# Supplementary Information (SI) for Dalton Transactions.
# 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_1_a
_database_code_depnum_ccdc_archive 'CCDC 2498910'
loop_
_audit_author_name
_audit_author_address
'Mikhail Kiskin'
;Kurnakov Institute of General and Inorganic Chemistry of the Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2025-10-29 deposited with the CCDC.	2026-01-12 downloaded from the CCDC.
;
_audit_creation_date             2024-04-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H48 Cu2 I2 N6 O2 P2, 2(C H Cl3)'
_chemical_formula_sum            'C64 H50 Cl6 Cu2 I2 N6 O2 P2'
_chemical_formula_weight         1590.62
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2193(5)
_cell_length_b                   13.6159(8)
_cell_length_c                   13.7054(8)
_cell_angle_alpha                88.222(2)
_cell_angle_beta                 78.591(2)
_cell_angle_gamma                74.893(2)
_cell_volume                     1627.77(16)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9884
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.77
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.926
_shelx_estimated_absorpt_T_min   0.686
_exptl_absorpt_coefficient_mu    1.945
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.5746
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0881 before and 0.0568 after correction.
The Ratio of minimum to maximum transmission is 0.7698.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30800
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         2.191
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7780
_reflns_number_total             9927
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.326
_refine_diff_density_min         -1.109
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         9927
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.034
_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)+(0.0125P)²+3.2805P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0813
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Sof(H32A)=Sof(Cl3B)=1-FVAR(1)
 Sof(H32)=Sof(Cl3A)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C32(H32A), C32(H32)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.21688(2) 0.39383(2) 0.52418(2) 0.01674(5) Uani 1 1 d . . . . .
Cu1 Cu 0.09122(4) 0.55807(3) 0.43017(3) 0.01495(8) Uani 1 1 d . . . . .
P1 P 0.17463(8) 0.52881(6) 0.26646(5) 0.01411(14) Uani 1 1 d . . . . .
O1 O 0.4016(2) 0.93308(15) 0.60642(15) 0.0164(4) Uani 1 1 d . . . . .
N1 N 0.1490(3) 0.67437(18) 0.49196(18) 0.0158(5) Uani 1 1 d . . . . .
N2 N 0.1658(3) 1.02381(19) 0.6018(2) 0.0217(5) Uani 1 1 d . . . . .
N3 N 0.2469(3) 1.08897(19) 0.6292(2) 0.0212(5) Uani 1 1 d . . . . .
C1 C 0.0516(3) 0.7679(2) 0.4987(2) 0.0168(6) Uani 1 1 d . . . . .
H1 H -0.044954 0.775624 0.480644 0.020 Uiso 1 1 calc R U . . .
C2 C 0.0852(3) 0.8529(2) 0.5305(2) 0.0187(6) Uani 1 1 d . . . . .
H2 H 0.013513 0.917597 0.533601 0.022 Uiso 1 1 calc R U . . .
C3 C 0.2267(3) 0.8424(2) 0.5582(2) 0.0158(6) Uani 1 1 d . . . . .
C4 C 0.3284(3) 0.7464(2) 0.5520(2) 0.0176(6) Uani 1 1 d . . . . .
H4 H 0.425278 0.736620 0.570291 0.021 Uiso 1 1 calc R U . . .
C5 C 0.2852(3) 0.6650(2) 0.5185(2) 0.0173(6) Uani 1 1 d . . . . .
H5 H 0.355072 0.599487 0.513981 0.021 Uiso 1 1 calc R U . . .
C6 C 0.2602(3) 0.9343(2) 0.5892(2) 0.0164(6) Uani 1 1 d . . . . .
C7 C 0.3837(3) 1.0332(2) 0.6310(2) 0.0166(6) Uani 1 1 d . . . . .
C8 C 0.5108(3) 1.0654(2) 0.6565(2) 0.0176(6) Uani 1 1 d . . . . .
C9 C 0.4905(4) 1.1691(2) 0.6736(2) 0.0203(6) Uani 1 1 d . . . . .
H9 H 0.397095 1.216443 0.666974 0.024 Uiso 1 1 calc R U . . .
C10 C 0.6070(4) 1.2029(2) 0.7004(2) 0.0230(7) Uani 1 1 d . . . . .
H10 H 0.593216 1.273425 0.712342 0.028 Uiso 1 1 calc R U . . .
C11 C 0.7433(4) 1.1342(3) 0.7098(2) 0.0250(7) Uani 1 1 d . . . . .
H11 H 0.822999 1.157623 0.728053 0.030 Uiso 1 1 calc R U . . .
C12 C 0.7636(4) 1.0314(3) 0.6926(2) 0.0247(7) Uani 1 1 d . . . . .
H12 H 0.857474 0.984572 0.699089 0.030 Uiso 1 1 calc R U . . .
C13 C 0.6482(4) 0.9958(2) 0.6659(2) 0.0214(6) Uani 1 1 d . . . . .
H13 H 0.662703 0.925158 0.654138 0.026 Uiso 1 1 calc R U . . .
C14 C 0.1792(3) 0.4004(2) 0.2283(2) 0.0156(6) Uani 1 1 d . . . . .
C15 C 0.0500(4) 0.3659(2) 0.2657(2) 0.0209(6) Uani 1 1 d . . . . .
H15 H -0.035456 0.409054 0.308171 0.025 Uiso 1 1 calc R U . . .
C16 C 0.0453(4) 0.2684(3) 0.2412(2) 0.0262(7) Uani 1 1 d . . . . .
H16 H -0.044048 0.245635 0.265357 0.031 Uiso 1 1 calc R U . . .
C17 C 0.1714(4) 0.2047(2) 0.1813(3) 0.0283(8) Uani 1 1 d . . . . .
H17 H 0.168396 0.138165 0.164576 0.034 Uiso 1 1 calc R U . . .
C18 C 0.3023(4) 0.2374(2) 0.1457(3) 0.0269(7) Uani 1 1 d . . . . .
H18 H 0.389444 0.193017 0.105969 0.032 Uiso 1 1 calc R U . . .
C19 C 0.3049(4) 0.3354(2) 0.1687(2) 0.0217(6) Uani 1 1 d . . . . .
H19 H 0.393630 0.358385 0.143205 0.026 Uiso 1 1 calc R U . . .
C20 C 0.3717(3) 0.5366(2) 0.2215(2) 0.0167(6) Uani 1 1 d . . . . .
C21 C 0.4211(4) 0.5840(2) 0.1339(2) 0.0219(6) Uani 1 1 d . . . . .
H21 H 0.351506 0.611774 0.091326 0.026 Uiso 1 1 calc R U . . .
C22 C 0.5722(4) 0.5905(3) 0.1088(2) 0.0256(7) Uani 1 1 d . . . . .
H22 H 0.604649 0.623736 0.049688 0.031 Uiso 1 1 calc R U . . .
C23 C 0.6757(4) 0.5490(3) 0.1694(2) 0.0254(7) Uani 1 1 d . . . . .
H23 H 0.778862 0.553130 0.151601 0.030 Uiso 1 1 calc R U . . .
C24 C 0.6275(4) 0.5014(3) 0.2560(3) 0.0260(7) Uani 1 1 d . . . . .
H24 H 0.697993 0.472633 0.297718 0.031 Uiso 1 1 calc R U . . .
C25 C 0.4767(3) 0.4956(2) 0.2820(2) 0.0213(6) Uani 1 1 d . . . . .
H25 H 0.444660 0.463265 0.341856 0.026 Uiso 1 1 calc R U . . .
C26 C 0.0660(3) 0.6097(2) 0.1823(2) 0.0155(6) Uani 1 1 d . . . . .
C27 C -0.0316(3) 0.7031(2) 0.2205(2) 0.0177(6) Uani 1 1 d . . . . .
H27 H -0.039747 0.722131 0.287856 0.021 Uiso 1 1 calc R U . . .
C28 C -0.1169(4) 0.7682(2) 0.1600(2) 0.0218(6) Uani 1 1 d . . . . .
H28 H -0.182017 0.831977 0.185776 0.026 Uiso 1 1 calc R U . . .
C29 C -0.1065(4) 0.7399(2) 0.0619(2) 0.0231(7) Uani 1 1 d . . . . .
H29 H -0.166124 0.783818 0.021104 0.028 Uiso 1 1 calc R U . . .
C30 C -0.0091(4) 0.6474(2) 0.0230(2) 0.0214(6) Uani 1 1 d . . . . .
H30 H -0.001378 0.628676 -0.044359 0.026 Uiso 1 1 calc R U . . .
C31 C 0.0769(3) 0.5827(2) 0.0831(2) 0.0175(6) Uani 1 1 d . . . . .
H31 H 0.143390 0.519622 0.056509 0.021 Uiso 1 1 calc R U . . .
Cl1 Cl 0.13245(18) 0.95966(10) -0.13951(11) 0.0718(4) Uani 1 1 d . . . . .
Cl2 Cl 0.28751(13) 0.74796(10) -0.13472(11) 0.0627(3) Uani 1 1 d . . . . .
C32 C 0.1806(4) 0.8559(3) -0.0634(3) 0.0425(10) Uani 1 1 d . . . . .
H32A H 0.082146 0.840945 -0.030164 0.051 Uiso 0.59(6) 1 calc R U P A 2
H32 H 0.085320 0.842290 -0.022885 0.051 Uiso 0.41(6) 1 calc R U P A 1
Cl3A Cl 0.2826(16) 0.905(4) 0.017(2) 0.109(8) Uani 0.41(6) 1 d . . P A 1
Cl3B Cl 0.2757(11) 0.8666(8) 0.0287(6) 0.066(2) Uani 0.59(6) 1 d . . P A 2


_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 2.6579(4) . ?
