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

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

data_cu_20240529_wq_lzz39_0m
_database_code_depnum_ccdc_archive 'CCDC 2503476'
loop_
_audit_author_name
_audit_author_address
'Zhenzhong LU'
;Nanjing Tech University
China
;
_audit_update_record             
;
2025-11-17 deposited with the CCDC.	2026-05-20 downloaded from the CCDC.
;
_audit_creation_date             2025-06-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H38 Cu5 I7 N4 O4, 2(H2 O)'
_chemical_formula_sum            'C20 H42 Cu5 I7 N4 O6'
_chemical_formula_weight         1640.57
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   8.8697(7)
_cell_length_b                   11.6281(9)
_cell_length_c                   21.0229(16)
_cell_angle_alpha                105.204(4)
_cell_angle_beta                 90.630(5)
_cell_angle_gamma                106.351(5)
_cell_volume                     1999.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7415
_cell_measurement_temperature    223.00
_cell_measurement_theta_max      68.40
_cell_measurement_theta_min      4.10
_shelx_estimated_absorpt_T_max   0.170
_shelx_estimated_absorpt_T_min   0.073
_exptl_absorpt_coefficient_mu    45.675
_exptl_absorpt_correction_T_max  0.075
_exptl_absorpt_correction_T_min  0.023
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1455 before and 0.0758 after correction.
The Ratio of minimum to maximum transmission is 0.5169.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.725
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1508
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_unetI/netI     0.0679
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21555
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.469
_diffrn_reflns_theta_min         2.187
_diffrn_ambient_temperature      223.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5861
_reflns_number_total             7050
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.059
_refine_diff_density_min         -2.029
_refine_diff_density_rms         0.318
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         7050
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0498
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0953P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1378
_refine_ls_wR_factor_ref         0.1453
_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, All O(H,H) groups
2.a Riding coordinates:
 O1(H1D,H1E), O2(H2C,H2D)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B),
 C9(H9A,H9B), C10(H10A,H10B), C12(H12A,H12B), C14(H14A,H14B), C15(H15A,H15B),
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B)
2.c Me refined with riding coordinates:
 C1(H1A,H1B,H1C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   mixed
_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 -0.36134(8) 1.45620(6) 0.59659(3) 0.03600(18) Uani 1 1 d . . . . .
I2 I -0.40753(8) 1.19297(6) 0.71779(3) 0.03909(19) Uani 1 1 d . . . . .
I3 I -0.21413(7) 1.85358(5) 0.72553(3) 0.02760(16) Uani 1 1 d . . . . .
I4 I -0.04165(7) 1.54586(6) 0.77086(3) 0.03151(17) Uani 1 1 d . . . . .
I5 I -0.55170(6) 1.53548(5) 0.78513(3) 0.02766(16) Uani 1 1 d . . . . .
I6 I -0.17498(11) 1.81257(7) 0.92467(3) 0.0519(2) Uani 1 1 d . . . . .
I7 I -0.31542(7) 1.42212(5) 0.93463(3) 0.02747(16) Uani 1 1 d . . . . .
Cu1 Cu -0.34189(19) 1.43153(16) 0.71962(9) 0.0449(4) Uani 1 1 d . . . . .
Cu2 Cu -0.1946(3) 1.71471(17) 0.79710(8) 0.0556(5) Uani 1 1 d . . . . .
Cu3 Cu -0.3075(3) 1.57684(17) 0.87037(10) 0.0630(6) Uani 1 1 d . . . . .
Cu4 Cu -0.21645(16) 1.35646(14) 0.81692(7) 0.0335(3) Uani 1 1 d . . . . .
Cu5 Cu -0.42167(15) 1.63335(13) 0.68938(7) 0.0296(3) Uani 1 1 d . . . . .
O3 O -0.8856(10) 1.9748(7) 0.6124(4) 0.050(2) Uani 1 1 d . . . . .
O4 O -1.1254(8) 1.8825(7) 0.5566(4) 0.0415(18) Uani 1 1 d . . . . .
O5 O 0.2178(10) 0.9398(7) 0.8122(4) 0.047(2) Uani 1 1 d . . . . .
O6 O 0.3582(12) 0.9703(7) 0.9056(4) 0.060(3) Uani 1 1 d . . . . .
N1 N -0.8469(8) 1.7303(7) 0.6003(4) 0.0238(16) Uani 1 1 d . . . . .
N2 N -0.6128(8) 1.6783(7) 0.6478(3) 0.0226(16) Uani 1 1 d . . . . .
N3 N -0.0364(8) 1.2793(6) 0.8388(3) 0.0207(15) Uani 1 1 d . . . . .
N4 N 0.1813(8) 1.1906(7) 0.8686(4) 0.0209(15) Uani 1 1 d . . . . .
C1 C -1.2992(16) 1.9853(16) 0.5309(8) 0.077(5) Uani 1 1 d . . . . .
H1A H -1.322054 2.063818 0.535871 0.115 Uiso 1 1 calc R U . . .
H1B H -1.293822 1.946891 0.484371 0.115 Uiso 1 1 calc R U . . .
H1C H -1.382023 1.930091 0.547924 0.115 Uiso 1 1 calc R U . . .
C2 C -1.1489(15) 2.0077(13) 0.5675(7) 0.056(3) Uani 1 1 d . . . . .
H2A H -1.152150 2.045976 0.614691 0.067 Uiso 1 1 calc R U . . .
H2B H -1.063401 2.062881 0.550743 0.067 Uiso 1 1 calc R U . . .
C3 C -0.9880(13) 1.8820(10) 0.5836(5) 0.037(2) Uani 1 1 d . . . . .
C4 C -0.9902(12) 1.7508(10) 0.5709(5) 0.035(2) Uani 1 1 d . . . . .
H4A H -1.000752 1.713465 0.522883 0.042 Uiso 1 1 calc R U . . .
H4B H -1.083937 1.706274 0.588420 0.042 Uiso 1 1 calc R U . . .
