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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 2054832'
loop_
_audit_author_name
_audit_author_address
'Feng Liu'
;Jilin university
China
;
_audit_update_record             
;
2021-01-09 deposited with the CCDC.	2021-04-07 downloaded from the CCDC.
;
_audit_creation_date             2020-08-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        DTA2Cu2I4
_chemical_formula_moiety         'Cu2 I4, 2(C15 H34 N)'
_chemical_formula_sum            'C30 H68 Cu2 I4 N2'
_chemical_formula_weight         1091.54
_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'

_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                   8.7798(3)
_cell_length_b                   10.5044(3)
_cell_length_c                   22.9998(8)
_cell_angle_alpha                86.9230(10)
_cell_angle_beta                 82.8590(10)
_cell_angle_gamma                75.8660(10)
_cell_volume                     2040.42(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    201(2)
_cell_measurement_theta_max      25.44
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.887
_shelx_estimated_absorpt_T_min   0.736
_exptl_absorpt_coefficient_mu    4.088
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5164
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21623
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.442
_diffrn_reflns_theta_min         2.408
_diffrn_ambient_temperature      201
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6928
_reflns_number_total             7305
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         7305
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0166
_refine_ls_R_factor_gt           0.0153
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0113P)²+0.9402P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0350
_refine_ls_wR_factor_ref         0.0356
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C27(H27a,H27b), C12(H12a,H12b), C7(H7a,H7b), C26(H26a,H26b), C4(H4a,H4b),
 C22(H22a,H22b), C11(H11a,H11b), C23(H23a,H23b), C2(H2a,H2b), C3(H3a,H3b),
 C5(H5a,H5b), C8(H8a,H8b), C18(H18a,H18b), C20(H20a,H20b), C6(H6a,H6b),
 C24(H24a,H24b), C9(H9a,H9b), C25(H25a,H25b), C21(H21a,H21b), C19(H19a,H19b),
 C10(H10a,H10b), C17(H17a,H17b)
2.b Idealised Me refined as rotating group:
 C30(H30a,H30b,H30c), C29(H29a,H29b,H29c), C28(H28a,H28b,H28c), C13(H13a,H13b,
 H13c), C14(H14a,H14b,H14c), C15(H15a,H15b,H15c), C1(H1a,H1b,H1c), C16(H16a,
 H16b,H16c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I4 I 0.61385(2) 0.15118(2) 1.00535(2) 0.02849(4) Uani 1 1 d . . . . .
I3 I 0.12087(2) 0.28020(2) 0.97304(2) 0.03192(4) Uani 1 1 d . . . . .
I2 I 0.45089(2) 0.07222(2) 0.83510(2) 0.03265(4) Uani 1 1 d . . . . .
I1 I 0.11125(2) 0.45422(2) 0.79523(2) 0.03458(4) Uani 1 1 d . . . . .
Cu1 Cu 0.22679(3) 0.27187(2) 0.86412(2) 0.03563(6) Uani 1 1 d . . . . .
Cu2 Cu 0.38937(3) 0.09386(2) 0.95245(2) 0.03732(6) Uani 1 1 d . . . . .
N1 N 1.01884(17) -0.10592(14) 0.85864(7) 0.0248(3) Uani 1 1 d . . . . .
N2 N 0.61584(16) 0.48974(13) 0.87745(7) 0.0239(3) Uani 1 1 d . . . . .
C27 C 0.6128(2) 0.59892(17) 0.83139(8) 0.0265(4) Uani 1 1 d . . . . .
H27A H 0.557479 0.681351 0.849431 0.032 Uiso 1 1 calc R . . . .
H27B H 0.720772 0.604354 0.818947 0.032 Uiso 1 1 calc R . . . .
C12 C 1.0659(2) -0.04994(17) 0.79899(8) 0.0268(4) Uani 1 1 d . . . . .
H12A H 1.170979 -0.035344 0.798610 0.032 Uiso 1 1 calc R . . . .
H12B H 1.072319 -0.115168 0.769913 0.032 Uiso 1 1 calc R . . . .
C30 C 0.7160(2) 0.5101(2) 0.92294(9) 0.0343(4) Uani 1 1 d . . . . .
H30A H 0.821213 0.507649 0.904786 0.051 Uiso 1 1 calc GR . . . .
H30B H 0.719629 0.441781 0.952559 0.051 Uiso 1 1 calc GR . . . .
H30C H 0.671238 0.593805 0.940533 0.051 Uiso 1 1 calc GR . . . .
