# Supplementary Information (SI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_136DGA23_0m
_database_code_depnum_ccdc_archive 'CCDC 2489658'
loop_
_audit_author_name
_audit_author_address
'Diego Martinez Otero and Ruben Alfredo Toscano '
;UNAM
Mexico
;
_audit_update_record             
;
2025-09-18 deposited with the CCDC.	2026-03-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H17 Cu I N5 O2, 0.883(C2 H3 N)'
_chemical_formula_sum            'C26.77 H19.65 Cu I N5.88 O2'
_chemical_formula_weight         646.12

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

_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                   54.117(2)
_cell_length_b                   11.8772(5)
_cell_length_c                   7.4089(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.1828(8)
_cell_angle_gamma                90
_cell_volume                     4734.4(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9924
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      27.49

_exptl_crystal_description       Prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_F_000             2555
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.191
_exptl_crystal_size_min          0.166
_exptl_absorpt_coefficient_mu    2.266
_shelx_estimated_absorpt_T_min   0.457
_shelx_estimated_absorpt_T_max   0.705
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6436
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec ImuS'
_diffrn_radiation_monochromator  mirrors
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31828
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_limit_h_min       -70
_diffrn_reflns_limit_h_max       70
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.057
_diffrn_reflns_theta_max         27.496
_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             5444
_reflns_number_gt                5031
_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    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0211P)²+15.1404P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     DIRECT
_atom_sites_solution_secondary   DIFMAP
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5444
_refine_ls_number_parameters     430
_refine_ls_number_restraints     272
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0234
_refine_ls_wR_factor_ref         0.0580
_refine_ls_wR_factor_gt          0.0567
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N6 N 0.56863(10) 0.5357(4) 0.7182(7) 0.0385(10) Uani 0.520(5) 1 d D U P A 1
C26 C 0.55369(10) 0.4771(4) 0.7710(8) 0.0388(9) Uani 0.520(5) 1 d D U P A 1
C27 C 0.53469(11) 0.4037(5) 0.8294(11) 0.0393(10) Uani 0.520(5) 1 d D U P A 1
H27A H 0.542390 0.348485 0.916346 0.059 Uiso 0.520(5) 1 calc R U P A 1
H27B H 0.526254 0.364337 0.723985 0.059 Uiso 0.520(5) 1 calc R U P A 1
H27C H 0.522567 0.448603 0.887492 0.059 Uiso 0.520(5) 1 calc R U P A 1
N6A N 0.5670(3) 0.4729(15) 1.044(2) 0.0394(11) Uani 0.147(5) 1 d D U P B 2
C26A C 0.5505(2) 0.4454(18) 0.938(2) 0.0389(9) Uani 0.147(5) 1 d D U P B 2
C27A C 0.5282(3) 0.415(2) 0.823(3) 0.0390(10) Uani 0.147(5) 1 d D U P B 2
H27D H 0.532672 0.370585 0.719490 0.059 Uiso 0.147(5) 1 calc R U P B 2
H27E H 0.519404 0.483247 0.778010 0.059 Uiso 0.147(5) 1 calc R U P B 2
H27F H 0.517306 0.369979 0.892348 0.059 Uiso 0.147(5) 1 calc R U P B 2
N6B N 0.5542(3) 0.4462(16) 1.0358(19) 0.0391(10) Uani 0.129(5) 1 d D U P C 3
C26B C 0.5397(3) 0.4357(19) 0.9088(19) 0.0391(9) Uani 0.129(5) 1 d D U P C 3
C27B C 0.5199(3) 0.4154(19) 0.764(2) 0.0392(11) Uani 0.129(5) 1 d D U P C 3
H27G H 0.526256 0.426474 0.646455 0.059 Uiso 0.129(5) 1 calc R U P C 3
H27H H 0.506224 0.468044 0.775794 0.059 Uiso 0.129(5) 1 calc R U P C 3
H27I H 0.513875 0.337967 0.772514 0.059 Uiso 0.129(5) 1 calc R U P C 3
N6C N 0.5688(5) 0.536(2) 0.6073(19) 0.0388(11) Uani 0.087(4) 1 d D U P D -4
C26C C 0.5670(7) 0.516(3) 0.7594(18) 0.0389(10) Uani 0.087(4) 1 d D U P D -4
C27C C 0.5627(6) 0.482(3) 0.941(2) 0.0389(10) Uani 0.087(4) 1 d D U P D -4
H27J H 0.562320 0.548474 1.018678 0.058 Uiso 0.087(4) 1 calc R U P D -4
H27K H 0.576122 0.431526 0.991281 0.058 Uiso 0.087(4) 1 calc R U P D -4
H27L H 0.546771 0.441984 0.937424 0.058 Uiso 0.087(4) 1 calc R U P D -4
I1 I 0.500000 -0.09459(2) 0.250000 0.01420(5) Uani 1 2 d S T P . .
I2 I 0.500000 0.27464(2) 0.250000 0.02378(6) Uani 1 2 d S T P . .
Cu1 Cu 0.51903(2) 0.08725(2) 0.39861(4) 0.02524(7) Uani 1 1 d . . . . .
O1 O 0.65227(2) -0.14144(11) 0.90300(19) 0.0138(3) Uani 1 1 d . . . . .
O2 O 0.73524(3) 0.29649(12) 0.7696(2) 0.0202(3) Uani 1 1 d . . . . .
N1 N 0.68614(3) 0.10145(13) 0.8018(2) 0.0107(3) Uani 1 1 d . . . . .
N2 N 0.64004(3) 0.00599(13) 0.7159(2) 0.0116(3) Uani 1 1 d D . . . .
H2N H 0.6457(4) 0.0648(14) 0.668(3) 0.014 Uiso 1 1 d D U . . .
N3 N 0.55513(3) 0.11512(15) 0.4964(2) 0.0151(3) Uani 1 1 d . . . . .
N4 N 0.69299(3) 0.31933(13) 0.7178(2) 0.0114(3) Uani 1 1 d D . . . .
H4N H 0.6797(3) 0.2809(18) 0.722(3) 0.017 Uiso 1 1 d D U . . .
N5 N 0.64384(3) 0.64352(14) 0.4911(2) 0.0163(3) Uani 1 1 d . . . . .
C1 C 0.68283(3) -0.00740(15) 0.8423(2) 0.0102(3) Uani 1 1 d . . . . .
C2 C 0.70235(4) -0.08011(16) 0.8991(3) 0.0118(3) Uani 1 1 d . . . . .
H2A H 0.699202 -0.156989 0.923646 0.014 Uiso 1 1 calc R U . . .
C3 C 0.72643(3) -0.03844(16) 0.9194(3) 0.0130(4) Uani 1 1 d . . . . .
H3 H 0.740088 -0.086248 0.957221 0.016 Uiso 1 1 calc R U . . .
C4 C 0.73016(4) 0.07441(16) 0.8831(3) 0.0131(4) Uani 1 1 d . . . . .
H4 H 0.746345 0.106275 0.899676 0.016 Uiso 1 1 calc R U . . .
C5 C 0.70958(3) 0.14012(16) 0.8218(2) 0.0107(3) Uani 1 1 d . . . . .
C6 C 0.65678(3) -0.05431(15) 0.8235(2) 0.0104(3) Uani 1 1 d . . . . .
C7 C 0.61493(3) -0.02506(16) 0.6626(3) 0.0114(3) Uani 1 1 d . . . . .
C8 C 0.60776(4) -0.13585(17) 0.6465(3) 0.0149(4) Uani 1 1 d . . . . .
H8 H 0.619566 -0.194168 0.674601 0.018 Uiso 1 1 calc R U . . .
C9 C 0.58282(4) -0.16257(17) 0.5880(3) 0.0173(4) Uani 1 1 d . . . . .
H9 H 0.577842 -0.239304 0.581672 0.021 Uiso 1 1 calc R U . . .
C10 C 0.56557(4) -0.08051(17) 0.5402(3) 0.0161(4) Uani 1 1 d . . . . .
H10 H 0.548902 -0.100565 0.499600 0.019 Uiso 1 1 calc R U . . .
C11 C 0.57260(3) 0.03383(16) 0.5511(3) 0.0124(4) Uani 1 1 d . . . . .
C12 C 0.56196(4) 0.22185(17) 0.5115(3) 0.0178(4) Uani 1 1 d . . . . .
H12 H 0.550073 0.277704 0.470921 0.021 Uiso 1 1 calc R U . . .
C13 C 0.58572(4) 0.25774(17) 0.5839(3) 0.0176(4) Uani 1 1 d . . . . .
H13 H 0.589451 0.335764 0.594803 0.021 Uiso 1 1 calc R U . . .
C14 C 0.60342(4) 0.17900(17) 0.6386(3) 0.0144(4) Uani 1 1 d . . . . .
H14 H 0.619517 0.201658 0.689317 0.017 Uiso 1 1 calc R U . . .
C15 C 0.59744(3) 0.06352(16) 0.6186(3) 0.0115(3) Uani 1 1 d . . . . .
C16 C 0.71409(3) 0.26040(16) 0.7687(3) 0.0123(4) Uani 1 1 d . . . . .
C17 C 0.69108(3) 0.43671(16) 0.6875(3) 0.0115(3) Uani 1 1 d . . . . .
C18 C 0.70964(4) 0.51022(16) 0.7524(3) 0.0139(4) Uani 1 1 d . . . . .
H18 H 0.724751 0.482173 0.813076 0.017 Uiso 1 1 calc R U . . .
C19 C 0.70614(4) 0.62771(17) 0.7285(3) 0.0159(4) Uani 1 1 d . . . . .
H19 H 0.719114 0.677883 0.771871 0.019 Uiso 1 1 calc R U . . .
C20 C 0.68446(4) 0.66997(16) 0.6443(3) 0.0153(4) Uani 1 1 d . . . . .
H20 H 0.682300 0.749094 0.632424 0.018 Uiso 1 1 calc R U . . .
C21 C 0.66517(4) 0.59642(15) 0.5745(3) 0.0130(4) Uani 1 1 d . . . . .
C22 C 0.62614(4) 0.57442(18) 0.4243(3) 0.0181(4) Uani 1 1 d . . . . .
H22 H 0.610976 0.606434 0.371309 0.022 Uiso 1 1 calc R U . . .
C23 C 0.62819(4) 0.45602(17) 0.4262(3) 0.0161(4) Uani 1 1 d . . . . .
H23 H 0.615069 0.410527 0.370651 0.019 Uiso 1 1 calc R U . . .
C24 C 0.64940(4) 0.40780(16) 0.5093(3) 0.0139(4) Uani 1 1 d . . . . .
H24 H 0.651243 0.328251 0.511734 0.017 Uiso 1 1 calc R U . . .
C25 C 0.66856(3) 0.47793(15) 0.5917(2) 0.0109(3) Uani 1 1 d . . . . .