C5 C -0.8761(11) 1.5906(9) 0.5838(6) 0.037(3) Uani 1 1 d . . . . .
H5A H -0.879543 1.555962 0.535813 0.044 Uiso 1 1 calc R U . . .
H5B H -0.978123 1.551923 0.598166 0.044 Uiso 1 1 calc R U . . .
C6 C -0.7453(10) 1.5614(9) 0.6183(5) 0.0265(19) Uani 1 1 d . . . . .
H6A H -0.787645 1.523397 0.653294 0.032 Uiso 1 1 calc R U . . .
H6B H -0.705388 1.501509 0.586336 0.032 Uiso 1 1 calc R U . . .
C7 C -0.6962(11) 1.7840(10) 0.5714(5) 0.033(2) Uani 1 1 d . . . . .
H7A H -0.665805 1.875291 0.585943 0.040 Uiso 1 1 calc R U . . .
H7B H -0.712373 1.757223 0.522928 0.040 Uiso 1 1 calc R U . . .
C8 C -0.5661(11) 1.7379(9) 0.5948(5) 0.028(2) Uani 1 1 d . . . . .
H8A H -0.540725 1.678042 0.557363 0.034 Uiso 1 1 calc R U . . .
H8B H -0.470878 1.808572 0.610823 0.034 Uiso 1 1 calc R U . . .
C9 C -0.8237(11) 1.7825(10) 0.6742(4) 0.031(2) Uani 1 1 d . . . . .
H9A H -0.915100 1.740955 0.694228 0.037 Uiso 1 1 calc R U . . .
H9B H -0.813087 1.871927 0.686341 0.037 Uiso 1 1 calc R U . . .
C10 C -0.6727(11) 1.7609(9) 0.7000(4) 0.027(2) Uani 1 1 d . . . . .
H10A H -0.591232 1.841299 0.716474 0.032 Uiso 1 1 calc R U . . .
H10B H -0.696004 1.723963 0.736934 0.032 Uiso 1 1 calc R U . . .
C11 C 0.352(3) 0.8027(14) 0.9504(9) 0.109(8) Uani 1 1 d . . . . .
H11A H 0.349448 0.715851 0.940725 0.164 Uiso 1 1 calc R U . . .
H11B H 0.446338 0.854316 0.979285 0.164 Uiso 1 1 calc R U . . .
H11C H 0.259493 0.814116 0.972240 0.164 Uiso 1 1 calc R U . . .
C12 C 0.354(2) 0.8377(13) 0.8906(7) 0.070(4) Uani 1 1 d . . . . .
H12A H 0.259564 0.785351 0.861112 0.084 Uiso 1 1 calc R U . . .
H12B H 0.446908 0.825659 0.868175 0.084 Uiso 1 1 calc R U . . .
C13 C 0.2867(11) 1.0037(10) 0.8623(5) 0.032(2) Uani 1 1 d . . . . .
C14 C 0.3119(11) 1.1447(9) 0.8888(5) 0.029(2) Uani 1 1 d . . . . .
H14A H 0.325731 1.167465 0.937299 0.035 Uiso 1 1 calc R U . . .
H14B H 0.410093 1.188503 0.873710 0.035 Uiso 1 1 calc R U . . .
C15 C 0.1724(12) 1.1844(11) 0.7950(5) 0.035(2) Uani 1 1 d . . . . .
H15A H 0.271832 1.235734 0.784506 0.042 Uiso 1 1 calc R U . . .
H15B H 0.154245 1.098244 0.768132 0.042 Uiso 1 1 calc R U . . .
C16 C 0.0373(12) 1.2325(10) 0.7801(4) 0.030(2) Uani 1 1 d . . . . .
H16A H 0.077104 1.299503 0.758944 0.036 Uiso 1 1 calc R U . . .
H16B H -0.042586 1.164850 0.748682 0.036 Uiso 1 1 calc R U . . .
C17 C 0.0226(10) 1.1158(8) 0.8828(5) 0.026(2) Uani 1 1 d . . . . .
H17A H 0.026352 1.113247 0.929046 0.031 Uiso 1 1 calc R U . . .
H17B H -0.004370 1.030013 0.854311 0.031 Uiso 1 1 calc R U . . .
C18 C -0.1025(11) 1.1769(9) 0.8698(5) 0.029(2) Uani 1 1 d . . . . .
H18A H -0.190967 1.113886 0.840559 0.035 Uiso 1 1 calc R U . . .
H18B H -0.142846 1.210310 0.911719 0.035 Uiso 1 1 calc R U . . .
C19 C 0.2141(12) 1.3230(9) 0.9074(5) 0.032(2) Uani 1 1 d . . . . .
H19A H 0.319264 1.370943 0.900046 0.039 Uiso 1 1 calc R U . . .
H19B H 0.212588 1.328551 0.954732 0.039 Uiso 1 1 calc R U . . .
C20 C 0.0905(11) 1.3781(8) 0.8867(5) 0.026(2) Uani 1 1 d . . . . .
H20A H 0.043761 1.415375 0.925964 0.032 Uiso 1 1 calc R U . . .
H20B H 0.141047 1.444083 0.866185 0.032 Uiso 1 1 calc R U . . .
O1 O 0.2134(12) 1.2439(9) 0.6376(6) 0.076(3) Uani 1 1 d . . . . .
H1D H 0.171448 1.182865 0.660739 0.114 Uiso 1 1 d R U . . .
H1E H 0.213848 1.175135 0.603199 0.114 Uiso 1 1 d R U . . .
O2 O -0.0353(11) 1.3073(9) 0.5852(5) 0.066(3) Uani 1 1 d . . . . .
H2C H -0.125480 1.338479 0.588804 0.100 Uiso 1 1 d R U . . .
H2D H 0.018310 1.334109 0.619054 0.100 Uiso 1 1 d R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.6849(17) . ?
I1 Cu5 2.6212(16) . ?
