# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_cp1
_database_code_depnum_ccdc_archive 'CCDC 2214797'
loop_
_audit_author_name
_audit_author_address
WU
;Changzhou University
China
;
_audit_update_record             
;
2022-12-31 deposited with the CCDC.	2023-01-04 downloaded from the CCDC.
;
_audit_creation_date             2021-10-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H28 Cu4 I4 N8'
_chemical_formula_sum            'C28 H28 Cu4 I4 N8'
_chemical_formula_weight         1238.34
_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                   8.7406(3)
_cell_length_b                   10.0825(3)
_cell_length_c                   20.1649(6)
_cell_angle_alpha                85.02
_cell_angle_beta                 81.294(2)
_cell_angle_gamma                81.294(2)
_cell_volume                     1732.64(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    25789
_cell_measurement_temperature    99.9(7)
_cell_measurement_theta_max      29.3700
_cell_measurement_theta_min      2.0570
_shelx_estimated_absorpt_T_max   0.584
_shelx_estimated_absorpt_T_min   0.532
_exptl_absorpt_coefficient_mu    6.018
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62115
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.64a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.374
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_mounting_method   
'The title complex was mounted in a sealed capillary.'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.850
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            8031
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.309
_diffrn_reflns_theta_min         2.048
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(7)
_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 0.850
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00  86.00   0.50    0.30    --   10.29  57.00 -90.00  196
  2  ω    -64.00 -16.00   0.50    0.30    --  -11.46 114.00 -20.04   96
  3  ω    -63.00 -34.00   0.50    0.30    --  -11.46 111.00  31.00   58
  4  ω    -22.00   7.00   0.50    0.30    --   10.29  37.00 120.00   58
  5  ω    -38.00  64.00   0.50    0.30    --  -11.46  57.00   0.00  204
  6  ω     27.00  91.00   0.50    0.30    --   10.29  37.00 120.00  128
  7  ω     -7.00  34.00   0.50    0.30    --  -11.46 -99.00  90.00   82
  8  ω    -83.00   8.00   0.50    0.30    --  -11.46 -57.00  60.00  182
  9  ω    -87.00 -34.00   0.50    0.30    --  -11.46 -77.00-120.00  106
 10  ω    -31.00  21.00   0.50    0.30    --  -11.46 -77.00-120.00  104
 11  ω    -11.00  20.00   0.50    0.30    --  -11.46 -99.00 -60.00   62
 12  ω      1.00  28.00   0.50    0.30    --   10.29 -99.00   0.00   54
 13  ω     31.00  56.00   0.50    0.30    --   10.29 -99.00   0.00   50
 14  ω      7.00  62.00   0.50    0.30    --   10.29-111.00 -63.00  110
 15  ω     10.00  45.00   0.50    0.30    --   10.29 -77.00-150.00   70
 16  ω    -65.00   7.00   0.50    0.30    --   10.29 -77.00-150.00  144
 17  ω    -65.00  38.00   0.50    0.30    --   10.29 -57.00 150.00  206
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0132097000
_diffrn_orient_matrix_UB_12      0.0121753000
_diffrn_orient_matrix_UB_13      -0.0213989000
_diffrn_orient_matrix_UB_21      0.0316904000
_diffrn_orient_matrix_UB_22      -0.0202900000
_diffrn_orient_matrix_UB_23      -0.0111775000
_diffrn_orient_matrix_UB_31      -0.0738919000
_diffrn_orient_matrix_UB_32      -0.0108416000
_diffrn_orient_matrix_UB_33      -0.0033817000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6109
_reflns_number_total             8031
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         2.587
_refine_diff_density_min         -1.505
_refine_diff_density_rms         0.240
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         8031
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0453
_refine_ls_restrained_S_all      1.019
_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)+(0.0546P)²+11.0340P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1225
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5873(14)
 0.4127(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C11(H11A,H11B), C18(H18A,H18B), C25(H25A,H25B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23),
  C26(H26), C27(H27), C28(H28)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 -0.51359(6) -0.02233(6) -0.13779(3) 0.02639(14) Uani 1 1 d . . . . .
I2 I -0.44204(6) 0.02149(6) -0.36410(3) 0.02613(14) Uani 1 1 d . . . . .
I3 I -0.06151(6) -0.23156(6) -0.23995(3) 0.02644(14) Uani 1 1 d . . . . .
I4 I -0.13128(6) 0.22223(6) -0.26301(3) 0.02779(14) Uani 1 1 d . . . . .
Cu1 Cu -0.40748(12) 0.13353(11) -0.25543(6) 0.0282(2) Uani 1 1 d . . . . .
Cu2 Cu -0.36786(13) -0.14259(11) -0.24356(6) 0.0283(2) Uani 1 1 d . . . . .
Cu3 Cu -0.16818(12) 0.00109(11) -0.31750(5) 0.0272(2) Uani 1 1 d . . . . .
Cu4 Cu -0.21055(13) -0.01733(12) -0.18127(6) 0.0299(3) Uani 1 1 d . . . . .
N1 N -0.5673(9) 0.2940(8) -0.2352(4) 0.0280(17) Uani 1 1 d . . . . .
N2 N -0.6926(9) 0.4604(8) -0.1765(4) 0.0300(18) Uani 1 1 d . . . . .
N3 N -0.9028(9) 0.8424(8) 0.0222(4) 0.0303(18) Uani 1 1 d . . . . .
N4 N -0.8829(8) 0.9626(8) 0.1071(4) 0.0264(16) Uani 1 1 d . . . . .
N5 N -0.4524(9) -0.2950(8) -0.2741(4) 0.0258(16) Uani 1 1 d . . . . .
N6 N -0.4513(9) -0.4539(8) -0.3436(4) 0.0316(18) Uani 1 1 d . . . . .
N7 N -0.1288(8) -0.8344(7) -0.5242(4) 0.0257(16) Uani 1 1 d . . . . .
N8 N 0.0052(8) -0.9582(8) -0.6048(4) 0.0222(15) Uani 1 1 d . . . . .
C1 C -0.5523(10) 0.3888(10) -0.1988(5) 0.028(2) Uani 1 1 d . . . . .
H1 H -0.454903 0.406573 -0.188686 0.033 Uiso 1 1 calc R U . . .
C2 C -0.7264(10) 0.2989(9) -0.2361(5) 0.028(2) Uani 1 1 d . . . . .
H2 H -0.773400 0.240044 -0.258562 0.034 Uiso 1 1 calc R U . . .
C3 C -0.8036(11) 0.4010(9) -0.1998(5) 0.034(2) Uani 1 1 d . . . . .
H3 H -0.913592 0.426775 -0.191833 0.041 Uiso 1 1 calc R U . . .
C4 C -0.7196(13) 0.5691(11) -0.1300(5) 0.037(2) Uani 1 1 d . . . . .
H4A H -0.816941 0.628918 -0.137652 0.045 Uiso 1 1 calc R U . . .
H4B H -0.632291 0.623144 -0.140123 0.045 Uiso 1 1 calc R U . . .
C5 C -0.7328(11) 0.5180(9) -0.0570(5) 0.031(2) Uani 1 1 d . . . . .
C6 C -0.6811(14) 0.3870(11) -0.0375(6) 0.044(3) Uani 1 1 d . . . . .
H6 H -0.641294 0.325306 -0.071012 0.053 Uiso 1 1 calc R U . . .
C7 C -0.6849(13) 0.3421(10) 0.0295(6) 0.040(3) Uani 1 1 d . . . . .
H7 H -0.649718 0.251052 0.042400 0.048 Uiso 1 1 calc R U . . .
C8 C -0.7425(14) 0.4357(11) 0.0769(6) 0.044(3) Uani 1 1 d . . . . .
H8 H -0.743122 0.408738 0.123289 0.053 Uiso 1 1 calc R U . . .
C9 C -0.7987(13) 0.5671(10) 0.0584(5) 0.038(2) Uani 1 1 d . . . . .
H9 H -0.842121 0.627963 0.091965 0.046 Uiso 1 1 calc R U . . .
C10 C -0.7921(12) 0.6106(10) -0.0094(5) 0.032(2) Uani 1 1 d . . . . .
C11 C -0.8532(13) 0.7527(10) -0.0321(5) 0.036(2) Uani 1 1 d . . . . .
H11A H -0.770404 0.789810 -0.064114 0.043 Uiso 1 1 calc R U . . .
H11B H -0.942922 0.750586 -0.056439 0.043 Uiso 1 1 calc R U . . .
C12 C -0.8056(11) 0.9018(11) 0.0529(5) 0.032(2) Uani 1 1 d . . . . .
H12 H -0.696993 0.900497 0.037826 0.039 Uiso 1 1 calc R U . . .
C13 C -1.0504(11) 0.8631(10) 0.0596(5) 0.032(2) Uani 1 1 d . . . . .
H13 H -1.142515 0.832221 0.051086 0.039 Uiso 1 1 calc R U . . .
C14 C -1.0355(10) 0.9359(10) 0.1103(5) 0.028(2) Uani 1 1 d . . . . .
H14 H -1.118711 0.965398 0.144140 0.033 Uiso 1 1 calc R U . . .
C15 C -0.3673(11) -0.3925(9) -0.3078(5) 0.028(2) Uani 1 1 d . . . . .
H15 H -0.258250 -0.417113 -0.307140 0.034 Uiso 1 1 calc R U . . .
C16 C -0.6023(10) -0.2916(9) -0.2894(5) 0.028(2) Uani 1 1 d . . . . .
H16 H -0.690477 -0.230295 -0.272716 0.033 Uiso 1 1 calc R U . . .
C17 C -0.6047(10) -0.3881(9) -0.3313(5) 0.0266(19) Uani 1 1 d . . . . .
H17 H -0.693039 -0.407604 -0.348924 0.032 Uiso 1 1 calc R U . . .
C18 C -0.3906(11) -0.5592(9) -0.3888(5) 0.030(2) Uani 1 1 d . . . . .
H18A H -0.478082 -0.604494 -0.397242 0.035 Uiso 1 1 calc R U . . .
H18B H -0.316675 -0.626865 -0.366885 0.035 Uiso 1 1 calc R U . . .
C19 C -0.3078(11) -0.5085(9) -0.4556(5) 0.028(2) Uani 1 1 d . . . . .
C20 C -0.3373(12) -0.3704(10) -0.4773(5) 0.035(2) Uani 1 1 d . . . . .
H20 H -0.407918 -0.309645 -0.449905 0.042 Uiso 1 1 calc R U . . .
C21 C -0.2626(11) -0.3253(10) -0.5384(5) 0.031(2) Uani 1 1 d . . . . .
H21 H -0.283099 -0.233185 -0.553309 0.037 Uiso 1 1 calc R U . . .
C22 C -0.1590(12) -0.4119(10) -0.5777(5) 0.033(2) Uani 1 1 d . . . . .
H22 H -0.108191 -0.379344 -0.619628 0.040 Uiso 1 1 calc R U . . .
C23 C -0.1270(11) -0.5498(10) -0.5565(5) 0.031(2) Uani 1 1 d . . . . .
H23 H -0.054163 -0.609674 -0.583494 0.038 Uiso 1 1 calc R U . . .
C24 C -0.2043(11) -0.5958(9) -0.4952(4) 0.029(2) Uani 1 1 d . . . . .
C25 C -0.1660(12) -0.7427(9) -0.4704(5) 0.030(2) Uani 1 1 d . . . . .
H25A H -0.075899 -0.751733 -0.445070 0.036 Uiso 1 1 calc R U . . .
H25B H -0.256421 -0.769137 -0.438966 0.036 Uiso 1 1 calc R U . . .
C26 C 0.0146(10) -0.8794(9) -0.5572(5) 0.0276(19) Uani 1 1 d . . . . .
