# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_Complex1
_database_code_depnum_ccdc_archive 'CCDC 2102898'
loop_
_audit_author_name
_audit_author_address
'Adailton Bortoluzzi'
;Universidade Federal de Santa Catarina
Brazil
;
_audit_update_record             
;
2021-08-12 deposited with the CCDC.	2021-12-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C27 H24 Cu I N3 P [+ solvent]
;
_chemical_formula_sum            'C27 H24 Cu I N3 P [+ solvent]'
_chemical_formula_weight         611.90

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

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

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

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

_cell_length_a                   9.0460(10)
_cell_length_b                   14.9018(17)
_cell_length_c                   22.398(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.696(2)
_cell_angle_gamma                90
_cell_volume                     2984.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7645
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      29.63

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_F_000             1216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.837
_shelx_estimated_absorpt_T_min   0.558
_shelx_estimated_absorpt_T_max   0.867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6229
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_diffrn_ambient_temperature      150(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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28144
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.647
_diffrn_reflns_theta_max         30.017
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8616
_reflns_number_gt                5847
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0511P)²+15.6523P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8616
_refine_ls_number_parameters     299
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0597
_refine_ls_wR_factor_ref         0.1501
_refine_ls_wR_factor_gt          0.1307
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.65138(7) 0.39387(4) 0.87660(2) 0.02504(14) Uani 1 1 d . . . . .
I1 I 0.81952(5) 0.29422(3) 0.95499(2) 0.04172(12) Uani 1 1 d . . . . .
N1 N 0.4458(5) 0.4023(3) 0.90600(17) 0.0325(10) Uani 1 1 d . . . . .
N2 N 0.3319(6) 0.3523(4) 0.9150(2) 0.0491(13) Uani 1 1 d . . . . .
C3 C 0.2200(8) 0.4019(5) 0.9393(2) 0.0516(17) Uani 1 1 d . . . . .
H3 H 0.128454 0.379829 0.949410 0.062 Uiso 1 1 calc R U . . .
C4 C 0.2711(6) 0.4862(5) 0.9448(2) 0.0387(13) Uani 1 1 d . . . . .
H4 H 0.223254 0.536551 0.959491 0.046 Uiso 1 1 calc R U . . .
C5 C 0.4108(6) 0.4847(4) 0.92418(18) 0.0384(14) Uani 1 1 d . . . . .
C6 C 0.3332(9) 0.2635(6) 0.9025(3) 0.0628(19) Uani 1 1 d . . . . .
H6A H 0.311934 0.254561 0.858719 0.094 Uiso 1 1 calc R U . . .
H6B H 0.256730 0.233040 0.921788 0.094 Uiso 1 1 calc R U . . .
H6C H 0.431760 0.238553 0.918027 0.094 Uiso 1 1 calc R U . . .
C11 C 0.5191(6) 0.5558(4) 0.92214(19) 0.0363(13) Uani 1 1 d . . . . .
N12 N 0.6467(5) 0.5301(3) 0.90371(17) 0.0325(9) Uani 1 1 d . . . . .
C13 C 0.7550(11) 0.5948(4) 0.9026(3) 0.064(2) Uani 1 1 d . . . . .
H13 H 0.844547 0.576214 0.888863 0.077 Uiso 1 1 calc R U . . .
C14 C 0.7481(9) 0.6807(5) 0.9186(3) 0.0616(19) Uani 1 1 d . . . . .
H14 H 0.828237 0.721721 0.917974 0.074 Uiso 1 1 calc R U . . .
C15 C 0.6149(8) 0.7042(6) 0.9359(3) 0.0591(19) Uani 1 1 d . . . . .
H15 H 0.600814 0.764967 0.946539 0.071 Uiso 1 1 calc R U . . .
C16 C 0.4993(7) 0.6441(4) 0.9387(2) 0.0397(13) Uani 1 1 d . . . . .
H16 H 0.408879 0.662971 0.951555 0.048 Uiso 1 1 calc R U . . .
P1 P 0.67320(13) 0.38152(8) 0.78017(5) 0.0214(2) Uani 1 1 d . . . . .
C21 C 0.5625(5) 0.2939(3) 0.73786(19) 0.0245(9) Uani 1 1 d . . . . .
C22 C 0.4972(6) 0.3025(4) 0.6777(2) 0.0304(10) Uani 1 1 d . . . . .
H22 H 0.511505 0.355965 0.656207 0.036 Uiso 1 1 calc R U . . .
C23 C 0.4113(6) 0.2335(4) 0.6488(2) 0.0403(13) Uani 1 1 d . . . . .