I2 Cu1 2.6588(18) . ?
I2 Cu4 2.6191(16) . ?
I3 Cu2 2.5153(16) . ?
I3 Cu5 2.6112(14) . ?
I4 Cu1 2.6855(17) . ?
I4 Cu2 2.636(2) . ?
I4 Cu4 2.7241(16) . ?
I5 Cu1 2.6965(19) . ?
I5 Cu3 2.648(2) . ?
I5 Cu5 2.6817(15) . ?
I6 Cu2 2.6069(19) . ?
I6 Cu3 2.591(2) . ?
I7 Cu3 2.5045(17) . ?
I7 Cu4 2.6291(16) . ?
Cu1 Cu4 2.760(2) . ?
Cu1 Cu5 2.850(2) . ?
Cu2 Cu3 2.524(2) . ?
Cu2 Cu5 2.790(2) . ?
Cu3 Cu4 2.856(3) . ?
Cu4 N3 2.139(7) . ?
Cu5 N2 2.149(7) . ?
O3 C3 1.204(13) . ?
O4 C2 1.488(15) . ?
O4 C3 1.341(12) . ?
O5 C13 1.165(12) . ?
O6 C12 1.480(15) . ?
O6 C13 1.301(12) . ?
N1 C4 1.511(12) . ?
N1 C5 1.514(13) . ?
N1 C7 1.514(12) . ?
N1 C9 1.502(11) . ?
N2 C6 1.503(11) . ?
N2 C8 1.464(11) . ?
N2 C10 1.468(12) . ?
N3 C16 1.453(12) . ?
N3 C18 1.486(11) . ?
N3 C20 1.497(11) . ?
N4 C14 1.504(11) . ?
N4 C15 1.530(11) . ?
N4 C17 1.511(11) . ?
N4 C19 1.485(13) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C1 C2 1.454(18) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C3 C4 1.473(16) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 C6 1.523(13) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 C8 1.528(13) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 C10 1.547(13) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C11 C12 1.42(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C13 C14 1.536(14) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 C16 1.519(14) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 C18 1.533(13) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 C20 1.528(13) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
O1 H1D 0.9564 . ?
O1 H1E 0.9287 . ?
O2 H2C 0.9634 . ?
O2 H2D 0.7891 . ?

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
Cu5 I1 Cu1 64.95(5) . . ?
Cu4 I2 Cu1 63.05(5) . . ?
Cu2 I3 Cu5 65.91(5) . . ?
Cu1 I4 Cu4 61.35(5) . . ?
Cu2 I4 Cu1 72.58(6) . . ?
Cu2 I4 Cu4 104.75(6) . . ?
Cu3 I5 Cu1 72.01(7) . . ?
Cu3 I5 Cu5 103.58(6) . . ?
Cu5 I5 Cu1 63.99(5) . . ?
Cu3 I6 Cu2 58.10(6) . . ?
Cu3 I7 Cu4 67.56(7) . . ?
I1 Cu1 I4 107.07(6) . . ?
I1 Cu1 I5 106.20(6) . . ?
I1 Cu1 Cu4 152.54(8) . . ?
I1 Cu1 Cu5 56.44(4) . . ?
I2 Cu1 I1 111.17(7) . . ?
I2 Cu1 I4 107.75(6) . . ?
I2 Cu1 I5 110.88(6) . . ?
I2 Cu1 Cu4 57.77(5) . . ?
I2 Cu1 Cu5 151.92(7) . . ?
I4 Cu1 I5 113.74(7) . . ?
I4 Cu1 Cu4 60.01(5) . . ?
I4 Cu1 Cu5 100.22(6) . . ?
I5 Cu1 Cu4 101.26(7) . . ?
I5 Cu1 Cu5 57.75(5) . . ?
Cu4 Cu1 Cu5 144.80(8) . . ?
I3 Cu2 I4 125.06(8) . . ?
I3 Cu2 I6 116.54(8) . . ?
I3 Cu2 Cu3 152.94(12) . . ?
I3 Cu2 Cu5 58.70(5) . . ?
I4 Cu2 Cu5 103.04(7) . . ?
I6 Cu2 I4 109.64(6) . . ?
I6 Cu2 Cu5 137.99(10) . . ?
Cu3 Cu2 I4 76.70(8) . . ?
Cu3 Cu2 I6 60.63(6) . . ?
Cu3 Cu2 Cu5 103.90(9) . . ?
I5 Cu3 Cu4 100.00(7) . . ?
I6 Cu3 I5 112.24(7) . . ?
I6 Cu3 Cu4 138.64(10) . . ?
I7 Cu3 I5 118.40(7) . . ?
I7 Cu3 I6 120.28(8) . . ?
I7 Cu3 Cu2 156.74(13) . . ?
I7 Cu3 Cu4 58.30(5) . . ?
Cu2 Cu3 I5 77.24(7) . . ?
Cu2 Cu3 I6 61.26(6) . . ?
Cu2 Cu3 Cu4 104.03(10) . . ?
I2 Cu4 I4 107.77(5) . . ?
I2 Cu4 I7 121.03(6) . . ?
I2 Cu4 Cu1 59.18(5) . . ?
I2 Cu4 Cu3 114.41(6) . . ?
I4 Cu4 Cu1 58.64(5) . . ?
I4 Cu4 Cu3 70.01(6) . . ?
I7 Cu4 I4 116.11(6) . . ?
I7 Cu4 Cu1 115.38(7) . . ?
I7 Cu4 Cu3 54.14(5) . . ?
Cu1 Cu4 Cu3 68.01(6) . . ?
N3 Cu4 I2 108.2(2) . . ?
N3 Cu4 I4 100.17(19) . . ?
N3 Cu4 I7 100.9(2) . . ?
N3 Cu4 Cu1 143.1(2) . . ?
N3 Cu4 Cu3 137.3(2) . . ?
I1 Cu5 I5 108.48(5) . . ?