I1 Cu1 2.6909(4) 2_566 ?
Cu1 Cu1 2.9863(7) 2_566 ?
Cu1 P1 2.2356(8) . ?
Cu1 N1 2.052(2) . ?
P1 C14 1.828(3) . ?
P1 C20 1.829(3) . ?
P1 C26 1.830(3) . ?
O1 C6 1.366(3) . ?
O1 C7 1.374(3) . ?
N1 C1 1.347(4) . ?
N1 C5 1.348(4) . ?
N2 N3 1.402(3) . ?
N2 C6 1.294(4) . ?
N3 C7 1.296(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.377(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.401(4) . ?
C3 C4 1.390(4) . ?
C3 C6 1.458(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(4) . ?
C5 H5 0.9500 . ?
C7 C8 1.458(4) . ?
C8 C9 1.397(4) . ?
C8 C13 1.396(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.391(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.393(4) . ?
C14 C19 1.389(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.394(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.399(4) . ?
C20 C25 1.394(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.393(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.388(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.400(4) . ?
C26 C31 1.397(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.393(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.392(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.390(4) . ?
C31 H31 0.9500 . ?
Cl1 C32 1.745(4) . ?
Cl2 C32 1.743(4) . ?
C32 H32A 1.0000 . ?
C32 H32 1.0000 . ?
C32 Cl3A 1.83(2) . ?
C32 Cl3B 1.704(11) . ?

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 67.874(14) . 2_566 ?
I1 Cu1 I1 112.126(13) . 2_566 ?
I1 Cu1 Cu1 56.589(12) . 2_566 ?
I1 Cu1 Cu1 55.537(12) 2_566 2_566 ?
P1 Cu1 I1 108.20(2) . . ?
P1 Cu1 I1 110.64(2) . 2_566 ?
P1 Cu1 Cu1 126.56(3) . 2_566 ?
N1 Cu1 I1 104.58(7) . 2_566 ?
N1 Cu1 I1 104.12(7) . . ?
N1 Cu1 Cu1 116.36(7) . 2_566 ?
N1 Cu1 P1 117.07(7) . . ?
C14 P1 Cu1 112.70(10) . . ?
C14 P1 C20 103.39(13) . . ?
C14 P1 C26 103.10(13) . . ?
C20 P1 Cu1 114.10(10) . . ?
C20 P1 C26 104.12(13) . . ?
C26 P1 Cu1 117.84(10) . . ?
C6 O1 C7 102.1(2) . . ?
C1 N1 Cu1 118.55(19) . . ?
C1 N1 C5 117.4(2) . . ?
C5 N1 Cu1 123.8(2) . . ?
C6 N2 N3 106.4(2) . . ?
C7 N3 N2 106.4(2) . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.3(3) . . ?
C2 C1 H1 118.4 . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 118.9(3) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 C6 117.5(3) . . ?
C4 C3 C2 118.6(3) . . ?
C4 C3 C6 123.8(3) . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C5 118.5(3) . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 123.3(3) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
O1 C6 C3 121.4(2) . . ?
N2 C6 O1 112.8(2) . . ?
N2 C6 C3 125.8(3) . . ?
O1 C7 C8 120.1(2) . . ?
N3 C7 O1 112.4(2) . . ?
N3 C7 C8 127.5(3) . . ?
C9 C8 C7 117.8(3) . . ?
C13 C8 C7 122.0(3) . . ?
C13 C8 C9 120.2(3) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.8(3) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.2(3) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0(3) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.8(3) . . ?
C13 C12 H12 119.6 . . ?
C8 C13 H13 120.5 . . ?
C12 C13 C8 119.0(3) . . ?
C12 C13 H13 120.5 . . ?
C15 C14 P1 116.8(2) . . ?
C19 C14 P1 123.9(2) . . ?
C19 C14 C15 119.2(3) . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.3(3) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.7(3) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.6(3) . . ?
C19 C18 H18 120.2 . . ?
C14 C19 H19 119.6 . . ?
C18 C19 C14 120.8(3) . . ?
C18 C19 H19 119.6 . . ?
C21 C20 P1 124.5(2) . . ?
C25 C20 P1 116.7(2) . . ?
C25 C20 C21 118.7(3) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.1(3) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.6(3) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.5(3) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.2(3) . . ?
C25 C24 H24 119.9 . . ?
C20 C25 H25 119.6 . . ?
C24 C25 C20 120.8(3) . . ?
C24 C25 H25 119.6 . . ?
C27 C26 P1 117.5(2) . . ?
C31 C26 P1 123.2(2) . . ?
C31 C26 C27 119.3(3) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.2(3) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 119.9(3) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.4(3) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.8(3) . . ?
C31 C30 H30 120.1 . . ?
C26 C31 H31 119.8 . . ?
C30 C31 C26 120.4(3) . . ?
C30 C31 H31 119.8 . . ?
Cl1 C32 H32A 106.5 . . ?
Cl1 C32 H32 109.8 . . ?
Cl1 C32 Cl3A 101(2) . . ?
Cl2 C32 Cl1 110.7(2) . . ?
Cl2 C32 H32A 106.5 . . ?
Cl2 C32 H32 109.8 . . ?
Cl2 C32 Cl3A 115.3(9) . . ?
Cl3A C32 H32 109.8 . . ?
Cl3B C32 Cl1 118.9(4) . . ?
Cl3B C32 Cl2 107.0(4) . . ?
Cl3B C32 H32A 106.5 . . ?

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
Cu1 P1 C14 C15 46.7(2) . . . . ?
Cu1 P1 C14 C19 -130.6(2) . . . . ?
Cu1 P1 C20 C21 -137.5(2) . . . . ?
Cu1 P1 C20 C25 39.8(3) . . . . ?
Cu1 P1 C26 C27 19.5(3) . . . . ?
Cu1 P1 C26 C31 -160.8(2) . . . . ?
Cu1 N1 C1 C2 -174.0(2) . . . . ?
Cu1 N1 C5 C4 174.1(2) . . . . ?
P1 C14 C15 C16 -179.2(2) . . . . ?
P1 C14 C19 C18 177.5(2) . . . . ?
P1 C20 C21 C22 176.6(2) . . . . ?
P1 C20 C25 C24 -177.5(2) . . . . ?
P1 C26 C27 C28 179.7(2) . . . . ?
P1 C26 C31 C30 179.8(2) . . . . ?
O1 C7 C8 C9 175.3(3) . . . . ?
O1 C7 C8 C13 -5.9(4) . . . . ?
N1 C1 C2 C3 -0.6(5) . . . . ?
N2 N3 C7 O1 -0.1(3) . . . . ?
N2 N3 C7 C8 -179.2(3) . . . . ?
N3 N2 C6 O1 0.2(3) . . . . ?
N3 N2 C6 C3 -178.7(3) . . . . ?
N3 C7 C8 C9 -5.7(5) . . . . ?
N3 C7 C8 C13 173.1(3) . . . . ?
C1 N1 C5 C4 0.1(4) . . . . ?
C1 C2 C3 C4 0.4(4) . . . . ?
C1 C2 C3 C6 178.5(3) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C2 C3 C6 O1 -172.4(3) . . . . ?
C2 C3 C6 N2 6.4(5) . . . . ?
C3 C4 C5 N1 -0.3(5) . . . . ?
C4 C3 C6 O1 5.7(4) . . . . ?
C4 C3 C6 N2 -175.5(3) . . . . ?
C5 N1 C1 C2 0.3(4) . . . . ?
C6 O1 C7 N3 0.2(3) . . . . ?
C6 O1 C7 C8 179.3(3) . . . . ?
C6 N2 N3 C7 0.0(3) . . . . ?
C6 C3 C4 C5 -178.0(3) . . . . ?
C7 O1 C6 N2 -0.2(3) . . . . ?
C7 O1 C6 C3 178.7(3) . . . . ?
C7 C8 C9 C10 178.5(3) . . . . ?
C7 C8 C13 C12 -178.6(3) . . . . ?
C8 C9 C10 C11 0.2(5) . . . . ?
C9 C8 C13 C12 0.1(5) . . . . ?
C9 C10 C11 C12 -0.1(5) . . . . ?
C10 C11 C12 C13 0.0(5) . . . . ?
C11 C12 C13 C8 0.0(5) . . . . ?
C13 C8 C9 C10 -0.3(5) . . . . ?
C14 P1 C20 C21 99.8(3) . . . . ?
C14 P1 C20 C25 -82.9(3) . . . . ?
C14 P1 C26 C27 144.3(2) . . . . ?
C14 P1 C26 C31 -36.0(3) . . . . ?
C14 C15 C16 C17 1.6(5) . . . . ?
C15 C14 C19 C18 0.3(5) . . . . ?
C15 C16 C17 C18 0.0(5) . . . . ?
C16 C17 C18 C19 -1.4(5) . . . . ?
C17 C18 C19 C14 1.3(5) . . . . ?
C19 C14 C15 C16 -1.8(4) . . . . ?
C20 P1 C14 C15 170.4(2) . . . . ?
C20 P1 C14 C19 -6.9(3) . . . . ?
C20 P1 C26 C27 -108.0(2) . . . . ?
C20 P1 C26 C31 71.7(3) . . . . ?
C20 C21 C22 C23 1.0(5) . . . . ?
C21 C20 C25 C24 -0.1(5) . . . . ?
C21 C22 C23 C24 -0.6(5) . . . . ?
