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

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

data_111
_database_code_depnum_ccdc_archive 'CCDC 2052835'
loop_
_audit_author_name
_audit_author_address
'chun sun' 'Hebei University of Technology'
_audit_update_record             
;
2020-12-28 deposited with the CCDC.	2021-01-25 downloaded from the CCDC.
;
_audit_creation_date             2020-07-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H44 Cu4 I4 N4'
_chemical_formula_sum            'C32 H44 Cu4 I4 N4'
_chemical_formula_weight         1246.47
_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      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                   19.2933(12)
_cell_length_b                   29.3326(18)
_cell_length_c                   7.5241(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.005(2)
_cell_angle_gamma                90
_cell_volume                     4247.7(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9881
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.263
_cell_measurement_theta_min      2.973
_shelx_estimated_absorpt_T_max   0.547
_shelx_estimated_absorpt_T_min   0.362
_exptl_absorpt_coefficient_mu    4.908
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1239 before and 0.0721 after correction.
The Ratio of minimum to maximum transmission is 0.7449.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.949
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1261
_diffrn_reflns_av_unetI/netI     0.0909
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            89620
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.558
_diffrn_reflns_theta_min         2.970
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5205
_reflns_number_total             9777
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.997
_refine_diff_density_min         -1.480
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         9777
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.1731
_refine_ls_R_factor_gt           0.0825
_refine_ls_restrained_S_all      1.071
_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)+(0.0792P)²+33.6632P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1811
_refine_ls_wR_factor_ref         0.2130
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
2. Restrained distances
 C23-C24
 1.4 with sigma of 0.02
3. Rigid bond restraints
 C7, C6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C15, C16
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 N2, C16
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C3, C4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C24) \\sim Ueq, Uanis(C23) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), N3(H3A,H3B), N2(H2A,H2B), C32(H32A,H32B), N4(H4A,H4B), C16(H16A,
 H16B), C8(H8A,H8B), C24(H24A,H24B), C7(H7A,H7B), C15(H15A,H15B), C23(H23A,
 H23B), C31(H31A,H31B)
5.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C5(H5), C4(H4), C3(H3),
 C2(H2), C1(H1), C21(H21), C20(H20), C19(H19), C18(H18), C17(H17), C9(H9),
 C13(H13), C12(H12), C11(H11), C10(H10)
5.c Fitted hexagon refined as free rotating group:
 C30(C25,C26,C27,C28,C29), C6(C5,C4,C3,C2,C1), C21(C20,C19,C18,C17,C22),
 C9(C14,C13,C12,C11,C10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I4 I 0.59822(5) 0.67706(3) 0.08089(11) 0.0587(3) Uani 1 1 d . . . . .
I1 I 0.44198(5) 0.68217(3) 0.49064(11) 0.0586(3) Uani 1 1 d . . . . .
I2 I 0.43662(5) 0.56586(3) 0.08730(11) 0.0596(3) Uani 1 1 d . . . . .
I3 I 0.60405(5) 0.57048(3) 0.52442(11) 0.0582(3) Uani 1 1 d . . . . .
Cu4 Cu 0.56802(9) 0.59105(6) 0.1814(2) 0.0653(5) Uani 1 1 d . . . . .
Cu2 Cu 0.46601(9) 0.65409(6) 0.1644(2) 0.0653(5) Uani 1 1 d . . . . .
Cu1 Cu 0.47318(9) 0.59369(6) 0.4234(2) 0.0651(5) Uani 1 1 d . . . . .
Cu3 Cu 0.57297(9) 0.65824(6) 0.4157(2) 0.0657(5) Uani 1 1 d . . . . .
N1 N 0.4089(5) 0.5587(4) 0.5762(13) 0.056(3) Uani 1 1 d . . . . .
H1A H 0.417035 0.529025 0.564669 0.067 Uiso 1 1 calc R . . . .
H1B H 0.418944 0.566069 0.689807 0.067 Uiso 1 1 calc R . . . .
N3 N 0.6324(5) 0.6954(4) 0.5952(13) 0.061(3) Uani 1 1 d . . . . .
H3A H 0.627252 0.724679 0.565991 0.073 Uiso 1 1 calc R . . . .
H3B H 0.615408 0.691783 0.701239 0.073 Uiso 1 1 calc R . . . .
N2 N 0.4116(6) 0.6898(4) -0.0276(14) 0.070(3) Uani 1 1 d . U . . .
H2A H 0.418585 0.719283 -0.004360 0.084 Uiso 1 1 calc R . . . .
H2B H 0.430223 0.684009 -0.130124 0.084 Uiso 1 1 calc R . . . .
C32 C 0.7031(7) 0.5628(5) 0.0453(19) 0.066(4) Uani 1 1 d . . . . .
H32A H 0.720222 0.559892 0.169047 0.079 Uiso 1 1 calc R . . . .
H32B H 0.709698 0.594316 0.010717 0.079 Uiso 1 1 calc R . . . .
N4 N 0.6295(6) 0.5532(4) 0.0321(15) 0.067(3) Uani 1 1 d . . . . .
H4A H 0.623932 0.524030 0.060974 0.080 Uiso 1 1 calc R . . . .
H4B H 0.614069 0.556294 -0.081470 0.080 Uiso 1 1 calc R . . . .
C30 C 0.8221(5) 0.5460(4) -0.0539(15) 0.072(4) Uani 1 1 d . . . . .
C25 C 0.8687(7) 0.5250(4) 0.0697(14) 0.100(6) Uani 1 1 d G . . . .
H25 H 0.853304 0.502662 0.145050 0.120 Uiso 1 1 calc R . . . .
C26 C 0.9384(6) 0.5376(5) 0.0806(17) 0.139(8) Uani 1 1 d G U . . .
H26 H 0.969545 0.523592 0.163294 0.167 Uiso 1 1 calc R . . . .
C27 C 0.9614(5) 0.5710(5) -0.032(2) 0.140(8) Uani 1 1 d G U . . .
H27 H 1.008033 0.579435 -0.024716 0.168 Uiso 1 1 calc R . . . .
C28 C 0.9149(8) 0.5920(4) -0.1556(19) 0.133(8) Uani 1 1 d G U . . .
H28 H 0.930279 0.614349 -0.230973 0.160 Uiso 1 1 calc R . . . .
C29 C 0.8452(7) 0.5794(4) -0.1665(15) 0.114(7) Uani 1 1 d G . . . .