I1 Cu5 Cu1 58.61(5) . . ?
I1 Cu5 Cu2 110.20(7) . . ?
I3 Cu5 I1 119.16(6) . . ?
I3 Cu5 I5 117.58(5) . . ?
I3 Cu5 Cu1 118.02(6) . . ?
I3 Cu5 Cu2 55.39(4) . . ?
I5 Cu5 Cu1 58.26(5) . . ?
I5 Cu5 Cu2 72.32(5) . . ?
Cu2 Cu5 Cu1 67.90(6) . . ?
N2 Cu5 I1 106.3(2) . . ?
N2 Cu5 I3 100.1(2) . . ?
N2 Cu5 I5 102.9(2) . . ?
N2 Cu5 Cu1 141.8(2) . . ?
N2 Cu5 Cu2 142.8(2) . . ?
C3 O4 C2 115.2(9) . . ?
C13 O6 C12 117.8(9) . . ?
C4 N1 C5 106.7(7) . . ?
C4 N1 C7 113.2(7) . . ?
C7 N1 C5 107.5(8) . . ?
C9 N1 C4 112.0(7) . . ?
C9 N1 C5 108.4(7) . . ?
C9 N1 C7 108.8(7) . . ?
C6 N2 Cu5 109.9(5) . . ?
C8 N2 Cu5 112.4(6) . . ?
C8 N2 C6 107.1(7) . . ?
C8 N2 C10 109.4(7) . . ?
C10 N2 Cu5 109.8(5) . . ?
C10 N2 C6 108.2(7) . . ?
C16 N3 Cu4 112.1(5) . . ?
C16 N3 C18 109.3(7) . . ?
C16 N3 C20 107.4(7) . . ?
C18 N3 Cu4 110.4(5) . . ?
C18 N3 C20 108.0(7) . . ?
C20 N3 Cu4 109.6(5) . . ?
C14 N4 C15 112.7(8) . . ?
C14 N4 C17 111.3(7) . . ?
C17 N4 C15 107.8(7) . . ?
C19 N4 C14 107.3(7) . . ?
C19 N4 C15 108.2(7) . . ?
C19 N4 C17 109.4(7) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
O4 C2 H2A 110.7 . . ?
O4 C2 H2B 110.7 . . ?
C1 C2 O4 105.1(12) . . ?
C1 C2 H2A 110.7 . . ?
C1 C2 H2B 110.7 . . ?
H2A C2 H2B 108.8 . . ?
O3 C3 O4 124.0(10) . . ?
O3 C3 C4 128.8(10) . . ?
O4 C3 C4 107.3(9) . . ?
N1 C4 H4A 108.4 . . ?
N1 C4 H4B 108.4 . . ?
C3 C4 N1 115.3(8) . . ?
C3 C4 H4A 108.4 . . ?
C3 C4 H4B 108.4 . . ?
H4A C4 H4B 107.5 . . ?
N1 C5 H5A 109.6 . . ?
N1 C5 H5B 109.6 . . ?
N1 C5 C6 110.1(7) . . ?
H5A C5 H5B 108.2 . . ?
C6 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
N2 C6 C5 110.4(7) . . ?
N2 C6 H6A 109.6 . . ?
N2 C6 H6B 109.6 . . ?
C5 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
N1 C7 H7A 110.0 . . ?
N1 C7 H7B 110.0 . . ?
N1 C7 C8 108.7(7) . . ?
H7A C7 H7B 108.3 . . ?
C8 C7 H7A 110.0 . . ?
C8 C7 H7B 110.0 . . ?
N2 C8 C7 112.0(8) . . ?
N2 C8 H8A 109.2 . . ?
N2 C8 H8B 109.2 . . ?
C7 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
N1 C9 H9A 110.0 . . ?
N1 C9 H9B 110.0 . . ?
N1 C9 C10 108.6(8) . . ?
H9A C9 H9B 108.3 . . ?
C10 C9 H9A 110.0 . . ?
C10 C9 H9B 110.0 . . ?
N2 C10 C9 111.6(7) . . ?
N2 C10 H10A 109.3 . . ?
N2 C10 H10B 109.3 . . ?
C9 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
O6 C12 H12A 109.8 . . ?
O6 C12 H12B 109.8 . . ?
C11 C12 O6 109.3(13) . . ?
C11 C12 H12A 109.8 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.3 . . ?
O5 C13 O6 126.8(10) . . ?
O5 C13 C14 125.8(9) . . ?
O6 C13 C14 107.4(8) . . ?
N4 C14 C13 115.4(7) . . ?
N4 C14 H14A 108.4 . . ?
N4 C14 H14B 108.4 . . ?
C13 C14 H14A 108.4 . . ?
C13 C14 H14B 108.4 . . ?
H14A C14 H14B 107.5 . . ?
N4 C15 H15A 110.0 . . ?
N4 C15 H15B 110.0 . . ?
H15A C15 H15B 108.4 . . ?
C16 C15 N4 108.3(8) . . ?
C16 C15 H15A 110.0 . . ?
C16 C15 H15B 110.0 . . ?
N3 C16 C15 113.0(7) . . ?
N3 C16 H16A 109.0 . . ?
N3 C16 H16B 109.0 . . ?
C15 C16 H16A 109.0 . . ?
C15 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
N4 C17 H17A 109.9 . . ?
N4 C17 H17B 109.9 . . ?
N4 C17 C18 109.0(7) . . ?
H17A C17 H17B 108.3 . . ?
C18 C17 H17A 109.9 . . ?
C18 C17 H17B 109.9 . . ?
N3 C18 C17 111.4(7) . . ?
N3 C18 H18A 109.4 . . ?
N3 C18 H18B 109.4 . . ?
C17 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
N4 C19 H19A 109.6 . . ?
N4 C19 H19B 109.6 . . ?
N4 C19 C20 110.3(7) . . ?
H19A C19 H19B 108.1 . . ?