C22 C23 C24 C25 -0.2(5) . . . . ?
C23 C24 C25 C20 0.5(5) . . . . ?
C25 C20 C21 C22 -0.6(5) . . . . ?
C26 P1 C14 C15 -81.4(2) . . . . ?
C26 P1 C14 C19 101.3(3) . . . . ?
C26 P1 C20 C21 -7.7(3) . . . . ?
C26 P1 C20 C25 169.6(2) . . . . ?
C26 C27 C28 C29 0.8(5) . . . . ?
C27 C26 C31 C30 -0.4(4) . . . . ?
C27 C28 C29 C30 -1.2(5) . . . . ?
C28 C29 C30 C31 0.7(5) . . . . ?
C29 C30 C31 C26 0.1(5) . . . . ?
C31 C26 C27 C28 0.0(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_1_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2498912'
loop_
_audit_author_name
_audit_author_address
'Mikhail Kiskin'
;Kurnakov Institute of General and Inorganic Chemistry of the Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2025-10-29 deposited with the CCDC.	2026-01-12 downloaded from the CCDC.
;
_audit_creation_date             2023-11-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H18 Cu I N6 O2, C2 H3 N'
_chemical_formula_sum            'C28 H21 Cu I N7 O2'
_chemical_formula_weight         677.96
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   31.569(7)
_cell_length_b                   12.141(3)
_cell_length_c                   14.223(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.726(5)
_cell_angle_gamma                90
_cell_volume                     5296(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2526
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      27.34
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.961
_shelx_estimated_absorpt_T_min   0.711
_exptl_absorpt_coefficient_mu    2.031
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6340
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0781 before and 0.0517 after correction.
The Ratio of minimum to maximum transmission is 0.8499.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.1013
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.811
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11755
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.811
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.067
_diffrn_reflns_theta_min         1.804
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.811
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3905
_reflns_number_total             6304
_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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.869
_refine_diff_density_min         -1.481
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         6304
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1095
_refine_ls_R_factor_gt           0.0508
_refine_ls_restrained_S_all      0.985
_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)+(0.0624P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1422
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C17(H17), C18(H18), C22(H22), C23(H23), C24(H24),
  C25(H25), C26(H26)
2.b Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.25355(2) 0.11304(3) 0.61163(3) 0.02858(13) Uani 1 1 d . . . . .
Cu1 Cu 0.25139(2) 0.32295(6) 0.57141(5) 0.02735(19) Uani 1 1 d . . . . .
O1 O 0.04330(12) 0.4921(3) 0.6245(3) 0.0231(9) Uani 1 1 d . . . . .
O2 O 0.46096(12) 0.4959(3) 0.8337(3) 0.0224(9) Uani 1 1 d . . . . .
N1 N 0.19637(15) 0.3938(4) 0.6001(4) 0.0272(11) Uani 1 1 d . . . . .
N2 N 0.07116(16) 0.6578(4) 0.6155(4) 0.0267(11) Uani 1 1 d . . . . .
N3 N 0.02736(16) 0.6700(4) 0.6182(4) 0.0283(11) Uani 1 1 d . . . . .
N4 N 0.30760(15) 0.3972(4) 0.6503(4) 0.0256(11) Uani 1 1 d . . . . .
N5 N 0.43270(16) 0.6612(4) 0.7980(4) 0.0281(11) Uani 1 1 d . . . . .
N6 N 0.47622(16) 0.6736(4) 0.8498(4) 0.0276(11) Uani 1 1 d . . . . .
C1 C 0.19018(19) 0.5031(5) 0.5852(5) 0.0297(14) Uani 1 1 d . . . . .
H1 H 0.212737 0.544845 0.568380 0.036 Uiso 1 1 calc R U . . .
C2 C 0.15330(19) 0.5564(5) 0.5932(4) 0.0294(14) Uani 1 1 d . . . . .
H2 H 0.150789 0.633716 0.583014 0.035 Uiso 1 1 calc R U . . .
C3 C 0.11935(18) 0.4980(4) 0.6163(4) 0.0213(12) Uani 1 1 d . . . . .
C4 C 0.1252(2) 0.3834(5) 0.6319(4) 0.0289(13) Uani 1 1 d . . . . .
H4 H 0.103026 0.339284 0.647827 0.035 Uiso 1 1 calc R U . . .
C5 C 0.16380(19) 0.3380(5) 0.6234(4) 0.0266(13) Uani 1 1 d . . . . .
H5 H 0.167761 0.261195 0.635010 0.032 Uiso 1 1 calc R U . . .
C6 C 0.07889(18) 0.5531(5) 0.6196(4) 0.0240(12) Uani 1 1 d . . . . .
C7 C 0.01255(19) 0.5723(4) 0.6244(4) 0.0237(12) Uani 1 1 d . . . . .
C8 C -0.03122(18) 0.5369(4) 0.6299(4) 0.0252(13) Uani 1 1 d . . . . .
C9 C -0.06281(19) 0.6179(5) 0.6277(4) 0.0294(14) Uani 1 1 d . . . . .
H9 H -0.055709 0.693468 0.623379 0.035 Uiso 1 1 calc R U . . .
C10 C -0.10429(19) 0.5876(5) 0.6319(5) 0.0319(15) Uani 1 1 d . . . . .
H10 H -0.125945 0.642634 0.629007 0.038 Uiso 1 1 calc R U . . .
C11 C -0.1150(2) 0.4777(5) 0.6404(4) 0.0313(14) Uani 1 1 d . . . . .
H11 H -0.143742 0.457519 0.643569 0.038 Uiso 1 1 calc R U . . .
C12 C -0.0833(2) 0.3977(5) 0.6442(4) 0.0308(14) Uani 1 1 d . . . . .
H12 H -0.090289 0.322481 0.651007 0.037 Uiso 1 1 calc R U . . .
C13 C -0.04123(19) 0.4264(4) 0.6382(4) 0.0260(13) Uani 1 1 d . . . . .
H13 H -0.019734 0.371263 0.639875 0.031 Uiso 1 1 calc R U . . .
C14 C 0.34069(19) 0.3407(5) 0.7056(4) 0.0267(13) Uani 1 1 d . . . . .
H14 H 0.336786 0.263935 0.713471 0.032 Uiso 1 1 calc R U . . .
C15 C 0.38003(18) 0.3865(4) 0.7519(4) 0.0239(12) Uani 1 1 d . . . . .
H15 H 0.403019 0.342304 0.788155 0.029 Uiso 1 1 calc R U . . .
C16 C 0.38495(19) 0.5007(4) 0.7437(4) 0.0233(12) Uani 1 1 d . . . . .
C17 C 0.35071(19) 0.5603(5) 0.6890(4) 0.0276(13) Uani 1 1 d . . . . .
H17 H 0.352940 0.637889 0.683183 0.033 Uiso 1 1 calc R U . . .
C18 C 0.31315(19) 0.5060(5) 0.6429(4) 0.0273(13) Uani 1 1 d . . . . .
H18 H 0.290097 0.547764 0.603884 0.033 Uiso 1 1 calc R U . . .
C19 C 0.42533(18) 0.5562(4) 0.7913(4) 0.0216(12) Uani 1 1 d . . . . .
C20 C 0.49108(18) 0.5749(4) 0.8696(4) 0.0237(12) Uani 1 1 d . . . . .
C21 C 0.53489(18) 0.5410(4) 0.9204(4) 0.0232(12) Uani 1 1 d . . . . .
C22 C 0.56503(19) 0.6222(5) 0.9587(4) 0.0297(14) Uani 1 1 d . . . . .
H22 H 0.556762 0.697598 0.952926 0.036 Uiso 1 1 calc R U . . .
C23 C 0.6073(2) 0.5929(5) 1.0055(4) 0.0319(14) Uani 1 1 d . . . . .
H23 H 0.628126 0.648456 1.030195 0.038 Uiso 1 1 calc R U . . .
C24 C 0.61910(19) 0.4827(5) 1.0164(4) 0.0310(14) Uani 1 1 d . . . . .
H24 H 0.648033 0.462426 1.048100 0.037 Uiso 1 1 calc R U . . .
C25 C 0.5881(2) 0.4020(5) 0.9804(4) 0.0308(14) Uani 1 1 d . . . . .
H25 H 0.595857 0.326443 0.989195 0.037 Uiso 1 1 calc R U . . .
C26 C 0.5461(2) 0.4301(4) 0.9320(4) 0.0276(13) Uani 1 1 d . . . . .
H26 H 0.525296 0.374623 0.907020 0.033 Uiso 1 1 calc R U . . .
N7 N 0.1968(2) 0.7163(5) 0.4272(5) 0.0477(16) Uani 1 1 d . . . . .
C27 C 0.2248(3) 0.7040(5) 0.3909(5) 0.0407(17) Uani 1 1 d . . . . .
C28 C 0.2610(2) 0.6907(6) 0.3436(5) 0.0459(18) Uani 1 1 d . . . . .
H28A H 0.254775 0.629190 0.297795 0.069 Uiso 1 1 calc R U . . .
H28B H 0.287931 0.675551 0.392605 0.069 Uiso 1 1 calc R U . . .
H28C H 0.264544 0.758484 0.308837 0.069 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.6093(9) . ?
I1 Cu1 2.6857(10) 7_556 ?
Cu1 Cu1 2.6810(15) 7_556 ?
Cu1 N1 2.064(5) . ?
Cu1 N4 2.068(5) . ?
O1 C6 1.361(6) . ?
O1 C7 1.375(6) . ?
O2 C19 1.357(6) . ?