H23 H 0.366351 0.240036 0.607913 0.048 Uiso 1 1 calc R U . . .
C24 C 0.3912(7) 0.1555(4) 0.6797(3) 0.0496(16) Uani 1 1 d . . . . .
H24 H 0.331976 0.108561 0.659796 0.059 Uiso 1 1 calc R U . . .
C25 C 0.4559(8) 0.1449(4) 0.7388(3) 0.0470(15) Uani 1 1 d . . . . .
H25 H 0.443035 0.090469 0.759452 0.056 Uiso 1 1 calc R U . . .
C26 C 0.5405(6) 0.2145(4) 0.7682(2) 0.0348(11) Uani 1 1 d . . . . .
H26 H 0.583498 0.207720 0.809357 0.042 Uiso 1 1 calc R U . . .
C31 C 0.8613(5) 0.3636(3) 0.76291(18) 0.0233(9) Uani 1 1 d . . . . .
C32 C 0.8934(6) 0.3136(4) 0.7142(2) 0.0382(13) Uani 1 1 d . . . . .
H32 H 0.815735 0.282747 0.689072 0.046 Uiso 1 1 calc R U . . .
C33 C 1.0398(7) 0.3087(5) 0.7025(3) 0.0457(15) Uani 1 1 d . . . . .
H33 H 1.061097 0.274371 0.669054 0.055 Uiso 1 1 calc R U . . .
C34 C 1.1546(6) 0.3528(4) 0.7383(2) 0.0369(12) Uani 1 1 d . . . . .
H34 H 1.254186 0.349038 0.729810 0.044 Uiso 1 1 calc R U . . .
C35 C 1.1224(6) 0.4025(4) 0.7869(2) 0.0330(11) Uani 1 1 d . . . . .
H35 H 1.199883 0.434113 0.811616 0.040 Uiso 1 1 calc R U . . .
C36 C 0.9768(6) 0.4063(3) 0.7997(2) 0.0306(10) Uani 1 1 d . . . . .
H36 H 0.956336 0.438676 0.834035 0.037 Uiso 1 1 calc R U . . .
C41 C 0.6153(5) 0.4823(3) 0.73675(19) 0.0257(9) Uani 1 1 d . . . . .
C42 C 0.6882(6) 0.5144(4) 0.6910(2) 0.0390(12) Uani 1 1 d . . . . .
H42 H 0.772106 0.482951 0.680587 0.047 Uiso 1 1 calc R U . . .
C43 C 0.6386(8) 0.5929(4) 0.6600(3) 0.0533(17) Uani 1 1 d . . . . .
H43 H 0.688246 0.614454 0.628375 0.064 Uiso 1 1 calc R U . . .
C44 C 0.5183(8) 0.6385(4) 0.6752(3) 0.0530(17) Uani 1 1 d . . . . .
H44 H 0.486057 0.692516 0.654719 0.064 Uiso 1 1 calc R U . . .
C45 C 0.4438(8) 0.6066(4) 0.7202(3) 0.0521(16) Uani 1 1 d . . . . .
H45 H 0.359079 0.637747 0.729989 0.063 Uiso 1 1 calc R U . . .
C46 C 0.4927(6) 0.5290(4) 0.7511(2) 0.0367(12) Uani 1 1 d . . . . .
H46 H 0.441740 0.507474 0.782329 0.044 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.069(4) . ?
Cu1 N12 2.121(4) . ?
Cu1 P1 2.2061(12) . ?
Cu1 I1 2.6065(7) . ?
N1 N2 1.312(7) . ?
N1 C5 1.346(7) . ?
N2 C6 1.353(9) . ?
N2 C3 1.426(9) . ?
C3 C4 1.337(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.409(7) . ?
C4 H4 0.9500 . ?
C5 C11 1.449(9) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C11 N12 1.340(7) . ?
C11 C16 1.386(8) . ?
N12 C13 1.378(9) . ?
C13 C14 1.333(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.366(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(10) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
P1 C31 1.820(5) . ?
P1 C21 1.821(5) . ?
P1 C41 1.823(5) . ?
C21 C22 1.394(6) . ?
C21 C26 1.394(7) . ?
C22 C23 1.388(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.377(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.373(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.394(8) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C36 1.384(7) . ?
C31 C32 1.387(6) . ?
C32 C33 1.391(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.380(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.390(7) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C42 1.385(7) . ?
C41 C46 1.387(7) . ?
C42 C43 1.399(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.370(10) . ?
C43 H43 0.9500 . ?
C44 C45 1.378(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.385(8) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N12 78.03(18) . . ?