C29 C 0.4532(2) 0.49173(19) 0.90672(9) 0.0315(4) Uani 1 1 d . . . . .
H29A H 0.409870 0.573637 0.926046 0.047 Uiso 1 1 calc GR . . . .
H29B H 0.458448 0.420685 0.935033 0.047 Uiso 1 1 calc GR . . . .
H29C H 0.386872 0.482156 0.877852 0.047 Uiso 1 1 calc GR . . . .
C28 C 0.6876(3) 0.35868(18) 0.85079(9) 0.0360(5) Uani 1 1 d . . . . .
H28A H 0.620740 0.341505 0.823652 0.054 Uiso 1 1 calc GR . . . .
H28B H 0.698113 0.291716 0.881121 0.054 Uiso 1 1 calc GR . . . .
H28C H 0.789960 0.358748 0.830497 0.054 Uiso 1 1 calc GR . . . .
C7 C 0.8183(2) 0.38807(18) 0.60753(9) 0.0341(4) Uani 1 1 d . . . . .
H7A H 0.709074 0.392162 0.622685 0.041 Uiso 1 1 calc R . . . .
H7B H 0.847519 0.462262 0.622524 0.041 Uiso 1 1 calc R . . . .
C26 C 0.5358(2) 0.58450(17) 0.77754(8) 0.0288(4) Uani 1 1 d . . . . .
H26A H 0.434961 0.562974 0.789409 0.035 Uiso 1 1 calc R . . . .
H26B H 0.602575 0.513250 0.754265 0.035 Uiso 1 1 calc R . . . .
C13 C 0.8715(2) -0.1527(2) 0.85891(11) 0.0457(6) Uani 1 1 d . . . . .
H13A H 0.785938 -0.079901 0.850943 0.069 Uiso 1 1 calc GR . . . .
H13B H 0.846665 -0.191180 0.896624 0.069 Uiso 1 1 calc GR . . . .
H13C H 0.887053 -0.217215 0.829331 0.069 Uiso 1 1 calc GR . . . .
C14 C 0.9988(3) -0.0068(2) 0.90529(9) 0.0408(5) Uani 1 1 d . . . . .
H14A H 1.090170 0.029148 0.901822 0.061 Uiso 1 1 calc GR . . . .
H14B H 0.986794 -0.048491 0.943188 0.061 Uiso 1 1 calc GR . . . .
H14C H 0.906488 0.062448 0.900706 0.061 Uiso 1 1 calc GR . . . .
C4 C 0.7335(2) 0.53039(18) 0.45108(9) 0.0333(4) Uani 1 1 d . . . . .
H4A H 0.842464 0.521789 0.434449 0.040 Uiso 1 1 calc R . . . .
H4B H 0.699185 0.456282 0.438485 0.040 Uiso 1 1 calc R . . . .
C22 C 0.3493(2) 0.82752(18) 0.59089(9) 0.0316(4) Uani 1 1 d . . . . .
H22A H 0.256760 0.791332 0.596118 0.038 Uiso 1 1 calc R . . . .
H22B H 0.431449 0.768567 0.566331 0.038 Uiso 1 1 calc R . . . .
C11 C 0.9569(2) 0.07699(19) 0.78061(9) 0.0336(4) Uani 1 1 d . . . . .
H11A H 0.961950 0.146872 0.805676 0.040 Uiso 1 1 calc R . . . .
H11B H 0.848944 0.067352 0.785269 0.040 Uiso 1 1 calc R . . . .
C23 C 0.4056(2) 0.83377(18) 0.65030(9) 0.0321(4) Uani 1 1 d . . . . .
H23A H 0.324816 0.895630 0.674085 0.038 Uiso 1 1 calc R . . . .
H23B H 0.499909 0.867563 0.644664 0.038 Uiso 1 1 calc R . . . .
C2 C 0.6387(3) 0.6603(2) 0.36075(9) 0.0415(5) Uani 1 1 d . . . . .
H2A H 0.598835 0.588553 0.348842 0.050 Uiso 1 1 calc R . . . .
H2B H 0.747981 0.647096 0.343687 0.050 Uiso 1 1 calc R . . . .
C3 C 0.6330(2) 0.65565(18) 0.42686(9) 0.0328(4) Uani 1 1 d . . . . .
H3A H 0.524242 0.665033 0.443902 0.039 Uiso 1 1 calc R . . . .
H3B H 0.668399 0.729755 0.438869 0.039 Uiso 1 1 calc R . . . .
C5 C 0.7265(2) 0.52395(18) 0.51732(9) 0.0330(4) Uani 1 1 d . . . . .