H29 H 0.814037 0.593419 -0.249221 0.136 Uiso 1 1 calc R . . . .
C16 C 0.3353(9) 0.6828(6) -0.057(2) 0.091(5) Uani 1 1 d . U . . .
H16A H 0.319351 0.695195 -0.172173 0.109 Uiso 1 1 calc R . . . .
H16B H 0.325435 0.650338 -0.058564 0.109 Uiso 1 1 calc R . . . .
C8 C 0.3338(8) 0.5673(6) 0.531(2) 0.090(5) Uani 1 1 d . . . . .
H8A H 0.325808 0.599968 0.533079 0.108 Uiso 1 1 calc R . . . .
H8B H 0.322033 0.556721 0.410907 0.108 Uiso 1 1 calc R . . . .
C24 C 0.7149(11) 0.6846(7) 0.617(3) 0.125(7) Uani 1 1 d D U . . .
H24A H 0.735447 0.692992 0.734009 0.150 Uiso 1 1 calc R . . . .
H24B H 0.725185 0.653000 0.592275 0.150 Uiso 1 1 calc R . . . .
C7 C 0.2880(9) 0.5458(6) 0.649(2) 0.099(5) Uani 1 1 d . U . . .
H7A H 0.297967 0.557039 0.769383 0.119 Uiso 1 1 calc R . . . .
H7B H 0.295918 0.513106 0.649842 0.119 Uiso 1 1 calc R . . . .
C6 C 0.2117(5) 0.5557(5) 0.5886(17) 0.100(6) Uani 1 1 d . U . . .
C5 C 0.1761(8) 0.5919(4) 0.6588(18) 0.126(8) Uani 1 1 d G . . . .
H5 H 0.199706 0.612745 0.734002 0.151 Uiso 1 1 calc R . . . .
C4 C 0.1052(8) 0.5971(5) 0.616(2) 0.141(9) Uani 1 1 d G U . . .
H4 H 0.081440 0.621318 0.663421 0.169 Uiso 1 1 calc R . . . .
C3 C 0.0700(5) 0.5659(6) 0.504(2) 0.134(8) Uani 1 1 d G U . . .
H3 H 0.022570 0.569368 0.475730 0.161 Uiso 1 1 calc R . . . .
C2 C 0.1056(7) 0.5297(5) 0.4339(18) 0.129(8) Uani 1 1 d G . . . .
H2 H 0.081965 0.508844 0.358620 0.155 Uiso 1 1 calc R . . . .
C1 C 0.1764(7) 0.5245(4) 0.4761(18) 0.108(6) Uani 1 1 d G . . . .
H1 H 0.200231 0.500271 0.429198 0.130 Uiso 1 1 calc R . . . .
C15 C 0.2986(11) 0.7040(7) 0.078(3) 0.121(7) Uani 1 1 d . U . . .
H15A H 0.306958 0.736638 0.077145 0.145 Uiso 1 1 calc R . . . .
H15B H 0.315432 0.692359 0.193916 0.145 Uiso 1 1 calc R . . . .
C23 C 0.7344(12) 0.7135(8) 0.486(3) 0.145(8) Uani 1 1 d D U . . .
H23A H 0.732135 0.745392 0.519202 0.174 Uiso 1 1 calc R . . . .
H23B H 0.708625 0.708381 0.372277 0.174 Uiso 1 1 calc R . . . .
C21 C 0.8666(9) 0.7193(5) 0.590(2) 0.144(9) Uani 1 1 d . . . . .
H21 H 0.852221 0.740160 0.673072 0.173 Uiso 1 1 calc R . . . .
C20 C 0.9368(8) 0.7144(6) 0.564(2) 0.136(9) Uani 1 1 d G . . . .
H20 H 0.969479 0.732024 0.629992 0.164 Uiso 1 1 calc R . . . .
C19 C 0.9582(7) 0.6833(7) 0.440(3) 0.171(13) Uani 1 1 d G . . . .
H19 H 1.005225 0.679989 0.422940 0.205 Uiso 1 1 calc R . . . .
C18 C 0.9094(11) 0.6569(6) 0.342(2) 0.168(13) Uani 1 1 d G . . . .
H18 H 0.923714 0.636089 0.258967 0.202 Uiso 1 1 calc R . . . .
C17 C 0.8391(9) 0.6618(6) 0.368(2) 0.147(9) Uani 1 1 d G . . . .
H17 H 0.806456 0.644224 0.302045 0.177 Uiso 1 1 calc R . . . .
C22 C 0.8177(6) 0.6930(6) 0.492(2) 0.158(11) Uani 1 1 d G . . . .
C9 C 0.1872(10) 0.6607(5) 0.1417(18) 0.120(7) Uani 1 1 d . . . . .
H9 H 0.213935 0.641273 0.216262 0.144 Uiso 1 1 calc R . . . .
C14 C 0.2191(6) 0.6948(6) 0.048(2) 0.110(7) Uani 1 1 d G . . . .
C13 C 0.1792(10) 0.7238(5) -0.0633(19) 0.137(8) Uani 1 1 d G . . . .
H13 H 0.200477 0.746611 -0.125853 0.164 Uiso 1 1 calc R . . . .
C12 C 0.1074(10) 0.7188(6) -0.081(2) 0.144(9) Uani 1 1 d G . . . .
H12 H 0.080665 0.738200 -0.155896 0.173 Uiso 1 1 calc R . . . .
C11 C 0.0755(6) 0.6847(8) 0.012(3) 0.157(11) Uani 1 1 d G . . . .
H11 H 0.027487 0.681325 0.000138 0.189 Uiso 1 1 calc R . . . .
C10 C 0.1154(10) 0.6557(6) 0.124(2) 0.148(10) Uani 1 1 d G . . . .
H10 H 0.094121 0.632861 0.186218 0.178 Uiso 1 1 calc R . . . .
C31 C 0.7474(6) 0.5325(5) -0.068(2) 0.076(4) Uani 1 1 d . . . . .
H31A H 0.743379 0.501067 -0.029511 0.091 Uiso 1 1 calc R . . . .
H31B H 0.729639 0.534274 -0.191472 0.091 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I4 Cu4 2.7090(19) . ?
I4 Cu2 2.753(2) . ?
I4 Cu3 2.6572(18) . ?
I1 Cu2 2.6604(18) . ?