N1 Cu1 P1 122.31(11) . . ?
N12 Cu1 P1 111.64(11) . . ?
N1 Cu1 I1 106.35(12) . . ?
N12 Cu1 I1 112.78(11) . . ?
P1 Cu1 I1 118.85(4) . . ?
N2 N1 C5 104.2(5) . . ?
N2 N1 Cu1 141.2(4) . . ?
C5 N1 Cu1 114.6(4) . . ?
N1 N2 C6 119.5(6) . . ?
N1 N2 C3 112.5(6) . . ?
C6 N2 C3 127.9(6) . . ?
C4 C3 N2 105.5(6) . . ?
C4 C3 H3 127.3 . . ?
N2 C3 H3 127.3 . . ?
C3 C4 C5 105.7(6) . . ?
C3 C4 H4 127.2 . . ?
C5 C4 H4 127.2 . . ?
N1 C5 C4 112.1(6) . . ?
N1 C5 C11 117.8(5) . . ?
C4 C5 C11 130.0(5) . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N12 C11 C16 120.4(6) . . ?
N12 C11 C5 114.7(5) . . ?
C16 C11 C5 124.8(5) . . ?
C11 N12 C13 116.9(5) . . ?
C11 N12 Cu1 114.7(4) . . ?
C13 N12 Cu1 128.3(4) . . ?
C14 C13 N12 127.2(8) . . ?
C14 C13 H13 116.4 . . ?
N12 C13 H13 116.4 . . ?
C13 C14 C15 113.7(8) . . ?
C13 C14 H14 123.2 . . ?
C15 C14 H14 123.2 . . ?
C14 C15 C16 123.5(8) . . ?
C14 C15 H15 118.3 . . ?
C16 C15 H15 118.3 . . ?
C15 C16 C11 118.2(6) . . ?
C15 C16 H16 120.9 . . ?
C11 C16 H16 120.9 . . ?
C31 P1 C21 104.0(2) . . ?
C31 P1 C41 102.1(2) . . ?
C21 P1 C41 102.8(2) . . ?
C31 P1 Cu1 116.42(14) . . ?
C21 P1 Cu1 116.47(15) . . ?
C41 P1 Cu1 113.12(15) . . ?
C22 C21 C26 118.6(5) . . ?
C22 C21 P1 123.9(4) . . ?
C26 C21 P1 117.6(3) . . ?
C23 C22 C21 120.6(5) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C22 119.9(5) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 120.7(5) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C26 119.6(6) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C25 C26 C21 120.6(5) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
C36 C31 C32 119.1(5) . . ?
C36 C31 P1 116.9(3) . . ?
C32 C31 P1 124.0(4) . . ?
C31 C32 C33 119.7(5) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C34 C33 C32 121.3(5) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.3 . . ?
C33 C34 C35 118.9(5) . . ?
C33 C34 H34 120.6 . . ?
C35 C34 H34 120.6 . . ?
C34 C35 C36 120.2(5) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C31 C36 C35 120.8(4) . . ?
C31 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C42 C41 C46 119.0(5) . . ?
C42 C41 P1 123.3(4) . . ?
C46 C41 P1 117.7(4) . . ?
C41 C42 C43 120.2(6) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C44 C43 C42 119.9(6) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C45 120.3(6) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C44 C45 C46 119.9(6) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 C41 120.6(6) . . ?
C45 C46 H46 119.7 . . ?
C41 C46 H46 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 N2 C6 -178.4(5) . . . . ?
Cu1 N1 N2 C6 -0.5(8) . . . . ?
C5 N1 N2 C3 0.2(5) . . . . ?
Cu1 N1 N2 C3 178.0(4) . . . . ?
N1 N2 C3 C4 0.1(6) . . . . ?
C6 N2 C3 C4 178.5(6) . . . . ?
N2 C3 C4 C5 -0.3(5) . . . . ?
N2 N1 C5 C4 -0.3(5) . . . . ?
Cu1 N1 C5 C4 -178.9(3) . . . . ?
N2 N1 C5 C11 177.5(4) . . . . ?
Cu1 N1 C5 C11 -1.0(5) . . . . ?
C3 C4 C5 N1 0.4(5) . . . . ?
C3 C4 C5 C11 -177.2(5) . . . . ?
N1 C5 C11 N12 -2.0(6) . . . . ?
C4 C5 C11 N12 175.4(4) . . . . ?
N1 C5 C11 C16 179.3(4) . . . . ?
C4 C5 C11 C16 -3.3(8) . . . . ?
C16 C11 N12 C13 0.4(6) . . . . ?
