# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_cup_a
_database_code_depnum_ccdc_archive 'CCDC 2216203'
loop_
_audit_author_name
_audit_author_address
'Mikhail Kiskin' 'Kurnakov Institute of General and Inorganic Chemistry'
_audit_update_record             
;
2022-10-28 deposited with the CCDC.	2023-01-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C63 H60 Cu2 I2 N10 O3 P2'
_chemical_formula_weight         1448.03

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   11.3677(6)
_cell_length_b                   12.0415(6)
_cell_length_c                   13.6045(7)
_cell_angle_alpha                65.426(2)
_cell_angle_beta                 78.953(2)
_cell_angle_gamma                64.641(2)
_cell_volume                     1530.17(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4376
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      29.77
_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_F_000             726
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.810
_shelx_estimated_absorpt_T_min   0.812
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5949
_exptl_absorpt_correction_T_max  0.7461
_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      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15365
_diffrn_reflns_av_unetI/netI     0.0752
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.598
_diffrn_reflns_theta_max         27.877
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             7227
_reflns_number_gt                5502
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0264P)²+2.0265P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7227
_refine_ls_number_parameters     373
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.0911
_refine_ls_wR_factor_gt          0.0837
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.90047(5) 0.12530(5) 0.49978(4) 0.02136(12) Uani 1 1 d . . . . .
N1 N 0.7620(3) 0.1149(3) 0.6207(3) 0.0211(7) Uani 1 1 d . . . . .
N2 N 0.4498(3) 0.1588(3) 0.9457(3) 0.0212(7) Uani 1 1 d . . . . .
H2 H 0.515229 0.160600 0.969829 0.025 Uiso 1 1 calc R U . . .
N3 N 0.3346(3) 0.1645(3) 0.9991(3) 0.0230(8) Uani 1 1 d . . . . .
N4 N 0.3366(3) 0.1495(3) 0.8383(3) 0.0199(7) Uani 1 1 d . . . . .
N5 N -0.1208(3) 0.1793(4) 0.9895(3) 0.0279(9) Uani 1 1 d . . . . .
C1 C 0.6463(5) 0.1230(5) 0.6034(4) 0.0382(13) Uani 1 1 d . . . . .
H1 H 0.633603 0.121842 0.536886 0.046 Uiso 1 1 calc R U . . .
C1S C 0.6016(5) 0.1621(6) 1.1496(4) 0.0441(13) Uani 1 1 d . . . . .
H1SA H 0.600532 0.236304 1.163200 0.066 Uiso 1 1 calc R U . . .
H1SB H 0.670018 0.079640 1.192402 0.066 Uiso 1 1 calc R U . . .
H1SC H 0.516997 0.154734 1.170274 0.066 Uiso 1 1 calc R U . . .
C2 C 0.5441(4) 0.1328(5) 0.6774(4) 0.0359(12) Uani 1 1 d . . . . .
H2A H 0.464451 0.135806 0.662140 0.043 Uiso 1 1 calc R U . . .
C3 C 0.5585(4) 0.1384(4) 0.7731(3) 0.0202(9) Uani 1 1 d . . . . .
C4 C 0.6775(4) 0.1301(5) 0.7922(3) 0.0255(10) Uani 1 1 d . . . . .
H4 H 0.691353 0.133471 0.857409 0.031 Uiso 1 1 calc R U . . .
C5 C 0.7762(4) 0.1169(5) 0.7155(3) 0.0262(10) Uani 1 1 d . . . . .
H5 H 0.858317 0.108850 0.730685 0.031 Uiso 1 1 calc R U . . .
C6 C 0.4490(4) 0.1500(4) 0.8513(3) 0.0198(9) Uani 1 1 d . . . . .
C7 C 0.2705(4) 0.1581(4) 0.9310(3) 0.0193(8) Uani 1 1 d . . . . .
C8 C 0.1370(4) 0.1622(4) 0.9530(3) 0.0190(8) Uani 1 1 d . . . . .
C9 C 0.0693(4) 0.1725(4) 0.8728(3) 0.0260(10) Uani 1 1 d . . . . .
H9 H 0.108869 0.173381 0.804469 0.031 Uiso 1 1 calc R U . . .
C10 C -0.0577(4) 0.1814(5) 0.8956(4) 0.0328(11) Uani 1 1 d . . . . .
H10 H -0.103703 0.189588 0.839882 0.039 Uiso 1 1 calc R U . . .
C11 C -0.0529(4) 0.1681(4) 1.0660(4) 0.0263(10) Uani 1 1 d . . . . .
H11 H -0.094174 0.165154 1.134227 0.032 Uiso 1 1 calc R U . . .
C12 C 0.0733(4) 0.1608(4) 1.0514(3) 0.0226(9) Uani 1 1 d . . . . .
H12 H 0.116281 0.154752 1.107893 0.027 Uiso 1 1 calc R U . . .
C13 C 0.9858(4) 0.3556(4) 0.2804(3) 0.0208(9) Uani 1 1 d . . . . .
C14 C 1.0996(4) 0.2435(4) 0.2882(3) 0.0231(9) Uani 1 1 d . . . . .
H14 H 1.107368 0.160415 0.343995 0.028 Uiso 1 1 calc R U . . .
C15 C 1.2016(4) 0.2526(5) 0.2148(4) 0.0307(10) Uani 1 1 d . . . . .
H15 H 1.279019 0.176023 0.220584 0.037 Uiso 1 1 calc R U . . .
C16 C 1.1906(5) 0.3724(5) 0.1338(4) 0.0354(11) Uani 1 1 d . . . . .
H16 H 1.260161 0.378195 0.083212 0.043 Uiso 1 1 calc R U . . .
C17 C 1.0787(5) 0.4843(5) 0.1255(4) 0.0425(13) Uani 1 1 d . . . . .
H17 H 1.071666 0.567159 0.069670 0.051 Uiso 1 1 calc R U . . .
C18 C 0.9772(5) 0.4756(5) 0.1984(4) 0.0361(12) Uani 1 1 d . . . . .
H18 H 0.900369 0.552884 0.192321 0.043 Uiso 1 1 calc R U . . .
C19 C 0.7076(4) 0.4153(4) 0.3114(3) 0.0241(9) Uani 1 1 d . . . . .
C20 C 0.7027(5) 0.4388(5) 0.2038(4) 0.0356(11) Uani 1 1 d . . . . .
H20 H 0.780588 0.419452 0.161948 0.043 Uiso 1 1 calc R U . . .
C21 C 0.5820(6) 0.4911(6) 0.1571(5) 0.0516(15) Uani 1 1 d . . . . .
H21 H 0.578492 0.507155 0.083012 0.062 Uiso 1 1 calc R U . . .
C22 C 0.4680(6) 0.5202(6) 0.2157(5) 0.0535(16) Uani 1 1 d . . . . .
H22 H 0.386528 0.556247 0.182513 0.064 Uiso 1 1 calc R U . . .
C23 C 0.4734(5) 0.4963(6) 0.3228(5) 0.0502(15) Uani 1 1 d . . . . .
H23 H 0.395128 0.515924 0.364154 0.060 Uiso 1 1 calc R U . . .
C24 C 0.5920(5) 0.4439(5) 0.3707(4) 0.0356(11) Uani 1 1 d . . . . .
H24 H 0.594600 0.427109 0.445139 0.043 Uiso 1 1 calc R U . . .
C25 C 0.8391(4) 0.4484(4) 0.4493(3) 0.0210(9) Uani 1 1 d . . . . .
C26 C 0.8859(4) 0.3940(5) 0.5535(3) 0.0265(10) Uani 1 1 d . . . . .
H26 H 0.925916 0.300444 0.589015 0.032 Uiso 1 1 calc R U . . .
C27 C 0.8744(5) 0.4762(5) 0.6061(4) 0.0337(11) Uani 1 1 d . . . . .
H27 H 0.906131 0.438360 0.677327 0.040 Uiso 1 1 calc R U . . .
C28 C 0.8174(5) 0.6115(5) 0.5552(4) 0.0377(12) Uani 1 1 d . . . . .
H28 H 0.808928 0.667272 0.591346 0.045 Uiso 1 1 calc R U . . .
C29 C 0.7721(5) 0.6669(5) 0.4504(4) 0.0382(12) Uani 1 1 d . . . . .
H29 H 0.734694 0.760578 0.414110 0.046 Uiso 1 1 calc R U . . .
C30 C 0.7816(4) 0.5850(4) 0.3990(4) 0.0325(11) Uani 1 1 d . . . . .
H30 H 0.748223 0.623231 0.328360 0.039 Uiso 1 1 calc R U . . .
P1 P 0.86039(10) 0.33429(10) 0.38504(8) 0.0188(2) Uani 1 1 d . . . . .
O1S O 0.6266(3) 0.1845(4) 1.0383(2) 0.0387(9) Uani 1 1 d . . . . .
H1S H 0.701577 0.184783 1.021710 0.058 Uiso 1 1 calc R U . . .
I1 I 0.87809(3) -0.00436(3) 0.39055(2) 0.02220(8) Uani 1 1 d D . . . .
O2S O 0.5582(11) -0.0150(11) 0.4572(9) 0.105(4) Uiso 0.5 1 d D . P A 1
H2S H 0.630097 -0.014431 0.427788 0.158 Uiso 0.5 1 calc DR U P A 1
C2S C 0.4609(14) 0.1148(12) 0.4177(12) 0.088(5) Uiso 0.5 1 d D . P A 1
H2SA H 0.453723 0.161049 0.464545 0.132 Uiso 0.5 1 calc R U P A 1
H2SB H 0.377195 0.109763 0.417123 0.132 Uiso 0.5 1 calc R U P A 1
H2SC H 0.484240 0.163357 0.344043 0.132 Uiso 0.5 1 calc R U P A 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.050(3) . ?
Cu1 P1 2.2362(12) . ?
Cu1 I1 2.6694(6) . ?
Cu1 I1 2.6787(6) 2_756 ?
Cu1 Cu1 2.8926(10) 2_756 ?
N1 C1 1.336(5) . ?
N1 C5 1.342(5) . ?
N2 C6 1.333(5) . ?
N2 N3 1.359(4) . ?
N2 H2 0.8800 . ?
N3 C7 1.327(5) . ?
N4 C6 1.326(5) . ?
N4 C7 1.359(5) . ?
N5 C10 1.336(6) . ?
N5 C11 1.342(5) . ?
C1 C2 1.381(6) . ?
C1 H1 0.9500 . ?
C1S O1S 1.417(5) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2 C3 1.374(6) . ?
C2 H2A 0.9500 . ?
C3 C4 1.381(5) . ?
C3 C6 1.473(5) . ?
C4 C5 1.382(5) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C7 C8 1.472(5) . ?
C8 C9 1.388(5) . ?
C8 C12 1.391(5) . ?
C9 C10 1.384(6) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.379(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.386(6) . ?
C13 C14 1.395(6) . ?
C13 P1 1.832(4) . ?
C14 C15 1.389(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.373(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.381(6) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.379(6) . ?
C19 C24 1.391(6) . ?
C19 P1 1.837(4) . ?
C20 C21 1.394(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.373(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.371(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(6) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.384(6) . ?
C25 C26 1.393(6) . ?
C25 P1 1.829(4) . ?
C26 C27 1.397(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.372(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.393(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.387(6) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
O1S H1S 0.8400 . ?
O2S C2S 1.415(9) . ?
O2S O2S 1.61(2) 2_656 ?
O2S C2S 1.664(17) 2_656 ?
O2S H2S 0.8400 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 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
N1 Cu1 P1 111.88(10) . . ?
N1 Cu1 I1 104.86(9) . . ?
P1 Cu1 I1 107.54(3) . . ?
N1 Cu1 I1 102.72(9) . 2_756 ?
P1 Cu1 I1 114.87(3) . 2_756 ?
I1 Cu1 I1 114.52(2) . 2_756 ?
N1 Cu1 Cu1 116.14(10) . 2_756 ?
P1 Cu1 Cu1 131.89(4) . 2_756 ?
I1 Cu1 Cu1 57.414(18) . 2_756 ?
I1 Cu1 Cu1 57.102(18) 2_756 2_756 ?
C1 N1 C5 116.6(4) . . ?
C1 N1 Cu1 121.1(3) . . ?
C5 N1 Cu1 121.8(3) . . ?
C6 N2 N3 109.9(3) . . ?
C6 N2 H2 125.1 . . ?
N3 N2 H2 125.1 . . ?
C7 N3 N2 102.2(3) . . ?
C6 N4 C7 102.4(3) . . ?
C10 N5 C11 115.7(4) . . ?
N1 C1 C2 123.4(4) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
O1S C1S H1SA 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
O1S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C3 C2 C1 119.6(4) . . ?
C3 C2 H2A 120.2 . . ?
C1 C2 H2A 120.2 . . ?
C2 C3 C4 117.7(4) . . ?
C2 C3 C6 119.5(4) . . ?
C4 C3 C6 122.8(4) . . ?
C3 C4 C5 119.3(4) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 123.3(4) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
N4 C6 N2 110.7(3) . . ?
N4 C6 C3 124.1(4) . . ?
N2 C6 C3 125.2(3) . . ?
N3 C7 N4 114.9(4) . . ?
N3 C7 C8 122.8(4) . . ?
N4 C7 C8 122.3(4) . . ?
C9 C8 C12 118.0(4) . . ?
C9 C8 C7 119.8(4) . . ?
C12 C8 C7 122.1(4) . . ?
C10 C9 C8 117.9(4) . . ?
C10 C9 H9 121.1 . . ?
C8 C9 H9 121.1 . . ?
N5 C10 C9 125.3(4) . . ?