I1 Cu1 2.7195(19) . ?
I1 Cu3 2.720(2) . ?
I2 Cu4 2.688(2) . ?
I2 Cu2 2.7038(19) . ?
I2 Cu1 2.7038(19) . ?
I3 Cu4 2.694(2) . ?
I3 Cu1 2.673(2) . ?
I3 Cu3 2.754(2) . ?
Cu4 Cu2 2.697(3) . ?
Cu4 Cu1 2.671(2) . ?
Cu4 Cu3 2.642(2) . ?
Cu4 N4 2.022(10) . ?
Cu2 Cu1 2.630(2) . ?
Cu2 Cu3 2.703(3) . ?
Cu2 N2 2.019(11) . ?
Cu1 Cu3 2.704(2) . ?
Cu1 N1 2.028(9) . ?
Cu3 N3 2.028(9) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C8 1.485(19) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 C24 1.62(2) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 C16 1.487(19) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 N4 1.445(17) . ?
C32 C31 1.533(17) . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
C30 C25 1.3900 . ?
C30 C29 1.3900 . ?
C30 C31 1.492(16) . ?
C25 H25 0.9300 . ?
C25 C26 1.3900 . ?
C26 H26 0.9300 . ?
C26 C27 1.3900 . ?
C27 H27 0.9300 . ?
C27 C28 1.3900 . ?
C28 H28 0.9300 . ?
C28 C29 1.3900 . ?
C29 H29 0.9300 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C15 1.42(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C7 1.44(2) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C23 1.374(16) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C6 1.539(19) . ?
C6 C5 1.3900 . ?
C6 C1 1.3900 . ?
C5 H5 0.9300 . ?
C5 C4 1.3900 . ?
C4 H4 0.9300 . ?
C4 C3 1.3900 . ?
C3 H3 0.9300 . ?
C3 C2 1.3900 . ?
C2 H2 0.9300 . ?
C2 C1 1.3900 . ?
C1 H1 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C14 1.56(2) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C22 1.71(3) . ?
C21 H21 0.9300 . ?
C21 C20 1.3900 . ?
C21 C22 1.3900 . ?
C20 H20 0.9300 . ?
C20 C19 1.3900 . ?
C19 H19 0.9300 . ?
C19 C18 1.3900 . ?
C18 H18 0.9300 . ?
C18 C17 1.3900 . ?
C17 H17 0.9300 . ?
C17 C22 1.3900 . ?
C9 H9 0.9300 . ?
C9 C14 1.3900 . ?
C9 C10 1.3900 . ?
C14 C13 1.3900 . ?
C13 H13 0.9300 . ?
C13 C12 1.3900 . ?
C12 H12 0.9300 . ?
C12 C11 1.3900 . ?
C11 H11 0.9300 . ?
C11 C10 1.3900 . ?
C10 H10 0.9300 . ?
C31 H31A 0.9700 . ?
C31 H31B 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
Cu4 I4 Cu2 59.17(5) . . ?
Cu3 I4 Cu4 58.97(5) . . ?
Cu3 I4 Cu2 59.91(5) . . ?
Cu2 I1 Cu1 58.53(5) . . ?
Cu2 I1 Cu3 60.30(6) . . ?
Cu3 I1 Cu1 59.61(5) . . ?
Cu4 I2 Cu2 60.03(5) . . ?
Cu4 I2 Cu1 59.40(5) . . ?
Cu2 I2 Cu1 58.21(5) . . ?
Cu4 I3 Cu3 58.00(5) . . ?
Cu1 I3 Cu4 59.69(5) . . ?
Cu1 I3 Cu3 59.73(5) . . ?
I2 Cu4 I4 113.57(7) . . ?
I2 Cu4 I3 111.49(6) . . ?
I2 Cu4 Cu2 60.28(6) . . ?
I3 Cu4 I4 115.45(7) . . ?
I3 Cu4 Cu2 109.72(7) . . ?
Cu2 Cu4 I4 61.22(6) . . ?
Cu1 Cu4 I4 109.52(7) . . ?
Cu1 Cu4 I2 60.60(6) . . ?
Cu1 Cu4 I3 59.77(6) . . ?
Cu1 Cu4 Cu2 58.68(6) . . ?
Cu3 Cu4 I4 59.53(5) . . ?
Cu3 Cu4 I2 111.74(7) . . ?
Cu3 Cu4 I3 62.14(6) . . ?
Cu3 Cu4 Cu2 60.81(7) . . ?
Cu3 Cu4 Cu1 61.18(6) . . ?
N4 Cu4 I4 102.2(3) . . ?
N4 Cu4 I2 106.4(3) . . ?
N4 Cu4 I3 106.7(4) . . ?
N4 Cu4 Cu2 143.6(4) . . ?
N4 Cu4 Cu1 148.3(3) . . ?
N4 Cu4 Cu3 141.8(3) . . ?
I1 Cu2 I4 111.03(7) . . ?
I1 Cu2 I2 116.54(7) . . ?
I1 Cu2 Cu4 110.01(7) . . ?
I1 Cu2 Cu3 60.94(5) . . ?
I2 Cu2 I4 111.66(7) . . ?
Cu4 Cu2 I4 59.60(6) . . ?
Cu4 Cu2 I2 59.68(6) . . ?
Cu4 Cu2 Cu3 58.58(6) . . ?
Cu1 Cu2 I4 109.41(7) . . ?
Cu1 Cu2 I1 61.86(6) . . ?
Cu1 Cu2 I2 60.89(6) . . ?
Cu1 Cu2 Cu4 60.17(6) . . ?
Cu1 Cu2 Cu3 60.91(6) . . ?
Cu3 Cu2 I4 58.29(5) . . ?
Cu3 Cu2 I2 109.37(7) . . ?
N2 Cu2 I4 98.8(3) . . ?
N2 Cu2 I1 112.6(3) . . ?
N2 Cu2 I2 104.6(3) . . ?
N2 Cu2 Cu4 137.0(3) . . ?
N2 Cu2 Cu1 151.4(3) . . ?
N2 Cu2 Cu3 144.2(3) . . ?
I2 Cu1 I1 114.55(7) . . ?
I2 Cu1 Cu3 109.33(7) . . ?
I3 Cu1 I1 114.02(7) . . ?
I3 Cu1 I2 111.62(7) . . ?
I3 Cu1 Cu3 61.62(6) . . ?