H5A H 0.618032 0.529884 0.533973 0.040 Uiso 1 1 calc R . . . .
H5B H 0.757891 0.599396 0.530035 0.040 Uiso 1 1 calc R . . . .
C8 C 0.9226(2) 0.26146(18) 0.62998(9) 0.0343(4) Uani 1 1 d . . . . .
H8A H 0.903757 0.187967 0.610540 0.041 Uiso 1 1 calc R . . . .
H8B H 1.032453 0.263221 0.619284 0.041 Uiso 1 1 calc R . . . .
C15 C 1.1499(2) -0.22033(19) 0.87219(9) 0.0339(4) Uani 1 1 d . . . . .
H15A H 1.167159 -0.284570 0.842398 0.051 Uiso 1 1 calc GR . . . .
H15B H 1.121713 -0.258768 0.909558 0.051 Uiso 1 1 calc GR . . . .
H15C H 1.244841 -0.191065 0.873298 0.051 Uiso 1 1 calc GR . . . .
C18 C 0.1571(2) 1.09733(18) 0.41030(9) 0.0311(4) Uani 1 1 d . . . . .
H18A H 0.063370 1.062836 0.413922 0.037 Uiso 1 1 calc R . . . .
H18B H 0.238675 1.040081 0.384827 0.037 Uiso 1 1 calc R . . . .
C20 C 0.2531(2) 0.95921(18) 0.49990(9) 0.0309(4) Uani 1 1 d . . . . .
H20A H 0.160443 0.923145 0.504115 0.037 Uiso 1 1 calc R . . . .
H20B H 0.335529 0.901664 0.474874 0.037 Uiso 1 1 calc R . . . .
C6 C 0.8312(2) 0.39978(18) 0.54128(9) 0.0340(4) Uani 1 1 d . . . . .
H6A H 0.804101 0.324371 0.526471 0.041 Uiso 1 1 calc R . . . .
H6B H 0.940278 0.396704 0.526383 0.041 Uiso 1 1 calc R . . . .
C24 C 0.4425(2) 0.70278(18) 0.68387(9) 0.0321(4) Uani 1 1 d . . . . .
H24A H 0.346339 0.672100 0.692589 0.038 Uiso 1 1 calc R . . . .
H24B H 0.517529 0.638685 0.659187 0.038 Uiso 1 1 calc R . . . .
C9 C 0.8951(2) 0.23875(19) 0.69582(9) 0.0341(4) Uani 1 1 d . . . . .
H9A H 0.786041 0.234618 0.706574 0.041 Uiso 1 1 calc R . . . .
H9B H 0.911992 0.312803 0.715436 0.041 Uiso 1 1 calc R . . . .
C25 C 0.5102(2) 0.71145(18) 0.74064(9) 0.0310(4) Uani 1 1 d . . . . .
H25A H 0.439208 0.780961 0.763726 0.037 Uiso 1 1 calc R . . . .
H25B H 0.610622 0.735420 0.731501 0.037 Uiso 1 1 calc R . . . .
C21 C 0.3081(2) 0.96131(18) 0.55970(9) 0.0306(4) Uani 1 1 d . . . . .
H21A H 0.225640 1.019661 0.584382 0.037 Uiso 1 1 calc R . . . .
H21B H 0.400563 0.997632 0.555207 0.037 Uiso 1 1 calc R . . . .
C19 C 0.2125(2) 1.09491(18) 0.47035(9) 0.0310(4) Uani 1 1 d . . . . .
H19A H 0.130408 1.152049 0.495659 0.037 Uiso 1 1 calc R . . . .
H19B H 0.305321 1.130709 0.466557 0.037 Uiso 1 1 calc R . . . .
C10 C 1.0033(2) 0.11325(19) 0.71716(9) 0.0345(4) Uani 1 1 d . . . . .
H10A H 1.001154 0.041721 0.692526 0.041 Uiso 1 1 calc R . . . .
H10B H 1.110767 0.123934 0.712992 0.041 Uiso 1 1 calc R . . . .
C1 C 0.5438(3) 0.7882(2) 0.33658(11) 0.0559(6) Uani 1 1 d . . . . .
H1A H 0.549716 0.783831 0.294750 0.084 Uiso 1 1 calc GR . . . .
H1B H 0.586124 0.859355 0.346322 0.084 Uiso 1 1 calc GR . . . .
H1C H 0.435474 0.802341 0.353358 0.084 Uiso 1 1 calc GR . . . .