_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
N6 C26 1.166(7) . ?
C26 C27 1.449(8) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
N6A C26A 1.167(7) . ?
C26A C27A 1.451(8) . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
N6B C26B 1.168(7) . ?
C26B C27B 1.451(8) . ?
C27B H27G 0.9800 . ?
C27B H27H 0.9800 . ?
C27B H27I 0.9800 . ?
N6C C26C 1.167(7) . ?
C26C C27C 1.450(8) . ?
C27C H27J 0.9800 . ?
C27C H27K 0.9800 . ?
C27C H27L 0.9800 . ?
I1 Cu1 2.5872(3) . ?
I1 Cu1 2.5872(3) 2_655 ?
I1 Cu1 2.9025(4) 6 ?
I1 Cu1 2.9025(3) 5_656 ?
I2 Cu1 2.6424(3) . ?
I2 Cu1 2.6425(3) 2_655 ?
Cu1 N3 2.0361(17) . ?
Cu1 Cu1 2.8489(6) 2_655 ?
O1 C6 1.228(2) . ?
O2 C16 1.222(2) . ?
N1 C5 1.342(2) . ?
N1 C1 1.344(2) . ?
N2 C6 1.347(2) . ?
N2 C7 1.422(2) . ?
N2 H2N 0.856(10) . ?
N3 C12 1.322(3) . ?
N3 C11 1.381(2) . ?
N4 C16 1.358(2) . ?
N4 C17 1.414(2) . ?
N4 H4N 0.854(10) . ?
N5 C22 1.317(3) . ?
N5 C21 1.369(3) . ?
C1 C2 1.394(3) . ?
C1 C6 1.508(2) . ?
C2 C3 1.387(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.386(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(3) . ?
C4 H4 0.9500 . ?
C5 C16 1.509(3) . ?
C7 C8 1.373(3) . ?
C7 C15 1.430(3) . ?
C8 C9 1.409(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.369(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.410(3) . ?
C10 H10 0.9500 . ?
C11 C15 1.427(3) . ?
C12 C13 1.405(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.368(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.413(3) . ?
C14 H14 0.9500 . ?
C17 C18 1.378(3) . ?
C17 C25 1.429(3) . ?
C18 C19 1.417(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.364(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.416(3) . ?
C20 H20 0.9500 . ?
C21 C25 1.423(3) . ?
C22 C23 1.411(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.368(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.416(3) . ?
C24 H24 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
N6 C26 C27 177.8(7) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N6A C26A C27A 173.5(12) . . ?
C26A C27A H27D 109.5 . . ?
C26A C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
C26A C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
N6B C26B C27B 173.5(12) . . ?
C26B C27B H27G 109.5 . . ?
C26B C27B H27H 109.5 . . ?
H27G C27B H27H 109.5 . . ?
C26B C27B H27I 109.5 . . ?
H27G C27B H27I 109.5 . . ?
H27H C27B H27I 109.5 . . ?
N6C C26C C27C 174.0(14) . . ?
C26C C27C H27J 109.5 . . ?
C26C C27C H27K 109.5 . . ?
H27J C27C H27K 109.5 . . ?
C26C C27C H27L 109.5 . . ?
H27J C27C H27L 109.5 . . ?
H27K C27C H27L 109.5 . . ?
Cu1 I1 Cu1 66.812(14) . 2_655 ?
Cu1 I1 Cu1 101.136(9) . 6 ?
Cu1 I1 Cu1 75.920(11) 2_655 6 ?
Cu1 I1 Cu1 75.919(11) . 5_656 ?
Cu1 I1 Cu1 101.134(9) 2_655 5_656 ?
Cu1 I1 Cu1 176.557(13) 6 5_656 ?
Cu1 I2 Cu1 65.239(13) . 2_655 ?
N3 Cu1 I1 127.58(5) . . ?
N3 Cu1 I2 109.10(5) . . ?
I1 Cu1 I2 113.976(11) . . ?
N3 Cu1 Cu1 149.46(5) . 2_655 ?
I1 Cu1 Cu1 56.595(7) . 2_655 ?
I2 Cu1 Cu1 57.381(6) . 2_655 ?
N3 Cu1 I1 95.48(5) . 5_656 ?
I1 Cu1 I1 104.083(10) . 5_656 ?
I2 Cu1 I1 100.857(10) . 5_656 ?
Cu1 Cu1 I1 113.351(15) 2_655 5_656 ?
C5 N1 C1 116.86(16) . . ?
C6 N2 C7 126.03(16) . . ?
C6 N2 H2N 115.5(17) . . ?
C7 N2 H2N 118.1(17) . . ?
C12 N3 C11 117.98(17) . . ?
C12 N3 Cu1 115.77(13) . . ?
C11 N3 Cu1 126.23(14) . . ?
C16 N4 C17 126.67(16) . . ?
C16 N4 H4N 113.5(17) . . ?
C17 N4 H4N 119.0(17) . . ?
C22 N5 C21 117.32(17) . . ?
N1 C1 C2 123.28(17) . . ?
N1 C1 C6 118.73(16) . . ?
C2 C1 C6 117.98(16) . . ?
C3 C2 C1 118.96(17) . . ?
C3 C2 H2A 120.5 . . ?
C1 C2 H2A 120.5 . . ?
C4 C3 C2 118.60(17) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C3 C4 C5 118.45(18) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
N1 C5 C4 123.80(17) . . ?
N1 C5 C16 118.21(16) . . ?
C4 C5 C16 117.95(17) . . ?
O1 C6 N2 125.16(17) . . ?
O1 C6 C1 119.96(16) . . ?
N2 C6 C1 114.88(16) . . ?
C8 C7 N2 121.68(17) . . ?
C8 C7 C15 120.75(17) . . ?
N2 C7 C15 117.52(16) . . ?
C7 C8 C9 119.67(18) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C10 C9 C8 121.53(18) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C9 C10 C11 119.89(18) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
N3 C11 C10 118.96(17) . . ?
N3 C11 C15 121.28(17) . . ?
C10 C11 C15 119.76(17) . . ?
N3 C12 C13 124.01(19) . . ?
N3 C12 H12 118.0 . . ?
C13 C12 H12 118.0 . . ?
C14 C13 C12 119.22(19) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C15 119.16(18) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C14 C15 C11 118.23(17) . . ?
C14 C15 C7 123.48(17) . . ?
C11 C15 C7 118.29(17) . . ?
O2 C16 N4 125.46(18) . . ?
O2 C16 C5 120.58(17) . . ?
N4 C16 C5 113.94(16) . . ?
C18 C17 N4 122.08(17) . . ?
C18 C17 C25 120.46(17) . . ?
N4 C17 C25 117.42(16) . . ?
C17 C18 C19 119.86(18) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C20 C19 C18 121.09(18) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 120.29(18) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
N5 C21 C20 117.76(17) . . ?
N5 C21 C25 122.61(18) . . ?
C20 C21 C25 119.63(18) . . ?
N5 C22 C23 124.35(19) . . ?
N5 C22 H22 117.8 . . ?
C23 C22 H22 117.8 . . ?
C24 C23 C22 118.89(19) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C23 C24 C25 119.18(18) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C24 C25 C21 117.49(17) . . ?
C24 C25 C17 123.94(17) . . ?
C21 C25 C17 118.56(17) . . ?

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 C1 C2 -1.4(3) . . . . ?
C5 N1 C1 C6 179.41(16) . . . . ?
N1 C1 C2 C3 1.5(3) . . . . ?
C6 C1 C2 C3 -179.26(17) . . . . ?
C1 C2 C3 C4 0.4(3) . . . . ?
C2 C3 C4 C5 -2.2(3) . . . . ?
C1 N1 C5 C4 -0.7(3) . . . . ?
C1 N1 C5 C16 177.02(16) . . . . ?
C3 C4 C5 N1 2.5(3) . . . . ?
C3 C4 C5 C16 -175.23(17) . . . . ?
C7 N2 C6 O1 -5.9(3) . . . . ?
C7 N2 C6 C1 173.89(17) . . . . ?
N1 C1 C6 O1 -160.47(17) . . . . ?
C2 C1 C6 O1 20.2(3) . . . . ?
N1 C1 C6 N2 19.8(2) . . . . ?
C2 C1 C6 N2 -159.53(17) . . . . ?
C6 N2 C7 C8 -29.2(3) . . . . ?
C6 N2 C7 C15 153.44(18) . . . . ?
N2 C7 C8 C9 -178.10(18) . . . . ?
C15 C7 C8 C9 -0.8(3) . . . . ?
C7 C8 C9 C10 2.4(3) . . . . ?
C8 C9 C10 C11 -0.8(3) . . . . ?
C12 N3 C11 C10 178.56(19) . . . . ?
Cu1 N3 C11 C10 0.2(3) . . . . ?
C12 N3 C11 C15 -1.3(3) . . . . ?
Cu1 N3 C11 C15 -179.66(14) . . . . ?
C9 C10 C11 N3 177.82(19) . . . . ?
C9 C10 C11 C15 -2.3(3) . . . . ?
C11 N3 C12 C13 -1.6(3) . . . . ?
Cu1 N3 C12 C13 176.96(17) . . . . ?
N3 C12 C13 C14 1.9(3) . . . . ?
C12 C13 C14 C15 0.8(3) . . . . ?
C13 C14 C15 C11 -3.5(3) . . . . ?
C13 C14 C15 C7 176.65(19) . . . . ?
N3 C11 C15 C14 3.8(3) . . . . ?
C10 C11 C15 C14 -176.05(18) . . . . ?
N3 C11 C15 C7 -176.32(17) . . . . ?
C10 C11 C15 C7 3.8(3) . . . . ?
C8 C7 C15 C14 177.60(19) . . . . ?
N2 C7 C15 C14 -5.0(3) . . . . ?
C8 C7 C15 C11 -2.3(3) . . . . ?
N2 C7 C15 C11 175.13(16) . . . . ?
C17 N4 C16 O2 -11.9(3) . . . . ?
C17 N4 C16 C5 169.84(17) . . . . ?
N1 C5 C16 O2 -173.62(18) . . . . ?
C4 C5 C16 O2 4.2(3) . . . . ?
N1 C5 C16 N4 4.7(2) . . . . ?
C4 C5 C16 N4 -177.46(17) . . . . ?
C16 N4 C17 C18 -17.8(3) . . . . ?
C16 N4 C17 C25 164.56(18) . . . . ?
N4 C17 C18 C19 -175.90(18) . . . . ?
C25 C17 C18 C19 1.7(3) . . . . ?
C17 C18 C19 C20 1.0(3) . . . . ?
C18 C19 C20 C21 -1.7(3) . . . . ?
C22 N5 C21 C20 179.03(18) . . . . ?
C22 N5 C21 C25 -0.5(3) . . . . ?
C19 C20 C21 N5 -179.91(18) . . . . ?
C19 C20 C21 C25 -0.4(3) . . . . ?
C21 N5 C22 C23 -2.9(3) . . . . ?
N5 C22 C23 C24 3.0(3) . . . . ?
C22 C23 C24 C25 0.3(3) . . . . ?
C23 C24 C25 C21 -3.4(3) . . . . ?
C23 C24 C25 C17 177.76(18) . . . . ?
N5 C21 C25 C24 3.6(3) . . . . ?
C20 C21 C25 C24 -175.94(17) . . . . ?
N5 C21 C25 C17 -177.49(17) . . . . ?
C20 C21 C25 C17 3.0(3) . . . . ?
C18 C17 C25 C24 175.19(18) . . . . ?
N4 C17 C25 C24 -7.1(3) . . . . ?
C18 C17 C25 C21 -3.7(3) . . . . ?
N4 C17 C25 C21 174.04(16) . . . . ?

_refine_diff_density_max         0.848
_refine_diff_density_min         -1.091
_refine_diff_density_rms         0.074

####################################################################### 
# 
# 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_182DGA24
_database_code_depnum_ccdc_archive 'CCDC 2489659'
loop_
_audit_author_name
_audit_author_address
'Diego Martinez Otero and Ruben Alfredo Toscano '
;UNAM
Mexico
;
_audit_update_record             
;
2025-09-18 deposited with the CCDC.	2026-03-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C25 H17 Cu I N5 O2, 1.5(C0.50 H1.50 N0.50), 1.5(C0.50 H1.50 N0.50)'
_chemical_formula_sum            'C27 H23 Cu I N7 O2'
_chemical_formula_weight         667.96

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

_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                   54.126(4)
_cell_length_b                   11.9193(9)
_cell_length_c                   7.4457(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.286(2)
_cell_angle_gamma                90
_cell_volume                     4774.7(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9846
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      31.52

