# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_exp_32677_07_300_00_auto
_database_code_depnum_ccdc_archive 'CCDC 2405688'
loop_
_audit_author_name
_audit_author_address
'Xiaodi Guo'
;Fujian Institute of Research on the  Structure of Matter
China
;
_audit_update_record             
;
2024-11-27 deposited with the CCDC.	2025-06-10 downloaded from the CCDC.
;
_audit_creation_date             2024-03-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H22 Cu3 I3 N4 O8 Zn, 3(H2 O)'
_chemical_formula_sum            'C36 H28 Cu3 I3 N4 O11 Zn'
_chemical_formula_weight         1329.31
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   13.7556(6)
_cell_length_b                   29.2549(13)
_cell_length_c                   10.2849(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.676(4)
_cell_angle_gamma                90
_cell_volume                     4091.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10811
_cell_measurement_temperature    300.00(10)
_cell_measurement_theta_max      28.6120
_cell_measurement_theta_min      1.9940
_shelx_estimated_absorpt_T_max   0.665
_shelx_estimated_absorpt_T_min   0.349
_exptl_absorpt_coefficient_mu    4.444
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.158
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2544
_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  0.0270
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18058
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         2.570
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      300.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -45.00  60.00   0.50    0.29    --  -22.45  77.00 -30.00  210
  2  ω    -40.00  48.00   0.50    0.29    --  -22.45  77.00   0.00  176
  3  ω    -71.00  10.00   0.50    0.29    --  -22.45  77.00 150.00  162
  4  ω    -62.00  27.00   0.50    0.29    --  -22.45  77.00 -90.00  178
  5  ω     -9.00  92.00   0.50    0.29    --   23.07  77.00 120.00  202
  6  ω     -5.00 102.00   0.50    0.29    --   23.07  77.00-120.00  214
  7  ω     -6.00  19.00   0.50    0.29    --   23.07  77.00  90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0367025000
_diffrn_orient_matrix_UB_12      -0.0139666000
_diffrn_orient_matrix_UB_13      0.0212774000
_diffrn_orient_matrix_UB_21      0.0212284000
_diffrn_orient_matrix_UB_22      0.0037505000
_diffrn_orient_matrix_UB_23      0.0663171000
_diffrn_orient_matrix_UB_31      -0.0305719000
_diffrn_orient_matrix_UB_32      0.0194276000
_diffrn_orient_matrix_UB_33      0.0025297000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3409
_reflns_number_total             3831
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.101a 64-bit (release 13-12-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.080
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         3831
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0273
_refine_ls_restrained_S_all      1.216
_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)+(0.0472P)²+8.2737P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0831
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 H1W-H1W_$5
 2.2 with sigma of 0.02
 H2W-H2W_$4
 1.34 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O3W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: Cu2(0.5) O3W(0.5) H3WA(0.5) H3WB(0.5)
5.a Riding coordinates:
 O3W(H3WA,H3WB), O1W(H1W)
5.b Free rotating group:
 O2W(H2W)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C8(H8), C11(H11), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 1.05168(3) 0.500000 0.31496(4) 0.04468(12) Uani 1 2 d S T P . .
I2 I 0.76093(3) 0.500000 0.00468(4) 0.03900(12) Uani 1 2 d S T P . .
I3 I 1.000000 0.60095(2) 0.000000 0.03747(11) Uani 1 2 d S T P . .
Zn1 Zn 1.000000 0.78809(2) 1.500000 0.03206(16) Uani 1 2 d S T P . .
Cu1 Cu 0.90804(4) 0.54550(2) 0.14615(5) 0.04797(16) Uani 1 1 d . . . . .
Cu2 Cu 1.07691(8) 0.51813(4) 0.08361(10) 0.0593(4) Uani 0.5 1 d . . P . .
O3 O 0.9833(3) 0.72919(18) 1.2862(4) 0.0946(16) Uani 1 1 d . . . . .
O4 O 0.8826(2) 0.75535(11) 1.4152(3) 0.0540(8) Uani 1 1 d . . . . .
O1 O 0.4874(4) 0.6536(3) 1.1927(4) 0.182(4) Uani 1 1 d . . . . .
O2 O 0.5627(3) 0.67023(12) 1.3901(3) 0.0563(9) Uani 1 1 d . . . . .
N1 N 0.8473(2) 0.58045(12) 0.2850(3) 0.0402(8) Uani 1 1 d . . . . .
N2 N 0.7545(2) 0.65984(10) 0.9006(3) 0.0298(7) Uani 1 1 d . . . . .
C1 C 0.7669(3) 0.56582(17) 0.3348(4) 0.0502(11) Uani 1 1 d . . . . .
H1 H 0.726589 0.544148 0.287502 0.060 Uiso 1 1 calc R U . . .
C2 C 0.7419(3) 0.58141(16) 0.4518(4) 0.0469(11) Uani 1 1 d . . . . .
H2 H 0.687478 0.569499 0.483913 0.056 Uiso 1 1 calc R U . . .
C3 C 0.7984(3) 0.61483(13) 0.5205(3) 0.0327(8) Uani 1 1 d . . . . .
C4 C 0.7790(3) 0.63156(13) 0.6511(4) 0.0324(8) Uani 1 1 d . . . . .
C5 C 0.7315(3) 0.60451(14) 0.7322(4) 0.0388(9) Uani 1 1 d . . . . .
H5 H 0.707693 0.575955 0.703070 0.047 Uiso 1 1 calc R U . . .
C6 C 0.7189(3) 0.61933(14) 0.8552(4) 0.0368(9) Uani 1 1 d . . . . .
H6 H 0.685409 0.601034 0.907660 0.044 Uiso 1 1 calc R U . . .
C7 C 0.7455(3) 0.67443(13) 1.0338(4) 0.0319(8) Uani 1 1 d . . . . .
C8 C 0.6592(3) 0.66498(15) 1.0832(4) 0.0393(9) Uani 1 1 d . . . . .
H8 H 0.607579 0.649957 1.031685 0.047 Uiso 1 1 calc R U . . .
C9 C 0.6512(3) 0.67834(15) 1.2111(4) 0.0381(9) Uani 1 1 d . . . . .
C10 C 0.5585(4) 0.6665(2) 1.2668(5) 0.0675(16) Uani 1 1 d . . . . .
C11 C 0.7278(3) 0.70139(13) 1.2855(4) 0.0357(9) Uani 1 1 d . . . . .
H11 H 0.721762 0.710976 1.370087 0.043 Uiso 1 1 calc R U . . .
C12 C 0.8142(3) 0.71039(13) 1.2346(4) 0.0359(9) Uani 1 1 d . . . . .
C13 C 0.9008(3) 0.73383(16) 1.3168(4) 0.0482(11) Uani 1 1 d . . . . .
C14 C 0.8236(3) 0.69636(13) 1.1085(4) 0.0363(9) Uani 1 1 d . . . . .
H14 H 0.881581 0.701607 1.074683 0.044 Uiso 1 1 calc R U . . .
C15 C 0.8012(3) 0.68699(13) 0.8240(4) 0.0362(9) Uani 1 1 d . . . . .
H15 H 0.825586 0.715104 0.856185 0.043 Uiso 1 1 calc R U . . .
C16 C 0.8133(3) 0.67386(14) 0.6994(4) 0.0400(9) Uani 1 1 d . . . . .
H16 H 0.844525 0.693296 0.647222 0.048 Uiso 1 1 calc R U . . .
C17 C 0.8773(3) 0.63152(14) 0.4664(4) 0.0375(9) Uani 1 1 d . . . . .
H17 H 0.915823 0.654909 0.508155 0.045 Uiso 1 1 calc R U . . .
C18 C 0.8986(3) 0.61356(15) 0.3511(4) 0.0389(9) Uani 1 1 d . . . . .
H18 H 0.952367 0.625316 0.317075 0.047 Uiso 1 1 calc R U . . .
O3W O 0.4967(13) 0.5555(6) 0.8915(19) 0.236(9) Uani 0.5 1 d . U P . .
H3WA H 0.443497 0.546934 0.844900 0.354 Uiso 0.5 1 d R U P . .
H3WB H 0.533027 0.564004 0.836000 0.354 Uiso 0.5 1 d R U P . .
O1W O 0.500000 0.5814(3) 0.500000 0.227(7) Uani 1 2 d S T P . .
H1W H 0.474630 0.594048 0.428440 0.341 Uiso 1 1 d DR U . . .
O2W O 1.000000 0.7492(2) 1.000000 0.101(2) Uani 1 2 d GS T P . .
H2W H 1.014891 0.767204 0.941231 0.152 Uiso 1 1 d DG 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 2.7668(7) . ?
I1 Cu1 2.7668(7) 6_565 ?
I1 Cu2 2.5125(11) . ?
I1 Cu2 2.5125(11) 6_565 ?
I2 Cu1 2.6637(6) . ?
I2 Cu1 2.6637(6) 6_565 ?
I2 Cu2 2.5870(11) 2_755 ?
I2 Cu2 2.5870(11) 5_765 ?
I3 Cu1 2.6579(6) 2_755 ?
I3 Cu1 2.6579(6) . ?
I3 Cu2 2.7302(12) . ?
I3 Cu2 2.7302(12) 2_755 ?
Zn1 O4 1.965(3) 2_758 ?
Zn1 O4 1.965(3) . ?
Zn1 O2 1.950(3) 7_668 ?
Zn1 O2 1.950(3) 8_565 ?
Cu1 N1 2.036(3) . ?
O3 C13 1.231(6) . ?
O4 C13 1.248(5) . ?
O1 C10 1.206(7) . ?
O2 C10 1.266(5) . ?
N1 C1 1.356(5) . ?
N1 C18 1.324(5) . ?
N2 C6 1.339(5) . ?
N2 C7 1.458(5) . ?
N2 C15 1.347(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.378(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.377(6) . ?
C3 C4 1.490(5) . ?
C3 C17 1.381(5) . ?
C4 C5 1.385(5) . ?
C4 C16 1.389(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.373(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.387(5) . ?
C7 C14 1.381(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.393(5) . ?
C9 C10 1.514(6) . ?
C9 C11 1.381(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.394(6) . ?
C12 C13 1.517(6) . ?
C12 C14 1.384(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.372(5) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.369(5) . ?
C18 H18 0.9300 . ?
O3W H3WA 0.8500 . ?
O3W H3WB 0.8505 . ?
O1W H1W 0.8500 2_656 ?
O1W H1W 0.8500 . ?
O2W H2W 0.8502 . ?
O2W H2W 0.850(16) 2_757 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu1 57.51(2) 6_565 . ?
Cu2 I1 Cu1 59.45(3) 6_565 6_565 ?
Cu2 I1 Cu1 72.23(3) 6_565 . ?
Cu2 I1 Cu1 72.23(3) . 6_565 ?
Cu2 I1 Cu1 59.45(3) . . ?
Cu2 I1 Cu2 24.37(6) 6_565 . ?
Cu1 I2 Cu1 59.96(3) . 6_565 ?
Cu2 I2 Cu1 70.73(3) 2_755 6_565 ?
Cu2 I2 Cu1 57.66(3) 2_755 . ?
Cu2 I2 Cu1 57.66(3) 5_765 6_565 ?
Cu2 I2 Cu1 70.73(3) 5_765 . ?
Cu2 I2 Cu2 23.66(6) 2_755 5_765 ?
Cu1 I3 Cu1 104.78(3) 2_755 . ?
Cu1 I3 Cu2 58.34(3) 2_755 2_755 ?
Cu1 I3 Cu2 56.06(3) 2_755 . ?
Cu1 I3 Cu2 58.34(3) . . ?
Cu1 I3 Cu2 56.06(3) . 2_755 ?
Cu2 I3 Cu2 54.90(5) 2_755 . ?
O4 Zn1 O4 121.6(2) . 2_758 ?
O2 Zn1 O4 99.02(14) 8_565 2_758 ?
O2 Zn1 O4 116.93(14) 8_565 . ?
O2 Zn1 O4 116.93(14) 7_668 2_758 ?
O2 Zn1 O4 99.02(15) 7_668 . ?
O2 Zn1 O2 102.6(2) 7_668 8_565 ?
I2 Cu1 I1 120.94(2) . . ?
I3 Cu1 I1 107.02(2) . . ?
I3 Cu1 I2 112.53(2) . . ?
N1 Cu1 I1 97.54(10) . . ?
N1 Cu1 I2 106.02(10) . . ?
N1 Cu1 I3 111.78(10) . . ?
I1 Cu2 I2 122.59(5) . 5_765 ?
I1 Cu2 I3 112.54(4) . . ?
I1 Cu2 Cu1 129.96(5) . 5_765 ?
I1 Cu2 Cu1 173.06(6) . 2_755 ?
I2 Cu2 I3 112.65(4) 5_765 . ?
I2 Cu2 Cu1 55.82(2) 5_765 5_765 ?
I3 Cu2 Cu1 111.54(4) . 5_765 ?
Cu1 Cu2 I2 62.69(3) 2_755 5_765 ?
Cu1 Cu2 I3 60.52(3) 2_755 . ?
Cu1 Cu2 Cu1 56.19(3) 2_755 5_765 ?
C13 O4 Zn1 110.8(3) . . ?
C10 O2 Zn1 132.7(4) . 7_668 ?
C1 N1 Cu1 123.4(3) . . ?
C18 N1 Cu1 118.9(3) . . ?
C18 N1 C1 116.1(3) . . ?
C6 N2 C7 120.5(3) . . ?
C6 N2 C15 120.0(3) . . ?
C15 N2 C7 119.5(3) . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.4(4) . . ?
C2 C1 H1 118.3 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.1(4) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 C4 122.1(4) . . ?
C2 C3 C17 117.5(3) . . ?
C17 C3 C4 120.4(4) . . ?
C5 C4 C3 121.4(3) . . ?
C5 C4 C16 117.3(3) . . ?
C16 C4 C3 121.2(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.8(4) . . ?
C6 C5 H5 119.6 . . ?
N2 C6 C5 120.7(4) . . ?
N2 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C8 C7 N2 119.0(3) . . ?
C14 C7 N2 119.3(3) . . ?
C14 C7 C8 121.7(3) . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 119.0(4) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 C10 118.9(4) . . ?
C11 C9 C8 119.8(4) . . ?
C11 C9 C10 121.2(4) . . ?
O1 C10 O2 124.7(5) . . ?
O1 C10 C9 118.8(4) . . ?
O2 C10 C9 116.4(4) . . ?
C9 C11 H11 119.8 . . ?
C9 C11 C12 120.5(3) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C13 121.2(4) . . ?
C14 C12 C11 120.1(4) . . ?
C14 C12 C13 118.7(4) . . ?
O3 C13 O4 124.6(4) . . ?
O3 C13 C12 119.0(4) . . ?
O4 C13 C12 116.4(4) . . ?
C7 C14 C12 118.9(4) . . ?
C7 C14 H14 120.5 . . ?
C12 C14 H14 120.5 . . ?
N2 C15 H15 119.4 . . ?
N2 C15 C16 121.1(4) . . ?
C16 C15 H15 119.4 . . ?
C4 C16 H16 120.0 . . ?
C15 C16 C4 120.1(4) . . ?
C15 C16 H16 120.0 . . ?
C3 C17 H17 120.1 . . ?
C18 C17 C3 119.9(4) . . ?
C18 C17 H17 120.1 . . ?
N1 C18 C17 123.9(4) . . ?
N1 C18 H18 118.0 . . ?
C17 C18 H18 118.0 . . ?
H3WA O3W H3WB 104.5 . . ?
H1W O1W H1W 128.5 . 2_656 ?
H2W O2W H2W 103.3 . 2_757 ?

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
Zn1 O4 C13 O3 8.1(7) . . . . ?
Zn1 O4 C13 C12 -174.7(3) . . . . ?
Zn1 O2 C10 O1 -69.3(10) 7_668 . . . ?
Zn1 O2 C10 C9 111.8(5) 7_668 . . . ?
Cu1 N1 C1 C2 161.0(4) . . . . ?
Cu1 N1 C18 C17 -163.2(3) . . . . ?
N1 C1 C2 C3 2.6(8) . . . . ?
N2 C7 C8 C9 179.1(4) . . . . ?
N2 C7 C14 C12 179.5(3) . . . . ?
N2 C15 C16 C4 -1.3(6) . . . . ?
C1 N1 C18 C17 3.0(6) . . . . ?
C1 C2 C3 C4 -176.7(4) . . . . ?