Cu4 Cu1 I1 109.00(7) . . ?
Cu4 Cu1 I2 60.00(6) . . ?
Cu4 Cu1 I3 60.54(6) . . ?
Cu4 Cu1 Cu3 58.88(6) . . ?
Cu2 Cu1 I1 59.61(5) . . ?
Cu2 Cu1 I2 60.89(6) . . ?
Cu2 Cu1 I3 112.45(7) . . ?
Cu2 Cu1 Cu4 61.15(7) . . ?
Cu2 Cu1 Cu3 60.87(6) . . ?
Cu3 Cu1 I1 60.20(6) . . ?
N1 Cu1 I1 103.0(3) . . ?
N1 Cu1 I2 104.3(3) . . ?
N1 Cu1 I3 108.2(3) . . ?
N1 Cu1 Cu4 147.9(3) . . ?
N1 Cu1 Cu2 139.3(3) . . ?
N1 Cu1 Cu3 146.2(3) . . ?
I4 Cu3 I1 112.17(7) . . ?
I4 Cu3 I3 115.17(7) . . ?
I4 Cu3 Cu2 61.80(6) . . ?
I4 Cu3 Cu1 110.11(7) . . ?
I1 Cu3 I3 111.46(6) . . ?
Cu4 Cu3 I4 61.49(5) . . ?
Cu4 Cu3 I1 109.88(7) . . ?
Cu4 Cu3 I3 59.86(6) . . ?
Cu4 Cu3 Cu2 60.60(7) . . ?
Cu4 Cu3 Cu1 59.95(6) . . ?
Cu2 Cu3 I1 58.77(6) . . ?
Cu2 Cu3 I3 107.79(7) . . ?
Cu2 Cu3 Cu1 58.23(6) . . ?
Cu1 Cu3 I1 60.19(6) . . ?
Cu1 Cu3 I3 58.65(6) . . ?
N3 Cu3 I4 112.8(3) . . ?
N3 Cu3 I1 102.3(3) . . ?
N3 Cu3 I3 101.7(3) . . ?
N3 Cu3 Cu4 146.9(3) . . ?
N3 Cu3 Cu2 149.2(3) . . ?
N3 Cu3 Cu1 137.1(3) . . ?
Cu1 N1 H1A 108.7 . . ?
Cu1 N1 H1B 108.7 . . ?
H1A N1 H1B 107.6 . . ?
C8 N1 Cu1 114.2(9) . . ?
C8 N1 H1A 108.7 . . ?
C8 N1 H1B 108.7 . . ?
Cu3 N3 H3A 107.8 . . ?
Cu3 N3 H3B 107.8 . . ?
H3A N3 H3B 107.1 . . ?
C24 N3 Cu3 118.0(9) . . ?
C24 N3 H3A 107.8 . . ?
C24 N3 H3B 107.8 . . ?
Cu2 N2 H2A 107.4 . . ?
Cu2 N2 H2B 107.4 . . ?
H2A N2 H2B 106.9 . . ?
C16 N2 Cu2 119.6(9) . . ?
C16 N2 H2A 107.4 . . ?
C16 N2 H2B 107.4 . . ?
H32A C32 H32B 107.5 . . ?
N4 C32 H32A 108.4 . . ?
N4 C32 H32B 108.4 . . ?
N4 C32 C31 115.5(11) . . ?
C31 C32 H32A 108.4 . . ?
C31 C32 H32B 108.4 . . ?
Cu4 N4 H4A 107.9 . . ?
Cu4 N4 H4B 107.9 . . ?
C32 N4 Cu4 117.8(8) . . ?
C32 N4 H4A 107.9 . . ?
C32 N4 H4B 107.9 . . ?
H4A N4 H4B 107.2 . . ?
C25 C30 C29 120.0 . . ?
C25 C30 C31 120.4(11) . . ?
C29 C30 C31 119.6(11) . . ?
C30 C25 H25 120.0 . . ?
C30 C25 C26 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
N2 C16 H16A 109.3 . . ?
N2 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
C15 C16 N2 111.7(16) . . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
N1 C8 H8A 108.6 . . ?
N1 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
C7 C8 N1 114.6(15) . . ?
C7 C8 H8A 108.6 . . ?
C7 C8 H8B 108.6 . . ?
N3 C24 H24A 112.4 . . ?
N3 C24 H24B 112.4 . . ?
H24A C24 H24B 109.9 . . ?
C23 C24 N3 97.0(17) . . ?
C23 C24 H24A 112.4 . . ?
C23 C24 H24B 112.4 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C8 C7 C6 110.5(14) . . ?
H7A C7 H7B 108.1 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C5 C6 C7 121.3(11) . . ?
C5 C6 C1 120.0 . . ?
C1 C6 C7 118.3(11) . . ?
C6 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C2 H2 120.0 . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2 120.0 . . ?
C6 C1 H1 120.0 . . ?
C2 C1 C6 120.0 . . ?
C2 C1 H1 120.0 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 C14 110.7(16) . . ?
H15A C15 H15B 108.1 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C24 C23 H23A 112.9 . . ?
C24 C23 H23B 112.9 . . ?
C24 C23 C22 93.9(17) . . ?
H23A C23 H23B 110.4 . . ?
C22 C23 H23A 112.9 . . ?
C22 C23 H23B 112.9 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C18 C17 C22 120.0 . . ?
C22 C17 H17 120.0 . . ?
C21 C22 C23 114.8(14) . . ?
C17 C22 C23 122.4(14) . . ?
C17 C22 C21 120.0 . . ?
C14 C9 H9 120.0 . . ?
C14 C9 C10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C14 C15 121.2(15) . . ?
C9 C14 C13 120.0 . . ?
C13 C14 C15 118.6(15) . . ?
C14 C13 H13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C32 C31 H31A 109.1 . . ?
C32 C31 H31B 109.1 . . ?
C30 C31 C32 112.4(12) . . ?
C30 C31 H31A 109.1 . . ?
C30 C31 H31B 109.1 . . ?
H31A C31 H31B 107.9 . . ?

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
Cu2 N2 C16 C15 75.2(18) . . . . ?
Cu1 N1 C8 C7 -174.8(12) . . . . ?
Cu3 N3 C24 C23 87.8(17) . . . . ?
N1 C8 C7 C6 -178.5(12) . . . . ?
N3 C24 C23 C22 -170.2(12) . . . . ?