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_F_000             2656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.373
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.172
_exptl_absorpt_coefficient_mu    2.251
_shelx_estimated_absorpt_T_min   0.487
_shelx_estimated_absorpt_T_max   0.698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.593011
_exptl_absorpt_correction_T_max  0.746247
_exptl_absorpt_process_details   '(Sheldrick, 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus X-ray source'
_diffrn_radiation_monochromator  'Helios multilayer mirror'
_diffrn_measurement_device_type  
'Bruker D8 Venture κ geometry diffractometer 208039-1'
_diffrn_measurement_method       'φ and ω-scans'
_diffrn_detector_area_resol_mean 73.909836
_diffrn_reflns_number            7721
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_limit_h_min       -79
_diffrn_reflns_limit_h_max       78
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.550
_diffrn_reflns_theta_max         31.537
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             7721
_reflns_number_gt                6875
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'APEX5 v2023.9-2-0(Bruker, 2023)'
_computing_cell_refinement       'APEX5 v2023.9-2(Bruker, 2023)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2014)'
_computing_structure_solution    'SHELXS-2012 (Bruker, 2013)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXLe (Hübschle et al, 2011)'
_computing_publication_material  'CIFTAB V 2013/2 (Sheldrick, 2013)'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+127.7452P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7721
_refine_ls_number_parameters     381
_refine_ls_number_restraints     76
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0670
_refine_ls_wR_factor_ref         0.1556
_refine_ls_wR_factor_gt          0.1504
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_restrained_S_all      1.183
_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
I1 I 0.500000 0.27121(6) 0.250000 0.03326(19) Uani 1 2 d S T P . .
I2 I 0.500000 -0.09465(5) 0.250000 0.01961(12) Uani 1 2 d S T P . .
Cu1 Cu 0.51907(2) 0.08493(10) 0.40137(18) 0.0349(3) Uani 1 1 d . . . . .
O1 O 0.65234(9) -0.1404(4) 0.9036(7) 0.0184(10) Uani 1 1 d . . . . .
O2 O 0.73519(9) 0.2965(5) 0.7690(10) 0.0294(13) Uani 1 1 d . . . . .
N1 N 0.55512(11) 0.1141(5) 0.4977(9) 0.0194(12) Uani 1 1 d . . . . .
N2 N 0.64033(10) 0.0063(5) 0.7171(9) 0.0173(10) Uani 1 1 d . . . . .
H2 H 0.645415 0.070688 0.676657 0.021 Uiso 1 1 calc R U . . .
N3 N 0.68625(11) 0.1014(5) 0.8021(7) 0.0149(11) Uani 1 1 d . . . . .
N4 N 0.64373(12) 0.6415(5) 0.4924(9) 0.0228(12) Uani 1 1 d . . . . .
N5 N 0.69291(10) 0.3195(5) 0.7198(8) 0.0175(11) Uani 1 1 d . . . . .
H5 H 0.678968 0.280948 0.708351 0.021 Uiso 1 1 calc R U . . .
C1 C 0.70233(12) -0.0785(5) 0.8976(11) 0.0176(12) Uani 1 1 d . . . . .
H1 H 0.699162 -0.154923 0.923397 0.021 Uiso 1 1 calc R U . . .
C2 C 0.56181(13) 0.2197(6) 0.5149(11) 0.0238(15) Uani 1 1 d . . . . .
H2A H 0.549777 0.274904 0.475342 0.029 Uiso 1 1 calc R U . . .
C3 C 0.58555(13) 0.2575(6) 0.5877(11) 0.0233(15) Uani 1 1 d . . . . .
H3 H 0.589098 0.335339 0.599392 0.028 Uiso 1 1 calc R U . . .
C4 C 0.60331(13) 0.1789(6) 0.6410(10) 0.0184(12) Uani 1 1 d . . . . .
H4 H 0.619376 0.201457 0.692531 0.022 Uiso 1 1 calc R U . . .
C5 C 0.59740(12) 0.0632(5) 0.6184(9) 0.0141(11) Uani 1 1 d . . . . .
C6 C 0.57269(12) 0.0333(6) 0.5544(9) 0.0148(12) Uani 1 1 d . . . . .
C7 C 0.56575(13) -0.0813(7) 0.5405(11) 0.0219(14) Uani 1 1 d . . . . .
H7 H 0.549173 -0.101525 0.497708 0.026 Uiso 1 1 calc R U . . .
C8 C 0.58296(14) -0.1622(6) 0.5889(11) 0.0239(15) Uani 1 1 d . . . . .
H8 H 0.578019 -0.238720 0.583859 0.029 Uiso 1 1 calc R U . . .
C9 C 0.60777(13) -0.1353(6) 0.6458(11) 0.0217(14) Uani 1 1 d . . . . .
H9 H 0.619585 -0.193501 0.673062 0.026 Uiso 1 1 calc R U . . .
C10 C 0.61513(11) -0.0245(5) 0.6625(9) 0.0154(12) Uani 1 1 d . . . . .
C11 C 0.65692(12) -0.0532(5) 0.8237(9) 0.0147(11) Uani 1 1 d . . . . .
C12 C 0.68294(12) -0.0059(5) 0.8417(9) 0.0146(11) Uani 1 1 d . . . . .
C13 C 0.70959(12) 0.1416(6) 0.8217(8) 0.0130(11) Uani 1 1 d . . . . .
C14 C 0.73012(13) 0.0759(6) 0.8817(10) 0.0206(13) Uani 1 1 d . . . . .
H14 H 0.746293 0.107795 0.899571 0.025 Uiso 1 1 calc R U . . .
C15 C 0.72646(12) -0.0372(5) 0.9149(10) 0.0183(12) Uani 1 1 d . . . . .
H15 H 0.740182 -0.085246 0.948798 0.022 Uiso 1 1 calc R U . . .
C16 C 0.71399(13) 0.2612(6) 0.7661(9) 0.0162(12) Uani 1 1 d . . . . .
C17 C 0.69087(12) 0.4367(5) 0.6874(9) 0.0147(11) Uani 1 1 d . . . . .
C18 C 0.66842(13) 0.4764(5) 0.5913(8) 0.0144(12) Uani 1 1 d . . . . .
C19 C 0.64927(13) 0.4065(6) 0.5095(9) 0.0190(13) Uani 1 1 d . . . . .
H19 H 0.651128 0.327240 0.511739 0.023 Uiso 1 1 calc R U . . .
C20 C 0.62810(14) 0.4545(6) 0.4274(10) 0.0215(14) Uani 1 1 d . . . . .
H20 H 0.614912 0.409083 0.373044 0.026 Uiso 1 1 calc R U . . .
C21 C 0.62609(15) 0.5715(6) 0.4246(10) 0.0233(15) Uani 1 1 d . . . . .
H21 H 0.610984 0.603054 0.370034 0.028 Uiso 1 1 calc R U . . .
C23 C 0.66509(14) 0.5953(6) 0.5750(9) 0.0175(12) Uani 1 1 d . . . . .
C24 C 0.68433(14) 0.6685(6) 0.6446(10) 0.0208(13) Uani 1 1 d . . . . .
H24 H 0.682232 0.747417 0.632587 0.025 Uiso 1 1 calc R U . . .
C25 C 0.70589(14) 0.6258(6) 0.7291(11) 0.0224(14) Uani 1 1 d . . . . .
H25 H 0.718820 0.675458 0.774292 0.027 Uiso 1 1 calc R U . . .
C26 C 0.70935(12) 0.5086(6) 0.7506(10) 0.0177(12) Uani 1 1 d . . . . .
H26 H 0.724553 0.480226 0.809101 0.021 Uiso 1 1 calc R U . . .
N6 N 0.5664(6) 0.534(2) 0.719(5) 0.110(7) Uani 0.5 1 d D U P A 1
C27 C 0.5688(8) 0.528(3) 0.548(6) 0.109(8) Uani 0.5 1 d D U P A 1
H27A H 0.554098 0.558850 0.482582 0.163 Uiso 0.5 1 d R U P A 1
H27B H 0.570468 0.450696 0.514579 0.163 Uiso 0.5 1 d R U P A 1
H27C H 0.583072 0.569246 0.520302 0.163 Uiso 0.5 1 d R U P A 1
N7 N 0.5518(7) 0.563(2) 0.491(6) 0.111(7) Uani 0.5 1 d D U P B 2
C28 C 0.5448(8) 0.568(3) 0.651(6) 0.115(8) Uani 0.5 1 d D U P B 2
H28A H 0.558657 0.587561 0.737032 0.173 Uiso 0.5 1 d R U P B 2
H28B H 0.538382 0.496330 0.681627 0.173 Uiso 0.5 1 d R U P B 2
H28C H 0.532052 0.623830 0.652496 0.173 Uiso 0.5 1 d R U P B 2
N8 N 0.5266(8) 0.549(3) 0.379(7) 0.131(10) Uani 0.5 1 d D U P C 3
C29 C 0.5196(9) 0.597(4) 0.226(7) 0.139(12) Uani 0.5 1 d D U P C 3
H29A H 0.503357 0.628983 0.227416 0.209 Uiso 0.5 1 d R U P C 3
H29B H 0.518713 0.535149 0.142394 0.209 Uiso 0.5 1 d R U P C 3
H29C H 0.530806 0.652496 0.189500 0.209 Uiso 0.5 1 d R U P C 3
N9 N 0.5530(6) 0.469(2) 0.807(8) 0.124(8) Uani 0.5 1 d D U P D 4
C30 C 0.5355(8) 0.404(3) 0.852(7) 0.115(10) Uani 0.5 1 d D U P D 4
H30A H 0.540266 0.327157 0.844819 0.172 Uiso 0.5 1 d R U P D 4
H30B H 0.520714 0.417814 0.771742 0.172 Uiso 0.5 1 d R U P D 4
H30C H 0.532344 0.421285 0.973969 0.172 Uiso 0.5 1 d R U P D 4