C5 C11 N12 C13 -178.3(4) . . . . ?
C16 C11 N12 Cu1 -177.3(3) . . . . ?
C5 C11 N12 Cu1 4.0(5) . . . . ?
C11 N12 C13 C14 0.9(9) . . . . ?
Cu1 N12 C13 C14 178.3(5) . . . . ?
N12 C13 C14 C15 -2.1(10) . . . . ?
C13 C14 C15 C16 2.1(9) . . . . ?
C14 C15 C16 C11 -1.0(9) . . . . ?
N12 C11 C16 C15 -0.4(7) . . . . ?
C5 C11 C16 C15 178.2(5) . . . . ?
C31 P1 C21 C22 -86.2(4) . . . . ?
C41 P1 C21 C22 20.0(5) . . . . ?
Cu1 P1 C21 C22 144.3(4) . . . . ?
C31 P1 C21 C26 95.0(4) . . . . ?
C41 P1 C21 C26 -158.9(4) . . . . ?
Cu1 P1 C21 C26 -34.6(4) . . . . ?
C26 C21 C22 C23 0.4(7) . . . . ?
P1 C21 C22 C23 -178.4(4) . . . . ?
C21 C22 C23 C24 -0.5(8) . . . . ?
C22 C23 C24 C25 -0.3(9) . . . . ?
C23 C24 C25 C26 1.2(10) . . . . ?
C24 C25 C26 C21 -1.3(9) . . . . ?
C22 C21 C26 C25 0.5(8) . . . . ?
P1 C21 C26 C25 179.5(4) . . . . ?
C21 P1 C31 C36 -165.0(4) . . . . ?
C41 P1 C31 C36 88.3(4) . . . . ?
Cu1 P1 C31 C36 -35.4(4) . . . . ?
C21 P1 C31 C32 17.9(5) . . . . ?
C41 P1 C31 C32 -88.9(5) . . . . ?
Cu1 P1 C31 C32 147.4(4) . . . . ?
C36 C31 C32 C33 -1.4(8) . . . . ?
P1 C31 C32 C33 175.7(5) . . . . ?
C31 C32 C33 C34 0.0(10) . . . . ?
C32 C33 C34 C35 0.1(10) . . . . ?
C33 C34 C35 C36 1.1(9) . . . . ?
C32 C31 C36 C35 2.6(8) . . . . ?
P1 C31 C36 C35 -174.7(4) . . . . ?
C34 C35 C36 C31 -2.5(8) . . . . ?
C31 P1 C41 C42 15.8(5) . . . . ?
C21 P1 C41 C42 -91.8(5) . . . . ?
Cu1 P1 C41 C42 141.7(4) . . . . ?
C31 P1 C41 C46 -163.7(4) . . . . ?
C21 P1 C41 C46 88.7(4) . . . . ?
Cu1 P1 C41 C46 -37.8(4) . . . . ?
C46 C41 C42 C43 0.3(8) . . . . ?
P1 C41 C42 C43 -179.3(5) . . . . ?
C41 C42 C43 C44 0.5(10) . . . . ?
C42 C43 C44 C45 -1.3(11) . . . . ?
C43 C44 C45 C46 1.4(10) . . . . ?
C44 C45 C46 C41 -0.7(9) . . . . ?
C42 C41 C46 C45 -0.2(8) . . . . ?
P1 C41 C46 C45 179.4(5) . . . . ?

_refine_diff_density_max         3.235
_refine_diff_density_min         -3.073
_refine_diff_density_rms         0.134



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane'
####################################################################### 
# 
# 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_Complex1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2102897'
loop_
_audit_author_name
_audit_author_address
'Adailton Bortoluzzi'
;Universidade Federal de Santa Catarina
Brazil
;
_audit_update_record             
;
2021-08-12 deposited with the CCDC.	2021-12-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H26 Cu I N3 P'
_chemical_formula_sum            'C32 H26 Cu I N3 P'
_chemical_formula_weight         673.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   25.4203(15)
_cell_length_b                   9.3752(5)
_cell_length_c                   24.4816(16)
_cell_angle_alpha                90
_cell_angle_beta                 91.257(2)
_cell_angle_gamma                90
_cell_volume                     5833.1(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9461
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      28.32

_exptl_crystal_description       prismatic
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_F_000             2688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.888
_shelx_estimated_absorpt_T_min   0.601
_shelx_estimated_absorpt_T_max   0.864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5513
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_diffrn_ambient_temperature      200(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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33330
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.603
_diffrn_reflns_theta_max         29.218
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7848
_reflns_number_gt                6055
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0316P)²+35.2535P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual-space
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7848
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0550
_refine_ls_wR_factor_ref         0.1198
_refine_ls_wR_factor_gt          0.1102
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_restrained_S_all      1.128
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.33932(2) 0.54967(6) 0.41164(2) 0.02587(12) Uani 1 1 d . . . . .