O2 C20 1.362(6) . ?
N1 C1 1.350(7) . ?
N1 C5 1.338(7) . ?
N2 N3 1.400(7) . ?
N2 C6 1.294(7) . ?
N3 C7 1.285(7) . ?
N4 C14 1.338(7) . ?
N4 C18 1.340(7) . ?
N5 N6 1.404(7) . ?
N5 C19 1.295(7) . ?
N6 C20 1.293(7) . ?
C1 H1 0.9500 . ?
C1 C2 1.360(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(8) . ?
C3 C4 1.415(7) . ?
C3 C6 1.452(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.369(8) . ?
C5 H5 0.9500 . ?
C7 C8 1.466(8) . ?
C8 C9 1.395(8) . ?
C8 C13 1.390(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.375(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.387(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.395(8) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.377(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.403(7) . ?
C16 C17 1.378(7) . ?
C16 C19 1.459(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.379(8) . ?
C18 H18 0.9500 . ?
C20 C21 1.460(8) . ?
C21 C22 1.389(8) . ?
C21 C26 1.391(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.394(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.382(8) . ?
C26 H26 0.9500 . ?
N7 C27 1.133(9) . ?
C27 C28 1.468(11) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu1 60.82(3) . 7_556 ?
I1 Cu1 I1 119.18(3) . 7_556 ?
I1 Cu1 Cu1 61.00(3) . 7_556 ?
Cu1 Cu1 I1 58.18(3) 7_556 7_556 ?
N1 Cu1 I1 110.08(13) . . ?
N1 Cu1 I1 102.28(14) . 7_556 ?
N1 Cu1 Cu1 123.17(14) . 7_556 ?
N1 Cu1 N4 111.42(19) . . ?
N4 Cu1 I1 104.19(14) . 7_556 ?
N4 Cu1 I1 109.42(13) . . ?
N4 Cu1 Cu1 124.68(14) . 7_556 ?
C6 O1 C7 101.9(4) . . ?
C19 O2 C20 102.6(4) . . ?
C1 N1 Cu1 118.4(4) . . ?
C5 N1 Cu1 124.8(4) . . ?
C5 N1 C1 116.4(5) . . ?
C6 N2 N3 106.2(5) . . ?
C7 N3 N2 106.4(5) . . ?
C14 N4 Cu1 123.0(4) . . ?
C14 N4 C18 117.0(5) . . ?
C18 N4 Cu1 119.9(4) . . ?
C19 N5 N6 106.3(5) . . ?
C20 N6 N5 105.9(4) . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.3(6) . . ?
C2 C1 H1 118.3 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.1(5) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C4 117.4(5) . . ?
C2 C3 C6 120.5(5) . . ?
C4 C3 C6 122.0(5) . . ?
C3 C4 H4 121.1 . . ?
C5 C4 C3 117.9(6) . . ?
C5 C4 H4 121.1 . . ?
N1 C5 C4 124.8(5) . . ?
N1 C5 H5 117.6 . . ?
C4 C5 H5 117.6 . . ?
O1 C6 C3 119.7(5) . . ?
N2 C6 O1 112.8(5) . . ?
N2 C6 C3 127.5(5) . . ?
O1 C7 C8 117.8(5) . . ?
N3 C7 O1 112.6(5) . . ?
N3 C7 C8 129.5(5) . . ?
C9 C8 C7 118.0(5) . . ?
C13 C8 C7 121.6(5) . . ?
C13 C8 C9 120.4(6) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.6(5) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.0(6) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 120.4 . . ?
C12 C11 C10 119.1(6) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.8(6) . . ?
C13 C12 H12 119.6 . . ?
C8 C13 C12 119.1(5) . . ?
C8 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
N4 C14 H14 117.8 . . ?
N4 C14 C15 124.3(5) . . ?
C15 C14 H14 117.8 . . ?
C14 C15 H15 121.2 . . ?
C14 C15 C16 117.7(5) . . ?
C16 C15 H15 121.2 . . ?
C15 C16 C19 121.3(5) . . ?
C17 C16 C15 118.6(5) . . ?
C17 C16 C19 120.1(5) . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.3(5) . . ?
C18 C17 H17 120.4 . . ?
N4 C18 C17 123.2(5) . . ?
N4 C18 H18 118.4 . . ?
C17 C18 H18 118.4 . . ?
O2 C19 C16 119.8(5) . . ?
N5 C19 O2 112.5(5) . . ?
N5 C19 C16 127.7(5) . . ?
O2 C20 C21 118.8(5) . . ?
N6 C20 O2 112.7(5) . . ?
N6 C20 C21 128.4(5) . . ?
C22 C21 C20 118.3(5) . . ?
C22 C21 C26 120.6(5) . . ?
C26 C21 C20 121.1(5) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.8(5) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.2(6) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.3(6) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 121.0(6) . . ?
C26 C25 H25 119.5 . . ?
C21 C26 H26 120.5 . . ?
C25 C26 C21 119.1(5) . . ?
C25 C26 H26 120.5 . . ?
N7 C27 C28 178.7(7) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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
Cu1 N1 C1 C2 173.8(5) . . . . ?
Cu1 N1 C5 C4 -172.4(5) . . . . ?
Cu1 N4 C14 C15 173.8(5) . . . . ?
Cu1 N4 C18 C17 -176.3(5) . . . . ?
O1 C7 C8 C9 -178.6(5) . . . . ?
O1 C7 C8 C13 2.2(8) . . . . ?
O2 C20 C21 C22 -178.4(5) . . . . ?
O2 C20 C21 C26 0.3(9) . . . . ?
N1 C1 C2 C3 -1.0(10) . . . . ?
N2 N3 C7 O1 -1.0(7) . . . . ?
N2 N3 C7 C8 179.9(6) . . . . ?
N3 N2 C6 O1 0.3(6) . . . . ?
N3 N2 C6 C3 178.2(5) . . . . ?
N3 C7 C8 C9 0.4(10) . . . . ?
N3 C7 C8 C13 -178.7(6) . . . . ?
N4 C14 C15 C16 2.8(9) . . . . ?
N5 N6 C20 O2 0.9(7) . . . . ?
N5 N6 C20 C21 178.5(6) . . . . ?
N6 N5 C19 O2 -0.9(7) . . . . ?
N6 N5 C19 C16 -179.7(6) . . . . ?
N6 C20 C21 C22 4.2(10) . . . . ?
N6 C20 C21 C26 -177.1(6) . . . . ?
C1 N1 C5 C4 0.9(9) . . . . ?
C1 C2 C3 C4 0.8(9) . . . . ?
C1 C2 C3 C6 -176.5(6) . . . . ?
C2 C3 C4 C5 0.1(8) . . . . ?
C2 C3 C6 O1 167.9(5) . . . . ?
C2 C3 C6 N2 -9.8(9) . . . . ?
C3 C4 C5 N1 -1.0(9) . . . . ?
C4 C3 C6 O1 -9.3(8) . . . . ?
C4 C3 C6 N2 173.0(6) . . . . ?
C5 N1 C1 C2 0.1(9) . . . . ?
C6 O1 C7 N3 1.2(6) . . . . ?
C6 O1 C7 C8 -179.6(5) . . . . ?
C6 N2 N3 C7 0.4(6) . . . . ?
C6 C3 C4 C5 177.3(5) . . . . ?
C7 O1 C6 N2 -0.9(6) . . . . ?
C7 O1 C6 C3 -178.9(5) . . . . ?
C7 C8 C9 C10 179.5(6) . . . . ?
C7 C8 C13 C12 179.3(5) . . . . ?
C8 C9 C10 C11 1.4(9) . . . . ?
C9 C8 C13 C12 0.2(9) . . . . ?
C9 C10 C11 C12 -0.3(9) . . . . ?
C10 C11 C12 C13 -0.9(9) . . . . ?
C11 C12 C13 C8 1.0(9) . . . . ?
C13 C8 C9 C10 -1.3(9) . . . . ?
C14 N4 C18 C17 -0.1(9) . . . . ?
C14 C15 C16 C17 -0.9(9) . . . . ?
C14 C15 C16 C19 179.3(5) . . . . ?
C15 C16 C17 C18 -1.2(9) . . . . ?
C15 C16 C19 O2 8.9(9) . . . . ?
C15 C16 C19 N5 -172.3(6) . . . . ?
C16 C17 C18 N4 1.8(10) . . . . ?
C17 C16 C19 O2 -170.9(5) . . . . ?
C17 C16 C19 N5 7.9(10) . . . . ?
C18 N4 C14 C15 -2.3(9) . . . . ?
C19 O2 C20 N6 -1.4(7) . . . . ?
C19 O2 C20 C21 -179.2(5) . . . . ?
C19 N5 N6 C20 0.0(7) . . . . ?
C19 C16 C17 C18 178.6(6) . . . . ?
C20 O2 C19 N5 1.4(6) . . . . ?
C20 O2 C19 C16 -179.7(5) . . . . ?
C20 C21 C22 C23 -178.5(6) . . . . ?
C20 C21 C26 C25 179.8(6) . . . . ?
C21 C22 C23 C24 -1.8(10) . . . . ?
C22 C21 C26 C25 -1.5(9) . . . . ?
C22 C23 C24 C25 -0.4(10) . . . . ?
C23 C24 C25 C26 1.6(10) . . . . ?
C24 C25 C26 C21 -0.7(10) . . . . ?
C26 C21 C22 C23 2.7(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_1_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2498911'
loop_
_audit_author_name
_audit_author_address
'Mikhail Kiskin'
;Kurnakov Institute of General and Inorganic Chemistry of the Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2025-10-29 deposited with the CCDC.	2026-01-12 downloaded from the CCDC.