C1 C2 C3 C17 1.0(7) . . . . ?
C2 C3 C4 C5 25.0(6) . . . . ?
C2 C3 C4 C16 -158.9(4) . . . . ?
C2 C3 C17 C18 -2.4(6) . . . . ?
C3 C4 C5 C6 176.3(4) . . . . ?
C3 C4 C16 C15 -174.9(4) . . . . ?
C3 C17 C18 N1 0.4(7) . . . . ?
C4 C3 C17 C18 175.3(4) . . . . ?
C4 C5 C6 N2 -1.6(6) . . . . ?
C5 C4 C16 C15 1.3(6) . . . . ?
C6 N2 C7 C8 -39.3(5) . . . . ?
C6 N2 C7 C14 139.2(4) . . . . ?
C6 N2 C15 C16 -0.1(6) . . . . ?
C7 N2 C6 C5 -176.9(4) . . . . ?
C7 N2 C15 C16 178.3(4) . . . . ?
C7 C8 C9 C10 -177.7(4) . . . . ?
C7 C8 C9 C11 1.2(6) . . . . ?
C8 C7 C14 C12 -1.9(6) . . . . ?
C8 C9 C10 O1 -13.8(9) . . . . ?
C8 C9 C10 O2 165.2(5) . . . . ?
C8 C9 C11 C12 -1.6(6) . . . . ?
C9 C11 C12 C13 -177.3(4) . . . . ?
C9 C11 C12 C14 0.2(6) . . . . ?
C10 C9 C11 C12 177.3(4) . . . . ?
C11 C9 C10 O1 167.3(7) . . . . ?
C11 C9 C10 O2 -13.8(8) . . . . ?
C11 C12 C13 O3 158.4(5) . . . . ?
C11 C12 C13 O4 -18.9(6) . . . . ?
C11 C12 C14 C7 1.5(6) . . . . ?
C13 C12 C14 C7 179.1(4) . . . . ?
C14 C7 C8 C9 0.5(6) . . . . ?
C14 C12 C13 O3 -19.2(7) . . . . ?
C14 C12 C13 O4 163.5(4) . . . . ?
C15 N2 C6 C5 1.5(6) . . . . ?
C15 N2 C7 C8 142.3(4) . . . . ?
C15 N2 C7 C14 -39.1(5) . . . . ?
C16 C4 C5 C6 0.1(6) . . . . ?
C17 C3 C4 C5 -152.5(4) . . . . ?
C17 C3 C4 C16 23.5(6) . . . . ?
C18 N1 C1 C2 -4.5(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.591
_oxdiff_exptl_absorpt_empirical_full_min 0.778
####################################################################### 
# 
# 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_exp_32677_09_340_00_auto
_database_code_depnum_ccdc_archive 'CCDC 2405690'
loop_
_audit_author_name
_audit_author_address
'Xiaodi Guo'
;Fujian Institute of Research on the  Structure of Matter
China
;
_audit_update_record             
;
2024-11-27 deposited with the CCDC.	2025-06-10 downloaded from the CCDC.
;
_audit_creation_date             2024-01-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H22 Cu3 I3 N4 O8 Zn, 3(H2 O)'
_chemical_formula_sum            'C36 H28 Cu3 I3 N4 O11 Zn'
_chemical_formula_weight         1329.31
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   13.7420(6)
_cell_length_b                   29.4318(12)
_cell_length_c                   10.2786(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.672(4)
_cell_angle_gamma                90
_cell_volume                     4109.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9818
_cell_measurement_temperature    340.00(10)
_cell_measurement_theta_max      28.5940
_cell_measurement_theta_min      1.9940
_shelx_estimated_absorpt_T_max   0.666
_shelx_estimated_absorpt_T_min   0.350
_exptl_absorpt_coefficient_mu    4.424
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.148
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2544
_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  0.0301
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18140
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_min         2.561
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      340.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -45.00  60.00   0.50    0.29    --  -22.45  77.00 -30.00  210
  2  ω    -40.00  48.00   0.50    0.29    --  -22.45  77.00   0.00  176
  3  ω    -71.00  10.00   0.50    0.29    --  -22.45  77.00 150.00  162
  4  ω    -62.00  27.00   0.50    0.29    --  -22.45  77.00 -90.00  178
  5  ω     -9.00  92.00   0.50    0.29    --   23.07  77.00 120.00  202
  6  ω     -5.00 102.00   0.50    0.29    --   23.07  77.00-120.00  214
  7  ω     -6.00  19.00   0.50    0.29    --   23.07  77.00  90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0369456000
_diffrn_orient_matrix_UB_12      -0.0137552000
_diffrn_orient_matrix_UB_13      0.0213498000
_diffrn_orient_matrix_UB_21      0.0212417000
_diffrn_orient_matrix_UB_22      0.0037083000
_diffrn_orient_matrix_UB_23      0.0663533000
_diffrn_orient_matrix_UB_31      -0.0303309000
_diffrn_orient_matrix_UB_32      0.0194040000
_diffrn_orient_matrix_UB_33      0.0024481000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3356
_reflns_number_total             3850
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.101a 64-bit (release 13-12-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.992
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3850
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0298
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0543P)²+6.1002P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0923
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 H1W_$4-H1W
 1.34 with sigma of 0.02
 H3Wa-H3Wa_$5
 2.2 with sigma of 0.02
 H3Wb_$5-H3Wb
 2.2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O3W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: Cu2(0.5) O3W(0.5) H3Wa(0.5) H3Wb(0.5)
5.a Riding coordinates:
 O3W(H3Wa,H3Wb)
5.b Free rotating group:
 O1W(H1W), O2W(H2W)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C8(H8), C11(H11), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I -0.05159(3) 0.500000 0.68481(4) 0.05162(14) Uani 1 2 d S T P . .
I2 I 0.23912(3) 0.500000 0.99563(4) 0.04513(13) Uani 1 2 d S T P . .
I3 I 0.000000 0.60055(2) 1.000000 0.04345(13) Uani 1 2 d S T P . .
Zn1 Zn 0.000000 0.78762(2) -0.500000 0.03674(17) Uani 1 2 d S T P . .
Cu1 Cu 0.09204(5) 0.54539(2) 0.85394(6) 0.05577(18) Uani 1 1 d . . . . .
Cu2 Cu -0.07716(9) 0.51810(5) 0.91600(11) 0.0680(4) Uani 0.5 1 d . . P . .
O1 O 0.5106(4) 0.6524(3) -0.1963(5) 0.160(3) Uani 1 1 d . U . . .
O2 O 0.4360(3) 0.67164(13) -0.3903(3) 0.0636(9) Uani 1 1 d . . . . .
O3 O 0.0159(3) 0.72849(19) -0.2843(5) 0.1021(17) Uani 1 1 d . . . . .
O4 O 0.1162(3) 0.75474(12) -0.4133(3) 0.0614(9) Uani 1 1 d . . . . .
N1 N 0.1527(3) 0.58020(13) 0.7158(3) 0.0458(9) Uani 1 1 d . . . . .
N2 N 0.2463(2) 0.66004(11) 0.1011(3) 0.0338(7) Uani 1 1 d . . . . .
C1 C 0.2333(4) 0.56591(18) 0.6656(5) 0.0580(13) Uani 1 1 d . . . . .
H1 H 0.273807 0.544380 0.712757 0.070 Uiso 1 1 calc R U . . .
C2 C 0.2586(4) 0.58150(18) 0.5487(4) 0.0543(12) Uani 1 1 d . . . . .
H2 H 0.313264 0.569738 0.516802 0.065 Uiso 1 1 calc R U . . .
C3 C 0.2024(3) 0.61451(14) 0.4802(4) 0.0383(9) Uani 1 1 d . . . . .
C4 C 0.2214(3) 0.63138(14) 0.3500(4) 0.0367(9) Uani 1 1 d . . . . .
C5 C 0.2688(3) 0.60455(15) 0.2683(4) 0.0451(10) Uani 1 1 d . . . . .
H5 H 0.292432 0.576103 0.297095 0.054 Uiso 1 1 calc R U . . .
C6 C 0.2814(3) 0.61944(15) 0.1453(4) 0.0423(10) Uani 1 1 d . . . . .
H6 H 0.314452 0.601257 0.092297 0.051 Uiso 1 1 calc R U . . .
C7 C 0.2549(3) 0.67463(14) -0.0326(4) 0.0365(9) Uani 1 1 d . . . . .
C8 C 0.3411(3) 0.66523(15) -0.0819(4) 0.0438(10) Uani 1 1 d . . . . .
H8 H 0.393014 0.650452 -0.030414 0.053 Uiso 1 1 calc R U . . .
C9 C 0.3485(3) 0.67840(15) -0.2107(4) 0.0420(10) Uani 1 1 d . . . . .
C10 C 0.4403(4) 0.6665(2) -0.2674(5) 0.0683(16) Uani 1 1 d . . . . .
C11 C 0.2714(3) 0.70139(14) -0.2843(4) 0.0418(10) Uani 1 1 d . . . . .
H11 H 0.277128 0.711033 -0.368978 0.050 Uiso 1 1 calc R U . . .
C12 C 0.1853(3) 0.71024(15) -0.2330(4) 0.0420(10) Uani 1 1 d . . . . .
C13 C 0.0979(4) 0.73307(17) -0.3147(5) 0.0539(12) Uani 1 1 d . . . . .
C14 C 0.1769(3) 0.69609(15) -0.1064(4) 0.0418(9) Uani 1 1 d . . . . .
H14 H 0.118984 0.701111 -0.071981 0.050 Uiso 1 1 calc R U . . .
C15 C 0.1996(3) 0.68717(15) 0.1782(4) 0.0445(10) Uani 1 1 d . . . . .
H15 H 0.175247 0.715219 0.146768 0.053 Uiso 1 1 calc R U . . .
C16 C 0.1880(3) 0.67355(15) 0.3023(4) 0.0460(10) Uani 1 1 d . . . . .
H16 H 0.157277 0.692807 0.355327 0.055 Uiso 1 1 calc R U . . .
C17 C 0.1236(3) 0.63127(14) 0.5343(4) 0.0421(9) Uani 1 1 d . . . . .
H17 H 0.085491 0.654697 0.492803 0.051 Uiso 1 1 calc R U . . .
C18 C 0.1016(3) 0.61317(16) 0.6502(4) 0.0461(10) Uani 1 1 d . . . . .
H18 H 0.047803 0.624847 0.684160 0.055 Uiso 1 1 calc R U . . .
O3W O 0.5091(11) 0.5557(7) 0.1197(9) 0.252(9) Uani 0.5 1 d . U P . .
H3WA H 0.455387 0.567072 0.081940 0.378 Uiso 0.5 1 d DR U P . .
H3WB H 0.502507 0.527252 0.106900 0.378 Uiso 0.5 1 d DR U P . .
O1W O 0.500000 0.5829(3) 0.500000 0.243(8) Uani 1 2 d GS T P . .
H1W H 0.453183 0.600504 0.510028 0.365 Uiso 1 1 d DG U . . .
O2W O 0.000000 0.7493(4) 0.000000 0.133(3) Uani 1 2 d GS T P . .
H2W H 0.007639 0.748429 0.083578 0.200 Uiso 1 1 d G 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 2.7692(8) 6_565 ?
I1 Cu1 2.7692(8) . ?
I1 Cu2 2.5112(11) 6_565 ?
I1 Cu2 2.5112(11) . ?
I2 Cu1 2.6652(7) . ?
I2 Cu1 2.6652(7) 6_565 ?
I2 Cu2 2.5831(12) 5_567 ?
I2 Cu2 2.5831(12) 2_557 ?
I3 Cu1 2.6573(6) . ?
I3 Cu1 2.6573(6) 2_557 ?
I3 Cu2 2.7352(13) . ?
I3 Cu2 2.7352(13) 2_557 ?
Zn1 O2 1.945(3) 8_465 ?
Zn1 O2 1.945(3) 7_564 ?
Zn1 O4 1.963(3) 2_554 ?
Zn1 O4 1.963(3) . ?
Cu1 N1 2.029(4) . ?
O1 C10 1.195(7) . ?
O2 C10 1.265(5) . ?
O3 C13 1.221(6) . ?
O4 C13 1.255(6) . ?
N1 C1 1.358(6) . ?
N1 C18 1.321(6) . ?
N2 C6 1.342(5) . ?
N2 C7 1.462(5) . ?
N2 C15 1.353(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.379(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.369(6) . ?
C3 C4 1.486(5) . ?
C3 C17 1.381(6) . ?
C4 C5 1.385(6) . ?
C4 C16 1.387(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.373(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.384(6) . ?
C7 C14 1.370(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.398(5) . ?
C9 C10 1.508(6) . ?
C9 C11 1.382(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.390(6) . ?
C12 C13 1.516(6) . ?
C12 C14 1.388(6) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.370(6) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.379(6) . ?
C18 H18 0.9300 . ?
O3W H3WA 0.8499 . ?
O3W H3WB 0.8498 . ?
O1W H1W 0.84(3) 2_656 ?
O1W H1W 0.8440 . ?
O2W H2W 0.8500 . ?
O2W H2W 0.850(11) 2 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu1 57.69(3) . 6_565 ?
Cu2 I1 Cu1 72.33(4) . 6_565 ?
Cu2 I1 Cu1 59.45(3) . . ?
Cu2 I1 Cu1 59.45(3) 6_565 6_565 ?
Cu2 I1 Cu1 72.33(4) 6_565 . ?
Cu2 I1 Cu2 24.50(6) . 6_565 ?
Cu1 I2 Cu1 60.17(3) 6_565 . ?
Cu2 I2 Cu1 70.91(3) 5_567 . ?
Cu2 I2 Cu1 57.73(3) 5_567 6_565 ?
Cu2 I2 Cu1 57.73(3) 2_557 . ?
Cu2 I2 Cu1 70.91(3) 2_557 6_565 ?
Cu2 I2 Cu2 23.81(6) 5_567 2_557 ?
Cu1 I3 Cu1 104.69(3) . 2_557 ?
Cu1 I3 Cu2 58.31(3) . . ?
Cu1 I3 Cu2 58.31(3) 2_557 2_557 ?
Cu1 I3 Cu2 56.05(3) 2_557 . ?
Cu1 I3 Cu2 56.05(3) . 2_557 ?
Cu2 I3 Cu2 54.97(6) . 2_557 ?
O2 Zn1 O2 103.8(2) 8_465 7_564 ?
O2 Zn1 O4 116.68(15) 8_465 . ?
O2 Zn1 O4 116.68(15) 7_564 2_554 ?
O2 Zn1 O4 99.16(16) 8_465 2_554 ?
O2 Zn1 O4 99.16(16) 7_564 . ?
O4 Zn1 O4 120.9(2) 2_554 . ?
I2 Cu1 I1 120.74(2) . . ?
I3 Cu1 I1 107.13(2) . . ?
I3 Cu1 I2 112.57(2) . . ?
N1 Cu1 I1 97.65(11) . . ?
N1 Cu1 I2 106.14(11) . . ?
N1 Cu1 I3 111.57(11) . . ?
I1 Cu2 I2 122.68(5) . 5_567 ?
I1 Cu2 I3 112.58(4) . . ?
I1 Cu2 Cu1 129.79(5) . 5_567 ?
I1 Cu2 Cu1 173.01(6) . 2_557 ?
I2 Cu2 I3 112.68(4) 5_567 . ?
I2 Cu2 Cu1 55.81(3) 5_567 5_567 ?
I3 Cu2 Cu1 111.57(4) . 5_567 ?
Cu1 Cu2 I2 62.76(3) 2_557 5_567 ?
Cu1 Cu2 I3 60.42(3) 2_557 . ?
Cu1 Cu2 Cu1 56.33(3) 2_557 5_567 ?
C10 O2 Zn1 134.1(4) . 7_564 ?
C13 O4 Zn1 111.6(3) . . ?
C1 N1 Cu1 123.7(3) . . ?
C18 N1 Cu1 119.0(3) . . ?
C18 N1 C1 115.8(4) . . ?
C6 N2 C7 120.3(3) . . ?
C6 N2 C15 120.3(3) . . ?
C15 N2 C7 119.4(3) . . ?
N1 C1 H1 118.1 . . ?
N1 C1 C2 123.7(4) . . ?
C2 C1 H1 118.1 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.2(4) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 C4 122.5(4) . . ?
C2 C3 C17 117.5(4) . . ?
C17 C3 C4 119.9(4) . . ?