I1 I 0.36278(2) 0.38885(3) 0.49586(2) 0.03376(9) Uani 1 1 d . . . . .
N1 N 0.32716(12) 0.7596(4) 0.43306(13) 0.0214(7) Uani 1 1 d . . . . .
N2 N 0.35517(12) 0.8810(4) 0.43996(14) 0.0242(7) Uani 1 1 d . . . . .
C3 C 0.32325(18) 0.9959(5) 0.44513(18) 0.0318(9) Uani 1 1 d . . . . .
H3 H 0.334065 1.091891 0.450621 0.038 Uiso 1 1 calc R U . . .
C4 C 0.27260(17) 0.9475(5) 0.44097(18) 0.0310(9) Uani 1 1 d . . . . .
H4 H 0.241303 1.002568 0.442794 0.037 Uiso 1 1 calc R U . . .
C5 C 0.27648(14) 0.8008(4) 0.43349(15) 0.0223(8) Uani 1 1 d . . . . .
C6 C 0.41160(15) 0.8748(5) 0.44343(17) 0.0265(8) Uani 1 1 d . . . . .
C7 C 0.43556(16) 0.7653(5) 0.47218(19) 0.0327(10) Uani 1 1 d . . . . .
H7 H 0.415047 0.694699 0.489616 0.039 Uiso 1 1 calc R U . . .
C8 C 0.49039(17) 0.7599(5) 0.4753(2) 0.0399(11) Uani 1 1 d . . . . .
H8 H 0.507401 0.684455 0.494618 0.048 Uiso 1 1 calc R U . . .
C9 C 0.51992(18) 0.8632(6) 0.4505(2) 0.0457(13) Uani 1 1 d . . . . .
H9 H 0.557244 0.858659 0.452495 0.055 Uiso 1 1 calc R U . . .
C10 C 0.4955(2) 0.9725(7) 0.4228(2) 0.0541(15) Uani 1 1 d . . . . .
H10 H 0.516190 1.044116 0.406154 0.065 Uiso 1 1 calc R U . . .
C11 C 0.44074(19) 0.9803(6) 0.4188(2) 0.0425(12) Uani 1 1 d . . . . .
H11 H 0.423903 1.056191 0.399531 0.051 Uiso 1 1 calc R U . . .
C12 C 0.23686(14) 0.6889(5) 0.42596(14) 0.0222(8) Uani 1 1 d . . . . .
N12 N 0.25621(12) 0.5599(4) 0.41298(14) 0.0255(7) Uani 1 1 d . . . . .
C13 C 0.22217(16) 0.4511(5) 0.4064(2) 0.0343(10) Uani 1 1 d . . . . .
H13 H 0.235663 0.359639 0.397563 0.041 Uiso 1 1 calc R U . . .
C14 C 0.16826(17) 0.4662(6) 0.4119(2) 0.0386(11) Uani 1 1 d . . . . .
H14 H 0.145303 0.387098 0.406983 0.046 Uiso 1 1 calc R U . . .
C15 C 0.14892(15) 0.5988(6) 0.42474(18) 0.0357(11) Uani 1 1 d . . . . .
H15 H 0.112131 0.612245 0.428462 0.043 Uiso 1 1 calc R U . . .
C16 C 0.18315(15) 0.7130(5) 0.43225(16) 0.0283(9) Uani 1 1 d . . . . .
H16 H 0.170356 0.804941 0.441410 0.034 Uiso 1 1 calc R U . . .
P1 P 0.37951(4) 0.49596(12) 0.33583(4) 0.0242(2) Uani 1 1 d . . . . .
C21 C 0.33951(15) 0.3691(4) 0.29589(17) 0.0256(8) Uani 1 1 d . . . . .
C22 C 0.3277(2) 0.3841(6) 0.2409(2) 0.0444(12) Uani 1 1 d . . . . .
H22 H 0.342249 0.460683 0.220860 0.053 Uiso 1 1 calc R U . . .
C23 C 0.2941(2) 0.2861(8) 0.2150(2) 0.0596(17) Uani 1 1 d . . . . .
H23 H 0.285911 0.296708 0.177138 0.072 Uiso 1 1 calc R U . . .
C24 C 0.2727(2) 0.1752(7) 0.2432(3) 0.0574(16) Uani 1 1 d . . . . .