;
_audit_creation_date             2024-07-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H40 Cu I N3 O P2, C H4 O'
_chemical_formula_sum            'C50 H44 Cu I N3 O2 P2'
_chemical_formula_weight         971.26
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.8465(7)
_cell_length_b                   13.3286(11)
_cell_length_c                   33.4218(16)
_cell_angle_alpha                90
_cell_angle_beta                 93.900(2)
_cell_angle_gamma                90
_cell_volume                     4376.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9444
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.71
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   0.902
_shelx_estimated_absorpt_T_min   0.742
_exptl_absorpt_coefficient_mu    1.321
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.5859
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1972
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_unetI/netI     0.0699
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            32504
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.877
_diffrn_reflns_theta_min         2.334
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7719
_reflns_number_total             10276
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.193
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         10276
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0458
_refine_ls_restrained_S_all      1.028
_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)+(0.0269P)²+13.5990P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.1137
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C1(H1), C2(H2A), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
  C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21),
 C22(H22), C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30),
  C31(H31), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C39(H39),
 C40(H40), C41(H41), C42(H42), C43(H43), C45(H45), C46(H46), C47(H47), C48(H48),
  C49(H49)
2.b Idealised Me refined as rotating group:
 C50(H50A,H50B,H50C)
2.c Idealised tetrahedral OH refined as rotating group:
 O2(H2B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.88025(3) 0.30153(2) 0.39767(2) 0.02448(8) Uani 1 1 d . . . . .
Cu1 Cu 0.62457(5) 0.35197(4) 0.37400(2) 0.01598(11) Uani 1 1 d . . . . .
P1 P 0.54128(10) 0.27105(7) 0.31779(3) 0.0152(2) Uani 1 1 d . . . . .
P2 P 0.61667(10) 0.51915(7) 0.38671(3) 0.0147(2) Uani 1 1 d . . . . .
O1 O 0.1327(3) 0.1617(2) 0.50047(8) 0.0174(6) Uani 1 1 d . . . . .
N1 N 0.5095(3) 0.2934(2) 0.41982(9) 0.0185(7) Uani 1 1 d . . . . .
N2 N 0.1862(4) 0.1274(3) 0.56416(10) 0.0238(8) Uani 1 1 d . . . . .
H2 H 0.180093 0.108529 0.589197 0.029 Uiso 1 1 calc R U . . .
N3 N 0.3024(4) 0.1640(3) 0.54722(9) 0.0220(7) Uani 1 1 d . . . . .
C1 C 0.3754(4) 0.2779(3) 0.41241(11) 0.0186(8) Uani 1 1 d . . . . .
H1 H 0.336088 0.292268 0.386288 0.022 Uiso 1 1 calc R U . . .
C2 C 0.2910(4) 0.2422(3) 0.44078(11) 0.0200(8) Uani 1 1 d . . . . .
H2A H 0.196541 0.232128 0.434273 0.024 Uiso 1 1 calc R U . . .
C3 C 0.3485(4) 0.2215(3) 0.47891(11) 0.0159(8) Uani 1 1 d . . . . .
C4 C 0.4868(4) 0.2366(3) 0.48713(11) 0.0177(8) Uani 1 1 d . . . . .
H4 H 0.528325 0.223198 0.513072 0.021 Uiso 1 1 calc R U . . .
C5 C 0.5637(4) 0.2719(3) 0.45674(11) 0.0192(8) Uani 1 1 d . . . . .
H5 H 0.658747 0.281135 0.462335 0.023 Uiso 1 1 calc R U . . .
C6 C 0.2655(4) 0.1832(3) 0.51024(11) 0.0173(8) Uani 1 1 d . . . . .
C7 C 0.0897(4) 0.1267(3) 0.53603(12) 0.0203(8) Uani 1 1 d . . . . .
C8 C -0.0504(4) 0.0931(3) 0.53721(12) 0.0202(8) Uani 1 1 d . . . . .
C9 C -0.1408(4) 0.0998(3) 0.50342(13) 0.0245(9) Uani 1 1 d . . . . .
H9 H -0.112455 0.127824 0.479212 0.029 Uiso 1 1 calc R U . . .
C10 C -0.2738(5) 0.0647(3) 0.50564(14) 0.0303(10) Uani 1 1 d . . . . .
H10 H -0.336275 0.067859 0.482727 0.036 Uiso 1 1 calc R U . . .
C11 C -0.3148(5) 0.0251(3) 0.54138(15) 0.0314(11) Uani 1 1 d . . . . .
H11 H -0.405996 0.002890 0.542801 0.038 Uiso 1 1 calc R U . . .
C12 C -0.2253(5) 0.0177(3) 0.57474(14) 0.0302(10) Uani 1 1 d . . . . .
H12 H -0.254133 -0.010752 0.598799 0.036 Uiso 1 1 calc R U . . .
C13 C -0.0933(5) 0.0519(3) 0.57304(13) 0.0276(10) Uani 1 1 d . . . . .
H13 H -0.031420 0.047653 0.596067 0.033 Uiso 1 1 calc R U . . .
C14 C 0.3824(4) 0.3282(3) 0.29759(11) 0.0162(8) Uani 1 1 d . . . . .
C15 C 0.2556(4) 0.3017(3) 0.31135(11) 0.0185(8) Uani 1 1 d . . . . .
H15 H 0.247340 0.243012 0.327148 0.022 Uiso 1 1 calc R U . . .
C16 C 0.1421(4) 0.3616(3) 0.30175(11) 0.0216(9) Uani 1 1 d . . . . .
H16 H 0.056900 0.344594 0.311667 0.026 Uiso 1 1 calc R U . . .
C17 C 0.1526(4) 0.4454(3) 0.27791(12) 0.0252(9) Uani 1 1 d . . . . .
H17 H 0.075202 0.486687 0.271952 0.030 Uiso 1 1 calc R U . . .
C18 C 0.2754(4) 0.4694(3) 0.26274(13) 0.0242(9) Uani 1 1 d . . . . .
H18 H 0.280958 0.525016 0.245133 0.029 Uiso 1 1 calc R U . . .
C19 C 0.3909(4) 0.4126(3) 0.27309(11) 0.0189(8) Uani 1 1 d . . . . .
H19 H 0.475908 0.431309 0.263477 0.023 Uiso 1 1 calc R U . . .
C20 C 0.6392(4) 0.2611(3) 0.27326(11) 0.0161(8) Uani 1 1 d . . . . .
C21 C 0.7771(4) 0.2814(4) 0.27724(13) 0.0342(12) Uani 1 1 d . . . . .
H21 H 0.817954 0.303886 0.302212 0.041 Uiso 1 1 calc R U . . .
C22 C 0.8567(5) 0.2687(5) 0.24440(15) 0.0469(15) Uani 1 1 d . . . . .
H22 H 0.951618 0.282307 0.247131 0.056 Uiso 1 1 calc R U . . .
C23 C 0.7972(4) 0.2364(4) 0.20809(12) 0.0281(10) Uani 1 1 d . . . . .
H23 H 0.851546 0.227957 0.185912 0.034 Uiso 1 1 calc R U . . .
C24 C 0.6603(4) 0.2164(3) 0.20370(12) 0.0203(8) Uani 1 1 d . . . . .
H24 H 0.620138 0.193925 0.178645 0.024 Uiso 1 1 calc R U . . .
C25 C 0.5809(4) 0.2291(3) 0.23608(11) 0.0179(8) Uani 1 1 d . . . . .
H25 H 0.485970 0.215972 0.232970 0.022 Uiso 1 1 calc R U . . .
C26 C 0.5021(4) 0.1397(3) 0.32805(11) 0.0172(8) Uani 1 1 d . . . . .
C27 C 0.5748(4) 0.0939(3) 0.36002(11) 0.0224(9) Uani 1 1 d . . . . .
H27 H 0.639223 0.131513 0.376289 0.027 Uiso 1 1 calc R U . . .
C28 C 0.5535(5) -0.0075(3) 0.36838(13) 0.0275(10) Uani 1 1 d . . . . .
H28 H 0.604257 -0.038675 0.390155 0.033 Uiso 1 1 calc R U . . .
C29 C 0.4594(5) -0.0622(3) 0.34520(13) 0.0270(10) Uani 1 1 d . . . . .
H29 H 0.444309 -0.130798 0.351173 0.032 Uiso 1 1 calc R U . . .
C30 C 0.3868(5) -0.0171(3) 0.31316(12) 0.0250(9) Uani 1 1 d . . . . .
H30 H 0.322405 -0.054916 0.296965 0.030 Uiso 1 1 calc R U . . .
C31 C 0.4078(4) 0.0826(3) 0.30476(11) 0.0208(8) Uani 1 1 d . . . . .
H31 H 0.357393 0.113052 0.282749 0.025 Uiso 1 1 calc R U . . .
C32 C 0.4479(4) 0.5735(3) 0.39289(11) 0.0156(7) Uani 1 1 d . . . . .
C33 C 0.3337(4) 0.5252(3) 0.37574(11) 0.0176(8) Uani 1 1 d . . . . .
H33 H 0.344221 0.464329 0.361465 0.021 Uiso 1 1 calc R U . . .
C34 C 0.2035(4) 0.5642(3) 0.37905(12) 0.0202(8) Uani 1 1 d . . . . .
H34 H 0.125987 0.529866 0.367382 0.024 Uiso 1 1 calc R U . . .