N2 C16 C15 C14 -178.1(13) . . . . ?
N4 C32 C31 C30 177.3(12) . . . . ?
C30 C25 C26 C27 0.0 . . . . ?
C25 C30 C29 C28 0.0 . . . . ?
C25 C30 C31 C32 93.7(14) . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C29 C30 C25 C26 0.0 . . . . ?
C29 C30 C31 C32 -86.8(14) . . . . ?
C16 C15 C14 C9 98.9(17) . . . . ?
C16 C15 C14 C13 -86.5(18) . . . . ?
C8 C7 C6 C5 -94.0(16) . . . . ?
C8 C7 C6 C1 93.0(16) . . . . ?
C24 C23 C22 C21 -98.9(17) . . . . ?
C24 C23 C22 C17 100.2(18) . . . . ?
C7 C6 C5 C4 -172.9(13) . . . . ?
C7 C6 C1 C2 173.1(13) . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C5 C6 C1 C2 0.0 . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C4 C3 C2 C1 0.0 . . . . ?
C3 C2 C1 C6 0.0 . . . . ?
C1 C6 C5 C4 0.0 . . . . ?
C15 C14 C13 C12 -174.7(14) . . . . ?
C21 C20 C19 C18 0.0 . . . . ?
C20 C21 C22 C23 -161.3(15) . . . . ?
C20 C21 C22 C17 0.0 . . . . ?
C20 C19 C18 C17 0.0 . . . . ?
C19 C18 C17 C22 0.0 . . . . ?
C18 C17 C22 C23 159.9(16) . . . . ?
C18 C17 C22 C21 0.0 . . . . ?
C22 C21 C20 C19 0.0 . . . . ?
C9 C14 C13 C12 0.0 . . . . ?
C14 C9 C10 C11 0.0 . . . . ?
C14 C13 C12 C11 0.0 . . . . ?
C13 C12 C11 C10 0.0 . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C10 C9 C14 C15 174.5(14) . . . . ?
C10 C9 C14 C13 0.0 . . . . ?
C31 C32 N4 Cu4 178.8(10) . . . . ?
C31 C30 C25 C26 179.5(11) . . . . ?
C31 C30 C29 C28 -179.5(11) . . . . ?

_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_ZNZ5464_0m
_database_code_depnum_ccdc_archive 'CCDC 2052838'
loop_
_audit_author_name
_audit_author_address
'Chun Sun'
;Hebei University of Technology
China
;
_audit_update_record             
;
2020-12-28 deposited with the CCDC.	2021-01-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H44 Cu4 I4 N4'
_chemical_formula_weight         1246.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 -2.7974 3.6876 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I 0.0030 5.4350 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

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

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

_cell_length_a                   10.3866(9)
_cell_length_b                   10.3829(9)
_cell_length_c                   38.197(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.055(7)
_cell_angle_gamma                90
_cell_volume                     4088.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9893
_cell_measurement_theta_min      4.05
_cell_measurement_theta_max      56.98

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.025
_exptl_crystal_F_000             2368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    27.548
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20021
_diffrn_reflns_av_unetI/netI     0.0889
_diffrn_reflns_av_R_equivalents  0.0795
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         2.028
_diffrn_reflns_theta_max         57.113
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8068
_reflns_number_gt                6635
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_max     0.975
_reflns_Friedel_fraction_full    1.000

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 4-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1691P)²+330.5826P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00015(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_abs_structure_Flack   ?
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8068
_refine_ls_number_parameters     401
_refine_ls_number_restraints     777
_refine_ls_R_factor_all          0.1326
_refine_ls_R_factor_gt           0.1146
_refine_ls_wR_factor_ref         0.3218
_refine_ls_wR_factor_gt          0.3028
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.6877(9) 0.3314(8) 0.5372(3) 0.0488(16) Uani 1 1 d . U . . .
Cu2 Cu 0.4442(9) 0.3825(8) 0.5351(3) 0.0495(16) Uani 1 1 d . U . . .
Cu3 Cu 0.5694(9) 0.4738(8) 0.4839(3) 0.0484(16) Uani 1 1 d . U . . .
Cu4 Cu 0.5221(9) 0.2265(7) 0.4867(3) 0.0484(16) Uani 1 1 d . U . . .
I1 I 0.7591(6) 0.3097(3) 0.47134(16) 0.0464(8) Uani 1 1 d . U . . .
I2 I 0.3232(6) 0.3855(3) 0.46858(17) 0.0474(8) Uani 1 1 d . U . . .
I3 I 0.6059(6) 0.5763(3) 0.54926(17) 0.0484(8) Uani 1 1 d . U . . .
I4 I 0.5334(5) 0.1414(3) 0.55319(17) 0.0467(8) Uani 1 1 d . U . . .
C1_1 C 0.852(6) 0.281(4) 0.6086(10) 0.057(6) Uani 1 1 d D U . . .
H1A_1 H 0.795587 0.204571 0.609556 0.069 Uiso 1 1 calc R U . . .
H1AB_1 H 0.940299 0.256422 0.619608 0.069 Uiso 1 1 calc R U . . .
C2_1 C 0.803(5) 0.387(4) 0.6297(9) 0.058(5) Uani 1 1 d D U . . .
H2A_1 H 0.718686 0.417713 0.617511 0.069 Uiso 1 1 calc R U . . .
H2AB_1 H 0.864576 0.459499 0.631257 0.069 Uiso 1 1 calc R U . . .
C3_1 C 0.784(4) 0.343(5) 0.6662(9) 0.061(5) Uani 1 1 d D U . . .
C4_1 C 0.870(4) 0.291(6) 0.7247(10) 0.063(6) Uani 1 1 d D U . . .
H4_1 H 0.941693 0.297467 0.742735 0.075 Uiso 1 1 calc R U . . .
C5_1 C 0.891(4) 0.319(6) 0.6914(11) 0.061(6) Uani 1 1 d D U . . .
H5_1 H 0.976708 0.323498 0.685226 0.073 Uiso 1 1 calc R U . . .
C6_1 C 0.762(5) 0.255(6) 0.7337(11) 0.063(6) Uani 1 1 d D U . . .
H6_1 H 0.755400 0.217859 0.756125 0.075 Uiso 1 1 calc R U . . .
C7_1 C 0.652(4) 0.273(6) 0.7091(11) 0.062(6) Uani 1 1 d D U . . .