C5 C4 C3 121.2(4) . . ?
C5 C4 C16 117.2(4) . . ?
C16 C4 C3 121.5(4) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.8(4) . . ?
C6 C5 H5 119.6 . . ?
N2 C6 C5 120.5(4) . . ?
N2 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C8 C7 N2 118.7(3) . . ?
C14 C7 N2 119.2(4) . . ?
C14 C7 C8 122.1(4) . . ?
C7 C8 H8 120.7 . . ?
C7 C8 C9 118.6(4) . . ?
C9 C8 H8 120.7 . . ?
C8 C9 C10 119.0(4) . . ?
C11 C9 C8 119.7(4) . . ?
C11 C9 C10 121.3(4) . . ?
O1 C10 O2 124.3(5) . . ?
O1 C10 C9 119.4(4) . . ?
O2 C10 C9 116.3(4) . . ?
C9 C11 H11 119.7 . . ?
C9 C11 C12 120.6(4) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C13 121.4(4) . . ?
C14 C12 C11 119.7(4) . . ?
C14 C12 C13 118.8(4) . . ?
O3 C13 O4 124.6(4) . . ?
O3 C13 C12 119.7(4) . . ?
O4 C13 C12 115.7(4) . . ?
C7 C14 C12 119.2(4) . . ?
C7 C14 H14 120.4 . . ?
C12 C14 H14 120.4 . . ?
N2 C15 H15 119.8 . . ?
N2 C15 C16 120.3(4) . . ?
C16 C15 H15 119.8 . . ?
C4 C16 H16 119.6 . . ?
C15 C16 C4 120.8(4) . . ?
C15 C16 H16 119.6 . . ?
C3 C17 H17 120.1 . . ?
C18 C17 C3 119.8(4) . . ?
C18 C17 H17 120.1 . . ?
N1 C18 C17 123.8(4) . . ?
N1 C18 H18 118.1 . . ?
C17 C18 H18 118.1 . . ?
H3WA O3W H3WB 104.6 . . ?
H1W O1W H1W 104.4 . 2_656 ?
H2W O2W H2W 176.6 . 2 ?

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
Zn1 O2 C10 O1 -68.4(10) 7_564 . . . ?
Zn1 O2 C10 C9 112.9(5) 7_564 . . . ?
Zn1 O4 C13 O3 7.9(7) . . . . ?
Zn1 O4 C13 C12 -174.2(3) . . . . ?
Cu1 N1 C1 C2 160.9(4) . . . . ?
Cu1 N1 C18 C17 -163.3(4) . . . . ?
N1 C1 C2 C3 2.6(9) . . . . ?
N2 C7 C8 C9 178.7(4) . . . . ?
N2 C7 C14 C12 179.5(4) . . . . ?
N2 C15 C16 C4 -1.7(7) . . . . ?
C1 N1 C18 C17 3.1(7) . . . . ?
C1 C2 C3 C4 -176.6(4) . . . . ?
C1 C2 C3 C17 1.4(7) . . . . ?
C2 C3 C4 C5 25.3(6) . . . . ?
C2 C3 C4 C16 -158.1(5) . . . . ?
C2 C3 C17 C18 -3.0(7) . . . . ?
C3 C4 C5 C6 176.5(4) . . . . ?
C3 C4 C16 C15 -175.1(4) . . . . ?
C3 C17 C18 N1 0.7(7) . . . . ?
C4 C3 C17 C18 175.1(4) . . . . ?
C4 C5 C6 N2 -1.2(7) . . . . ?
C5 C4 C16 C15 1.7(7) . . . . ?
C6 N2 C7 C8 -40.0(5) . . . . ?
C6 N2 C7 C14 138.3(4) . . . . ?
C6 N2 C15 C16 0.2(6) . . . . ?
C7 N2 C6 C5 -176.5(4) . . . . ?
C7 N2 C15 C16 178.0(4) . . . . ?
C7 C8 C9 C10 -177.3(5) . . . . ?
C7 C8 C9 C11 1.7(7) . . . . ?
C8 C7 C14 C12 -2.2(6) . . . . ?
C8 C9 C10 O1 -11.3(10) . . . . ?
C8 C9 C10 O2 167.5(5) . . . . ?
C8 C9 C11 C12 -2.1(7) . . . . ?
C9 C11 C12 C13 -176.6(4) . . . . ?
C9 C11 C12 C14 0.4(6) . . . . ?
C10 C9 C11 C12 176.9(5) . . . . ?
C11 C9 C10 O1 169.7(7) . . . . ?
C11 C9 C10 O2 -11.6(8) . . . . ?
C11 C12 C13 O3 158.3(5) . . . . ?
C11 C12 C13 O4 -19.7(7) . . . . ?
C11 C12 C14 C7 1.7(6) . . . . ?
C13 C12 C14 C7 178.8(4) . . . . ?
C14 C7 C8 C9 0.4(7) . . . . ?
C14 C12 C13 O3 -18.7(8) . . . . ?
C14 C12 C13 O4 163.3(4) . . . . ?
C15 N2 C6 C5 1.2(6) . . . . ?
C15 N2 C7 C8 142.2(4) . . . . ?
C15 N2 C7 C14 -39.4(5) . . . . ?
C16 C4 C5 C6 -0.2(6) . . . . ?
C17 C3 C4 C5 -152.7(4) . . . . ?
C17 C3 C4 C16 23.9(6) . . . . ?
C18 N1 C1 C2 -4.8(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 1.563
_oxdiff_exptl_absorpt_empirical_full_min 0.805
####################################################################### 
# 
# 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_exp_32680_auto
_database_code_depnum_ccdc_archive 'CCDC 2405694'
loop_
_audit_author_name
_audit_author_address
'Xiaodi Guo'
;Fujian Institute of Research on the  Structure of Matter
China
;
_audit_update_record             
;
2024-11-27 deposited with the CCDC.	2025-06-10 downloaded from the CCDC.
;
_audit_creation_date             2024-11-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H22 Cu3 I3 N4 O8 Zn'
_chemical_formula_sum            'C36 H22 Cu3 I3 N4 O8 Zn'
_chemical_formula_weight         1275.26
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   13.3417(4)
_cell_length_b                   29.6641(8)
_cell_length_c                   10.3124(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.686(2)
_cell_angle_gamma                90
_cell_volume                     4034.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14639
_cell_measurement_temperature    305(6)
_cell_measurement_theta_max      30.2410
_cell_measurement_theta_min      2.0320
_shelx_estimated_absorpt_T_max   0.662
_shelx_estimated_absorpt_T_min   0.346
_exptl_absorpt_coefficient_mu    4.497
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.100
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2424
_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  0.0342
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            21300
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         2.574
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      305(6)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -3.00  80.00   0.50    0.30    --   10.10  77.00 -60.00  166
  2  ω    -22.00  63.00   0.50    0.30    --   -9.32  77.00   0.00  170
  3  ω      1.00  57.00   0.50    0.30    --   10.10  77.00  60.00  112
  4  ω     29.00  55.00   0.50    0.30    --   -9.32  77.00 120.00   52
  5  ω    -37.00   6.00   0.50    0.30    --   -9.32  77.00 120.00   86
  6  ω     36.00  73.00   0.50    0.30    --   10.10  77.00-120.00   74
  7  ω     -9.00  77.00   0.50    0.30    --   10.10  77.00-180.00  172
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0177634000
_diffrn_orient_matrix_UB_12      -0.0091766000
_diffrn_orient_matrix_UB_13      0.0558217000
_diffrn_orient_matrix_UB_21      0.0419199000
_diffrn_orient_matrix_UB_22      0.0096490000
_diffrn_orient_matrix_UB_23      0.0411248000
_diffrn_orient_matrix_UB_31      -0.0286423000
_diffrn_orient_matrix_UB_32      0.0198594000
_diffrn_orient_matrix_UB_33      0.0057756000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3360
_reflns_number_total             3784
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         3784
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0245
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0332P)²+5.3734P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0658
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: Cu2(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C8(H8), C11(H11), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I -0.05072(3) 0.500000 0.68507(3) 0.05171(11) Uani 1 2 d S T P . .
I2 I 0.24864(3) 0.500000 1.00202(3) 0.04622(10) Uani 1 2 d S T P . .
I3 I 0.000000 0.59925(2) 1.000000 0.04225(10) Uani 1 2 d S T P . .
Zn1 Zn 0.000000 0.79114(2) -0.500000 0.03065(12) Uani 1 2 d S T P . .
Cu1 Cu 0.09599(4) 0.54462(2) 0.85890(4) 0.05549(14) Uani 1 1 d . . . . .
Cu2 Cu -0.07876(7) 0.51716(3) 0.91508(8) 0.0643(3) Uani 0.5 1 d . . P . .
O1 O 0.5120(2) 0.65294(14) -0.2019(3) 0.0870(11) Uani 1 1 d . . . . .
O2 O 0.42343(18) 0.67310(8) -0.3930(2) 0.0464(6) Uani 1 1 d . . . . .
O3 O 0.0025(2) 0.72874(12) -0.2672(3) 0.0797(10) Uani 1 1 d . . . . .
O4 O 0.10637(18) 0.75516(9) -0.3986(2) 0.0531(6) Uani 1 1 d . . . . .
N1 N 0.1586(2) 0.57980(10) 0.7230(3) 0.0447(7) Uani 1 1 d . . . . .
N2 N 0.24964(18) 0.66158(8) 0.1124(2) 0.0311(5) Uani 1 1 d . . . . .
C1 C 0.2424(3) 0.56642(14) 0.6756(4) 0.0563(10) Uani 1 1 d . . . . .
H1 H 0.284549 0.545180 0.722607 0.068 Uiso 1 1 calc R U . . .
C2 C 0.2683(3) 0.58299(13) 0.5602(3) 0.0540(10) Uani 1 1 d . . . . .
H2 H 0.326007 0.572295 0.529684 0.065 Uiso 1 1 calc R U . . .
C3 C 0.2096(2) 0.61506(11) 0.4905(3) 0.0363(7) Uani 1 1 d . . . . .
C4 C 0.2290(2) 0.63248(10) 0.3606(3) 0.0346(7) Uani 1 1 d . . . . .
C5 C 0.2750(3) 0.60575(11) 0.2769(3) 0.0408(7) Uani 1 1 d . . . . .
H5 H 0.299617 0.577442 0.304396 0.049 Uiso 1 1 calc R U . . .
C6 C 0.2847(2) 0.62074(11) 0.1537(3) 0.0399(7) Uani 1 1 d . . . . .
H6 H 0.315747 0.602495 0.098075 0.048 Uiso 1 1 calc R U . . .
C7 C 0.2551(2) 0.67604(10) -0.0216(3) 0.0324(7) Uani 1 1 d . . . . .
C8 C 0.3420(2) 0.66661(11) -0.0747(3) 0.0358(7) Uani 1 1 d . . . . .
H8 H 0.397037 0.652369 -0.025142 0.043 Uiso 1 1 calc R U . . .
C9 C 0.3449(2) 0.67910(10) -0.2051(3) 0.0331(7) Uani 1 1 d . . . . .
C10 C 0.4367(3) 0.66752(12) -0.2693(3) 0.0443(8) Uani 1 1 d . . . . .
C11 C 0.2642(2) 0.70171(10) -0.2744(3) 0.0335(7) Uani 1 1 d . . . . .
H11 H 0.267500 0.710986 -0.359798 0.040 Uiso 1 1 calc R U . . .
C12 C 0.1773(2) 0.71099(10) -0.2191(3) 0.0351(7) Uani 1 1 d . . . . .
C13 C 0.0862(3) 0.73335(12) -0.2995(3) 0.0443(8) Uani 1 1 d . . . . .
C14 C 0.1724(2) 0.69732(10) -0.0919(3) 0.0346(7) Uani 1 1 d . . . . .
H14 H 0.114222 0.702421 -0.054438 0.041 Uiso 1 1 calc R U . . .
C15 C 0.2056(3) 0.68852(11) 0.1924(3) 0.0379(7) Uani 1 1 d . . . . .
H15 H 0.181469 0.716711 0.163058 0.045 Uiso 1 1 calc R U . . .
C16 C 0.1960(3) 0.67462(11) 0.3173(3) 0.0417(8) Uani 1 1 d . . . . .
H16 H 0.167140 0.693794 0.372710 0.050 Uiso 1 1 calc R U . . .
C17 C 0.1271(3) 0.63075(11) 0.5432(3) 0.0401(7) Uani 1 1 d . . . . .
H17 H 0.087067 0.653702 0.501437 0.048 Uiso 1 1 calc R U . . .
C18 C 0.1043(3) 0.61226(12) 0.6579(3) 0.0446(8) Uani 1 1 d . . . . .
H18 H 0.047957 0.623119 0.691282 0.054 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 2.7814(6) 6_565 ?
I1 Cu1 2.7814(6) . ?
I1 Cu2 2.5087(8) 6_565 ?
I1 Cu2 2.5087(8) . ?
I2 Cu1 2.6777(6) . ?
I2 Cu1 2.6777(6) 6_565 ?
I2 Cu2 2.5909(10) 5_567 ?
I2 Cu2 2.5909(10) 2_557 ?
I3 Cu1 2.6357(5) . ?
I3 Cu1 2.6358(5) 2_557 ?
I3 Cu2 2.7428(10) . ?
I3 Cu2 2.7428(10) 2_557 ?
Zn1 O2 1.931(2) 8_465 ?
Zn1 O2 1.931(2) 7_564 ?
Zn1 O4 1.949(2) . ?
Zn1 O4 1.949(2) 2_554 ?
Cu1 N1 2.026(3) . ?
O1 C10 1.212(4) . ?
O2 C10 1.272(4) . ?
O3 C13 1.220(4) . ?
O4 C13 1.273(4) . ?
N1 C1 1.346(4) . ?
N1 C18 1.325(4) . ?
N2 C6 1.344(4) . ?
N2 C7 1.459(3) . ?
N2 C15 1.345(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.379(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.366(5) . ?
C3 C4 1.494(4) . ?
C3 C17 1.379(4) . ?
C4 C5 1.383(4) . ?
C4 C16 1.377(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.371(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.384(4) . ?
C7 C14 1.378(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.402(4) . ?
C9 C10 1.517(4) . ?
C9 C11 1.374(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.394(4) . ?
C12 C13 1.517(4) . ?
C12 C14 1.384(4) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.377(4) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.380(4) . ?
C18 H18 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu1 56.83(2) . 6_565 ?
Cu2 I1 Cu1 59.00(2) . . ?
Cu2 I1 Cu1 71.22(3) . 6_565 ?
Cu2 I1 Cu1 59.00(2) 6_565 6_565 ?
Cu2 I1 Cu1 71.22(3) 6_565 . ?
Cu2 I1 Cu2 23.42(5) . 6_565 ?
Cu1 I2 Cu1 59.24(2) 6_565 . ?
Cu2 I2 Cu1 69.42(3) 2_557 6_565 ?
Cu2 I2 Cu1 56.93(2) 2_557 . ?
Cu2 I2 Cu1 56.93(2) 5_567 6_565 ?
Cu2 I2 Cu1 69.42(3) 5_567 . ?
Cu2 I2 Cu2 22.67(5) 5_567 2_557 ?
Cu1 I3 Cu1 104.11(2) . 2_557 ?
Cu1 I3 Cu2 55.64(2) . 2_557 ?
Cu1 I3 Cu2 58.16(2) 2_557 2_557 ?
Cu1 I3 Cu2 55.64(2) 2_557 . ?
Cu1 I3 Cu2 58.16(2) . . ?
Cu2 I3 Cu2 54.80(4) . 2_557 ?
O2 Zn1 O2 113.35(15) 8_465 7_564 ?
O2 Zn1 O4 101.67(10) 8_465 2_554 ?
O2 Zn1 O4 101.67(10) 7_564 . ?
O2 Zn1 O4 113.55(10) 8_465 . ?
O2 Zn1 O4 113.55(10) 7_564 2_554 ?
O4 Zn1 O4 113.59(16) . 2_554 ?
I2 Cu1 I1 121.513(18) . . ?
I3 Cu1 I1 107.164(18) . . ?
I3 Cu1 I2 113.089(18) . . ?
N1 Cu1 I1 97.06(9) . . ?
N1 Cu1 I2 106.09(9) . . ?
N1 Cu1 I3 110.52(8) . . ?
I1 Cu2 I2 122.34(4) . 5_567 ?
I1 Cu2 I3 112.17(3) . . ?