C20 C19 H19A 109.6 . . ?
C20 C19 H19B 109.6 . . ?
N3 C20 C19 110.6(7) . . ?
N3 C20 H20A 109.5 . . ?
N3 C20 H20B 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
H1D O1 H1E 83.8 . . ?
H2C O2 H2D 109.9 . . ?

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
Cu4 N3 C16 C15 176.5(7) . . . . ?
Cu4 N3 C18 C17 177.2(6) . . . . ?
Cu4 N3 C20 C19 175.5(6) . . . . ?
Cu5 N2 C6 C5 -175.5(7) . . . . ?
Cu5 N2 C8 C7 -173.0(6) . . . . ?
Cu5 N2 C10 C9 -172.8(6) . . . . ?
O3 C3 C4 N1 2.6(17) . . . . ?
O4 C3 C4 N1 -177.5(8) . . . . ?
O5 C13 C14 N4 31.3(15) . . . . ?
O6 C13 C14 N4 -149.6(9) . . . . ?
N1 C5 C6 N2 -10.3(11) . . . . ?
N1 C7 C8 N2 -11.6(11) . . . . ?
N1 C9 C10 N2 -10.0(10) . . . . ?
N4 C15 C16 N3 4.6(12) . . . . ?
N4 C17 C18 N3 7.7(11) . . . . ?
N4 C19 C20 N3 5.9(11) . . . . ?
C2 O4 C3 O3 -3.1(15) . . . . ?
C2 O4 C3 C4 176.9(9) . . . . ?
C3 O4 C2 C1 176.7(10) . . . . ?
C4 N1 C5 C6 -173.7(8) . . . . ?
C4 N1 C7 C8 -169.8(8) . . . . ?
C4 N1 C9 C10 -178.4(7) . . . . ?
C5 N1 C4 C3 177.8(9) . . . . ?
C5 N1 C7 C8 -52.2(10) . . . . ?
C5 N1 C9 C10 64.2(9) . . . . ?
C6 N2 C8 C7 66.3(10) . . . . ?
C6 N2 C10 C9 -52.9(9) . . . . ?
C7 N1 C4 C3 -64.1(11) . . . . ?
C7 N1 C5 C6 64.6(10) . . . . ?
C7 N1 C9 C10 -52.5(10) . . . . ?
C8 N2 C6 C5 -53.1(10) . . . . ?
C8 N2 C10 C9 63.4(9) . . . . ?
C9 N1 C4 C3 59.4(11) . . . . ?
C9 N1 C5 C6 -52.9(10) . . . . ?
C9 N1 C7 C8 65.0(10) . . . . ?
C10 N2 C6 C5 64.7(9) . . . . ?
C10 N2 C8 C7 -50.8(10) . . . . ?
C12 O6 C13 O5 0(2) . . . . ?
C12 O6 C13 C14 -178.7(12) . . . . ?
C13 O6 C12 C11 -147.2(16) . . . . ?
C14 N4 C15 C16 179.9(8) . . . . ?
C14 N4 C17 C18 172.7(8) . . . . ?
C14 N4 C19 C20 177.0(8) . . . . ?
C15 N4 C14 C13 -70.1(10) . . . . ?
C15 N4 C17 C18 -63.2(10) . . . . ?
C15 N4 C19 C20 55.1(10) . . . . ?
C16 N3 C18 C17 53.5(10) . . . . ?
C16 N3 C20 C19 -62.6(9) . . . . ?
C17 N4 C14 C13 51.1(11) . . . . ?
C17 N4 C15 C16 56.7(10) . . . . ?
C17 N4 C19 C20 -62.1(9) . . . . ?
C18 N3 C16 C15 -60.8(10) . . . . ?
C18 N3 C20 C19 55.2(10) . . . . ?
C19 N4 C14 C13 170.9(8) . . . . ?
C19 N4 C15 C16 -61.5(10) . . . . ?
C19 N4 C17 C18 54.2(9) . . . . ?
C20 N3 C16 C15 56.1(10) . . . . ?
C20 N3 C18 C17 -63.0(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_20240529_wq_lzz37_0m
_database_code_depnum_ccdc_archive 'CCDC 2503475'
loop_
_audit_author_name
_audit_author_address
'Zhenzhong LU'
;Nanjing Tech University
China
;
_audit_update_record             
;
2025-11-17 deposited with the CCDC.	2026-05-20 downloaded from the CCDC.
;
_audit_creation_date             2025-06-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C18 H34 Cu5 I7 N4, 0.5(H4 O2), 0.5(C6 H14 N2 O2)'
_chemical_formula_sum            'C21 H43 Cu5 I7 N5 O2'
_chemical_formula_weight         1603.60
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           8
_space_group_name_H-M_alt        'C 1 m 1'
_space_group_name_Hall           'C -2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'

_cell_length_a                   15.1079(12)
_cell_length_b                   16.0103(12)
_cell_length_c                   8.8140(7)
_cell_angle_alpha                90
_cell_angle_beta                 115.038(3)
_cell_angle_gamma                90
_cell_volume                     1931.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9935
_cell_measurement_temperature    223.0
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      2.55
_shelx_estimated_absorpt_T_max   0.461
_shelx_estimated_absorpt_T_min   0.368
_exptl_absorpt_coefficient_mu    8.329
_exptl_absorpt_correction_T_max  0.413
_exptl_absorpt_correction_T_min  0.305
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1264 before and 0.0637 after correction.
