# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_mo_0223_7_0m
_database_code_depnum_ccdc_archive 'CCDC 2373620'
loop_
_audit_author_name
_audit_author_address
'yanjing Qin'
;Guangxi University
China
;
_audit_update_record             
;
2024-07-27 deposited with the CCDC.	2025-03-09 downloaded from the CCDC.
;
_audit_creation_date             2024-02-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'R-(BrC8 H10 N)4 I4 Cu4'
_chemical_formula_moiety         '0.25(C32 H40 Br4 Cu4 I4 N4)'
_chemical_formula_sum            'C8 H10 Br Cu I N'
_chemical_formula_weight         390.52
_chemical_absolute_configuration ad
_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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   19.3339(6)
_cell_length_b                   7.5998(2)
_cell_length_c                   15.8822(4)
_cell_angle_alpha                90
_cell_angle_beta                 112.4050(10)
_cell_angle_gamma                90
_cell_volume                     2157.47(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      26.44
_cell_measurement_theta_min      2.17
_shelx_estimated_absorpt_T_max   0.482
_shelx_estimated_absorpt_T_min   0.280
_exptl_absorpt_coefficient_mu    8.539
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0946 before and 0.0566 after correction.
The Ratio of minimum to maximum transmission is 0.3333.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.405
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.442
_diffrn_reflns_theta_min         2.170
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.854
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                4183
_reflns_number_total             4432
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.857
_refine_diff_density_min         -1.122
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details 
;
 Flack x determined using 1848 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         4432
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0216
_refine_ls_restrained_S_all      1.033
_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)+(0.0270P)²+0.3170P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0497
_refine_ls_wR_factor_ref         0.0504
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00E(H00H), C00F(H00I)
2.b Secondary CH2 refined with riding coordinates:
 N007(H00A,H00B), N008(H00C,H00D)
2.c Aromatic/amide H refined with riding coordinates:
 C00A(H00E), C00C(H00F), C00D(H00G), C00G(H00J), C00I(H00N), C00J(H00O),
 C00L(H00P), C00N(H00Q)
2.d Idealised Me refined as rotating group:
 C00H(H00K,H00L,H00M), C00O(H00R,H00S,H00T)
;
_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
I001 I 0.40992(2) 0.52855(5) 0.55439(3) 0.03691(10) Uani 1 1 d . . . . .
I002 I 0.41484(2) 0.96355(5) 0.36155(3) 0.03850(11) Uani 1 1 d . . . . .
Br03 Br 0.37635(4) 0.41320(10) 0.89132(5) 0.04941(18) Uani 1 1 d . . . . .
Cu04 Cu 0.44381(5) 0.63246(11) 0.41486(5) 0.03955(18) Uani 1 1 d . . . . .
Cu05 Cu 0.44285(4) 0.85859(11) 0.53570(6) 0.03994(19) Uani 1 1 d . . . . .
Br06 Br 0.38964(5) -0.16734(14) 0.00471(7) 0.0735(3) Uani 1 1 d . . . . .
N007 N 0.3893(3) 1.0438(8) 0.5836(4) 0.0408(12) Uani 1 1 d . . . . .
H00A H 0.424375 1.088141 0.635569 0.049 Uiso 1 1 calc R U . . .
H00B H 0.376301 1.133021 0.542278 0.049 Uiso 1 1 calc R U . . .
N008 N 0.3898(3) 0.4592(8) 0.3120(3) 0.0402(12) Uani 1 1 d . . . . .
H00C H 0.416587 0.357299 0.324350 0.048 Uiso 1 1 calc R U . . .
H00D H 0.344682 0.434583 0.314752 0.048 Uiso 1 1 calc R U . . .
C009 C 0.3376(3) 0.8570(9) 0.6737(4) 0.0358(13) Uani 1 1 d . . . . .
C00A C 0.2816(4) 0.7393(9) 0.6674(5) 0.0384(14) Uani 1 1 d . . . . .
H00E H 0.234515 0.749146 0.618242 0.046 Uiso 1 1 calc R U . . .
C00B C 0.3607(4) 0.5926(9) 0.8011(4) 0.0387(14) Uani 1 1 d . . . . .
C00C C 0.3174(4) 0.2305(9) 0.1276(4) 0.0398(15) Uani 1 1 d . . . . .
H00F H 0.273019 0.257056 0.137275 0.048 Uiso 1 1 calc R U . . .
C00D C 0.2926(3) 0.6061(9) 0.7315(4) 0.0392(14) Uani 1 1 d . . . . .
H00G H 0.253489 0.526381 0.726764 0.047 Uiso 1 1 calc R U . . .
C00E C 0.3760(4) 0.5084(9) 0.2158(4) 0.0406(15) Uani 1 1 d . . . . .
H00H H 0.417326 0.588082 0.216384 0.049 Uiso 1 1 calc R U . . .
C00F C 0.3221(3) 1.0055(9) 0.6045(4) 0.0387(14) Uani 1 1 d . . . . .
H00I H 0.281392 0.965604 0.546889 0.046 Uiso 1 1 calc R U . . .
C00G C 0.4462(4) 0.1513(10) 0.0998(5) 0.0476(17) Uani 1 1 d . . . . .
H00J H 0.490234 0.124438 0.089365 0.057 Uiso 1 1 calc R U . . .
C00H C 0.2951(4) 1.1692(10) 0.6367(5) 0.0491(18) Uani 1 1 d . . . . .
H00K H 0.335526 1.216799 0.690327 0.074 Uiso 1 1 calc R U . . .
H00L H 0.252253 1.139481 0.652671 0.074 Uiso 1 1 calc R U . . .
H00M H 0.279886 1.257296 0.587984 0.074 Uiso 1 1 calc R U . . .
C00I C 0.4062(4) 0.8370(9) 0.7454(5) 0.0426(15) Uani 1 1 d . . . . .
H00N H 0.445634 0.916334 0.750753 0.051 Uiso 1 1 calc R U . . .
C00J C 0.3201(4) 0.0788(10) 0.0811(4) 0.0437(16) Uani 1 1 d . . . . .
H00O H 0.278139 0.002463 0.058455 0.052 Uiso 1 1 calc R U . . .
C00K C 0.3848(4) 0.0410(11) 0.0684(4) 0.0449(15) Uani 1 1 d . . . . .
C00L C 0.4185(4) 0.7041(10) 0.8093(5) 0.0436(16) Uani 1 1 d . . . . .
H00P H 0.465907 0.690823 0.857642 0.052 Uiso 1 1 calc R U . . .
C00M C 0.3771(4) 0.3445(9) 0.1603(4) 0.0385(14) Uani 1 1 d . . . . .
C00N C 0.4420(4) 0.3024(10) 0.1469(5) 0.0435(16) Uani 1 1 d . . . . .
H00Q H 0.484234 0.377962 0.170200 0.052 Uiso 1 1 calc R U . . .
C00O C 0.3032(5) 0.6099(12) 0.1771(5) 0.062(2) Uani 1 1 d . . . . .
H00R H 0.262437 0.537331 0.180477 0.094 Uiso 1 1 calc R U . . .
H00S H 0.292687 0.640156 0.113437 0.094 Uiso 1 1 calc R U . . .
H00T H 0.307388 0.717964 0.212416 0.094 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
I001 Cu04 2.6591(9) . ?
I001 Cu04 2.7940(9) 2_656 ?
I001 Cu05 2.6322(9) . ?
I002 Cu04 2.6458(9) . ?
I002 Cu05 2.7272(9) . ?
I002 Cu05 2.7289(9) 2_656 ?
Br03 C00B 1.917(7) . ?
Cu04 Cu04 2.7487(15) 2_656 ?
Cu04 Cu05 2.5815(11) . ?
Cu04 Cu05 2.6570(12) 2_656 ?
Cu04 N008 2.048(5) . ?
Cu05 Cu05 2.8425(15) 2_656 ?
Cu05 N007 2.057(5) . ?
Br06 C00K 1.900(7) . ?
N007 H00A 0.9100 . ?
N007 H00B 0.9100 . ?
N007 C00F 1.487(8) . ?
N008 H00C 0.9100 . ?
N008 H00D 0.9100 . ?
N008 C00E 1.494(8) . ?
C009 C00A 1.378(9) . ?
C009 C00F 1.523(9) . ?
C009 C00I 1.388(10) . ?
C00A H00E 0.9500 . ?
C00A C00D 1.393(10) . ?
C00B C00D 1.363(9) . ?
C00B C00L 1.368(10) . ?
C00C H00F 0.9500 . ?
C00C C00J 1.380(10) . ?
C00C C00M 1.376(9) . ?
C00D H00G 0.9500 . ?
C00E H00H 1.0000 . ?
C00E C00M 1.531(9) . ?
C00E C00O 1.514(10) . ?
C00F H00I 1.0000 . ?
C00F C00H 1.512(9) . ?
C00G H00J 0.9500 . ?
C00G C00K 1.381(10) . ?
C00G C00N 1.389(10) . ?
C00H H00K 0.9800 . ?
C00H H00L 0.9800 . ?
C00H H00M 0.9800 . ?
C00I H00N 0.9500 . ?
C00I C00L 1.388(10) . ?
C00J H00O 0.9500 . ?
C00J C00K 1.371(10) . ?
C00L H00P 0.9500 . ?
C00M C00N 1.388(10) . ?
C00N H00Q 0.9500 . ?
C00O H00R 0.9800 . ?
C00O H00S 0.9800 . ?
C00O H00T 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu04 I001 Cu04 60.48(3) . 2_656 ?
Cu05 I001 Cu04 58.55(3) . 2_656 ?
Cu05 I001 Cu04 58.40(3) . . ?
Cu04 I002 Cu05 59.23(3) . 2_656 ?
Cu04 I002 Cu05 57.41(2) . . ?
Cu05 I002 Cu05 62.80(3) . 2_656 ?
I001 Cu04 I001 108.96(3) . 2_656 ?
I001 Cu04 Cu04 62.19(3) . 2_656 ?
I002 Cu04 I001 117.37(3) . . ?
I002 Cu04 I001 113.67(3) . 2_656 ?
I002 Cu04 Cu04 107.841(19) . 2_656 ?
I002 Cu04 Cu05 61.94(3) . 2_656 ?
Cu04 Cu04 I001 57.33(3) 2_656 2_656 ?
Cu05 Cu04 I001 60.28(3) . . ?
Cu05 Cu04 I001 110.60(3) . 2_656 ?
Cu05 Cu04 I001 57.68(2) 2_656 2_656 ?
Cu05 Cu04 I001 112.53(3) 2_656 . ?
Cu05 Cu04 I002 62.88(3) . . ?
Cu05 Cu04 Cu04 59.70(3) . 2_656 ?
Cu05 Cu04 Cu04 57.02(3) 2_656 2_656 ?
Cu05 Cu04 Cu05 65.70(4) . 2_656 ?
N008 Cu04 I001 97.57(16) . 2_656 ?
N008 Cu04 I001 105.16(16) . . ?
N008 Cu04 I002 112.02(16) . . ?
N008 Cu04 Cu04 139.15(16) . 2_656 ?
N008 Cu04 Cu05 139.80(16) . 2_656 ?
N008 Cu04 Cu05 151.10(16) . . ?
I001 Cu05 I002 115.47(3) . . ?
I001 Cu05 I002 116.31(3) . 2_656 ?
I001 Cu05 Cu04 63.77(3) . 2_656 ?
I001 Cu05 Cu05 107.651(19) . 2_656 ?
I002 Cu05 I002 106.63(3) . 2_656 ?
I002 Cu05 Cu05 58.57(3) 2_656 2_656 ?