I1 Cu2 Cu1 172.17(5) . 2_557 ?
I1 Cu2 Cu1 130.56(4) . 5_567 ?
I2 Cu2 I3 112.41(3) 5_567 . ?
I2 Cu2 Cu1 56.65(2) 5_567 5_567 ?
I3 Cu2 Cu1 111.39(3) . 5_567 ?
Cu1 Cu2 I2 63.28(2) 2_557 5_567 ?
Cu1 Cu2 I3 60.02(2) 2_557 . ?
Cu1 Cu2 Cu1 56.55(3) 2_557 5_567 ?
C10 O2 Zn1 129.7(2) . 7_564 ?
C13 O4 Zn1 119.0(2) . . ?
C1 N1 Cu1 123.4(2) . . ?
C18 N1 Cu1 118.2(2) . . ?
C18 N1 C1 116.9(3) . . ?
C6 N2 C7 120.0(2) . . ?
C6 N2 C15 120.3(2) . . ?
C15 N2 C7 119.6(3) . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.5(3) . . ?
C2 C1 H1 118.7 . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C4 123.3(3) . . ?
C2 C3 C17 117.2(3) . . ?
C17 C3 C4 119.5(3) . . ?
C5 C4 C3 121.0(3) . . ?
C16 C4 C3 121.0(3) . . ?
C16 C4 C5 117.9(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
N2 C6 C5 120.6(3) . . ?
N2 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C8 C7 N2 118.7(3) . . ?
C14 C7 N2 118.9(3) . . ?
C14 C7 C8 122.4(3) . . ?
C7 C8 H8 120.9 . . ?
C7 C8 C9 118.2(3) . . ?
C9 C8 H8 120.9 . . ?
C8 C9 C10 120.0(3) . . ?
C11 C9 C8 119.7(3) . . ?
C11 C9 C10 120.4(3) . . ?
O1 C10 O2 126.8(3) . . ?
O1 C10 C9 119.0(3) . . ?
O2 C10 C9 114.1(3) . . ?
C9 C11 H11 119.4 . . ?
C9 C11 C12 121.2(3) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C13 120.6(3) . . ?
C14 C12 C11 119.4(3) . . ?
C14 C12 C13 119.8(3) . . ?
O3 C13 O4 126.1(3) . . ?
O3 C13 C12 119.5(3) . . ?
O4 C13 C12 114.3(3) . . ?
C7 C14 C12 119.0(3) . . ?
C7 C14 H14 120.5 . . ?
C12 C14 H14 120.5 . . ?
N2 C15 H15 119.8 . . ?
N2 C15 C16 120.4(3) . . ?
C16 C15 H15 119.8 . . ?
C4 C16 H16 119.8 . . ?
C15 C16 C4 120.4(3) . . ?
C15 C16 H16 119.8 . . ?
C3 C17 H17 120.1 . . ?
C3 C17 C18 119.7(3) . . ?
C18 C17 H17 120.1 . . ?
N1 C18 C17 123.3(3) . . ?
N1 C18 H18 118.4 . . ?
C17 C18 H18 118.4 . . ?

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
Zn1 O2 C10 O1 -58.3(6) 7_564 . . . ?
Zn1 O2 C10 C9 124.3(3) 7_564 . . . ?
Zn1 O4 C13 O3 7.9(5) . . . . ?
Zn1 O4 C13 C12 -173.3(2) . . . . ?
Cu1 N1 C1 C2 161.6(3) . . . . ?
Cu1 N1 C18 C17 -163.5(3) . . . . ?
N1 C1 C2 C3 1.7(7) . . . . ?
N2 C7 C8 C9 177.6(3) . . . . ?
N2 C7 C14 C12 -179.9(3) . . . . ?
N2 C15 C16 C4 -1.8(5) . . . . ?
C1 N1 C18 C17 3.2(5) . . . . ?
C1 C2 C3 C4 -176.0(4) . . . . ?
C1 C2 C3 C17 2.3(6) . . . . ?
C2 C3 C4 C5 28.9(5) . . . . ?
C2 C3 C4 C16 -155.1(4) . . . . ?
C2 C3 C17 C18 -3.4(5) . . . . ?
C3 C4 C5 C6 174.5(3) . . . . ?
C3 C4 C16 C15 -173.7(3) . . . . ?
C3 C17 C18 N1 0.6(5) . . . . ?
C4 C3 C17 C18 175.0(3) . . . . ?
C4 C5 C6 N2 0.1(5) . . . . ?
C5 C4 C16 C15 2.5(5) . . . . ?
C6 N2 C7 C8 -41.5(4) . . . . ?
C6 N2 C7 C14 136.5(3) . . . . ?
C6 N2 C15 C16 0.1(5) . . . . ?
C7 N2 C6 C5 -176.4(3) . . . . ?
C7 N2 C15 C16 177.3(3) . . . . ?
C7 C8 C9 C10 -177.2(3) . . . . ?
C7 C8 C9 C11 2.6(5) . . . . ?
C8 C7 C14 C12 -1.9(5) . . . . ?
C8 C9 C10 O1 -9.7(5) . . . . ?
C8 C9 C10 O2 167.9(3) . . . . ?
C8 C9 C11 C12 -2.5(5) . . . . ?
C9 C11 C12 C13 -176.1(3) . . . . ?
C9 C11 C12 C14 0.2(5) . . . . ?
C10 C9 C11 C12 177.3(3) . . . . ?
C11 C9 C10 O1 170.5(4) . . . . ?
C11 C9 C10 O2 -11.9(5) . . . . ?
C11 C12 C13 O3 157.1(4) . . . . ?
C11 C12 C13 O4 -21.7(5) . . . . ?
C11 C12 C14 C7 2.0(5) . . . . ?
C13 C12 C14 C7 178.4(3) . . . . ?
C14 C7 C8 C9 -0.4(5) . . . . ?
C14 C12 C13 O3 -19.2(5) . . . . ?
C14 C12 C13 O4 161.9(3) . . . . ?
C15 N2 C6 C5 0.8(5) . . . . ?
C15 N2 C7 C8 141.3(3) . . . . ?
C15 N2 C7 C14 -40.7(4) . . . . ?
C16 C4 C5 C6 -1.7(5) . . . . ?
C17 C3 C4 C5 -149.4(3) . . . . ?
C17 C3 C4 C16 26.7(5) . . . . ?
C18 N1 C1 C2 -4.4(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.236
_oxdiff_exptl_absorpt_empirical_full_min 0.649
####################################################################### 
# 
# 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_exp_32677_10_360_00_auto
_database_code_depnum_ccdc_archive 'CCDC 2405691'
loop_
_audit_author_name
_audit_author_address
'Xiaodi Guo'
;Fujian Institute of Research on the  Structure of Matter
China
;
_audit_update_record             
;
2024-11-27 deposited with the CCDC.	2025-06-10 downloaded from the CCDC.
;
_audit_creation_date             2024-01-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H22 Cu3 I3 N4 O8 Zn, 2.5(H2 O)'
_chemical_formula_sum            'C36 H27 Cu3 I3 N4 O10.50 Zn'
_chemical_formula_weight         1320.30
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   13.6896(7)
_cell_length_b                   29.5886(14)
_cell_length_c                   10.2888(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.594(4)
_cell_angle_gamma                90
_cell_volume                     4120.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8391
_cell_measurement_temperature    359.98(10)
_cell_measurement_theta_max      27.8050
_cell_measurement_theta_min      2.4030
_shelx_estimated_absorpt_T_max   0.667
_shelx_estimated_absorpt_T_min   0.351
_exptl_absorpt_coefficient_mu    4.411
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.128
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2524
_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  0.0384
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18067
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         2.555
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      359.98(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -45.00  60.00   0.50    0.29    --  -22.45  77.00 -30.00  210
  2  ω    -40.00  48.00   0.50    0.29    --  -22.45  77.00   0.00  176
  3  ω    -71.00  10.00   0.50    0.29    --  -22.45  77.00 150.00  162
  4  ω    -62.00  27.00   0.50    0.29    --  -22.45  77.00 -90.00  178
  5  ω     -9.00  92.00   0.50    0.29    --   23.07  77.00 120.00  202
  6  ω     -5.00 102.00   0.50    0.29    --   23.07  77.00-120.00  214
  7  ω     -6.00  19.00   0.50    0.29    --   23.07  77.00  90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0351450000
_diffrn_orient_matrix_UB_12      -0.0132718000
_diffrn_orient_matrix_UB_13      0.0270440000
_diffrn_orient_matrix_UB_21      0.0245749000
_diffrn_orient_matrix_UB_22      0.0047901000
_diffrn_orient_matrix_UB_23      0.0641626000
_diffrn_orient_matrix_UB_31      -0.0302236000
_diffrn_orient_matrix_UB_32      0.0193609000
_diffrn_orient_matrix_UB_33      0.0026804000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3273
_reflns_number_total             3860
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.101a 64-bit (release 13-12-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.472
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3860
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0346
_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)+(0.0601P)²+7.7161P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1051
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 H3WA_$4-H3WA
 2.2 with sigma of 0.02
 H3WB-H3WB_$4
 2.2 with sigma of 0.02
 H3WB_$4-H3WB
 2.2 with sigma of 0.02
 H3WA-H3WA_$4
 2.2 with sigma of 0.02
 H2W-H2W_$5
 1.34 with sigma of 0.02
 H2-H1W
 2.2 with sigma of 0.02
 H1W_$6-H1W
 1.34 with sigma of 0.02
 O1W-H1W
 0.85 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O3W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: Cu2(0.5) O3W(0.25) H3WA(0.25) H3WB(0.25)
5.a Riding coordinates:
 O3W(H3WA,H3WB)
5.b Free rotating group:
 O2W(H2W), O1W(H1W)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C8(H8), C11(H11), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 1.05150(4) 0.500000 0.31530(4) 0.05695(17) Uani 1 2 d S T P . .
I2 I 0.75988(3) 0.500000 0.00335(4) 0.05039(15) Uani 1 2 d S T P . .
I3 I 1.000000 0.60028(2) 0.000000 0.04815(15) Uani 1 2 d S T P . .
Zn1 Zn 1.000000 0.78778(3) 1.500000 0.0399(2) Uani 1 2 d S T P . .
Cu1 Cu 0.90753(5) 0.54523(2) 0.14528(7) 0.0616(2) Uani 1 1 d . . . . .
Cu2 Cu 1.07730(11) 0.51785(5) 0.08450(13) 0.0739(5) Uani 0.5 1 d . . P . .
O1 O 0.4904(4) 0.6506(3) 1.1988(5) 0.145(3) Uani 1 1 d . U . . .
O2 O 0.5661(3) 0.67254(15) 1.3911(3) 0.0680(11) Uani 1 1 d . . . . .
O3 O 0.9861(3) 0.7286(2) 1.2784(5) 0.1068(19) Uani 1 1 d . . . . .
O4 O 0.8856(3) 0.75463(14) 1.4095(4) 0.0667(11) Uani 1 1 d . . . . .
N1 N 0.8469(3) 0.58010(15) 0.2837(4) 0.0507(10) Uani 1 1 d . . . . .
N2 N 0.7526(3) 0.66016(12) 0.8973(3) 0.0377(8) Uani 1 1 d . . . . .
C1 C 0.7643(4) 0.5657(2) 0.3323(6) 0.0639(15) Uani 1 1 d . . . . .
H1 H 0.723066 0.544635 0.284461 0.077 Uiso 1 1 calc R U . . .
C2 C 0.7403(4) 0.5814(2) 0.4500(5) 0.0587(14) Uani 1 1 d . . . . .
H2 H 0.686214 0.569468 0.483141 0.070 Uiso 1 1 calc DR U . . .
C3 C 0.7964(4) 0.61457(16) 0.5180(4) 0.0426(10) Uani 1 1 d . . . . .
C4 C 0.7776(3) 0.63144(16) 0.6477(4) 0.0415(10) Uani 1 1 d . . . . .
C5 C 0.7307(4) 0.60446(17) 0.7306(5) 0.0483(12) Uani 1 1 d . . . . .
H5 H 0.707546 0.575984 0.702792 0.058 Uiso 1 1 calc R U . . .
C6 C 0.7183(4) 0.61989(17) 0.8545(4) 0.0464(11) Uani 1 1 d . . . . .
H6 H 0.685538 0.601869 0.908219 0.056 Uiso 1 1 calc R U . . .
C7 C 0.7443(3) 0.67492(16) 1.0309(4) 0.0407(10) Uani 1 1 d . . . . .
C8 C 0.6591(4) 0.66528(17) 1.0802(4) 0.0473(11) Uani 1 1 d . . . . .
H8 H 0.607035 0.650507 1.029010 0.057 Uiso 1 1 calc R U . . .
C9 C 0.6523(4) 0.67826(17) 1.2101(4) 0.0446(11) Uani 1 1 d . . . . .
C10 C 0.5606(5) 0.6667(2) 1.2681(5) 0.0673(17) Uani 1 1 d . . . . .
C11 C 0.7296(4) 0.70146(16) 1.2824(4) 0.0471(11) Uani 1 1 d . . . . .
H11 H 0.723951 0.711240 1.366832 0.056 Uiso 1 1 calc R U . . .
C12 C 0.8162(4) 0.71042(16) 1.2303(5) 0.0467(11) Uani 1 1 d . . . . .
C13 C 0.9039(4) 0.7329(2) 1.3116(5) 0.0593(14) Uani 1 1 d . . . . .
C14 C 0.8237(4) 0.69625(17) 1.1027(5) 0.0462(11) Uani 1 1 d . . . . .
H14 H 0.881298 0.701158 1.067080 0.055 Uiso 1 1 calc R U . . .
C15 C 0.7985(4) 0.68720(16) 0.8184(5) 0.0492(12) Uani 1 1 d . . . . .
H15 H 0.822467 0.715214 0.849450 0.059 Uiso 1 1 calc R U . . .
C16 C 0.8103(4) 0.67398(17) 0.6941(5) 0.0523(12) Uani 1 1 d . . . . .
H16 H 0.840025 0.693361 0.640567 0.063 Uiso 1 1 calc R U . . .
C17 C 0.8757(4) 0.63106(17) 0.4634(5) 0.0474(11) Uani 1 1 d . . . . .
H17 H 0.914102 0.654358 0.504668 0.057 Uiso 1 1 calc R U . . .
C18 C 0.8979(4) 0.61306(18) 0.3483(5) 0.0506(12) Uani 1 1 d . . . . .
H18 H 0.951743 0.624725 0.314071 0.061 Uiso 1 1 calc R U . . .
O2W O 1.000000 0.7468(4) 1.000000 0.211(7) Uani 1 2 d GS T P . .
H2W H 1.010886 0.764104 0.937907 0.316 Uiso 1 1 d DG U . . .
O3W O 0.4885(19) 0.5507(12) 0.8785(13) 0.184(13) Uani 0.25 1 d . U P . .
H3WA H 0.531284 0.570579 0.907078 0.276 Uiso 0.25 1 d DR U P . .
H3WB H 0.516944 0.525639 0.899048 0.276 Uiso 0.25 1 d DR U P . .
O1W O 0.500000 0.5837(4) 0.500000 0.265(10) Uani 1 2 d DGS T P . .
H1W H 0.540040 0.566235 0.547015 0.397 Uiso 1 1 d DG 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 2.7757(9) . ?
I1 Cu1 2.7757(9) 6_565 ?
I1 Cu2 2.5087(13) . ?
I1 Cu2 2.5087(13) 6_565 ?
I2 Cu1 2.6697(8) . ?
I2 Cu1 2.6697(8) 6_565 ?
I2 Cu2 2.5820(14) 2_755 ?
I2 Cu2 2.5820(14) 5_765 ?
I3 Cu1 2.6561(8) 2_755 ?
I3 Cu1 2.6561(8) . ?
I3 Cu2 2.7474(16) . ?
I3 Cu2 2.7474(15) 2_755 ?
Zn1 O2 1.938(4) 7_668 ?
Zn1 O2 1.938(4) 8_565 ?
Zn1 O4 1.961(4) 2_758 ?
Zn1 O4 1.961(4) . ?
Cu1 Cu2 3.0435(16) 5_765 ?
Cu1 Cu2 2.5367(14) 2_755 ?
Cu1 N1 2.034(4) . ?
O1 C10 1.205(7) . ?
O2 C10 1.268(6) . ?
O3 C13 1.230(7) . ?
O4 C13 1.252(6) . ?
N1 C1 1.371(7) . ?