The Ratio of minimum to maximum transmission is 0.6942.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.757
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            29311
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         1.957
_diffrn_ambient_temperature      223.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.989
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                4419
_reflns_number_total             4585
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.262
_refine_diff_density_min         -2.224
_refine_diff_density_rms         0.160
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.12(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         4585
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0287
_refine_ls_restrained_S_all      1.064
_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)+(0.0451P)²+6.5029P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0770
_refine_ls_wR_factor_ref         0.0782
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.88(5)
 0.12(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
3. Others
 Fixed Sof: H1D(0.5) H10B(0.5) H10C(0.5) H12B(0.5) H12C(0.5)
4.a Riding coordinates:
 O1(H1C,H1D)
4.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B)
4.c Me refined with riding coordinates:
 C10(H10A,H10B,H10C), C12(H12A,H12B,H12C)
4.d Aromatic/amide H refined with riding coordinates:
 C8(H8), C11(H11)
4.e X=CH2 refined with riding coordinates:
 C9(H9A,H9B)
;
_atom_sites_solution_hydrogens   mixed
_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 0.46524(6) -0.500000 0.00292(10) 0.03070(19) Uani 1 2 d S T P . .
I2 I 0.26986(4) -0.36598(4) 0.15413(7) 0.03478(16) Uani 1 1 d . . . . .
I3 I 0.57736(4) -0.26818(4) 0.36434(7) 0.03333(15) Uani 1 1 d . . . . .
I4 I 0.73006(8) -0.500000 0.37368(15) 0.0484(3) Uani 1 2 d S T P . .
I5 I 0.51265(6) -0.500000 0.55754(9) 0.02813(18) Uani 1 2 d S T P . .
Cu1 Cu 0.43938(9) -0.35365(8) 0.40199(15) 0.0340(3) Uani 1 1 d . . . . .
Cu2 Cu 0.38083(15) -0.500000 0.2125(3) 0.0409(4) Uani 1 2 d S T P . .
Cu3 Cu 0.57162(12) -0.42163(10) 0.3015(3) 0.0650(5) Uani 1 1 d . . . . .
N1 N 0.4195(6) -0.2852(5) 0.5940(10) 0.0272(15) Uani 1 1 d . . . . .
N2 N 0.3930(6) -0.2015(6) 0.8217(10) 0.0313(17) Uani 1 1 d . . . . .
C1 C 0.5127(7) -0.2815(8) 0.7504(13) 0.039(2) Uani 1 1 d . . . . .
H1A H 0.565862 -0.262190 0.723272 0.047 Uiso 1 1 calc R U . . .
H1B H 0.529399 -0.337356 0.799702 0.047 Uiso 1 1 calc R U . . .
C2 C 0.5013(8) -0.2219(11) 0.8759(15) 0.053(4) Uani 1 1 d . . . . .
H2A H 0.537639 -0.170338 0.882458 0.064 Uiso 1 1 calc R U . . .
H2B H 0.528085 -0.247704 0.987186 0.064 Uiso 1 1 calc R U . . .
C3 C 0.3855(8) -0.2004(7) 0.5363(13) 0.035(2) Uani 1 1 d . . . . .
H3A H 0.327357 -0.203289 0.429532 0.042 Uiso 1 1 calc R U . . .
H3B H 0.436419 -0.170400 0.517045 0.042 Uiso 1 1 calc R U . . .
C4 C 0.3608(9) -0.1516(7) 0.6638(14) 0.040(2) Uani 1 1 d . . . . .
H4A H 0.394149 -0.097449 0.687248 0.047 Uiso 1 1 calc R U . . .
H4B H 0.290242 -0.141542 0.617985 0.047 Uiso 1 1 calc R U . . .
C5 C 0.3449(7) -0.3245(6) 0.6368(13) 0.033(2) Uani 1 1 d . . . . .
H5A H 0.362942 -0.382867 0.668591 0.039 Uiso 1 1 calc R U . . .
H5B H 0.281994 -0.324180 0.538039 0.039 Uiso 1 1 calc R U . . .
C6 C 0.3337(9) -0.2789(7) 0.7821(15) 0.041(2) Uani 1 1 d . . . . .
H6A H 0.264888 -0.265043 0.749729 0.049 Uiso 1 1 calc R U . . .
H6B H 0.355869 -0.315148 0.880895 0.049 Uiso 1 1 calc R U . . .
C7 C 0.3808(9) -0.1517(8) 0.9602(14) 0.046(3) Uani 1 1 d . . . . .
H7A H 0.398190 -0.188144 1.058027 0.056 Uiso 1 1 calc R U . . .
H7B H 0.427610 -0.105413 0.993062 0.056 Uiso 1 1 calc R U . . .
C8 C 0.2835(9) -0.1176(8) 0.9177(15) 0.046(3) Uani 1 1 d . . . . .
H8 H 0.252816 -0.087796 0.816829 0.055 Uiso 1 1 calc R U . . .
C9 C 0.2375(10) -0.1260(9) 1.0109(18) 0.051(3) Uani 1 1 d . . . . .
H9A H 0.266431 -0.155493 1.112399 0.061 Uiso 1 1 calc R U . . .
H9B H 0.174901 -0.102694 0.977315 0.061 Uiso 1 1 calc R U . . .
O1 O 0.5439(11) 0.000000 0.999(2) 0.081(5) Uani 1 2 d S T P . .
H1C H 0.519276 0.000000 0.896205 0.122 Uiso 1 2 d R U P . .
H1D H 0.603116 0.023130 1.033365 0.122 Uiso 0.5 1 d R U P . .
O2 O 0.5291(14) 0.000000 1.697(2) 0.100(7) Uani 1 2 d S T P . .
N3 N 0.5882(11) 0.000000 1.499(2) 0.049(3) Uani 1 2 d S T P . .
C10 C 0.4947(18) 0.000000 1.362(3) 0.102(12) Uani 1 2 d S T P . .
H10A H 0.501827 0.000000 1.257781 0.152 Uiso 0.5 1 calc R U P A -1
H10B H 0.459045 -0.049468 1.367489 0.152 Uiso 0.5 1 calc R U P A -1
H10C H 0.459045 0.049468 1.367489 0.152 Uiso 0.5 1 calc R U P A -1
C11 C 0.5967(18) 0.000000 1.648(4) 0.087(9) Uani 1 2 d S T P . .
H11 H 0.660828 0.000000 1.732926 0.105 Uiso 1 2 calc R U P . .