I002 Cu05 Cu05 58.63(3) . 2_656 ?
Cu04 Cu05 I001 61.32(3) . . ?
Cu04 Cu05 I002 59.71(3) . . ?
Cu04 Cu05 I002 110.35(3) . 2_656 ?
Cu04 Cu05 I002 108.15(3) 2_656 . ?
Cu04 Cu05 I002 58.83(3) 2_656 2_656 ?
Cu04 Cu05 Cu04 63.28(4) . 2_656 ?
Cu04 Cu05 Cu05 55.87(3) 2_656 2_656 ?
Cu04 Cu05 Cu05 58.43(3) . 2_656 ?
N007 Cu05 I001 115.64(16) . . ?
N007 Cu05 I002 103.98(16) . . ?
N007 Cu05 I002 96.53(17) . 2_656 ?
N007 Cu05 Cu04 143.88(17) . 2_656 ?
N007 Cu05 Cu04 151.36(17) . . ?
N007 Cu05 Cu05 136.46(16) . 2_656 ?
Cu05 N007 H00A 106.4 . . ?
Cu05 N007 H00B 106.4 . . ?
H00A N007 H00B 106.5 . . ?
C00F N007 Cu05 123.7(4) . . ?
C00F N007 H00A 106.4 . . ?
C00F N007 H00B 106.4 . . ?
Cu04 N008 H00C 107.4 . . ?
Cu04 N008 H00D 107.4 . . ?
H00C N008 H00D 107.0 . . ?
C00E N008 Cu04 119.5(4) . . ?
C00E N008 H00C 107.4 . . ?
C00E N008 H00D 107.4 . . ?
C00A C009 C00F 119.7(6) . . ?
C00A C009 C00I 117.8(6) . . ?
C00I C009 C00F 122.4(6) . . ?
C009 C00A H00E 119.3 . . ?
C009 C00A C00D 121.4(6) . . ?
C00D C00A H00E 119.3 . . ?
C00D C00B Br03 119.2(5) . . ?
C00D C00B C00L 122.1(6) . . ?
C00L C00B Br03 118.6(5) . . ?
C00J C00C H00F 119.0 . . ?
C00M C00C H00F 119.0 . . ?
C00M C00C C00J 122.0(6) . . ?
C00A C00D H00G 120.7 . . ?
C00B C00D C00A 118.6(6) . . ?
C00B C00D H00G 120.7 . . ?
N008 C00E H00H 108.1 . . ?
N008 C00E C00M 110.4(5) . . ?
N008 C00E C00O 108.6(6) . . ?
C00M C00E H00H 108.1 . . ?
C00O C00E H00H 108.1 . . ?
C00O C00E C00M 113.3(5) . . ?
N007 C00F C009 111.0(5) . . ?
N007 C00F H00I 107.8 . . ?
N007 C00F C00H 111.0(5) . . ?
C009 C00F H00I 107.8 . . ?
C00H C00F C009 111.3(5) . . ?
C00H C00F H00I 107.8 . . ?
C00K C00G H00J 120.7 . . ?
C00K C00G C00N 118.6(6) . . ?
C00N C00G H00J 120.7 . . ?
C00F C00H H00K 109.5 . . ?
C00F C00H H00L 109.5 . . ?
C00F C00H H00M 109.5 . . ?
H00K C00H H00L 109.5 . . ?
H00K C00H H00M 109.5 . . ?
H00L C00H H00M 109.5 . . ?
C009 C00I H00N 119.2 . . ?
C00L C00I C009 121.6(6) . . ?
C00L C00I H00N 119.2 . . ?
C00C C00J H00O 120.8 . . ?
C00K C00J C00C 118.4(7) . . ?
C00K C00J H00O 120.8 . . ?
C00G C00K Br06 119.2(5) . . ?
C00J C00K Br06 119.1(6) . . ?
C00J C00K C00G 121.7(7) . . ?
C00B C00L C00I 118.4(6) . . ?
C00B C00L H00P 120.8 . . ?
C00I C00L H00P 120.8 . . ?
C00C C00M C00E 122.4(6) . . ?
C00C C00M C00N 118.3(6) . . ?
C00N C00M C00E 119.2(6) . . ?
C00G C00N H00Q 119.5 . . ?
C00M C00N C00G 120.9(7) . . ?
C00M C00N H00Q 119.5 . . ?
C00E C00O H00R 109.5 . . ?
C00E C00O H00S 109.5 . . ?
C00E C00O H00T 109.5 . . ?
H00R C00O H00S 109.5 . . ?
H00R C00O H00T 109.5 . . ?
H00S C00O H00T 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br03 C00B C00D C00A 178.8(5) . . . . ?
Br03 C00B C00L C00I -178.1(5) . . . . ?
Cu04 N008 C00E C00M 148.6(4) . . . . ?
Cu04 N008 C00E C00O -86.6(6) . . . . ?
Cu05 N007 C00F C009 56.7(7) . . . . ?
Cu05 N007 C00F C00H -178.9(5) . . . . ?
N008 C00E C00M C00C 78.3(7) . . . . ?
N008 C00E C00M C00N -97.7(7) . . . . ?
C009 C00A C00D C00B -0.6(10) . . . . ?
C009 C00I C00L C00B -0.8(10) . . . . ?
C00A C009 C00F N007 -144.7(6) . . . . ?
C00A C009 C00F C00H 91.1(7) . . . . ?
C00A C009 C00I C00L -0.4(10) . . . . ?
C00C C00J C00K Br06 179.9(5) . . . . ?
C00C C00J C00K C00G -0.8(11) . . . . ?
C00C C00M C00N C00G 1.5(10) . . . . ?
C00D C00B C00L C00I 1.4(10) . . . . ?
C00E C00M C00N C00G 177.6(6) . . . . ?
C00F C009 C00A C00D -177.3(6) . . . . ?
C00F C009 C00I C00L 178.0(6) . . . . ?
C00I C009 C00A C00D 1.1(10) . . . . ?
C00I C009 C00F N007 36.9(8) . . . . ?
C00I C009 C00F C00H -87.3(8) . . . . ?
C00J C00C C00M C00E -177.0(6) . . . . ?
C00J C00C C00M C00N -1.0(10) . . . . ?
C00K C00G C00N C00M -1.6(11) . . . . ?
C00L C00B C00D C00A -0.7(10) . . . . ?
C00M C00C C00J C00K 0.7(10) . . . . ?
C00N C00G C00K Br06 -179.5(5) . . . . ?
C00N C00G C00K C00J 1.2(11) . . . . ?
C00O C00E C00M C00C -43.8(9) . . . . ?
C00O C00E C00M C00N 140.3(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_0223_9_0m
_database_code_depnum_ccdc_archive 'CCDC 2373939'
loop_
_audit_author_name
_audit_author_address
'yanjing Qin'
;Guangxi University
China
;
_audit_update_record             
;
2024-07-27 deposited with the CCDC.	2025-03-09 downloaded from the CCDC.
;
_audit_creation_date             2024-07-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        'S-(BrC8 H10 N)4Cu4 I4'
_chemical_formula_moiety         '0.25(C32 H40 Br4 Cu4 I4 N4)'
_chemical_formula_sum            'C8 H10 Br Cu I N'
_chemical_formula_weight         390.52
_chemical_absolute_configuration ad
_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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   19.3397(8)
_cell_length_b                   7.6012(3)
_cell_length_c                   15.8721(7)
_cell_angle_alpha                90
_cell_angle_beta                 112.4210(10)
_cell_angle_gamma                90
_cell_volume                     2156.90(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      26.47
_cell_measurement_theta_min      2.17
_shelx_estimated_absorpt_T_max   0.482
_shelx_estimated_absorpt_T_min   0.280
_exptl_absorpt_coefficient_mu    8.541
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1081 before and 0.0581 after correction.
The Ratio of minimum to maximum transmission is 0.2935.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.405
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18471
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.525
_diffrn_reflns_theta_min         2.169
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.853
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                4222
_reflns_number_total             4450
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.887
_refine_diff_density_min         -1.082
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.022(13)
_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     220
_refine_ls_number_reflns         4450
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0222
_refine_ls_restrained_S_all      1.047
_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)+(0.0276P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0514
_refine_ls_wR_factor_ref         0.0520
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.978(13)
 0.022(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Riding coordinates:
 N007(H00A,H00B)
3.b Ternary CH refined with riding coordinates:
 C00E(H00G), C00F(H00H)
3.c Secondary CH2 refined with riding coordinates:
 N008(H00C,H00D)
3.d Aromatic/amide H refined with riding coordinates:
 C009(H009), C00B(H00E), C00D(H00F), C00G(H00I), C00J(H00M), C00K(H00N),
 C00L(H00O), C00N(H00P)
3.e Idealised Me refined as rotating group:
 C00H(H00J,H00K,H00L), C00O(H00Q,H00R,H00S)
;
_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
I001 I 0.59007(2) 0.47156(5) 0.44561(3) 0.03589(11) Uani 1 1 d . . . . .
I002 I 0.58515(2) 0.03649(5) 0.63847(3) 0.03742(11) Uani 1 1 d . . . . .
Br03 Br 0.62366(4) 0.58689(9) 0.10873(5) 0.04783(18) Uani 1 1 d . . . . .
Cu04 Cu 0.55711(5) 0.14161(10) 0.46425(6) 0.03886(19) Uani 1 1 d . . . . .
Cu05 Cu 0.55621(5) 0.36752(11) 0.58511(5) 0.03857(18) Uani 1 1 d . . . . .
Br06 Br 0.61037(5) 1.16736(14) 0.99522(7) 0.0715(3) Uani 1 1 d . . . . .
N007 N 0.6106(3) -0.0442(7) 0.4161(4) 0.0402(12) Uani 1 1 d . . . . .
H00A H 0.626680 -0.122019 0.460449 0.048 Uiso 1 1 d R U . . .
H00B H 0.576740 -0.074229 0.362849 0.048 Uiso 1 1 d R U . . .
N008 N 0.6102(3) 0.5417(8) 0.6879(3) 0.0388(12) Uani 1 1 d . . . . .
H00C H 0.655279 0.566458 0.685076 0.047 Uiso 1 1 calc R U . . .
H00D H 0.583321 0.643355 0.675522 0.047 Uiso 1 1 calc R U . . .
C009 C 0.7074(4) 0.3939(8) 0.2688(5) 0.0374(14) Uani 1 1 d . . . . .
H009 H 0.746623 0.473222 0.273182 0.045 Uiso 1 1 calc R U . . .
C00A C 0.6625(4) 0.1435(8) 0.3263(4) 0.0346(13) Uani 1 1 d . . . . .
C00B C 0.7188(4) 0.2614(9) 0.3332(5) 0.0382(15) Uani 1 1 d . . . . .
H00E H 0.765785 0.251932 0.382541 0.046 Uiso 1 1 calc R U . . .
C00C C 0.6389(4) 0.4081(8) 0.1990(5) 0.0367(14) Uani 1 1 d . . . . .
C00D C 0.6827(4) 0.7692(9) 0.8722(5) 0.0395(15) Uani 1 1 d . . . . .
H00F H 0.726928 0.742703 0.862172 0.047 Uiso 1 1 calc R U . . .
C00E C 0.6240(4) 0.4921(8) 0.7839(4) 0.0376(14) Uani 1 1 d . . . . .
H00G H 0.582492 0.412777 0.782939 0.045 Uiso 1 1 calc R U . . .
C00F C 0.6779(3) -0.0054(8) 0.3957(5) 0.0373(14) Uani 1 1 d . . . . .
H00H H 0.718439 0.034522 0.453449 0.045 Uiso 1 1 calc R U . . .