N1 C18 1.320(7) . ?
N2 C6 1.332(6) . ?
N2 C7 1.463(5) . ?
N2 C15 1.359(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.382(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.372(7) . ?
C3 C4 1.483(6) . ?
C3 C17 1.384(7) . ?
C4 C5 1.394(7) . ?
C4 C16 1.396(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.388(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.369(7) . ?
C7 C14 1.373(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.407(6) . ?
C9 C10 1.508(7) . ?
C9 C11 1.382(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.397(7) . ?
C12 C13 1.511(7) . ?
C12 C14 1.396(6) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.370(7) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.372(6) . ?
C18 H18 0.9300 . ?
O2W H2W 0.8498 . ?
O2W H2W 0.850(17) 2_757 ?
O3W H3WA 0.8500 . ?
O3W H3WB 0.8504 . ?
O1W H1W 0.8496 . ?
O1W H1W 0.850(17) 2_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu1 57.65(3) 6_565 . ?
Cu2 I1 Cu1 59.27(4) . . ?
Cu2 I1 Cu1 72.07(4) . 6_565 ?
Cu2 I1 Cu1 72.07(4) 6_565 . ?
Cu2 I1 Cu1 59.27(4) 6_565 6_565 ?
Cu2 I1 Cu2 24.31(7) 6_565 . ?
Cu1 I2 Cu1 60.17(3) . 6_565 ?
Cu2 I2 Cu1 70.81(4) 2_755 6_565 ?
Cu2 I2 Cu1 57.74(3) 2_755 . ?
Cu2 I2 Cu1 57.74(3) 5_765 6_565 ?
Cu2 I2 Cu1 70.81(4) 5_765 . ?
Cu2 I2 Cu2 23.61(7) 2_755 5_765 ?
Cu1 I3 Cu1 104.35(3) 2_755 . ?
Cu1 I3 Cu2 58.06(3) . . ?
Cu1 I3 Cu2 58.06(3) 2_755 2_755 ?
Cu1 I3 Cu2 55.97(3) 2_755 . ?
Cu1 I3 Cu2 55.97(3) . 2_755 ?
Cu2 I3 Cu2 54.84(7) 2_755 . ?
O2 Zn1 O2 105.5(3) 7_668 8_565 ?
O2 Zn1 O4 99.70(18) 8_565 2_758 ?
O2 Zn1 O4 99.70(18) 7_668 . ?
O2 Zn1 O4 115.94(17) 8_565 . ?
O2 Zn1 O4 115.94(17) 7_668 2_758 ?
O4 Zn1 O4 120.0(3) . 2_758 ?
I1 Cu1 Cu2 93.98(3) . 5_765 ?
I2 Cu1 I1 120.75(3) . . ?
I2 Cu1 Cu2 53.25(3) . 5_765 ?
I3 Cu1 I1 107.29(3) . . ?
I3 Cu1 I2 112.65(3) . . ?
I3 Cu1 Cu2 81.11(3) . 5_765 ?
Cu2 Cu1 I1 106.50(4) 2_755 . ?
Cu2 Cu1 I2 59.40(4) 2_755 . ?
Cu2 Cu1 I3 63.84(4) 2_755 . ?
Cu2 Cu1 Cu2 19.21(6) 2_755 5_765 ?
N1 Cu1 I1 97.42(13) . . ?
N1 Cu1 I2 106.40(13) . . ?
N1 Cu1 I3 111.21(12) . . ?
N1 Cu1 Cu2 159.63(13) . 5_765 ?
N1 Cu1 Cu2 155.99(13) . 2_755 ?
I1 Cu2 I2 122.64(6) . 5_765 ?
I1 Cu2 I3 112.61(5) . . ?
I2 Cu2 I3 112.50(5) 5_765 . ?
C10 O2 Zn1 134.1(4) . 7_668 ?
C13 O4 Zn1 113.4(4) . . ?
C1 N1 Cu1 122.9(3) . . ?
C18 N1 Cu1 119.1(3) . . ?
C18 N1 C1 116.7(4) . . ?
C6 N2 C7 120.3(4) . . ?
C6 N2 C15 120.1(4) . . ?
C15 N2 C7 119.6(4) . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.1(5) . . ?
C2 C1 H1 118.9 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0(5) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C4 122.7(4) . . ?
C2 C3 C17 117.3(4) . . ?
C17 C3 C4 119.9(4) . . ?
C5 C4 C3 121.1(4) . . ?
C5 C4 C16 117.4(4) . . ?
C16 C4 C3 121.4(4) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.3(4) . . ?
C6 C5 H5 119.8 . . ?
N2 C6 C5 120.8(4) . . ?
N2 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C8 C7 N2 118.4(4) . . ?
C8 C7 C14 123.1(4) . . ?
C14 C7 N2 118.4(4) . . ?
C7 C8 H8 120.8 . . ?
C7 C8 C9 118.4(4) . . ?
C9 C8 H8 120.8 . . ?
C8 C9 C10 119.5(4) . . ?
C11 C9 C8 119.5(5) . . ?
C11 C9 C10 121.0(4) . . ?
O1 C10 O2 124.6(6) . . ?
O1 C10 C9 119.5(5) . . ?
O2 C10 C9 115.8(5) . . ?
C9 C11 H11 119.6 . . ?
C9 C11 C12 120.9(4) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C13 121.4(4) . . ?
C14 C12 C11 119.3(4) . . ?
C14 C12 C13 119.3(5) . . ?
O3 C13 O4 125.3(5) . . ?
O3 C13 C12 119.0(5) . . ?
O4 C13 C12 115.7(5) . . ?
C7 C14 C12 118.7(4) . . ?
C7 C14 H14 120.6 . . ?
C12 C14 H14 120.6 . . ?
N2 C15 H15 119.4 . . ?
N2 C15 C16 121.3(4) . . ?
C16 C15 H15 119.4 . . ?
C4 C16 H16 120.0 . . ?
C15 C16 C4 120.0(5) . . ?
C15 C16 H16 120.0 . . ?
C3 C17 H17 120.0 . . ?
C18 C17 C3 120.1(5) . . ?
C18 C17 H17 120.0 . . ?
N1 C18 C17 123.6(5) . . ?
N1 C18 H18 118.2 . . ?
C17 C18 H18 118.2 . . ?
H2W O2W H2W 105.7 . 2_757 ?
H3WA O3W H3WB 104.5 . . ?
H1W O1W H1W 105.1 . 2_656 ?

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
Zn1 O2 C10 O1 -68.6(11) 7_668 . . . ?
Zn1 O2 C10 C9 115.4(6) 7_668 . . . ?
Zn1 O4 C13 O3 6.1(8) . . . . ?
Zn1 O4 C13 C12 -174.3(4) . . . . ?
Cu1 N1 C1 C2 160.7(5) . . . . ?
Cu1 N1 C18 C17 -163.4(4) . . . . ?
N1 C1 C2 C3 4.2(10) . . . . ?
N2 C7 C8 C9 178.1(4) . . . . ?
N2 C7 C14 C12 180.0(4) . . . . ?
N2 C15 C16 C4 -2.1(8) . . . . ?
C1 N1 C18 C17 4.1(8) . . . . ?
C1 C2 C3 C4 -177.1(5) . . . . ?
C1 C2 C3 C17 0.2(8) . . . . ?
C2 C3 C4 C5 25.4(7) . . . . ?
C2 C3 C4 C16 -157.7(5) . . . . ?
C2 C3 C17 C18 -2.4(8) . . . . ?
C3 C4 C5 C6 176.6(4) . . . . ?
C3 C4 C16 C15 -174.9(5) . . . . ?
C3 C17 C18 N1 0.2(8) . . . . ?
C4 C3 C17 C18 175.0(5) . . . . ?
C4 C5 C6 N2 -1.4(8) . . . . ?
C5 C4 C16 C15 2.1(8) . . . . ?
C6 N2 C7 C8 -39.9(6) . . . . ?
C6 N2 C7 C14 137.6(5) . . . . ?
C6 N2 C15 C16 0.2(7) . . . . ?
C7 N2 C6 C5 -176.4(4) . . . . ?
C7 N2 C15 C16 178.1(5) . . . . ?
C7 C8 C9 C10 -178.0(5) . . . . ?
C7 C8 C9 C11 2.1(7) . . . . ?
C8 C7 C14 C12 -2.6(8) . . . . ?
C8 C9 C10 O1 -7.6(10) . . . . ?
C8 C9 C10 O2 168.6(5) . . . . ?
C8 C9 C11 C12 -2.9(7) . . . . ?
C9 C11 C12 C13 -175.8(5) . . . . ?
C9 C11 C12 C14 1.0(7) . . . . ?
C10 C9 C11 C12 177.2(5) . . . . ?
C11 C9 C10 O1 172.3(7) . . . . ?
C11 C9 C10 O2 -11.4(9) . . . . ?
C11 C12 C13 O3 159.2(6) . . . . ?
C11 C12 C13 O4 -20.5(8) . . . . ?
C11 C12 C14 C7 1.7(7) . . . . ?
C13 C12 C14 C7 178.5(5) . . . . ?
C14 C7 C8 C9 0.7(8) . . . . ?
C14 C12 C13 O3 -17.6(8) . . . . ?
C14 C12 C13 O4 162.8(5) . . . . ?
C15 N2 C6 C5 1.5(7) . . . . ?
C15 N2 C7 C8 142.2(5) . . . . ?
C15 N2 C7 C14 -40.2(6) . . . . ?
C16 C4 C5 C6 -0.4(7) . . . . ?
C17 C3 C4 C5 -151.9(5) . . . . ?
C17 C3 C4 C16 25.1(7) . . . . ?
C18 N1 C1 C2 -6.3(9) . . . . ?

_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 1.441
_oxdiff_exptl_absorpt_empirical_full_min 0.789
####################################################################### 
# 
# 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_exp_32677_08_320_00_auto
_database_code_depnum_ccdc_archive 'CCDC 2405689'
loop_
_audit_author_name
_audit_author_address
'Xiaodi Guo'
;Fujian Institute of Research on the  Structure of Matter
China
;
_audit_update_record             
;
2024-11-27 deposited with the CCDC.	2025-06-10 downloaded from the CCDC.
;
_audit_creation_date             2024-01-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H22 Cu3 I3 N4 O8 Zn, 3(H2 O)'
_chemical_formula_sum            'C36 H28 Cu3 I3 N4 O11 Zn'
_chemical_formula_weight         1329.31
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   13.7532(6)
_cell_length_b                   29.3445(12)
_cell_length_c                   10.2809(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.656(4)
_cell_angle_gamma                90
_cell_volume                     4101.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10354
_cell_measurement_temperature    320.00(10)
_cell_measurement_theta_max      28.2330
_cell_measurement_theta_min      1.9940
_shelx_estimated_absorpt_T_max   0.666
_shelx_estimated_absorpt_T_min   0.350
_exptl_absorpt_coefficient_mu    4.433
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56271
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.153
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2544
_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  0.0275
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18096
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         2.565
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      320.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -45.00  60.00   0.50    0.29    --  -22.45  77.00 -30.00  210
  2  ω    -40.00  48.00   0.50    0.29    --  -22.45  77.00   0.00  176
  3  ω    -71.00  10.00   0.50    0.29    --  -22.45  77.00 150.00  162
  4  ω    -62.00  27.00   0.50    0.29    --  -22.45  77.00 -90.00  178
  5  ω     -9.00  92.00   0.50    0.29    --   23.07  77.00 120.00  202
  6  ω     -5.00 102.00   0.50    0.29    --   23.07  77.00-120.00  214
  7  ω     -6.00  19.00   0.50    0.29    --   23.07  77.00  90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0373407000
_diffrn_orient_matrix_UB_12      -0.0139406000
_diffrn_orient_matrix_UB_13      0.0196710000
_diffrn_orient_matrix_UB_21      0.0202919000
_diffrn_orient_matrix_UB_22      0.0033883000
_diffrn_orient_matrix_UB_23      0.0668519000
_diffrn_orient_matrix_UB_31      -0.0304188000
_diffrn_orient_matrix_UB_32      0.0194217000
_diffrn_orient_matrix_UB_33      0.0024733000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3395
_reflns_number_total             3842
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.101a 64-bit (release 13-12-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.062
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3842
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0277
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0538P)²+5.4884P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0867
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 H3WA-H3WB_$4
 2.2 with sigma of 0.02
 H3WB-H3WB_$4
 2.2 with sigma of 0.02
 H1W_$5-H1W
 1.34 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O3W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: Cu2(0.5) O3W(0.5) H3WA(0.5) H3WB(0.5)
5.a Riding coordinates:
 O3W(H3WA,H3WB)
5.b Free rotating group:
 O2W(H2W), O1W(H1W)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C8(H8), C11(H11), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 1.05164(3) 0.500000 0.31505(4) 0.04807(13) Uani 1 2 d S T P . .
I2 I 0.76106(3) 0.500000 0.00469(4) 0.04195(12) Uani 1 2 d S T P . .
I3 I 1.000000 0.60075(2) 0.000000 0.04031(12) Uani 1 2 d S T P . .
Zn1 Zn 1.000000 0.78781(2) 1.500000 0.03410(16) Uani 1 2 d S T P . .
Cu1 Cu 0.90810(4) 0.54546(2) 0.14628(5) 0.05152(17) Uani 1 1 d . . . . .
Cu2 Cu 1.07707(8) 0.51817(4) 0.08379(10) 0.0637(4) Uani 0.5 1 d . . P . .
O1 O 0.4879(4) 0.6535(3) 1.1940(4) 0.184(4) Uani 1 1 d . . . . .
O2 O 0.5635(3) 0.67094(12) 1.3900(3) 0.0593(9) Uani 1 1 d . . . . .
O3 O 0.9843(3) 0.72889(17) 1.2855(4) 0.0975(15) Uani 1 1 d . . . . .
O4 O 0.8830(2) 0.75502(11) 1.4146(3) 0.0572(8) Uani 1 1 d . . . . .
N1 N 0.8475(2) 0.58044(12) 0.2856(3) 0.0421(8) Uani 1 1 d . . . . .
N2 N 0.7545(2) 0.66000(10) 0.9001(3) 0.0311(6) Uani 1 1 d . . . . .
C1 C 0.7668(3) 0.56581(16) 0.3349(4) 0.0525(11) Uani 1 1 d . . . . .
H1 H 0.726644 0.544131 0.287700 0.063 Uiso 1 1 calc R U . . .
C2 C 0.7417(3) 0.58145(16) 0.4509(4) 0.0504(11) Uani 1 1 d . . . . .
H2 H 0.687023 0.569651 0.482672 0.061 Uiso 1 1 calc R U . . .
C3 C 0.7981(3) 0.61488(13) 0.5204(3) 0.0351(8) Uani 1 1 d . . . . .
C4 C 0.7792(3) 0.63163(12) 0.6506(3) 0.0336(8) Uani 1 1 d . . . . .
C5 C 0.7316(3) 0.60462(14) 0.7321(4) 0.0424(9) Uani 1 1 d . . . . .
H5 H 0.707605 0.576200 0.702796 0.051 Uiso 1 1 calc R U . . .
C6 C 0.7192(3) 0.61925(14) 0.8558(4) 0.0397(9) Uani 1 1 d . . . . .
H6 H 0.686399 0.600896 0.908764 0.048 Uiso 1 1 calc R U . . .
C7 C 0.7452(3) 0.67454(13) 1.0334(3) 0.0341(8) Uani 1 1 d . . . . .
C8 C 0.6593(3) 0.66515(14) 1.0825(4) 0.0397(9) Uani 1 1 d . . . . .
H8 H 0.607548 0.650277 1.030779 0.048 Uiso 1 1 calc R U . . .
C9 C 0.6512(3) 0.67840(14) 1.2112(4) 0.0405(9) Uani 1 1 d . . . . .
C10 C 0.5596(4) 0.6665(2) 1.2676(5) 0.0678(15) Uani 1 1 d . . . . .
C11 C 0.7284(3) 0.70140(13) 1.2853(4) 0.0389(9) Uani 1 1 d . . . . .
H11 H 0.722624 0.711001 1.369997 0.047 Uiso 1 1 calc R U . . .
C12 C 0.8143(3) 0.71024(14) 1.2339(4) 0.0400(9) Uani 1 1 d . . . . .
C13 C 0.9013(3) 0.73342(16) 1.3157(4) 0.0515(11) Uani 1 1 d . . . . .