H26 H 0.109814 -0.856777 -0.547187 0.033 Uiso 1 1 calc R U . . .
C27 C -0.2362(10) -0.8905(9) -0.5533(4) 0.0246(19) Uani 1 1 d . . . . .
H27 H -0.346442 -0.879548 -0.540883 0.030 Uiso 1 1 calc R U . . .
C28 C -0.1514(9) -0.9643(9) -0.6030(4) 0.0221(17) Uani 1 1 d . . . . .
H28 H -0.194213 -1.013010 -0.632345 0.027 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.8434(13) . ?
I1 Cu2 2.6078(13) . ?
I1 Cu4 2.6678(12) . ?
I2 Cu1 2.6273(13) . ?
I2 Cu2 2.9189(13) . ?
I2 Cu3 2.6746(12) . ?
I3 Cu2 2.7019(12) . ?
I3 Cu3 2.8212(12) . ?
I3 Cu4 2.6244(13) . ?
I4 Cu1 2.6776(12) . ?
I4 Cu3 2.6520(13) . ?
I4 Cu4 2.9156(13) . ?
Cu1 Cu2 2.7469(16) . ?
Cu1 Cu3 2.5252(14) . ?
Cu1 Cu4 2.6654(15) . ?
Cu1 N1 1.998(8) . ?
Cu2 Cu3 2.6401(15) . ?
Cu2 Cu4 2.5273(14) . ?
Cu2 N5 1.983(7) . ?
Cu3 Cu4 2.7096(16) . ?
Cu3 N8 1.982(7) 2_544 ?
Cu4 N4 1.965(8) 2_465 ?
N1 C1 1.288(12) . ?
N1 C2 1.388(11) . ?
N2 C1 1.360(12) . ?
N2 C3 1.372(12) . ?
N2 C4 1.472(13) . ?
N3 C11 1.454(13) . ?
N3 C12 1.357(12) . ?
N3 C13 1.388(12) . ?
N4 C12 1.340(12) . ?
N4 C14 1.391(11) . ?
N5 C15 1.313(12) . ?
N5 C16 1.386(11) . ?
N6 C15 1.348(13) . ?
N6 C17 1.400(12) . ?
N6 C18 1.447(12) . ?
N7 C25 1.454(12) . ?
N7 C26 1.359(12) . ?
N7 C27 1.389(11) . ?
N8 C26 1.318(12) . ?
N8 C28 1.375(10) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.350(14) . ?
C3 H3 0.9500 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.510(13) . ?
C5 C6 1.373(14) . ?
C5 C10 1.386(14) . ?
C6 H6 0.9500 . ?
C6 C7 1.383(16) . ?
C7 H7 0.9500 . ?
C7 C8 1.388(15) . ?
C8 H8 0.9500 . ?
C8 C9 1.382(15) . ?
C9 H9 0.9500 . ?
C9 C10 1.395(13) . ?
C10 C11 1.508(14) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.341(14) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.347(13) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.515(12) . ?
C19 C20 1.419(13) . ?
C19 C24 1.377(14) . ?
C20 H20 0.9500 . ?
C20 C21 1.379(14) . ?
C21 H21 0.9500 . ?
C21 C22 1.369(14) . ?
C22 H22 0.9500 . ?
C22 C23 1.417(13) . ?
C23 H23 0.9500 . ?
C23 C24 1.393(13) . ?
C24 C25 1.526(13) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.359(12) . ?
C28 H28 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
Cu2 I1 Cu1 60.33(4) . . ?
Cu2 I1 Cu4 57.23(3) . . ?
Cu4 I1 Cu1 57.74(3) . . ?
Cu1 I2 Cu2 59.10(3) . . ?
Cu1 I2 Cu3 56.88(3) . . ?
Cu3 I2 Cu2 56.12(3) . . ?
Cu2 I3 Cu3 57.06(3) . . ?
Cu4 I3 Cu2 56.63(3) . . ?
Cu4 I3 Cu3 59.55(4) . . ?
Cu1 I4 Cu4 56.73(3) . . ?
Cu3 I4 Cu1 56.56(3) . . ?
Cu3 I4 Cu4 58.01(3) . . ?
I2 Cu1 I1 110.75(4) . . ?
I2 Cu1 I4 113.52(4) . . ?
I2 Cu1 Cu2 65.75(4) . . ?
I2 Cu1 Cu4 113.57(5) . . ?
I4 Cu1 I1 118.33(4) . . ?
I4 Cu1 Cu2 110.09(5) . . ?
Cu2 Cu1 I1 55.58(3) . . ?
Cu3 Cu1 I1 108.67(5) . . ?
Cu3 Cu1 I2 62.51(4) . . ?
Cu3 Cu1 I4 61.21(4) . . ?
Cu3 Cu1 Cu2 59.93(4) . . ?
Cu3 Cu1 Cu4 62.87(4) . . ?
Cu4 Cu1 I1 57.82(4) . . ?
Cu4 Cu1 I4 66.14(4) . . ?
Cu4 Cu1 Cu2 55.65(4) . . ?
N1 Cu1 I1 94.6(2) . . ?
N1 Cu1 I2 112.9(2) . . ?
N1 Cu1 I4 105.1(2) . . ?
N1 Cu1 Cu2 141.8(2) . . ?
N1 Cu1 Cu3 156.5(2) . . ?
N1 Cu1 Cu4 132.0(2) . . ?
I1 Cu2 I2 109.02(4) . . ?
I1 Cu2 I3 115.08(5) . . ?
I1 Cu2 Cu1 64.09(4) . . ?
I1 Cu2 Cu3 112.58(5) . . ?
I3 Cu2 I2 115.79(4) . . ?
I3 Cu2 Cu1 108.31(4) . . ?
Cu1 Cu2 I2 55.15(3) . . ?
Cu3 Cu2 I2 57.25(3) . . ?
Cu3 Cu2 I3 63.74(4) . . ?
Cu3 Cu2 Cu1 55.86(4) . . ?
Cu4 Cu2 I1 62.58(4) . . ?
Cu4 Cu2 I2 108.58(5) . . ?
Cu4 Cu2 I3 60.14(4) . . ?
Cu4 Cu2 Cu1 60.54(4) . . ?
Cu4 Cu2 Cu3 63.21(4) . . ?
N5 Cu2 I1 119.5(2) . . ?
N5 Cu2 I2 90.3(2) . . ?
N5 Cu2 I3 105.0(2) . . ?
N5 Cu2 Cu1 139.9(2) . . ?
N5 Cu2 Cu3 125.5(2) . . ?
N5 Cu2 Cu4 159.5(2) . . ?
I2 Cu3 I3 120.11(4) . . ?
I2 Cu3 Cu4 110.65(4) . . ?
I4 Cu3 I2 112.81(4) . . ?
I4 Cu3 I3 111.16(4) . . ?
I4 Cu3 Cu4 65.87(4) . . ?
Cu1 Cu3 I2 60.62(4) . . ?
Cu1 Cu3 I3 111.28(5) . . ?
Cu1 Cu3 I4 62.23(4) . . ?
Cu1 Cu3 Cu2 64.21(4) . . ?
Cu1 Cu3 Cu4 61.10(4) . . ?
Cu2 Cu3 I2 66.62(4) . . ?
Cu2 Cu3 I3 59.19(4) . . ?
Cu2 Cu3 I4 114.30(5) . . ?
Cu2 Cu3 Cu4 56.36(4) . . ?
Cu4 Cu3 I3 56.61(3) . . ?
N8 Cu3 I2 105.9(2) 2_544 . ?
N8 Cu3 I3 93.1(2) 2_544 . ?
N8 Cu3 I4 111.8(2) 2_544 . ?
N8 Cu3 Cu1 155.6(2) 2_544 . ?
N8 Cu3 Cu2 132.3(2) 2_544 . ?
N8 Cu3 Cu4 140.9(2) 2_544 . ?
I1 Cu4 I4 116.18(4) . . ?
I1 Cu4 Cu3 108.55(5) . . ?
I3 Cu4 I1 115.69(5) . . ?
I3 Cu4 I4 109.09(4) . . ?
I3 Cu4 Cu1 113.22(5) . . ?
I3 Cu4 Cu3 63.84(4) . . ?
Cu1 Cu4 I1 64.44(4) . . ?
Cu1 Cu4 I4 57.13(3) . . ?
Cu1 Cu4 Cu3 56.04(4) . . ?
Cu2 Cu4 I1 60.19(4) . . ?
Cu2 Cu4 I3 63.23(4) . . ?
Cu2 Cu4 I4 109.33(5) . . ?
Cu2 Cu4 Cu1 63.81(4) . . ?
Cu2 Cu4 Cu3 60.43(4) . . ?
Cu3 Cu4 I4 56.11(3) . . ?
N4 Cu4 I1 107.4(2) 2_465 . ?
N4 Cu4 I3 115.8(2) 2_465 . ?
N4 Cu4 I4 90.2(2) 2_465 . ?
N4 Cu4 Cu1 127.8(2) 2_465 . ?
N4 Cu4 Cu2 159.8(2) 2_465 . ?
N4 Cu4 Cu3 138.9(2) 2_465 . ?
C1 N1 Cu1 125.2(6) . . ?
C1 N1 C2 106.3(8) . . ?
C2 N1 Cu1 124.7(6) . . ?
C1 N2 C3 106.2(8) . . ?
C1 N2 C4 126.2(8) . . ?
C3 N2 C4 127.2(8) . . ?
C12 N3 C11 125.0(9) . . ?
C12 N3 C13 107.6(8) . . ?
C13 N3 C11 126.5(8) . . ?
C12 N4 Cu4 126.2(6) . 2_465 ?
C12 N4 C14 104.3(7) . . ?
C14 N4 Cu4 126.1(6) . 2_465 ?
C15 N5 Cu2 124.3(6) . . ?
C15 N5 C16 105.1(8) . . ?
C16 N5 Cu2 125.7(6) . . ?
C15 N6 C17 105.7(8) . . ?
C15 N6 C18 126.2(8) . . ?
C17 N6 C18 127.9(8) . . ?
C26 N7 C25 127.7(8) . . ?
C26 N7 C27 106.4(8) . . ?
C27 N7 C25 125.8(8) . . ?
C26 N8 Cu3 125.6(6) . 2_544 ?
C26 N8 C28 105.8(7) . . ?
C28 N8 Cu3 125.0(6) . 2_544 ?
N1 C1 N2 111.9(8) . . ?
N1 C1 H1 124.1 . . ?
N2 C1 H1 124.1 . . ?
N1 C2 H2 125.6 . . ?
C3 C2 N1 108.8(8) . . ?
C3 C2 H2 125.6 . . ?
N2 C3 H3 126.6 . . ?
C2 C3 N2 106.8(8) . . ?
C2 C3 H3 126.6 . . ?
N2 C4 H4A 109.0 . . ?
N2 C4 H4B 109.0 . . ?
N2 C4 C5 113.1(8) . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 H4A 109.0 . . ?
C5 C4 H4B 109.0 . . ?
C6 C5 C4 122.2(10) . . ?
C6 C5 C10 120.4(9) . . ?
C10 C5 C4 117.3(8) . . ?
C5 C6 H6 118.9 . . ?
C5 C6 C7 122.2(11) . . ?
C7 C6 H6 118.9 . . ?
C6 C7 H7 121.4 . . ?
C6 C7 C8 117.1(10) . . ?
C8 C7 H7 121.4 . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.6(10) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.2(10) . . ?
C10 C9 H9 119.9 . . ?
C5 C10 C9 118.4(9) . . ?
C5 C10 C11 119.5(8) . . ?
C9 C10 C11 122.1(9) . . ?