N5 C10 H10 117.4 . . ?
C9 C10 H10 117.4 . . ?
N5 C11 C12 123.8(4) . . ?
N5 C11 H11 118.1 . . ?
C12 C11 H11 118.1 . . ?
C11 C12 C8 119.3(4) . . ?
C11 C12 H12 120.3 . . ?
C8 C12 H12 120.3 . . ?
C18 C13 C14 118.7(4) . . ?
C18 C13 P1 124.5(3) . . ?
C14 C13 P1 116.8(3) . . ?
C15 C14 C13 120.3(4) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C14 120.0(4) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.3(4) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C18 119.9(5) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C13 120.9(5) . . ?
C17 C18 H18 119.6 . . ?
C13 C18 H18 119.6 . . ?
C20 C19 C24 119.1(4) . . ?
C20 C19 P1 123.4(4) . . ?
C24 C19 P1 117.3(3) . . ?
C19 C20 C21 119.2(5) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C22 C21 C20 121.6(5) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C23 C22 C21 119.1(5) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C22 C23 C24 120.3(5) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C19 120.8(5) . . ?
C23 C24 H24 119.6 . . ?
C19 C24 H24 119.6 . . ?
C30 C25 C26 118.8(4) . . ?
C30 C25 P1 123.4(3) . . ?
C26 C25 P1 117.8(3) . . ?
C25 C26 C27 120.4(4) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C28 C27 C26 120.2(4) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 119.8(4) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C30 C29 C28 119.8(4) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C25 C30 C29 120.9(4) . . ?
C25 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C25 P1 C13 104.50(18) . . ?
C25 P1 C19 102.03(19) . . ?
C13 P1 C19 105.15(19) . . ?
C25 P1 Cu1 114.46(14) . . ?
C13 P1 Cu1 115.23(14) . . ?
C19 P1 Cu1 114.05(14) . . ?
C1S O1S H1S 109.5 . . ?
Cu1 I1 Cu1 65.48(2) . 2_756 ?
C2S O2S O2S 66.4(9) . 2_656 ?
C2S O2S C2S 117.6(10) . 2_656 ?
O2S O2S C2S 51.2(6) 2_656 2_656 ?
C2S O2S H2S 109.5 . . ?
O2S O2S H2S 152.2 2_656 . ?
C2S O2S H2S 124.9 2_656 . ?
O2S C2S O2S 62.4(10) . 2_656 ?
O2S C2S H2SA 109.5 . . ?
O2S C2S H2SA 74.1 2_656 . ?
O2S C2S H2SB 109.5 . . ?
O2S C2S H2SB 75.4 2_656 . ?
H2SA C2S H2SB 109.5 . . ?
O2S C2S H2SC 109.5 . . ?
O2S C2S H2SC 171.8 2_656 . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?

_refine_diff_density_max         0.915
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.123


_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_a_a
_database_code_depnum_ccdc_archive 'CCDC 2216207'
loop_
_audit_author_name
_audit_author_address
'Mikhail Kiskin' 'Kurnakov Institute of General and Inorganic Chemistry'
_audit_update_record             
;
2022-10-28 deposited with the CCDC.	2023-01-23 downloaded from the CCDC.
;
_audit_creation_date             2021-01-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H50 Cu2 I2 N8 P2'
_chemical_formula_sum            'C62 H50 Cu2 I2 N8 P2'
_chemical_formula_weight         1349.92
_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'
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                   10.8722(10)
_cell_length_b                   12.3493(10)
_cell_length_c                   12.7434(10)
_cell_angle_alpha                109.563(3)
_cell_angle_beta                 111.852(3)
_cell_angle_gamma                100.786(2)
_cell_volume                     1398.1(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.77
_shelx_estimated_absorpt_T_max   0.798
_shelx_estimated_absorpt_T_min   0.718
_exptl_absorpt_coefficient_mu    1.970
_exptl_absorpt_correction_T_max  0.3812
_exptl_absorpt_correction_T_min  0.2755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prizm
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10949
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.002
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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                5026
_reflns_number_total             5428
_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 1.3 (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         2.774
_refine_diff_density_min         -1.435
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         5428
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0382
_refine_ls_restrained_S_all      1.036
_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)+(0.0760P)²+0.5352P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1074
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0(10)
 1(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C13(H13), C14(H14), C15(H15), C16(H16),
 C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26),
  C27(H27), C28(H28), C29(H29), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35)
;
_atom_sites_solution_hydrogens   mixed
_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
Cu1 Cu 0.58754(4) 0.57697(3) 0.47312(3) 0.01623(11) Uani 1 1 d . . . . .
I1 I 0.31023(2) 0.52976(2) 0.37778(2) 0.01836(10) Uani 1 1 d . . . . .
P1 P 0.70603(8) 0.77942(7) 0.58374(7) 0.01502(17) Uani 1 1 d . . . . .
N1 N 0.6323(3) 0.4990(2) 0.3288(3) 0.0181(5) Uani 1 1 d . . . . .
N8 N 0.7040(3) 0.4264(2) -0.0566(3) 0.0191(5) Uani 1 1 d . . . . .
N9 N 0.7798(3) 0.3928(3) -0.1173(3) 0.0199(6) Uani 1 1 d . . . . .
N11 N 0.8741(3) 0.3682(2) 0.0530(2) 0.0184(5) Uani 1 1 d . . . . .
C2 C 0.5433(3) 0.4669(3) 0.2083(3) 0.0182(6) Uani 1 1 d . . . . .
H2 H 0.4493 0.4655 0.1874 0.022 Uiso 1 1 calc R U . . .
C3 C 0.5807(3) 0.4358(3) 0.1130(3) 0.0184(6) Uani 1 1 d . . . . .
H3 H 0.5137 0.4131 0.0287 0.022 Uiso 1 1 calc R U . . .
C4 C 0.7187(3) 0.4381(3) 0.1425(3) 0.0175(6) Uani 1 1 d . . . . .
C5 C 0.8110(3) 0.4690(3) 0.2668(3) 0.0215(7) Uani 1 1 d . . . . .
H5 H 0.9050 0.4697 0.2899 0.026 Uiso 1 1 calc R U . . .
C6 C 0.7648(3) 0.4986(3) 0.3562(3) 0.0211(7) Uani 1 1 d . . . . .
H6 H 0.8290 0.5197 0.4409 0.025 Uiso 1 1 calc R U . . .
C7 C 0.7645(3) 0.4100(3) 0.0448(3) 0.0173(6) Uani 1 1 d . . . . .
C10 C 0.8805(3) 0.3577(3) -0.0521(3) 0.0159(6) Uani 1 1 d . . . . .
C12 C 0.9786(3) 0.3136(3) -0.0931(3) 0.0178(6) Uani 1 1 d . . . . .
C13 C 0.9705(3) 0.2999(3) -0.2088(3) 0.0227(7) Uani 1 1 d . . . . .
H13 H 0.9017 0.3209 -0.2622 0.027 Uiso 1 1 calc R U . . .
C14 C 1.0630(4) 0.2554(3) -0.2461(3) 0.0295(8) Uani 1 1 d . . . . .
H14 H 1.0576 0.2464 -0.3248 0.035 Uiso 1 1 calc R U . . .
C15 C 1.1628(4) 0.2243(3) -0.1689(4) 0.0335(9) Uani 1 1 d . . . . .
H15 H 1.2251 0.1926 -0.1951 0.040 Uiso 1 1 calc R U . . .
C16 C 1.1720(4) 0.2394(3) -0.0531(4) 0.0320(8) Uani 1 1 d . . . . .
H16 H 1.2418 0.2193 0.0006 0.038 Uiso 1 1 calc R U . . .
C17 C 1.0799(4) 0.2835(3) -0.0150(3) 0.0258(7) Uani 1 1 d . . . . .
H17 H 1.0861 0.2930 0.0641 0.031 Uiso 1 1 calc R U . . .
C18 C 0.6506(3) 0.8678(3) 0.4965(3) 0.0169(6) Uani 1 1 d . . . . .
C19 C 0.5691(3) 0.8036(3) 0.3662(3) 0.0227(7) Uani 1 1 d . . . . .
H19 H 0.5452 0.7170 0.3261 0.027 Uiso 1 1 calc R U . . .
C20 C 0.5221(4) 0.8643(3) 0.2939(3) 0.0257(7) Uani 1 1 d . . . . .
H20 H 0.4667 0.8195 0.2049 0.031 Uiso 1 1 calc R U . . .
C21 C 0.5561(4) 0.9897(3) 0.3517(4) 0.0251(7) Uani 1 1 d . . . . .
H21 H 0.5225 1.0312 0.3026 0.030 Uiso 1 1 calc R U . . .
C22 C 0.6397(3) 1.0561(3) 0.4822(4) 0.0239(7) Uani 1 1 d . . . . .
H22 H 0.6638 1.1427 0.5218 0.029 Uiso 1 1 calc R U . . .
C23 C 0.6873(3) 0.9953(3) 0.5539(3) 0.0209(7) Uani 1 1 d . . . . .
H23 H 0.7453 1.0406 0.6426 0.025 Uiso 1 1 calc R U . . .
C24 C 0.6979(3) 0.8536(3) 0.7294(3) 0.0167(6) Uani 1 1 d . . . . .
C25 C 0.5821(3) 0.7956(3) 0.7394(3) 0.0178(6) Uani 1 1 d . . . . .
H25 H 0.5147 0.7178 0.6736 0.021 Uiso 1 1 calc R U . . .
C26 C 0.5653(3) 0.8515(3) 0.8455(3) 0.0214(7) Uani 1 1 d . . . . .
H26 H 0.4867 0.8113 0.8519 0.026 Uiso 1 1 calc R U . . .
C27 C 0.6621(4) 0.9648(3) 0.9412(3) 0.0260(7) Uani 1 1 d . . . . .
H27 H 0.6491 1.0033 1.0125 0.031 Uiso 1 1 calc R U . . .
C28 C 0.7790(4) 1.0227(3) 0.9330(3) 0.0298(8) Uani 1 1 d . . . . .
H28 H 0.8463 1.1004 0.9992 0.036 Uiso 1 1 calc R U . . .
C29 C 0.7974(3) 0.9671(3) 0.8282(3) 0.0235(7) Uani 1 1 d . . . . .
H29 H 0.8779 1.0063 0.8237 0.028 Uiso 1 1 calc R U . . .
C30 C 0.8949(3) 0.8207(3) 0.6324(3) 0.0179(6) Uani 1 1 d . . . . .
C31 C 0.9608(4) 0.8825(4) 0.5836(4) 0.0272(8) Uani 1 1 d . . . . .
H31 H 0.9084 0.9118 0.5282 0.033 Uiso 1 1 calc R U . . .
C32 C 1.1021(4) 0.9018(4) 0.6147(4) 0.0349(9) Uani 1 1 d . . . . .
H32 H 1.1463 0.9449 0.5814 0.042 Uiso 1 1 calc R U . . .
C33 C 1.1788(4) 0.8584(4) 0.6943(4) 0.0289(8) Uani 1 1 d . . . . .
H33 H 1.2752 0.8706 0.7146 0.035 Uiso 1 1 calc R U . . .
C34 C 1.1151(3) 0.7970(3) 0.7444(3) 0.0234(7) Uani 1 1 d . . . . .
H34 H 1.1678 0.7675 0.7994 0.028 Uiso 1 1 calc R U . . .
C35 C 0.9740(3) 0.7791(3) 0.7139(3) 0.0205(6) Uani 1 1 d . . . . .
H35 H 0.9307 0.7377 0.7490 0.025 Uiso 1 1 calc R U . . .
H9 H 0.770(4) 0.394(3) -0.182(4) 0.021(10) Uiso 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
Cu1 Cu1 2.8627(8) 2_666 ?
Cu1 I1 2.6900(4) 2_666 ?
Cu1 I1 2.6546(5) . ?
Cu1 P1 2.2316(9) . ?
Cu1 N1 2.050(3) . ?
I1 Cu1 2.6900(4) 2_666 ?
P1 C18 1.831(3) . ?
P1 C24 1.819(3) . ?
P1 C30 1.819(3) . ?
N1 C2 1.339(4) . ?
N1 C6 1.351(4) . ?
N8 N9 1.354(4) . ?
N8 C7 1.318(4) . ?
N9 C10 1.349(4) . ?
N9 H9 0.79(4) . ?
N11 C7 1.367(4) . ?
N11 C10 1.332(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.380(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.396(4) . ?
C4 C5 1.389(5) . ?
C4 C7 1.468(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.379(4) . ?
C6 H6 0.9500 . ?
C10 C12 1.466(4) . ?
C12 C13 1.393(5) . ?
C12 C17 1.389(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.381(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(5) . ?
C18 C23 1.396(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.377(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.395(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.399(4) . ?
C24 C29 1.398(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.395(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.380(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.396(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.389(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.389(5) . ?
C30 C35 1.393(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.385(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.384(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.385(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.387(4) . ?
C35 H35 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
I1 Cu1 Cu1 57.018(14) 2_666 2_666 ?
I1 Cu1 Cu1 58.213(14) . 2_666 ?
I1 Cu1 I1 115.231(14) . 2_666 ?
P1 Cu1 Cu1 127.58(3) . 2_666 ?
P1 Cu1 I1 107.95(3) . 2_666 ?
P1 Cu1 I1 110.21(2) . . ?
N1 Cu1 Cu1 119.65(8) . 2_666 ?
N1 Cu1 I1 102.01(7) . 2_666 ?
N1 Cu1 I1 108.82(8) . . ?
N1 Cu1 P1 112.46(8) . . ?
Cu1 I1 Cu1 64.770(14) . 2_666 ?
C18 P1 Cu1 114.11(11) . . ?