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.6478(14) 2_655 ?
I1 Cu1 2.6478(14) . ?
I2 Cu1 2.5812(12) 2_655 ?
I2 Cu1 2.5812(12) . ?
I2 Cu1 2.8988(14) 5_656 ?
I2 Cu1 2.8988(14) 6 ?
Cu1 N1 2.034(6) . ?
Cu1 Cu1 2.885(2) 2_655 ?
O1 C11 1.236(8) . ?
O2 C16 1.220(8) . ?
N1 C2 1.311(10) . ?
N1 C6 1.387(9) . ?
N2 C11 1.335(8) . ?
N2 C10 1.427(8) . ?
N2 H2 0.8800 . ?
N3 C12 1.329(8) . ?
N3 C13 1.344(8) . ?
N4 C21 1.326(10) . ?
N4 C23 1.365(9) . ?
N5 C16 1.348(8) . ?
N5 C17 1.420(8) . ?
N5 H5 0.8800 . ?
C1 C12 1.389(8) . ?
C1 C15 1.389(9) . ?
C1 H1 0.9500 . ?
C2 C3 1.413(10) . ?
C2 H2A 0.9500 . ?
C3 C4 1.369(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.422(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.415(9) . ?
C5 C10 1.432(8) . ?
C6 C7 1.417(10) . ?
C7 C8 1.362(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.400(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.382(9) . ?
C9 H9 0.9500 . ?
C11 C12 1.509(9) . ?
C13 C14 1.392(9) . ?
C13 C16 1.511(9) . ?
C14 C15 1.388(10) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C17 C26 1.362(9) . ?
C17 C18 1.422(9) . ?
C18 C19 1.415(9) . ?
C18 C23 1.433(9) . ?
C19 C20 1.364(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.399(10) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C23 C24 1.413(10) . ?
C24 C25 1.362(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.416(10) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
N6 C27 1.29(3) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9599 . ?
N7 C28 1.29(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9601 . ?
N8 C29 1.29(3) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9599 . ?
N9 C30 1.30(3) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9598 . ?
C30 H30C 0.9599 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu1 66.02(5) 2_655 . ?
Cu1 I2 Cu1 67.95(5) 2_655 . ?
Cu1 I2 Cu1 101.15(4) 2_655 5_656 ?
Cu1 I2 Cu1 74.95(4) . 5_656 ?
Cu1 I2 Cu1 74.95(4) 2_655 6 ?
Cu1 I2 Cu1 101.15(4) . 6 ?
Cu1 I2 Cu1 175.42(5) 5_656 6 ?
N1 Cu1 I2 128.19(18) . . ?
N1 Cu1 I1 108.70(19) . . ?
I2 Cu1 I1 113.01(4) . . ?
N1 Cu1 Cu1 148.4(2) . 2_655 ?
I2 Cu1 Cu1 56.02(3) . 2_655 ?
I1 Cu1 Cu1 56.99(2) . 2_655 ?
N1 Cu1 I2 95.71(19) . 5_656 ?
I2 Cu1 I2 105.05(4) . 5_656 ?
I1 Cu1 I2 100.79(4) . 5_656 ?
Cu1 Cu1 I2 113.91(6) 2_655 5_656 ?
C2 N1 C6 117.6(6) . . ?
C2 N1 Cu1 116.3(5) . . ?
C6 N1 Cu1 126.0(5) . . ?
C11 N2 C10 126.3(6) . . ?
C11 N2 H2 116.8 . . ?
C10 N2 H2 116.8 . . ?
C12 N3 C13 117.8(6) . . ?
C21 N4 C23 117.2(6) . . ?
C16 N5 C17 126.8(6) . . ?
C16 N5 H5 116.6 . . ?
C17 N5 H5 116.6 . . ?
C12 C1 C15 118.6(6) . . ?
C12 C1 H1 120.7 . . ?
C15 C1 H1 120.7 . . ?
N1 C2 C3 125.0(7) . . ?
N1 C2 H2A 117.5 . . ?
C3 C2 H2A 117.5 . . ?
C4 C3 C2 118.3(7) . . ?
C4 C3 H3 120.9 . . ?
C2 C3 H3 120.9 . . ?
C3 C4 C5 119.2(6) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C6 C5 C4 118.4(6) . . ?
C6 C5 C10 118.6(6) . . ?
C4 C5 C10 123.0(6) . . ?
N1 C6 C5 121.3(6) . . ?
N1 C6 C7 118.7(6) . . ?
C5 C6 C7 120.0(6) . . ?
C8 C7 C6 119.7(6) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C7 C8 C9 121.6(7) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C10 C9 C8 120.2(6) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 N2 121.9(6) . . ?
C9 C10 C5 119.8(6) . . ?
N2 C10 C5 118.3(6) . . ?
O1 C11 N2 125.1(6) . . ?
O1 C11 C12 120.4(6) . . ?
N2 C11 C12 114.5(6) . . ?
N3 C12 C1 123.4(6) . . ?
N3 C12 C11 119.2(5) . . ?
C1 C12 C11 117.5(6) . . ?
N3 C13 C14 122.8(6) . . ?
N3 C13 C16 118.8(6) . . ?
C14 C13 C16 118.3(6) . . ?
C15 C14 C13 118.6(6) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
C14 C15 C1 118.6(6) . . ?
C14 C15 H15 120.7 . . ?
C1 C15 H15 120.7 . . ?
O2 C16 N5 126.5(7) . . ?
O2 C16 C13 119.8(6) . . ?
N5 C16 C13 113.7(6) . . ?
C26 C17 N5 121.3(6) . . ?
C26 C17 C18 121.3(6) . . ?
N5 C17 C18 117.3(6) . . ?
C19 C18 C17 124.5(6) . . ?
C19 C18 C23 117.8(6) . . ?
C17 C18 C23 117.7(6) . . ?
C20 C19 C18 119.1(6) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C19 C20 C21 119.0(7) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
N4 C21 C20 124.8(7) . . ?
N4 C21 H21 117.6 . . ?
C20 C21 H21 117.6 . . ?
N4 C23 C24 118.1(6) . . ?
N4 C23 C18 122.0(7) . . ?
C24 C23 C18 120.0(6) . . ?
C25 C24 C23 119.9(7) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 121.2(7) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C17 C26 C25 119.9(6) . . ?
C17 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
N6 C27 H27A 108.3 . . ?
N6 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N6 C27 H27C 110.6 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N7 C28 H28A 110.0 . . ?
N7 C28 H28B 109.2 . . ?
H28A C28 H28B 109.5 . . ?
N7 C28 H28C 109.3 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N8 C29 H29A 110.3 . . ?
N8 C29 H29B 102.8 . . ?
H29A C29 H29B 109.5 . . ?
N8 C29 H29C 115.0 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N9 C30 H30A 110.3 . . ?
N9 C30 H30B 108.6 . . ?
H30A C30 H30B 109.5 . . ?
N9 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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
C6 N1 C2 C3 -0.3(13) . . . . ?
Cu1 N1 C2 C3 176.6(7) . . . . ?
N1 C2 C3 C4 1.7(13) . . . . ?
C2 C3 C4 C5 1.1(12) . . . . ?
C3 C4 C5 C6 -4.9(11) . . . . ?
C3 C4 C5 C10 177.0(7) . . . . ?
C2 N1 C6 C5 -3.8(11) . . . . ?
Cu1 N1 C6 C5 179.7(5) . . . . ?
C2 N1 C6 C7 178.8(7) . . . . ?
Cu1 N1 C6 C7 2.2(10) . . . . ?
C4 C5 C6 N1 6.4(10) . . . . ?
C10 C5 C6 N1 -175.5(7) . . . . ?
C4 C5 C6 C7 -176.2(7) . . . . ?
C10 C5 C6 C7 2.0(10) . . . . ?
N1 C6 C7 C8 177.5(7) . . . . ?
C5 C6 C7 C8 0.0(11) . . . . ?
C6 C7 C8 C9 -2.5(12) . . . . ?
C7 C8 C9 C10 3.1(13) . . . . ?
C8 C9 C10 N2 -178.9(7) . . . . ?
C8 C9 C10 C5 -1.1(12) . . . . ?
C11 N2 C10 C9 -28.9(12) . . . . ?
C11 N2 C10 C5 153.2(7) . . . . ?
C6 C5 C10 C9 -1.4(10) . . . . ?
C4 C5 C10 C9 176.7(7) . . . . ?
C6 C5 C10 N2 176.5(6) . . . . ?
C4 C5 C10 N2 -5.4(10) . . . . ?
C10 N2 C11 O1 -6.2(12) . . . . ?
C10 N2 C11 C12 173.5(6) . . . . ?
C13 N3 C12 C1 -1.6(10) . . . . ?
C13 N3 C12 C11 179.1(6) . . . . ?
C15 C1 C12 N3 0.6(11) . . . . ?
C15 C1 C12 C11 179.9(7) . . . . ?
O1 C11 C12 N3 -160.1(6) . . . . ?
N2 C11 C12 N3 20.1(9) . . . . ?
O1 C11 C12 C1 20.5(10) . . . . ?
N2 C11 C12 C1 -159.2(7) . . . . ?
C12 N3 C13 C14 -0.3(9) . . . . ?
C12 N3 C13 C16 176.1(6) . . . . ?
N3 C13 C14 C15 3.0(11) . . . . ?
C16 C13 C14 C15 -173.4(7) . . . . ?
C13 C14 C15 C1 -3.9(11) . . . . ?
C12 C1 C15 C14 2.2(11) . . . . ?
C17 N5 C16 O2 -8.7(12) . . . . ?
C17 N5 C16 C13 170.1(6) . . . . ?
N3 C13 C16 O2 -174.1(7) . . . . ?
C14 C13 C16 O2 2.5(10) . . . . ?
N3 C13 C16 N5 7.0(9) . . . . ?
C14 C13 C16 N5 -176.5(6) . . . . ?
C16 N5 C17 C26 -19.6(11) . . . . ?
C16 N5 C17 C18 162.3(7) . . . . ?
C26 C17 C18 C19 174.8(7) . . . . ?
N5 C17 C18 C19 -7.1(10) . . . . ?
C26 C17 C18 C23 -4.7(10) . . . . ?
N5 C17 C18 C23 173.4(6) . . . . ?
C17 C18 C19 C20 177.2(7) . . . . ?
C23 C18 C19 C20 -3.3(10) . . . . ?
C18 C19 C20 C21 0.8(11) . . . . ?
C23 N4 C21 C20 -1.8(12) . . . . ?
C19 C20 C21 N4 1.9(13) . . . . ?
C21 N4 C23 C24 178.6(7) . . . . ?
C21 N4 C23 C18 -0.9(10) . . . . ?
C19 C18 C23 N4 3.4(10) . . . . ?
C17 C18 C23 N4 -177.0(6) . . . . ?
C19 C18 C23 C24 -176.1(6) . . . . ?
C17 C18 C23 C24 3.5(10) . . . . ?
N4 C23 C24 C25 179.6(7) . . . . ?
C18 C23 C24 C25 -0.8(11) . . . . ?
C23 C24 C25 C26 -0.7(12) . . . . ?
N5 C17 C26 C25 -174.8(7) . . . . ?
C18 C17 C26 C25 3.3(11) . . . . ?
C24 C25 C26 C17 -0.4(12) . . . . ?

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
_geom_hbond_publ_flag
N2 H2 O1 0.88 2.27 2.960(8) 135.7 6 yes
N5 H5 N3 0.88 2.27 2.705(8) 110.2 . yes
C2 H2A I1 0.95 3.01 3.744(7) 134.7 . yes
C7 H7 I2 0.95 3.07 3.960(7) 156.9 . yes
C9 H9 O1 0.95 2.41 2.914(9) 112.7 . yes
C26 H26 O2 0.95 2.29 2.886(9) 119.9 . yes
C28^b H28B^b N7^b 0.96 2.44 2.96(4) 113.8 6_566 yes
C28^b H28C^b I1 0.96 2.32 3.24(4) 160.4 5_666 yes
C29^c H29A^c I2 0.96 3.30 3.84(4) 117.1 1_565 yes
C29^c H29A^c N8^c 0.96 1.97 2.60(6) 120.9 2_655 yes
C29^c H29B^c N8^c 0.96 2.28 3.17(5) 153.0 6_565 yes

_refine_diff_density_max         1.497
_refine_diff_density_min         -1.831
_refine_diff_density_rms         0.203

####################################################################### 
# 
# 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_04484prism
_database_code_depnum_ccdc_archive 'CCDC 2489661'
loop_
_audit_author_name
_audit_author_address
'Josefina Perles Hernaez'
;Universidad Autonoma de Madrid 
Spain
;
_audit_update_record             
;
2025-09-18 deposited with the CCDC.	2026-03-26 downloaded from the CCDC.
;
_audit_creation_date             2025-07-16
_audit_creation_method           
;
Olex2 1.5-ac7-016
(compiled 2025.05.29 svn.r8cd99b3d for Rigaku Oxford Diffraction, GUI svn.r7254)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'CP1-BzCN amber prism 275K'
_chemical_formula_moiety         'C25 H17 Cu I N5 O2'
_chemical_formula_sum            'C25 H17 Cu I N5 O2'
_chemical_formula_weight         609.88
_chemical_melting_point          ?
_chemical_oxdiff_formula         C27H20CuIN6O2
_chemical_oxdiff_usercomment     'CP1-BzCN amber prism 275K '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   24.5179(2)
_cell_length_b                   12.10340(10)
_cell_length_c                   7.53410(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.3220(10)
_cell_angle_gamma                90
_cell_volume                     2226.11(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24534
_cell_measurement_temperature    275.00(10)
_cell_measurement_theta_max      68.2170
_cell_measurement_theta_min      3.6050
_shelx_estimated_absorpt_T_max   0.704
_shelx_estimated_absorpt_T_min   0.292
_exptl_absorpt_coefficient_mu    12.560
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_correction_T_min  0.543
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.117a (Rigaku Oxford Diffraction, 2025)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1200
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -1 0.0573
-1 0 1 0.0713
-1 -1 1 0.0627
1 -1 -1 0.0540
-1 1 0 0.0392
1 0 0 0.0120
-1 0 0 0.0194
1 1 0 0.0323
0 1 0 0.0352
0 -1 0 0.0250
0 0 1 0.0696
0 -1 -1 0.0561
0 1 -1 0.0644
0 -1 1 0.0618
-1 1 -1 0.0599
1 0 1 0.0631
-1 -1 -1 0.0570
-1 0 -1 0.0557
1 2 1 0.0404
2 -1 1 0.0511

_exptl_crystal_recrystallization_method 'obtained from benzonitrile'
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9972 0.0025 -0.9987 -0.0699 -0.1959 0.0185
-0.9972 -0.0025 0.9987 0.0699 0.1959 -0.0185
-0.9943 -1.0026 0.9985 0.0739 0.1825 -0.1451
1.0002 -0.9976 -0.9990 -0.0658 -0.2093 -0.1080
-1.0019 0.9990 0.0002 0.0584 0.0055 0.1294
0.9989 0.0011 0.0000 -0.0625 0.0079 -0.0028
-0.9989 -0.0011 -0.0000 0.0625 -0.0079 0.0028
0.9960 1.0012 0.0003 -0.0666 0.0213 0.1237
-0.0030 1.0001 0.0003 -0.0041 0.0134 0.1266
0.0030 -1.0001 -0.0003 0.0041 -0.0134 -0.1266
0.0017 -0.0015 0.9988 0.0074 0.2038 -0.0214
0.0013 -0.9987 -0.9990 -0.0033 -0.2172 -0.1052
-0.0047 1.0016 -0.9985 -0.0114 -0.1904 0.1479
0.0047 -1.0016 0.9985 0.0114 0.1904 -0.1479
-1.0036 1.0005 -0.9986 0.0510 -0.1983 0.1507
1.0006 -0.0004 0.9988 -0.0551 0.2117 -0.0242
-0.9977 -0.9997 -0.9991 0.0592 -0.2251 -0.1024
-1.0006 0.0004 -0.9988 0.0551 -0.2117 0.0242
0.9947 1.9998 0.9993 -0.0633 0.2385 0.2289
2.0025 -0.9994 0.9986 -0.1135 0.2062 -0.1535