C35 C 0.1882(4) 0.6531(3) 0.39943(11) 0.0203(8) Uani 1 1 d . . . . .
H35 H 0.099953 0.680476 0.401580 0.024 Uiso 1 1 calc R U . . .
C36 C 0.3013(4) 0.7026(3) 0.41680(11) 0.0202(8) Uani 1 1 d . . . . .
H36 H 0.290301 0.764002 0.430645 0.024 Uiso 1 1 calc R U . . .
C37 C 0.4304(4) 0.6626(3) 0.41398(11) 0.0183(8) Uani 1 1 d . . . . .
H37 H 0.507271 0.696049 0.426447 0.022 Uiso 1 1 calc R U . . .
C38 C 0.6922(4) 0.6038(3) 0.35092(11) 0.0183(8) Uani 1 1 d . . . . .
C39 C 0.7492(4) 0.5614(4) 0.31770(12) 0.0249(9) Uani 1 1 d . . . . .
H39 H 0.748411 0.490697 0.314037 0.030 Uiso 1 1 calc R U . . .
C40 C 0.8072(4) 0.6236(4) 0.28993(13) 0.0319(11) Uani 1 1 d . . . . .
H40 H 0.847415 0.595140 0.267504 0.038 Uiso 1 1 calc R U . . .
C41 C 0.8065(5) 0.7264(4) 0.29495(14) 0.0342(12) Uani 1 1 d . . . . .
H41 H 0.844229 0.768467 0.275629 0.041 Uiso 1 1 calc R U . . .
C42 C 0.7513(4) 0.7682(4) 0.32780(14) 0.0301(10) Uani 1 1 d . . . . .
H42 H 0.752242 0.838923 0.331271 0.036 Uiso 1 1 calc R U . . .
C43 C 0.6944(4) 0.7075(3) 0.35584(12) 0.0236(9) Uani 1 1 d . . . . .
H43 H 0.656773 0.736713 0.378522 0.028 Uiso 1 1 calc R U . . .
C44 C 0.7102(4) 0.5492(3) 0.43444(11) 0.0159(8) Uani 1 1 d . . . . .
C45 C 0.8393(4) 0.5917(3) 0.43673(11) 0.0181(8) Uani 1 1 d . . . . .
H45 H 0.878360 0.612063 0.412809 0.022 Uiso 1 1 calc R U . . .
C46 C 0.9120(4) 0.6047(3) 0.47314(12) 0.0201(8) Uani 1 1 d . . . . .
H46 H 0.999323 0.635271 0.474162 0.024 Uiso 1 1 calc R U . . .
C47 C 0.8573(4) 0.5731(3) 0.50851(12) 0.0224(9) Uani 1 1 d . . . . .
H47 H 0.907352 0.581267 0.533615 0.027 Uiso 1 1 calc R U . . .
C48 C 0.7297(4) 0.5298(3) 0.50655(11) 0.0200(8) Uani 1 1 d . . . . .
H48 H 0.692083 0.508117 0.530512 0.024 Uiso 1 1 calc R U . . .
C49 C 0.6551(4) 0.5173(3) 0.46979(11) 0.0178(8) Uani 1 1 d . . . . .
H49 H 0.567417 0.487351 0.468809 0.021 Uiso 1 1 calc R U . . .
O2 O 0.0674(4) 0.1152(3) 0.34952(12) 0.0471(9) Uani 1 1 d . . . . .
H2B H 0.129651 0.079464 0.360464 0.071 Uiso 1 1 calc R U . . .
C50 C -0.0133(7) 0.0571(5) 0.32245(19) 0.0645(18) Uani 1 1 d . . . . .
H50A H -0.040076 0.097177 0.298630 0.097 Uiso 1 1 calc R U . . .
H50B H -0.094904 0.034905 0.335165 0.097 Uiso 1 1 calc R U . . .
H50C H 0.038539 -0.001633 0.314558 0.097 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.6730(6) . ?
Cu1 P1 2.2707(10) . ?
Cu1 P2 2.2707(11) . ?
Cu1 N1 2.115(3) . ?
P1 C14 1.827(4) . ?
P1 C20 1.832(4) . ?
P1 C26 1.830(4) . ?
P2 C32 1.837(4) . ?
P2 C38 1.838(4) . ?
P2 C44 1.831(4) . ?
O1 C6 1.356(5) . ?
O1 C7 1.370(5) . ?
N1 C1 1.343(5) . ?
N1 C5 1.342(5) . ?
N2 H2 0.8800 . ?
N2 N3 1.398(5) . ?
N2 C7 1.291(5) . ?
N3 C6 1.290(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.387(5) . ?
C2 H2A 0.9500 . ?
C2 C3 1.387(5) . ?
C3 C4 1.386(5) . ?
C3 C6 1.464(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(5) . ?
C5 H5 0.9500 . ?
C7 C8 1.453(6) . ?
C8 C9 1.392(6) . ?
C8 C13 1.408(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.398(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.390(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.377(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.405(5) . ?
C14 C19 1.398(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.394(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.380(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.390(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.382(6) . ?
C20 C25 1.399(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.402(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.372(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.388(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.387(5) . ?
C26 C31 1.396(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.399(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.376(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.384(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.377(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.386(5) . ?
C32 C37 1.398(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.395(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.380(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.387(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.387(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.397(5) . ?
C38 C43 1.392(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.396(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.380(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.375(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.385(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.389(5) . ?
C44 C49 1.399(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.380(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.397(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.380(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.398(5) . ?
C49 H49 0.9500 . ?
O2 H2B 0.8400 . ?
O2 C50 1.397(7) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Cu1 I1 113.91(3) . . ?
P1 Cu1 P2 127.29(4) . . ?
P2 Cu1 I1 103.59(3) . . ?
N1 Cu1 I1 103.47(9) . . ?
N1 Cu1 P1 104.03(9) . . ?
N1 Cu1 P2 101.54(9) . . ?
C14 P1 Cu1 111.07(12) . . ?
C14 P1 C20 102.41(17) . . ?
C14 P1 C26 106.37(18) . . ?
C20 P1 Cu1 121.73(13) . . ?
C26 P1 Cu1 111.60(12) . . ?
C26 P1 C20 102.26(17) . . ?
C32 P2 Cu1 116.79(13) . . ?
C32 P2 C38 103.91(17) . . ?
C38 P2 Cu1 117.38(13) . . ?
C44 P2 Cu1 110.87(13) . . ?
C44 P2 C32 102.75(17) . . ?
C44 P2 C38 103.36(18) . . ?
C6 O1 C7 102.3(3) . . ?
C1 N1 Cu1 119.5(2) . . ?
C5 N1 Cu1 123.1(3) . . ?
C5 N1 C1 117.5(3) . . ?
N3 N2 H2 126.6 . . ?
C7 N2 H2 126.6 . . ?
C7 N2 N3 106.9(3) . . ?
C6 N3 N2 105.8(3) . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.7(3) . . ?
C2 C1 H1 118.2 . . ?
C1 C2 H2A 121.0 . . ?
C1 C2 C3 118.1(4) . . ?
C3 C2 H2A 121.0 . . ?
C2 C3 C6 120.9(4) . . ?
C4 C3 C2 119.2(3) . . ?
C4 C3 C6 119.9(3) . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.8(3) . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 122.9(4) . . ?
N1 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
O1 C6 C3 118.5(3) . . ?
N3 C6 O1 113.1(3) . . ?
N3 C6 C3 128.3(4) . . ?
O1 C7 C8 118.6(3) . . ?
N2 C7 O1 111.9(4) . . ?
N2 C7 C8 129.5(4) . . ?
C9 C8 C7 120.9(4) . . ?
C9 C8 C13 120.2(4) . . ?
C13 C8 C7 118.9(4) . . ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 119.0(4) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0(4) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.0(4) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.7(4) . . ?
C13 C12 H12 120.2 . . ?
C8 C13 H13 120.0 . . ?
C12 C13 C8 120.0(4) . . ?
C12 C13 H13 120.0 . . ?
C15 C14 P1 122.1(3) . . ?
C19 C14 P1 117.9(3) . . ?
C19 C14 C15 119.0(4) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.8(4) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.4(4) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.1(4) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.3(4) . . ?
C19 C18 H18 119.8 . . ?
C14 C19 H19 119.9 . . ?
C18 C19 C14 120.2(4) . . ?
C18 C19 H19 119.9 . . ?
C21 C20 P1 118.4(3) . . ?
C21 C20 C25 119.1(3) . . ?
C25 C20 P1 122.4(3) . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 119.9(4) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0(4) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.7(4) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.6(4) . . ?
C25 C24 H24 120.2 . . ?
C20 C25 H25 119.6 . . ?
C24 C25 C20 120.7(4) . . ?
C24 C25 H25 119.6 . . ?
C27 C26 P1 117.5(3) . . ?
C27 C26 C31 118.6(4) . . ?
C31 C26 P1 123.9(3) . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.2(4) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.2(4) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.9(4) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0(4) . . ?
C31 C30 H30 120.0 . . ?
C26 C31 H31 119.5 . . ?
C30 C31 C26 121.1(4) . . ?
C30 C31 H31 119.5 . . ?
C33 C32 P2 119.0(3) . . ?
C33 C32 C37 118.6(4) . . ?
C37 C32 P2 122.4(3) . . ?
C32 C33 H33 119.4 . . ?
C32 C33 C34 121.2(4) . . ?
C34 C33 H33 119.4 . . ?
C33 C34 H34 120.3 . . ?
C35 C34 C33 119.4(4) . . ?
C35 C34 H34 120.3 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.3(4) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.1(4) . . ?