C00G C 0.5537(4) 0.8479(10) 0.8997(5) 0.0467(17) Uani 1 1 d . . . . .
H00I H 0.509499 0.874519 0.909849 0.056 Uiso 1 1 calc R U . . .
C00H C 0.7049(4) -0.1688(10) 0.3639(6) 0.0494(18) Uani 1 1 d . . . . .
H00J H 0.720371 -0.256387 0.412886 0.074 Uiso 1 1 calc R U . . .
H00K H 0.747589 -0.139186 0.347588 0.074 Uiso 1 1 calc R U . . .
H00L H 0.664445 -0.217131 0.310446 0.074 Uiso 1 1 calc R U . . .
C00I C 0.6148(4) 0.9588(10) 0.9315(4) 0.0433(15) Uani 1 1 d . . . . .
C00J C 0.6801(4) 0.9208(9) 0.9190(5) 0.0419(16) Uani 1 1 d . . . . .
H00M H 0.722113 0.996849 0.942075 0.050 Uiso 1 1 calc R U . . .
C00K C 0.5807(4) 0.2947(9) 0.1903(5) 0.0414(15) Uani 1 1 d . . . . .
H00N H 0.533400 0.307276 0.141799 0.050 Uiso 1 1 calc R U . . .
C00L C 0.5934(4) 0.1626(9) 0.2541(5) 0.0407(15) Uani 1 1 d . . . . .
H00O H 0.554186 0.082720 0.248850 0.049 Uiso 1 1 calc R U . . .
C00M C 0.6227(4) 0.6553(9) 0.8396(4) 0.0375(14) Uani 1 1 d . . . . .
C00N C 0.5578(4) 0.6971(9) 0.8528(5) 0.0429(16) Uani 1 1 d . . . . .
H00P H 0.515638 0.621479 0.829334 0.052 Uiso 1 1 calc R U . . .
C00O C 0.6969(5) 0.3888(11) 0.8233(6) 0.063(2) Uani 1 1 d . . . . .
H00Q H 0.691947 0.278615 0.789427 0.094 Uiso 1 1 calc R U . . .
H00R H 0.707942 0.362415 0.887585 0.094 Uiso 1 1 calc R U . . .
H00S H 0.737686 0.458896 0.818289 0.094 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
I001 Cu04 2.6321(9) . ?
I001 Cu05 2.7953(9) 2_656 ?
I001 Cu05 2.6576(9) . ?
I002 Cu04 2.7268(9) . ?
I002 Cu04 2.7284(9) 2_656 ?
I002 Cu05 2.6458(9) . ?
Br03 C00C 1.914(7) . ?
Cu04 Cu04 2.8424(16) 2_656 ?
Cu04 Cu05 2.5796(11) . ?
Cu04 Cu05 2.6563(12) 2_656 ?
Cu04 N007 2.062(5) . ?
Cu05 Cu05 2.7469(16) 2_656 ?
Cu05 N008 2.051(5) . ?
Br06 C00I 1.899(7) . ?
N007 H00A 0.8800 . ?
N007 H00B 0.8801 . ?
N007 C00F 1.485(8) . ?
N008 H00C 0.9100 . ?
N008 H00D 0.9100 . ?
N008 C00E 1.491(8) . ?
C009 H009 0.9500 . ?
C009 C00B 1.391(10) . ?
C009 C00C 1.369(9) . ?
C00A C00B 1.381(9) . ?
C00A C00F 1.527(9) . ?
C00A C00L 1.397(10) . ?
C00B H00E 0.9500 . ?
C00C C00K 1.382(10) . ?
C00D H00F 0.9500 . ?
C00D C00J 1.383(9) . ?
C00D C00M 1.379(9) . ?
C00E H00G 1.0000 . ?
C00E C00M 1.530(9) . ?
C00E C00O 1.524(10) . ?
C00F H00H 1.0000 . ?
C00F C00H 1.508(9) . ?
C00G H00I 0.9500 . ?
C00G C00I 1.381(10) . ?
C00G C00N 1.386(10) . ?
C00H H00J 0.9800 . ?
C00H H00K 0.9800 . ?
C00H H00L 0.9800 . ?
C00I C00J 1.381(10) . ?
C00J H00M 0.9500 . ?
C00K H00N 0.9500 . ?
C00K C00L 1.380(10) . ?
C00L H00O 0.9500 . ?
C00M C00N 1.386(10) . ?
C00N H00P 0.9500 . ?
C00O H00Q 0.9800 . ?
C00O H00R 0.9800 . ?
C00O H00S 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu04 I001 Cu05 58.37(3) . . ?
Cu04 I001 Cu05 58.51(3) . 2_656 ?
Cu05 I001 Cu05 60.43(3) . 2_656 ?
Cu04 I002 Cu04 62.80(3) . 2_656 ?
Cu05 I002 Cu04 59.22(3) . 2_656 ?
Cu05 I002 Cu04 57.37(3) . . ?
I001 Cu04 I002 116.37(3) . 2_656 ?
I001 Cu04 I002 115.48(3) . . ?
I001 Cu04 Cu04 107.655(19) . 2_656 ?
I001 Cu04 Cu05 63.82(3) . 2_656 ?
I002 Cu04 I002 106.58(3) . 2_656 ?
I002 Cu04 Cu04 58.63(3) . 2_656 ?
I002 Cu04 Cu04 58.57(3) 2_656 2_656 ?
Cu05 Cu04 I001 61.31(3) . . ?
Cu05 Cu04 I002 59.74(3) . . ?
Cu05 Cu04 I002 58.84(3) 2_656 2_656 ?
Cu05 Cu04 I002 108.13(3) 2_656 . ?
Cu05 Cu04 I002 110.37(3) . 2_656 ?
Cu05 Cu04 Cu04 55.83(3) 2_656 2_656 ?
Cu05 Cu04 Cu04 58.43(3) . 2_656 ?
Cu05 Cu04 Cu05 63.27(4) . 2_656 ?
N007 Cu04 I001 115.69(16) . . ?
N007 Cu04 I002 103.95(17) . . ?
N007 Cu04 I002 96.46(17) . 2_656 ?
N007 Cu04 Cu04 136.41(15) . 2_656 ?
N007 Cu04 Cu05 143.88(18) . 2_656 ?
N007 Cu04 Cu05 151.40(18) . . ?
I001 Cu05 I001 108.97(3) . 2_656 ?
I001 Cu05 Cu05 62.27(3) . 2_656 ?
I002 Cu05 I001 117.42(3) . . ?
I002 Cu05 I001 113.66(3) . 2_656 ?
I002 Cu05 Cu04 61.94(3) . 2_656 ?
I002 Cu05 Cu05 107.837(19) . 2_656 ?
Cu04 Cu05 I001 57.67(2) 2_656 2_656 ?
Cu04 Cu05 I001 112.61(3) 2_656 . ?
Cu04 Cu05 I001 60.32(3) . . ?
Cu04 Cu05 I001 110.61(3) . 2_656 ?
Cu04 Cu05 I002 62.89(3) . . ?
Cu04 Cu05 Cu04 65.74(4) . 2_656 ?
Cu04 Cu05 Cu05 57.01(3) 2_656 2_656 ?
Cu04 Cu05 Cu05 59.73(3) . 2_656 ?
Cu05 Cu05 I001 57.30(3) 2_656 2_656 ?
N008 Cu05 I001 104.98(16) . . ?
N008 Cu05 I001 97.49(16) . 2_656 ?
N008 Cu05 I002 112.20(16) . . ?
N008 Cu05 Cu04 139.85(16) . 2_656 ?
N008 Cu05 Cu04 151.12(16) . . ?
N008 Cu05 Cu05 138.97(16) . 2_656 ?
Cu04 N007 H00A 103.8 . . ?
Cu04 N007 H00B 103.8 . . ?
H00A N007 H00B 120.0 . . ?
C00F N007 Cu04 123.4(4) . . ?
C00F N007 H00A 103.7 . . ?
C00F N007 H00B 103.6 . . ?
Cu05 N008 H00C 107.5 . . ?
Cu05 N008 H00D 107.5 . . ?
H00C N008 H00D 107.0 . . ?
C00E N008 Cu05 119.2(4) . . ?
C00E N008 H00C 107.5 . . ?
C00E N008 H00D 107.5 . . ?
C00B C009 H009 120.5 . . ?
C00C C009 H009 120.5 . . ?
C00C C009 C00B 119.0(6) . . ?
C00B C00A C00F 119.5(6) . . ?
C00B C00A C00L 118.4(6) . . ?
C00L C00A C00F 122.0(6) . . ?
C009 C00B H00E 119.6 . . ?
C00A C00B C009 120.8(6) . . ?
C00A C00B H00E 119.6 . . ?
C009 C00C Br03 119.2(5) . . ?
C009 C00C C00K 122.1(6) . . ?
C00K C00C Br03 118.7(5) . . ?
C00J C00D H00F 119.1 . . ?
C00M C00D H00F 119.1 . . ?
C00M C00D C00J 121.8(6) . . ?
N008 C00E H00G 107.9 . . ?
N008 C00E C00M 110.5(5) . . ?
N008 C00E C00O 109.1(6) . . ?
C00M C00E H00G 107.9 . . ?
C00O C00E H00G 107.9 . . ?
C00O C00E C00M 113.4(6) . . ?
N007 C00F C00A 111.1(5) . . ?
N007 C00F H00H 107.8 . . ?
N007 C00F C00H 110.7(5) . . ?
C00A C00F H00H 107.8 . . ?
C00H C00F C00A 111.5(5) . . ?
C00H C00F H00H 107.8 . . ?
C00I C00G H00I 120.5 . . ?
C00I C00G C00N 119.0(6) . . ?
C00N C00G H00I 120.5 . . ?
C00F C00H H00J 109.5 . . ?
C00F C00H H00K 109.5 . . ?
C00F C00H H00L 109.5 . . ?
H00J C00H H00K 109.5 . . ?
H00J C00H H00L 109.5 . . ?
H00K C00H H00L 109.5 . . ?
C00G C00I Br06 119.9(5) . . ?
C00G C00I C00J 121.4(7) . . ?
C00J C00I Br06 118.7(6) . . ?
C00D C00J H00M 120.8 . . ?
C00I C00J C00D 118.3(7) . . ?
C00I C00J H00M 120.8 . . ?
C00C C00K H00N 121.0 . . ?
C00L C00K C00C 118.1(6) . . ?
C00L C00K H00N 121.0 . . ?
C00A C00L H00O 119.2 . . ?
C00K C00L C00A 121.6(6) . . ?
C00K C00L H00O 119.2 . . ?
C00D C00M C00E 121.9(6) . . ?
C00D C00M C00N 118.7(6) . . ?
C00N C00M C00E 119.3(6) . . ?
C00G C00N C00M 120.8(7) . . ?
C00G C00N H00P 119.6 . . ?
C00M C00N H00P 119.6 . . ?
C00E C00O H00Q 109.5 . . ?
C00E C00O H00R 109.5 . . ?
C00E C00O H00S 109.5 . . ?
H00Q C00O H00R 109.5 . . ?
H00Q C00O H00S 109.5 . . ?
H00R C00O H00S 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br03 C00C C00K C00L 177.8(5) . . . . ?
Cu04 N007 C00F C00A -56.9(7) . . . . ?
Cu04 N007 C00F C00H 178.6(5) . . . . ?
Cu05 N008 C00E C00M -148.5(4) . . . . ?
Cu05 N008 C00E C00O 86.2(6) . . . . ?
Br06 C00I C00J C00D -179.7(5) . . . . ?
N008 C00E C00M C00D -78.2(8) . . . . ?