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            41076
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.288
_diffrn_reflns_theta_min         3.621
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      275.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00 -22.00   0.50    0.06    --  -87.36  61.00-120.00   86
  2  ω    -11.00  23.00   0.50    0.06    --  -51.77   8.00  15.00   68
  3  ω    -47.00 -11.00   0.50    0.06    --  -87.36  45.00 150.00   72
  4  ω    -48.00 -14.00   0.50    0.06    --    2.00 118.00  83.10   68
  5  ω    -55.00 -30.00   0.50    0.06    --   18.00 157.00 135.35   50
  6  ω      3.00  28.00   0.50    0.06    --   38.00  95.00 122.94   50
  7  ω      8.00  33.00   0.50    0.06    --   42.00  93.00 -10.70   50
  8  ω     10.00  35.00   0.50    0.06    --   42.00  90.00-122.73   50
  9  ω     54.00  82.00   0.50    0.06    --   50.52   8.00  15.00   56
 10  ω     30.00  55.00   0.50    0.06    --   54.00  77.00 138.76   50
 11  ω     36.00  64.00   0.50    0.06    --   58.00  77.00 170.03   56
 12  ω     46.00  72.00   0.50    0.06    --   70.00  77.00 144.38   52
 13  ω     50.00  75.00   0.50    0.06    --   74.00  77.00 139.53   50
 14  ω     54.00  81.00   0.50    0.06    --   78.00  77.00 164.19   54
 15  ω     52.00  78.00   0.50    0.06    --   74.00  77.00  90.22   52
 16  ω     51.00  77.00   0.50    0.06    --   74.00  77.00  83.55   52
 17  ω     38.00  73.00   0.50    0.06    --   62.00  77.00  45.96   70
 18  ω     40.00  65.00   0.50    0.06    --   62.00  75.00  70.15   50
 19  ω     31.00  56.00   0.50    0.06    --   54.00  75.00 115.25   50
 20  ω     34.00  60.00   0.50    0.06    --   58.00  76.00 142.16   52
 21  ω     78.00 133.00   0.50    0.06    --  102.50  77.00  90.00  110
 22  ω    129.00 156.00   0.50    0.06    --  102.50   8.00  15.00   54
 23  ω     89.00 115.00   0.50    0.06    --  102.50   8.00  15.00   52
 24  ω     39.00  64.00   0.50    0.06    --  102.50   8.00  15.00   50
 25  ω     36.00  75.00   0.50    0.06    --  102.50 -95.00 120.00   78
 26  ω     64.00  90.00   0.50    0.06    --  102.50 -95.00  90.00   52
 27  ω     37.00  63.00   0.50    0.06    --  102.50 -95.00  90.00   52
 28  ω     47.00  72.00   0.50    0.06    --  102.50-125.00-180.00   50
 29  ω     87.00 112.00   0.50    0.06    --  102.50-125.00-180.00   50
 30  ω     37.00 104.00   0.50    0.06    --  102.50 -95.00-180.00  134
 31  ω    -24.00  25.00   0.50    0.06    --   50.52  -8.00-159.00   98
 32  ω     26.00  54.00   0.50    0.06    --  102.50 -45.00-150.00   56
 33  ω     26.00  53.00   0.50    0.06    --  102.50 -45.00   0.00   54
 34  ω     27.00  52.00   0.50    0.06    --  102.50 -45.00  60.00   50
 35  ω     27.00  53.00   0.50    0.06    --  102.50 -45.00  90.00   52
 36  ω     -9.00  47.00   0.50    0.06    --   50.52 -38.00  30.00  112
 37  ω    -83.00 -57.00   0.50    0.06    --  -82.00 -77.00  51.07   52
 38  ω    -85.00 -59.00   0.50    0.06    --  -82.00 -77.00 151.60   52
 39  ω    -89.00 -61.00   0.50    0.06    --  -86.00 -77.00 153.75   56
 40  ω    -90.00 -65.00   0.50    0.06    --  -90.00 -77.00 139.27   50
 41  ω    -89.00 -63.00   0.50    0.06    --  -87.36 -77.00  90.00   52
 42  ω   -100.00 -65.00   0.50    0.06    --  -90.00 -77.00  70.89   70
 43  ω    -90.00 -64.00   0.50    0.06    --  -87.36 -77.00  60.00   52
 44  ω    -96.00 -71.00   0.50    0.06    --  -95.50 -77.00 115.89   50
 45  ω   -102.00 -72.00   0.50    0.06    --  -95.50 -77.00 135.11   60
 46  ω    -92.00 -63.00   0.50    0.06    --  -86.00 -75.00 117.69   58
 47  ω    -92.00 -67.00   0.50    0.06    --  -90.00 -75.00 100.80   50
 48  ω    -84.00 -59.00   0.50    0.06    --  -82.00 -75.00 103.47   50
 49  ω   -147.00 -73.00   0.50    0.06    --  -95.50 -77.00  74.77  148
 50  ω   -162.00-123.00   0.50    0.06    --  -95.50 -77.00 135.11   78
 51  ω   -147.00-121.00   0.50    0.06    --  -90.00 -75.00 100.80   52
 52  ω   -151.00-125.00   0.50    0.06    --  -90.00 -75.00  34.16   52
 53  ω    -90.00 -64.00   0.50    0.06    --  -86.00 -75.00  78.05   52
 54  ω    -77.00 -51.00   0.50    0.06    --  -74.00 -74.00  64.84   52
 55  ω    -77.00 -51.00   0.50    0.06    --  -74.00 -74.00  76.89   52
 56  ω    -77.00 -51.00   0.50    0.06    --  -74.00 -74.00  70.86   52
 57  ω   -150.00 -71.00   0.50    0.06    --  -94.00 -74.00 155.72  158
 58  ω   -163.00 -78.00   0.50    0.06    --  -94.00 -73.00  52.03  170
 59  ω    -99.00 -70.00   0.50    0.06    --  -90.00 -72.00 139.27   58
 60  ω    -81.00 -56.00   0.50    0.06    --  -78.00 -72.00 115.79   50
 61  ω    -83.00 -57.00   0.50    0.06    --  -78.00 -72.00  88.84   52
 62  ω   -105.00 -75.00   0.50    0.06    --  -95.50 -71.00 111.80   60
 63  ω   -100.00 -72.00   0.50    0.06    --  -94.00 -72.00  55.43   56
 64  ω   -118.00 -65.00   0.50    0.06    --  -86.00 -71.00  60.11  106
 65  ω   -127.00 -99.00   0.50    0.06    --  -86.00 -70.00  82.96   56
 66  ω    -92.00 -66.00   0.50    0.06    --  -86.00 -70.00  82.96   52
 67  ω    -94.00 -53.00   0.50    0.06    --  -70.00 -68.00 152.20   82
 68  ω    -96.00 -70.00   0.50    0.06    --  -90.00 -75.00  34.16   52
 69  ω   -130.00 -66.00   0.50    0.06    --  -86.00 -66.00  21.82  128
 70  ω   -166.00 -75.00   0.50    0.06    --  -95.50 -69.00  10.76  182
 71  ω   -116.00 -63.00   0.50    0.06    --  -87.36 -77.00-180.00  106
 72  ω    -80.00 -55.00   0.50    0.06    --  -51.77  -8.00-159.00   50
 73  ω   -110.00 -85.00   0.50    0.06    --  -87.36  -8.00-159.00   50
 74  ω    -78.00 -53.00   0.50    0.06    --  -87.36 125.00   0.00   50
 75  ω    -56.00 -29.00   0.50    0.06    --  -95.50 110.00 -45.17   54
 76  ω   -108.00 -60.00   0.50    0.06    --  -95.50 110.00 -45.17   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0625486000
_diffrn_orient_matrix_UB_12      -0.0042673000
_diffrn_orient_matrix_UB_13      0.0074745000
_diffrn_orient_matrix_UB_21      0.0078847000
_diffrn_orient_matrix_UB_22      0.0133884000
_diffrn_orient_matrix_UB_23      0.2040670000
_diffrn_orient_matrix_UB_31      -0.0029475000
_diffrn_orient_matrix_UB_32      0.1265334000
_diffrn_orient_matrix_UB_33      -0.0211971000
_diffrn_oxdiff_digest_hkl        
;
437b215760ea74d16840cb7a2dabd891fa2f56
;
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_oxdiff_measurement_exp_name 04484prism.par
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3785
_reflns_number_total             4072
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.44.117a (Rigaku OD, 2025)'
_computing_data_collection       
'CrysAlisPro system (CCD 44.117a 64-bit (release 07-07-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.117a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5-ac7-016 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac7-016 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.494
_refine_diff_density_min         -1.706
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4072
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0350
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0436P)²+2.8809P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.0932
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13),
 C14(H14), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), N2(H2A),
 N4(H4A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
C1 C 0.14466(13) 0.2549(3) 0.4346(4) 0.0351(6) Uani 1 1 d . . . . .
C2 C 0.10057(15) 0.1863(3) 0.4597(5) 0.0427(8) Uani 1 1 d . . . . .
H2 H 0.106130 0.112206 0.488474 0.051 Uiso 1 1 calc R U . . .
C3 C 0.04859(14) 0.2300(3) 0.4414(5) 0.0487(8) Uani 1 1 d . . . . .
H3 H 0.018361 0.185914 0.457417 0.058 Uiso 1 1 calc R U . . .
C4 C 0.04206(14) 0.3405(3) 0.3987(5) 0.0450(8) Uani 1 1 d . . . . .
H4 H 0.007463 0.372630 0.387965 0.054 Uiso 1 1 calc R U . . .
C5 C 0.08828(12) 0.4025(3) 0.3720(4) 0.0364(6) Uani 1 1 d . . . . .
C6 C 0.20139(13) 0.2059(2) 0.4563(4) 0.0361(7) Uani 1 1 d . . . . .
C7 C 0.29388(12) 0.2280(3) 0.3623(4) 0.0371(7) Uani 1 1 d . . . . .
C8 C 0.30523(15) 0.1183(3) 0.3459(5) 0.0491(8) Uani 1 1 d . . . . .
H8 H 0.277343 0.066304 0.347569 0.059 Uiso 1 1 calc R U . . .
C9 C 0.35927(15) 0.0838(3) 0.3266(6) 0.0535(9) Uani 1 1 d . . . . .
H9 H 0.366658 0.008816 0.316884 0.064 Uiso 1 1 calc R U . . .
C10 C 0.40078(15) 0.1577(3) 0.3217(5) 0.0514(9) Uani 1 1 d . . . . .
H10 H 0.436226 0.133150 0.310185 0.062 Uiso 1 1 calc R U . . .
C11 C 0.38998(13) 0.2718(3) 0.3343(4) 0.0394(7) Uani 1 1 d . . . . .
C12 C 0.42228(15) 0.4513(3) 0.3319(5) 0.0516(9) Uani 1 1 d . . . . .
H12 H 0.450950 0.500510 0.321893 0.062 Uiso 1 1 calc R U . . .
C13 C 0.37041(15) 0.4944(3) 0.3545(5) 0.0500(8) Uani 1 1 d . . . . .
H13 H 0.365200 0.570375 0.360090 0.060 Uiso 1 1 calc R U . . .
C14 C 0.32765(13) 0.4241(3) 0.3683(5) 0.0421(7) Uani 1 1 d . . . . .
H14 H 0.293159 0.451615 0.385963 0.050 Uiso 1 1 calc R U . . .
C15 C 0.33603(13) 0.3092(2) 0.3557(4) 0.0363(7) Uani 1 1 d . . . . .
C16 C 0.08093(13) 0.5215(3) 0.3153(4) 0.0413(7) Uani 1 1 d . . . . .
C17 C 0.13571(13) 0.6891(2) 0.2667(4) 0.0370(7) Uani 1 1 d . . . . .
C18 C 0.09683(15) 0.7657(3) 0.3028(5) 0.0466(8) Uani 1 1 d . . . . .
H18 H 0.063444 0.742926 0.339656 0.056 Uiso 1 1 calc R U . . .
C19 C 0.10807(17) 0.8791(3) 0.2835(5) 0.0539(9) Uani 1 1 d . . . . .
H19 H 0.081379 0.930434 0.306219 0.065 Uiso 1 1 calc R U . . .
C20 C 0.15603(17) 0.9152(3) 0.2335(5) 0.0535(9) Uani 1 1 d . . . . .
H20 H 0.162457 0.990631 0.224820 0.064 Uiso 1 1 calc R U . . .
C21 C 0.19706(15) 0.8385(3) 0.1936(5) 0.0434(8) Uani 1 1 d . . . . .
C22 C 0.28250(18) 0.8067(3) 0.1066(5) 0.0572(10) Uani 1 1 d . . . . .
H22 H 0.316014 0.833785 0.077295 0.069 Uiso 1 1 calc R U . . .
C23 C 0.27537(15) 0.6915(3) 0.1083(5) 0.0479(8) Uani 1 1 d . . . . .
H23 H 0.302846 0.644523 0.076388 0.057 Uiso 1 1 calc R U . . .
C24 C 0.22730(13) 0.6501(3) 0.1577(4) 0.0399(7) Uani 1 1 d . . . . .
H24 H 0.221459 0.574162 0.159274 0.048 Uiso 1 1 calc R U . . .
C25 C 0.18651(13) 0.7234(3) 0.2065(4) 0.0355(6) Uani 1 1 d . . . . .
Cu1 Cu 0.50788(2) 0.29083(5) 0.30152(9) 0.05797(17) Uani 1 1 d . . . . .
I1 I 0.56378(2) 0.31662(3) 0.04275(4) 0.06624(12) Uani 1 1 d . . . . .
N1 N 0.13918(10) 0.3616(2) 0.3899(3) 0.0334(5) Uani 1 1 d . . . . .
N2 N 0.23952(10) 0.2640(2) 0.3791(4) 0.0392(6) Uani 1 1 d . . . . .
H2A H 0.230237 0.327915 0.336576 0.047 Uiso 1 1 calc R U . . .
N3 N 0.43269(11) 0.3448(2) 0.3239(4) 0.0461(7) Uani 1 1 d . . . . .
N4 N 0.12802(10) 0.5749(2) 0.2944(4) 0.0390(6) Uani 1 1 d . . . . .
H4A H 0.157003 0.534621 0.298257 0.047 Uiso 1 1 calc R U . . .
N5 N 0.24515(15) 0.8787(3) 0.1435(4) 0.0552(8) Uani 1 1 d . . . . .
O1 O 0.20981(10) 0.11911(18) 0.5384(3) 0.0466(5) Uani 1 1 d . . . . .
O2 O 0.03522(10) 0.5612(2) 0.2915(5) 0.0680(8) Uani 1 1 d . . . . .