H7_1 H 0.568044 0.264161 0.716570 0.075 Uiso 1 1 calc R U . . .
C8_1 C 0.661(4) 0.303(6) 0.6747(11) 0.062(6) Uani 1 1 d D U . . .
H8_1 H 0.587732 0.297214 0.657149 0.074 Uiso 1 1 calc R U . . .
N1_1 N 0.859(4) 0.315(5) 0.5705(8) 0.054(5) Uani 1 1 d D U . . .
H1B_1 H 0.908381 0.254493 0.561252 0.065 Uiso 1 1 calc R U . . .
H1C_1 H 0.901765 0.391399 0.570005 0.065 Uiso 1 1 calc R U . . .
C1_2 C 0.504(6) 0.079(3) 0.4172(9) 0.054(6) Uani 1 1 d D U . . .
H1A_2 H 0.430642 0.134640 0.407371 0.064 Uiso 1 1 calc R U . . .
H1AB_2 H 0.585121 0.121656 0.412501 0.064 Uiso 1 1 calc R U . . .
C2_2 C 0.493(5) -0.047(3) 0.3984(9) 0.053(5) Uani 1 1 d D U . . .
H2A_2 H 0.404816 -0.082811 0.399079 0.064 Uiso 1 1 calc R U . . .
H2AB_2 H 0.556098 -0.108517 0.410682 0.064 Uiso 1 1 calc R U . . .
C3_2 C 0.518(4) -0.033(5) 0.3607(9) 0.054(5) Uani 1 1 d D U . . .
C4_2 C 0.661(4) -0.029(5) 0.3170(10) 0.055(5) Uani 1 1 d D U . . .
H4_2 H 0.747652 -0.020577 0.311437 0.066 Uiso 1 1 calc R U . . .
C5_2 C 0.644(4) -0.038(5) 0.3514(10) 0.055(5) Uani 1 1 d D U . . .
H5_2 H 0.716071 -0.046928 0.368973 0.066 Uiso 1 1 calc R U . . .
C6_2 C 0.570(4) -0.033(5) 0.2916(10) 0.056(6) Uani 1 1 d D U . . .
H6_2 H 0.586142 -0.049606 0.268138 0.067 Uiso 1 1 calc R U . . .
C7_2 C 0.444(4) -0.010(5) 0.2996(10) 0.054(5) Uani 1 1 d D U . . .
H7_2 H 0.377313 0.010968 0.281063 0.065 Uiso 1 1 calc R U . . .
C8_2 C 0.414(4) -0.018(5) 0.3333(10) 0.054(5) Uani 1 1 d D U . . .
H8_2 H 0.326304 -0.012706 0.338273 0.065 Uiso 1 1 calc R U . . .
N1_2 N 0.503(5) 0.069(4) 0.4566(8) 0.050(5) Uani 1 1 d D U . . .
H1B_2 H 0.567857 0.014051 0.464929 0.060 Uiso 1 1 calc R U . . .
H1C_2 H 0.427041 0.030662 0.460343 0.060 Uiso 1 1 calc R U . . .
C1_3 C 0.331(4) 0.369(6) 0.6043(10) 0.061(6) Uani 1 1 d D U . . .
H1A_3 H 0.370590 0.282535 0.607578 0.073 Uiso 1 1 calc R U . . .
H1AB_3 H 0.394429 0.432693 0.615044 0.073 Uiso 1 1 calc R U . . .
C2_3 C 0.213(4) 0.374(5) 0.6231(9) 0.062(6) Uani 1 1 d D U . . .
H2A_3 H 0.147154 0.314043 0.611374 0.074 Uiso 1 1 calc R U . . .
H2AB_3 H 0.176731 0.461711 0.621224 0.074 Uiso 1 1 calc R U . . .
C3_3 C 0.241(5) 0.338(4) 0.6613(9) 0.062(5) Uani 1 1 d D U . . .
C4_3 C 0.256(6) 0.182(4) 0.7072(10) 0.063(6) Uani 1 1 d D U . . .
H4_3 H 0.240810 0.096737 0.714272 0.076 Uiso 1 1 calc R U . . .
C5_3 C 0.235(6) 0.210(4) 0.6725(10) 0.063(6) Uani 1 1 d D U . . .
H5_3 H 0.216727 0.143135 0.655727 0.075 Uiso 1 1 calc R U . . .
C6_3 C 0.296(6) 0.264(5) 0.7312(10) 0.063(6) Uani 1 1 d D U . . .
H6_3 H 0.324143 0.236526 0.754693 0.076 Uiso 1 1 calc R U . . .
C7_3 C 0.296(6) 0.394(4) 0.7219(10) 0.064(6) Uani 1 1 d D U . . .
H7_3 H 0.315393 0.456372 0.739868 0.077 Uiso 1 1 calc R U . . .
C8_3 C 0.270(6) 0.434(4) 0.6878(10) 0.063(6) Uani 1 1 d D U . . .
H8_3 H 0.271351 0.522631 0.681840 0.076 Uiso 1 1 calc R U . . .
N1_3 N 0.303(4) 0.396(5) 0.5651(9) 0.057(5) Uani 1 1 d D U . . .
H1B_3 H 0.270082 0.477629 0.562673 0.069 Uiso 1 1 calc R U . . .
H1C_3 H 0.238186 0.341847 0.556129 0.069 Uiso 1 1 calc R U . . .
C1_4 C 0.605(4) 0.602(6) 0.4148(10) 0.062(6) Uani 1 1 d D U . . .
H1A_4 H 0.619089 0.687040 0.404009 0.074 Uiso 1 1 calc R U . . .
H1AB_4 H 0.685061 0.550931 0.414311 0.074 Uiso 1 1 calc R U . . .
C2_4 C 0.496(4) 0.536(5) 0.3931(9) 0.065(6) Uani 1 1 d D U . . .
H2A_4 H 0.416558 0.589169 0.392221 0.079 Uiso 1 1 calc R U . . .
H2AB_4 H 0.478181 0.452649 0.404405 0.079 Uiso 1 1 calc R U . . .
C3_4 C 0.525(5) 0.510(4) 0.3561(9) 0.067(6) Uani 1 1 d D U . . .
C4_4 C 0.573(6) 0.367(4) 0.3113(11) 0.069(6) Uani 1 1 d D U . . .