H24 H 0.250326 0.108666 0.224877 0.069 Uiso 1 1 calc R U . . .
C25 C 0.2838(2) 0.1600(6) 0.2982(3) 0.0541(15) Uani 1 1 d . . . . .
H25 H 0.268734 0.083994 0.318171 0.065 Uiso 1 1 calc R U . . .
C26 C 0.31729(19) 0.2574(5) 0.3241(2) 0.0387(11) Uani 1 1 d . . . . .
H26 H 0.325036 0.246881 0.362049 0.046 Uiso 1 1 calc R U . . .
C31 C 0.39343(16) 0.6402(5) 0.28782(18) 0.0303(9) Uani 1 1 d . . . . .
C32 C 0.3679(2) 0.7690(6) 0.2932(2) 0.0468(13) Uani 1 1 d . . . . .
H32 H 0.343347 0.781778 0.321531 0.056 Uiso 1 1 calc R U . . .
C33 C 0.3778(3) 0.8791(7) 0.2578(3) 0.0659(18) Uani 1 1 d . . . . .
H33 H 0.360526 0.968010 0.262483 0.079 Uiso 1 1 calc R U . . .
C34 C 0.4121(3) 0.8631(6) 0.2157(3) 0.0574(16) Uani 1 1 d . . . . .
H34 H 0.417842 0.939349 0.191002 0.069 Uiso 1 1 calc R U . . .
C35 C 0.4380(2) 0.7362(7) 0.2097(3) 0.0619(17) Uani 1 1 d . . . . .
H35 H 0.462179 0.724448 0.180993 0.074 Uiso 1 1 calc R U . . .
C36 C 0.4288(2) 0.6245(6) 0.2456(2) 0.0513(14) Uani 1 1 d . . . . .
H36 H 0.446804 0.536628 0.241227 0.062 Uiso 1 1 calc R U . . .
C41 C 0.44362(16) 0.4101(5) 0.34250(18) 0.0308(10) Uani 1 1 d . . . . .
C42 C 0.48065(19) 0.4760(7) 0.3762(2) 0.0505(14) Uani 1 1 d . . . . .
H42 H 0.471076 0.557340 0.396857 0.061 Uiso 1 1 calc R U . . .
C43 C 0.5319(2) 0.4238(8) 0.3799(3) 0.0652(19) Uani 1 1 d . . . . .
H43 H 0.557276 0.470753 0.402640 0.078 Uiso 1 1 calc R U . . .
C44 C 0.5459(2) 0.3052(8) 0.3512(3) 0.067(2) Uani 1 1 d . . . . .
H44 H 0.581117 0.271192 0.353018 0.080 Uiso 1 1 calc R U . . .
C45 C 0.5090(2) 0.2363(7) 0.3198(2) 0.0613(18) Uani 1 1 d . . . . .
H45 H 0.518374 0.152035 0.300870 0.074 Uiso 1 1 calc R U . . .
C46 C 0.4576(2) 0.2875(6) 0.3151(2) 0.0447(13) Uani 1 1 d . . . . .
H46 H 0.432261 0.238193 0.293179 0.054 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.062(3) . y
Cu1 N12 2.116(3) . y
Cu1 P1 2.1968(11) . y
Cu1 I1 2.6127(6) . y
N1 C5 1.345(5) . ?
N1 N2 1.351(5) . ?
N2 C3 1.356(5) . ?
N2 C6 1.436(5) . ?
C3 C4 1.367(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(6) . ?
C4 H4 0.9500 . ?
C5 C12 1.463(6) . ?
C6 C7 1.379(6) . ?
C6 C11 1.382(6) . ?
C7 C8 1.395(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.375(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.369(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.396(7) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 N12 1.346(5) . ?
C12 C16 1.396(5) . ?
N12 C13 1.345(5) . ?
C13 C14 1.387(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.375(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
P1 C41 1.822(4) . ?
P1 C31 1.831(5) . ?
P1 C21 1.834(4) . ?
C21 C22 1.379(6) . ?
C21 C26 1.382(6) . ?
C22 C23 1.398(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.367(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.376(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(7) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C32 1.379(7) . ?
C31 C36 1.393(6) . ?
C32 C33 1.375(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.372(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.369(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(8) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C46 1.381(7) . ?
C41 C42 1.383(7) . ?
C42 C43 1.393(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.367(10) . ?
C43 H43 0.9500 . ?