C14 C 0.8231(3) 0.69621(14) 1.1077(4) 0.0398(9) Uani 1 1 d . . . . .
H14 H 0.881057 0.701375 1.073655 0.048 Uiso 1 1 calc R U . . .
C15 C 0.8009(3) 0.68708(13) 0.8233(4) 0.0396(9) Uani 1 1 d . . . . .
H15 H 0.825232 0.715135 0.855248 0.048 Uiso 1 1 calc R U . . .
C16 C 0.8127(3) 0.67382(14) 0.6984(4) 0.0420(9) Uani 1 1 d . . . . .
H16 H 0.843394 0.693268 0.645813 0.050 Uiso 1 1 calc R U . . .
C17 C 0.8769(3) 0.63133(14) 0.4660(4) 0.0404(9) Uani 1 1 d . . . . .
H17 H 0.915508 0.654636 0.507671 0.048 Uiso 1 1 calc R U . . .
C18 C 0.8984(3) 0.61332(14) 0.3501(4) 0.0429(9) Uani 1 1 d . . . . .
H18 H 0.951848 0.625107 0.315654 0.051 Uiso 1 1 calc R U . . .
O2W O 1.000000 0.7491(3) 1.000000 0.114(3) Uani 1 2 d GS T P . .
H2W H 1.018940 0.766539 0.942665 0.171 Uiso 1 1 d G U . . .
O3W O 0.5049(11) 0.5572(6) 0.9080(8) 0.244(9) Uani 0.5 1 d . U P . .
H3WA H 0.448353 0.561411 0.863590 0.367 Uiso 0.5 1 d DR U P . .
H3WB H 0.531163 0.583481 0.913670 0.367 Uiso 0.5 1 d DR U P . .
O1W O 0.500000 0.5824(3) 0.500000 0.227(7) Uani 1 2 d GS T P . .
H1W H 0.541811 0.600336 0.474498 0.341 Uiso 1 1 d DG 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 2.7670(7) . ?
I1 Cu1 2.7670(7) 6_565 ?
I1 Cu2 2.5119(10) . ?
I1 Cu2 2.5119(10) 6_565 ?
I2 Cu1 2.6650(6) 6_565 ?
I2 Cu1 2.6650(6) . ?
I2 Cu2 2.5841(11) 2_755 ?
I2 Cu2 2.5841(11) 5_765 ?
I3 Cu1 2.6576(6) 2_755 ?
I3 Cu1 2.6576(6) . ?
I3 Cu2 2.7318(12) 2_755 ?
I3 Cu2 2.7318(12) . ?
Zn1 O2 1.951(3) 7_668 ?
Zn1 O2 1.951(3) 8_565 ?
Zn1 O4 1.965(3) . ?
Zn1 O4 1.965(3) 2_758 ?
Cu1 N1 2.039(3) . ?
O1 C10 1.211(6) . ?
O2 C10 1.258(5) . ?
O3 C13 1.234(6) . ?
O4 C13 1.256(5) . ?
N1 C1 1.358(5) . ?
N1 C18 1.311(5) . ?
N2 C6 1.344(5) . ?
N2 C7 1.459(4) . ?
N2 C15 1.347(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.370(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.382(6) . ?
C3 C4 1.485(5) . ?
C3 C17 1.379(5) . ?
C4 C5 1.388(5) . ?
C4 C16 1.385(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.376(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.382(5) . ?
C7 C14 1.374(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.400(5) . ?
C9 C10 1.504(6) . ?
C9 C11 1.385(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.389(6) . ?
C12 C13 1.517(6) . ?
C12 C14 1.384(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.375(5) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.375(5) . ?
C18 H18 0.9300 . ?
O2W H2W 0.8499 . ?
O2W H2W 0.85(9) 2_757 ?
O3W H3WA 0.8498 . ?
O3W H3WB 0.8495 . ?
O1W H1W 0.8495 . ?
O1W H1W 0.849(16) 2_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu1 57.65(2) 6_565 . ?
Cu2 I1 Cu1 59.47(3) . . ?
Cu2 I1 Cu1 72.34(3) . 6_565 ?
Cu2 I1 Cu1 72.34(3) 6_565 . ?
Cu2 I1 Cu1 59.47(3) 6_565 6_565 ?
Cu2 I1 Cu2 24.51(6) 6_565 . ?
Cu1 I2 Cu1 60.08(3) . 6_565 ?
Cu2 I2 Cu1 70.88(3) 2_755 6_565 ?
Cu2 I2 Cu1 57.72(3) 2_755 . ?
Cu2 I2 Cu1 57.72(3) 5_765 6_565 ?
Cu2 I2 Cu1 70.88(3) 5_765 . ?
Cu2 I2 Cu2 23.81(6) 2_755 5_765 ?
Cu1 I3 Cu1 104.76(3) 2_755 . ?
Cu1 I3 Cu2 58.34(3) . . ?
Cu1 I3 Cu2 58.34(3) 2_755 2_755 ?
Cu1 I3 Cu2 56.08(2) 2_755 . ?
Cu1 I3 Cu2 56.08(2) . 2_755 ?
Cu2 I3 Cu2 54.99(5) 2_755 . ?
O2 Zn1 O2 103.3(2) 7_668 8_565 ?
O2 Zn1 O4 98.91(15) 7_668 . ?
O2 Zn1 O4 116.93(14) 8_565 . ?
O2 Zn1 O4 98.91(14) 8_565 2_758 ?
O2 Zn1 O4 116.93(14) 7_668 2_758 ?
O4 Zn1 O4 121.4(2) 2_758 . ?
I2 Cu1 I1 120.81(2) . . ?
I3 Cu1 I1 107.10(2) . . ?
I3 Cu1 I2 112.51(2) . . ?
N1 Cu1 I1 97.49(10) . . ?
N1 Cu1 I2 106.21(10) . . ?
N1 Cu1 I3 111.69(10) . . ?
I1 Cu2 I2 122.65(5) . 5_765 ?
I1 Cu2 I3 112.58(4) . . ?
I1 Cu2 Cu1 173.06(6) . 2_755 ?
I1 Cu2 Cu1 129.82(5) . 5_765 ?
I2 Cu2 I3 112.70(4) 5_765 . ?
I2 Cu2 Cu1 55.80(2) 5_765 5_765 ?
I3 Cu2 Cu1 111.55(4) . 5_765 ?
Cu1 Cu2 I2 62.74(3) 2_755 5_765 ?
Cu1 Cu2 I3 60.48(3) 2_755 . ?
Cu1 Cu2 Cu1 56.26(3) 2_755 5_765 ?
C10 O2 Zn1 133.5(4) . 7_668 ?
C13 O4 Zn1 111.0(3) . . ?
C1 N1 Cu1 123.1(3) . . ?
C18 N1 Cu1 118.9(3) . . ?
C18 N1 C1 116.6(3) . . ?
C6 N2 C7 120.1(3) . . ?
C6 N2 C15 120.3(3) . . ?
C15 N2 C7 119.6(3) . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.2(4) . . ?
C2 C1 H1 118.4 . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.5(4) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 C4 122.6(3) . . ?
C17 C3 C2 117.0(3) . . ?
C17 C3 C4 120.3(3) . . ?
C5 C4 C3 121.2(3) . . ?
C16 C4 C3 121.4(3) . . ?
C16 C4 C5 117.3(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.0(4) . . ?
C6 C5 H5 119.5 . . ?
N2 C6 C5 120.2(4) . . ?
N2 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C8 C7 N2 119.0(3) . . ?
C14 C7 N2 119.2(3) . . ?
C14 C7 C8 121.8(3) . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 118.9(4) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 C10 119.3(4) . . ?
C11 C9 C8 119.5(4) . . ?
C11 C9 C10 121.2(3) . . ?
O1 C10 O2 124.4(5) . . ?
O1 C10 C9 118.9(4) . . ?
O2 C10 C9 116.7(4) . . ?
C9 C11 H11 119.8 . . ?
C9 C11 C12 120.5(3) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C13 121.2(4) . . ?
C14 C12 C11 120.0(4) . . ?
C14 C12 C13 118.7(4) . . ?
O3 C13 O4 124.3(4) . . ?
O3 C13 C12 119.7(4) . . ?
O4 C13 C12 115.9(4) . . ?
C7 C14 C12 119.2(4) . . ?
C7 C14 H14 120.4 . . ?
C12 C14 H14 120.4 . . ?
N2 C15 H15 119.5 . . ?
N2 C15 C16 120.9(4) . . ?
C16 C15 H15 119.5 . . ?
C4 C16 H16 119.8 . . ?
C15 C16 C4 120.3(4) . . ?
C15 C16 H16 119.8 . . ?
C3 C17 H17 120.0 . . ?
C18 C17 C3 120.1(4) . . ?
C18 C17 H17 120.0 . . ?
N1 C18 C17 123.6(4) . . ?
N1 C18 H18 118.2 . . ?
C17 C18 H18 118.2 . . ?
H2W O2W H2W 106.1 . 2_757 ?
H3WA O3W H3WB 104.5 . . ?
H1W O1W H1W 103.5 . 2_656 ?

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
Zn1 O2 C10 O1 -68.0(10) 7_668 . . . ?
Zn1 O2 C10 C9 112.1(5) 7_668 . . . ?
Zn1 O4 C13 O3 8.2(7) . . . . ?
Zn1 O4 C13 C12 -174.5(3) . . . . ?
Cu1 N1 C1 C2 161.4(4) . . . . ?
Cu1 N1 C18 C17 -163.2(3) . . . . ?
N1 C1 C2 C3 2.4(8) . . . . ?
N2 C7 C8 C9 178.9(3) . . . . ?
N2 C7 C14 C12 179.6(3) . . . . ?
N2 C15 C16 C4 -1.7(6) . . . . ?
C1 N1 C18 C17 3.5(7) . . . . ?
C1 C2 C3 C4 -176.3(4) . . . . ?
C1 C2 C3 C17 1.2(7) . . . . ?
C2 C3 C4 C5 25.0(6) . . . . ?
C2 C3 C4 C16 -158.4(4) . . . . ?
C2 C3 C17 C18 -2.3(6) . . . . ?
C3 C4 C5 C6 176.2(4) . . . . ?
C3 C4 C16 C15 -175.0(4) . . . . ?
C3 C17 C18 N1 -0.1(7) . . . . ?
C4 C3 C17 C18 175.2(4) . . . . ?
C4 C5 C6 N2 -0.8(6) . . . . ?
C5 C4 C16 C15 1.8(6) . . . . ?
C6 N2 C7 C8 -39.8(5) . . . . ?
C6 N2 C7 C14 138.6(4) . . . . ?
C6 N2 C15 C16 0.3(6) . . . . ?
C7 N2 C6 C5 -177.2(4) . . . . ?
C7 N2 C15 C16 178.5(4) . . . . ?
C7 C8 C9 C10 -177.3(4) . . . . ?
C7 C8 C9 C11 1.4(6) . . . . ?
C8 C7 C14 C12 -1.9(6) . . . . ?
C8 C9 C10 O1 -13.6(9) . . . . ?
C8 C9 C10 O2 166.3(5) . . . . ?
C8 C9 C11 C12 -1.7(6) . . . . ?
C9 C11 C12 C13 -177.1(4) . . . . ?
C9 C11 C12 C14 0.2(6) . . . . ?
C10 C9 C11 C12 177.0(4) . . . . ?
C11 C9 C10 O1 167.7(7) . . . . ?
C11 C9 C10 O2 -12.4(8) . . . . ?
C11 C12 C13 O3 158.3(5) . . . . ?
C11 C12 C13 O4 -19.1(6) . . . . ?
C11 C12 C14 C7 1.6(6) . . . . ?
C13 C12 C14 C7 179.0(4) . . . . ?
C14 C7 C8 C9 0.4(6) . . . . ?
C14 C12 C13 O3 -19.1(7) . . . . ?
C14 C12 C13 O4 163.5(4) . . . . ?
C15 N2 C6 C5 0.9(6) . . . . ?
C15 N2 C7 C8 142.0(4) . . . . ?
C15 N2 C7 C14 -39.5(5) . . . . ?
C16 C4 C5 C6 -0.6(6) . . . . ?
C17 C3 C4 C5 -152.5(4) . . . . ?
C17 C3 C4 C16 24.2(6) . . . . ?
C18 N1 C1 C2 -4.7(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.627
_oxdiff_exptl_absorpt_empirical_full_min 0.805
####################################################################### 
# 
# 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_exp_32677_11_380_00_auto
_database_code_depnum_ccdc_archive 'CCDC 2405692'
loop_
_audit_author_name
_audit_author_address
'Xiaodi Guo'
;Fujian Institute of Research on the  Structure of Matter
China
;
_audit_update_record             
;
2024-11-27 deposited with the CCDC.	2025-06-10 downloaded from the CCDC.
;
_audit_creation_date             2024-01-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H22 Cu3 I3 N4 O8 Zn, 3(H0.5 O0.25)'
_chemical_formula_sum            'C36 H23.50 Cu3 I3 N4 O8.75 Zn'
_chemical_formula_weight         1288.78
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   13.5504(12)
_cell_length_b                   29.8545(16)
_cell_length_c                   10.3019(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.586(6)
_cell_angle_gamma                90
_cell_volume                     4120.8(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5038
_cell_measurement_temperature    379.98(10)
_cell_measurement_theta_max      26.9510
_cell_measurement_theta_min      1.9910
_shelx_estimated_absorpt_T_max   0.667
_shelx_estimated_absorpt_T_min   0.352
_exptl_absorpt_coefficient_mu    4.405
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'orangish yellow'
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.077
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2454
_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  0.0402
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17803
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_min         2.549
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      379.98(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -45.00  60.00   0.50    0.29    --  -22.45  77.00 -30.00  210
  2  ω    -40.00  48.00   0.50    0.29    --  -22.45  77.00   0.00  176
  3  ω    -71.00  10.00   0.50    0.29    --  -22.45  77.00 150.00  162
  4  ω    -62.00  27.00   0.50    0.29    --  -22.45  77.00 -90.00  178
  5  ω     -9.00  92.00   0.50    0.29    --   23.07  77.00 120.00  202
  6  ω     -5.00 102.00   0.50    0.29    --   23.07  77.00-120.00  214
  7  ω     -6.00  19.00   0.50    0.29    --   23.07  77.00  90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0281501500
_diffrn_orient_matrix_UB_12      -0.0114863500
_diffrn_orient_matrix_UB_13      0.0423880000
_diffrn_orient_matrix_UB_21      0.0336880000
_diffrn_orient_matrix_UB_22      0.0074159000
_diffrn_orient_matrix_UB_23      0.0550596000
_diffrn_orient_matrix_UB_31      -0.0295459500
_diffrn_orient_matrix_UB_32      0.0194445500
_diffrn_orient_matrix_UB_33      0.0040597000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3136
_reflns_number_total             3854
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.101a 64-bit (release 13-12-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3854
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0341
_refine_ls_restrained_S_all      1.025
_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)+(0.0426P)²+12.9968P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0941
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 H1W_$4-H1W
 1.34 with sigma of 0.02
 H2W-H2W_$5
 1.34 with sigma of 0.02
 O2W-H2W
 0.85 with sigma of 0.01
3. Others
 Fixed Sof: Cu2(0.5) O2W(0.125) H2W(0.25) O1W(0.25) H1W(0.5)
4.a Free rotating group:
 O2W(H2W), O1W(H1W)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C8(H8), C11(H11), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I -0.05113(4) 0.500000 0.68475(5) 0.06417(17) Uani 1 2 d S T P . .
I2 I 0.24408(4) 0.500000 0.99913(5) 0.05791(16) Uani 1 2 d S T P . .
I3 I 0.000000 0.59947(2) 1.000000 0.05380(15) Uani 1 2 d S T P . .
Zn1 Zn 0.000000 0.78867(3) -0.500000 0.0421(2) Uani 1 2 d S T P . .
Cu1 Cu 0.09429(6) 0.54487(3) 0.85656(7) 0.0693(2) Uani 1 1 d . . . . .
Cu2 Cu -0.07826(12) 0.51766(6) 0.91478(13) 0.0817(6) Uani 0.5 1 d . . P . .
O1 O 0.5100(4) 0.6521(3) -0.2020(5) 0.136(3) Uani 1 1 d . . . . .
O2 O 0.4281(3) 0.67377(14) -0.3922(3) 0.0681(11) Uani 1 1 d . . . . .