C24 P1 Cu1 116.08(11) . . ?
C24 P1 C18 104.73(14) . . ?
C24 P1 C30 104.20(14) . . ?
C30 P1 Cu1 112.85(10) . . ?
C30 P1 C18 103.56(14) . . ?
C2 N1 Cu1 122.5(2) . . ?
C2 N1 C6 117.2(3) . . ?
C6 N1 Cu1 119.3(2) . . ?
C7 N8 N9 102.0(3) . . ?
N8 N9 H9 127(3) . . ?
C10 N9 N8 111.0(3) . . ?
C10 N9 H9 122(3) . . ?
C10 N11 C7 103.0(3) . . ?
N1 C2 H2 118.2 . . ?
N1 C2 C3 123.6(3) . . ?
C3 C2 H2 118.2 . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.8(3) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 C7 120.7(3) . . ?
C5 C4 C3 118.0(3) . . ?
C5 C4 C7 121.3(3) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.3(3) . . ?
C6 C5 H5 120.4 . . ?
N1 C6 C5 123.0(3) . . ?
N1 C6 H6 118.5 . . ?
C5 C6 H6 118.5 . . ?
N8 C7 N11 115.0(3) . . ?
N8 C7 C4 121.7(3) . . ?
N11 C7 C4 123.2(3) . . ?
N9 C10 C12 124.7(3) . . ?
N11 C10 N9 108.9(3) . . ?
N11 C10 C12 126.4(3) . . ?
C13 C12 C10 121.4(3) . . ?
C17 C12 C10 118.8(3) . . ?
C17 C12 C13 119.8(3) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0(3) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.8(3) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.5(3) . . ?
C17 C16 H16 119.8 . . ?
C12 C17 H17 120.1 . . ?
C16 C17 C12 119.7(3) . . ?
C16 C17 H17 120.1 . . ?
C19 C18 P1 117.6(2) . . ?
C19 C18 C23 119.0(3) . . ?
C23 C18 P1 123.4(3) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.8(3) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.8(3) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.2(3) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.8(3) . . ?
C23 C22 H22 120.1 . . ?
C18 C23 H23 119.8 . . ?
C22 C23 C18 120.4(3) . . ?
C22 C23 H23 119.8 . . ?
C25 C24 P1 117.5(2) . . ?
C29 C24 P1 123.4(2) . . ?
C29 C24 C25 119.0(3) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.3(3) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.3(3) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.8(3) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.1(3) . . ?
C29 C28 H28 119.9 . . ?
C24 C29 H29 119.8 . . ?
C28 C29 C24 120.4(3) . . ?
C28 C29 H29 119.8 . . ?
C31 C30 P1 122.9(3) . . ?
C31 C30 C35 118.6(3) . . ?
C35 C30 P1 118.3(2) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.7(3) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0(3) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.1(3) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.6(3) . . ?
C35 C34 H34 120.2 . . ?
C30 C35 H35 119.5 . . ?
C34 C35 C30 120.9(3) . . ?
C34 C35 H35 119.5 . . ?

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 C18 C19 -15.2(3) . . . . ?
Cu1 P1 C18 C23 165.6(2) . . . . ?
Cu1 P1 C24 C25 -23.8(3) . . . . ?
Cu1 P1 C24 C29 159.1(2) . . . . ?
Cu1 P1 C30 C31 111.1(3) . . . . ?
Cu1 P1 C30 C35 -63.1(3) . . . . ?
Cu1 N1 C2 C3 167.6(2) . . . . ?
Cu1 N1 C6 C5 -167.9(3) . . . . ?
P1 C18 C19 C20 179.4(3) . . . . ?
P1 C18 C23 C22 -178.9(2) . . . . ?
P1 C24 C25 C26 -176.1(2) . . . . ?
P1 C24 C29 C28 175.3(3) . . . . ?
P1 C30 C31 C32 -173.9(3) . . . . ?
P1 C30 C35 C34 173.5(3) . . . . ?
N1 C2 C3 C4 -0.4(5) . . . . ?
N8 N9 C10 N11 -0.5(4) . . . . ?
N8 N9 C10 C12 178.7(3) . . . . ?
N9 N8 C7 N11 0.0(4) . . . . ?
N9 N8 C7 C4 178.5(3) . . . . ?
N9 C10 C12 C13 -2.7(5) . . . . ?
N9 C10 C12 C17 178.3(3) . . . . ?
N11 C10 C12 C13 176.3(3) . . . . ?
N11 C10 C12 C17 -2.7(5) . . . . ?
C2 N1 C6 C5 1.1(5) . . . . ?
C2 C3 C4 C5 1.6(4) . . . . ?
C2 C3 C4 C7 -177.8(3) . . . . ?
C3 C4 C5 C6 -1.5(5) . . . . ?
C3 C4 C7 N8 25.7(5) . . . . ?
C3 C4 C7 N11 -156.0(3) . . . . ?
C4 C5 C6 N1 0.1(5) . . . . ?
C5 C4 C7 N8 -153.7(3) . . . . ?
C5 C4 C7 N11 24.7(5) . . . . ?
C6 N1 C2 C3 -1.0(5) . . . . ?
C7 N8 N9 C10 0.2(3) . . . . ?
C7 N11 C10 N9 0.4(3) . . . . ?
C7 N11 C10 C12 -178.7(3) . . . . ?
C7 C4 C5 C6 177.9(3) . . . . ?
C10 N11 C7 N8 -0.3(4) . . . . ?
C10 N11 C7 C4 -178.8(3) . . . . ?
C10 C12 C13 C14 -178.6(3) . . . . ?
C10 C12 C17 C16 178.8(3) . . . . ?
C12 C13 C14 C15 0.3(5) . . . . ?
C13 C12 C17 C16 -0.3(5) . . . . ?
C13 C14 C15 C16 -1.0(6) . . . . ?
C14 C15 C16 C17 1.1(6) . . . . ?
C15 C16 C17 C12 -0.5(5) . . . . ?
C17 C12 C13 C14 0.4(5) . . . . ?
C18 P1 C24 C25 103.0(2) . . . . ?
C18 P1 C24 C29 -74.1(3) . . . . ?
C18 P1 C30 C31 -12.8(3) . . . . ?
C18 P1 C30 C35 173.0(3) . . . . ?
C18 C19 C20 C21 -0.2(5) . . . . ?
C19 C18 C23 C22 1.8(4) . . . . ?
C19 C20 C21 C22 1.2(5) . . . . ?
C20 C21 C22 C23 -0.7(5) . . . . ?
C21 C22 C23 C18 -0.9(4) . . . . ?
C23 C18 C19 C20 -1.3(5) . . . . ?
C24 P1 C18 C19 -143.2(2) . . . . ?
C24 P1 C18 C23 37.6(3) . . . . ?
C24 P1 C30 C31 -122.1(3) . . . . ?
C24 P1 C30 C35 63.7(3) . . . . ?
C24 C25 C26 C27 0.4(5) . . . . ?
C25 C24 C29 C28 -1.8(5) . . . . ?
C25 C26 C27 C28 -1.3(5) . . . . ?
C26 C27 C28 C29 0.6(5) . . . . ?
C27 C28 C29 C24 0.9(5) . . . . ?
C29 C24 C25 C26 1.1(4) . . . . ?
C30 P1 C18 C19 107.9(3) . . . . ?
C30 P1 C18 C23 -71.4(3) . . . . ?
C30 P1 C24 C25 -148.6(2) . . . . ?
C30 P1 C24 C29 34.3(3) . . . . ?
C30 C31 C32 C33 0.6(6) . . . . ?
C31 C30 C35 C34 -0.9(5) . . . . ?
C31 C32 C33 C34 -0.9(6) . . . . ?
C32 C33 C34 C35 0.3(6) . . . . ?
C33 C34 C35 C30 0.7(5) . . . . ?
C35 C30 C31 C32 0.3(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0(10)
2 1(10)

_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_17060_hcr-2
_database_code_depnum_ccdc_archive 'CCDC 2216205'
loop_
_audit_author_name
_audit_author_address
'Mikhail Kiskin' 'Kurnakov Institute of General and Inorganic Chemistry'
_audit_update_record             
;
2022-10-28 deposited with the CCDC.	2023-01-23 downloaded from the CCDC.
;
_audit_creation_date             2020-11-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H24 Cu I N5 P'
_chemical_formula_sum            'C30 H24 Cu I N5 P'
_chemical_formula_weight         675.95
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C33 H26 N5 P I Cu '
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'
P P 0.2955 0.4335 '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                   8.71370(10)
_cell_length_b                   12.3406(2)
_cell_length_c                   13.8265(2)
_cell_angle_alpha                105.3280(10)
_cell_angle_beta                 101.0740(10)
_cell_angle_gamma                104.3550(10)
_cell_volume                     1335.29(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    29738
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      76.2310
_cell_measurement_theta_min      3.4670
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.028
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.71a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prizm
_exptl_crystal_F_000             672
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            51903
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.153
_diffrn_reflns_theta_min         3.448
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  49.00   0.50    0.16    --   46.95 -48.00   2.00  132
  2  ω     40.00  93.00   0.50    0.16    --   46.95-125.00  60.00  106
  3  ω     36.00  71.00   0.50    0.63    --  107.75 -61.00 150.00   70
  4  ω     51.00 105.00   0.50    0.63    --  107.75 -94.00  90.00  108
  5  ω     79.00 111.00   0.50    0.63    --  107.75-125.00 150.00   64
  6  ω     75.00 112.00   0.50    0.63    --  107.75-125.00  90.00   74
  7  ω     81.00 112.00   0.50    0.63    --  107.75-125.00  60.00   62
  8  ω     70.00  95.00   0.50    0.63    --  107.75 -94.00  60.00   50
  9  ω     63.00 110.00   0.50    0.63    --  107.75-125.00   0.00   94
 10  ω     80.00 106.00   0.50    0.63    --  107.75 -77.00 -60.00   52
 11  ω     67.00 111.00   0.50    0.63    --  107.75-125.00-120.00   88
 12  ω     62.00  95.00   0.50    0.16    --   46.95-125.00-180.00   66
 13  ω     43.00  68.00   0.50    0.63    --  107.75 -61.00 -90.00   50
 14  ω     50.00  75.00   0.50    0.63    --  107.75 -77.00 -60.00   50
 15  ω     42.00  68.00   0.50    0.63    --  107.75 -61.00   0.00   52
 16  ω     43.00  69.00   0.50    0.63    --  107.75 -77.00  60.00   52
 17  ω     35.00  96.00   0.50    0.63    --  107.75 -77.00 120.00  122
 18  ω     41.00  76.00   0.50    0.63    --  107.75-125.00 150.00   70
 19  ω     42.00  68.00   0.50    0.63    --  107.75-125.00  90.00   52
 20  ω     41.00 144.00   0.50    0.63    --  107.75   0.00 -30.00  206
 21  ω    148.00 178.00   0.50    0.63    --  107.75   0.00 -30.00   60
 22  ω    146.00 178.00   0.50    0.63    --  107.75  30.00 -90.00   64
 23  ω    150.00 176.00   0.50    0.63    --  107.75  15.00-180.00   52
 24  ω    104.00 143.00   0.50    0.63    --  107.75  30.00 -90.00   78
 25  ω     91.00 165.00   0.50    0.63    --  107.75  61.00   0.00  148
 26  ω    142.00 168.00   0.50    0.63    --  107.75  61.00  90.00   52
 27  ω     94.00 171.00   0.50    0.63    --  107.75  48.00 151.00  154
 28  ω     97.00 127.00   0.50    0.63    --  107.75  61.00  90.00   60
 29  ω     81.00 118.00   0.50    0.16    --   46.95 125.00  90.00   74
 30  ω     77.00 111.00   0.50    0.16    --   46.95 125.00 -30.00   68
 31  ω     76.00 114.00   0.50    0.63    --  107.75 125.00 -90.00   76
 32  ω    134.00 159.00   0.50    0.63    --  107.75 125.00 -90.00   50
 33  ω     95.00 123.00   0.50    0.63    --  107.75  15.00-180.00   56
 34  ω     43.00  81.00   0.50    0.63    --  107.75 -77.00 -90.00   76
 35  ω     36.00 105.00   0.50    0.63    --  107.75 -94.00-120.00  138
 36  ω     37.00  66.00   0.50    0.63    --  107.75 -61.00-180.00   58
 37  ω     37.00  62.00   0.50    0.63    --  107.75 -61.00-120.00   50
 38  ω     36.00  61.00   0.50    0.63    --  107.75-125.00-120.00   50
 39  ω     21.00  47.00   0.50    0.16    --   46.95-125.00-180.00   52
 40  ω    -27.00  25.00   0.50    0.16    --   46.95 -19.00-150.00  104
 41  ω    -60.00 -34.00   0.50    0.16    --  -46.95 -48.00   2.00   52
 42  ω    -46.00 -21.00   0.50    0.16    --  -46.95  48.00 151.00   50
 43  ω     34.00 117.00   0.50    0.16    --   46.95  48.00 151.00  166
 44  ω    -12.00  23.00   0.50    0.16    --  -46.95  48.00 151.00   70
 45  ω    -72.00 -33.00   0.50    0.63    -- -106.00 125.00 120.00   78
 46  ω   -100.00 -74.00   0.50    0.63    -- -106.00 125.00 120.00   52
 47  ω   -109.00 -83.00   0.50    0.63    -- -106.00 115.00  97.43   52
 48  ω   -105.00 -42.00   0.50    0.63    -- -106.00 125.00   0.00  126
 49  ω    -62.00 -33.00   0.50    0.63    -- -106.00 109.00 -43.48   58
 50  ω    -63.00 -33.00   0.50    0.63    -- -106.00  77.00 -30.00   60
 51  ω   -101.00 -76.00   0.50    0.63    -- -106.00  77.00 -30.00   50