C17 C 0.1194(3) 1.23382(19) 0.38209(9) 0.0369(5) Uani 1 1 d . . . . .
H17A H 0.038182 1.291072 0.407696 0.044 Uiso 1 1 calc R . . . .
H17B H 0.213267 1.268118 0.378414 0.044 Uiso 1 1 calc R . . . .
C16 C 0.0632(3) 1.2373(2) 0.32205(11) 0.0501(6) Uani 1 1 d . . . . .
H16A H 0.141222 1.178530 0.296763 0.075 Uiso 1 1 calc GR . . . .
H16B H 0.047649 1.324948 0.305699 0.075 Uiso 1 1 calc GR . . . .
H16C H -0.034716 1.210684 0.325733 0.075 Uiso 1 1 calc GR . . . .


_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
I4 Cu2 2.6422(3) . ?
I4 Cu2 2.7071(3) 2_657 ?
I3 Cu1 2.5600(3) . ?
I3 Cu2 2.6798(3) . ?
I2 Cu1 2.5541(3) . ?
I2 Cu2 2.6966(3) . ?
I1 Cu1 2.5166(3) . ?
Cu1 Cu2 2.9447(4) . ?
N1 C12 1.513(2) . ?
N1 C13 1.491(2) . ?
N1 C14 1.500(2) . ?
N1 C15 1.496(2) . ?
N2 C27 1.517(2) . ?
N2 C30 1.503(2) . ?
N2 C29 1.497(2) . ?
N2 C28 1.496(2) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C26 1.514(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C11 1.513(2) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.524(3) . ?
C7 C6 1.514(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C25 1.526(2) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.515(3) . ?
C4 C5 1.515(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.519(3) . ?
C22 C21 1.526(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C10 1.519(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.525(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.514(3) . ?
C2 C1 1.515(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.521(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.519(3) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.518(3) . ?
C18 C17 1.519(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.517(3) . ?
C20 C19 1.526(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.516(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.521(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C16 1.519(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?

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
Cu2 I4 Cu2 77.314(9) . 2_657 ?
Cu1 I3 Cu2 68.343(9) . . ?
Cu1 I2 Cu2 68.162(9) . . ?
I3 Cu1 Cu2 57.758(8) . . ?
I2 Cu1 I3 114.990(11) . . ?
I2 Cu1 Cu2 58.216(8) . . ?
I1 Cu1 I3 119.759(10) . . ?
I1 Cu1 I2 125.247(11) . . ?
I1 Cu1 Cu2 169.530(12) . . ?
I4 Cu2 I4 102.685(9) . 2_657 ?
I4 Cu2 I3 109.756(10) . . ?
I4 Cu2 I2 115.505(10) . . ?
I4 Cu2 Cu1 135.104(11) 2_657 . ?
I4 Cu2 Cu1 122.031(11) . . ?
I3 Cu2 I4 116.996(10) . 2_657 ?
I3 Cu2 I2 106.680(10) . . ?
I3 Cu2 Cu1 53.899(7) . . ?
I2 Cu2 I4 105.509(10) . 2_657 ?
I2 Cu2 Cu1 53.622(8) . . ?
C13 N1 C12 111.05(15) . . ?
C13 N1 C14 110.57(17) . . ?
C13 N1 C15 108.60(15) . . ?
C14 N1 C12 110.91(14) . . ?
C15 N1 C12 107.91(14) . . ?
C15 N1 C14 107.67(15) . . ?
C30 N2 C27 108.12(14) . . ?
C29 N2 C27 111.31(13) . . ?
C29 N2 C30 108.68(15) . . ?
C28 N2 C27 110.67(14) . . ?
C28 N2 C30 108.51(14) . . ?
C28 N2 C29 109.48(14) . . ?
N2 C27 H27A 108.4 . . ?
N2 C27 H27B 108.4 . . ?
H27A C27 H27B 107.4 . . ?
C26 C27 N2 115.64(14) . . ?
C26 C27 H27A 108.4 . . ?
C26 C27 H27B 108.4 . . ?
N1 C12 H12A 108.3 . . ?
N1 C12 H12B 108.3 . . ?
H12A C12 H12B 107.4 . . ?
C11 C12 N1 115.76(15) . . ?
C11 C12 H12A 108.3 . . ?
C11 C12 H12B 108.3 . . ?
N2 C30 H30A 109.5 . . ?
N2 C30 H30B 109.5 . . ?
N2 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N2 C29 H29A 109.5 . . ?
N2 C29 H29B 109.5 . . ?