N3 C11 C10 114.3(8) . . ?
N3 C11 H11A 108.7 . . ?
N3 C11 H11B 108.7 . . ?
C10 C11 H11A 108.7 . . ?
C10 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
N3 C12 H12 124.5 . . ?
N4 C12 N3 111.0(8) . . ?
N4 C12 H12 124.5 . . ?
N3 C13 H13 127.2 . . ?
C14 C13 N3 105.6(8) . . ?
C14 C13 H13 127.2 . . ?
N4 C14 H14 124.3 . . ?
C13 C14 N4 111.5(8) . . ?
C13 C14 H14 124.3 . . ?
N5 C15 N6 112.8(8) . . ?
N5 C15 H15 123.6 . . ?
N6 C15 H15 123.6 . . ?
N5 C16 H16 125.0 . . ?
C17 C16 N5 110.1(8) . . ?
C17 C16 H16 125.0 . . ?
N6 C17 H17 126.8 . . ?
C16 C17 N6 106.3(8) . . ?
C16 C17 H17 126.8 . . ?
N6 C18 H18A 108.9 . . ?
N6 C18 H18B 108.9 . . ?
N6 C18 C19 113.4(8) . . ?
H18A C18 H18B 107.7 . . ?
C19 C18 H18A 108.9 . . ?
C19 C18 H18B 108.9 . . ?
C20 C19 C18 119.8(9) . . ?
C24 C19 C18 120.2(8) . . ?
C24 C19 C20 120.0(9) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.5(10) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.6(10) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.6(9) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 120.6 . . ?
C24 C23 C22 118.8(10) . . ?
C24 C23 H23 120.6 . . ?
C19 C24 C23 120.5(9) . . ?
C19 C24 C25 120.1(8) . . ?
C23 C24 C25 119.3(9) . . ?
N7 C25 C24 113.4(7) . . ?
N7 C25 H25A 108.9 . . ?
N7 C25 H25B 108.9 . . ?
C24 C25 H25A 108.9 . . ?
C24 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
N7 C26 H26 124.2 . . ?
N8 C26 N7 111.7(8) . . ?
N8 C26 H26 124.2 . . ?
N7 C27 H27 127.0 . . ?
C28 C27 N7 106.0(8) . . ?
C28 C27 H27 127.0 . . ?
N8 C28 H28 125.0 . . ?
C27 C28 N8 110.1(7) . . ?
C27 C28 H28 125.0 . . ?

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 N2 -160.8(6) . . . . ?
Cu1 N1 C2 C3 160.0(7) . . . . ?
Cu2 N5 C15 N6 -156.9(6) . . . . ?
Cu2 N5 C16 C17 156.6(7) . . . . ?
Cu3 N8 C26 N7 159.9(6) 2_544 . . . ?
Cu3 N8 C28 C27 -160.8(6) 2_544 . . . ?
Cu4 N4 C12 N3 161.6(6) 2_465 . . . ?
Cu4 N4 C14 C13 -161.0(7) 2_465 . . . ?
N1 C2 C3 N2 0.3(10) . . . . ?
N2 C4 C5 C6 17.5(15) . . . . ?
N2 C4 C5 C10 -166.0(9) . . . . ?
N3 C13 C14 N4 -0.2(11) . . . . ?
N5 C16 C17 N6 -0.6(10) . . . . ?
N6 C18 C19 C20 -20.0(12) . . . . ?
N6 C18 C19 C24 160.1(9) . . . . ?
N7 C27 C28 N8 1.4(10) . . . . ?
C1 N1 C2 C3 0.9(10) . . . . ?
C1 N2 C3 C2 -1.4(10) . . . . ?
C1 N2 C4 C5 -83.6(12) . . . . ?
C2 N1 C1 N2 -1.8(10) . . . . ?
C3 N2 C1 N1 2.1(11) . . . . ?
C3 N2 C4 C5 88.3(12) . . . . ?
C4 N2 C1 N1 175.4(8) . . . . ?
C4 N2 C3 C2 -174.6(8) . . . . ?
C4 C5 C6 C7 176.2(10) . . . . ?
C4 C5 C10 C9 -177.1(9) . . . . ?
C4 C5 C10 C11 5.4(15) . . . . ?
C5 C6 C7 C8 -0.6(17) . . . . ?
C5 C10 C11 N3 -176.2(9) . . . . ?
C6 C5 C10 C9 -0.5(16) . . . . ?
C6 C5 C10 C11 -178.0(10) . . . . ?
C6 C7 C8 C9 2.3(17) . . . . ?
C7 C8 C9 C10 -3.0(17) . . . . ?
C8 C9 C10 C5 2.1(16) . . . . ?
C8 C9 C10 C11 179.5(10) . . . . ?
C9 C10 C11 N3 6.4(15) . . . . ?
C10 C5 C6 C7 -0.2(17) . . . . ?
C11 N3 C12 N4 -171.0(8) . . . . ?
C11 N3 C13 C14 170.3(9) . . . . ?
C12 N3 C11 C10 79.5(12) . . . . ?
C12 N3 C13 C14 1.0(11) . . . . ?
C12 N4 C14 C13 -0.7(11) . . . . ?
C13 N3 C11 C10 -88.1(12) . . . . ?
C13 N3 C12 N4 -1.5(11) . . . . ?
C14 N4 C12 N3 1.3(11) . . . . ?
C15 N5 C16 C17 0.8(10) . . . . ?
C15 N6 C17 C16 0.3(10) . . . . ?
C15 N6 C18 C19 -75.8(12) . . . . ?
C16 N5 C15 N6 -0.6(10) . . . . ?
C17 N6 C15 N5 0.2(10) . . . . ?
C17 N6 C18 C19 99.2(10) . . . . ?
C18 N6 C15 N5 176.1(8) . . . . ?
C18 N6 C17 C16 -175.6(9) . . . . ?
C18 C19 C20 C21 -179.4(8) . . . . ?
C18 C19 C24 C23 -179.6(8) . . . . ?
C18 C19 C24 C25 -3.3(14) . . . . ?
C19 C20 C21 C22 -0.8(14) . . . . ?
C19 C24 C25 N7 149.3(9) . . . . ?
C20 C19 C24 C23 0.5(15) . . . . ?
C20 C19 C24 C25 176.8(8) . . . . ?
C20 C21 C22 C23 0.2(13) . . . . ?
C21 C22 C23 C24 0.8(14) . . . . ?
C22 C23 C24 C19 -1.2(14) . . . . ?
C22 C23 C24 C25 -177.5(8) . . . . ?
C23 C24 C25 N7 -34.4(12) . . . . ?
C24 C19 C20 C21 0.5(14) . . . . ?
C25 N7 C26 N8 -178.0(8) . . . . ?
C25 N7 C27 C28 177.4(8) . . . . ?
C26 N7 C25 C24 93.0(11) . . . . ?
C26 N7 C27 C28 -1.1(10) . . . . ?
C26 N8 C28 C27 -1.1(10) . . . . ?
C27 N7 C25 C24 -85.2(11) . . . . ?
C27 N7 C26 N8 0.5(10) . . . . ?
C28 N8 C26 N7 0.3(10) . . . . ?

_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 1.314
_oxdiff_exptl_absorpt_empirical_full_min 0.797
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5873(14)
2 0.4127(14)

####################################################################### 
# 
# 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_CP2
_database_code_depnum_ccdc_archive 'CCDC 2214798'
loop_
_audit_author_name
_audit_author_address
WU
;Changzhou University
China
;
_audit_update_record             
;
2022-12-31 deposited with the CCDC.	2023-01-04 downloaded from the CCDC.
;
_audit_creation_date             2022-12-31
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H36 Cu4 I4 N8'
_chemical_formula_sum            'C32 H36 Cu4 I4 N8'
_chemical_formula_weight         1294.45
_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'
N N 0.0061 0.0033 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.9276(2)
_cell_length_b                   14.0857(4)
_cell_length_c                   29.8293(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.860(2)
_cell_angle_gamma                90
_cell_volume                     3750.66(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16877
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      28.9650
_cell_measurement_theta_min      1.6390
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.566
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67146
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.64a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.292
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            27355
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.346
_diffrn_reflns_theta_min         1.599
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  34.00   0.50    0.68    --  -11.30 -99.00-120.00   90
  2  ω    -11.00  14.00   0.50    0.68    --  -11.30 -99.00 -90.00   50
  3  ω     -8.00  55.00   0.50    0.68    --   10.52 -99.00 -30.00  126
  4  ω    -26.00   1.00   0.50    0.68    --   10.52  92.00 175.00   54
  5  ω    -53.00  -7.00   0.50    0.68    --  -11.30  92.00 175.00   92
  6  ω    -29.00  69.00   0.50    0.68    --  -11.30  19.00  60.00  196
  7  ω    -23.00   9.00   0.50    0.68    --   10.52 -92.00  62.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0319241000
_diffrn_orient_matrix_UB_12      0.0225314000
_diffrn_orient_matrix_UB_13      -0.0191328000
_diffrn_orient_matrix_UB_21      -0.0458681000
_diffrn_orient_matrix_UB_22      -0.0403516000
_diffrn_orient_matrix_UB_23      -0.0039658000
_diffrn_orient_matrix_UB_31      -0.0565540000
_diffrn_orient_matrix_UB_32      0.0200054000
_diffrn_orient_matrix_UB_33      0.0135271000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6172
_reflns_number_total             6863
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_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       'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    ?