N008 C00E C00M C00N 97.4(7) . . . . ?
C009 C00C C00K C00L -0.7(10) . . . . ?
C00B C009 C00C Br03 -178.7(5) . . . . ?
C00B C009 C00C C00K -0.2(10) . . . . ?
C00B C00A C00F N007 144.8(6) . . . . ?
C00B C00A C00F C00H -91.2(7) . . . . ?
C00B C00A C00L C00K 0.4(10) . . . . ?
C00C C009 C00B C00A 1.2(10) . . . . ?
C00C C00K C00L C00A 0.6(10) . . . . ?
C00D C00M C00N C00G -1.6(11) . . . . ?
C00E C00M C00N C00G -177.4(6) . . . . ?
C00F C00A C00B C009 177.3(5) . . . . ?
C00F C00A C00L C00K -178.2(6) . . . . ?
C00G C00I C00J C00D 1.1(11) . . . . ?
C00I C00G C00N C00M 1.5(11) . . . . ?
C00J C00D C00M C00E 177.1(6) . . . . ?
C00J C00D C00M C00N 1.4(10) . . . . ?
C00L C00A C00B C009 -1.3(10) . . . . ?
C00L C00A C00F N007 -36.7(8) . . . . ?
C00L C00A C00F C00H 87.3(8) . . . . ?
C00M C00D C00J C00I -1.2(10) . . . . ?
C00N C00G C00I Br06 179.5(6) . . . . ?
C00N C00G C00I C00J -1.3(11) . . . . ?
C00O C00E C00M C00D 44.6(9) . . . . ?
C00O C00E C00M C00N -139.7(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.978(13)
2 0.022(13)

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

data_mo_0510_2_0m
_database_code_depnum_ccdc_archive 'CCDC 2374453'
loop_
_audit_author_name
_audit_author_address
'yanjing Qin'
;Guangxi University
China
;
_audit_update_record             
;
2024-07-30 deposited with the CCDC.	2025-03-09 downloaded from the CCDC.
;
_audit_creation_date             2024-05-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        S-(ClC8H10N)4Cu4I4
_chemical_formula_moiety         '0.25(C32 H40 Cl4 Cu4 I4 N4)'
_chemical_formula_sum            'C8 H10 Cl Cu I N'
_chemical_formula_weight         346.06
_chemical_absolute_configuration ad
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   31.1399(9)
_cell_length_b                   7.5678(2)
_cell_length_c                   18.1474(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.0590(10)
_cell_angle_gamma                90
_cell_volume                     4182.3(2)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9915
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      26.32
_cell_measurement_theta_min      2.77
_shelx_estimated_absorpt_T_max   0.622
_shelx_estimated_absorpt_T_min   0.420
_exptl_absorpt_coefficient_mu    5.243
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1031 before and 0.0611 after correction.
The Ratio of minimum to maximum transmission is 0.3406.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.198
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            41453
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.421
_diffrn_reflns_theta_min         1.936
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.854
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                7757
_reflns_number_total             8552
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.921
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details 
;
 Flack x determined using 3231 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.010(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         8552
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0340
_refine_ls_restrained_S_all      1.138
_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)+(0.0309P)²+5.0181P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0758
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00H(H00M), C00R(H00R), C01A(H01D), C2(H2)
2.b Secondary CH2 refined with riding coordinates:
 N00D(H00H,H00I), N00F(H00J,H00K), N00G(H00A,H00B), N00N(H00C,H00D)
2.c Aromatic/amide H refined with riding coordinates:
 C00L(H00L), C00M(H00N), C00Q(H00Q), C00U(H00U), C00V(H00V), C00W(H00W),
 C00Y(H00Y), C012(H012), C014(H014), C01B(H01I), C01C(H01J), C01G(H01G),
 C01H(H01K), C01J(H01L), C1(H1), C3(H3)
2.d Idealised Me refined as rotating group:
 C00O(H00E,H00F,H00G), C00T(H00O,H00P,H00S), C011(H01A,H01B,H01C), C018(H01E,
 H01F,H01H)
;
_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
I001 I 0.56837(2) 0.84641(7) 0.48642(3) 0.03382(15) Uani 1 1 d . . . . .
I002 I 0.49173(2) 0.83250(7) 0.87457(3) 0.03739(17) Uani 1 1 d . . . . .
I003 I 0.51312(2) 1.28614(8) 0.62405(4) 0.03823(16) Uani 1 1 d . . . . .
I004 I 0.56682(2) 1.29054(8) 0.99195(3) 0.03467(15) Uani 1 1 d . . . . .
Cu1 Cu 0.51050(4) 0.94704(18) 0.57992(7) 0.0404(3) Uani 1 1 d . . . . .
Cu Cu 0.54505(4) 0.94995(18) 0.99281(7) 0.0410(3) Uani 1 1 d . . . . .
Cu2 Cu 0.54479(4) 1.17637(17) 0.50249(8) 0.0404(3) Uani 1 1 d . . . . .
Cu08 Cu 0.48664(4) 1.17060(18) 0.92060(7) 0.0374(3) Uani 1 1 d . . . . .
Cl09 Cl 0.75242(8) 0.7473(3) 0.64941(13) 0.0465(6) Uani 1 1 d . . . . .
Cl0A Cl 0.69660(8) 0.2000(3) 0.83220(14) 0.0465(6) Uani 1 1 d . . . . .
Cl0B Cl 0.30144(9) 0.7538(3) 0.68307(13) 0.0474(6) Uani 1 1 d . . . . .
Cl0C Cl 0.76686(8) 0.2207(3) 1.15206(13) 0.0461(6) Uani 1 1 d . . . . .
N00D N 0.4707(2) 1.3168(13) 0.8228(4) 0.038(2) Uani 1 1 d . . . . .
H00H H 0.485857 1.420205 0.830468 0.046 Uiso 1 1 calc R U . . .
H00I H 0.480476 1.257049 0.786090 0.046 Uiso 1 1 calc R U . . .
C00E C 0.6616(3) 1.1673(11) 0.5247(5) 0.0310(19) Uani 1 1 d . . . . .
N00F N 0.5983(2) 0.7972(12) 1.0387(4) 0.0387(18) Uani 1 1 d . . . . .
H00J H 0.611524 0.850492 1.082522 0.046 Uiso 1 1 calc R U . . .
H00K H 0.587544 0.692528 1.051566 0.046 Uiso 1 1 calc R U . . .
N00G N 0.5950(2) 1.3558(11) 0.5121(4) 0.0366(18) Uani 1 1 d . . . . .
H00A H 0.583415 1.457460 0.489617 0.044 Uiso 1 1 calc R U . . .
H00B H 0.604335 1.380016 0.562036 0.044 Uiso 1 1 calc R U . . .
C00H C 0.4240(3) 1.3600(12) 0.7939(5) 0.035(2) Uani 1 1 d . . . . .
H00M H 0.412909 1.417815 0.835897 0.042 Uiso 1 1 calc R U . . .
C00L C 0.5978(3) 0.5457(12) 0.7859(5) 0.0342(19) Uani 1 1 d . . . . .
H00L H 0.572008 0.572305 0.804098 0.041 Uiso 1 1 calc R U . . .
C00M C 0.3318(3) 1.0223(13) 0.7780(5) 0.040(2) Uani 1 1 d . . . . .
H00N H 0.307085 1.000688 0.799751 0.048 Uiso 1 1 calc R U . . .
N00N N 0.5367(2) 0.7888(12) 0.6699(4) 0.0354(17) Uani 1 1 d . . . . .
H00C H 0.521650 0.807561 0.707131 0.043 Uiso 1 1 calc R U . . .
H00D H 0.532588 0.673817 0.655361 0.043 Uiso 1 1 calc R U . . .
C00O C 0.5908(4) 0.9552(14) 0.7639(6) 0.051(3) Uani 1 1 d . . . . .
H00E H 0.576623 0.913873 0.804095 0.076 Uiso 1 1 calc R U . . .
H00F H 0.577577 1.067227 0.743739 0.076 Uiso 1 1 calc R U . . .
H00G H 0.622258 0.972662 0.784245 0.076 Uiso 1 1 calc R U . . .
C00Q C 0.3754(3) 0.9446(11) 0.6884(4) 0.0343(19) Uani 1 1 d . . . . .
H00Q H 0.380640 0.869624 0.649247 0.041 Uiso 1 1 calc R U . . .
C00R C 0.6338(3) 0.7532(12) 0.9983(5) 0.032(2) Uani 1 1 d . . . . .
H00R H 0.619936 0.705369 0.947563 0.039 Uiso 1 1 calc R U . . .
C00T C 0.4169(4) 1.4920(12) 0.7275(6) 0.048(3) Uani 1 1 d . . . . .
H00O H 0.428912 1.442310 0.686226 0.072 Uiso 1 1 calc R U . . .
H00P H 0.431825 1.603330 0.744225 0.072 Uiso 1 1 calc R U . . .
H00S H 0.385374 1.513922 0.709951 0.072 Uiso 1 1 calc R U . . .
C00U C 0.6645(3) 1.1330(12) 0.6013(5) 0.038(2) Uani 1 1 d . . . . .
H00U H 0.646771 1.199385 0.627950 0.045 Uiso 1 1 calc R U . . .
C00V C 0.6871(3) 0.5079(11) 0.9969(5) 0.036(2) Uani 1 1 d . . . . .
H00V H 0.680145 0.517647 0.943513 0.043 Uiso 1 1 calc R U . . .
C00W C 0.4037(3) 1.0829(12) 0.7138(5) 0.034(2) Uani 1 1 d . . . . .
H00W H 0.428528 1.101999 0.692099 0.041 Uiso 1 1 calc R U . . .
C00X C 0.3396(3) 0.9167(13) 0.7203(5) 0.040(2) Uani 1 1 d . . . . .
C00Y C 0.6725(3) 0.4635(12) 0.7320(5) 0.0361(19) Uani 1 1 d . . . . .
H00Y H 0.698115 0.435346 0.713691 0.043 Uiso 1 1 calc R U . . .
C011 C 0.6632(3) 1.4796(13) 0.4797(7) 0.050(3) Uani 1 1 d . . . . .
H01A H 0.674234 1.521752 0.531190 0.075 Uiso 1 1 calc R U . . .
H01B H 0.645406 1.572165 0.450184 0.075 Uiso 1 1 calc R U . . .
H01C H 0.688015 1.450307 0.456418 0.075 Uiso 1 1 calc R U . . .
C012 C 0.7155(3) 0.9358(12) 0.5246(5) 0.0351(19) Uani 1 1 d . . . . .
H012 H 0.733079 0.866737 0.498674 0.042 Uiso 1 1 calc R U . . .
C013 C 0.6608(3) 0.3663(12) 0.7889(5) 0.0363(19) Uani 1 1 d . . . . .
C014 C 0.6921(3) 1.0071(12) 0.6391(5) 0.0346(19) Uani 1 1 d . . . . .
H014 H 0.693835 0.988201 0.691418 0.042 Uiso 1 1 calc R U . . .
C015 C 0.7169(3) 0.9091(12) 0.6010(5) 0.035(2) Uani 1 1 d . . . . .
C016 C 0.6094(3) 0.6498(11) 0.7295(4) 0.0321(19) Uani 1 1 d . . . . .
C018 C 0.6581(4) 0.9268(14) 0.9870(7) 0.057(3) Uani 1 1 d . . . . .
H01E H 0.636591 1.016564 0.964581 0.085 Uiso 1 1 calc R U . . .
H01F H 0.678373 0.904654 0.953431 0.085 Uiso 1 1 calc R U . . .