_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
C1 C2 1.390(4) . ?
C1 C6 1.507(4) . ?
C1 N1 1.338(4) . ?
C2 C3 1.375(5) . ?
C3 C4 1.381(5) . ?
C4 C5 1.390(4) . ?
C5 C16 1.508(5) . ?
C5 N1 1.338(4) . ?
C6 N2 1.344(4) . ?
C6 O1 1.227(4) . ?
C7 C8 1.365(5) . ?
C7 C15 1.430(4) . ?
C7 N2 1.419(4) . ?
C8 C9 1.409(5) . ?
C9 C10 1.358(5) . ?
C10 C11 1.412(5) . ?
C11 C15 1.421(4) . ?
C11 N3 1.377(4) . ?
C12 C13 1.400(5) . ?
C12 N3 1.317(5) . ?
C13 C14 1.362(5) . ?
C14 C15 1.410(4) . ?
C16 N4 1.346(4) . ?
C16 O2 1.217(4) . ?
C17 C18 1.375(5) . ?
C17 C25 1.426(5) . ?
C17 N4 1.413(4) . ?
C18 C19 1.410(5) . ?
C19 C20 1.341(6) . ?
C20 C21 1.421(5) . ?
C21 C25 1.422(4) . ?
C21 N5 1.361(5) . ?
C22 C23 1.405(5) . ?
C22 N5 1.313(6) . ?
C23 C24 1.364(5) . ?
C24 C25 1.411(5) . ?
Cu1 I1 2.5044(7) . ?
Cu1 I1 2.5320(7) 4_566 ?
Cu1 N3 1.978(3) . ?

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
C2 C1 C6 118.2(3) . . ?
N1 C1 C2 123.3(3) . . ?
N1 C1 C6 118.5(3) . . ?
C3 C2 C1 118.8(3) . . ?
C2 C3 C4 118.8(3) . . ?
C3 C4 C5 118.6(3) . . ?
C4 C5 C16 118.7(3) . . ?
N1 C5 C4 123.4(3) . . ?
N1 C5 C16 117.9(3) . . ?
N2 C6 C1 114.8(3) . . ?
O1 C6 C1 120.1(3) . . ?
O1 C6 N2 125.1(3) . . ?
C8 C7 C15 120.7(3) . . ?
C8 C7 N2 120.5(3) . . ?
N2 C7 C15 118.7(3) . . ?
C7 C8 C9 119.9(3) . . ?
C10 C9 C8 121.5(3) . . ?
C9 C10 C11 119.8(3) . . ?
C10 C11 C15 120.1(3) . . ?
N3 C11 C10 118.4(3) . . ?
N3 C11 C15 121.6(3) . . ?
N3 C12 C13 123.6(3) . . ?
C14 C13 C12 119.4(3) . . ?
C13 C14 C15 119.5(3) . . ?
C11 C15 C7 118.0(3) . . ?
C14 C15 C7 124.4(3) . . ?
C14 C15 C11 117.7(3) . . ?
N4 C16 C5 114.3(3) . . ?
O2 C16 C5 120.2(3) . . ?
O2 C16 N4 125.5(3) . . ?
C18 C17 C25 120.6(3) . . ?
C18 C17 N4 121.7(3) . . ?
N4 C17 C25 117.6(3) . . ?
C17 C18 C19 119.3(3) . . ?
C20 C19 C18 122.1(3) . . ?
C19 C20 C21 120.2(3) . . ?
C20 C21 C25 119.2(3) . . ?
N5 C21 C20 118.3(3) . . ?
N5 C21 C25 122.5(3) . . ?
N5 C22 C23 124.5(4) . . ?
C24 C23 C22 118.6(4) . . ?
C23 C24 C25 119.4(3) . . ?
C21 C25 C17 118.4(3) . . ?
C24 C25 C17 124.1(3) . . ?
C24 C25 C21 117.4(3) . . ?
I1 Cu1 I1 108.90(2) . 4_566 ?
N3 Cu1 I1 127.38(9) . . ?
N3 Cu1 I1 123.71(9) . 4_566 ?
Cu1 I1 Cu1 101.297(19) . 4_565 ?
C1 N1 C5 117.0(3) . . ?
C6 N2 C7 125.1(3) . . ?
C11 N3 Cu1 120.9(2) . . ?
C12 N3 C11 118.2(3) . . ?
C12 N3 Cu1 120.9(2) . . ?
C16 N4 C17 128.0(3) . . ?
C22 N5 C21 117.4(3) . . ?

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
_geom_hbond_publ_flag
C8 H8 O1 0.93 2.38 2.864(5) 112.3 . yes
C18 H18 O2 0.93 2.32 2.897(5) 119.4 . yes
N2 H2A O1 0.86 2.35 2.962(4) 128.9 4_565 yes
N4 H4A N1 0.86 2.26 2.688(4) 110.7 . yes

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
C1 C2 C3 C4 0.0(5) . . . . ?
C1 C6 N2 C7 -171.8(3) . . . . ?
C2 C1 C6 N2 160.5(3) . . . . ?
C2 C1 C6 O1 -19.1(4) . . . . ?
C2 C1 N1 C5 1.1(4) . . . . ?
C2 C3 C4 C5 1.4(5) . . . . ?
C3 C4 C5 C16 176.6(3) . . . . ?
C3 C4 C5 N1 -1.7(5) . . . . ?
C4 C5 C16 N4 179.5(3) . . . . ?
C4 C5 C16 O2 -0.9(5) . . . . ?
C4 C5 N1 C1 0.4(5) . . . . ?
C5 C16 N4 C17 -170.5(3) . . . . ?
C6 C1 C2 C3 179.7(3) . . . . ?
C6 C1 N1 C5 -179.9(3) . . . . ?
C7 C8 C9 C10 -0.7(6) . . . . ?
C8 C7 C15 C11 -0.9(5) . . . . ?
C8 C7 C15 C14 178.9(3) . . . . ?
C8 C7 N2 C6 30.7(5) . . . . ?
C8 C9 C10 C11 -0.7(6) . . . . ?
C9 C10 C11 C15 1.3(6) . . . . ?
C9 C10 C11 N3 -178.2(4) . . . . ?
C10 C11 C15 C7 -0.5(5) . . . . ?
C10 C11 C15 C14 179.7(3) . . . . ?
C10 C11 N3 C12 178.6(4) . . . . ?
C10 C11 N3 Cu1 -2.4(4) . . . . ?
C12 C13 C14 C15 -1.4(6) . . . . ?
C13 C12 N3 C11 1.6(6) . . . . ?
C13 C12 N3 Cu1 -177.5(3) . . . . ?
C13 C14 C15 C7 -177.8(3) . . . . ?
C13 C14 C15 C11 1.9(5) . . . . ?
C15 C7 C8 C9 1.5(5) . . . . ?
C15 C7 N2 C6 -151.7(3) . . . . ?
C15 C11 N3 C12 -0.9(5) . . . . ?
C15 C11 N3 Cu1 178.1(2) . . . . ?
C16 C5 N1 C1 -177.9(3) . . . . ?
C17 C18 C19 C20 -1.1(6) . . . . ?
C18 C17 C25 C21 3.2(5) . . . . ?
C18 C17 C25 C24 -176.6(3) . . . . ?
C18 C17 N4 C16 17.1(5) . . . . ?
C18 C19 C20 C21 1.6(6) . . . . ?
C19 C20 C21 C25 0.3(5) . . . . ?
C19 C20 C21 N5 -179.9(3) . . . . ?
C20 C21 C25 C17 -2.7(5) . . . . ?
C20 C21 C25 C24 177.1(3) . . . . ?
C20 C21 N5 C22 -179.8(3) . . . . ?
C22 C23 C24 C25 -0.4(5) . . . . ?
C23 C22 N5 C21 2.7(6) . . . . ?
C23 C24 C25 C17 -177.5(3) . . . . ?
C23 C24 C25 C21 2.7(5) . . . . ?
C25 C17 C18 C19 -1.4(5) . . . . ?
C25 C17 N4 C16 -165.5(3) . . . . ?
C25 C21 N5 C22 0.0(5) . . . . ?
N1 C1 C2 C3 -1.3(5) . . . . ?
N1 C1 C6 N2 -18.6(4) . . . . ?
N1 C1 C6 O1 161.8(3) . . . . ?
N1 C5 C16 N4 -2.1(4) . . . . ?
N1 C5 C16 O2 177.5(3) . . . . ?
N2 C7 C8 C9 179.0(3) . . . . ?
N2 C7 C15 C11 -178.5(3) . . . . ?
N2 C7 C15 C14 1.3(5) . . . . ?
N3 C11 C15 C7 179.0(3) . . . . ?
N3 C11 C15 C14 -0.8(5) . . . . ?
N3 C12 C13 C14 -0.4(6) . . . . ?
N4 C17 C18 C19 176.0(3) . . . . ?
N4 C17 C25 C21 -174.3(3) . . . . ?
N4 C17 C25 C24 5.9(5) . . . . ?
N5 C21 C25 C17 177.6(3) . . . . ?
N5 C21 C25 C24 -2.6(5) . . . . ?
N5 C22 C23 C24 -2.5(6) . . . . ?
O1 C6 N2 C7 7.7(5) . . . . ?
O2 C16 N4 C17 9.9(6) . . . . ?

_olex2_exptl_crystal_mounting_method 'placed on a MiTeGen micromount'
_olex2_submission_original_sample_id 04484prism
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.335
_oxdiff_exptl_absorpt_empirical_full_min 0.822
####################################################################### 
# 
# 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_04446_293k
_database_code_depnum_ccdc_archive 'CCDC 2489660'
loop_
_audit_author_name
_audit_author_address
'Josefina Perles Hernaez'
;Universidad Autonoma de Madrid 
Spain
;
_audit_update_record             
;
2025-09-18 deposited with the CCDC.	2026-03-26 downloaded from the CCDC.
;
_audit_creation_date             2025-06-05
_audit_creation_method           
;
Olex2 1.5-ac6-020
(compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6966)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'CuI-L5 293K'
_chemical_formula_moiety         'C25 H17 Cu I N5 O2, 1[CH3CN]'
_chemical_formula_sum            'C27 H20 Cu I N6 O2'
_chemical_formula_weight         650.93
_chemical_melting_point          ?
_chemical_oxdiff_formula         C25H17CuIN5O2
_chemical_oxdiff_usercomment     'CuI-L5 293K'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   54.3406(7)
_cell_length_b                   11.9630(2)
_cell_length_c                   7.55950(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.7230(10)
_cell_angle_gamma                90
_cell_volume                     4880.46(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    17217
_cell_measurement_temperature    293.00(10)
_cell_measurement_theta_max      78.2130
_cell_measurement_theta_min      3.2660
_shelx_estimated_absorpt_T_max   0.762
_shelx_estimated_absorpt_T_min   0.297
_exptl_absorpt_coefficient_mu    11.516
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.144a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear intense yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   intense
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2576
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 0 0.0137
-1 1 0 0.0117
1 1 -1 0.0676
0 1 0 0.0137
1 -1 -1 0.0671
0 0 -1 0.0707
-1 -1 -1 0.0662
0 0 1 0.0645
-1 0 -1 0.0689
1 0 0 0.0129
-1 0 0 0.0129
1 -1 1 0.0554

_exptl_crystal_recrystallization_method 'obtained from acetonitrile'
_exptl_crystal_size_max          0.139
_exptl_crystal_size_mid          0.032
_exptl_crystal_size_min          0.025
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0072 -0.9993 -0.0003 0.0406 0.1173 0.0444
-1.0072 0.9993 0.0003 -0.0406 -0.1173 -0.0444
0.9968 0.9998 -0.9992 -0.0265 -0.0414 -0.2358
-0.0076 0.9997 0.0002 -0.0646 -0.1018 -0.0450
1.0120 -0.9996 -0.9997 0.1026 0.1623 -0.1457
0.0048 -0.0002 -0.9994 0.0620 0.0450 -0.1902
-0.9872 -1.0003 -0.9995 0.1506 0.1314 -0.1445
-0.0048 0.0002 0.9994 -0.0620 -0.0450 0.1902
-0.9948 -0.0006 -0.9993 0.0860 0.0295 -0.1896
0.9996 0.0004 -0.0001 -0.0240 0.0155 -0.0006
-0.9996 -0.0004 0.0001 0.0240 -0.0155 0.0006
1.0023 -0.9991 0.9991 -0.0214 0.0723 0.2346