_refine_diff_density_max         2.924
_refine_diff_density_min         -2.022
_refine_diff_density_rms         0.227
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     875
_refine_ls_number_reflns         6863
_refine_ls_number_restraints     1716
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0768
_refine_ls_restrained_S_all      1.025
_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)+(0.0438P)²+151.7966P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1809
_refine_ls_wR_factor_ref         0.1848
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9936(5)
 0.0064(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
3. Uiso/Uaniso restraints and constraints
: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
All non-hydrogen atoms have similar U: within 1A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 1A
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(I1A) \\sim Ueq, Uanis(I4A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
4. Same fragment restrains
{C1_2, C2_2, C3_2, C4_2, C5_2, C6_2, C7_2, C8_2, C9_2, C10_2, C11_2, C12_2,
C13_2, C14_2, C15_2, C16_2, N1_2, N2_2, N3_2, N4_2}
{C1_3, C2_3, C3_3, C4_3, C5_3, C6_3, C7_3, C8_3, C9_3, C10_3, C11_3, C12_3,
C13_3, C14_3, C15_3, C16_3, N1_3, N2_3, N3_3, N4_3}
{C1_4, C2_4, C3_4, C4_4, C5_4, C6_4, C7_4, C8_4, C9_4, C10_4, C11_4, C12_4,
C13_4, C14_4, C15_4, C16_4, N1_4, N2_4, N3_4, N4_4}
as
{C1_1, C2_1, C3_1, C4_1, C5_1, C6_1, C7_1, C8_1, C9_1, C10_1, C11_1, C12_1,
C13_1, C14_1, C15_1, C16_1, N1_1, N2_1, N3_1, N4_1} sigma for 1-2: 0.01 1-3:
0.04
5. Others
 Sof(Cu1A)=Sof(Cu2A)=Sof(Cu3A)=Sof(Cu4A)=Sof(I1A)=Sof(I2A)=Sof(I3A)=Sof(I4A)=
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=
 Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(C6)=Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8)=Sof(C9)=
 Sof(H9)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(C13)=
 Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=
 Sof(N1)=Sof(N2)=Sof(N3)=Sof(N4)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=
 Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(C6)=Sof(C7)=
 Sof(H7)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(C12)=
 Sof(H12A)=Sof(H12B)=Sof(C13)=Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15)=Sof(C16)=
 Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(N1)=Sof(N2)=Sof(N3)=Sof(N4)=1-FVAR(1)
 Sof(Cu1)=Sof(Cu2)=Sof(Cu3)=Sof(Cu4)=Sof(I1)=Sof(I2)=Sof(I3)=Sof(I4)=Sof(C1)=
 Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=
 Sof(H5A)=Sof(H5B)=Sof(C6)=Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=
 Sof(C10)=Sof(H10)=Sof(C11)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(C13)=Sof(C14)=
 Sof(H14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(N1)=
 Sof(N2)=Sof(N3)=Sof(N4)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(C3)=
 Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(C6)=Sof(C7)=Sof(H7)=
 Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(C12)=Sof(H12A)=
 Sof(H12B)=Sof(C13)=Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16A)=
 Sof(H16B)=Sof(H16C)=Sof(N1)=Sof(N2)=Sof(N3)=Sof(N4)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C12(H12A,H12B), C5(H5A,H5B), C12(H12A,H12B), C5(H5A,H5B),
 C12(H12A,H12B), C5(H5A,H5B), C12(H12A,H12B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C14(H14), C15(H15), C3(H3),
 C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C14(H14), C15(H15), C3(H3), C4(H4),
 C7(H7), C8(H8), C9(H9), C10(H10), C14(H14), C15(H15), C3(H3), C4(H4), C7(H7),
 C8(H8), C9(H9), C10(H10), C14(H14), C15(H15)
6.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C16(H16A,H16B,H16C), C1(H1A,H1B,H1C), C16(H16A,H16B,H16C),
 C1(H1A,H1B,H1C), C16(H16A,H16B,H16C), 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
Cu1 Cu -0.7219(2) 0.15678(13) 0.16216(6) 0.0259(4) Uani 0.868(2) 1 d . U P A 1
Cu2 Cu -0.53769(18) 0.30474(13) 0.16227(5) 0.0208(4) Uani 0.868(2) 1 d . U P A
1
Cu3 Cu -0.5858(2) 0.15276(15) 0.08736(6) 0.0347(5) Uani 0.868(2) 1 d . . P A 1
Cu4 Cu -0.6949(2) 0.33413(15) 0.09141(6) 0.0293(5) Uani 0.868(2) 1 d . . P A 1
I1 I -0.82072(17) 0.35130(13) 0.16989(6) 0.0192(3) Uani 0.868(2) 1 d . U P A 1
I2 I -0.43300(16) 0.11255(7) 0.16106(3) 0.0279(3) Uani 0.868(2) 1 d . . P A 1
I3 I -0.8681(3) 0.11993(17) 0.08610(8) 0.0374(5) Uani 0.868(2) 1 d . U P A 1
I4 I -0.41367(15) 0.37187(9) 0.08900(4) 0.0326(3) Uani 0.868(2) 1 d . . P A 1
Cu1A Cu -1.152(2) 0.3263(11) 0.1646(7) 0.063(5) Uani 0.132(2) 1 d . . P A 2
Cu2A Cu -1.0498(18) 0.1421(10) 0.1597(5) 0.044(3) Uani 0.132(2) 1 d . U P A 2
Cu3A Cu -1.0186(19) 0.3253(10) 0.0912(5) 0.043(4) Uani 0.132(2) 1 d . . P A 2
Cu4A Cu -1.2048(18) 0.1789(11) 0.0897(5) 0.044(4) Uani 0.132(2) 1 d . . P A 2
I1A I -0.9114(19) 0.1302(14) 0.0839(7) 0.048(4) Uani 0.132(2) 1 d . U P A 2
I2A I -1.3377(10) 0.1052(5) 0.1608(3) 0.0298(19) Uani 0.132(2) 1 d . . P A 2
I3A I -1.3096(15) 0.3727(5) 0.0912(3) 0.051(3) Uani 0.132(2) 1 d . . P A 2
I4A I -0.8704(12) 0.3610(9) 0.1666(5) 0.025(3) Uani 0.132(2) 1 d . U P A 2
C1_1 C -0.6592(14) 0.1153(11) 0.4785(5) 0.025(3) Uani 0.868(2) 1 d D U P A 1
H1A_1 H -0.584473 0.142991 0.499086 0.038 Uiso 0.868(2) 1 calc R U P A 1
H1B_1 H -0.659960 0.150561 0.450216 0.038 Uiso 0.868(2) 1 calc R U P A 1
H1C_1 H -0.633930 0.048736 0.472819 0.038 Uiso 0.868(2) 1 calc R U P A 1
C2_1 C -0.8105(13) 0.1208(10) 0.4991(4) 0.021(2) Uani 0.868(2) 1 d D U P A 1
C3_1 C -1.0524(13) 0.1201(10) 0.5051(4) 0.023(2) Uani 0.868(2) 1 d D U P A 1
H3_1 H -1.156259 0.114593 0.498305 0.027 Uiso 0.868(2) 1 calc R U P A 1
C4_1 C -0.9932(14) 0.1401(10) 0.5447(4) 0.022(2) Uani 0.868(2) 1 d D U P A 1
H4_1 H -1.047901 0.153947 0.570980 0.026 Uiso 0.868(2) 1 calc R U P A 1
C5_1 C -0.9513(15) 0.0938(8) 0.4271(4) 0.019(2) Uani 0.868(2) 1 d D U P A 1
H5A_1 H -1.050715 0.065551 0.420384 0.022 Uiso 0.868(2) 1 calc R U P A 1
H5B_1 H -0.874179 0.047748 0.417624 0.022 Uiso 0.868(2) 1 calc R U P A 1
C6_1 C -0.9347(16) 0.1840(8) 0.4002(4) 0.019(2) Uani 0.868(2) 1 d D U P A 1
C7_1 C -0.9341(16) 0.2732(8) 0.4206(4) 0.021(2) Uani 0.868(2) 1 d D U P A 1
H7_1 H -0.945874 0.277660 0.452109 0.025 Uiso 0.868(2) 1 calc R U P A 1
C8_1 C -0.9168(17) 0.3547(9) 0.3959(4) 0.023(2) Uani 0.868(2) 1 d D U P A 1
H8_1 H -0.914532 0.414730 0.410405 0.028 Uiso 0.868(2) 1 calc R U P A 1
C9_1 C -0.9025(15) 0.3494(9) 0.3496(4) 0.022(3) Uani 0.868(2) 1 d D U P A 1
H9_1 H -0.888976 0.405398 0.332399 0.027 Uiso 0.868(2) 1 calc R U P A 1
C10_1 C -0.9084(16) 0.2608(8) 0.3289(4) 0.018(2) Uani 0.868(2) 1 d D U P A 1
H10_1 H -0.903435 0.257558 0.297121 0.022 Uiso 0.868(2) 1 calc R U P A 1
C11_1 C -0.9213(15) 0.1776(8) 0.3531(4) 0.0165(19) Uani 0.868(2) 1 d D U P A 1
C12_1 C -0.9235(14) 0.0815(8) 0.3310(3) 0.016(2) Uani 0.868(2) 1 d D U P A 1
H12A_1 H -0.835499 0.044924 0.341894 0.019 Uiso 0.868(2) 1 calc R U P A 1
H12B_1 H -1.014455 0.047174 0.340462 0.019 Uiso 0.868(2) 1 calc R U P A 1
C13_1 C -0.8005(13) 0.0977(10) 0.2567(4) 0.022(2) Uani 0.868(2) 1 d D U P A 1
C14_1 C -1.0462(13) 0.0849(11) 0.2531(4) 0.024(2) Uani 0.868(2) 1 d D U P A 1
H14_1 H -1.148016 0.075770 0.260919 0.029 Uiso 0.868(2) 1 calc R U P A 1
C15_1 C -0.9937(14) 0.1005(11) 0.2129(4) 0.028(2) Uani 0.868(2) 1 d D U P A 1
H15_1 H -1.053820 0.105657 0.186465 0.033 Uiso 0.868(2) 1 calc R U P A 1
C16_1 C -0.6439(13) 0.1009(10) 0.2760(5) 0.024(3) Uani 0.868(2) 1 d D U P A 1
H16A_1 H -0.573630 0.117448 0.252321 0.037 Uiso 0.868(2) 1 calc R U P A 1
H16B_1 H -0.617672 0.038512 0.288390 0.037 Uiso 0.868(2) 1 calc R U P A 1
H16C_1 H -0.638522 0.148686 0.299817 0.037 Uiso 0.868(2) 1 calc R U P A 1
N1_1 N -0.8368(13) 0.1377(9) 0.5419(3) 0.021(2) Uani 0.868(2) 1 d D U P A 1
N2_1 N -0.9368(11) 0.1086(8) 0.4752(3) 0.0193(18) Uani 0.868(2) 1 d D U P A 1
N3_1 N -0.9215(11) 0.0844(8) 0.2822(3) 0.0208(19) Uani 0.868(2) 1 d D U P A 1
N4_1 N -0.8372(13) 0.1087(9) 0.2142(3) 0.0230(19) Uani 0.868(2) 1 d D U P A 1
C1_2 C -1.089(5) 0.101(7) 0.274(2) 0.025(7) Uani 0.132(2) 1 d D U P A 2
H1A_2 H -1.081624 0.097355 0.306680 0.037 Uiso 0.132(2) 1 calc R U P A 2
H1B_2 H -1.135395 0.042574 0.262278 0.037 Uiso 0.132(2) 1 calc R U P A 2
H1C_2 H -1.151017 0.155573 0.265243 0.037 Uiso 0.132(2) 1 calc R U P A 2
C2_2 C -0.936(5) 0.112(5) 0.2548(13) 0.024(3) Uani 0.132(2) 1 d D U P A 2