 52  ω   -108.00 -78.00   0.50    0.63    -- -106.00 109.00 -43.48   60
 53  ω   -108.00 -72.00   0.50    0.63    -- -106.00 112.00-130.03   72
 54  ω   -109.00 -56.00   0.50    0.63    -- -106.00 115.00-163.36  106
 55  ω   -132.00-103.00   0.50    0.63    -- -106.00 -48.00   2.00   58
 56  ω   -109.00 -66.00   0.50    0.16    --  -46.95 -48.00   2.00   86
 57  ω   -168.00 -90.00   0.50    0.63    -- -106.00 -61.00  90.00  156
 58  ω   -132.00-107.00   0.50    0.63    -- -106.00 154.00 130.15   50
 59  ω    -52.00 -11.00   0.50    0.16    --  -46.95  48.00 151.00   82
 60  ω    -15.00  26.00   0.50    0.16    --   18.00  98.00 162.72   82
 61  ω    -33.00  -7.00   0.50    0.16    --  -34.00 -85.00-170.70   52
 62  ω     12.00  37.00   0.50    0.16    --   42.00  92.00  -3.27   50
 63  ω     13.00  38.00   0.50    0.16    --   42.00  90.00 107.05   50
 64  ω     36.00  61.00   0.50    0.16    --   46.95  37.00 -60.00   50
 65  ω     36.00  73.00   0.50    0.16    --   46.95  37.00  60.00   74
 66  ω     25.00  51.00   0.50    0.16    --   46.95  77.00-180.00   52
 67  ω     24.00  50.00   0.50    0.16    --   46.95  77.00-120.00   52
 68  ω     48.00  93.00   0.50    0.16    --   46.95  19.00   0.00   90
 69  ω     53.00  79.00   0.50    0.16    --   46.95  19.00 -90.00   52
 70  ω     26.00  52.00   0.50    0.16    --   50.00  79.00  74.87   52
 71  ω     27.00  53.00   0.50    0.16    --   50.00  79.00-106.40   52
 72  ω     31.00  63.00   0.50    0.16    --   54.00  78.00 -77.85   64
 73  ω     70.00  96.00   0.50    0.16    --   54.00  76.00 121.55   52
 74  ω     33.00  59.00   0.50    0.16    --   54.00  76.00 121.55   52
 75  ω     32.00  57.00   0.50    0.16    --   54.00  76.00 -27.89   50
 76  ω     37.00  63.00   0.50    0.16    --   58.00  73.00  33.44   52
 77  ω     34.00  64.00   0.50    0.16    --   58.00  79.00 166.71   60
 78  ω     37.00  73.00   0.50    0.16    --   58.00  75.00 103.51   72
 79  ω     90.00 116.00   0.50    0.16    --   58.00  79.00 166.71   52
 80  ω     41.00  66.00   0.50    0.16    --   62.00  74.00-110.87   50
 81  ω     39.00  64.00   0.50    0.16    --   62.00  77.00 133.55   50
 82  ω     38.00  64.00   0.50    0.16    --   62.00  80.00 -34.39   52
 83  ω     39.00  65.00   0.50    0.16    --   62.00  79.00 -98.03   52
 84  ω     96.00 122.00   0.50    0.16    --   62.00  77.00 133.55   52
 85  ω     38.00  64.00   0.50    0.16    --   62.00  79.00  48.31   52
 86  ω     45.00  70.00   0.50    0.16    --   66.00  72.00 138.21   50
 87  ω     43.00  68.00   0.50    0.16    --   66.00  78.00  68.08   50
 88  ω    -76.00 -51.00   0.50    0.16    --  -70.00 -67.00  85.82   50
 89  ω    -71.00 -46.00   0.50    0.16    --  -70.00 -79.00  -7.58   50
 90  ω   -130.00-104.00   0.50    0.16    --  -70.00 -72.00  48.68   52
 91  ω    -74.00 -49.00   0.50    0.16    --  -70.00 -72.00  48.68   50
 92  ω    -79.00 -53.00   0.50    0.16    --  -70.00 -67.00  68.16   52
 93  ω    -86.00 -54.00   0.50    0.16    --  -70.00 -64.00 -96.64   64
 94  ω     49.00  75.00   0.50    0.16    --   70.00  75.00-163.71   52
 95  ω     48.00  74.00   0.50    0.16    --   70.00  76.00 -23.07   52
 96  ω     49.00  75.00   0.50    0.16    --   70.00  76.00 -40.28   52
 97  ω     47.00  76.00   0.50    0.16    --   70.00  77.00 173.50   58
 98  ω     47.00  72.00   0.50    0.16    --   70.00  77.00-150.23   50
 99  ω    -76.00 -50.00   0.50    0.16    --  -74.00 -79.00-164.94   52
100  ω    -80.00 -55.00   0.50    0.16    --  -74.00 -67.00-116.60   50
101  ω    -79.00 -54.00   0.50    0.16    --  -74.00 -71.00-141.96   50
102  ω    -87.00 -61.00   0.50    0.63    --  -78.00 -64.00  89.43   52
103  ω    -85.00 -59.00   0.50    0.63    --  -78.00 -71.00 -32.75   52
104  ω    -83.00 -57.00   0.50    0.63    --  -78.00 -73.00 137.92   52
105  ω    -83.00 -57.00   0.50    0.63    --  -78.00 -72.00 -13.69   52
106  ω    -87.00 -61.00   0.50    0.63    --  -82.00 -73.00 -81.44   52
107  ω    -87.00 -61.00   0.50    0.63    --  -82.00 -74.00  42.15   52
108  ω    -87.00 -61.00   0.50    0.63    --  -82.00 -72.00 175.55   52
109  ω    -90.00 -65.00   0.50    0.63    --  -82.00 -63.00-163.18   50
110  ω    -85.00 -60.00   0.50    0.63    --  -82.00 -75.00  31.05   50
111  ω    -87.00 -61.00   0.50    0.63    --  -82.00 -74.00-118.44   52
112  ω    -92.00 -66.00   0.50    0.63    --  -86.00 -73.00 -50.44   52
113  ω    -91.00 -66.00   0.50    0.63    --  -86.00 -73.00-159.01   50
114  ω    -93.00 -68.00   0.50    0.63    --  -86.00 -64.00  67.68   50
115  ω    -98.00 -72.00   0.50    0.63    --  -90.00 -64.00 153.60   52
116  ω    -99.00 -74.00   0.50    0.63    --  -90.00 -61.00 111.59   50
117  ω    -95.00 -69.00   0.50    0.63    --  -90.00 -72.00-123.15   52
118  ω    -93.00 -68.00   0.50    0.63    --  -90.00 -74.00 122.92   50
119  ω    -94.00 -68.00   0.50    0.63    --  -90.00 -74.00  -3.67   52
120  ω    -94.00 -69.00   0.50    0.63    --  -90.00 -72.00  98.63   50
121  ω   -101.00 -75.00   0.50    0.63    --  -94.00 -69.00  24.68   52
122  ω    -96.00 -70.00   0.50    0.63    --  -94.00 -80.00  83.68   52
123  ω    -97.00 -71.00   0.50    0.63    --  -94.00 -76.00 118.12   52
124  ω   -103.00 -78.00   0.50    0.63    --  -94.00 -63.00 149.81   50
125  ω   -100.00 -74.00   0.50    0.63    --  -94.00 -71.00 145.34   52
126  ω   -110.00 -74.00   0.50    0.63    --  -98.00 -79.00 -11.13   72
127  ω   -107.00 -81.00   0.50    0.63    --  -98.00 -66.00-135.25   52
128  ω   -103.00 -77.00   0.50    0.63    --  -98.00 -77.00 -73.53   52
129  ω   -101.00 -75.00   0.50    0.63    --  -98.00 -77.00  97.99   52
130  ω   -102.00 -76.00   0.50    0.63    --  -98.00 -78.00  31.16   52
131  ω   -104.00 -78.00   0.50    0.63    -- -102.00 -80.00 -36.63   52
132  ω   -124.00 -78.00   0.50    0.63    -- -102.00 -79.00-133.98   92
133  ω   -112.00 -83.00   0.50    0.63    -- -106.00 -79.00 -15.66   58
134  ω    -61.00 -35.00   0.50    0.63    -- -106.00 125.00  90.00   52
135  ω   -107.00 -81.00   0.50    0.63    -- -106.00 125.00  90.00   52
136  ω   -118.00 -84.00   0.50    0.63    -- -106.00 -74.00  51.77   68
137  ω   -139.00 -82.00   0.50    0.63    -- -106.00 -80.00  30.77  114
138  ω   -108.00 -83.00   0.50    0.63    -- -106.00 -76.00 -85.34   50
139  ω   -164.00-136.00   0.50    0.63    -- -106.00 -74.00  51.77   56
140  ω   -175.00-134.00   0.50    0.63    -- -106.00 -79.00 -15.66   82
141  ω   -168.00 -85.00   0.50    0.63    -- -106.00 -77.00 120.00  166
142  ω   -176.00 -86.00   0.50    0.63    -- -106.00 -71.00-120.16  180
143  ω   -118.00 -86.00   0.50    0.63    -- -106.00 -70.00-164.32   64
144  ω   -161.00-135.00   0.50    0.63    -- -106.00 -61.00-180.00   52
145  ω   -159.00-129.00   0.50    0.63    -- -106.00 -70.00-164.32   60
146  ω   -150.00 -86.00   0.50    0.63    -- -106.00 -71.00  69.15  128
147  ω   -107.00 -82.00   0.50    0.63    -- -106.00 -80.00 -74.91   50
148  ω   -121.00 -83.00   0.50    0.63    -- -106.00 -94.00-150.00   76
149  ω   -176.00-136.00   0.50    0.63    -- -106.00 -94.00-150.00   80
150  ω   -161.00 -80.00   0.50    0.63    -- -106.00 -84.00 134.27  162
151  ω   -112.00 -87.00   0.50    0.63    -- -106.00 -74.00 -42.99   50
152  ω   -120.00 -82.00   0.50    0.63    -- -106.00 -80.00-143.12   76
153  ω   -118.00 -88.00   0.50    0.63    -- -106.00 -65.00 -80.63   60
154  ω   -174.00-134.00   0.50    0.63    -- -106.00 -74.00 -42.99   80
155  ω   -163.00-137.00   0.50    0.63    -- -106.00 -65.00 -80.63   52
156  ω   -130.00 -82.00   0.50    0.63    -- -106.00 -81.00   8.89   96
157  ω   -133.00 -84.00   0.50    0.63    -- -106.00 -75.00 162.42   98
158  ω   -157.00-131.00   0.50    0.63    -- -106.00 -81.00   8.89   52
159  ω    -71.00 -46.00   0.50    0.63    -- -106.00  61.00  30.00   50
160  ω   -105.00 -80.00   0.50    0.63    -- -106.00 -84.00  78.29   50
161  ω   -119.00 -85.00   0.50    0.63    -- -106.00 -72.00-105.94   68
162  ω   -108.00 -83.00   0.50    0.63    -- -106.00 -77.00 -60.00   50
163  ω   -106.00 -81.00   0.50    0.63    -- -106.00 -82.00 110.69   50
164  ω   -106.00 -81.00   0.50    0.63    -- -106.00 -82.00 144.41   50
165  ω   -156.00-116.00   0.50    0.63    -- -106.00 -82.00 144.41   80
166  ω   -111.00 -86.00   0.50    0.63    -- -106.00 -69.00 143.17   50
167  ω   -171.00-133.00   0.50    0.63    -- -106.00 -72.00-105.94   76
168  ω   -107.00 -82.00   0.50    0.63    -- -106.00 -79.00  89.62   50
169  ω   -165.00-139.00   0.50    0.63    -- -106.00 -79.00  89.62   52
170  ω   -107.00 -82.00   0.50    0.63    -- -106.00 -80.00  27.44   50
171  ω   -163.00-137.00   0.50    0.63    -- -106.00 -80.00  27.44   52
172  ω   -169.00-144.00   0.50    0.63    -- -106.00 -77.00 -60.00   50
173  ω     39.00  67.00   0.50    0.63    --  107.75 -61.00  90.00   56
174  ω    121.00 146.00   0.50    0.63    --  107.75  61.00-180.00   50
175  ω     91.00 117.00   0.50    0.63    --  107.75  61.00-180.00   52
176  ω     36.00  62.00   0.50    0.63    --  107.75-125.00   0.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1618067000
_diffrn_orient_matrix_UB_12      0.0973134000
_diffrn_orient_matrix_UB_13      0.0165777000
_diffrn_orient_matrix_UB_21      0.0949218000
_diffrn_orient_matrix_UB_22      -0.0558974000
_diffrn_orient_matrix_UB_23      0.0680877000
_diffrn_orient_matrix_UB_31      0.0292215000
_diffrn_orient_matrix_UB_32      -0.0775520000
_diffrn_orient_matrix_UB_33      -0.0976472000
_diffrn_oxdiff_digest_frames     
;
0197a21403af66cf5395c6843aadcf0ace116864bb9
;
_diffrn_oxdiff_digest_hkl        
;
014f2f0ebdde7de1e168b0613aef7504b3a67f
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5445
_reflns_number_total             5566
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.267
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5566
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0320
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0583P)²+0.9132P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0882
_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:
 N5(H005), C00D(H00D), C00E(H00E), C00H(H00H), C00I(H00I), C00J(H00J),
 C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q),
 C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W),
 C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012)
;
_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 0.34932(2) 0.11149(2) 0.54188(2) 0.02114(8) Uani 1 1 d . . . . .