C44 C45 1.363(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.394(7) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N12 78.32(13) . . y
N1 Cu1 P1 120.58(9) . . y
N12 Cu1 P1 120.43(10) . . y
N1 Cu1 I1 112.52(9) . . y
N12 Cu1 I1 102.98(10) . . y
P1 Cu1 I1 115.60(4) . . y
C5 N1 N2 105.0(3) . . ?
C5 N1 Cu1 115.1(3) . . ?
N2 N1 Cu1 139.0(2) . . ?
N1 N2 C3 111.5(3) . . ?
N1 N2 C6 119.8(3) . . ?
C3 N2 C6 128.7(4) . . ?
N2 C3 C4 107.1(4) . . ?
N2 C3 H3 126.4 . . ?
C4 C3 H3 126.4 . . ?
C3 C4 C5 105.6(4) . . ?
C3 C4 H4 127.2 . . ?
C5 C4 H4 127.2 . . ?
N1 C5 C4 110.8(4) . . ?
N1 C5 C12 116.7(3) . . ?
C4 C5 C12 132.5(4) . . ?
C7 C6 C11 121.4(4) . . ?
C7 C6 N2 119.3(4) . . ?
C11 C6 N2 119.3(4) . . ?
C6 C7 C8 119.0(4) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
C9 C8 C7 120.3(5) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C10 C9 C8 120.0(4) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 121.0(5) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C6 C11 C10 118.4(5) . . ?
C6 C11 H11 120.8 . . ?
C10 C11 H11 120.8 . . ?
N12 C12 C16 122.3(4) . . ?
N12 C12 C5 114.8(3) . . ?
C16 C12 C5 122.8(4) . . ?
C13 N12 C12 118.2(3) . . ?
C13 N12 Cu1 127.1(3) . . ?
C12 N12 Cu1 114.5(3) . . ?
N12 C13 C14 123.0(4) . . ?
N12 C13 H13 118.5 . . ?
C14 C13 H13 118.5 . . ?
C15 C14 C13 118.3(4) . . ?
C15 C14 H14 120.9 . . ?
C13 C14 H14 120.9 . . ?
C14 C15 C16 120.0(4) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C12 118.1(4) . . ?
C15 C16 H16 120.9 . . ?
C12 C16 H16 120.9 . . ?
C41 P1 C31 101.47(19) . . ?
C41 P1 C21 104.2(2) . . ?
C31 P1 C21 104.4(2) . . ?
C41 P1 Cu1 117.21(15) . . ?
C31 P1 Cu1 118.23(15) . . ?
C21 P1 Cu1 109.66(13) . . ?
C22 C21 C26 118.9(4) . . ?
C22 C21 P1 124.1(4) . . ?
C26 C21 P1 116.9(3) . . ?
C21 C22 C23 119.6(5) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C24 C23 C22 121.0(5) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 119.9(5) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C26 119.2(6) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C21 C26 C25 121.4(5) . . ?
C21 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C32 C31 C36 118.4(5) . . ?
C32 C31 P1 119.2(4) . . ?
C36 C31 P1 122.4(4) . . ?
C33 C32 C31 120.2(5) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C34 C33 C32 121.3(6) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C35 C34 C33 119.4(5) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C36 119.9(5) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C35 C36 C31 120.7(5) . . ?
C35 C36 H36 119.6 . . ?
C31 C36 H36 119.6 . . ?
C46 C41 C42 118.8(4) . . ?
C46 C41 P1 124.3(4) . . ?
C42 C41 P1 116.9(4) . . ?
C41 C42 C43 120.4(6) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C44 C43 C42 120.4(6) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C45 C44 C43 119.4(5) . . ?
C45 C44 H44 120.3 . . ?
C43 C44 H44 120.3 . . ?
C44 C45 C46 121.1(6) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 H45 119.5 . . ?
C41 C46 C45 119.8(6) . . ?
C41 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 N2 C3 0.5(4) . . . . ?
Cu1 N1 N2 C3 168.7(3) . . . . ?
C5 N1 N2 C6 177.8(3) . . . . ?
Cu1 N1 N2 C6 -14.0(6) . . . . ?
N1 N2 C3 C4 -0.5(5) . . . . ?
C6 N2 C3 C4 -177.5(4) . . . . ?
N2 C3 C4 C5 0.3(5) . . . . ?
N2 N1 C5 C4 -0.4(4) . . . . ?
Cu1 N1 C5 C4 -171.8(3) . . . . ?
N2 N1 C5 C12 179.2(3) . . . . ?
Cu1 N1 C5 C12 7.7(4) . . . . ?
C3 C4 C5 N1 0.0(5) . . . . ?
C3 C4 C5 C12 -179.4(4) . . . . ?