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       68
_diffrn_reflns_limit_h_min       -67
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            45832
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.020
_diffrn_reflns_theta_min         3.276
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  86.00   0.50    0.05    --   50.73 -96.00-176.00  202
  2  ω    -86.00  15.00   0.50    0.05    --  -51.36  96.00 -67.00  202
  3  ω   -105.00 -21.00   0.50    0.05    --  -87.44  96.00 -67.00  168
  4  ω   -153.00 -85.00   0.50    0.05    --  -87.44 -96.00-176.00  136
  5  ω     91.00 168.00   0.50    0.05    --  102.45  96.00 -67.00  154
  6  ω     37.00  96.00   0.50    0.05    --  102.45 -96.00-176.00  118
  7  ω     34.00 124.00   0.50    0.05    --   50.73  57.00-180.00  180
  8  ω    -23.00  29.00   0.50    0.05    --   50.73 -19.00  60.00  104
  9  ω    -21.00  23.00   0.50    0.05    --  -51.36  19.00 -90.00   88
 10  ω   -119.00 -75.00   0.50    0.05    --  -51.36-125.00 -30.00   88
 11  ω   -153.00-119.00   0.50    0.05    --  -87.44 -95.00-150.00   68
 12  ω    -48.00 -22.00   0.50    0.05    --  -87.44  61.00 -60.00   52
 13  ω    -41.00 -16.00   0.50    0.05    --  -87.44  45.00 150.00   50
 14  ω   -113.00 -86.00   0.50    0.05    --  -87.44 -95.00-150.00   54
 15  ω   -158.00-132.00   0.50    0.05    --  -87.44-125.00  90.00   52
 16  ω    -40.00 -13.00   0.50    0.05    --  -87.44  45.00-120.00   54
 17  ω    -47.00 -13.00   0.50    0.05    --  -87.44  45.00 120.00   68
 18  ω   -158.00 -75.00   0.50    0.05    --  -87.44-125.00 120.00  166
 19  ω    -47.00 -13.00   0.50    0.05    --  -87.44  45.00-150.00   68
 20  ω     27.00  53.00   0.50    0.05    --  102.45 -45.00  90.00   52
 21  ω     35.00  74.00   0.50    0.05    --  102.45 -61.00-180.00   78
 22  ω     26.00  53.00   0.50    0.05    --  102.45 -45.00-120.00   54
 23  ω     46.00  72.00   0.50    0.05    --  102.45 -61.00  60.00   52
 24  ω     26.00  51.00   0.50    0.05    --  102.45 -45.00  60.00   50
 25  ω     29.00  75.00   0.50    0.05    --  102.45 -61.00  30.00   92
 26  ω     26.00  51.00   0.50    0.05    --  102.45 -45.00 150.00   50
 27  ω     26.00  54.00   0.50    0.05    --  102.45 -45.00 -90.00   56
 28  ω     27.00  52.00   0.50    0.05    --  102.45 -45.00-150.00   50
 29  ω     47.00  98.00   0.50    0.05    --  102.45 -95.00 -90.00  102
 30  ω     49.00  75.00   0.50    0.05    --  102.45 -61.00 -30.00   52
 31  ω     47.00  72.00   0.50    0.05    --  102.53 -96.00-176.00   50
 32  ω   -110.00 -84.00   0.50    0.05    --  -51.77 -57.00-150.00   52
 33  ω     37.00  63.00   0.50    0.05    --  102.53 -61.00 150.00   52
 34  ω     43.00  72.00   0.50    0.05    --  102.53 -61.00 -90.00   58
 35  ω    153.00 178.00   0.50    0.05    --  107.25  12.00 -67.99   50
 36  ω     89.00 156.00   0.50    0.05    --  107.25  87.00  75.37  134
 37  ω    136.00 167.00   0.50    0.05    --  107.25  -3.00  -0.37   62
 38  ω     82.00 108.00   0.50    0.05    --  107.25 -83.00-135.30   52
 39  ω    108.00 133.00   0.50    0.05    --  107.25 -79.00 108.49   50
 40  ω     72.00 106.00   0.50    0.05    --  107.25 -88.00 -62.58   68
 41  ω    111.00 137.00   0.50    0.05    --  107.25 -88.00 -62.58   52
 42  ω     63.00 126.00   0.50    0.05    --  107.25  17.00 124.56  126
 43  ω     92.00 126.00   0.50    0.05    --  107.25 168.00 -90.69   68
 44  ω     54.00  79.00   0.50    0.05    --  107.25 -88.00-104.47   50
 45  ω     67.00  92.00   0.50    0.05    --  107.25  18.00  27.48   50
 46  ω     44.00  90.00   0.50    0.05    --  107.25 -79.00 122.92   92
 47  ω    103.00 137.00   0.50    0.05    --  107.25  18.00  27.48   68
 48  ω     83.00 115.00   0.50    0.05    --  107.25 -82.00  70.08   64
 49  ω     48.00  91.00   0.50    0.05    --  107.25 -83.00 -33.56   86
 50  ω    110.00 135.00   0.50    0.05    --  107.25 -83.00 -33.56   50
 51  ω     45.00  70.00   0.50    0.05    --  107.25 -79.00 108.49   50
 52  ω     42.00  73.00   0.50    0.05    --  107.25 -83.00-135.30   62
 53  ω     49.00  74.00   0.50    0.05    --  107.25 -85.00-120.51   50
 54  ω     49.00  75.00   0.50    0.05    --  107.25  13.00 -99.11   52
 55  ω    102.00 127.00   0.50    0.05    --  107.25  13.00 -99.11   50
 56  ω    135.00 170.00   0.50    0.05    --  107.25  13.00 -99.11   70
 57  ω    111.00 137.00   0.50    0.05    --  107.25  12.00 -67.99   52
 58  ω     97.00 138.00   0.50    0.05    --  107.25 -87.00 162.14   82
 59  ω     59.00  85.00   0.50    0.05    --  107.25 -87.00   3.25   52
 60  ω     62.00  87.00   0.50    0.05    --  107.25  17.00 159.66   50
 61  ω     51.00  76.00   0.50    0.05    --  107.25  12.00 -67.99   50
 62  ω   -143.00-118.00   0.50    0.05    --  -87.33 -96.00-176.00   50
 63  ω     48.00  74.00   0.50    0.05    --  102.53 -61.00 120.00   52
 64  ω     29.00  54.00   0.50    0.05    --  102.53 -61.00   0.00   50
 65  ω     43.00  69.00   0.50    0.05    --  107.25 -84.00 -55.12   52
 66  ω     59.00  85.00   0.50    0.05    --  107.25   7.00-104.31   52
 67  ω    111.00 137.00   0.50    0.05    --  107.25   7.00-104.31   52
 68  ω     44.00  70.00   0.50    0.05    --  107.25-104.00-137.80   52
 69  ω     43.00  69.00   0.50    0.05    --  107.25 -83.00 -52.85   52
 70  ω     76.00 102.00   0.50    0.05    --  107.25 -84.00 -55.12   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0239709703
_diffrn_orient_matrix_UB_12      -0.0647607043
_diffrn_orient_matrix_UB_13      -0.0621522946
_diffrn_orient_matrix_UB_21      0.0155019328
_diffrn_orient_matrix_UB_22      -0.1017367743
_diffrn_orient_matrix_UB_23      -0.0449240870
_diffrn_orient_matrix_UB_31      -0.0005696348
_diffrn_orient_matrix_UB_32      -0.0451083968
_diffrn_orient_matrix_UB_33      0.1903124779
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4547
_reflns_number_total             5231
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.144a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.144a (release 23-01-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.43.144a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         3.231
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.181
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         5231
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0708
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1006P)²+59.7850P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2000
_refine_ls_wR_factor_ref         0.2040
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N4(H4), C2(H2A), C3(H3), C4(H4A), C8(H8), C9(H9), C10(H10), C12(H12),
 C13(H13), C14(H14), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.500000 -0.09517(5) 0.250000 0.04205(19) Uani 1 2 d S T P . .
I2 I 0.500000 0.26502(6) 0.250000 0.0627(3) Uani 1 2 d S T P . .
Cu1 Cu 0.51915(2) 0.08141(11) 0.4072(2) 0.0737(5) Uani 1 1 d . . . . .
O1 O 0.65265(9) -0.1385(4) 0.8984(7) 0.0450(11) Uani 1 1 d . . . . .
O2 O 0.73473(10) 0.2959(5) 0.7667(10) 0.0690(18) Uani 1 1 d . . . . .
N1 N 0.68611(9) 0.1029(4) 0.7987(7) 0.0354(11) Uani 1 1 d . . . . .
N2 N 0.64040(9) 0.0058(5) 0.7133(8) 0.0401(12) Uani 1 1 d . . . . .
H2 H 0.645291 0.067873 0.671984 0.048 Uiso 1 1 calc R U . . .
N3 N 0.55532(10) 0.1116(5) 0.5011(9) 0.0457(13) Uani 1 1 d . . . . .
N4 N 0.69278(10) 0.3202(4) 0.7183(8) 0.0398(12) Uani 1 1 d . . . . .
H4 H 0.679156 0.282944 0.707939 0.048 Uiso 1 1 calc R U . . .
N5 N 0.64402(13) 0.6383(6) 0.4857(9) 0.0548(16) Uani 1 1 d . . . . .
C1 C 0.68291(11) -0.0041(5) 0.8383(8) 0.0334(12) Uani 1 1 d . . . . .
C2 C 0.70238(12) -0.0761(5) 0.8972(10) 0.0401(14) Uani 1 1 d . . . . .
H2A H 0.699298 -0.150051 0.925509 0.048 Uiso 1 1 calc R U . . .
C3 C 0.72653(12) -0.0348(6) 0.9126(10) 0.0454(16) Uani 1 1 d . . . . .
H3 H 0.739995 -0.081152 0.946765 0.054 Uiso 1 1 calc R U . . .
C4 C 0.72986(13) 0.0764(6) 0.8757(10) 0.0433(15) Uani 1 1 d . . . . .
H4A H 0.745621 0.107762 0.890111 0.052 Uiso 1 1 calc R U . . .
C5 C 0.70926(11) 0.1411(5) 0.8165(8) 0.0350(12) Uani 1 1 d . . . . .
C6 C 0.65704(12) -0.0522(5) 0.8198(8) 0.0353(12) Uani 1 1 d . . . . .
C7 C 0.61525(11) -0.0254(5) 0.6613(9) 0.0368(13) Uani 1 1 d . . . . .
C8 C 0.60794(13) -0.1340(6) 0.6437(11) 0.0474(16) Uani 1 1 d . . . . .
H8 H 0.619670 -0.190042 0.669317 0.057 Uiso 1 1 calc R U . . .
C9 C 0.58339(15) -0.1640(6) 0.5884(12) 0.0536(18) Uani 1 1 d . . . . .
H9 H 0.578781 -0.238895 0.582743 0.064 Uiso 1 1 calc R U . . .
C10 C 0.56607(14) -0.0819(6) 0.5423(11) 0.0481(17) Uani 1 1 d . . . . .
H10 H 0.549780 -0.101434 0.503041 0.058 Uiso 1 1 calc R U . . .
C11 C 0.57293(11) 0.0317(6) 0.5544(9) 0.0383(13) Uani 1 1 d . . . . .
C12 C 0.56202(14) 0.2162(6) 0.5170(12) 0.0539(19) Uani 1 1 d . . . . .
H12 H 0.550242 0.270202 0.479524 0.065 Uiso 1 1 calc R U . . .
C13 C 0.58548(14) 0.2527(6) 0.5858(12) 0.0516(18) Uani 1 1 d . . . . .
H13 H 0.588963 0.328750 0.594649 0.062 Uiso 1 1 calc R U . . .
C14 C 0.60334(13) 0.1761(6) 0.6401(11) 0.0466(16) Uani 1 1 d . . . . .
H14 H 0.618930 0.199170 0.690787 0.056 Uiso 1 1 calc R U . . .
C15 C 0.59783(11) 0.0608(5) 0.6183(9) 0.0347(12) Uani 1 1 d . . . . .
C16 C 0.71367(12) 0.2611(6) 0.7642(10) 0.0415(14) Uani 1 1 d . . . . .
C17 C 0.69066(13) 0.4361(5) 0.6854(9) 0.0388(14) Uani 1 1 d . . . . .
C18 C 0.70906(13) 0.5077(6) 0.7539(10) 0.0429(15) Uani 1 1 d . . . . .
H18 H 0.723611 0.480198 0.815642 0.052 Uiso 1 1 calc R U . . .
C19 C 0.70555(15) 0.6246(6) 0.7291(11) 0.0503(17) Uani 1 1 d . . . . .
H19 H 0.718065 0.673517 0.773752 0.060 Uiso 1 1 calc R U . . .
C20 C 0.68418(16) 0.6666(6) 0.6410(11) 0.0508(18) Uani 1 1 d . . . . .
H20 H 0.682227 0.743406 0.627030 0.061 Uiso 1 1 calc R U . . .
C21 C 0.66491(15) 0.5932(5) 0.5706(10) 0.0429(15) Uani 1 1 d . . . . .
C22 C 0.62654(16) 0.5698(8) 0.4192(12) 0.059(2) Uani 1 1 d . . . . .
H22 H 0.611941 0.601026 0.364084 0.071 Uiso 1 1 calc R U . . .
C23 C 0.62818(14) 0.4522(7) 0.4251(10) 0.0503(17) Uani 1 1 d . . . . .
H23 H 0.615144 0.408088 0.374151 0.060 Uiso 1 1 calc R U . . .
C24 C 0.64939(14) 0.4043(6) 0.5073(10) 0.0439(15) Uani 1 1 d . . . . .
H24 H 0.651254 0.327008 0.510143 0.053 Uiso 1 1 calc R U . . .
C25 C 0.66853(12) 0.4751(5) 0.5885(8) 0.0363(13) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.5823(14) . ?
I1 Cu1 2.9079(19) 5_656 ?
I1 Cu1 2.5823(14) 2_655 ?
I1 Cu1 2.9079(19) 6 ?
I2 Cu1 2.6515(16) . ?
I2 Cu1 2.6515(16) 2_655 ?
Cu1 Cu1 2.970(3) 2_655 ?
Cu1 N3 2.042(6) . ?
O1 C6 1.229(8) . ?
O2 C16 1.216(8) . ?
N1 C1 1.331(8) . ?
N1 C5 1.330(8) . ?
N2 C6 1.333(8) . ?
N2 C7 1.427(8) . ?
N3 C11 1.379(9) . ?
N3 C12 1.304(10) . ?
N4 C16 1.348(8) . ?
N4 C17 1.411(8) . ?
N5 C21 1.350(10) . ?
N5 C22 1.310(12) . ?
C1 C2 1.396(8) . ?
C1 C6 1.510(9) . ?
C2 C3 1.394(10) . ?
C3 C4 1.376(10) . ?
C4 C5 1.391(9) . ?
C5 C16 1.515(9) . ?
C7 C8 1.360(10) . ?
C7 C15 1.411(9) . ?
C8 C9 1.398(10) . ?
C9 C10 1.377(11) . ?
C10 C11 1.409(9) . ?
C11 C15 1.425(9) . ?
C12 C13 1.390(10) . ?
C13 C14 1.363(10) . ?
C14 C15 1.417(9) . ?
C17 C18 1.371(10) . ?
C17 C25 1.412(10) . ?
C18 C19 1.421(10) . ?
C19 C20 1.365(12) . ?
C20 C21 1.421(11) . ?
C21 C25 1.431(8) . ?
C22 C23 1.410(12) . ?
C23 C24 1.370(11) . ?
C24 C25 1.423(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu1 70.22(7) . 2_655 ?
Cu1 I1 Cu1 173.51(6) 6 5_656 ?
Cu1 I1 Cu1 73.17(6) 2_655 6 ?
Cu1 I1 Cu1 101.35(4) . 6 ?
Cu1 I1 Cu1 73.17(6) . 5_656 ?
Cu1 I1 Cu1 101.35(4) 2_655 5_656 ?
Cu1 I2 Cu1 68.13(6) 2_655 . ?
I1 Cu1 I1 106.83(6) . 5_656 ?
I1 Cu1 I2 110.82(6) . . ?
I1 Cu1 Cu1 115.01(8) 5_656 2_655 ?
I1 Cu1 Cu1 54.89(3) . 2_655 ?
I2 Cu1 I1 100.95(5) . 5_656 ?
I2 Cu1 Cu1 55.93(3) . 2_655 ?
N3 Cu1 I1 96.34(19) . 5_656 ?
N3 Cu1 I1 128.64(18) . . ?
N3 Cu1 I2 108.68(19) . . ?
N3 Cu1 Cu1 146.5(2) . 2_655 ?
C5 N1 C1 117.0(5) . . ?
C6 N2 C7 126.2(6) . . ?
C11 N3 Cu1 125.8(5) . . ?
C12 N3 Cu1 116.7(5) . . ?
C12 N3 C11 117.5(6) . . ?
C16 N4 C17 127.6(6) . . ?
C22 N5 C21 117.6(7) . . ?
N1 C1 C2 123.5(6) . . ?
N1 C1 C6 119.4(5) . . ?
C2 C1 C6 117.2(6) . . ?
C3 C2 C1 118.6(6) . . ?
C4 C3 C2 118.1(6) . . ?
C3 C4 C5 118.9(6) . . ?
N1 C5 C4 123.8(6) . . ?
N1 C5 C16 118.4(5) . . ?
C4 C5 C16 117.7(6) . . ?
O1 C6 N2 125.0(6) . . ?
O1 C6 C1 120.5(6) . . ?
N2 C6 C1 114.6(5) . . ?
C8 C7 N2 122.4(6) . . ?
C8 C7 C15 119.6(6) . . ?
C15 C7 N2 117.9(6) . . ?
C7 C8 C9 122.2(7) . . ?
C10 C9 C8 119.5(7) . . ?
C9 C10 C11 120.3(7) . . ?
N3 C11 C10 118.7(6) . . ?
N3 C11 C15 121.9(6) . . ?
C10 C11 C15 119.4(6) . . ?
N3 C12 C13 124.7(7) . . ?
C14 C13 C12 119.4(7) . . ?
C13 C14 C15 119.1(6) . . ?
C7 C15 C11 119.0(6) . . ?
C7 C15 C14 123.8(6) . . ?
C14 C15 C11 117.1(6) . . ?
O2 C16 N4 125.9(7) . . ?
O2 C16 C5 119.9(6) . . ?
N4 C16 C5 114.2(5) . . ?
N4 C17 C25 117.6(6) . . ?
C18 C17 N4 120.4(6) . . ?
C18 C17 C25 121.9(6) . . ?
C17 C18 C19 119.0(7) . . ?
C20 C19 C18 121.3(7) . . ?
C19 C20 C21 120.2(7) . . ?
N5 C21 C20 118.2(6) . . ?
N5 C21 C25 122.6(7) . . ?
C20 C21 C25 119.2(7) . . ?
N5 C22 C23 124.9(8) . . ?
C24 C23 C22 118.6(7) . . ?
C23 C24 C25 118.7(6) . . ?
C17 C25 C21 118.3(6) . . ?
C17 C25 C24 124.2(6) . . ?
C24 C25 C21 117.5(6) . . ?