C3_2 C -0.694(5) 0.102(6) 0.2501(14) 0.023(3) Uani 0.132(2) 1 d D U P A 2
H3_2 H -0.591100 0.099039 0.257976 0.028 Uiso 0.132(2) 1 calc R U P A 2
C4_2 C -0.750(6) 0.120(6) 0.2100(13) 0.024(3) Uani 0.132(2) 1 d D U P A 2
H4_2 H -0.693103 0.131613 0.183947 0.028 Uiso 0.132(2) 1 calc R U P A 2
C5_2 C -0.800(7) 0.084(3) 0.3276(10) 0.019(3) Uani 0.132(2) 1 d D U P A 2
H5A_2 H -0.695480 0.068333 0.336045 0.023 Uiso 0.132(2) 1 calc R U P A 2
H5B_2 H -0.864815 0.031687 0.338239 0.023 Uiso 0.132(2) 1 calc R U P A 2
C6_2 C -0.845(8) 0.175(3) 0.3509(9) 0.019(3) Uani 0.132(2) 1 d D U P A 2
C7_2 C -0.845(10) 0.261(3) 0.3277(13) 0.020(3) Uani 0.132(2) 1 d D U P A 2
H7_2 H -0.831340 0.261277 0.296202 0.023 Uiso 0.132(2) 1 calc R U P A 2
C8_2 C -0.865(11) 0.346(3) 0.3499(17) 0.021(3) Uani 0.132(2) 1 d D U P A 2
H8_2 H -0.885799 0.402172 0.333516 0.025 Uiso 0.132(2) 1 calc R U P A 2
C9_2 C -0.854(11) 0.348(2) 0.3964(17) 0.022(3) Uani 0.132(2) 1 d D U P A 2
H9_2 H -0.845598 0.406600 0.411837 0.026 Uiso 0.132(2) 1 calc R U P A 2
C10_2 C -0.855(11) 0.262(3) 0.4200(13) 0.021(3) Uani 0.132(2) 1 d D U P A 2
H10_2 H -0.864301 0.263631 0.451675 0.025 Uiso 0.132(2) 1 calc R U P A 2
C11_2 C -0.844(10) 0.176(2) 0.3983(9) 0.019(3) Uani 0.132(2) 1 d D U P A 2
C12_2 C -0.830(7) 0.083(3) 0.4232(9) 0.020(3) Uani 0.132(2) 1 d D U P A 2
H12A_2 H -0.912553 0.040742 0.413588 0.023 Uiso 0.132(2) 1 calc R U P A 2
H12B_2 H -0.734359 0.052487 0.414924 0.023 Uiso 0.132(2) 1 calc R U P A 2
C13_2 C -0.953(5) 0.120(5) 0.4956(13) 0.021(3) Uani 0.132(2) 1 d D U P A 2
C14_2 C -0.709(5) 0.098(7) 0.5007(15) 0.021(3) Uani 0.132(2) 1 d D U P A 2
H14_2 H -0.606974 0.086450 0.493354 0.026 Uiso 0.132(2) 1 calc R U P A 2
C15_2 C -0.761(6) 0.121(7) 0.5401(13) 0.022(3) Uani 0.132(2) 1 d D U P A 2
H15_2 H -0.700995 0.130834 0.566298 0.026 Uiso 0.132(2) 1 calc R U P A 2
C16_2 C -1.110(5) 0.115(6) 0.477(2) 0.021(7) Uani 0.132(2) 1 d D U P A 2
H16A_2 H -1.159925 0.176867 0.480947 0.031 Uiso 0.132(2) 1 calc R U P A 2
H16B_2 H -1.166136 0.066037 0.492575 0.031 Uiso 0.132(2) 1 calc R U P A 2
H16C_2 H -1.107273 0.100295 0.444816 0.031 Uiso 0.132(2) 1 calc R U P A 2
N1_2 N -0.907(6) 0.118(6) 0.2115(12) 0.024(3) Uani 0.132(2) 1 d D U P A 2
N2_2 N -0.813(5) 0.090(3) 0.2790(9) 0.021(3) Uani 0.132(2) 1 d D U P A 2
N3_2 N -0.833(4) 0.094(3) 0.4718(9) 0.021(3) Uani 0.132(2) 1 d D U P A 2
N4_2 N -0.917(6) 0.130(6) 0.5385(12) 0.021(3) Uani 0.132(2) 1 d D U P A 2
C1_3 C -0.084(5) 0.371(7) 0.269(2) 0.022(7) Uani 0.132(2) 1 d D U P A 2
H1A_3 H -0.030271 0.310768 0.266508 0.034 Uiso 0.132(2) 1 calc R U P A 2
H1B_3 H -0.084288 0.392411 0.299890 0.034 Uiso 0.132(2) 1 calc R U P A 2
H1C_3 H -0.034648 0.418919 0.250104 0.034 Uiso 0.132(2) 1 calc R U P A 2
C2_3 C -0.242(5) 0.358(6) 0.2523(14) 0.019(3) Uani 0.132(2) 1 d D U P A 2
C3_3 C -0.485(5) 0.355(7) 0.2530(19) 0.019(3) Uani 0.132(2) 1 d D U P A 2
H3_3 H -0.584469 0.350332 0.263342 0.023 Uiso 0.132(2) 1 calc R U P A 2
C4_3 C -0.442(6) 0.348(10) 0.2112(17) 0.019(3) Uani 0.132(2) 1 d D U P A 2
H4_3 H -0.507161 0.342705 0.185894 0.023 Uiso 0.132(2) 1 calc R U P A 2
C5_3 C -0.354(7) 0.382(3) 0.3278(13) 0.018(3) Uani 0.132(2) 1 d D U P A 2
H5A_3 H -0.441083 0.420344 0.337101 0.022 Uiso 0.132(2) 1 calc R U P A 2
H5B_3 H -0.262064 0.417054 0.336670 0.022 Uiso 0.132(2) 1 calc R U P A 2
C6_3 C -0.356(7) 0.288(3) 0.3525(12) 0.020(3) Uani 0.132(2) 1 d D U P A 2
C7_3 C -0.355(11) 0.202(3) 0.3291(15) 0.021(3) Uani 0.132(2) 1 d D U P A 2
H7_3 H -0.335164 0.202520 0.297907 0.025 Uiso 0.132(2) 1 calc R U P A 2
C8_3 C -0.383(11) 0.118(3) 0.3504(19) 0.023(3) Uani 0.132(2) 1 d D U P A 2
H8_3 H -0.393583 0.060913 0.333659 0.027 Uiso 0.132(2) 1 calc R U P A 2
C9_3 C -0.397(10) 0.117(3) 0.3968(19) 0.024(3) Uani 0.132(2) 1 d D U P A 2
H9_3 H -0.391241 0.058605 0.412853 0.028 Uiso 0.132(2) 1 calc R U P A 2
C10_3 C -0.419(10) 0.202(3) 0.4193(16) 0.024(3) Uani 0.132(2) 1 d D U P A 2
H10_3 H -0.447096 0.201235 0.449876 0.028 Uiso 0.132(2) 1 calc R U P A 2
C11_3 C -0.401(8) 0.289(3) 0.3979(12) 0.023(3) Uani 0.132(2) 1 d D U P A 2
C12_3 C -0.453(7) 0.380(3) 0.4183(11) 0.028(3) Uani 0.132(2) 1 d D U P A 2
H12A_3 H -0.392764 0.433264 0.406010 0.033 Uiso 0.132(2) 1 calc R U P A 2
H12B_3 H -0.558639 0.391305 0.409462 0.033 Uiso 0.132(2) 1 calc R U P A 2
C13_3 C -0.313(5) 0.373(6) 0.4915(15) 0.035(3) Uani 0.132(2) 1 d D U P A 2
C14_3 C -0.558(5) 0.385(7) 0.4973(15) 0.035(3) Uani 0.132(2) 1 d D U P A 2
H14_3 H -0.659428 0.402095 0.491176 0.042 Uiso 0.132(2) 1 calc R U P A 2
C15_3 C -0.500(7) 0.358(9) 0.5359(16) 0.036(3) Uani 0.132(2) 1 d D U P A 2
H15_3 H -0.555779 0.343045 0.561792 0.043 Uiso 0.132(2) 1 calc R U P A 2
C16_3 C -0.161(5) 0.367(8) 0.471(2) 0.037(7) Uani 0.132(2) 1 d D U P A 2
H16A_3 H -0.109515 0.309562 0.481202 0.056 Uiso 0.132(2) 1 calc R U P A 2
H16B_3 H -0.101550 0.423016 0.479693 0.056 Uiso 0.132(2) 1 calc R U P A 2
H16C_3 H -0.171504 0.365580 0.438093 0.056 Uiso 0.132(2) 1 calc R U P A 2
N1_3 N -0.285(6) 0.349(8) 0.2098(14) 0.019(3) Uani 0.132(2) 1 d D U P A 2
N2_3 N -0.358(5) 0.372(4) 0.2794(12) 0.018(3) Uani 0.132(2) 1 d D U P A 2
N3_3 N -0.440(5) 0.382(4) 0.4670(11) 0.031(3) Uani 0.132(2) 1 d D U P A 2
N4_3 N -0.343(7) 0.354(7) 0.5337(15) 0.036(3) Uani 0.132(2) 1 d D U P A 2
C1_4 C -0.6179(15) 0.3822(13) 0.4728(6) 0.041(4) Uani 0.868(2) 1 d D U P A 1
H1A_4 H -0.619664 0.436569 0.452302 0.062 Uiso 0.868(2) 1 calc R U P A 1
H1B_4 H -0.694262 0.390890 0.495723 0.062 Uiso 0.868(2) 1 calc R U P A 1
H1C_4 H -0.638770 0.323880 0.455957 0.062 Uiso 0.868(2) 1 calc R U P A 1
C2_4 C -0.4662(14) 0.3751(12) 0.4950(4) 0.032(2) Uani 0.868(2) 1 d D U P A 1
C3_4 C -0.2254(15) 0.3791(13) 0.5036(5) 0.038(3) Uani 0.868(2) 1 d D U P A 1
H3_4 H -0.121220 0.382279 0.497644 0.046 Uiso 0.868(2) 1 calc R U P A 1
C4_4 C -0.2855(16) 0.3674(13) 0.5429(5) 0.038(3) Uani 0.868(2) 1 d D U P A 1
H4_4 H -0.231054 0.359862 0.570303 0.046 Uiso 0.868(2) 1 calc R U P A 1
C5_4 C -0.3215(16) 0.3907(9) 0.4239(4) 0.027(2) Uani 0.868(2) 1 d D U P A 1
H5A_4 H -0.224046 0.421220 0.417789 0.033 Uiso 0.868(2) 1 calc R U P A 1
H5B_4 H -0.401062 0.431785 0.410969 0.033 Uiso 0.868(2) 1 calc R U P A 1
C6_4 C -0.3266(16) 0.2962(8) 0.4003(4) 0.022(2) Uani 0.868(2) 1 d D U P A 1
C7_4 C -0.3459(17) 0.2118(9) 0.4239(4) 0.025(2) Uani 0.868(2) 1 d D U P A 1
H7_4 H -0.356900 0.213723 0.455501 0.030 Uiso 0.868(2) 1 calc R U P A 1
C8_4 C -0.3491(15) 0.1258(9) 0.4021(4) 0.025(3) Uani 0.868(2) 1 d D U P A 1
H8_4 H -0.361767 0.068852 0.418724 0.030 Uiso 0.868(2) 1 calc R U P A 1
C9_4 C -0.3340(15) 0.1221(9) 0.3559(4) 0.022(2) Uani 0.868(2) 1 d D U P A 1
H9_4 H -0.339694 0.063034 0.340638 0.027 Uiso 0.868(2) 1 calc R U P A 1
C10_4 C -0.3103(15) 0.2058(9) 0.3321(4) 0.021(3) Uani 0.868(2) 1 d D U P A 1
H10_4 H -0.293742 0.202782 0.300755 0.026 Uiso 0.868(2) 1 calc R U P A 1
C11_4 C -0.3106(14) 0.2931(8) 0.3533(4) 0.019(2) Uani 0.868(2) 1 d D U P A 1
C12_4 C -0.2904(14) 0.3846(8) 0.3279(4) 0.017(2) Uani 0.868(2) 1 d D U P A 1
H12A_4 H -0.367506 0.430581 0.337480 0.020 Uiso 0.868(2) 1 calc R U P A 1
H12B_4 H -0.191010 0.411706 0.335717 0.020 Uiso 0.868(2) 1 calc R U P A 1
C13_4 C -0.4289(12) 0.3580(11) 0.2558(4) 0.018(2) Uani 0.868(2) 1 d D U P A 1
C14_4 C -0.1825(12) 0.3637(10) 0.2498(4) 0.019(2) Uani 0.868(2) 1 d D U P A 1
H14_4 H -0.078619 0.369826 0.256602 0.023 Uiso 0.868(2) 1 calc R U P A 1
C15_4 C -0.2447(12) 0.3452(14) 0.2105(4) 0.020(2) Uani 0.868(2) 1 d D U P A 1
H15_4 H -0.190648 0.336033 0.183640 0.024 Uiso 0.868(2) 1 calc R U P A 1
C16_4 C -0.5815(12) 0.3603(11) 0.2766(5) 0.023(3) Uani 0.868(2) 1 d D U P A 1
H16A_4 H -0.610692 0.426357 0.282085 0.034 Uiso 0.868(2) 1 calc R U P A 1
H16B_4 H -0.578562 0.325611 0.305091 0.034 Uiso 0.868(2) 1 calc R U P A 1
H16C_4 H -0.654603 0.330549 0.256221 0.034 Uiso 0.868(2) 1 calc R U P A 1
N1_4 N -0.4420(14) 0.3675(11) 0.5387(4) 0.037(2) Uani 0.868(2) 1 d D U P A 1
N2_4 N -0.3405(13) 0.3859(10) 0.4720(4) 0.034(2) Uani 0.868(2) 1 d D U P A 1
N3_4 N -0.3014(10) 0.3725(8) 0.2794(3) 0.0167(18) Uani 0.868(2) 1 d D U P A 1
N4_4 N -0.4011(11) 0.3408(11) 0.2134(4) 0.019(2) Uani 0.868(2) 1 d D 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 Cu2 2.655(2) . ?