C12 C 0.674(2) 0.000000 1.456(4) 0.102(11) Uani 1 2 d S T P . .
H12A H 0.651308 0.000000 1.334943 0.154 Uiso 0.5 1 calc R U P B -1
H12B H 0.713362 0.049468 1.502172 0.154 Uiso 0.5 1 calc R U P B -1
H12C H 0.713362 -0.049468 1.502172 0.154 Uiso 0.5 1 calc R U P B -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
I1 Cu2 2.652(2) . ?
I1 Cu3 2.739(2) . ?
I1 Cu3 2.739(2) 2_545 ?
I2 Cu1 2.5758(14) . ?
I2 Cu2 2.6361(13) . ?
I3 Cu1 2.6293(14) . ?
I3 Cu3 2.5119(17) . ?
I4 Cu3 2.5337(18) 2_545 ?
I4 Cu3 2.5337(18) . ?
I5 Cu1 2.7038(14) 2_545 ?
I5 Cu1 2.7038(14) . ?
I5 Cu2 2.844(2) . ?
I5 Cu3 3.027(2) 2_545 ?
I5 Cu3 3.027(2) . ?
Cu1 Cu2 2.7948(17) . ?
Cu1 Cu3 2.731(2) . ?
Cu1 N1 2.141(8) . ?
Cu2 Cu3 2.930(3) 2_545 ?
Cu2 Cu3 2.930(2) . ?
Cu3 Cu3 2.510(3) 2_545 ?
N1 C1 1.498(12) . ?
N1 C3 1.466(13) . ?
N1 C5 1.473(13) . ?
N2 C2 1.532(13) . ?
N2 C4 1.496(13) . ?
N2 C6 1.482(14) . ?
N2 C7 1.533(13) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 C2 1.525(15) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 C4 1.539(16) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 C6 1.544(14) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 C8 1.461(16) . ?
C8 H8 0.9400 . ?
C8 C9 1.289(19) . ?
C9 H9A 0.9400 . ?
C9 H9B 0.9400 . ?
O1 H1C 0.8240 . ?
O1 H1D 0.8944 . ?
O1 H1D 0.8944 2 ?
O2 C11 1.26(3) . ?
N3 C10 1.42(3) . ?
N3 C11 1.27(4) . ?
N3 C12 1.50(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 H11 0.9400 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?

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 I1 Cu3 65.82(6) . 2_545 ?
Cu2 I1 Cu3 65.82(6) . . ?
Cu3 I1 Cu3 54.53(8) 2_545 . ?
Cu1 I2 Cu2 64.84(5) . . ?
Cu3 I3 Cu1 64.13(5) . . ?
Cu3 I4 Cu3 59.37(8) . 2_545 ?
Cu1 I5 Cu1 120.13(6) 2_545 . ?
Cu1 I5 Cu2 60.44(3) 2_545 . ?
Cu1 I5 Cu2 60.44(3) . . ?
Cu1 I5 Cu3 56.58(4) 2_545 2_545 ?
Cu1 I5 Cu3 99.65(5) 2_545 . ?
Cu1 I5 Cu3 99.65(5) . 2_545 ?
Cu1 I5 Cu3 56.58(4) . . ?
Cu2 I5 Cu3 59.78(5) . . ?
Cu2 I5 Cu3 59.78(5) . 2_545 ?
Cu3 I5 Cu3 48.97(6) 2_545 . ?
I2 Cu1 I3 119.32(5) . . ?
I2 Cu1 I5 114.23(5) . . ?
I2 Cu1 Cu2 58.62(5) . . ?
I2 Cu1 Cu3 107.19(6) . . ?
I3 Cu1 I5 109.80(5) . . ?
I3 Cu1 Cu2 115.36(6) . . ?
I3 Cu1 Cu3 55.85(5) . . ?
I5 Cu1 Cu2 62.26(5) . . ?
I5 Cu1 Cu3 67.70(6) . . ?
Cu3 Cu1 Cu2 64.03(6) . . ?
N1 Cu1 I2 106.7(2) . . ?
N1 Cu1 I3 102.6(2) . . ?
N1 Cu1 I5 101.9(2) . . ?
N1 Cu1 Cu2 141.8(2) . . ?
N1 Cu1 Cu3 145.8(2) . . ?
I1 Cu2 I5 114.79(7) . . ?
I1 Cu2 Cu1 106.99(5) . . ?
I1 Cu2 Cu1 107.00(5) . 2_545 ?
I1 Cu2 Cu3 58.51(6) . . ?
I1 Cu2 Cu3 58.51(6) . 2_545 ?
I2 Cu2 I1 108.51(6) 2_545 . ?
I2 Cu2 I1 108.51(6) . . ?
I2 Cu2 I2 108.97(8) 2_545 . ?
I2 Cu2 I5 107.97(5) . . ?
I2 Cu2 I5 107.97(5) 2_545 . ?
I2 Cu2 Cu1 56.54(3) 2_545 2_545 ?
I2 Cu2 Cu1 56.54(3) . . ?
I2 Cu2 Cu1 144.43(8) 2_545 . ?
I2 Cu2 Cu1 144.43(8) . 2_545 ?
I2 Cu2 Cu3 100.14(4) 2_545 2_545 ?
I2 Cu2 Cu3 100.14(4) . . ?
I2 Cu2 Cu3 150.83(6) . 2_545 ?
I2 Cu2 Cu3 150.83(6) 2_545 . ?
I5 Cu2 Cu3 63.22(7) . 2_545 ?
I5 Cu2 Cu3 63.22(7) . . ?
Cu1 Cu2 I5 57.30(5) . . ?
Cu1 Cu2 I5 57.30(5) 2_545 . ?
Cu1 Cu2 Cu1 113.94(9) 2_545 . ?
Cu1 Cu2 Cu3 99.93(8) . 2_545 ?
Cu1 Cu2 Cu3 99.93(8) 2_545 . ?