C37 C36 H36 119.9 . . ?
C32 C37 H37 119.8 . . ?
C36 C37 C32 120.4(4) . . ?
C36 C37 H37 119.8 . . ?
C39 C38 P2 118.1(3) . . ?
C43 C38 P2 122.4(3) . . ?
C43 C38 C39 119.4(4) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 C38 119.5(4) . . ?
C40 C39 H39 120.2 . . ?
C39 C40 H40 119.9 . . ?
C41 C40 C39 120.2(4) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 119.8 . . ?
C42 C41 C40 120.3(4) . . ?
C42 C41 H41 119.8 . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.2(5) . . ?
C43 C42 H42 119.9 . . ?
C38 C43 H43 119.9 . . ?
C42 C43 C38 120.3(4) . . ?
C42 C43 H43 119.9 . . ?
C45 C44 P2 122.8(3) . . ?
C45 C44 C49 118.9(3) . . ?
C49 C44 P2 117.9(3) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 C44 121.2(4) . . ?
C46 C45 H45 119.4 . . ?
C45 C46 H46 119.9 . . ?
C45 C46 C47 120.1(4) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 H47 120.4 . . ?
C48 C47 C46 119.2(4) . . ?
C48 C47 H47 120.4 . . ?
C47 C48 H48 119.5 . . ?
C47 C48 C49 120.9(4) . . ?
C49 C48 H48 119.5 . . ?
C44 C49 H49 120.1 . . ?
C48 C49 C44 119.7(4) . . ?
C48 C49 H49 120.1 . . ?
C50 O2 H2B 109.5 . . ?
O2 C50 H50A 109.5 . . ?
O2 C50 H50B 109.5 . . ?
O2 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 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
Cu1 P1 C14 C15 -85.4(3) . . . . ?
Cu1 P1 C14 C19 83.1(3) . . . . ?
Cu1 P1 C20 C21 15.8(4) . . . . ?
Cu1 P1 C20 C25 -167.4(3) . . . . ?
Cu1 P1 C26 C27 -26.8(3) . . . . ?
Cu1 P1 C26 C31 155.8(3) . . . . ?
Cu1 P2 C32 C33 -23.7(3) . . . . ?
Cu1 P2 C32 C37 157.0(3) . . . . ?
Cu1 P2 C38 C39 0.6(4) . . . . ?
Cu1 P2 C38 C43 -179.4(3) . . . . ?
Cu1 P2 C44 C45 102.8(3) . . . . ?
Cu1 P2 C44 C49 -69.7(3) . . . . ?
Cu1 N1 C1 C2 -178.4(3) . . . . ?
Cu1 N1 C5 C4 177.7(3) . . . . ?
P1 C14 C15 C16 165.9(3) . . . . ?
P1 C14 C19 C18 -168.6(3) . . . . ?
P1 C20 C21 C22 176.2(4) . . . . ?
P1 C20 C25 C24 -175.8(3) . . . . ?
P1 C26 C27 C28 -177.4(3) . . . . ?
P1 C26 C31 C30 177.4(3) . . . . ?
P2 C32 C33 C34 -179.0(3) . . . . ?
P2 C32 C37 C36 177.9(3) . . . . ?
P2 C38 C39 C40 179.9(3) . . . . ?
P2 C38 C43 C42 -179.3(3) . . . . ?
P2 C44 C45 C46 -173.9(3) . . . . ?
P2 C44 C49 C48 173.6(3) . . . . ?
O1 C7 C8 C9 -2.5(6) . . . . ?
O1 C7 C8 C13 176.5(3) . . . . ?
N1 C1 C2 C3 0.1(6) . . . . ?
N2 N3 C6 O1 -0.5(4) . . . . ?
N2 N3 C6 C3 -178.9(4) . . . . ?
N2 C7 C8 C9 179.0(4) . . . . ?
N2 C7 C8 C13 -1.9(6) . . . . ?
N3 N2 C7 O1 -0.5(4) . . . . ?
N3 N2 C7 C8 178.1(4) . . . . ?
C1 N1 C5 C4 -1.2(6) . . . . ?
C1 C2 C3 C4 -0.3(6) . . . . ?
C1 C2 C3 C6 -179.8(4) . . . . ?
C2 C3 C4 C5 -0.2(5) . . . . ?
C2 C3 C6 O1 4.5(5) . . . . ?
C2 C3 C6 N3 -177.2(4) . . . . ?
C3 C4 C5 N1 1.0(6) . . . . ?
C4 C3 C6 O1 -174.9(3) . . . . ?
C4 C3 C6 N3 3.4(6) . . . . ?
C5 N1 C1 C2 0.6(6) . . . . ?
C6 O1 C7 N2 0.2(4) . . . . ?
C6 O1 C7 C8 -178.5(3) . . . . ?
C6 C3 C4 C5 179.2(3) . . . . ?
C7 O1 C6 N3 0.2(4) . . . . ?
C7 O1 C6 C3 178.8(3) . . . . ?
C7 N2 N3 C6 0.6(4) . . . . ?
C7 C8 C9 C10 178.7(4) . . . . ?
C7 C8 C13 C12 -178.8(4) . . . . ?
C8 C9 C10 C11 0.9(6) . . . . ?
C9 C8 C13 C12 0.2(6) . . . . ?
C9 C10 C11 C12 -1.4(6) . . . . ?
C10 C11 C12 C13 1.3(7) . . . . ?
C11 C12 C13 C8 -0.7(6) . . . . ?
C13 C8 C9 C10 -0.3(6) . . . . ?
C14 P1 C20 C21 140.5(4) . . . . ?
C14 P1 C20 C25 -42.7(4) . . . . ?
C14 P1 C26 C27 -148.0(3) . . . . ?
C14 P1 C26 C31 34.6(4) . . . . ?
C14 C15 C16 C17 1.7(6) . . . . ?
C15 C14 C19 C18 0.3(6) . . . . ?
C15 C16 C17 C18 1.3(6) . . . . ?
C16 C17 C18 C19 -3.5(6) . . . . ?
C17 C18 C19 C14 2.7(6) . . . . ?
C19 C14 C15 C16 -2.5(5) . . . . ?
C20 P1 C14 C15 143.1(3) . . . . ?
C20 P1 C14 C19 -48.3(3) . . . . ?
C20 P1 C26 C27 104.9(3) . . . . ?
C20 P1 C26 C31 -72.5(4) . . . . ?
C20 C21 C22 C23 0.3(9) . . . . ?
C21 C20 C25 C24 0.9(6) . . . . ?
C21 C22 C23 C24 0.0(9) . . . . ?
C22 C23 C24 C25 0.2(7) . . . . ?
C23 C24 C25 C20 -0.7(6) . . . . ?
C25 C20 C21 C22 -0.7(7) . . . . ?
C26 P1 C14 C15 36.2(3) . . . . ?
C26 P1 C14 C19 -155.2(3) . . . . ?
C26 P1 C20 C21 -109.5(4) . . . . ?
C26 P1 C20 C25 67.3(4) . . . . ?
C26 C27 C28 C29 -0.6(6) . . . . ?
C27 C26 C31 C30 0.1(6) . . . . ?
C27 C28 C29 C30 0.9(7) . . . . ?
C28 C29 C30 C31 -0.6(6) . . . . ?
C29 C30 C31 C26 0.2(6) . . . . ?
C31 C26 C27 C28 0.2(6) . . . . ?
C32 P2 C38 C39 -130.0(3) . . . . ?
C32 P2 C38 C43 50.0(4) . . . . ?
C32 P2 C44 C45 -131.7(3) . . . . ?
C32 P2 C44 C49 55.8(3) . . . . ?
C32 C33 C34 C35 0.7(6) . . . . ?
C33 C32 C37 C36 -1.4(6) . . . . ?
C33 C34 C35 C36 -0.6(6) . . . . ?
C34 C35 C36 C37 -0.4(6) . . . . ?
C35 C36 C37 C32 1.4(6) . . . . ?
C37 C32 C33 C34 0.4(6) . . . . ?
C38 P2 C32 C33 107.3(3) . . . . ?
C38 P2 C32 C37 -72.0(3) . . . . ?
C38 P2 C44 C45 -23.8(4) . . . . ?
C38 P2 C44 C49 163.7(3) . . . . ?
C38 C39 C40 C41 -1.0(6) . . . . ?
C39 C38 C43 C42 0.7(6) . . . . ?
C39 C40 C41 C42 1.5(7) . . . . ?
C40 C41 C42 C43 -0.9(7) . . . . ?
C41 C42 C43 C38 -0.2(7) . . . . ?
C43 C38 C39 C40 -0.1(6) . . . . ?
C44 P2 C32 C33 -145.2(3) . . . . ?
C44 P2 C32 C37 35.4(4) . . . . ?
C44 P2 C38 C39 122.9(3) . . . . ?
C44 P2 C38 C43 -57.0(4) . . . . ?
C44 C45 C46 C47 1.4(6) . . . . ?
C45 C44 C49 C48 0.8(6) . . . . ?
C45 C46 C47 C48 -0.7(6) . . . . ?
C46 C47 C48 C49 0.0(6) . . . . ?
C47 C48 C49 C44 -0.1(6) . . . . ?
C49 C44 C45 C46 -1.5(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2498913'
loop_
_audit_author_name
_audit_author_address
'Mikhail Kiskin'
;Kurnakov Institute of General and Inorganic Chemistry of the Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2025-10-29 deposited with the CCDC.	2026-01-12 downloaded from the CCDC.