H01H H 0.674553 0.968877 1.035836 0.085 Uiso 1 1 calc R U . . .
C01A C 0.6347(3) 1.3133(12) 0.4815(5) 0.033(2) Uani 1 1 d . . . . .
H01D H 0.624474 1.271951 0.428412 0.040 Uiso 1 1 calc R U . . .
C01B C 0.6775(3) 0.6037(11) 1.1163(5) 0.0338(19) Uani 1 1 d . . . . .
H01I H 0.664009 0.680661 1.146038 0.041 Uiso 1 1 calc R U . . .
C01C C 0.7178(3) 0.3838(12) 1.0298(5) 0.038(2) Uani 1 1 d . . . . .
H01J H 0.731303 0.307291 0.999955 0.046 Uiso 1 1 calc R U . . .
C01G C 0.6880(3) 1.0646(12) 0.4875(5) 0.0344(19) Uani 1 1 d . . . . .
H01G H 0.686833 1.084307 0.435453 0.041 Uiso 1 1 calc R U . . .
C01H C 0.3601(3) 1.1592(12) 0.8038(5) 0.037(2) Uani 1 1 d . . . . .
H01K H 0.355004 1.230374 0.844267 0.045 Uiso 1 1 calc R U . . .
C01J C 0.7075(3) 0.4824(12) 1.1514(5) 0.0354(19) Uani 1 1 d . . . . .
H01L H 0.714177 0.472046 1.204787 0.043 Uiso 1 1 calc R U . . .
C01L C 0.3961(3) 1.1952(12) 0.7713(5) 0.035(2) Uani 1 1 d . . . . .
C01M C 0.7281(3) 0.3747(12) 1.1072(5) 0.0333(19) Uani 1 1 d . . . . .
C C 0.6664(3) 0.6170(11) 1.0386(5) 0.0299(18) Uani 1 1 d . . . . .
C1 C 0.6460(3) 0.6024(12) 0.7024(5) 0.037(2) Uani 1 1 d . . . . .
H1 H 0.653080 0.667899 0.661894 0.045 Uiso 1 1 calc R U . . .
C2 C 0.5847(3) 0.8183(13) 0.7013(5) 0.038(2) Uani 1 1 d . . . . .
H2 H 0.597939 0.867033 0.659896 0.046 Uiso 1 1 calc R U . . .
C3 C 0.6239(3) 0.4038(12) 0.8153(5) 0.037(2) Uani 1 1 d . . . . .
H3 H 0.616147 0.332857 0.853743 0.045 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
I001 Cu1 2.6127(13) 2_656 ?
I001 Cu1 2.8254(15) . ?
I001 Cu2 2.6361(14) . ?
I002 Cu 2.5812(14) . ?
I002 Cu 3.0077(15) 2_657 ?
I002 Cu08 2.7064(15) . ?
I003 Cu1 2.6845(16) . ?
I003 Cu2 2.7358(14) 2_656 ?
I003 Cu2 2.7272(15) . ?
I004 Cu 2.6660(15) . ?
I004 Cu08 2.7173(14) . ?
I004 Cu08 2.6867(14) 2_657 ?
Cu1 Cu1 2.837(2) 2_656 ?
Cu1 Cu2 2.5987(18) . ?
Cu1 Cu2 2.6716(17) 2_656 ?
Cu1 N00N 2.051(8) . ?
Cu Cu 2.872(3) 2_657 ?
Cu Cu08 2.6230(18) 2_657 ?
Cu Cu08 2.6111(17) . ?
Cu N00F 2.050(8) . ?
Cu2 Cu2 2.772(2) 2_656 ?
Cu2 N00G 2.051(8) . ?
Cu08 Cu08 2.828(2) 2_657 ?
Cu08 N00D 2.062(8) . ?
Cl09 C015 1.757(9) . ?
Cl0A C013 1.754(9) . ?
Cl0B C00X 1.748(10) . ?
Cl0C C01M 1.752(9) . ?
N00D H00H 0.9100 . ?
N00D H00I 0.9100 . ?
N00D C00H 1.476(11) . ?
C00E C00U 1.399(12) . ?
C00E C01A 1.503(12) . ?
C00E C01G 1.402(12) . ?
N00F H00J 0.9100 . ?
N00F H00K 0.9100 . ?
N00F C00R 1.485(11) . ?
N00G H00A 0.9100 . ?
N00G H00B 0.9100 . ?
N00G C01A 1.493(11) . ?
C00H H00M 1.0000 . ?
C00H C00T 1.545(12) . ?
C00H C01L 1.526(13) . ?
C00L H00L 0.9500 . ?
C00L C016 1.398(12) . ?
C00L C3 1.385(13) . ?
C00M H00N 0.9500 . ?
C00M C00X 1.378(13) . ?
C00M C01H 1.377(13) . ?
N00N H00C 0.9100 . ?
N00N H00D 0.9100 . ?
N00N C2 1.502(11) . ?
C00O H00E 0.9800 . ?
C00O H00F 0.9800 . ?
C00O H00G 0.9800 . ?
C00O C2 1.519(14) . ?
C00Q H00Q 0.9500 . ?
C00Q C00W 1.383(13) . ?
C00Q C00X 1.375(13) . ?
C00R H00R 1.0000 . ?
C00R C018 1.550(14) . ?
C00R C 1.523(12) . ?
C00T H00O 0.9800 . ?
C00T H00P 0.9800 . ?
C00T H00S 0.9800 . ?
C00U H00U 0.9500 . ?
C00U C014 1.367(12) . ?
C00V H00V 0.9500 . ?
C00V C01C 1.383(12) . ?
C00V C 1.369(12) . ?
C00W H00W 0.9500 . ?
C00W C01L 1.403(12) . ?
C00Y H00Y 0.9500 . ?
C00Y C013 1.378(13) . ?
C00Y C1 1.375(13) . ?
C011 H01A 0.9800 . ?
C011 H01B 0.9800 . ?
C011 H01C 0.9800 . ?
C011 C01A 1.544(12) . ?
C012 H012 0.9500 . ?
C012 C015 1.393(12) . ?
C012 C01G 1.377(13) . ?
C013 C3 1.364(13) . ?
C014 H014 0.9500 . ?
C014 C015 1.360(12) . ?
C016 C1 1.381(13) . ?
C016 C2 1.521(13) . ?
C018 H01E 0.9800 . ?
C018 H01F 0.9800 . ?
C018 H01H 0.9800 . ?
C01A H01D 1.0000 . ?
C01B H01I 0.9500 . ?
C01B C01J 1.368(12) . ?
C01B C 1.384(11) . ?
C01C H01J 0.9500 . ?
C01C C01M 1.375(12) . ?
C01G H01G 0.9500 . ?
C01H H01K 0.9500 . ?
C01H C01L 1.399(13) . ?
C01J H01L 0.9500 . ?
C01J C01M 1.390(12) . ?
C1 H1 0.9500 . ?
C2 H2 1.0000 . ?
C3 H3 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I001 Cu1 62.75(5) 2_656 . ?
Cu1 I001 Cu2 61.19(4) 2_656 . ?
Cu2 I001 Cu1 56.70(4) . . ?
Cu I002 Cu 61.28(5) . 2_657 ?
Cu I002 Cu08 59.13(4) . . ?
Cu08 I002 Cu 54.34(4) . 2_657 ?
Cu1 I003 Cu2 59.05(4) . 2_656 ?
Cu1 I003 Cu2 57.39(4) . . ?
Cu2 I003 Cu2 60.98(5) . 2_656 ?
Cu I004 Cu08 58.02(4) . . ?
Cu I004 Cu08 58.68(4) . 2_657 ?
Cu08 I004 Cu08 63.10(5) 2_657 . ?
I001 Cu1 I001 107.50(5) 2_656 . ?
I001 Cu1 I003 112.53(5) 2_656 . ?
I001 Cu1 Cu1 62.29(4) 2_656 2_656 ?
I001 Cu1 Cu1 54.96(4) . 2_656 ?
I001 Cu1 Cu2 59.84(4) 2_656 2_656 ?
I003 Cu1 I001 116.96(5) . . ?
I003 Cu1 Cu1 106.92(3) . 2_656 ?
Cu2 Cu1 I001 104.85(5) 2_656 . ?
Cu2 Cu1 I001 113.47(5) . 2_656 ?
Cu2 Cu1 I001 57.98(4) . . ?
Cu2 Cu1 I003 62.13(4) . . ?
Cu2 Cu1 I003 61.43(4) 2_656 . ?
Cu2 Cu1 Cu1 56.20(4) 2_656 2_656 ?
Cu2 Cu1 Cu1 58.68(5) . 2_656 ?
Cu2 Cu1 Cu2 63.45(6) . 2_656 ?
N00N Cu1 I001 97.1(2) . . ?
N00N Cu1 I001 112.0(2) . 2_656 ?
N00N Cu1 I003 109.8(3) . . ?
N00N Cu1 Cu1 141.4(2) . 2_656 ?
N00N Cu1 Cu2 132.9(2) . . ?
N00N Cu1 Cu2 158.0(2) . 2_656 ?
I002 Cu I002 106.08(5) . 2_657 ?
I002 Cu I004 116.63(5) . . ?
I002 Cu Cu 66.70(4) . 2_657 ?
I002 Cu Cu08 62.83(4) . . ?
I002 Cu Cu08 117.38(5) . 2_657 ?
I004 Cu I002 115.48(5) . 2_657 ?
I004 Cu Cu 104.77(3) . 2_657 ?
Cu Cu I002 52.02(4) 2_657 2_657 ?
Cu08 Cu I002 104.40(5) . 2_657 ?
Cu08 Cu I002 56.96(4) 2_657 2_657 ?
Cu08 Cu I004 61.97(4) . . ?
Cu08 Cu I004 61.05(4) 2_657 . ?
Cu08 Cu Cu 56.92(4) . 2_657 ?
Cu08 Cu Cu 56.52(5) 2_657 2_657 ?
Cu08 Cu Cu08 65.40(6) . 2_657 ?
N00F Cu I002 118.0(2) . . ?
N00F Cu I002 85.4(2) . 2_657 ?
N00F Cu I004 111.2(2) . . ?
N00F Cu Cu 133.3(2) . 2_657 ?
N00F Cu Cu08 169.7(2) . . ?
N00F Cu Cu08 119.3(2) . 2_657 ?
I001 Cu2 I003 110.17(5) . 2_656 ?
I001 Cu2 I003 122.29(5) . . ?
I001 Cu2 Cu1 58.97(4) . 2_656 ?
I001 Cu2 Cu2 107.34(3) . 2_656 ?
I003 Cu2 I003 107.46(5) . 2_656 ?
I003 Cu2 Cu2 59.35(5) 2_656 2_656 ?
I003 Cu2 Cu2 59.66(5) . 2_656 ?
Cu1 Cu2 I001 65.33(4) . . ?
Cu1 Cu2 I003 112.55(5) . 2_656 ?
Cu1 Cu2 I003 60.48(4) . . ?
Cu1 Cu2 I003 110.55(5) 2_656 . ?
Cu1 Cu2 I003 59.51(4) 2_656 2_656 ?
Cu1 Cu2 Cu1 65.12(6) . 2_656 ?
Cu1 Cu2 Cu2 56.99(4) 2_656 2_656 ?
Cu1 Cu2 Cu2 59.56(5) . 2_656 ?
N00G Cu2 I001 114.3(2) . . ?
N00G Cu2 I003 103.2(2) . 2_656 ?
N00G Cu2 I003 97.3(2) . . ?
N00G Cu2 Cu1 150.3(2) . 2_656 ?
N00G Cu2 Cu1 142.0(2) . . ?
