
C6 N3 Cu1 126.8(9) . . ?
C8 N3 Cu1 125.9(9) . . ?
C6 N4 C7 106.2(11) . . ?
C6 N4 C9 127.9(12) . . ?
C7 N4 C9 125.9(11) . . ?
N1 C1 N2 110.5(11) . . ?
N1 C1 H1A 124.8 . . ?
N2 C1 H1A 124.8 . . ?
C3 C2 N2 105.4(13) . . ?
C3 C2 H2A 127.3 . . ?
N2 C2 H2A 127.3 . . ?
C2 C3 N1 110.4(12) . . ?
C2 C3 H3A 124.8 . . ?
N1 C3 H3A 124.8 . . ?
C5 C4 N2 116(2) . . ?
C5 C4 H4 122.0 . . ?
N2 C4 H4 122.0 . . ?
N3 C6 N4 111.2(12) . . ?
N3 C6 H6A 124.4 . . ?
N4 C6 H6A 124.4 . . ?
C8 C7 N4 104.9(12) . . ?
C8 C7 H7A 127.6 . . ?
N4 C7 H7A 127.6 . . ?
N3 C8 C7 110.5(14) . . ?
N3 C8 H8A 124.7 . . ?
C7 C8 H8A 124.7 . . ?
C10 C9 N4 129.7(15) . . ?
C10 C9 H9 115.1 . . ?
N4 C9 H9 115.1 . . ?
C9 C10 H10A 120.0 . . ?
C9 C10 H10B 120.0 . . ?
H10A C10 H10B 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C4 C5 H5B 120.0 . . ?
H5A C5 H5B 120.0 . . ?

_refine_diff_density_max         2.558
_refine_diff_density_min         -2.474
_refine_diff_density_rms         0.272


_exptl_crystal_preparation       'Magnetic properties'