Cu1 Cu3 2.557(3) . ?
Cu1 I1 2.889(3) . ?
Cu1 I2 2.654(2) . ?
Cu1 I3 2.652(3) . ?
Cu1 N4_1 1.994(10) . ?
Cu2 Cu4 2.553(2) . ?
Cu2 I1 2.624(2) . ?
Cu2 I2 2.864(2) . ?
Cu2 I4 2.6398(19) . ?
Cu2 N4_4 2.004(11) . ?
Cu3 Cu4 2.738(3) . ?
Cu3 I2 2.631(2) . ?
Cu3 I3 2.563(3) . ?
Cu3 N1_4 1.973(12) 4_565 ?
Cu4 I1 2.623(2) . ?
Cu4 I4 2.569(2) . ?
Cu4 N1_1 1.971(11) 4_565 ?
Cu1A Cu2A 2.76(2) . ?
Cu1A Cu3A 2.51(3) . ?
Cu1A I3A 2.67(2) . ?
Cu1A I4A 2.56(2) . ?
Cu1A N1_3 1.84(5) 1_455 ?
Cu2A Cu4A 2.54(2) . ?
Cu2A I1A 2.60(3) . ?
Cu2A I2A 2.623(18) . ?
Cu2A N1_2 2.02(4) . ?
Cu3A Cu4A 2.649(19) . ?
Cu3A I1A 2.92(2) . ?
Cu3A I3A 2.68(2) . ?
Cu3A I4A 2.641(19) . ?
Cu3A N4_2 1.93(4) 4_565 ?
Cu4A I1A 2.72(2) . ?
Cu4A I2A 2.658(17) . ?
Cu4A I3A 2.885(19) . ?
Cu4A N4_3 2.11(4) 4_465 ?
C1_1 H1A_1 0.9800 . ?
C1_1 H1B_1 0.9800 . ?
C1_1 H1C_1 0.9800 . ?
C1_1 C2_1 1.494(15) . ?
C2_1 N1_1 1.323(14) . ?
C2_1 N2_1 1.336(14) . ?
C3_1 H3_1 0.9500 . ?
C3_1 C4_1 1.316(16) . ?
C3_1 N2_1 1.383(14) . ?
C4_1 H4_1 0.9500 . ?
C4_1 N1_1 1.400(15) . ?
C5_1 H5A_1 0.9900 . ?
C5_1 H5B_1 0.9900 . ?
C5_1 C6_1 1.512(14) . ?
C5_1 N2_1 1.455(13) . ?
C6_1 C7_1 1.397(15) . ?
C6_1 C11_1 1.415(14) . ?
C7_1 H7_1 0.9500 . ?
C7_1 C8_1 1.375(16) . ?
C8_1 H8_1 0.9500 . ?
C8_1 C9_1 1.389(15) . ?
C9_1 H9_1 0.9500 . ?
C9_1 C10_1 1.393(15) . ?
C10_1 H10_1 0.9500 . ?
C10_1 C11_1 1.382(14) . ?
C11_1 C12_1 1.505(14) . ?
C12_1 H12A_1 0.9900 . ?
C12_1 H12B_1 0.9900 . ?
C12_1 N3_1 1.457(13) . ?
C13_1 C16_1 1.504(14) . ?
C13_1 N3_1 1.343(13) . ?
C13_1 N4_1 1.315(14) . ?
C14_1 H14_1 0.9500 . ?
C14_1 C15_1 1.313(16) . ?
C14_1 N3_1 1.402(13) . ?
C15_1 H15_1 0.9500 . ?
C15_1 N4_1 1.402(14) . ?
C16_1 H16A_1 0.9800 . ?
C16_1 H16B_1 0.9800 . ?
C16_1 H16C_1 0.9800 . ?
C1_2 H1A_2 0.9800 . ?
C1_2 H1B_2 0.9800 . ?
C1_2 H1C_2 0.9800 . ?
C1_2 C2_2 1.500(17) . ?
C2_2 N1_2 1.325(16) . ?
C2_2 N2_2 1.337(16) . ?
C3_2 H3_2 0.9500 . ?
C3_2 C4_2 1.312(18) . ?
C3_2 N2_2 1.387(16) . ?
C4_2 H4_2 0.9500 . ?
C4_2 N1_2 1.401(17) . ?
C5_2 H5A_2 0.9900 . ?
C5_2 H5B_2 0.9900 . ?
C5_2 C6_2 1.513(16) . ?
C5_2 N2_2 1.455(15) . ?
C6_2 C7_2 1.397(17) . ?
C6_2 C11_2 1.415(15) . ?
C7_2 H7_2 0.9500 . ?
C7_2 C8_2 1.375(17) . ?
C8_2 H8_2 0.9500 . ?
C8_2 C9_2 1.389(17) . ?
C9_2 H9_2 0.9500 . ?
C9_2 C10_2 1.395(17) . ?
C10_2 H10_2 0.9500 . ?
C10_2 C11_2 1.382(16) . ?
C11_2 C12_2 1.507(15) . ?
C12_2 H12A_2 0.9900 . ?
C12_2 H12B_2 0.9900 . ?
C12_2 N3_2 1.458(14) . ?
C13_2 C16_2 1.506(16) . ?
C13_2 N3_2 1.345(15) . ?
C13_2 N4_2 1.319(16) . ?
C14_2 H14_2 0.9500 . ?
C14_2 C15_2 1.314(17) . ?
C14_2 N3_2 1.400(15) . ?
C15_2 H15_2 0.9500 . ?
C15_2 N4_2 1.402(15) . ?
C16_2 H16A_2 0.9800 . ?
C16_2 H16B_2 0.9800 . ?
C16_2 H16C_2 0.9800 . ?
C1_3 H1A_3 0.9800 . ?
C1_3 H1B_3 0.9800 . ?
C1_3 H1C_3 0.9800 . ?
C1_3 C2_3 1.498(17) . ?
C2_3 N1_3 1.324(16) . ?
C2_3 N2_3 1.336(16) . ?
C3_3 H3_3 0.9500 . ?
C3_3 C4_3 1.313(18) . ?
C3_3 N2_3 1.385(16) . ?
C4_3 H4_3 0.9500 . ?
C4_3 N1_3 1.401(17) . ?
C5_3 H5A_3 0.9900 . ?
C5_3 H5B_3 0.9900 . ?
C5_3 C6_3 1.512(16) . ?
C5_3 N2_3 1.453(15) . ?
C6_3 C7_3 1.397(17) . ?
C6_3 C11_3 1.416(15) . ?
C7_3 H7_3 0.9500 . ?
C7_3 C8_3 1.375(17) . ?
C8_3 H8_3 0.9500 . ?
C8_3 C9_3 1.389(17) . ?
C9_3 H9_3 0.9500 . ?
C9_3 C10_3 1.395(17) . ?
C10_3 H10_3 0.9500 . ?
C10_3 C11_3 1.383(16) . ?
C11_3 C12_3 1.507(16) . ?
C12_3 H12A_3 0.9900 . ?
C12_3 H12B_3 0.9900 . ?
C12_3 N3_3 1.455(14) . ?
C13_3 C16_3 1.506(16) . ?
C13_3 N3_3 1.345(15) . ?
C13_3 N4_3 1.318(16) . ?
C14_3 H14_3 0.9500 . ?
C14_3 C15_3 1.314(17) . ?
C14_3 N3_3 1.401(15) . ?
C15_3 H15_3 0.9500 . ?
C15_3 N4_3 1.403(15) . ?
C16_3 H16A_3 0.9800 . ?
C16_3 H16B_3 0.9800 . ?
C16_3 H16C_3 0.9800 . ?
C1_4 H1A_4 0.9800 . ?
C1_4 H1B_4 0.9800 . ?
C1_4 H1C_4 0.9800 . ?
C1_4 C2_4 1.501(15) . ?
C2_4 N1_4 1.323(15) . ?
C2_4 N2_4 1.333(15) . ?
C3_4 H3_4 0.9500 . ?
C3_4 C4_4 1.309(17) . ?
C3_4 N2_4 1.387(14) . ?
C4_4 H4_4 0.9500 . ?
C4_4 N1_4 1.401(15) . ?
C5_4 H5A_4 0.9900 . ?
C5_4 H5B_4 0.9900 . ?
C5_4 C6_4 1.506(15) . ?
C5_4 N2_4 1.450(14) . ?
C6_4 C7_4 1.394(15) . ?
C6_4 C11_4 1.413(14) . ?
C7_4 H7_4 0.9500 . ?
C7_4 C8_4 1.374(16) . ?
C8_4 H8_4 0.9500 . ?
C8_4 C9_4 1.388(15) . ?
C9_4 H9_4 0.9500 . ?
C9_4 C10_4 1.394(15) . ?
C10_4 H10_4 0.9500 . ?
C10_4 C11_4 1.383(14) . ?
C11_4 C12_4 1.506(14) . ?
C12_4 H12A_4 0.9900 . ?
C12_4 H12B_4 0.9900 . ?
C12_4 N3_4 1.459(13) . ?
C13_4 C16_4 1.505(14) . ?
C13_4 N3_4 1.344(13) . ?
C13_4 N4_4 1.317(14) . ?
C14_4 H14_4 0.9500 . ?
C14_4 C15_4 1.316(15) . ?
C14_4 N3_4 1.397(13) . ?
C15_4 H15_4 0.9500 . ?
C15_4 N4_4 1.401(13) . ?
C16_4 H16A_4 0.9800 . ?
C16_4 H16B_4 0.9800 . ?
C16_4 H16C_4 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
Cu2 Cu1 I1 56.30(6) . . ?
Cu3 Cu1 Cu2 73.50(8) . . ?
Cu3 Cu1 I1 103.91(8) . . ?
Cu3 Cu1 I2 60.62(7) . . ?
Cu3 Cu1 I3 58.91(8) . . ?
I2 Cu1 Cu2 65.31(6) . . ?
I2 Cu1 I1 121.45(7) . . ?
I3 Cu1 Cu2 116.86(9) . . ?
I3 Cu1 I1 96.13(8) . . ?
I3 Cu1 I2 114.18(8) . . ?
N4_1 Cu1 Cu2 126.4(3) . . ?
N4_1 Cu1 Cu3 158.3(4) . . ?
N4_1 Cu1 I1 95.6(4) . . ?
N4_1 Cu1 I2 116.3(4) . . ?
N4_1 Cu1 I3 110.2(3) . . ?
Cu1 Cu2 I2 57.33(6) . . ?
Cu4 Cu2 Cu1 78.08(8) . . ?
Cu4 Cu2 I1 60.86(7) . . ?
Cu4 Cu2 I2 108.56(8) . . ?
Cu4 Cu2 I4 59.26(6) . . ?
I1 Cu2 Cu1 66.36(7) . . ?
I1 Cu2 I2 123.52(8) . . ?
I1 Cu2 I4 113.50(8) . . ?
I4 Cu2 Cu1 123.21(8) . . ?
I4 Cu2 I2 100.79(6) . . ?
N4_4 Cu2 Cu1 124.7(4) . . ?
N4_4 Cu2 Cu4 155.5(5) . . ?