N00G Cu2 Cu2 138.3(2) . 2_656 ?
I002 Cu08 I004 110.84(5) . . ?
I002 Cu08 Cu08 106.91(3) . 2_657 ?
I004 Cu08 I002 125.81(5) 2_657 . ?
I004 Cu08 I004 103.11(5) 2_657 . ?
I004 Cu08 Cu08 57.92(4) . 2_657 ?
I004 Cu08 Cu08 58.98(4) 2_657 2_657 ?
Cu Cu08 I002 58.05(4) . . ?
Cu Cu08 I002 68.70(5) 2_657 . ?
Cu Cu08 I004 110.52(5) 2_657 . ?
Cu Cu08 I004 60.01(4) . . ?
Cu Cu08 I004 111.86(5) . 2_657 ?
Cu Cu08 I004 60.26(4) 2_657 2_657 ?
Cu Cu08 Cu 66.55(6) . 2_657 ?
Cu Cu08 Cu08 57.10(4) 2_657 2_657 ?
Cu Cu08 Cu08 57.50(4) . 2_657 ?
N00D Cu08 I002 105.1(3) . . ?
N00D Cu08 I004 105.3(2) . . ?
N00D Cu08 I004 105.0(2) . 2_657 ?
N00D Cu08 Cu 142.4(2) . . ?
N00D Cu08 Cu 143.5(2) . 2_657 ?
N00D Cu08 Cu08 147.5(3) . 2_657 ?
Cu08 N00D H00H 107.8 . . ?
Cu08 N00D H00I 107.8 . . ?
H00H N00D H00I 107.2 . . ?
C00H N00D Cu08 117.9(6) . . ?
C00H N00D H00H 107.8 . . ?
C00H N00D H00I 107.8 . . ?
C00U C00E C01A 124.6(8) . . ?
C00U C00E C01G 116.9(8) . . ?
C01G C00E C01A 118.4(8) . . ?
Cu N00F H00J 106.5 . . ?
Cu N00F H00K 106.5 . . ?
H00J N00F H00K 106.5 . . ?
C00R N00F Cu 123.3(6) . . ?
C00R N00F H00J 106.5 . . ?
C00R N00F H00K 106.5 . . ?
Cu2 N00G H00A 107.3 . . ?
Cu2 N00G H00B 107.3 . . ?
H00A N00G H00B 106.9 . . ?
C01A N00G Cu2 120.1(6) . . ?
C01A N00G H00A 107.3 . . ?
C01A N00G H00B 107.3 . . ?
N00D C00H H00M 107.2 . . ?
N00D C00H C00T 113.0(8) . . ?
N00D C00H C01L 112.2(8) . . ?
C00T C00H H00M 107.2 . . ?
C01L C00H H00M 107.2 . . ?
C01L C00H C00T 109.8(7) . . ?
C016 C00L H00L 120.1 . . ?
C3 C00L H00L 120.1 . . ?
C3 C00L C016 119.9(9) . . ?
C00X C00M H00N 120.2 . . ?
C00X C00M C01H 119.5(9) . . ?
C01H C00M H00N 120.2 . . ?
Cu1 N00N H00C 108.7 . . ?
Cu1 N00N H00D 108.7 . . ?
H00C N00N H00D 107.6 . . ?
C2 N00N Cu1 114.4(6) . . ?
C2 N00N H00C 108.7 . . ?
C2 N00N H00D 108.7 . . ?
H00E C00O H00F 109.5 . . ?
H00E C00O H00G 109.5 . . ?
H00F C00O H00G 109.5 . . ?
C2 C00O H00E 109.5 . . ?
C2 C00O H00F 109.5 . . ?
C2 C00O H00G 109.5 . . ?
C00W C00Q H00Q 120.3 . . ?
C00X C00Q H00Q 120.3 . . ?
C00X C00Q C00W 119.4(8) . . ?
N00F C00R H00R 108.2 . . ?
N00F C00R C018 108.0(8) . . ?
N00F C00R C 113.9(7) . . ?
C018 C00R H00R 108.2 . . ?
C C00R H00R 108.2 . . ?
C C00R C018 110.0(8) . . ?
C00H C00T H00O 109.5 . . ?
C00H C00T H00P 109.5 . . ?
C00H C00T H00S 109.5 . . ?
H00O C00T H00P 109.5 . . ?
H00O C00T H00S 109.5 . . ?
H00P C00T H00S 109.5 . . ?
C00E C00U H00U 118.9 . . ?
C014 C00U C00E 122.1(9) . . ?
C014 C00U H00U 118.9 . . ?
C01C C00V H00V 118.9 . . ?
C C00V H00V 118.9 . . ?
C C00V C01C 122.2(8) . . ?
C00Q C00W H00W 119.6 . . ?
C00Q C00W C01L 120.8(9) . . ?
C01L C00W H00W 119.6 . . ?
C00M C00X Cl0B 119.3(8) . . ?
C00Q C00X Cl0B 119.4(7) . . ?
C00Q C00X C00M 121.2(9) . . ?
C013 C00Y H00Y 121.0 . . ?
C1 C00Y H00Y 121.0 . . ?
C1 C00Y C013 118.0(9) . . ?
H01A C011 H01B 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?
C01A C011 H01A 109.5 . . ?
C01A C011 H01B 109.5 . . ?
C01A C011 H01C 109.5 . . ?
C015 C012 H012 120.8 . . ?
C01G C012 H012 120.8 . . ?
C01G C012 C015 118.4(8) . . ?
C00Y C013 Cl0A 118.4(7) . . ?
C3 C013 Cl0A 119.7(7) . . ?
C3 C013 C00Y 121.8(9) . . ?
C00U C014 H014 120.4 . . ?
C015 C014 C00U 119.3(8) . . ?
C015 C014 H014 120.4 . . ?
C012 C015 Cl09 119.0(7) . . ?
C014 C015 Cl09 119.4(7) . . ?
C014 C015 C012 121.6(8) . . ?
C00L C016 C2 122.0(8) . . ?
C1 C016 C00L 118.3(8) . . ?
C1 C016 C2 119.6(8) . . ?
C00R C018 H01E 109.5 . . ?
C00R C018 H01F 109.5 . . ?
C00R C018 H01H 109.5 . . ?
H01E C018 H01F 109.5 . . ?
H01E C018 H01H 109.5 . . ?
H01F C018 H01H 109.5 . . ?
C00E C01A C011 110.5(7) . . ?
C00E C01A H01D 107.7 . . ?
N00G C01A C00E 112.2(7) . . ?
N00G C01A C011 110.9(8) . . ?
N00G C01A H01D 107.7 . . ?
C011 C01A H01D 107.7 . . ?
C01J C01B H01I 119.2 . . ?
C01J C01B C 121.6(8) . . ?
C C01B H01I 119.2 . . ?
C00V C01C H01J 121.0 . . ?
C01M C01C C00V 117.9(9) . . ?
C01M C01C H01J 121.0 . . ?
C00E C01G H01G 119.2 . . ?
C012 C01G C00E 121.7(8) . . ?
C012 C01G H01G 119.2 . . ?
C00M C01H H01K 119.5 . . ?
C00M C01H C01L 121.0(9) . . ?
C01L C01H H01K 119.5 . . ?
C01B C01J H01L 120.8 . . ?
C01B C01J C01M 118.4(8) . . ?
C01M C01J H01L 120.8 . . ?
C00W C01L C00H 121.4(9) . . ?
C01H C01L C00H 120.5(8) . . ?
C01H C01L C00W 118.0(8) . . ?
C01C C01M Cl0C 119.9(7) . . ?
C01C C01M C01J 121.5(8) . . ?
C01J C01M Cl0C 118.5(7) . . ?
C00V C C00R 119.1(8) . . ?
C00V C C01B 118.3(8) . . ?
C01B C C00R 122.5(8) . . ?
C00Y C1 C016 122.2(9) . . ?
C00Y C1 H1 118.9 . . ?
C016 C1 H1 118.9 . . ?
N00N C2 C00O 110.2(8) . . ?
N00N C2 C016 113.3(8) . . ?
N00N C2 H2 107.7 . . ?
C00O C2 C016 110.1(7) . . ?
C00O C2 H2 107.7 . . ?
C016 C2 H2 107.7 . . ?
C00L C3 H3 120.1 . . ?
C013 C3 C00L 119.7(9) . . ?
C013 C3 H3 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N00N C2 C00O 91.4(8) . . . . ?
Cu1 N00N C2 C016 -144.7(6) . . . . ?
Cu N00F C00R C018 65.9(10) . . . . ?
Cu N00F C00R C -171.6(6) . . . . ?
Cu2 N00G C01A C00E -67.9(8) . . . . ?
Cu2 N00G C01A C011 167.9(6) . . . . ?
Cu08 N00D C00H C00T 171.6(6) . . . . ?
Cu08 N00D C00H C01L -63.7(9) . . . . ?
Cl0A C013 C3 C00L 174.0(7) . . . . ?
N00D C00H C01L C00W -61.9(10) . . . . ?
N00D C00H C01L C01H 122.9(9) . . . . ?
C00E C00U C014 C015 -1.3(14) . . . . ?
N00F C00R C C00V 150.5(8) . . . . ?
N00F C00R C C01B -32.3(12) . . . . ?
C00L C016 C1 C00Y -3.8(12) . . . . ?
C00L C016 C2 N00N -58.8(11) . . . . ?
C00L C016 C2 C00O 65.2(11) . . . . ?
C00M C01H C01L C00H 172.7(8) . . . . ?
C00M C01H C01L C00W -2.7(13) . . . . ?
C00Q C00W C01L C00H -173.1(8) . . . . ?
C00Q C00W C01L C01H 2.2(12) . . . . ?
C00T C00H C01L C00W 64.5(11) . . . . ?
C00T C00H C01L C01H -110.7(9) . . . . ?
C00U C00E C01A N00G -30.3(12) . . . . ?
C00U C00E C01A C011 94.1(11) . . . . ?
C00U C00E C01G C012 0.0(13) . . . . ?
C00U C014 C015 Cl09 179.9(7) . . . . ?
C00U C014 C015 C012 1.0(14) . . . . ?
C00V C01C C01M Cl0C -179.8(7) . . . . ?
C00V C01C C01M C01J 2.0(14) . . . . ?
C00W C00Q C00X Cl0B 174.8(7) . . . . ?
C00W C00Q C00X C00M -1.0(13) . . . . ?
C00X C00M C01H C01L 1.3(13) . . . . ?
C00X C00Q C00W C01L -0.4(13) . . . . ?
C00Y C013 C3 C00L -1.7(13) . . . . ?
C013 C00Y C1 C016 2.2(13) . . . . ?
C015 C012 C01G C00E -0.3(13) . . . . ?
C016 C00L C3 C013 -0.1(13) . . . . ?
C018 C00R C C00V -88.1(10) . . . . ?
C018 C00R C C01B 89.1(10) . . . . ?
C01A C00E C00U C014 -174.9(8) . . . . ?
C01A C00E C01G C012 176.0(8) . . . . ?
C01B C01J C01M Cl0C 179.4(7) . . . . ?
C01B C01J C01M C01C -2.3(14) . . . . ?
C01C C00V C C00R 178.6(8) . . . . ?
C01C C00V C C01B 1.3(14) . . . . ?
C01G C00E C00U C014 0.8(13) . . . . ?
C01G C00E C01A N00G 154.1(8) . . . . ?
C01G C00E C01A C011 -81.5(10) . . . . ?
C01G C012 C015 Cl09 -179.1(7) . . . . ?
C01G C012 C015 C014 -0.2(14) . . . . ?
C01H C00M C00X Cl0B -175.2(7) . . . . ?