Cu1 Cu 0.62132(5) 0.10366(3) 0.48719(3) 0.01973(10) Uani 1 1 d . . . . .
P1 P 0.63232(8) 0.16933(6) 0.35199(5) 0.01786(14) Uani 1 1 d . . . . .
N4 N 0.7615(3) 0.49429(19) 0.85223(17) 0.0177(4) Uani 1 1 d . . . . .
N5 N 1.0288(3) 0.57055(19) 0.91952(17) 0.0185(4) Uani 1 1 d . . . . .
H005 H 1.1321 0.5800 0.9276 0.022 Uiso 1 1 calc R . . . .
N6 N 0.3958(3) 0.6229(2) 0.96497(18) 0.0212(4) Uani 1 1 d . . . . .
N7 N 0.9655(3) 0.64236(19) 0.98170(17) 0.0190(4) Uani 1 1 d . . . . .
N8 N 0.8130(3) 0.2110(2) 0.61745(18) 0.0197(4) Uani 1 1 d . . . . .
C009 C 0.9061(3) 0.4823(2) 0.8434(2) 0.0174(5) Uani 1 1 d . . . . .
C00A C 0.8038(3) 0.5928(2) 0.9375(2) 0.0177(5) Uani 1 1 d . . . . .
C00B C 0.6817(3) 0.6398(2) 0.9793(2) 0.0184(5) Uani 1 1 d . . . . .
C00C C 0.9325(3) 0.3892(2) 0.7650(2) 0.0189(5) Uani 1 1 d . . . . .
C00D C 0.7978(3) 0.3000(2) 0.6902(2) 0.0192(5) Uani 1 1 d . . . . .
H00D H 0.6925 0.3028 0.6912 0.023 Uiso 1 1 calc R . . . .
C00E C 0.4444(4) 0.7126(3) 1.0553(2) 0.0250(6) Uani 1 1 d . . . . .
H00E H 0.3641 0.7365 1.0827 0.030 Uiso 1 1 calc R . . . .
C00F C 0.6344(3) 0.3231(2) 0.3796(2) 0.0202(5) Uani 1 1 d . . . . .
C00G C 0.4690(3) 0.0810(2) 0.2319(2) 0.0205(5) Uani 1 1 d . . . . .
C00H C 0.7613(3) 0.4063(3) 0.4652(2) 0.0245(6) Uani 1 1 d . . . . .
H00H H 0.8398 0.3819 0.5019 0.029 Uiso 1 1 calc R . . . .
C00I C 0.5134(3) 0.5876(2) 0.9289(2) 0.0190(5) Uani 1 1 d . . . . .
H00I H 0.4813 0.5248 0.8667 0.023 Uiso 1 1 calc R . . . .
C00J C 0.9653(3) 0.2057(2) 0.6174(2) 0.0227(5) Uani 1 1 d . . . . .
H00J H 0.9763 0.1422 0.5683 0.027 Uiso 1 1 calc R . . . .
C00K C 0.8157(3) 0.1705(2) 0.3060(2) 0.0199(5) Uani 1 1 d . . . . .
C00L C 0.8909(4) 0.2550(3) 0.2652(2) 0.0250(6) Uani 1 1 d . . . . .
H00L H 0.8510 0.3178 0.2629 0.030 Uiso 1 1 calc R . . . .
C00M C 1.0844(4) 0.1512(3) 0.2298(2) 0.0262(6) Uani 1 1 d . . . . .
H00M H 1.1724 0.1437 0.2026 0.031 Uiso 1 1 calc R . . . .
C00N C 0.5171(4) 0.3606(3) 0.3268(2) 0.0250(6) Uani 1 1 d . . . . .
H00N H 0.4321 0.3061 0.2703 0.030 Uiso 1 1 calc R . . . .
C00O C 1.0252(4) 0.2448(3) 0.2280(2) 0.0262(6) Uani 1 1 d . . . . .
H00O H 1.0761 0.3016 0.2015 0.031 Uiso 1 1 calc R . . . .
C00P C 0.3539(3) -0.0181(2) 0.2354(2) 0.0230(5) Uani 1 1 d . . . . .
H00P H 0.3601 -0.0347 0.2976 0.028 Uiso 1 1 calc R . . . .
C00Q C 0.7286(4) 0.7354(3) 1.0707(2) 0.0267(6) Uani 1 1 d . . . . .
H00Q H 0.8395 0.7746 1.1053 0.032 Uiso 1 1 calc R . . . .
C00R C 0.7701(4) 0.5241(3) 0.4952(2) 0.0299(6) Uani 1 1 d . . . . .
H00R H 0.8558 0.5791 0.5511 0.036 Uiso 1 1 calc R . . . .
C00S C 0.4594(4) 0.1038(3) 0.1374(2) 0.0257(6) Uani 1 1 d . . . . .
H00S H 0.5366 0.1691 0.1342 0.031 Uiso 1 1 calc R . . . .
C00T C 1.0890(3) 0.3839(3) 0.7616(2) 0.0272(6) Uani 1 1 d . . . . .
H00T H 1.1816 0.4427 0.8093 0.033 Uiso 1 1 calc R . . . .
C00U C 0.2295(3) -0.0925(3) 0.1455(2) 0.0254(6) Uani 1 1 d . . . . .
H00U H 0.1533 -0.1587 0.1480 0.030 Uiso 1 1 calc R . . . .
C00V C 1.1069(3) 0.2911(3) 0.6875(3) 0.0301(6) Uani 1 1 d . . . . .
H00V H 1.2108 0.2861 0.6848 0.036 Uiso 1 1 calc R . . . .
C00W C 0.2187(4) -0.0682(3) 0.0526(2) 0.0291(6) Uani 1 1 d . . . . .
H00W H 0.1342 -0.1170 -0.0067 0.035 Uiso 1 1 calc R . . . .
C00X C 0.6081(4) 0.7714(3) 1.1097(3) 0.0307(6) Uani 1 1 d . . . . .
H00X H 0.6367 0.8341 1.1716 0.037 Uiso 1 1 calc R . . . .
C00Y C 0.5253(4) 0.4798(3) 0.3577(3) 0.0288(6) Uani 1 1 d . . . . .
H00Y H 0.4463 0.5043 0.3216 0.035 Uiso 1 1 calc R . . . .
C00Z C 0.6507(4) 0.5610(3) 0.4417(3) 0.0309(6) Uani 1 1 d . . . . .
H00Z H 0.6558 0.6401 0.4628 0.037 Uiso 1 1 calc R . . . .
C010 C 0.3348(4) 0.0293(3) 0.0483(2) 0.0298(6) Uani 1 1 d . . . . .
H010 H 0.3292 0.0447 -0.0143 0.036 Uiso 1 1 calc R . . . .
C011 C 1.0123(4) 0.0683(3) 0.2721(3) 0.0313(6) Uani 1 1 d . . . . .
H011 H 1.0535 0.0062 0.2749 0.038 Uiso 1 1 calc R . . . .
C012 C 0.8793(4) 0.0782(3) 0.3101(2) 0.0267(6) Uani 1 1 d . . . . .
H012 H 0.8316 0.0226 0.3387 0.032 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.6386(4) . ?
I1 Cu1 2.6625(4) 2_656 ?
Cu1 I1 2.6624(4) 2_656 ?
Cu1 Cu1 3.0374(8) 2_656 ?
Cu1 P1 2.2342(7) . ?
Cu1 N8 2.067(2) . ?
P1 C00F 1.828(3) . ?
P1 C00G 1.827(3) . ?
P1 C00K 1.828(3) . ?
N4 C009 1.330(3) . ?
N4 C00A 1.363(3) . ?
N5 H005 0.8600 . ?
N5 N7 1.360(3) . ?
N5 C009 1.349(3) . ?
N6 C00E 1.342(4) . ?
N6 C00I 1.339(4) . ?
N7 C00A 1.333(3) . ?
N8 C00D 1.331(4) . ?
N8 C00J 1.345(4) . ?
C009 C00C 1.455(4) . ?
C00A C00B 1.473(4) . ?
C00B C00I 1.397(4) . ?
C00B C00Q 1.389(4) . ?
C00C C00D 1.396(4) . ?
C00C C00T 1.390(4) . ?
C00D H00D 0.9300 . ?
C00E H00E 0.9300 . ?
C00E C00X 1.383(4) . ?
C00F C00H 1.404(4) . ?
C00F C00N 1.385(4) . ?
C00G C00P 1.395(4) . ?
C00G C00S 1.398(4) . ?
C00H H00H 0.9300 . ?
C00H C00R 1.381(4) . ?
C00I H00I 0.9300 . ?
C00J H00J 0.9300 . ?
C00J C00V 1.389(4) . ?
C00K C00L 1.397(4) . ?
C00K C012 1.394(4) . ?
C00L H00L 0.9300 . ?
C00L C00O 1.386(4) . ?
C00M H00M 0.9300 . ?
C00M C00O 1.381(4) . ?
C00M C011 1.387(4) . ?
C00N H00N 0.9300 . ?
C00N C00Y 1.398(4) . ?
C00O H00O 0.9300 . ?
C00P H00P 0.9300 . ?
C00P C00U 1.395(4) . ?
C00Q H00Q 0.9300 . ?
C00Q C00X 1.383(4) . ?
C00R H00R 0.9300 . ?
C00R C00Z 1.397(5) . ?
C00S H00S 0.9300 . ?
C00S C010 1.390(4) . ?
C00T H00T 0.9300 . ?
C00T C00V 1.384(4) . ?
C00U H00U 0.9300 . ?
C00U C00W 1.385(5) . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00W C010 1.390(5) . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Y C00Z 1.379(5) . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C011 C012 1.379(4) . ?
C012 H012 0.9300 . ?

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 69.915(14) . 2_656 ?
I1 Cu1 I1 110.085(14) . 2_656 ?
I1 Cu1 Cu1 54.674(12) 2_656 2_656 ?
I1 Cu1 Cu1 55.411(13) . 2_656 ?
P1 Cu1 I1 110.53(2) . . ?
P1 Cu1 I1 114.75(2) . 2_656 ?
P1 Cu1 Cu1 132.20(3) . 2_656 ?
N8 Cu1 I1 104.24(6) . 2_656 ?
N8 Cu1 I1 105.57(7) . . ?
N8 Cu1 Cu1 116.66(7) . 2_656 ?
N8 Cu1 P1 111.12(7) . . ?
C00F P1 Cu1 113.56(9) . . ?
C00G P1 Cu1 115.14(9) . . ?
C00G P1 C00F 107.40(12) . . ?
C00G P1 C00K 101.01(12) . . ?
C00K P1 Cu1 115.55(9) . . ?
C00K P1 C00F 102.72(12) . . ?
C009 N4 C00A 103.3(2) . . ?
N7 N5 H005 124.9 . . ?
C009 N5 H005 124.9 . . ?
C009 N5 N7 110.3(2) . . ?
C00I N6 C00E 117.3(2) . . ?
C00A N7 N5 102.3(2) . . ?
C00D N8 Cu1 122.57(18) . . ?
C00D N8 C00J 118.3(2) . . ?
C00J N8 Cu1 117.68(18) . . ?
N4 C009 N5 109.6(2) . . ?
N4 C009 C00C 126.4(2) . . ?
N5 C009 C00C 124.0(2) . . ?
N4 C00A C00B 123.1(2) . . ?
N7 C00A N4 114.5(2) . . ?
N7 C00A C00B 122.4(2) . . ?
C00I C00B C00A 120.7(2) . . ?
C00Q C00B C00A 121.6(2) . . ?
C00Q C00B C00I 117.7(3) . . ?
C00D C00C C009 120.0(2) . . ?
C00T C00C C009 122.4(2) . . ?
C00T C00C C00D 117.6(3) . . ?
N8 C00D C00C 123.2(2) . . ?
N8 C00D H00D 118.4 . . ?
C00C C00D H00D 118.4 . . ?
N6 C00E H00E 118.4 . . ?
N6 C00E C00X 123.2(3) . . ?
C00X C00E H00E 118.4 . . ?
C00H C00F P1 115.7(2) . . ?
C00N C00F P1 125.2(2) . . ?
C00N C00F C00H 119.0(3) . . ?
C00P C00G P1 116.8(2) . . ?
C00P C00G C00S 119.3(3) . . ?
C00S C00G P1 123.8(2) . . ?
C00F C00H H00H 119.8 . . ?
C00R C00H C00F 120.3(3) . . ?
C00R C00H H00H 119.8 . . ?
N6 C00I C00B 123.6(3) . . ?
N6 C00I H00I 118.2 . . ?
C00B C00I H00I 118.2 . . ?
N8 C00J H00J 118.6 . . ?
N8 C00J C00V 122.7(3) . . ?
C00V C00J H00J 118.6 . . ?
C00L C00K P1 124.2(2) . . ?
C012 C00K P1 116.6(2) . . ?
C012 C00K C00L 119.2(3) . . ?
C00K C00L H00L 120.2 . . ?
C00O C00L C00K 119.7(3) . . ?
C00O C00L H00L 120.2 . . ?
C00O C00M H00M 120.1 . . ?
C00O C00M C011 119.9(3) . . ?
C011 C00M H00M 120.1 . . ?
C00F C00N H00N 119.7 . . ?
C00F C00N C00Y 120.6(3) . . ?
C00Y C00N H00N 119.7 . . ?
C00L C00O H00O 119.7 . . ?
C00M C00O C00L 120.7(3) . . ?
C00M C00O H00O 119.7 . . ?
C00G C00P H00P 120.0 . . ?
C00U C00P C00G 120.0(3) . . ?
C00U C00P H00P 120.0 . . ?