N1 N2 C6 C7 -39.9(5) . . . . ?
C3 N2 C6 C7 136.8(5) . . . . ?
N1 N2 C6 C11 141.3(4) . . . . ?
C3 N2 C6 C11 -42.0(6) . . . . ?
C11 C6 C7 C8 -1.4(7) . . . . ?
N2 C6 C7 C8 179.9(4) . . . . ?
C6 C7 C8 C9 0.7(8) . . . . ?
C7 C8 C9 C10 0.4(8) . . . . ?
C8 C9 C10 C11 -0.8(9) . . . . ?
C7 C6 C11 C10 1.0(8) . . . . ?
N2 C6 C11 C10 179.8(5) . . . . ?
C9 C10 C11 C6 0.1(9) . . . . ?
N1 C5 C12 N12 -7.5(5) . . . . ?
C4 C5 C12 N12 171.9(4) . . . . ?
N1 C5 C12 C16 171.8(4) . . . . ?
C4 C5 C12 C16 -8.7(7) . . . . ?
C16 C12 N12 C13 -0.5(6) . . . . ?
C5 C12 N12 C13 178.8(4) . . . . ?
C16 C12 N12 Cu1 -175.8(3) . . . . ?
C5 C12 N12 Cu1 3.6(4) . . . . ?
C12 N12 C13 C14 0.6(7) . . . . ?
Cu1 N12 C13 C14 175.1(4) . . . . ?
N12 C13 C14 C15 0.0(7) . . . . ?
C13 C14 C15 C16 -0.5(7) . . . . ?
C14 C15 C16 C12 0.5(6) . . . . ?
N12 C12 C16 C15 0.0(6) . . . . ?
C5 C12 C16 C15 -179.3(4) . . . . ?
C41 P1 C21 C22 -102.3(4) . . . . ?
C31 P1 C21 C22 3.8(4) . . . . ?
Cu1 P1 C21 C22 131.5(4) . . . . ?
C41 P1 C21 C26 82.3(4) . . . . ?
C31 P1 C21 C26 -171.6(3) . . . . ?
Cu1 P1 C21 C26 -44.0(4) . . . . ?
C26 C21 C22 C23 -0.6(7) . . . . ?
P1 C21 C22 C23 -176.0(4) . . . . ?
C21 C22 C23 C24 -0.1(9) . . . . ?
C22 C23 C24 C25 0.8(9) . . . . ?
C23 C24 C25 C26 -0.9(9) . . . . ?
C22 C21 C26 C25 0.5(7) . . . . ?
P1 C21 C26 C25 176.2(4) . . . . ?
C24 C25 C26 C21 0.2(8) . . . . ?
C41 P1 C31 C32 -145.3(4) . . . . ?
C21 P1 C31 C32 106.6(4) . . . . ?
Cu1 P1 C31 C32 -15.6(5) . . . . ?
C41 P1 C31 C36 35.1(5) . . . . ?
C21 P1 C31 C36 -73.0(5) . . . . ?
Cu1 P1 C31 C36 164.8(4) . . . . ?
C36 C31 C32 C33 -0.6(8) . . . . ?
P1 C31 C32 C33 179.8(5) . . . . ?
C31 C32 C33 C34 1.5(10) . . . . ?
C32 C33 C34 C35 -1.6(11) . . . . ?
C33 C34 C35 C36 0.9(11) . . . . ?
C34 C35 C36 C31 0.0(10) . . . . ?
C32 C31 C36 C35 -0.1(9) . . . . ?
P1 C31 C36 C35 179.5(5) . . . . ?
C31 P1 C41 C46 -99.7(4) . . . . ?
C21 P1 C41 C46 8.6(5) . . . . ?
Cu1 P1 C41 C46 130.0(4) . . . . ?
C31 P1 C41 C42 78.4(4) . . . . ?
C21 P1 C41 C42 -173.3(4) . . . . ?
Cu1 P1 C41 C42 -51.9(4) . . . . ?
C46 C41 C42 C43 3.5(8) . . . . ?
P1 C41 C42 C43 -174.7(5) . . . . ?
C41 C42 C43 C44 -1.2(9) . . . . ?
C42 C43 C44 C45 -1.7(9) . . . . ?
C43 C44 C45 C46 2.2(9) . . . . ?
C42 C41 C46 C45 -3.0(8) . . . . ?
P1 C41 C46 C45 175.1(4) . . . . ?
C44 C45 C46 C41 0.1(8) . . . . ?

_refine_diff_density_max         1.804
_refine_diff_density_min         -1.043
_refine_diff_density_rms         0.118


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane'