N4_4 Cu2 I1 116.5(3) . . ?
N4_4 Cu2 I2 93.1(4) . . ?
N4_4 Cu2 I4 106.3(4) . . ?
Cu1 Cu3 Cu4 76.50(8) . . ?
Cu1 Cu3 I2 61.50(7) . . ?
Cu1 Cu3 I3 62.39(8) . . ?
I2 Cu3 Cu4 110.14(9) . . ?
I3 Cu3 Cu4 79.52(9) . . ?
I3 Cu3 I2 118.08(9) . . ?
N1_4 Cu3 Cu1 165.5(4) 4_565 . ?
N1_4 Cu3 Cu4 113.8(5) 4_565 . ?
N1_4 Cu3 I2 104.4(4) 4_565 . ?
N1_4 Cu3 I3 127.9(4) 4_565 . ?
Cu2 Cu4 Cu3 72.16(8) . . ?
Cu2 Cu4 I1 60.89(6) . . ?
Cu2 Cu4 I4 62.04(6) . . ?
I1 Cu4 Cu3 106.44(9) . . ?
I4 Cu4 Cu3 80.97(7) . . ?
I4 Cu4 I1 115.96(8) . . ?
N1_1 Cu4 Cu2 172.6(3) 4_565 . ?
N1_1 Cu4 Cu3 112.3(4) 4_565 . ?
N1_1 Cu4 I1 111.8(3) 4_565 . ?
N1_1 Cu4 I4 123.7(3) 4_565 . ?
Cu2 I1 Cu1 57.33(6) . . ?
Cu4 I1 Cu1 72.90(7) . . ?
Cu4 I1 Cu2 58.25(6) . . ?
Cu1 I2 Cu2 57.36(6) . . ?
Cu3 I2 Cu1 57.87(6) . . ?
Cu3 I2 Cu2 69.02(6) . . ?
Cu3 I3 Cu1 58.70(7) . . ?
Cu4 I4 Cu2 58.69(6) . . ?
Cu3A Cu1A Cu2A 77.7(7) . . ?
Cu3A Cu1A I3A 62.3(6) . . ?
Cu3A Cu1A I4A 62.7(7) . . ?
I3A Cu1A Cu2A 111.0(8) . . ?
I4A Cu1A Cu2A 81.6(7) . . ?
I4A Cu1A I3A 118.5(8) . . ?
N1_3 Cu1A Cu2A 115(4) 1_455 . ?
N1_3 Cu1A Cu3A 164(3) 1_455 . ?
N1_3 Cu1A I3A 103(2) 1_455 . ?
N1_3 Cu1A I4A 126(2) 1_455 . ?
Cu4A Cu2A Cu1A 71.0(7) . . ?
Cu4A Cu2A I1A 63.8(7) . . ?
Cu4A Cu2A I2A 61.9(5) . . ?
I1A Cu2A Cu1A 105.6(8) . . ?
I1A Cu2A I2A 118.5(7) . . ?
I2A Cu2A Cu1A 81.9(6) . . ?
N1_2 Cu2A Cu1A 109(2) . . ?
N1_2 Cu2A Cu4A 173.7(19) . . ?
N1_2 Cu2A I1A 110.6(17) . . ?
N1_2 Cu2A I2A 124.4(18) . . ?
Cu1A Cu3A Cu4A 73.3(7) . . ?
Cu1A Cu3A I1A 103.3(7) . . ?
Cu1A Cu3A I3A 61.7(6) . . ?
Cu1A Cu3A I4A 59.6(6) . . ?
Cu4A Cu3A I1A 58.1(6) . . ?
Cu4A Cu3A I3A 65.5(6) . . ?
I3A Cu3A I1A 123.5(6) . . ?
I4A Cu3A Cu4A 118.0(7) . . ?
I4A Cu3A I1A 94.7(7) . . ?
I4A Cu3A I3A 115.2(7) . . ?
N4_2 Cu3A Cu1A 161(3) 4_565 . ?
N4_2 Cu3A Cu4A 123(2) 4_565 . ?
N4_2 Cu3A I1A 95(3) 4_565 . ?
N4_2 Cu3A I3A 112.5(19) 4_565 . ?
N4_2 Cu3A I4A 113.5(19) 4_565 . ?
Cu2A Cu4A Cu3A 79.1(6) . . ?
Cu2A Cu4A I1A 59.1(7) . . ?
Cu2A Cu4A I2A 60.6(5) . . ?
Cu2A Cu4A I3A 110.7(6) . . ?
Cu3A Cu4A I1A 65.9(6) . . ?
Cu3A Cu4A I2A 125.4(7) . . ?
Cu3A Cu4A I3A 57.8(5) . . ?
I1A Cu4A I3A 123.6(7) . . ?
I2A Cu4A I1A 113.2(7) . . ?
I2A Cu4A I3A 102.1(6) . . ?
N4_3 Cu4A Cu2A 155(3) 4_465 . ?
N4_3 Cu4A Cu3A 123(3) 4_465 . ?
N4_3 Cu4A I1A 117(2) 4_465 . ?
N4_3 Cu4A I2A 106(2) 4_465 . ?
N4_3 Cu4A I3A 92(3) 4_465 . ?
Cu2A I1A Cu3A 73.4(7) . . ?
Cu2A I1A Cu4A 57.1(6) . . ?
Cu4A I1A Cu3A 55.9(5) . . ?
Cu2A I2A Cu4A 57.5(5) . . ?
Cu1A I3A Cu3A 56.0(6) . . ?
Cu1A I3A Cu4A 67.3(5) . . ?
Cu3A I3A Cu4A 56.7(5) . . ?
Cu1A I4A Cu3A 57.6(6) . . ?
H1A_1 C1_1 H1B_1 109.5 . . ?
H1A_1 C1_1 H1C_1 109.5 . . ?
H1B_1 C1_1 H1C_1 109.5 . . ?
C2_1 C1_1 H1A_1 109.5 . . ?
C2_1 C1_1 H1B_1 109.5 . . ?
C2_1 C1_1 H1C_1 109.5 . . ?
N1_1 C2_1 C1_1 125.5(11) . . ?
N1_1 C2_1 N2_1 112.2(10) . . ?
N2_1 C2_1 C1_1 122.3(10) . . ?
C4_1 C3_1 H3_1 126.0 . . ?
C4_1 C3_1 N2_1 108.1(10) . . ?
N2_1 C3_1 H3_1 126.0 . . ?
C3_1 C4_1 H4_1 125.4 . . ?
C3_1 C4_1 N1_1 109.2(10) . . ?
N1_1 C4_1 H4_1 125.4 . . ?
H5A_1 C5_1 H5B_1 107.7 . . ?
C6_1 C5_1 H5A_1 108.9 . . ?
C6_1 C5_1 H5B_1 108.9 . . ?
N2_1 C5_1 H5A_1 108.9 . . ?
N2_1 C5_1 H5B_1 108.9 . . ?
N2_1 C5_1 C6_1 113.3(10) . . ?
C7_1 C6_1 C5_1 121.6(10) . . ?
C7_1 C6_1 C11_1 119.3(10) . . ?
C11_1 C6_1 C5_1 119.0(10) . . ?
C6_1 C7_1 H7_1 119.4 . . ?
C8_1 C7_1 C6_1 121.2(11) . . ?
C8_1 C7_1 H7_1 119.4 . . ?
C7_1 C8_1 H8_1 120.0 . . ?
C7_1 C8_1 C9_1 120.0(11) . . ?
C9_1 C8_1 H8_1 120.0 . . ?
C8_1 C9_1 H9_1 120.5 . . ?
C8_1 C9_1 C10_1 119.1(11) . . ?
C10_1 C9_1 H9_1 120.5 . . ?
C9_1 C10_1 H10_1 119.0 . . ?
C11_1 C10_1 C9_1 122.0(11) . . ?
C11_1 C10_1 H10_1 119.0 . . ?
C6_1 C11_1 C12_1 119.3(9) . . ?
C10_1 C11_1 C6_1 118.3(10) . . ?
C10_1 C11_1 C12_1 122.4(10) . . ?
C11_1 C12_1 H12A_1 108.7 . . ?
C11_1 C12_1 H12B_1 108.7 . . ?
H12A_1 C12_1 H12B_1 107.6 . . ?
N3_1 C12_1 C11_1 114.3(9) . . ?
N3_1 C12_1 H12A_1 108.7 . . ?
N3_1 C12_1 H12B_1 108.7 . . ?
N3_1 C13_1 C16_1 122.6(10) . . ?
N4_1 C13_1 C16_1 125.6(10) . . ?
N4_1 C13_1 N3_1 111.8(10) . . ?
C15_1 C14_1 H14_1 127.0 . . ?
C15_1 C14_1 N3_1 106.0(10) . . ?
N3_1 C14_1 H14_1 127.0 . . ?
C14_1 C15_1 H15_1 124.5 . . ?
C14_1 C15_1 N4_1 111.0(11) . . ?
N4_1 C15_1 H15_1 124.5 . . ?
C13_1 C16_1 H16A_1 109.5 . . ?
C13_1 C16_1 H16B_1 109.5 . . ?
C13_1 C16_1 H16C_1 109.5 . . ?
H16A_1 C16_1 H16B_1 109.5 . . ?
H16A_1 C16_1 H16C_1 109.5 . . ?
H16B_1 C16_1 H16C_1 109.5 . . ?
C2_1 N1_1 Cu4 129.6(9) . 4_566 ?
C2_1 N1_1 C4_1 104.7(10) . . ?
C4_1 N1_1 Cu4 125.5(8) . 4_566 ?
C2_1 N2_1 C3_1 105.8(9) . . ?
C2_1 N2_1 C5_1 127.4(10) . . ?
C3_1 N2_1 C5_1 126.6(10) . . ?
C13_1 N3_1 C12_1 126.3(9) . . ?
C13_1 N3_1 C14_1 106.7(9) . . ?
C14_1 N3_1 C12_1 126.7(9) . . ?
C13_1 N4_1 Cu1 131.8(9) . . ?
C13_1 N4_1 C15_1 104.5(9) . . ?
C15_1 N4_1 Cu1 122.2(8) . . ?
H1A_2 C1_2 H1B_2 109.5 . . ?
H1A_2 C1_2 H1C_2 109.5 . . ?
H1B_2 C1_2 H1C_2 109.5 . . ?
C2_2 C1_2 H1A_2 109.5 . . ?
C2_2 C1_2 H1B_2 109.5 . . ?
C2_2 C1_2 H1C_2 109.5 . . ?
N1_2 C2_2 C1_2 124.6(19) . . ?
N1_2 C2_2 N2_2 111.8(15) . . ?
N2_2 C2_2 C1_2 121.2(18) . . ?
C4_2 C3_2 H3_2 126.0 . . ?
C4_2 C3_2 N2_2 108.0(13) . . ?
N2_2 C3_2 H3_2 126.0 . . ?
C3_2 C4_2 H4_2 125.3 . . ?
C3_2 C4_2 N1_2 109.4(14) . . ?
N1_2 C4_2 H4_2 125.3 . . ?
H5A_2 C5_2 H5B_2 107.8 . . ?
C6_2 C5_2 H5A_2 109.0 . . ?
C6_2 C5_2 H5B_2 109.0 . . ?
N2_2 C5_2 H5A_2 109.0 . . ?
N2_2 C5_2 H5B_2 109.0 . . ?
N2_2 C5_2 C6_2 112.9(15) . . ?
C7_2 C6_2 C5_2 120.5(17) . . ?
C7_2 C6_2 C11_2 119.1(15) . . ?
C11_2 C6_2 C5_2 118.1(16) . . ?
C6_2 C7_2 H7_2 119.5 . . ?