C00B C00Q H00Q 120.4 . . ?
C00X C00Q C00B 119.1(3) . . ?
C00X C00Q H00Q 120.4 . . ?
C00H C00R H00R 119.9 . . ?
C00H C00R C00Z 120.2(3) . . ?
C00Z C00R H00R 119.9 . . ?
C00G C00S H00S 119.9 . . ?
C010 C00S C00G 120.2(3) . . ?
C010 C00S H00S 119.9 . . ?
C00C C00T H00T 120.0 . . ?
C00V C00T C00C 120.0(3) . . ?
C00V C00T H00T 120.0 . . ?
C00P C00U H00U 119.8 . . ?
C00W C00U C00P 120.4(3) . . ?
C00W C00U H00U 119.8 . . ?
C00J C00V H00V 120.9 . . ?
C00T C00V C00J 118.1(3) . . ?
C00T C00V H00V 120.9 . . ?
C00U C00W H00W 120.1 . . ?
C00U C00W C010 119.8(3) . . ?
C010 C00W H00W 120.1 . . ?
C00E C00X H00X 120.5 . . ?
C00Q C00X C00E 119.0(3) . . ?
C00Q C00X H00X 120.5 . . ?
C00N C00Y H00Y 120.1 . . ?
C00Z C00Y C00N 119.9(3) . . ?
C00Z C00Y H00Y 120.1 . . ?
C00R C00Z H00Z 120.0 . . ?
C00Y C00Z C00R 120.0(3) . . ?
C00Y C00Z H00Z 120.0 . . ?
C00S C010 H010 119.9 . . ?
C00W C010 C00S 120.2(3) . . ?
C00W C010 H010 119.9 . . ?
C00M C011 H011 120.1 . . ?
C012 C011 C00M 119.9(3) . . ?
C012 C011 H011 120.1 . . ?
C00K C012 H012 119.7 . . ?
C011 C012 C00K 120.7(3) . . ?
C011 C012 H012 119.7 . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.627
_oxdiff_exptl_absorpt_empirical_full_min 0.497
_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_cup
_database_code_depnum_ccdc_archive 'CCDC 2216204'
loop_
_audit_author_name
_audit_author_address
'Mikhail Kiskin' 'Kurnakov Institute of General and Inorganic Chemistry'
_audit_update_record             
;
2022-10-28 deposited with the CCDC.	2023-01-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H50 Cl6 Cu2 I2 N10 P2'
_chemical_formula_weight         1590.64

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   27.091(4)
_cell_length_b                   8.3928(14)
_cell_length_c                   28.914(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.454(5)
_cell_angle_gamma                90
_cell_volume                     6365.9(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3054
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      30.22

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_F_000             3152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    1.989
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5545
_exptl_absorpt_correction_T_max  0.7461
_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      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25120
_diffrn_reflns_av_unetI/netI     0.1256
_diffrn_reflns_av_R_equivalents  0.1259
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.378
_diffrn_reflns_theta_max         26.372
_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             6517
_reflns_number_gt                4294
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1090P)²+3.5100P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6517
_refine_ls_number_parameters     382
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1311
_refine_ls_R_factor_gt           0.0878
_refine_ls_wR_factor_ref         0.2193
_refine_ls_wR_factor_gt          0.1960
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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
Cu1 Cu 0.54383(4) 0.95714(14) 0.53582(4) 0.0251(3) Uani 1 1 d . . . . .
N1 N 0.5333(3) 0.8173(10) 0.5915(3) 0.0287(19) Uani 1 1 d . . . . .
N2 N 0.5557(3) 0.4064(9) 0.7293(3) 0.0242(18) Uani 1 1 d . . . . .
N3 N 0.5739(3) 0.5320(9) 0.8013(3) 0.0284(19) Uani 1 1 d . . . . .
N4 N 0.5643(3) 0.6374(9) 0.7646(3) 0.0280(19) Uani 1 1 d . . . . .
H4 H 0.569(4) 0.745(12) 0.774(4) 0.034 Uiso 1 1 d . U . . .
N5 N 0.5732(4) -0.0433(10) 0.7956(3) 0.035(2) Uani 1 1 d . . . . .
C1 C 0.5389(4) 0.6595(11) 0.5933(3) 0.026(2) Uani 1 1 d . . . . .
H1 H 0.539703 0.605220 0.564656 0.031 Uiso 1 1 calc R U . . .
C1S C 0.7164(6) 0.810(2) 0.7790(6) 0.088(6) Uani 1 1 d . . . . .
H1S H 0.754085 0.795878 0.784721 0.105 Uiso 1 1 calc R U . . .
C2 C 0.5435(4) 0.5702(11) 0.6342(3) 0.025(2) Uani 1 1 d . . . . .
H2 H 0.546224 0.457480 0.633307 0.029 Uiso 1 1 calc R U . . .
C3 C 0.5441(4) 0.6487(12) 0.6770(3) 0.027(2) Uani 1 1 d . . . . .
C4 C 0.5347(4) 0.8116(11) 0.6747(4) 0.031(2) Uani 1 1 d . . . . .
H4A H 0.531517 0.867342 0.702343 0.037 Uiso 1 1 calc R U . . .
C5 C 0.5300(4) 0.8928(11) 0.6323(3) 0.025(2) Uani 1 1 d . . . . .
H5 H 0.524336 1.004533 0.631565 0.031 Uiso 1 1 calc R U . . .
C6 C 0.5542(3) 0.5640(11) 0.7226(3) 0.024(2) Uani 1 1 d . . . . .
C7 C 0.5686(3) 0.3939(11) 0.7786(3) 0.025(2) Uani 1 1 d . . . . .
C8 C 0.5755(4) 0.2385(11) 0.8026(4) 0.024(2) Uani 1 1 d . . . . .
C9 C 0.5675(4) 0.1001(11) 0.7760(4) 0.034(2) Uani 1 1 d . . . . .
H9 H 0.557500 0.108119 0.742152 0.041 Uiso 1 1 calc R U . . .
C10 C 0.5866(4) -0.0538(12) 0.8430(4) 0.035(3) Uani 1 1 d . . . . .
H10 H 0.590218 -0.156853 0.856998 0.043 Uiso 1 1 calc R U . . .
C11 C 0.5954(4) 0.0751(12) 0.8724(3) 0.031(2) Uani 1 1 d . . . . .
H11 H 0.605277 0.062318 0.906133 0.038 Uiso 1 1 calc R U . . .
C12 C 0.5897(4) 0.2264(12) 0.8519(3) 0.029(2) Uani 1 1 d . . . . .
H12 H 0.595331 0.319207 0.871310 0.035 Uiso 1 1 calc R U . . .
C13 C 0.6752(4) 0.9061(12) 0.5570(4) 0.029(2) Uani 1 1 d . . . . .
C14 C 0.6691(4) 0.7722(12) 0.5275(4) 0.033(2) Uani 1 1 d . . . . .
H14 H 0.638662 0.758108 0.503157 0.040 Uiso 1 1 calc R U . . .
C15 C 0.7074(4) 0.6605(13) 0.5339(4) 0.041(3) Uani 1 1 d . . . . .
H15 H 0.703162 0.570399 0.513426 0.049 Uiso 1 1 calc R U . . .
C16 C 0.7518(4) 0.6765(14) 0.5694(4) 0.041(3) Uani 1 1 d . . . . .
H16 H 0.778134 0.599567 0.572863 0.049 Uiso 1 1 calc R U . . .
C17 C 0.7575(4) 0.8079(13) 0.6003(4) 0.038(3) Uani 1 1 d . . . . .
H17 H 0.787058 0.818277 0.626012 0.046 Uiso 1 1 calc R U . . .
C18 C 0.7193(4) 0.9226(12) 0.5928(4) 0.030(2) Uani 1 1 d . . . . .
H18 H 0.723580 1.014122 0.612735 0.036 Uiso 1 1 calc R U . . .
C19 C 0.6410(3) 1.1892(12) 0.5954(4) 0.027(2) Uani 1 1 d . . . . .
C20 C 0.6354(4) 1.1394(13) 0.6407(3) 0.032(2) Uani 1 1 d . . . . .
H20 H 0.623881 1.034127 0.644036 0.038 Uiso 1 1 calc R U . . .
C21 C 0.6457(4) 1.2363(14) 0.6792(4) 0.041(3) Uani 1 1 d . . . . .
H21 H 0.644069 1.197110 0.709610 0.049 Uiso 1 1 calc R U . . .
C22 C 0.6590(5) 1.3971(15) 0.6737(4) 0.049(3) Uani 1 1 d . . . . .
H22 H 0.663607 1.468669 0.699877 0.059 Uiso 1 1 calc R U . . .
C23 C 0.6653(4) 1.4496(14) 0.6307(4) 0.044(3) Uani 1 1 d . . . . .
H23 H 0.676279 1.555422 0.627074 0.053 Uiso 1 1 calc R U . . .
C24 C 0.6553(4) 1.3448(12) 0.5927(4) 0.034(2) Uani 1 1 d . . . . .
H24 H 0.658534 1.383113 0.562653 0.041 Uiso 1 1 calc R U . . .
C25 C 0.6351(4) 1.1707(11) 0.4961(4) 0.028(2) Uani 1 1 d . . . . .
C26 C 0.6801(4) 1.1637(12) 0.4817(4) 0.033(2) Uani 1 1 d . . . . .
H26 H 0.706134 1.091764 0.497188 0.039 Uiso 1 1 calc R U . . .
C27 C 0.6880(4) 1.2598(13) 0.4451(4) 0.039(3) Uani 1 1 d . . . . .
H27 H 0.719198 1.253571 0.435886 0.047 Uiso 1 1 calc R U . . .
C28 C 0.6506(4) 1.3639(12) 0.4223(3) 0.030(2) Uani 1 1 d . . . . .
H28 H 0.655963 1.430882 0.397472 0.036 Uiso 1 1 calc R U . . .
C29 C 0.6045(4) 1.3700(13) 0.4361(3) 0.036(3) Uani 1 1 d . . . . .
H29 H 0.578430 1.440893 0.420260 0.043 Uiso 1 1 calc R U . . .
C30 C 0.5969(4) 1.2768(13) 0.4714(4) 0.037(3) Uani 1 1 d . . . . .
H30 H 0.565286 1.282100 0.479912 0.045 Uiso 1 1 calc R U . . .
I1 I 0.51356(2) 0.78043(7) 0.45863(2) 0.0254(2) Uani 1 1 d . . . . .
Cl1 Cl 0.6937(2) 0.6510(10) 0.8033(2) 0.160(3) Uani 1 1 d . . . . .
Cl2 Cl 0.6916(3) 0.8180(6) 0.71927(18) 0.159(3) Uani 1 1 d . . . . .
Cl3 Cl 0.70526(19) 0.9984(9) 0.8037(2) 0.153(3) Uani 1 1 d . . . . .
P1 P 0.62330(10) 1.0527(3) 0.54552(9) 0.0244(6) 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
Cu1 N1 2.069(8) . ?
Cu1 P1 2.249(3) . ?
Cu1 I1 2.6344(13) . ?
Cu1 I1 2.7239(14) 5_676 ?
Cu1 Cu1 2.827(2) 5_676 ?
N1 C1 1.333(12) . ?
N1 C5 1.361(12) . ?
N2 C6 1.335(11) . ?
N2 C7 1.382(12) . ?
N3 C7 1.322(12) . ?
N3 N4 1.357(10) . ?
N4 C6 1.326(12) . ?
N4 H4 0.94(10) . ?
N5 C9 1.322(13) . ?
N5 C10 1.330(12) . ?
C1 C2 1.379(12) . ?
C1 H1 0.9500 . ?
C1S Cl1 1.691(19) . ?
C1S Cl2 1.691(18) . ?
C1S Cl3 1.793(18) . ?
C1S H1S 1.0000 . ?
C2 C3 1.399(13) . ?
C2 H2 0.9500 . ?
C3 C4 1.389(14) . ?
C3 C6 1.463(13) . ?
C4 C5 1.380(13) . ?
C4 H4A 0.9500 . ?
C5 H5 0.9500 . ?
C7 C8 1.468(13) . ?
C8 C12 1.385(13) . ?
C8 C9 1.380(13) . ?
C9 H9 0.9500 . ?
C10 C11 1.361(14) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(13) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.378(14) . ?
C13 C14 1.395(14) . ?
C13 P1 1.836(10) . ?
C14 C15 1.375(15) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(16) . ?
C15 H15 0.9500 . ?
C16 C17 1.404(16) . ?
C16 H16 0.9500 . ?
C17 C18 1.392(14) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.370(14) . ?
C19 C20 1.419(14) . ?
C19 P1 1.810(10) . ?
C20 C21 1.351(14) . ?
C20 H20 0.9500 . ?
C21 C22 1.416(16) . ?
C21 H21 0.9500 . ?
C22 C23 1.370(16) . ?
C22 H22 0.9500 . ?
C23 C24 1.380(14) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.385(13) . ?
C25 C30 1.416(15) . ?
C25 P1 1.830(11) . ?
C26 C27 1.388(14) . ?
C26 H26 0.9500 . ?
C27 C28 1.375(15) . ?
C27 H27 0.9500 . ?
C28 C29 1.404(14) . ?
C28 H28 0.9500 . ?
C29 C30 1.342(14) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 P1 114.8(2) . . ?
N1 Cu1 I1 105.4(2) . . ?
P1 Cu1 I1 113.10(8) . . ?
N1 Cu1 I1 102.8(2) . 5_676 ?
P1 Cu1 I1 104.30(8) . 5_676 ?
I1 Cu1 I1 116.34(4) . 5_676 ?