H4_4 H 0.594821 0.281701 0.304826 0.083 Uiso 1 1 calc R U . . .
C5_4 C 0.552(6) 0.387(4) 0.3450(11) 0.068(6) Uani 1 1 d D U . . .
H5_4 H 0.556105 0.316538 0.361163 0.082 Uiso 1 1 calc R U . . .
C6_4 C 0.566(7) 0.453(5) 0.2876(10) 0.069(6) Uani 1 1 d D U . . .
H6_4 H 0.574579 0.432125 0.263804 0.083 Uiso 1 1 calc R U . . .
C7_4 C 0.544(6) 0.580(4) 0.2976(11) 0.068(6) Uani 1 1 d D U . . .
H7_4 H 0.547381 0.646855 0.280708 0.082 Uiso 1 1 calc R U . . .
C8_4 C 0.520(6) 0.611(4) 0.3308(11) 0.068(6) Uani 1 1 d D U . . .
H8_4 H 0.499888 0.697379 0.336789 0.082 Uiso 1 1 calc R U . . .
N1_4 N 0.583(5) 0.623(5) 0.4528(8) 0.058(5) Uani 1 1 d D U . . .
H1B_4 H 0.508336 0.669261 0.452647 0.070 Uiso 1 1 calc R U . . .
H1C_4 H 0.648539 0.673291 0.463041 0.070 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
Cu1 N1_1 2.06(5) . ?
Cu1 Cu2 2.576(10) . ?
Cu1 Cu4 2.655(11) . ?
Cu1 I4 2.660(8) . ?
Cu1 Cu3 2.686(11) . ?
Cu1 I1 2.717(9) . ?
Cu1 I3 2.738(9) . ?
Cu2 N1_3 1.98(4) . ?
Cu2 I3 2.635(8) . ?
Cu2 Cu3 2.652(10) . ?
Cu2 Cu4 2.658(11) . ?
Cu2 I2 2.692(9) . ?
Cu2 I4 2.729(9) . ?
Cu3 N1_4 1.97(5) . ?
Cu3 Cu4 2.619(10) . ?
Cu3 I1 2.692(9) . ?
Cu3 I3 2.697(9) . ?
Cu3 I2 2.712(8) . ?
Cu4 N1_2 1.99(4) . ?
Cu4 I2 2.669(9) . ?
Cu4 I4 2.680(9) . ?
Cu4 I1 2.739(8) . ?
C1_1 C2_1 1.492(19) . ?
C1_1 N1_1 1.51(3) . ?
C2_1 C3_1 1.50(4) . ?
C3_1 C5_1 1.40(4) . ?
C3_1 C8_1 1.42(4) . ?
C4_1 C6_1 1.27(4) . ?
C4_1 C5_1 1.35(4) . ?
C6_1 C7_1 1.40(5) . ?
C7_1 C8_1 1.37(4) . ?
C1_2 C2_2 1.492(19) . ?
C1_2 N1_2 1.51(3) . ?
C2_2 C3_2 1.50(4) . ?
C3_2 C5_2 1.39(4) . ?
C3_2 C8_2 1.42(4) . ?
C4_2 C6_2 1.27(4) . ?
C4_2 C5_2 1.35(4) . ?
C6_2 C7_2 1.40(5) . ?
C7_2 C8_2 1.36(4) . ?
C1_3 C2_3 1.489(19) . ?
C1_3 N1_3 1.51(3) . ?
C2_3 C3_3 1.50(4) . ?
C3_3 C5_3 1.40(4) . ?
C3_3 C8_3 1.42(4) . ?
C4_3 C6_3 1.28(4) . ?
C4_3 C5_3 1.35(4) . ?
C6_3 C7_3 1.40(5) . ?
C7_3 C8_3 1.36(4) . ?
C1_4 C2_4 1.493(14) . ?
C1_4 N1_4 1.51(3) . ?
C2_4 C3_4 1.50(4) . ?
C3_4 C5_4 1.39(4) . ?
C3_4 C8_4 1.42(4) . ?
C4_4 C6_4 1.27(4) . ?
C4_4 C5_4 1.35(4) . ?
C6_4 C7_4 1.40(5) . ?
C7_4 C8_4 1.36(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1_1 Cu1 Cu2 143.6(10) . . ?
N1_1 Cu1 Cu4 147.9(13) . . ?
Cu2 Cu1 Cu4 61.1(3) . . ?
N1_1 Cu1 I4 107.2(14) . . ?
Cu2 Cu1 I4 62.8(3) . . ?
Cu4 Cu1 I4 60.5(3) . . ?
N1_1 Cu1 Cu3 142.3(14) . . ?
Cu2 Cu1 Cu3 60.5(3) . . ?
Cu4 Cu1 Cu3 58.7(3) . . ?
I4 Cu1 Cu3 110.5(3) . . ?
N1_1 Cu1 I1 104.5(10) . . ?
Cu2 Cu1 I1 111.5(4) . . ?
Cu4 Cu1 I1 61.3(2) . . ?
I4 Cu1 I1 113.1(3) . . ?
Cu3 Cu1 I1 59.8(2) . . ?
N1_1 Cu1 I3 103.5(13) . . ?
Cu2 Cu1 I3 59.4(3) . . ?
Cu4 Cu1 I3 108.5(3) . . ?
I4 Cu1 I3 116.2(3) . . ?
Cu3 Cu1 I3 59.6(3) . . ?
I1 Cu1 I3 111.0(3) . . ?
N1_3 Cu2 Cu1 142.6(13) . . ?
N1_3 Cu2 I3 109.0(15) . . ?
Cu1 Cu2 I3 63.4(3) . . ?
N1_3 Cu2 Cu3 150.2(15) . . ?
Cu1 Cu2 Cu3 61.8(3) . . ?
I3 Cu2 Cu3 61.3(3) . . ?
N1_3 Cu2 Cu4 139.4(15) . . ?
Cu1 Cu2 Cu4 60.9(3) . . ?
I3 Cu2 Cu4 111.6(3) . . ?
Cu3 Cu2 Cu4 59.1(3) . . ?
N1_3 Cu2 I2 104.6(13) . . ?
Cu1 Cu2 I2 112.0(3) . . ?
I3 Cu2 I2 113.4(3) . . ?
Cu3 Cu2 I2 61.0(3) . . ?
Cu4 Cu2 I2 59.8(3) . . ?