N2 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N2 C28 H28A 109.5 . . ?
N2 C28 H28B 109.5 . . ?
N2 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
C6 C7 H7A 108.9 . . ?
C6 C7 H7B 108.9 . . ?
C6 C7 C8 113.22(16) . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 C25 110.60(15) . . ?
H26A C26 H26B 108.1 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
H4A C4 H4B 107.6 . . ?
C3 C4 H4A 108.7 . . ?
C3 C4 H4B 108.7 . . ?
C3 C4 C5 114.22(16) . . ?
C5 C4 H4A 108.7 . . ?
C5 C4 H4B 108.7 . . ?
H22A C22 H22B 107.8 . . ?
C23 C22 H22A 109.0 . . ?
C23 C22 H22B 109.0 . . ?
C23 C22 C21 113.05(16) . . ?
C21 C22 H22A 109.0 . . ?
C21 C22 H22B 109.0 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 C10 110.84(15) . . ?
H11A C11 H11B 108.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C22 C23 H23A 108.6 . . ?
C22 C23 H23B 108.6 . . ?
C22 C23 C24 114.71(16) . . ?
H23A C23 H23B 107.6 . . ?
C24 C23 H23A 108.6 . . ?
C24 C23 H23B 108.6 . . ?
H2A C2 H2B 107.7 . . ?
C3 C2 H2A 108.8 . . ?
C3 C2 H2B 108.8 . . ?
C3 C2 C1 113.62(19) . . ?
C1 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
C4 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
C2 C3 C4 113.85(17) . . ?
C2 C3 H3A 108.8 . . ?
C2 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C4 C5 H5A 108.8 . . ?
C4 C5 H5B 108.8 . . ?
C4 C5 C6 114.00(16) . . ?
H5A C5 H5B 107.6 . . ?
C6 C5 H5A 108.8 . . ?
C6 C5 H5B 108.8 . . ?
C7 C8 H8A 108.7 . . ?
C7 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C9 C8 C7 114.12(16) . . ?
C9 C8 H8A 108.7 . . ?
C9 C8 H8B 108.7 . . ?
N1 C15 H15A 109.5 . . ?
N1 C15 H15B 109.5 . . ?
N1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H18A C18 H18B 107.7 . . ?
C19 C18 H18A 108.9 . . ?
C19 C18 H18B 108.9 . . ?
C19 C18 C17 113.26(16) . . ?
C17 C18 H18A 108.9 . . ?
C17 C18 H18B 108.9 . . ?
H20A C20 H20B 107.8 . . ?
C21 C20 H20A 109.0 . . ?
C21 C20 H20B 109.0 . . ?
C21 C20 C19 113.05(16) . . ?
C19 C20 H20A 109.0 . . ?
C19 C20 H20B 109.0 . . ?
C7 C6 C5 114.66(16) . . ?
C7 C6 H6A 108.6 . . ?
C7 C6 H6B 108.6 . . ?
C5 C6 H6A 108.6 . . ?
C5 C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
C23 C24 H24A 109.0 . . ?
C23 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C25 C24 C23 112.92(16) . . ?
C25 C24 H24A 109.0 . . ?
C25 C24 H24B 109.0 . . ?
C8 C9 H9A 109.0 . . ?
C8 C9 H9B 109.0 . . ?
C8 C9 C10 112.97(16) . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
C26 C25 H25A 108.8 . . ?
C26 C25 H25B 108.8 . . ?
C24 C25 C26 114.01(16) . . ?
C24 C25 H25A 108.8 . . ?
C24 C25 H25B 108.8 . . ?
H25A C25 H25B 107.6 . . ?
C22 C21 H21A 108.6 . . ?
C22 C21 H21B 108.6 . . ?
C20 C21 C22 114.74(16) . . ?
C20 C21 H21A 108.6 . . ?
C20 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
C18 C19 C20 114.82(16) . . ?
C18 C19 H19A 108.6 . . ?
C18 C19 H19B 108.6 . . ?
C20 C19 H19A 108.6 . . ?
C20 C19 H19B 108.6 . . ?
H19A C19 H19B 107.5 . . ?
C11 C10 C9 113.15(16) . . ?
C11 C10 H10A 108.9 . . ?
C11 C10 H10B 108.9 . . ?
C9 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
H10A C10 H10B 107.8 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C18 C17 H17A 108.8 . . ?
C18 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
C16 C17 C18 113.64(18) . . ?
C16 C17 H17A 108.8 . . ?
C16 C17 H17B 108.8 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Evaporation crystallization'