N1 Cu1 Cu1 117.4(2) . 5_676 ?
P1 Cu1 Cu1 127.13(9) . 5_676 ?
I1 Cu1 Cu1 59.71(4) . 5_676 ?
I1 Cu1 Cu1 56.63(4) 5_676 5_676 ?
C1 N1 C5 117.4(8) . . ?
C1 N1 Cu1 123.9(7) . . ?
C5 N1 Cu1 117.5(6) . . ?
C6 N2 C7 102.4(7) . . ?
C7 N3 N4 101.9(8) . . ?
C6 N4 N3 111.6(8) . . ?
C6 N4 H4 133(6) . . ?
N3 N4 H4 115(6) . . ?
C9 N5 C10 118.3(9) . . ?
N1 C1 C2 123.9(9) . . ?
N1 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?
Cl1 C1S Cl2 111.4(10) . . ?
Cl1 C1S Cl3 114.6(10) . . ?
Cl2 C1S Cl3 107.8(11) . . ?
Cl1 C1S H1S 107.6 . . ?
Cl2 C1S H1S 107.6 . . ?
Cl3 C1S H1S 107.6 . . ?
C1 C2 C3 118.8(9) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C2 C3 C4 117.3(9) . . ?
C2 C3 C6 121.8(9) . . ?
C4 C3 C6 120.9(9) . . ?
C5 C4 C3 120.3(9) . . ?
C5 C4 H4A 119.8 . . ?
C3 C4 H4A 119.8 . . ?
N1 C5 C4 121.9(9) . . ?
N1 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
N4 C6 N2 109.6(8) . . ?
N4 C6 C3 123.2(8) . . ?
N2 C6 C3 127.2(9) . . ?
N3 C7 N2 114.4(8) . . ?
N3 C7 C8 123.9(9) . . ?
N2 C7 C8 121.6(8) . . ?
C12 C8 C9 118.4(9) . . ?
C12 C8 C7 121.5(9) . . ?
C9 C8 C7 120.1(9) . . ?
N5 C9 C8 122.8(10) . . ?
N5 C9 H9 118.6 . . ?
C8 C9 H9 118.6 . . ?
N5 C10 C11 123.5(9) . . ?
N5 C10 H10 118.2 . . ?
C11 C10 H10 118.2 . . ?
C10 C11 C12 118.3(9) . . ?
C10 C11 H11 120.9 . . ?
C12 C11 H11 120.9 . . ?
C8 C12 C11 118.6(9) . . ?
C8 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C18 C13 C14 119.2(9) . . ?
C18 C13 P1 123.3(8) . . ?
C14 C13 P1 117.5(8) . . ?
C15 C14 C13 119.8(10) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 121.4(11) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C15 C16 C17 119.3(10) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C18 C17 C16 118.9(10) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C13 C18 C17 121.3(10) . . ?
C13 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C24 C19 C20 115.5(9) . . ?
C24 C19 P1 125.4(8) . . ?
C20 C19 P1 118.7(8) . . ?
C21 C20 C19 122.4(10) . . ?
C21 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
C20 C21 C22 119.1(11) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C23 C22 C21 120.1(11) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 118.2(11) . . ?
C22 C23 H23 120.9 . . ?
C24 C23 H23 120.9 . . ?
C19 C24 C23 124.3(10) . . ?
C19 C24 H24 117.8 . . ?
C23 C24 H24 117.8 . . ?
C26 C25 C30 117.5(10) . . ?
C26 C25 P1 123.3(8) . . ?
C30 C25 P1 119.1(8) . . ?
C27 C26 C25 121.2(10) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C28 C27 C26 120.1(10) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 119.1(10) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C30 C29 C28 120.8(10) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C25 121.3(10) . . ?
C29 C30 H30 119.4 . . ?
C25 C30 H30 119.4 . . ?
Cu1 I1 Cu1 63.66(4) . 5_676 ?
C19 P1 C25 102.5(5) . . ?
C19 P1 C13 104.0(4) . . ?
C25 P1 C13 103.2(4) . . ?
C19 P1 Cu1 112.4(3) . . ?
C25 P1 Cu1 116.4(3) . . ?
C13 P1 Cu1 116.7(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
C7 N3 N4 C6 -0.3(10) . . . . ?
C5 N1 C1 C2 -2.6(14) . . . . ?
Cu1 N1 C1 C2 164.4(7) . . . . ?
N1 C1 C2 C3 -2.2(15) . . . . ?
C1 C2 C3 C4 6.5(14) . . . . ?
C1 C2 C3 C6 -173.6(9) . . . . ?
C2 C3 C4 C5 -6.1(15) . . . . ?
C6 C3 C4 C5 173.9(9) . . . . ?
C1 N1 C5 C4 3.1(14) . . . . ?
Cu1 N1 C5 C4 -164.9(8) . . . . ?
C3 C4 C5 N1 1.4(15) . . . . ?
N3 N4 C6 N2 1.1(11) . . . . ?
N3 N4 C6 C3 -177.9(8) . . . . ?
C7 N2 C6 N4 -1.3(10) . . . . ?
C7 N2 C6 C3 177.7(9) . . . . ?
C2 C3 C6 N4 167.3(9) . . . . ?
C4 C3 C6 N4 -12.8(15) . . . . ?
C2 C3 C6 N2 -11.5(16) . . . . ?
C4 C3 C6 N2 168.4(10) . . . . ?
N4 N3 C7 N2 -0.5(11) . . . . ?
N4 N3 C7 C8 179.7(9) . . . . ?
C6 N2 C7 N3 1.1(11) . . . . ?
C6 N2 C7 C8 -179.0(9) . . . . ?
N3 C7 C8 C12 -1.9(15) . . . . ?
N2 C7 C8 C12 178.3(9) . . . . ?
N3 C7 C8 C9 177.8(10) . . . . ?
N2 C7 C8 C9 -2.0(14) . . . . ?
C10 N5 C9 C8 0.8(16) . . . . ?
C12 C8 C9 N5 -0.5(16) . . . . ?
C7 C8 C9 N5 179.8(10) . . . . ?
C9 N5 C10 C11 -0.9(17) . . . . ?
N5 C10 C11 C12 0.6(17) . . . . ?
C9 C8 C12 C11 0.2(15) . . . . ?
C7 C8 C12 C11 179.9(9) . . . . ?
C10 C11 C12 C8 -0.3(15) . . . . ?
C18 C13 C14 C15 -1.4(16) . . . . ?
P1 C13 C14 C15 178.5(8) . . . . ?
C13 C14 C15 C16 0.9(17) . . . . ?
C14 C15 C16 C17 1.4(17) . . . . ?
C15 C16 C17 C18 -3.2(17) . . . . ?
C14 C13 C18 C17 -0.4(16) . . . . ?
P1 C13 C18 C17 179.6(8) . . . . ?
C16 C17 C18 C13 2.7(16) . . . . ?
C24 C19 C20 C21 -3.1(15) . . . . ?
P1 C19 C20 C21 -177.2(8) . . . . ?
C19 C20 C21 C22 4.9(17) . . . . ?
C20 C21 C22 C23 -5.2(18) . . . . ?
C21 C22 C23 C24 3.9(18) . . . . ?
C20 C19 C24 C23 1.7(16) . . . . ?
P1 C19 C24 C23 175.4(9) . . . . ?
C22 C23 C24 C19 -2.3(18) . . . . ?
C30 C25 C26 C27 1.5(15) . . . . ?
P1 C25 C26 C27 -177.7(8) . . . . ?
C25 C26 C27 C28 -0.3(16) . . . . ?
C26 C27 C28 C29 -0.8(16) . . . . ?
C27 C28 C29 C30 0.6(16) . . . . ?
C28 C29 C30 C25 0.6(17) . . . . ?
C26 C25 C30 C29 -1.6(16) . . . . ?
P1 C25 C30 C29 177.5(9) . . . . ?
C24 C19 P1 C25 4.7(10) . . . . ?
C20 C19 P1 C25 178.1(8) . . . . ?
C24 C19 P1 C13 111.9(9) . . . . ?
C20 C19 P1 C13 -74.6(8) . . . . ?
C24 C19 P1 Cu1 -121.0(8) . . . . ?
C20 C19 P1 Cu1 52.5(8) . . . . ?
C26 C25 P1 C19 94.9(9) . . . . ?
C30 C25 P1 C19 -84.3(9) . . . . ?
C26 C25 P1 C13 -13.0(10) . . . . ?
C30 C25 P1 C13 167.9(8) . . . . ?
C26 C25 P1 Cu1 -142.1(8) . . . . ?
C30 C25 P1 Cu1 38.7(9) . . . . ?
C18 C13 P1 C19 -8.2(10) . . . . ?
C14 C13 P1 C19 171.9(8) . . . . ?
C18 C13 P1 C25 98.5(9) . . . . ?
C14 C13 P1 C25 -81.4(9) . . . . ?
C18 C13 P1 Cu1 -132.6(8) . . . . ?
C14 C13 P1 Cu1 47.5(9) . . . . ?

_refine_diff_density_max         1.323
_refine_diff_density_min         -1.672
_refine_diff_density_rms         0.195


_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_cup_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2216206'
loop_
_audit_author_name
_audit_author_address
'Mikhail Kiskin' 'Kurnakov Institute of General and Inorganic Chemistry'
_audit_update_record             
;
2022-10-28 deposited with the CCDC.	2023-01-23 downloaded from the CCDC.
;
_audit_creation_date             2021-02-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H25 Cu I N4 P, C H4 O'
_chemical_formula_sum            'C32 H29 Cu I N4 O P'
_chemical_formula_weight         707.00
_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.3493(4)
_cell_length_b                   15.3341(7)
_cell_length_c                   20.8594(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.620(2)
_cell_angle_gamma                90
_cell_volume                     2939.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.54
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.849
_shelx_estimated_absorpt_T_min   0.661
_exptl_absorpt_coefficient_mu    1.880
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5404
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1591 before and 0.0631 after correction.
The Ratio of minimum to maximum transmission is 0.7243.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2667
_diffrn_reflns_av_unetI/netI     0.1277
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            44584
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.390
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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                6299
_reflns_number_total             7309
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.485
_refine_diff_density_min         -4.110
_refine_diff_density_rms         0.229
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         7309
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0664
_refine_ls_restrained_S_all      1.021
_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)+(0.0836P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1616
_refine_ls_wR_factor_ref         0.1667
_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
2.a Aromatic/amide H refined with riding coordinates:
 N3(H3), C1(H1), C3(H3A), C00E(H00E), C00H(H00H), C5(H5), C4(H4), C00M(H00M),
 C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S),
 C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y),
 C00Z(H00Z), C010(H010), C011(H011), C012(H012), C014(H014)
2.b Idealised Me refined as rotating group:
 C1S(H1SA,H1SB,H1SC)
;
_atom_sites_solution_hydrogens   mixed
_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 1.14174(2) 0.61210(2) 0.48872(2) 0.02154(11) Uani 1 1 d . . . . .
Cu1 Cu 0.87317(5) 0.54769(3) 0.46147(2) 0.01875(14) Uani 1 1 d . . . . .
P1 P 0.82715(10) 0.53409(6) 0.35321(5) 0.0163(2) Uani 1 1 d . . . . .
N1 N 0.7499(3) 0.62323(18) 0.51131(16) 0.0199(6) Uani 1 1 d . . . . .
N4 N 0.7936(4) 0.90122(19) 0.52649(17) 0.0211(6) Uani 1 1 d . . . . .
O1S O 0.9211(4) 1.11424(18) 0.4958(2) 0.0359(8) Uani 1 1 d . . . . .
N3 N 0.7650(3) 0.98545(19) 0.53931(17) 0.0222(6) Uani 1 1 d . . . . .
H3 H 0.8165 1.0306 0.5307 0.027 Uiso 1 1 calc R . . . .
N2 N 0.5948(3) 0.90982(19) 0.57248(16) 0.0200(6) Uani 1 1 d . . . . .
C1 C 0.7659(4) 0.7099(2) 0.51708(19) 0.0200(7) Uani 1 1 d . . . . .
H1 H 0.8472 0.7362 0.5034 0.024 Uiso 1 1 calc R . . . .
C2 C 0.6688(4) 0.7632(2) 0.54215(19) 0.0197(7) Uani 1 1 d . . . . .
C00B C 0.6873(4) 0.8585(2) 0.54668(19) 0.0203(7) Uani 1 1 d . . . . .
C00C C 0.9102(4) 0.6196(2) 0.3107(2) 0.0193(7) Uani 1 1 d . . . . .
C3 C 0.5518(4) 0.7240(2) 0.5634(2) 0.0220(7) Uani 1 1 d . . . . .
H3A H 0.4823 0.7585 0.5798 0.026 Uiso 1 1 calc R . . . .
C00E C 0.9210(4) 0.7022(2) 0.3390(2) 0.0233(8) Uani 1 1 d . . . . .
H00E H 0.8862 0.7116 0.3784 0.028 Uiso 1 1 calc R . . . .
C00F C 0.9018(4) 0.4323(2) 0.32772(18) 0.0187(7) Uani 1 1 d . . . . .
C00G C 0.6389(4) 0.5335(2) 0.30844(19) 0.0197(7) Uani 1 1 d . . . . .
C00H C 0.8141(4) 0.3588(2) 0.3117(2) 0.0254(8) Uani 1 1 d . . . . .
H00H H 0.7120 0.3627 0.3098 0.030 Uiso 1 1 calc R . . . .
C5 C 0.6387(4) 0.5871(2) 0.5346(2) 0.0213(7) Uani 1 1 d . . . . .
H5 H 0.6294 0.5254 0.5331 0.026 Uiso 1 1 calc R . . . .