C01H C00M C00X C00Q 0.6(14) . . . . ?
C01J C01B C C00R -178.8(9) . . . . ?
C01J C01B C C00V -1.6(14) . . . . ?
C C00V C01C C01M -1.5(14) . . . . ?
C C01B C01J C01M 2.1(14) . . . . ?
C1 C00Y C013 Cl0A -175.0(7) . . . . ?
C1 C00Y C013 C3 0.6(13) . . . . ?
C1 C016 C2 N00N 125.3(8) . . . . ?
C1 C016 C2 C00O -110.8(9) . . . . ?
C2 C016 C1 C00Y 172.3(8) . . . . ?
C3 C00L C016 C1 2.7(12) . . . . ?
C3 C00L C016 C2 -173.3(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_0510_3_0m
_database_code_depnum_ccdc_archive 'CCDC 2373940'
loop_
_audit_author_name
_audit_author_address
'yanjing Qin'
;Guangxi University
China
;
_audit_update_record             
;
2024-07-27 deposited with the CCDC.	2025-03-09 downloaded from the CCDC.
;
_audit_creation_date             2024-05-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        'R-(ClC8 H10 N)4Cu4 I4'
_chemical_formula_moiety         '0.25(C32 H40 Cl4 Cu4 I4 N4)'
_chemical_formula_sum            'C8 H10 Cl Cu I N'
_chemical_formula_weight         346.06
_chemical_absolute_configuration ad
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   31.1426(9)
_cell_length_b                   7.5708(2)
_cell_length_c                   18.1486(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.0620(10)
_cell_angle_gamma                90
_cell_volume                     4184.5(2)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.95
_shelx_estimated_absorpt_T_max   0.622
_shelx_estimated_absorpt_T_min   0.420
_exptl_absorpt_coefficient_mu    5.241
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1084 before and 0.0610 after correction.
The Ratio of minimum to maximum transmission is 0.3043.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.197
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            41428
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.414
_diffrn_reflns_theta_min         2.682
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.855
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                7874
_reflns_number_total             8545
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details 
;
 Flack x determined using 3293 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.020(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         8545
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0338
_refine_ls_restrained_S_all      1.149
_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)+(0.0320P)²+5.7158P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0767
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00L(H00T), C00O(H00O), C00Y(H2), C00Z(H00Z)
2.b Secondary CH2 refined with riding coordinates:
 N00D(H00A,H00B), N00E(H00I,H00J), N00F(H00C,H00D), N00H(H00K,H00L)
2.c Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00J(H00R), C00M(H00U), C00N(H00N), C00R(H00X), C00S(H00S),
 C00U(H00Y), C00V(H00V), C00W(H00W), C00X(H00), C012(H012), C013(H013),
 C014(H014), C017(H017), C018(H018), C1(H1)
2.d Idealised Me refined as rotating group:
 C00I(H00M,H00P,H00Q), C00Q(H00E,H00F,H00H), C010(H01A,H01B,H01C), C01B(H01D,
 H01E,H01F)
;
_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
I001 I 0.56684(2) -0.19209(7) 0.49192(3) 0.03427(15) Uani 1 1 d . . . . .
I002 I 0.98691(2) 0.31233(8) 0.87596(4) 0.03752(16) Uani 1 1 d . . . . .
I003 I 1.06835(2) 0.75174(7) 0.98638(3) 0.03324(15) Uani 1 1 d . . . . .
I004 I 0.49174(2) 0.26594(7) 0.37454(3) 0.03675(16) Uani 1 1 d . . . . .
Cu05 Cu 0.48664(4) -0.07219(17) 0.42060(7) 0.0370(3) Uani 1 1 d . . . . .
Cu06 Cu 0.95522(4) 0.42174(16) 0.99762(7) 0.0400(3) Uani 1 1 d . . . . .
Cu07 Cu 0.54509(4) 0.14822(17) 0.49293(7) 0.0404(3) Uani 1 1 d . . . . .
Cu08 Cu 0.98947(4) 0.65112(17) 0.92007(7) 0.0396(3) Uani 1 1 d . . . . .
Cl09 Cl 0.30142(8) 0.3443(3) 0.18297(14) 0.0470(6) Uani 1 1 d . . . . .
Cl0A Cl 0.76698(8) 0.8777(3) 0.65212(14) 0.0449(5) Uani 1 1 d . . . . .
Cl0B Cl 0.80341(8) 1.3984(3) 0.66787(14) 0.0458(5) Uani 1 1 d . . . . .
Cl0C Cl 0.74757(8) 0.8506(3) 0.85065(14) 0.0460(6) Uani 1 1 d . . . . .
N00D N 0.4709(2) -0.2169(12) 0.3231(4) 0.0354(18) Uani 1 1 d . . . . .
H00A H 0.480695 -0.156310 0.286533 0.042 Uiso 1 1 calc R U . . .
H00B H 0.486403 -0.319699 0.330643 0.042 Uiso 1 1 calc R U . . .
N00E N 0.9049(2) 0.2429(11) 0.9884(4) 0.0359(17) Uani 1 1 d . . . . .
H00I H 0.895576 0.218035 0.938578 0.043 Uiso 1 1 calc R U . . .
H00J H 0.916453 0.141462 1.011174 0.043 Uiso 1 1 calc R U . . .
N00F N 0.5983(2) 0.3023(12) 0.5386(4) 0.0379(18) Uani 1 1 d . . . . .
H00C H 0.587373 0.407312 0.550866 0.046 Uiso 1 1 calc R U . . .
H00D H 0.611373 0.250210 0.582755 0.046 Uiso 1 1 calc R U . . .
C00G C 0.3753(3) 0.1534(12) 0.1886(5) 0.0351(19) Uani 1 1 d . . . . .
H00G H 0.380715 0.229589 0.149947 0.042 Uiso 1 1 calc R U . . .
N00H N 0.9633(2) 0.8100(11) 0.8295(4) 0.0334(16) Uani 1 1 d . . . . .
H00K H 0.967673 0.924904 0.843817 0.040 Uiso 1 1 calc R U . . .
H00L H 0.978204 0.790079 0.792145 0.040 Uiso 1 1 calc R U . . .
C00I C 0.9099(4) 0.6434(14) 0.7357(6) 0.052(3) Uani 1 1 d . . . . .
H00M H 0.922910 0.687908 0.694538 0.077 Uiso 1 1 calc R U . . .
H00P H 0.878580 0.620389 0.716699 0.077 Uiso 1 1 calc R U . . .
H00Q H 0.924646 0.533700 0.755400 0.077 Uiso 1 1 calc R U . . .
C00J C 0.8081(3) 0.5901(11) 0.8611(5) 0.0338(19) Uani 1 1 d . . . . .
H00R H 0.806235 0.607987 0.808682 0.041 Uiso 1 1 calc R U . . .
C00K C 0.8389(3) 1.2333(12) 0.7114(5) 0.0364(19) Uani 1 1 d . . . . .
C00L C 0.8654(3) 0.2855(12) 1.0186(5) 0.0333(19) Uani 1 1 d . . . . .
H00T H 0.875532 0.327066 1.071739 0.040 Uiso 1 1 calc R U . . .
C00M C 0.8763(3) 1.1947(11) 0.6846(5) 0.0337(18) Uani 1 1 d . . . . .
H00U H 0.884056 1.265041 0.645997 0.040 Uiso 1 1 calc R U . . .
C00N C 0.6874(3) 0.5913(11) 0.4969(5) 0.0352(19) Uani 1 1 d . . . . .
H00N H 0.680686 0.581368 0.443541 0.042 Uiso 1 1 calc R U . . .
C00O C 0.6338(3) 0.3451(12) 0.4983(5) 0.0328(19) Uani 1 1 d . . . . .
H00O H 0.620009 0.393529 0.447601 0.039 Uiso 1 1 calc R U . . .
C00P C 0.3391(3) 0.1797(12) 0.2200(5) 0.038(2) Uani 1 1 d . . . . .
C00Q C 0.4171(4) -0.3936(12) 0.2282(6) 0.045(2) Uani 1 1 d . . . . .
H00E H 0.385601 -0.404713 0.206704 0.067 Uiso 1 1 calc R U . . .
H00F H 0.428915 -0.509099 0.246659 0.067 Uiso 1 1 calc R U . . .
H00H H 0.432232 -0.351378 0.189405 0.067 Uiso 1 1 calc R U . . .
C00R C 0.9024(3) 1.0537(12) 0.7141(5) 0.0343(19) Uani 1 1 d . . . . .
H00X H 0.928271 1.027847 0.696256 0.041 Uiso 1 1 calc R U . . .
C00S C 0.4038(3) 0.0152(12) 0.2138(5) 0.035(2) Uani 1 1 d . . . . .
H00S H 0.428785 -0.002670 0.192352 0.041 Uiso 1 1 calc R U . . .
C00T C 0.8907(3) 0.9482(11) 0.7705(5) 0.0317(18) Uani 1 1 d . . . . .
C00U C 0.8278(3) 1.1342(12) 0.7679(5) 0.037(2) Uani 1 1 d . . . . .
H00Y H 0.802135 1.161738 0.786096 0.044 Uiso 1 1 calc R U . . .
C00V C 0.3315(3) 0.0764(13) 0.2776(5) 0.041(2) Uani 1 1 d . . . . .
H00V H 0.306880 0.098154 0.299637 0.050 Uiso 1 1 calc R U . . .
C00W C 0.7177(3) 0.7145(13) 0.5303(5) 0.040(2) Uani 1 1 d . . . . .
H00W H 0.731122 0.791833 0.500629 0.048 Uiso 1 1 calc R U . . .
C00X C 0.8120(3) 0.5344(12) 1.0124(5) 0.0343(19) Uani 1 1 d . . . . .
H00 H 0.813417 0.515719 1.064649 0.041 Uiso 1 1 calc R U . . .
C00Y C 0.9155(3) 0.7816(13) 0.7988(5) 0.036(2) Uani 1 1 d . . . . .
H2 H 0.902393 0.732329 0.840192 0.043 Uiso 1 1 calc R U . . .
C00Z C 0.4240(3) -0.2625(12) 0.2934(5) 0.0333(19) Uani 1 1 d . . . . .
H00Z H 0.413086 -0.320440 0.335451 0.040 Uiso 1 1 calc R U . . .
C010 C 0.6578(4) 0.1718(14) 0.4864(7) 0.056(3) Uani 1 1 d . . . . .
H01A H 0.671137 0.120578 0.535421 0.084 Uiso 1 1 calc R U . . .
H01B H 0.680825 0.197091 0.458318 0.084 Uiso 1 1 calc R U . . .
H01C H 0.636760 0.087920 0.457809 0.084 Uiso 1 1 calc R U . . .
C011 C 0.6664(3) 0.4817(11) 0.5389(5) 0.0307(18) Uani 1 1 d . . . . .
C012 C 0.6776(3) 0.4948(11) 0.6167(5) 0.0343(19) Uani 1 1 d . . . . .
H012 H 0.663983 0.418274 0.646336 0.041 Uiso 1 1 calc R U . . .
C013 C 0.7077(3) 0.6144(11) 0.6518(5) 0.0346(19) Uani 1 1 d . . . . .
H013 H 0.714704 0.623229 0.705208 0.042 Uiso 1 1 calc R U . . .
C014 C 0.8539(3) 0.9952(12) 0.7978(5) 0.039(2) Uani 1 1 d . . . . .
H014 H 0.846625 0.929709 0.838156 0.047 Uiso 1 1 calc R U . . .
C015 C 0.7280(3) 0.7231(11) 0.6076(5) 0.0316(18) Uani 1 1 d . . . . .