O3 O 0.0078(3) 0.7280(2) -0.2717(5) 0.1094(19) Uani 1 1 d . . . . .
O4 O 0.1096(3) 0.75456(14) -0.4036(4) 0.0711(11) Uani 1 1 d . . . . .
N1 N 0.1557(3) 0.58000(15) 0.7191(4) 0.0556(11) Uani 1 1 d . . . . .
N2 N 0.2486(3) 0.66100(13) 0.1084(3) 0.0411(9) Uani 1 1 d . . . . .
C1 C 0.2371(5) 0.5656(2) 0.6703(6) 0.0729(18) Uani 1 1 d . . . . .
H1 H 0.277414 0.543939 0.716561 0.088 Uiso 1 1 calc R U . . .
C2 C 0.2628(5) 0.5818(2) 0.5540(5) 0.0687(16) Uani 1 1 d . . . . .
H2 H 0.318433 0.570495 0.522060 0.082 Uiso 1 1 calc R U . . .
C3 C 0.2061(4) 0.61451(16) 0.4862(4) 0.0445(11) Uani 1 1 d . . . . .
C4 C 0.2262(4) 0.63176(16) 0.3565(4) 0.0445(11) Uani 1 1 d . . . . .
C5 C 0.2722(4) 0.60517(17) 0.2734(5) 0.0546(13) Uani 1 1 d . . . . .
H5 H 0.296749 0.577115 0.301054 0.066 Uiso 1 1 calc R U . . .
C6 C 0.2817(4) 0.62026(17) 0.1499(5) 0.0528(13) Uani 1 1 d . . . . .
H6 H 0.311609 0.601943 0.093945 0.063 Uiso 1 1 calc R U . . .
C7 C 0.2559(4) 0.67577(16) -0.0255(4) 0.0424(11) Uani 1 1 d . . . . .
C8 C 0.3420(4) 0.66646(17) -0.0772(4) 0.0496(12) Uani 1 1 d . . . . .
H8 H 0.395554 0.652124 -0.027009 0.060 Uiso 1 1 calc R U . . .
C9 C 0.3466(4) 0.67913(17) -0.2070(4) 0.0468(11) Uani 1 1 d . . . . .
C10 C 0.4373(5) 0.6676(2) -0.2694(5) 0.0633(15) Uani 1 1 d . . . . .
C11 C 0.2667(4) 0.70195(15) -0.2774(4) 0.0467(12) Uani 1 1 d . . . . .
H11 H 0.270993 0.711680 -0.362190 0.056 Uiso 1 1 calc R U . . .
C12 C 0.1807(4) 0.71048(16) -0.2237(5) 0.0474(11) Uani 1 1 d . . . . .
C13 C 0.0897(5) 0.7330(2) -0.3044(5) 0.0619(15) Uani 1 1 d . . . . .
C14 C 0.1745(4) 0.69646(16) -0.0963(5) 0.0489(12) Uani 1 1 d . . . . .
H14 H 0.116506 0.701006 -0.059791 0.059 Uiso 1 1 calc R U . . .
C15 C 0.2047(4) 0.68739(16) 0.1884(5) 0.0511(12) Uani 1 1 d . . . . .
H15 H 0.181183 0.715430 0.159058 0.061 Uiso 1 1 calc R U . . .
C16 C 0.1939(4) 0.67385(17) 0.3119(5) 0.0546(13) Uani 1 1 d . . . . .
H16 H 0.164728 0.692955 0.366547 0.066 Uiso 1 1 calc R U . . .
C17 C 0.1267(4) 0.63057(17) 0.5407(4) 0.0502(12) Uani 1 1 d . . . . .
H17 H 0.088072 0.653817 0.500067 0.060 Uiso 1 1 calc R U . . .
C18 C 0.1041(4) 0.61237(18) 0.6548(5) 0.0548(13) Uani 1 1 d . . . . .
H18 H 0.049223 0.623599 0.688678 0.066 Uiso 1 1 calc R U . . .
O2W O 0.000000 0.7507(11) 0.000000 0.113(11) Uani 0.25 2 d DGS T P . .
H2W H 0.009691 0.768183 -0.061873 0.170 Uiso 0.25 1 d DG U P . .
O1W O 0.500000 0.5849(6) 0.500000 0.168(10) Uani 0.5 2 d GS T P . .
H1W H 0.454832 0.602356 0.463058 0.252 Uiso 0.5 1 d DG U P . .


_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 2.7873(10) 6_565 ?
I1 Cu1 2.7873(10) . ?
I1 Cu2 2.5077(13) 6_565 ?
I1 Cu2 2.5077(13) . ?
I2 Cu1 2.6797(9) . ?
I2 Cu1 2.6797(9) 6_565 ?
I2 Cu2 2.5899(16) 5_567 ?
I2 Cu2 2.5899(16) 2_557 ?
I3 Cu1 2.6526(8) . ?
I3 Cu1 2.6526(8) 2_557 ?
I3 Cu2 2.7537(16) . ?
I3 Cu2 2.7537(16) 2_557 ?
Zn1 O2 1.940(4) 8_465 ?
Zn1 O2 1.940(4) 7_564 ?
Zn1 O4 1.946(4) . ?
Zn1 O4 1.946(4) 2_554 ?
Cu1 Cu2 2.5316(14) 2_557 ?
Cu1 Cu2 3.0387(16) 5_567 ?
Cu1 N1 2.037(4) . ?
O1 C10 1.209(7) . ?
O2 C10 1.266(6) . ?
O3 C13 1.216(7) . ?
O4 C13 1.271(7) . ?
N1 C1 1.349(7) . ?
N1 C18 1.312(7) . ?
N2 C6 1.344(6) . ?
N2 C7 1.465(5) . ?
N2 C15 1.342(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.385(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.368(7) . ?
C3 C4 1.494(6) . ?
C3 C17 1.373(7) . ?
C4 C5 1.383(7) . ?
C4 C16 1.386(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.374(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.381(7) . ?
C7 C14 1.375(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.401(6) . ?
C9 C10 1.509(7) . ?
C9 C11 1.388(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.387(7) . ?
C12 C13 1.535(7) . ?
C12 C14 1.393(6) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.364(7) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.371(7) . ?
C18 H18 0.9300 . ?
O2W H2W 0.850(16) 2 ?
O2W H2W 0.8499 . ?
O1W H1W 0.8500 . ?
O1W H1W 0.850(17) 2_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu1 57.45(3) . 6_565 ?
Cu2 I1 Cu1 59.23(4) 6_565 6_565 ?
Cu2 I1 Cu1 71.97(4) 6_565 . ?
Cu2 I1 Cu1 71.97(4) . 6_565 ?
Cu2 I1 Cu1 59.23(4) . . ?
Cu2 I1 Cu2 24.27(8) . 6_565 ?
Cu1 I2 Cu1 59.99(4) 6_565 . ?
Cu2 I2 Cu1 70.41(4) 5_567 . ?
Cu2 I2 Cu1 70.41(4) 2_557 6_565 ?
Cu2 I2 Cu1 57.39(4) 2_557 . ?
Cu2 I2 Cu1 57.39(4) 5_567 6_565 ?
Cu2 I2 Cu2 23.49(7) 5_567 2_557 ?
Cu1 I3 Cu1 104.18(3) . 2_557 ?
Cu1 I3 Cu2 55.81(3) . 2_557 ?
Cu1 I3 Cu2 58.13(4) . . ?
Cu1 I3 Cu2 55.81(3) 2_557 . ?
Cu1 I3 Cu2 58.13(4) 2_557 2_557 ?
Cu2 I3 Cu2 55.01(7) . 2_557 ?
O2 Zn1 O2 109.4(2) 8_465 7_564 ?
O2 Zn1 O4 114.85(17) 8_465 . ?
O2 Zn1 O4 114.85(17) 7_564 2_554 ?
O2 Zn1 O4 100.66(18) 7_564 . ?
O2 Zn1 O4 100.66(18) 8_465 2_554 ?
O4 Zn1 O4 116.9(3) 2_554 . ?
I1 Cu1 Cu2 94.09(4) . 5_567 ?
I2 Cu1 I1 120.90(3) . . ?
I2 Cu1 Cu2 53.41(3) . 5_567 ?
I3 Cu1 I1 107.18(3) . . ?
I3 Cu1 I2 112.97(3) . . ?
I3 Cu1 Cu2 81.35(3) . 5_567 ?
Cu2 Cu1 I1 106.61(5) 2_557 . ?
Cu2 Cu1 I2 59.52(4) 2_557 . ?
Cu2 Cu1 I3 64.12(4) 2_557 . ?
Cu2 Cu1 Cu2 19.18(6) 2_557 5_567 ?
N1 Cu1 I1 97.43(13) . . ?
N1 Cu1 I2 106.48(14) . . ?
N1 Cu1 I3 110.60(13) . . ?
N1 Cu1 Cu2 159.89(14) . 5_567 ?
N1 Cu1 Cu2 155.90(14) . 2_557 ?
I1 Cu2 I2 122.54(6) . 5_567 ?
I1 Cu2 I3 112.58(5) . . ?
I2 Cu2 I3 112.57(5) 5_567 . ?
C10 O2 Zn1 132.4(4) . 7_564 ?
C13 O4 Zn1 116.0(4) . . ?
C1 N1 Cu1 122.4(4) . . ?
C18 N1 Cu1 119.2(4) . . ?
C18 N1 C1 116.8(4) . . ?
C6 N2 C7 120.4(4) . . ?
C15 N2 C6 119.6(4) . . ?
C15 N2 C7 120.0(4) . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.4(5) . . ?
C2 C1 H1 118.8 . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.8(5) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C4 122.6(5) . . ?
C2 C3 C17 117.1(4) . . ?
C17 C3 C4 120.3(4) . . ?
C5 C4 C3 121.0(4) . . ?
C5 C4 C16 117.7(4) . . ?
C16 C4 C3 121.2(4) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.9(5) . . ?
C6 C5 H5 120.1 . . ?
N2 C6 C5 121.2(5) . . ?
N2 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C8 C7 N2 118.8(4) . . ?
C14 C7 N2 118.2(4) . . ?
C14 C7 C8 122.9(4) . . ?
C7 C8 H8 120.8 . . ?
C7 C8 C9 118.3(5) . . ?
C9 C8 H8 120.8 . . ?
C8 C9 C10 120.0(5) . . ?
C11 C9 C8 119.3(5) . . ?
C11 C9 C10 120.7(4) . . ?
O1 C10 O2 125.4(6) . . ?
O1 C10 C9 119.2(5) . . ?
O2 C10 C9 115.3(5) . . ?
C9 C11 H11 119.4 . . ?
C12 C11 C9 121.2(4) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C13 121.3(4) . . ?
C11 C12 C14 119.6(4) . . ?
C14 C12 C13 119.0(5) . . ?
O3 C13 O4 126.6(5) . . ?
O3 C13 C12 119.4(5) . . ?
O4 C13 C12 114.0(5) . . ?
C7 C14 C12 118.6(5) . . ?
C7 C14 H14 120.7 . . ?
C12 C14 H14 120.7 . . ?
N2 C15 H15 119.4 . . ?
N2 C15 C16 121.2(5) . . ?
C16 C15 H15 119.4 . . ?
C4 C16 H16 119.8 . . ?
C15 C16 C4 120.4(5) . . ?
C15 C16 H16 119.8 . . ?
C3 C17 H17 120.0 . . ?
C18 C17 C3 120.1(5) . . ?
C18 C17 H17 120.0 . . ?
N1 C18 C17 123.7(5) . . ?
N1 C18 H18 118.2 . . ?
C17 C18 H18 118.2 . . ?
H2W O2W H2W 104.0 . 2 ?
H1W O1W H1W 104.2 . 2_656 ?

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
Zn1 O2 C10 O1 -62.5(10) 7_564 . . . ?
Zn1 O2 C10 C9 119.9(5) 7_564 . . . ?
Zn1 O4 C13 O3 7.7(9) . . . . ?
Zn1 O4 C13 C12 -174.2(3) . . . . ?
Cu1 N1 C1 C2 161.6(5) . . . . ?
Cu1 N1 C18 C17 -163.5(4) . . . . ?
N1 C1 C2 C3 1.8(11) . . . . ?
N2 C7 C8 C9 177.5(4) . . . . ?
N2 C7 C14 C12 -179.8(4) . . . . ?
N2 C15 C16 C4 -1.6(8) . . . . ?
C1 N1 C18 C17 2.4(9) . . . . ?
C1 C2 C3 C4 -176.5(6) . . . . ?
C1 C2 C3 C17 1.8(9) . . . . ?
C2 C3 C4 C5 27.2(8) . . . . ?
C2 C3 C4 C16 -156.8(6) . . . . ?
C2 C3 C17 C18 -3.1(8) . . . . ?
C3 C4 C5 C6 174.1(5) . . . . ?
C3 C4 C16 C15 -173.9(5) . . . . ?
C3 C17 C18 N1 1.0(9) . . . . ?
C4 C3 C17 C18 175.2(5) . . . . ?
C4 C5 C6 N2 1.3(8) . . . . ?
C5 C4 C16 C15 2.2(8) . . . . ?
C6 N2 C7 C8 -41.7(6) . . . . ?
C6 N2 C7 C14 135.2(5) . . . . ?
C6 N2 C15 C16 0.7(8) . . . . ?
C7 N2 C6 C5 -177.6(5) . . . . ?
C7 N2 C15 C16 177.8(5) . . . . ?
C7 C8 C9 C10 -177.0(5) . . . . ?
C7 C8 C9 C11 2.4(8) . . . . ?
C8 C7 C14 C12 -3.0(8) . . . . ?
C8 C9 C10 O1 -8.7(10) . . . . ?
C8 C9 C10 O2 169.0(5) . . . . ?
C8 C9 C11 C12 -3.1(8) . . . . ?
C9 C11 C12 C13 -176.0(5) . . . . ?
C9 C11 C12 C14 0.8(7) . . . . ?
C10 C9 C11 C12 176.2(5) . . . . ?
C11 C9 C10 O1 171.9(7) . . . . ?
C11 C9 C10 O2 -10.4(8) . . . . ?
C11 C12 C13 O3 157.9(6) . . . . ?
C11 C12 C13 O4 -20.4(8) . . . . ?
C11 C12 C14 C7 2.2(7) . . . . ?
C13 C12 C14 C7 179.0(5) . . . . ?
C14 C7 C8 C9 0.7(8) . . . . ?
C14 C12 C13 O3 -18.9(9) . . . . ?
C14 C12 C13 O4 162.8(5) . . . . ?
C15 N2 C6 C5 -0.6(8) . . . . ?
C15 N2 C7 C8 141.2(5) . . . . ?
C15 N2 C7 C14 -41.8(6) . . . . ?
C16 C4 C5 C6 -2.0(8) . . . . ?
C17 C3 C4 C5 -151.1(5) . . . . ?
C17 C3 C4 C16 24.9(7) . . . . ?
C18 N1 C1 C2 -3.8(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 1.646
_oxdiff_exptl_absorpt_empirical_full_min 0.737
####################################################################### 
# 
# 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_exp_32677_12_400_00_auto
_database_code_depnum_ccdc_archive 'CCDC 2405693'
loop_
_audit_author_name
_audit_author_address
'Xiaodi Guo'
;Fujian Institute of Research on the  Structure of Matter
China
;
_audit_update_record             
;
2024-11-27 deposited with the CCDC.	2025-06-10 downloaded from the CCDC.