N1_3 Cu2 I4 100.0(15) . . ?
Cu1 Cu2 I4 60.1(3) . . ?
I3 Cu2 I4 117.4(3) . . ?
Cu3 Cu2 I4 109.4(3) . . ?
Cu4 Cu2 I4 59.6(3) . . ?
I2 Cu2 I4 110.8(3) . . ?
N1_4 Cu3 Cu4 145.4(11) . . ?
N1_4 Cu3 Cu2 143.5(15) . . ?
Cu4 Cu3 Cu2 60.6(3) . . ?
N1_4 Cu3 Cu1 146.2(14) . . ?
Cu4 Cu3 Cu1 60.0(3) . . ?
Cu2 Cu3 Cu1 57.7(3) . . ?
N1_4 Cu3 I1 106.4(15) . . ?
Cu4 Cu3 I1 62.1(3) . . ?
Cu2 Cu3 I1 109.9(3) . . ?
Cu1 Cu3 I1 60.7(3) . . ?
N1_4 Cu3 I3 103.7(11) . . ?
Cu4 Cu3 I3 110.8(3) . . ?
Cu2 Cu3 I3 59.0(2) . . ?
Cu1 Cu3 I3 61.1(2) . . ?
I1 Cu3 I3 113.1(3) . . ?
N1_4 Cu3 I2 105.7(14) . . ?
Cu4 Cu3 I2 60.0(2) . . ?
Cu2 Cu3 I2 60.2(2) . . ?
Cu1 Cu3 I2 108.0(3) . . ?
I1 Cu3 I2 116.0(3) . . ?
I3 Cu3 I2 110.8(3) . . ?
N1_2 Cu4 Cu3 141.9(11) . . ?
N1_2 Cu4 Cu1 139.9(15) . . ?
Cu3 Cu4 Cu1 61.2(3) . . ?
N1_2 Cu4 Cu2 152.0(13) . . ?
Cu3 Cu4 Cu2 60.3(3) . . ?
Cu1 Cu4 Cu2 58.0(3) . . ?
N1_2 Cu4 I2 109.8(14) . . ?
Cu3 Cu4 I2 61.7(3) . . ?
Cu1 Cu4 I2 110.2(3) . . ?
Cu2 Cu4 I2 60.7(3) . . ?
N1_2 Cu4 I4 105.4(11) . . ?
Cu3 Cu4 I4 112.0(3) . . ?
Cu1 Cu4 I4 59.8(2) . . ?
Cu2 Cu4 I4 61.5(2) . . ?
I2 Cu4 I4 113.1(3) . . ?
N1_2 Cu4 I1 99.5(13) . . ?
Cu3 Cu4 I1 60.3(2) . . ?
Cu1 Cu4 I1 60.5(2) . . ?
Cu2 Cu4 I1 108.4(3) . . ?
I2 Cu4 I1 115.9(3) . . ?
I4 Cu4 I1 111.8(3) . . ?
Cu3 I1 Cu1 59.6(2) . . ?
Cu3 I1 Cu4 57.7(2) . . ?
Cu1 I1 Cu4 58.2(2) . . ?
Cu4 I2 Cu2 59.5(2) . . ?
Cu4 I2 Cu3 58.2(2) . . ?
Cu2 I2 Cu3 58.8(2) . . ?
Cu2 I3 Cu3 59.6(2) . . ?
Cu2 I3 Cu1 57.2(2) . . ?
Cu3 I3 Cu1 59.2(2) . . ?
Cu1 I4 Cu4 59.6(2) . . ?
Cu1 I4 Cu2 57.1(2) . . ?
Cu4 I4 Cu2 58.9(2) . . ?
C2_1 C1_1 N1_1 114(3) . . ?
C1_1 C2_1 C3_1 112(3) . . ?
C5_1 C3_1 C8_1 117(3) . . ?
C5_1 C3_1 C2_1 121(3) . . ?
C8_1 C3_1 C2_1 121(3) . . ?
C6_1 C4_1 C5_1 124(4) . . ?
C4_1 C5_1 C3_1 119(3) . . ?
C4_1 C6_1 C7_1 117(3) . . ?
C8_1 C7_1 C6_1 122(3) . . ?
C7_1 C8_1 C3_1 117(3) . . ?
C1_1 N1_1 Cu1 118(3) . . ?
C2_2 C1_2 N1_2 114(2) . . ?
C1_2 C2_2 C3_2 111(3) . . ?
C5_2 C3_2 C8_2 118(3) . . ?
C5_2 C3_2 C2_2 121(3) . . ?
C8_2 C3_2 C2_2 121(3) . . ?
C6_2 C4_2 C5_2 124(3) . . ?
C4_2 C5_2 C3_2 119(3) . . ?
C4_2 C6_2 C7_2 118(3) . . ?
C8_2 C7_2 C6_2 122(3) . . ?
C7_2 C8_2 C3_2 117(3) . . ?
C1_2 N1_2 Cu4 120(2) . . ?
C2_3 C1_3 N1_3 114(3) . . ?
C1_3 C2_3 C3_3 113(3) . . ?
C5_3 C3_3 C8_3 117(3) . . ?
C5_3 C3_3 C2_3 122(3) . . ?
C8_3 C3_3 C2_3 121(3) . . ?
C6_3 C4_3 C5_3 124(3) . . ?
C4_3 C5_3 C3_3 120(3) . . ?
C4_3 C6_3 C7_3 118(3) . . ?
C8_3 C7_3 C6_3 122(3) . . ?
C7_3 C8_3 C3_3 118(3) . . ?
C1_3 N1_3 Cu2 119(3) . . ?
C2_4 C1_4 N1_4 114(3) . . ?
C1_4 C2_4 C3_4 112(3) . . ?
C5_4 C3_4 C8_4 118(3) . . ?
C5_4 C3_4 C2_4 121(3) . . ?
C8_4 C3_4 C2_4 121(3) . . ?
C6_4 C4_4 C5_4 125(3) . . ?
C4_4 C5_4 C3_4 120(3) . . ?
C4_4 C6_4 C7_4 118(3) . . ?
C8_4 C7_4 C6_4 122(3) . . ?
C7_4 C8_4 C3_4 117(3) . . ?
C1_4 N1_4 Cu3 120(4) . . ?

_refine_diff_density_max         3.111
_refine_diff_density_min         -2.826
_refine_diff_density_rms         0.384