Cu1 Cu2 Cu3 56.93(5) 2_545 2_545 ?
Cu1 Cu2 Cu3 56.93(5) . . ?
Cu3 Cu2 Cu3 50.71(7) 2_545 . ?
I1 Cu3 I5 106.75(6) . . ?
I1 Cu3 Cu2 55.66(5) . . ?
I3 Cu3 I1 127.69(9) . . ?
I3 Cu3 I4 119.22(7) . . ?
I3 Cu3 I5 103.56(7) . . ?
I3 Cu3 Cu1 60.02(5) . . ?
I3 Cu3 Cu2 114.58(6) . . ?
I4 Cu3 I1 97.03(6) . . ?
I4 Cu3 I5 98.76(7) . . ?
I4 Cu3 Cu1 149.19(11) . . ?
I4 Cu3 Cu2 124.96(6) . . ?
Cu1 Cu3 I1 106.37(7) . . ?
Cu1 Cu3 I5 55.72(5) . . ?
Cu1 Cu3 Cu2 59.04(5) . . ?
Cu2 Cu3 I5 57.00(6) . . ?
Cu3 Cu3 I1 62.73(4) 2_545 . ?
Cu3 Cu3 I3 167.97(6) 2_545 . ?
Cu3 Cu3 I4 60.32(4) 2_545 . ?
Cu3 Cu3 I5 65.51(3) 2_545 . ?
Cu3 Cu3 Cu1 113.48(5) 2_545 . ?
Cu3 Cu3 Cu2 64.64(3) 2_545 . ?
C1 N1 Cu1 110.9(6) . . ?
C3 N1 Cu1 110.2(6) . . ?
C3 N1 C1 109.7(8) . . ?
C3 N1 C5 106.9(8) . . ?
C5 N1 Cu1 111.3(6) . . ?
C5 N1 C1 107.8(8) . . ?
C2 N2 C7 109.6(8) . . ?
C4 N2 C2 106.8(9) . . ?
C4 N2 C7 111.2(8) . . ?
C6 N2 C2 110.8(9) . . ?
C6 N2 C4 107.5(9) . . ?
C6 N2 C7 111.0(9) . . ?
N1 C1 H1A 109.7 . . ?
N1 C1 H1B 109.7 . . ?
N1 C1 C2 110.0(8) . . ?
H1A C1 H1B 108.2 . . ?
C2 C1 H1A 109.7 . . ?
C2 C1 H1B 109.7 . . ?
N2 C2 H2A 109.7 . . ?
N2 C2 H2B 109.7 . . ?
C1 C2 N2 109.9(8) . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
N1 C3 H3A 109.2 . . ?
N1 C3 H3B 109.2 . . ?
N1 C3 C4 112.0(8) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
N2 C4 C3 108.9(8) . . ?
N2 C4 H4A 109.9 . . ?
N2 C4 H4B 109.9 . . ?
C3 C4 H4A 109.9 . . ?
C3 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
N1 C5 H5A 109.2 . . ?
N1 C5 H5B 109.2 . . ?
N1 C5 C6 112.0(8) . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
N2 C6 C5 108.9(8) . . ?
N2 C6 H6A 109.9 . . ?
N2 C6 H6B 109.9 . . ?
C5 C6 H6A 109.9 . . ?
C5 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
N2 C7 H7A 108.3 . . ?
N2 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
C8 C7 N2 115.9(9) . . ?
C8 C7 H7A 108.3 . . ?
C8 C7 H7B 108.3 . . ?
C7 C8 H8 118.2 . . ?
C9 C8 C7 123.6(12) . . ?
C9 C8 H8 118.2 . . ?
C8 C9 H9A 120.0 . . ?
C8 C9 H9B 120.0 . . ?
H9A C9 H9B 120.0 . . ?
H1C O1 H1D 106.9 . . ?
H1C O1 H1D 106.9 . 2 ?
H1D O1 H1D 48.9 . 2 ?
C10 N3 C12 116.5(19) . . ?
C11 N3 C10 120.5(18) . . ?
C11 N3 C12 123(2) . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2 C11 N3 128(3) . . ?
O2 C11 H11 116.1 . . ?
N3 C11 H11 116.1 . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C1 C2 171.5(9) . . . . ?
Cu1 N1 C3 C4 174.5(7) . . . . ?
Cu1 N1 C5 C6 176.8(7) . . . . ?
N1 C1 C2 N2 13.7(15) . . . . ?
N1 C3 C4 N2 8.4(13) . . . . ?
N1 C5 C6 N2 7.3(12) . . . . ?
N2 C7 C8 C9 130.9(13) . . . . ?
C1 N1 C3 C4 -63.2(11) . . . . ?
C1 N1 C5 C6 55.0(11) . . . . ?
C2 N2 C4 C3 54.1(12) . . . . ?
C2 N2 C6 C5 -60.6(11) . . . . ?
C2 N2 C7 C8 171.8(12) . . . . ?
C3 N1 C1 C2 49.6(12) . . . . ?
C3 N1 C5 C6 -62.8(10) . . . . ?
C4 N2 C2 C1 -67.3(14) . . . . ?
C4 N2 C6 C5 55.6(10) . . . . ?
C4 N2 C7 C8 54.0(15) . . . . ?
C5 N1 C1 C2 -66.5(12) . . . . ?
C5 N1 C3 C4 53.4(11) . . . . ?
C6 N2 C2 C1 49.4(14) . . . . ?
C6 N2 C4 C3 -64.8(11) . . . . ?
C6 N2 C7 C8 -65.6(14) . . . . ?
C7 N2 C2 C1 172.1(11) . . . . ?
C7 N2 C4 C3 173.6(9) . . . . ?
C7 N2 C6 C5 177.4(9) . . . . ?
C10 N3 C11 O2 0.00(3) . . . . ?
C12 N3 C11 O2 180.000(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.88(5)
2 0.12(5)