;
_audit_creation_date             2024-11-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H22 Cu3 I3 N4 O8 Zn'
_chemical_formula_sum            'C36 H22 Cu3 I3 N4 O8 Zn'
_chemical_formula_weight         1275.26
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   13.3733(9)
_cell_length_b                   30.040(2)
_cell_length_c                   10.3062(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.857(6)
_cell_angle_gamma                90
_cell_volume                     4090.9(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8122
_cell_measurement_temperature    399.99(10)
_cell_measurement_theta_max      27.6890
_cell_measurement_theta_min      2.3980
_shelx_estimated_absorpt_T_max   0.665
_shelx_estimated_absorpt_T_min   0.350
_exptl_absorpt_coefficient_mu    4.435
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.071
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2424
_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  0.0377
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17984
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.552
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      399.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -45.00  60.00   0.50    0.29    --  -22.45  77.00 -30.00  210
  2  ω    -40.00  48.00   0.50    0.29    --  -22.45  77.00   0.00  176
  3  ω    -71.00  10.00   0.50    0.29    --  -22.45  77.00 150.00  162
  4  ω    -62.00  27.00   0.50    0.29    --  -22.45  77.00 -90.00  178
  5  ω     -9.00  92.00   0.50    0.29    --   23.07  77.00 120.00  202
  6  ω     -5.00 102.00   0.50    0.29    --   23.07  77.00-120.00  214
  7  ω     -6.00  19.00   0.50    0.29    --   23.07  77.00  90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0166929000
_diffrn_orient_matrix_UB_12      -0.0087169000
_diffrn_orient_matrix_UB_13      0.0569837000
_diffrn_orient_matrix_UB_21      0.0421389000
_diffrn_orient_matrix_UB_22      0.0098267000
_diffrn_orient_matrix_UB_23      0.0395296000
_diffrn_orient_matrix_UB_31      -0.0285518000
_diffrn_orient_matrix_UB_32      0.0196969000
_diffrn_orient_matrix_UB_33      0.0054080000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3168
_reflns_number_total             3827
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.101a 64-bit (release 13-12-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         3827
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0309
_refine_ls_restrained_S_all      1.059
_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)+(0.0413P)²+4.4118P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0850
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: Cu2(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C8(H8), C11(H11), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I -0.05054(4) 0.500000 0.68510(4) 0.06992(16) Uani 1 2 d S T P . .
I2 I 0.24849(3) 0.500000 1.00169(4) 0.06143(14) Uani 1 2 d S T P . .
I3 I 0.000000 0.59858(2) 1.000000 0.05713(13) Uani 1 2 d S T P . .
Zn1 Zn 0.000000 0.78990(2) -0.500000 0.04098(16) Uani 1 2 d S T P . .
Cu1 Cu 0.09668(5) 0.54459(2) 0.85828(6) 0.0752(2) Uani 1 1 d . . . . .
Cu2 Cu -0.07944(10) 0.51733(5) 0.91444(11) 0.0862(5) Uani 0.5 1 d . . P . .
O1 O 0.5111(3) 0.65365(18) -0.2032(4) 0.1151(17) Uani 1 1 d . . . . .
O2 O 0.4240(2) 0.67459(11) -0.3930(3) 0.0629(8) Uani 1 1 d . . . . .
O3 O 0.0033(3) 0.72775(15) -0.2671(4) 0.1063(15) Uani 1 1 d . . . . .
O4 O 0.1057(2) 0.75455(11) -0.3981(3) 0.0701(9) Uani 1 1 d . . . . .
N1 N 0.1590(3) 0.57965(13) 0.7218(3) 0.0588(9) Uani 1 1 d . . . . .
N2 N 0.2501(2) 0.66157(10) 0.1125(3) 0.0418(7) Uani 1 1 d . . . . .
C13 C 0.0857(4) 0.73282(15) -0.2994(5) 0.0605(11) Uani 1 1 d . . . . .
C1 C 0.2424(4) 0.56620(18) 0.6738(5) 0.0760(15) Uani 1 1 d . . . . .
H1 H 0.284218 0.544936 0.719924 0.091 Uiso 1 1 calc R U . . .
C2 C 0.2677(4) 0.58302(17) 0.5583(5) 0.0722(14) Uani 1 1 d . . . . .
H2 H 0.324747 0.572401 0.526897 0.087 Uiso 1 1 calc R U . . .
C3 C 0.2099(3) 0.61488(13) 0.4905(4) 0.0470(9) Uani 1 1 d . . . . .
C4 C 0.2295(3) 0.63239(13) 0.3607(4) 0.0455(9) Uani 1 1 d . . . . .
C5 C 0.2748(3) 0.60613(14) 0.2767(4) 0.0551(11) Uani 1 1 d . . . . .
H5 H 0.299062 0.578087 0.303694 0.066 Uiso 1 1 calc R U . . .
C6 C 0.2841(3) 0.62117(14) 0.1532(4) 0.0538(10) Uani 1 1 d . . . . .
H6 H 0.314509 0.603107 0.097179 0.065 Uiso 1 1 calc R U . . .
C7 C 0.2554(3) 0.67622(13) -0.0218(3) 0.0422(9) Uani 1 1 d . . . . .
C8 C 0.3419(3) 0.66702(13) -0.0756(4) 0.0472(9) Uani 1 1 d . . . . .
H8 H 0.396650 0.652691 -0.026309 0.057 Uiso 1 1 calc R U . . .
C9 C 0.3453(3) 0.67971(13) -0.2054(3) 0.0453(9) Uani 1 1 d . . . . .
C10 C 0.4358(3) 0.66830(16) -0.2698(4) 0.0596(11) Uani 1 1 d . . . . .
C11 C 0.2642(3) 0.70196(12) -0.2741(4) 0.0451(9) Uani 1 1 d . . . . .
H11 H 0.267403 0.711384 -0.359288 0.054 Uiso 1 1 calc R U . . .
C12 C 0.1777(3) 0.71074(13) -0.2196(4) 0.0465(9) Uani 1 1 d . . . . .
C14 C 0.1731(3) 0.69709(13) -0.0915(4) 0.0464(9) Uani 1 1 d . . . . .
H14 H 0.115135 0.702057 -0.053926 0.056 Uiso 1 1 calc R U . . .
C15 C 0.2068(3) 0.68813(14) 0.1928(4) 0.0517(10) Uani 1 1 d . . . . .
H15 H 0.183596 0.716185 0.164229 0.062 Uiso 1 1 calc R U . . .
C16 C 0.1967(4) 0.67402(14) 0.3170(4) 0.0559(11) Uani 1 1 d . . . . .
H16 H 0.167400 0.692814 0.372175 0.067 Uiso 1 1 calc R U . . .
C17 C 0.1280(3) 0.63018(14) 0.5434(4) 0.0546(10) Uani 1 1 d . . . . .
H17 H 0.087892 0.652844 0.501765 0.065 Uiso 1 1 calc R U . . .
C18 C 0.1056(4) 0.61194(15) 0.6578(4) 0.0606(11) Uani 1 1 d . . . . .
H18 H 0.049990 0.622906 0.691784 0.073 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 2.7882(8) 6_565 ?
I1 Cu1 2.7882(8) . ?
I1 Cu2 2.5077(11) 6_565 ?
I1 Cu2 2.5077(11) . ?
I2 Cu1 2.6788(8) . ?
I2 Cu1 2.6788(8) 6_565 ?
I2 Cu2 2.5944(13) 5_567 ?
I2 Cu2 2.5944(13) 2_557 ?
I3 Cu1 2.6489(7) 2_557 ?
I3 Cu1 2.6489(7) . ?
I3 Cu2 2.7522(13) . ?
I3 Cu2 2.7522(13) 2_557 ?
Zn1 O2 1.932(3) 7_564 ?
Zn1 O2 1.932(3) 8_465 ?
Zn1 O4 1.942(3) . ?
Zn1 O4 1.942(3) 2_554 ?
Cu1 Cu2 3.0275(14) 5_567 ?
Cu1 Cu2 2.5252(12) 2_557 ?
Cu1 N1 2.036(3) . ?
O1 C10 1.211(5) . ?
O2 C10 1.270(5) . ?
O3 C13 1.210(5) . ?
O4 C13 1.270(5) . ?
N1 C1 1.349(6) . ?
N1 C18 1.319(6) . ?
N2 C6 1.341(5) . ?
N2 C7 1.465(4) . ?
N2 C15 1.343(5) . ?
C13 C12 1.523(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.382(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.355(6) . ?
C3 C4 1.498(5) . ?
C3 C17 1.374(6) . ?
C4 C5 1.378(6) . ?
C4 C16 1.378(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.374(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.385(5) . ?
C7 C14 1.370(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.399(5) . ?
C9 C10 1.506(6) . ?
C9 C11 1.374(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.386(5) . ?
C12 C14 1.393(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.375(5) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.375(5) . ?
C18 H18 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu1 57.42(3) . 6_565 ?
Cu2 I1 Cu1 59.54(3) . . ?
Cu2 I1 Cu1 72.09(4) . 6_565 ?
Cu2 I1 Cu1 59.54(3) 6_565 6_565 ?
Cu2 I1 Cu1 72.09(4) 6_565 . ?
Cu2 I1 Cu2 23.96(6) . 6_565 ?
Cu1 I2 Cu1 60.00(3) 6_565 . ?
Cu2 I2 Cu1 57.20(3) 2_557 . ?
Cu2 I2 Cu1 57.20(3) 5_567 6_565 ?
Cu2 I2 Cu1 70.06(4) 5_567 . ?
Cu2 I2 Cu1 70.06(4) 2_557 6_565 ?
Cu2 I2 Cu2 23.15(6) 5_567 2_557 ?
Cu1 I3 Cu1 104.49(3) 2_557 . ?
Cu1 I3 Cu2 58.50(3) 2_557 2_557 ?
Cu1 I3 Cu2 55.71(3) . 2_557 ?
Cu1 I3 Cu2 55.71(3) 2_557 . ?
Cu1 I3 Cu2 58.50(3) . . ?
Cu2 I3 Cu2 55.05(6) . 2_557 ?
O2 Zn1 O2 113.0(2) 8_465 7_564 ?
O2 Zn1 O4 101.99(14) 8_465 2_554 ?
O2 Zn1 O4 113.34(13) 8_465 . ?
O2 Zn1 O4 101.99(14) 7_564 . ?
O2 Zn1 O4 113.34(13) 7_564 2_554 ?
O4 Zn1 O4 113.7(2) . 2_554 ?
I1 Cu1 Cu2 94.00(3) . 5_567 ?
I2 Cu1 I1 120.89(3) . . ?
I2 Cu1 Cu2 53.66(3) . 5_567 ?
I3 Cu1 I1 106.89(2) . . ?
I3 Cu1 I2 113.25(2) . . ?
I3 Cu1 Cu2 81.24(3) . 5_567 ?
Cu2 Cu1 I1 106.36(4) 2_557 . ?
Cu2 Cu1 I2 59.72(3) 2_557 . ?
Cu2 Cu1 I3 64.22(3) 2_557 . ?
Cu2 Cu1 Cu2 18.99(5) 2_557 5_567 ?
N1 Cu1 I1 97.47(11) . . ?
N1 Cu1 I2 106.48(11) . . ?
N1 Cu1 I3 110.54(11) . . ?
N1 Cu1 Cu2 160.15(12) . 5_567 ?
N1 Cu1 Cu2 156.12(12) . 2_557 ?
I1 Cu2 I2 122.76(5) . 5_567 ?
I1 Cu2 I3 112.22(5) . . ?
I2 Cu2 I3 112.61(4) 5_567 . ?
C10 O2 Zn1 131.2(3) . 7_564 ?
C13 O4 Zn1 119.3(3) . . ?
C1 N1 Cu1 123.2(3) . . ?
C18 N1 Cu1 118.5(3) . . ?
C18 N1 C1 116.8(4) . . ?
C6 N2 C7 120.2(3) . . ?
C6 N2 C15 120.2(3) . . ?
C15 N2 C7 119.5(3) . . ?
O3 C13 O4 126.7(4) . . ?
O3 C13 C12 119.4(4) . . ?
O4 C13 C12 113.8(4) . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.1(4) . . ?
C2 C1 H1 118.9 . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.4(4) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 C4 123.0(4) . . ?
C2 C3 C17 117.3(4) . . ?
C17 C3 C4 119.8(4) . . ?
C5 C4 C3 121.0(4) . . ?
C16 C4 C3 121.4(4) . . ?
C16 C4 C5 117.5(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.3(4) . . ?
C6 C5 H5 119.8 . . ?
N2 C6 C5 120.8(4) . . ?
N2 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C8 C7 N2 118.9(3) . . ?
C14 C7 N2 118.7(3) . . ?
C14 C7 C8 122.3(3) . . ?
C7 C8 H8 120.6 . . ?
C7 C8 C9 118.7(4) . . ?
C9 C8 H8 120.6 . . ?
C8 C9 C10 120.4(4) . . ?
C11 C9 C8 119.1(4) . . ?
C11 C9 C10 120.5(3) . . ?
O1 C10 O2 125.8(4) . . ?
O1 C10 C9 119.2(4) . . ?
O2 C10 C9 115.0(4) . . ?
C9 C11 H11 119.1 . . ?
C9 C11 C12 121.7(3) . . ?
C12 C11 H11 119.1 . . ?
C11 C12 C13 121.3(4) . . ?
C11 C12 C14 119.3(3) . . ?
C14 C12 C13 119.3(4) . . ?
C7 C14 C12 118.8(4) . . ?
C7 C14 H14 120.6 . . ?
C12 C14 H14 120.6 . . ?
N2 C15 H15 119.9 . . ?
N2 C15 C16 120.2(4) . . ?
C16 C15 H15 119.9 . . ?
C4 C16 H16 119.6 . . ?
C15 C16 C4 120.8(4) . . ?
C15 C16 H16 119.6 . . ?
C3 C17 H17 120.0 . . ?
C3 C17 C18 119.9(4) . . ?
C18 C17 H17 120.0 . . ?
N1 C18 C17 123.3(4) . . ?
N1 C18 H18 118.4 . . ?
C17 C18 H18 118.4 . . ?

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
Zn1 O2 C10 O1 -57.8(8) 7_564 . . . ?
Zn1 O2 C10 C9 123.5(4) 7_564 . . . ?
Zn1 O4 C13 O3 8.0(7) . . . . ?
Zn1 O4 C13 C12 -173.6(3) . . . . ?
Cu1 N1 C1 C2 161.9(4) . . . . ?
Cu1 N1 C18 C17 -163.3(4) . . . . ?
O3 C13 C12 C11 157.0(5) . . . . ?
O3 C13 C12 C14 -19.8(7) . . . . ?
O4 C13 C12 C11 -21.5(6) . . . . ?
O4 C13 C12 C14 161.7(4) . . . . ?
N1 C1 C2 C3 1.7(9) . . . . ?
N2 C7 C8 C9 177.8(3) . . . . ?
N2 C7 C14 C12 -179.5(3) . . . . ?
N2 C15 C16 C4 -0.8(7) . . . . ?
C13 C12 C14 C7 178.3(4) . . . . ?
C1 N1 C18 C17 3.6(7) . . . . ?
C1 C2 C3 C4 -176.1(5) . . . . ?
C1 C2 C3 C17 1.7(8) . . . . ?
C2 C3 C4 C5 28.7(6) . . . . ?
C2 C3 C4 C16 -156.0(5) . . . . ?
C2 C3 C17 C18 -2.5(7) . . . . ?
C3 C4 C5 C6 174.2(4) . . . . ?
C3 C4 C16 C15 -173.9(4) . . . . ?
C3 C17 C18 N1 -0.2(7) . . . . ?
C4 C3 C17 C18 175.4(4) . . . . ?
C4 C5 C6 N2 0.3(7) . . . . ?
C5 C4 C16 C15 1.6(6) . . . . ?
C6 N2 C7 C8 -41.8(5) . . . . ?
C6 N2 C7 C14 135.8(4) . . . . ?
C6 N2 C15 C16 -0.3(6) . . . . ?
C7 N2 C6 C5 -176.6(4) . . . . ?
C7 N2 C15 C16 176.8(4) . . . . ?
C7 C8 C9 C10 -176.9(4) . . . . ?
C7 C8 C9 C11 1.9(6) . . . . ?
C8 C7 C14 C12 -2.0(6) . . . . ?
C8 C9 C10 O1 -10.2(7) . . . . ?
C8 C9 C10 O2 168.6(4) . . . . ?
C8 C9 C11 C12 -2.4(6) . . . . ?
C9 C11 C12 C13 -176.1(4) . . . . ?
C9 C11 C12 C14 0.7(6) . . . . ?
C10 C9 C11 C12 176.4(4) . . . . ?
C11 C9 C10 O1 171.0(5) . . . . ?
C11 C9 C10 O2 -10.2(6) . . . . ?
C11 C12 C14 C7 1.5(6) . . . . ?
C14 C7 C8 C9 0.3(6) . . . . ?
C15 N2 C6 C5 0.5(6) . . . . ?
C15 N2 C7 C8 141.0(4) . . . . ?
C15 N2 C7 C14 -41.4(5) . . . . ?
C16 C4 C5 C6 -1.4(6) . . . . ?
C17 C3 C4 C5 -149.0(4) . . . . ?
C17 C3 C4 C16 26.3(6) . . . . ?
C18 N1 C1 C2 -4.3(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 1.890
_oxdiff_exptl_absorpt_empirical_full_min 0.661