C00J C 0.6459(4) 0.9899(2) 0.56734(18) 0.0194(7) Uani 1 1 d . . . . .
C4 C 0.5375(4) 0.6342(2) 0.5603(2) 0.0231(8) Uani 1 1 d . . . . .
H4 H 0.4599 0.6058 0.5756 0.028 Uiso 1 1 calc R . . . .
C00L C 0.5853(4) 1.0701(2) 0.5890(2) 0.0217(7) Uani 1 1 d . . . . .
C00M C 1.0507(4) 0.4246(2) 0.3323(2) 0.0256(8) Uani 1 1 d . . . . .
H00M H 1.1115 0.4738 0.3443 0.031 Uiso 1 1 calc R . . . .
C00N C 0.9611(5) 0.6072(2) 0.2528(2) 0.0283(9) Uani 1 1 d . . . . .
H00N H 0.9533 0.5514 0.2327 0.034 Uiso 1 1 calc R . . . .
C00O C 0.8758(5) 0.2799(2) 0.2985(2) 0.0297(9) Uani 1 1 d . . . . .
H00O H 0.8156 0.2304 0.2870 0.036 Uiso 1 1 calc R . . . .
C00P C 0.4573(4) 1.0650(3) 0.6143(2) 0.0262(8) Uani 1 1 d . . . . .
H00P H 0.4113 1.0101 0.6166 0.031 Uiso 1 1 calc R . . . .
C00Q C 0.6532(5) 1.1516(2) 0.5865(2) 0.0285(9) Uani 1 1 d . . . . .
H00Q H 0.7398 1.1561 0.5690 0.034 Uiso 1 1 calc R . . . .
C00R C 0.6033(4) 0.5176(3) 0.2414(2) 0.0279(8) Uani 1 1 d . . . . .
H00R H 0.6782 0.5074 0.2171 0.034 Uiso 1 1 calc R . . . .
C00S C 1.1119(4) 0.3453(3) 0.3194(2) 0.0306(9) Uani 1 1 d . . . . .
H00S H 1.2143 0.3407 0.3227 0.037 Uiso 1 1 calc R . . . .
C00T C 1.0247(5) 0.2734(3) 0.3020(2) 0.0316(9) Uani 1 1 d . . . . .
H00T H 1.0667 0.2196 0.2925 0.038 Uiso 1 1 calc R . . . .
C00U C 0.3973(5) 1.1390(3) 0.6358(2) 0.0322(9) Uani 1 1 d . . . . .
H00U H 0.3089 1.1354 0.6520 0.039 Uiso 1 1 calc R . . . .
C00V C 0.5275(4) 0.5505(2) 0.3426(2) 0.0244(8) Uani 1 1 d . . . . .
H00V H 0.5498 0.5613 0.3882 0.029 Uiso 1 1 calc R . . . .
C00W C 0.5935(5) 1.2245(2) 0.6095(2) 0.0315(9) Uani 1 1 d . . . . .
H00W H 0.6403 1.2794 0.6085 0.038 Uiso 1 1 calc R . . . .
C00X C 1.0233(5) 0.6760(3) 0.2241(2) 0.0399(11) Uani 1 1 d . . . . .
H00X H 1.0589 0.6670 0.1848 0.048 Uiso 1 1 calc R . . . .
C00Y C 0.4660(5) 1.2188(3) 0.6339(2) 0.0326(10) Uani 1 1 d . . . . .
H00Y H 0.4254 1.2697 0.6494 0.039 Uiso 1 1 calc R . . . .
C00Z C 0.9825(4) 0.7711(3) 0.3100(2) 0.0307(9) Uani 1 1 d . . . . .
H00Z H 0.9895 0.8273 0.3295 0.037 Uiso 1 1 calc R . . . .
C010 C 1.0330(5) 0.7574(3) 0.2531(3) 0.0398(12) Uani 1 1 d . . . . .
H010 H 1.0751 0.8044 0.2334 0.048 Uiso 1 1 calc R . . . .
C011 C 0.3830(4) 0.5517(3) 0.3100(3) 0.0330(10) Uani 1 1 d . . . . .
H011 H 0.3078 0.5653 0.3333 0.040 Uiso 1 1 calc R . . . .
C012 C 0.3485(4) 0.5332(3) 0.2443(2) 0.0336(10) Uani 1 1 d . . . . .
H012 H 0.2498 0.5317 0.2228 0.040 Uiso 1 1 calc R . . . .
C1S C 0.8440(6) 1.1455(3) 0.4341(3) 0.0420(11) Uani 1 1 d . . . . .
H1SA H 0.8681 1.1091 0.3989 0.063 Uiso 1 1 calc GR . . . .
H1SB H 0.8722 1.2060 0.4277 0.063 Uiso 1 1 calc GR . . . .
H1SC H 0.7390 1.1427 0.4334 0.063 Uiso 1 1 calc GR . . . .
C014 C 0.4587(5) 0.5169(3) 0.2102(2) 0.0346(10) Uani 1 1 d . . . . .
H014 H 0.4354 0.5051 0.1648 0.042 Uiso 1 1 calc R . . . .
H1S H 1.008(6) 1.116(3) 0.499(3) 0.044(17) Uiso 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 2.6603(5) . ?
I1 Cu1 2.6751(5) 3_766 ?
Cu1 I1 2.6750(5) 3_766 ?
Cu1 Cu1 2.9904(9) 3_766 ?
Cu1 P1 2.2292(10) . ?
Cu1 N1 2.048(3) . ?
P1 C00C 1.835(4) . ?
P1 C00F 1.828(4) . ?
P1 C00G 1.834(4) . ?
N1 C1 1.340(4) . ?
N1 C5 1.346(5) . ?
N4 N3 1.356(4) . ?
N4 C00B 1.322(5) . ?
O1S C1S 1.437(6) . ?
O1S H1S 0.80(6) . ?
N3 H3 0.8800 . ?
N3 C00J 1.352(5) . ?
N2 C00B 1.352(5) . ?
N2 C00J 1.329(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.393(5) . ?
C2 C00B 1.474(5) . ?
C2 C3 1.390(5) . ?
C00C C00E 1.393(5) . ?
C00C C00N 1.390(6) . ?
C3 H3A 0.9500 . ?
C3 C4 1.384(5) . ?
C00E H00E 0.9500 . ?
C00E C00Z 1.393(6) . ?
C00F C00H 1.398(5) . ?
C00F C00M 1.383(5) . ?
C00G C00R 1.398(5) . ?
C00G C00V 1.390(5) . ?
C00H H00H 0.9500 . ?
C00H C00O 1.389(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.376(5) . ?
C00J C00L 1.461(5) . ?
C4 H4 0.9500 . ?
C00L C00P 1.396(5) . ?
C00L C00Q 1.406(5) . ?
C00M H00M 0.9500 . ?
C00M C00S 1.391(5) . ?
C00N H00N 0.9500 . ?
C00N C00X 1.392(6) . ?
C00O H00O 0.9500 . ?
C00O C00T 1.384(6) . ?
C00P H00P 0.9500 . ?
C00P C00U 1.378(6) . ?
C00Q H00Q 0.9500 . ?
C00Q C00W 1.375(6) . ?
C00R H00R 0.9500 . ?
C00R C014 1.388(5) . ?
C00S H00S 0.9500 . ?
C00S C00T 1.380(6) . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00U C00Y 1.386(6) . ?
C00V H00V 0.9500 . ?
C00V C011 1.396(5) . ?
C00W H00W 0.9500 . ?
C00W C00Y 1.383(6) . ?
C00X H00X 0.9500 . ?
C00X C010 1.384(7) . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
C00Z C010 1.371(7) . ?
C010 H010 0.9500 . ?
C011 H011 0.9500 . ?
C011 C012 1.378(7) . ?
C012 H012 0.9500 . ?
C012 C014 1.378(7) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C014 H014 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 68.178(16) . 3_766 ?
I1 Cu1 I1 111.822(16) . 3_766 ?
I1 Cu1 Cu1 56.145(14) . 3_766 ?
I1 Cu1 Cu1 55.677(14) 3_766 3_766 ?
P1 Cu1 I1 104.45(3) . . ?
P1 Cu1 I1 107.07(3) . 3_766 ?
P1 Cu1 Cu1 118.99(3) . 3_766 ?
N1 Cu1 I1 106.19(9) . . ?
N1 Cu1 I1 104.27(9) . 3_766 ?
N1 Cu1 Cu1 117.94(10) . 3_766 ?
N1 Cu1 P1 123.07(10) . . ?
C00C P1 Cu1 113.79(13) . . ?
C00C P1 C00G 102.09(16) . . ?
C00F P1 Cu1 111.21(12) . . ?
C00F P1 C00C 104.56(17) . . ?
C00F P1 C00G 103.26(16) . . ?
C00G P1 Cu1 120.28(13) . . ?
C1 N1 Cu1 122.9(3) . . ?
C1 N1 C5 117.2(3) . . ?
C5 N1 Cu1 119.7(2) . . ?
C00B N4 N3 102.8(3) . . ?
C1S O1S H1S 114(5) . . ?
N4 N3 H3 125.0 . . ?
C00J N3 N4 110.0(3) . . ?
C00J N3 H3 125.0 . . ?
C00J N2 C00B 103.8(3) . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 123.1(3) . . ?
C2 C1 H1 118.5 . . ?
C1 C2 C00B 121.9(3) . . ?
C3 C2 C1 118.1(3) . . ?
C3 C2 C00B 119.9(3) . . ?
N4 C00B N2 114.4(3) . . ?
N4 C00B C2 123.9(3) . . ?
N2 C00B C2 121.7(3) . . ?
C00E C00C P1 116.7(3) . . ?
C00N C00C P1 124.4(3) . . ?
C00N C00C C00E 118.9(3) . . ?
C2 C3 H3A 120.3 . . ?
C4 C3 C2 119.4(3) . . ?
C4 C3 H3A 120.3 . . ?
C00C C00E H00E 119.7 . . ?
C00C C00E C00Z 120.6(4) . . ?
C00Z C00E H00E 119.7 . . ?
C00H C00F P1 121.3(3) . . ?
C00M C00F P1 119.1(3) . . ?
C00M C00F C00H 119.1(3) . . ?
C00R C00G P1 122.6(3) . . ?
C00V C00G P1 118.5(3) . . ?
C00V C00G C00R 118.9(4) . . ?
C00F C00H H00H 119.9 . . ?
C00O C00H C00F 120.2(4) . . ?
C00O C00H H00H 119.9 . . ?
N1 C5 H5 118.1 . . ?
N1 C5 C4 123.9(3) . . ?
C4 C5 H5 118.1 . . ?
N3 C00J C00L 125.0(3) . . ?
N2 C00J N3 109.0(3) . . ?
N2 C00J C00L 126.0(3) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 C3 118.2(4) . . ?
C5 C4 H4 120.9 . . ?
C00P C00L C00J 118.5(3) . . ?
C00P C00L C00Q 119.3(4) . . ?
C00Q C00L C00J 122.2(4) . . ?
C00F C00M H00M 119.8 . . ?
C00F C00M C00S 120.4(4) . . ?
C00S C00M H00M 119.8 . . ?
C00C C00N H00N 119.8 . . ?
C00C C00N C00X 120.4(4) . . ?
C00X C00N H00N 119.8 . . ?
C00H C00O H00O 119.9 . . ?
C00T C00O C00H 120.2(4) . . ?
C00T C00O H00O 119.9 . . ?
C00L C00P H00P 119.8 . . ?
C00U C00P C00L 120.3(4) . . ?
C00U C00P H00P 119.8 . . ?
C00L C00Q H00Q 120.2 . . ?
C00W C00Q C00L 119.7(4) . . ?
C00W C00Q H00Q 120.2 . . ?
C00G C00R H00R 120.0 . . ?
C014 C00R C00G 120.1(4) . . ?
C014 C00R H00R 120.0 . . ?
C00M C00S H00S 119.8 . . ?
C00T C00S C00M 120.4(4) . . ?
C00T C00S H00S 119.8 . . ?
C00O C00T H00T 120.1 . . ?
C00S C00T C00O 119.7(4) . . ?
C00S C00T H00T 120.1 . . ?
C00P C00U H00U 120.0 . . ?
C00P C00U C00Y 120.0(4) . . ?
C00Y C00U H00U 120.0 . . ?
C00G C00V H00V 119.9 . . ?
C00G C00V C011 120.1(4) . . ?
C011 C00V H00V 119.9 . . ?
C00Q C00W H00W 119.7 . . ?
C00Q C00W C00Y 120.6(4) . . ?
C00Y C00W H00W 119.7 . . ?
C00N C00X H00X 120.2 . . ?
C010 C00X C00N 119.6(5) . . ?
C010 C00X H00X 120.2 . . ?
C00U C00Y H00Y 119.9 . . ?
C00W C00Y C00U 120.1(4) . . ?
C00W C00Y H00Y 119.9 . . ?
C00E C00Z H00Z 120.2 . . ?
C010 C00Z C00E 119.7(4) . . ?
C010 C00Z H00Z 120.2 . . ?
C00X C010 H010 119.6 . . ?
C00Z C010 C00X 120.7(4) . . ?
C00Z C010 H010 119.6 . . ?
C00V C011 H011 119.7 . . ?
C012 C011 C00V 120.6(4) . . ?
C012 C011 H011 119.7 . . ?
C011 C012 H012 120.3 . . ?
C011 C012 C014 119.4(4) . . ?
C014 C012 H012 120.3 . . ?
O1S C1S H1SA 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
O1S C1S H1SC 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C00R C014 H014 119.6 . . ?
C012 C014 C00R 120.9(4) . . ?
C012 C014 H014 119.6 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