;
_audit_creation_date             2025-10-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H9 Cu I N3 O'
_chemical_formula_sum            'C13 H9 Cu I N3 O'
_chemical_formula_weight         413.67
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   11.0011(13)
_cell_length_b                   8.2803(9)
_cell_length_c                   14.8098(16)
_cell_angle_alpha                90
_cell_angle_beta                 104.035(2)
_cell_angle_gamma                90
_cell_volume                     1308.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6495
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      30.27
_cell_measurement_theta_min      2.46
_shelx_estimated_absorpt_T_max   0.689
_shelx_estimated_absorpt_T_min   0.531
_exptl_absorpt_coefficient_mu    4.021
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0549 before and 0.0422 after correction.
The Ratio of minimum to maximum transmission is 0.8192.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.099
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.825
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8063
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.825
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.270
_diffrn_reflns_theta_min         3.114
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.825
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3085
_reflns_number_total             3230
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3230
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0212
_refine_ls_R_factor_gt           0.0200
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0148P)²+0.7795P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0494
_refine_ls_wR_factor_ref         0.0500
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.31553(2) 0.40899(2) 0.92998(2) 0.01816(5) Uani 1 1 d . . . . .
Cu1 Cu 0.55585(2) 0.38385(3) 0.95113(2) 0.01763(6) Uani 1 1 d . . . . .
O1 O 0.78120(12) 0.52184(15) 0.55167(9) 0.0163(3) Uani 1 1 d . . . . .
N1 N 0.59297(16) 0.41448(18) 0.82203(11) 0.0166(3) Uani 1 1 d . . . . .
N2 N 0.64217(15) 0.3401(2) 0.48396(10) 0.0174(3) Uani 1 1 d . . . . .
N3 N 0.70321(17) 0.39958(18) 0.41721(12) 0.0182(3) Uani 1 1 d . . . . .
C1 C 0.52339(19) 0.3350(2) 0.74832(13) 0.0221(4) Uani 1 1 d . . . . .
H1 H 0.450814 0.279568 0.755669 0.026 Uiso 1 1 calc R U . . .
C2 C 0.55174(19) 0.3296(2) 0.66211(13) 0.0209(4) Uani 1 1 d . . . . .
H2 H 0.500091 0.271469 0.611908 0.025 Uiso 1 1 calc R U . . .
C3 C 0.65758(18) 0.4113(2) 0.65082(13) 0.0153(3) Uani 1 1 d . . . . .
C4 C 0.73061(18) 0.4942(2) 0.72693(13) 0.0198(4) Uani 1 1 d . . . . .
H4 H 0.803310 0.551529 0.721529 0.024 Uiso 1 1 calc R U . . .
C5 C 0.69512(18) 0.4913(2) 0.81045(13) 0.0199(4) Uani 1 1 d . . . . .
H5 H 0.745927 0.546699 0.862203 0.024 Uiso 1 1 calc R U . . .
C6 C 0.69043(17) 0.4170(2) 0.56106(13) 0.0152(4) Uani 1 1 d . . . . .
C7 C 0.78301(17) 0.5054(2) 0.46027(12) 0.0160(3) Uani 1 1 d . . . . .
C8 C 0.87042(18) 0.6035(2) 0.42337(13) 0.0158(4) Uani 1 1 d . . . . .
C9 C 0.8724(2) 0.5843(2) 0.32997(14) 0.0213(4) Uani 1 1 d . . . . .
H9 H 0.816594 0.510873 0.291391 0.026 Uiso 1 1 calc R U . . .
C10 C 0.9567(2) 0.6736(3) 0.29419(14) 0.0241(4) Uani 1 1 d . . . . .
H10 H 0.959383 0.660105 0.230990 0.029 Uiso 1 1 calc R U . . .
C11 C 1.03738(19) 0.7826(2) 0.35024(15) 0.0238(4) Uani 1 1 d . . . . .
H11 H 1.094948 0.843276 0.325336 0.029 Uiso 1 1 calc R U . . .
C12 C 1.03370(19) 0.8029(2) 0.44262(14) 0.0226(4) Uani 1 1 d . . . . .
H12 H 1.088484 0.877918 0.480689 0.027 Uiso 1 1 calc R U . . .
C13 C 0.95020(18) 0.7138(2) 0.47964(13) 0.0199(4) Uani 1 1 d . . . . .
H13 H 0.947517 0.727947 0.542788 0.024 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.5941(4) . ?
I1 Cu1 2.6147(3) 3_667 ?
Cu1 Cu1 2.8579(5) 3_667 ?
Cu1 N1 2.0653(16) . ?
Cu1 N2 2.0861(16) 4_566 ?
O1 C6 1.355(2) . ?
O1 C7 1.365(2) . ?
N1 C1 1.343(2) . ?
N1 C5 1.338(2) . ?
N2 N3 1.412(2) . ?
N2 C6 1.303(2) . ?
N3 C7 1.294(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.387(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.391(3) . ?
C3 C4 1.396(3) . ?
C3 C6 1.460(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(3) . ?
C5 H5 0.9500 . ?
C7 C8 1.462(2) . ?
C8 C9 1.398(3) . ?
C8 C13 1.394(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.391(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(3) . ?
C13 H13 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
Cu1 I1 Cu1 66.551(10) . 3_667 ?
I1 Cu1 I1 113.448(10) . 3_667 ?
I1 Cu1 Cu1 57.070(9) . 3_667 ?
I1 Cu1 Cu1 56.378(11) 3_667 3_667 ?
N1 Cu1 I1 107.63(5) . . ?
N1 Cu1 I1 110.28(5) . 3_667 ?
N1 Cu1 Cu1 126.30(4) . 3_667 ?
N1 Cu1 N2 98.27(6) . 4_566 ?
N2 Cu1 I1 119.50(5) 4_566 . ?
N2 Cu1 I1 106.54(5) 4_566 3_667 ?
N2 Cu1 Cu1 135.03(4) 4_566 3_667 ?
C6 O1 C7 103.08(14) . . ?
C1 N1 Cu1 119.37(13) . . ?
C5 N1 Cu1 122.53(13) . . ?
C5 N1 C1 117.34(16) . . ?
N3 N2 Cu1 114.45(11) . 4_565 ?
C6 N2 Cu1 134.80(13) . 4_565 ?
C6 N2 N3 106.32(15) . . ?
C7 N3 N2 105.81(15) . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.57(18) . . ?
C2 C1 H1 118.2 . . ?
C1 C2 H2 120.8 . . ?
C1 C2 C3 118.46(17) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 C4 118.47(17) . . ?
C2 C3 C6 121.62(17) . . ?
C4 C3 C6 119.87(17) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.76(17) . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 123.38(17) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
O1 C6 C3 117.74(15) . . ?
N2 C6 O1 112.15(15) . . ?
N2 C6 C3 130.05(17) . . ?
O1 C7 C8 118.97(16) . . ?
N3 C7 O1 112.62(15) . . ?
N3 C7 C8 128.41(17) . . ?
C9 C8 C7 118.43(17) . . ?
C13 C8 C7 121.07(17) . . ?
C13 C8 C9 120.50(17) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.30(19) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.44(19) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 119.97(18) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.30(19) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 H13 120.3 . . ?
C12 C13 C8 119.48(18) . . ?
C12 C13 H13 120.3 . . ?

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 N1 C1 C2 -170.62(16) . . . . ?
Cu1 N1 C5 C4 170.90(15) . . . . ?
Cu1 N2 N3 C7 -159.48(13) 4_565 . . . ?
Cu1 N2 C6 O1 152.81(13) 4_565 . . . ?
Cu1 N2 C6 C3 -30.2(3) 4_565 . . . ?
O1 C7 C8 C9 179.29(17) . . . . ?
O1 C7 C8 C13 -0.7(3) . . . . ?
N1 C1 C2 C3 -0.3(3) . . . . ?
N2 N3 C7 O1 0.3(2) . . . . ?
N2 N3 C7 C8 -179.94(18) . . . . ?
N3 N2 C6 O1 -1.2(2) . . . . ?
N3 N2 C6 C3 175.81(18) . . . . ?
N3 C7 C8 C9 -0.5(3) . . . . ?
N3 C7 C8 C13 179.53(19) . . . . ?
C1 N1 C5 C4 0.9(3) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
C1 C2 C3 C6 -177.28(18) . . . . ?
C2 C3 C4 C5 0.2(3) . . . . ?
C2 C3 C6 O1 168.48(17) . . . . ?
C2 C3 C6 N2 -8.4(3) . . . . ?
C3 C4 C5 N1 -0.9(3) . . . . ?
C4 C3 C6 O1 -9.1(3) . . . . ?
C4 C3 C6 N2 174.07(19) . . . . ?
C5 N1 C1 C2 -0.3(3) . . . . ?
C6 O1 C7 N3 -0.9(2) . . . . ?
C6 O1 C7 C8 179.25(16) . . . . ?
C6 N2 N3 C7 0.5(2) . . . . ?
C6 C3 C4 C5 177.87(17) . . . . ?
C7 O1 C6 N2 1.3(2) . . . . ?
C7 O1 C6 C3 -176.09(16) . . . . ?
C7 C8 C9 C10 -178.53(18) . . . . ?
C7 C8 C13 C12 178.84(18) . . . . ?
C8 C9 C10 C11 -0.8(3) . . . . ?
C9 C8 C13 C12 -1.2(3) . . . . ?
C9 C10 C11 C12 -0.1(3) . . . . ?
C10 C11 C12 C13 0.4(3) . . . . ?
C11 C12 C13 C8 0.2(3) . . . . ?
C13 C8 C9 C10 1.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