C8_2 C7_2 C6_2 121.0(16) . . ?
C8_2 C7_2 H7_2 119.5 . . ?
C7_2 C8_2 H8_2 120.3 . . ?
C7_2 C8_2 C9_2 119.4(17) . . ?
C9_2 C8_2 H8_2 120.3 . . ?
C8_2 C9_2 H9_2 120.5 . . ?
C8_2 C9_2 C10_2 119.0(17) . . ?
C10_2 C9_2 H9_2 120.5 . . ?
C9_2 C10_2 H10_2 119.2 . . ?
C11_2 C10_2 C9_2 121.5(16) . . ?
C11_2 C10_2 H10_2 119.2 . . ?
C6_2 C11_2 C12_2 118.8(14) . . ?
C10_2 C11_2 C6_2 118.5(13) . . ?
C10_2 C11_2 C12_2 122.7(14) . . ?
C11_2 C12_2 H12A_2 108.9 . . ?
C11_2 C12_2 H12B_2 108.9 . . ?
H12A_2 C12_2 H12B_2 107.8 . . ?
N3_2 C12_2 C11_2 113.2(15) . . ?
N3_2 C12_2 H12A_2 108.9 . . ?
N3_2 C12_2 H12B_2 108.9 . . ?
N3_2 C13_2 C16_2 122.3(18) . . ?
N4_2 C13_2 C16_2 125.1(18) . . ?
N4_2 C13_2 N3_2 111.1(13) . . ?
C15_2 C14_2 H14_2 127.2 . . ?
C15_2 C14_2 N3_2 105.7(12) . . ?
N3_2 C14_2 H14_2 127.2 . . ?
C14_2 C15_2 H15_2 124.5 . . ?
C14_2 C15_2 N4_2 111.0(13) . . ?
N4_2 C15_2 H15_2 124.5 . . ?
C13_2 C16_2 H16A_2 109.5 . . ?
C13_2 C16_2 H16B_2 109.5 . . ?
C13_2 C16_2 H16C_2 109.5 . . ?
H16A_2 C16_2 H16B_2 109.5 . . ?
H16A_2 C16_2 H16C_2 109.5 . . ?
H16B_2 C16_2 H16C_2 109.5 . . ?
C2_2 N1_2 Cu2A 129(3) . . ?
C2_2 N1_2 C4_2 103.9(14) . . ?
C4_2 N1_2 Cu2A 126(3) . . ?
C2_2 N2_2 C3_2 105.2(13) . . ?
C2_2 N2_2 C5_2 127.1(16) . . ?
C3_2 N2_2 C5_2 125.3(17) . . ?
C13_2 N3_2 C12_2 125.7(16) . . ?
C13_2 N3_2 C14_2 107.1(12) . . ?
C14_2 N3_2 C12_2 126.1(16) . . ?
C13_2 N4_2 C15_2 104.5(12) . . ?
H1A_3 C1_3 H1B_3 109.5 . . ?
H1A_3 C1_3 H1C_3 109.5 . . ?
H1B_3 C1_3 H1C_3 109.5 . . ?
C2_3 C1_3 H1A_3 109.5 . . ?
C2_3 C1_3 H1B_3 109.5 . . ?
C2_3 C1_3 H1C_3 109.5 . . ?
N1_3 C2_3 C1_3 125.5(18) . . ?
N1_3 C2_3 N2_3 112.2(14) . . ?
N2_3 C2_3 C1_3 121.3(17) . . ?
C4_3 C3_3 H3_3 126.1 . . ?
C4_3 C3_3 N2_3 107.8(14) . . ?
N2_3 C3_3 H3_3 126.1 . . ?
C3_3 C4_3 H4_3 125.3 . . ?
C3_3 C4_3 N1_3 109.4(14) . . ?
N1_3 C4_3 H4_3 125.3 . . ?
H5A_3 C5_3 H5B_3 107.7 . . ?
C6_3 C5_3 H5A_3 108.9 . . ?
C6_3 C5_3 H5B_3 108.9 . . ?
N2_3 C5_3 H5A_3 108.9 . . ?
N2_3 C5_3 H5B_3 108.9 . . ?
N2_3 C5_3 C6_3 113.3(16) . . ?
C7_3 C6_3 C5_3 120.7(17) . . ?
C7_3 C6_3 C11_3 119.0(15) . . ?
C11_3 C6_3 C5_3 118.0(16) . . ?
C6_3 C7_3 H7_3 119.5 . . ?
C8_3 C7_3 C6_3 121.0(15) . . ?
C8_3 C7_3 H7_3 119.5 . . ?
C7_3 C8_3 H8_3 120.3 . . ?
C7_3 C8_3 C9_3 119.4(17) . . ?
C9_3 C8_3 H8_3 120.3 . . ?
C8_3 C9_3 H9_3 120.5 . . ?
C8_3 C9_3 C10_3 118.9(18) . . ?
C10_3 C9_3 H9_3 120.5 . . ?
C9_3 C10_3 H10_3 119.4 . . ?
C11_3 C10_3 C9_3 121.2(15) . . ?
C11_3 C10_3 H10_3 119.4 . . ?
C6_3 C11_3 C12_3 118.7(15) . . ?
C10_3 C11_3 C6_3 118.4(14) . . ?
C10_3 C11_3 C12_3 122.0(17) . . ?
C11_3 C12_3 H12A_3 108.9 . . ?
C11_3 C12_3 H12B_3 108.9 . . ?
H12A_3 C12_3 H12B_3 107.7 . . ?
N3_3 C12_3 C11_3 113.3(16) . . ?
N3_3 C12_3 H12A_3 108.9 . . ?
N3_3 C12_3 H12B_3 108.9 . . ?
N3_3 C13_3 C16_3 122.7(17) . . ?
N4_3 C13_3 C16_3 125.3(18) . . ?
N4_3 C13_3 N3_3 111.0(14) . . ?
C15_3 C14_3 H14_3 127.4 . . ?
C15_3 C14_3 N3_3 105.2(14) . . ?
N3_3 C14_3 H14_3 127.4 . . ?
C14_3 C15_3 H15_3 124.6 . . ?
C14_3 C15_3 N4_3 110.9(14) . . ?
N4_3 C15_3 H15_3 124.6 . . ?
C13_3 C16_3 H16A_3 109.5 . . ?
C13_3 C16_3 H16B_3 109.5 . . ?
C13_3 C16_3 H16C_3 109.5 . . ?
H16A_3 C16_3 H16B_3 109.5 . . ?
H16A_3 C16_3 H16C_3 109.5 . . ?
H16B_3 C16_3 H16C_3 109.5 . . ?
C2_3 N1_3 C4_3 104.3(13) . . ?
C2_3 N2_3 C3_3 105.4(13) . . ?
C2_3 N2_3 C5_3 127.4(17) . . ?
C3_3 N2_3 C5_3 126.2(16) . . ?
C13_3 N3_3 C12_3 126.5(15) . . ?
C13_3 N3_3 C14_3 106.8(12) . . ?
C14_3 N3_3 C12_3 126.5(16) . . ?
C13_3 N4_3 C15_3 104.6(12) . . ?
H1A_4 C1_4 H1B_4 109.5 . . ?
H1A_4 C1_4 H1C_4 109.5 . . ?
H1B_4 C1_4 H1C_4 109.5 . . ?
C2_4 C1_4 H1A_4 109.5 . . ?
C2_4 C1_4 H1B_4 109.5 . . ?
C2_4 C1_4 H1C_4 109.5 . . ?
N1_4 C2_4 C1_4 125.0(12) . . ?
N1_4 C2_4 N2_4 112.9(11) . . ?
N2_4 C2_4 C1_4 121.8(12) . . ?
C4_4 C3_4 H3_4 126.0 . . ?
C4_4 C3_4 N2_4 107.9(11) . . ?
N2_4 C3_4 H3_4 126.0 . . ?
C3_4 C4_4 H4_4 125.0 . . ?
C3_4 C4_4 N1_4 109.9(11) . . ?
N1_4 C4_4 H4_4 125.0 . . ?
H5A_4 C5_4 H5B_4 107.6 . . ?
C6_4 C5_4 H5A_4 108.6 . . ?
C6_4 C5_4 H5B_4 108.6 . . ?
N2_4 C5_4 H5A_4 108.6 . . ?
N2_4 C5_4 H5B_4 108.6 . . ?
N2_4 C5_4 C6_4 114.8(11) . . ?
C7_4 C6_4 C5_4 121.4(10) . . ?
C7_4 C6_4 C11_4 119.4(10) . . ?
C11_4 C6_4 C5_4 119.2(10) . . ?
C6_4 C7_4 H7_4 119.5 . . ?
C8_4 C7_4 C6_4 121.0(11) . . ?
C8_4 C7_4 H7_4 119.5 . . ?
C7_4 C8_4 H8_4 120.0 . . ?
C7_4 C8_4 C9_4 120.0(12) . . ?
C9_4 C8_4 H8_4 120.0 . . ?
C8_4 C9_4 H9_4 120.3 . . ?
C8_4 C9_4 C10_4 119.5(11) . . ?
C10_4 C9_4 H9_4 120.3 . . ?
C9_4 C10_4 H10_4 119.4 . . ?
C11_4 C10_4 C9_4 121.2(11) . . ?
C11_4 C10_4 H10_4 119.4 . . ?
C6_4 C11_4 C12_4 119.2(10) . . ?
C10_4 C11_4 C6_4 118.7(10) . . ?
C10_4 C11_4 C12_4 122.1(10) . . ?
C11_4 C12_4 H12A_4 109.0 . . ?
C11_4 C12_4 H12B_4 109.0 . . ?
H12A_4 C12_4 H12B_4 107.8 . . ?
N3_4 C12_4 C11_4 113.0(9) . . ?
N3_4 C12_4 H12A_4 109.0 . . ?
N3_4 C12_4 H12B_4 109.0 . . ?
N3_4 C13_4 C16_4 123.1(10) . . ?
N4_4 C13_4 C16_4 125.8(10) . . ?
N4_4 C13_4 N3_4 111.1(9) . . ?
C15_4 C14_4 H14_4 127.3 . . ?
C15_4 C14_4 N3_4 105.4(9) . . ?
N3_4 C14_4 H14_4 127.3 . . ?
C14_4 C15_4 H15_4 124.4 . . ?
C14_4 C15_4 N4_4 111.2(10) . . ?
N4_4 C15_4 H15_4 124.4 . . ?
C13_4 C16_4 H16A_4 109.5 . . ?
C13_4 C16_4 H16B_4 109.5 . . ?
C13_4 C16_4 H16C_4 109.5 . . ?
H16A_4 C16_4 H16B_4 109.5 . . ?
H16A_4 C16_4 H16C_4 109.5 . . ?
H16B_4 C16_4 H16C_4 109.5 . . ?
C2_4 N1_4 Cu3 129.7(9) . 4_566 ?
C2_4 N1_4 C4_4 103.7(11) . . ?
C4_4 N1_4 Cu3 126.4(9) . 4_566 ?
C2_4 N2_4 C3_4 105.3(10) . . ?
C2_4 N2_4 C5_4 128.8(11) . . ?
C3_4 N2_4 C5_4 125.3(11) . . ?
C13_4 N3_4 C12_4 125.5(9) . . ?
C13_4 N3_4 C14_4 107.6(9) . . ?
C14_4 N3_4 C12_4 126.6(9) . . ?
C13_4 N4_4 Cu2 131.1(8) . . ?
C13_4 N4_4 C15_4 104.7(9) . . ?
C15_4 N4_4 Cu2 124.0(8) . . ?

_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 1.285
_oxdiff_exptl_absorpt_empirical_full_min 0.704
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9936(5)
2 0.0064(5)