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
_geom_hbond_publ_flag
N2 H2 O1 0.86 2.31 3.001(8) 137.2 6 yes
N4 H4 N1 0.86 2.28 2.703(7) 110.6 . yes
C8 H8 O1 0.93 2.42 2.918(9) 113.4 . yes
C10 H10 I1 0.93 3.13 3.993(8) 155.8 . yes
C12 H12 I2 0.93 3.06 3.766(7) 134.0 . yes
C18 H18 O2 0.93 2.33 2.888(9) 118.5 . yes

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
Cu1 N3 C11 C10 1.0(10) . . . . ?
Cu1 N3 C11 C15 180.0(5) . . . . ?
Cu1 N3 C12 C13 177.0(7) . . . . ?
N1 C1 C2 C3 -1.2(11) . . . . ?
N1 C1 C6 O1 -160.2(6) . . . . ?
N1 C1 C6 N2 20.3(8) . . . . ?
N1 C5 C16 O2 -174.7(7) . . . . ?
N1 C5 C16 N4 5.5(9) . . . . ?
N2 C7 C8 C9 -178.4(7) . . . . ?
N2 C7 C15 C11 175.8(6) . . . . ?
N2 C7 C15 C14 -6.4(10) . . . . ?
N3 C11 C15 C7 -176.5(6) . . . . ?
N3 C11 C15 C14 5.5(10) . . . . ?
N3 C12 C13 C14 0.8(14) . . . . ?
N4 C17 C18 C19 -175.5(6) . . . . ?
N4 C17 C25 C21 173.3(6) . . . . ?
N4 C17 C25 C24 -6.5(10) . . . . ?
N5 C21 C25 C17 -177.7(7) . . . . ?
N5 C21 C25 C24 2.0(10) . . . . ?
N5 C22 C23 C24 0.7(14) . . . . ?
C1 N1 C5 C4 -0.9(10) . . . . ?
C1 N1 C5 C16 177.2(6) . . . . ?
C1 C2 C3 C4 2.6(11) . . . . ?
C2 C1 C6 O1 19.8(9) . . . . ?
C2 C1 C6 N2 -159.7(6) . . . . ?
C2 C3 C4 C5 -3.2(11) . . . . ?
C3 C4 C5 N1 2.4(11) . . . . ?
C3 C4 C5 C16 -175.7(7) . . . . ?
C4 C5 C16 O2 3.5(11) . . . . ?
C4 C5 C16 N4 -176.3(6) . . . . ?
C5 N1 C1 C2 0.3(9) . . . . ?
C5 N1 C1 C6 -179.8(6) . . . . ?
C6 N2 C7 C8 -30.9(10) . . . . ?
C6 N2 C7 C15 152.4(6) . . . . ?
C6 C1 C2 C3 178.9(6) . . . . ?
C7 N2 C6 O1 -4.8(11) . . . . ?
C7 N2 C6 C1 174.7(6) . . . . ?
C7 C8 C9 C10 2.9(13) . . . . ?
C8 C7 C15 C11 -0.9(10) . . . . ?
C8 C7 C15 C14 176.9(7) . . . . ?
C8 C9 C10 C11 -1.3(13) . . . . ?
C9 C10 C11 N3 177.7(7) . . . . ?
C9 C10 C11 C15 -1.3(12) . . . . ?
C10 C11 C15 C7 2.4(10) . . . . ?
C10 C11 C15 C14 -175.5(7) . . . . ?
C11 N3 C12 C13 -0.9(13) . . . . ?
C12 N3 C11 C10 178.7(8) . . . . ?
C12 N3 C11 C15 -2.3(10) . . . . ?
C12 C13 C14 C15 2.6(12) . . . . ?
C13 C14 C15 C7 176.7(7) . . . . ?
C13 C14 C15 C11 -5.5(10) . . . . ?
C15 C7 C8 C9 -1.8(11) . . . . ?
C16 N4 C17 C18 -22.1(11) . . . . ?
C16 N4 C17 C25 161.1(7) . . . . ?
C17 N4 C16 O2 -8.4(13) . . . . ?
C17 N4 C16 C5 171.4(6) . . . . ?
C17 C18 C19 C20 0.9(11) . . . . ?
C18 C17 C25 C21 -3.4(10) . . . . ?
C18 C17 C25 C24 176.9(7) . . . . ?
C18 C19 C20 C21 -0.5(11) . . . . ?
C19 C20 C21 N5 179.5(7) . . . . ?
C19 C20 C21 C25 -1.9(11) . . . . ?
C20 C21 C25 C17 3.8(10) . . . . ?
C20 C21 C25 C24 -176.5(6) . . . . ?
C21 N5 C22 C23 -2.0(13) . . . . ?
C22 N5 C21 C20 179.1(7) . . . . ?
C22 N5 C21 C25 0.6(11) . . . . ?
C22 C23 C24 C25 2.0(11) . . . . ?
C23 C24 C25 C17 176.5(7) . . . . ?
C23 C24 C25 C21 -3.3(10) . . . . ?
C25 C17 C18 C19 1.1(10) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 154 electrons were 
found in a volume of 716 Angstrom³ in 1 void per unit cell. 
This is consistent with the presence of 
1[CH3CN] per Asymmetric Unit 
which account for 176 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.416 358.1 76.6 '4 CH3CN'
2 0.500 0.500 -0.789 358.1 76.6 '4 CH3CN'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 'placed on a MiTeGen micromount'
_olex2_submission_original_sample_id 04446_293K
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.785
_oxdiff_exptl_absorpt_empirical_full_min 0.665