C016 C 0.8376(3) 0.4312(11) 0.9751(5) 0.0307(18) Uani 1 1 d . . . . .
C017 C 0.7847(3) 0.6634(12) 0.9750(5) 0.0350(19) Uani 1 1 d . . . . .
H017 H 0.767295 0.733395 1.000899 0.042 Uiso 1 1 calc R U . . .
C018 C 0.8358(3) 0.4661(12) 0.8989(5) 0.0348(19) Uani 1 1 d . . . . .
H018 H 0.854317 0.401853 0.872984 0.042 Uiso 1 1 calc R U . . .
C019 C 0.7830(3) 0.6891(12) 0.8992(5) 0.0349(19) Uani 1 1 d . . . . .
C01A C 0.3961(3) -0.0995(12) 0.2712(5) 0.0339(19) Uani 1 1 d . . . . .
C01B C 0.8366(3) 0.1192(13) 1.0203(7) 0.052(3) Uani 1 1 d . . . . .
H01D H 0.824894 0.079270 0.968635 0.078 Uiso 1 1 calc R U . . .
H01E H 0.812241 0.148020 1.044734 0.078 Uiso 1 1 calc R U . . .
H01F H 0.854462 0.025143 1.048548 0.078 Uiso 1 1 calc R U . . .
C1 C 0.3603(3) -0.0612(12) 0.3033(5) 0.038(2) Uani 1 1 d . . . . .
H1 H 0.355377 -0.131304 0.344205 0.046 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
I001 Cu05 2.7178(14) . ?
I001 Cu05 2.6879(12) 2_656 ?
I001 Cu07 2.6650(15) . ?
I002 Cu06 2.7286(13) . ?
I002 Cu06 2.7331(15) 2_757 ?
I002 Cu08 2.6831(15) . ?
I003 Cu06 2.6371(14) 2_757 ?
I003 Cu08 2.6131(13) . ?
I003 Cu08 2.8254(13) 2_757 ?
I004 Cu05 2.7079(15) . ?
I004 Cu07 3.0081(14) 2_656 ?
I004 Cu07 2.5844(14) . ?
Cu05 Cu05 2.828(2) 2_656 ?
Cu05 Cu07 2.6119(17) . ?
Cu05 Cu07 2.6215(17) 2_656 ?
Cu05 N00D 2.051(8) . ?
Cu06 Cu06 2.772(2) 2_757 ?
Cu06 Cu08 2.6719(18) 2_757 ?
Cu06 Cu08 2.6003(17) . ?
Cu06 N00E 2.052(7) . ?
Cu07 Cu07 2.873(2) 2_656 ?
Cu07 N00F 2.053(8) . ?
Cu08 Cu08 2.838(2) 2_757 ?
Cu08 N00H 2.061(8) . ?
Cl09 C00P 1.748(10) . ?
Cl0A C015 1.755(9) . ?
Cl0B C00K 1.745(10) . ?
Cl0C C019 1.756(10) . ?
N00D H00A 0.9100 . ?
N00D H00B 0.9100 . ?
N00D C00Z 1.488(11) . ?
N00E H00I 0.9100 . ?
N00E H00J 0.9100 . ?
N00E C00L 1.483(10) . ?
N00F H00C 0.9100 . ?
N00F H00D 0.9100 . ?
N00F C00O 1.486(10) . ?
C00G H00G 0.9500 . ?
C00G C00P 1.380(12) . ?
C00G C00S 1.386(13) . ?
N00H H00K 0.9100 . ?
N00H H00L 0.9100 . ?
N00H C00Y 1.493(11) . ?
C00I H00M 0.9800 . ?
C00I H00P 0.9800 . ?
C00I H00Q 0.9800 . ?
C00I C00Y 1.535(14) . ?
C00J H00R 0.9500 . ?
C00J C018 1.359(12) . ?
C00J C019 1.372(12) . ?
C00K C00M 1.384(12) . ?
C00K C00U 1.372(13) . ?
C00L H00T 1.0000 . ?
C00L C016 1.517(12) . ?
C00L C01B 1.549(12) . ?
C00M H00U 0.9500 . ?
C00M C00R 1.379(13) . ?
C00N H00N 0.9500 . ?
C00N C00W 1.374(13) . ?
C00N C011 1.381(12) . ?
C00O H00O 1.0000 . ?
C00O C010 1.547(13) . ?
C00O C011 1.526(12) . ?
C00P C00V 1.365(13) . ?
C00Q H00E 0.9800 . ?
C00Q H00F 0.9800 . ?
C00Q H00H 0.9800 . ?
C00Q C00Z 1.524(12) . ?
C00R H00X 0.9500 . ?
C00R C00T 1.405(12) . ?
C00S H00S 0.9500 . ?
C00S C01A 1.415(12) . ?
C00T C00Y 1.513(13) . ?
C00T C014 1.386(12) . ?
C00U H00Y 0.9500 . ?
C00U C014 1.370(13) . ?
C00V H00V 0.9500 . ?
C00V C1 1.390(14) . ?
C00W H00W 0.9500 . ?
C00W C015 1.374(13) . ?
C00X H00 0.9500 . ?
C00X C016 1.390(12) . ?
C00X C017 1.378(13) . ?
C00Y H2 1.0000 . ?
C00Z H00Z 1.0000 . ?
C00Z C01A 1.516(12) . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 C012 1.384(12) . ?
C012 H012 0.9500 . ?
C012 C013 1.362(12) . ?
C013 H013 0.9500 . ?
C013 C015 1.391(12) . ?
C014 H014 0.9500 . ?
C016 C018 1.397(12) . ?
C017 H017 0.9500 . ?
C017 C019 1.378(12) . ?
C018 H018 0.9500 . ?
C01A C1 1.393(12) . ?
C01B H01D 0.9800 . ?
C01B H01E 0.9800 . ?
C01B H01F 0.9800 . ?
C1 H1 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu05 I001 Cu05 63.08(4) 2_656 . ?
Cu07 I001 Cu05 58.04(4) . . ?
Cu07 I001 Cu05 58.64(4) . 2_656 ?
Cu06 I002 Cu06 61.01(4) . 2_757 ?
Cu08 I002 Cu06 59.11(4) . 2_757 ?
Cu08 I002 Cu06 57.43(4) . . ?
Cu06 I003 Cu08 56.73(4) 2_757 2_757 ?
Cu08 I003 Cu06 61.18(4) . 2_757 ?
Cu08 I003 Cu08 62.76(5) . 2_757 ?
Cu05 I004 Cu07 54.29(3) . 2_656 ?
Cu07 I004 Cu05 59.09(4) . . ?
Cu07 I004 Cu07 61.27(4) . 2_656 ?
I001 Cu05 I001 103.13(5) 2_656 . ?
I001 Cu05 I004 125.81(5) 2_656 . ?
I001 Cu05 Cu05 57.94(4) . 2_656 ?
I001 Cu05 Cu05 58.98(4) 2_656 2_656 ?
I004 Cu05 I001 110.82(4) . . ?
I004 Cu05 Cu05 106.91(3) . 2_656 ?
Cu07 Cu05 I001 111.82(5) . 2_656 ?
Cu07 Cu05 I001 110.57(5) 2_656 . ?
Cu07 Cu05 I001 60.24(4) 2_656 2_656 ?
Cu07 Cu05 I001 59.97(4) . . ?
Cu07 Cu05 I004 58.10(4) . . ?
Cu07 Cu05 I004 68.70(4) 2_656 . ?
Cu07 Cu05 Cu05 57.46(4) . 2_656 ?
Cu07 Cu05 Cu05 57.13(4) 2_656 2_656 ?
Cu07 Cu05 Cu07 66.59(6) . 2_656 ?
N00D Cu05 I001 105.3(2) . 2_656 ?
N00D Cu05 I001 105.2(2) . . ?
N00D Cu05 I004 104.9(2) . . ?
N00D Cu05 Cu05 147.7(2) . 2_656 ?
N00D Cu05 Cu07 142.2(2) . . ?
N00D Cu05 Cu07 143.6(2) . 2_656 ?
I002 Cu06 I002 107.50(4) . 2_757 ?
I002 Cu06 Cu06 59.58(4) . 2_757 ?
I002 Cu06 Cu06 59.41(5) 2_757 2_757 ?
I003 Cu06 I002 122.19(5) 2_757 . ?
I003 Cu06 I002 110.16(5) 2_757 2_757 ?
I003 Cu06 Cu06 107.34(3) 2_757 2_757 ?
I003 Cu06 Cu08 58.97(4) 2_757 2_757 ?
Cu08 Cu06 I002 112.56(5) . 2_757 ?
Cu08 Cu06 I002 60.41(4) . . ?
Cu08 Cu06 I002 110.47(5) 2_757 . ?
Cu08 Cu06 I002 59.51(4) 2_757 2_757 ?
Cu08 Cu06 I003 65.29(4) . 2_757 ?
Cu08 Cu06 Cu06 59.54(4) . 2_757 ?
Cu08 Cu06 Cu06 57.03(4) 2_757 2_757 ?
Cu08 Cu06 Cu08 65.11(6) . 2_757 ?
N00E Cu06 I002 97.7(2) . . ?
N00E Cu06 I002 103.1(2) . 2_757 ?
N00E Cu06 I003 114.1(2) . 2_757 ?
N00E Cu06 Cu06 138.5(2) . 2_757 ?
N00E Cu06 Cu08 150.1(2) . 2_757 ?
N00E Cu06 Cu08 142.1(2) . . ?
I001 Cu07 I004 115.59(5) . 2_656 ?
I001 Cu07 Cu07 104.79(3) . 2_656 ?
I004 Cu07 I001 116.61(5) . . ?
I004 Cu07 I004 106.04(5) . 2_656 ?
I004 Cu07 Cu05 62.81(4) . . ?
I004 Cu07 Cu05 117.39(5) . 2_656 ?
I004 Cu07 Cu07 66.66(5) . 2_656 ?
Cu05 Cu07 I001 61.11(4) 2_656 . ?
Cu05 Cu07 I001 61.99(4) . . ?
Cu05 Cu07 I004 57.01(4) 2_656 2_656 ?
Cu05 Cu07 I004 104.43(5) . 2_656 ?
Cu05 Cu07 Cu05 65.41(6) . 2_656 ?
Cu05 Cu07 Cu07 56.54(4) 2_656 2_656 ?
Cu05 Cu07 Cu07 56.87(4) . 2_656 ?
Cu07 Cu07 I004 52.08(4) 2_656 2_656 ?
N00F Cu07 I001 111.5(2) . . ?
N00F Cu07 I004 117.6(2) . . ?
N00F Cu07 I004 85.4(2) . 2_656 ?
N00F Cu07 Cu05 119.5(2) . 2_656 ?
N00F Cu07 Cu05 169.8(2) . . ?
N00F Cu07 Cu07 133.2(2) . 2_656 ?
I002 Cu08 I003 117.01(5) . 2_757 ?
I002 Cu08 Cu08 106.93(3) . 2_757 ?
I003 Cu08 I002 112.49(5) . . ?
I003 Cu08 I003 107.49(5) . 2_757 ?
I003 Cu08 Cu06 59.85(4) . 2_757 ?
I003 Cu08 Cu08 54.96(4) 2_757 2_757 ?
I003 Cu08 Cu08 62.28(4) . 2_757 ?
Cu06 Cu08 I002 62.16(4) . . ?
Cu06 Cu08 I002 61.38(4) 2_757 . ?
Cu06 Cu08 I003 57.98(4) . 2_757 ?
Cu06 Cu08 I003 104.87(5) 2_757 2_757 ?
Cu06 Cu08 I003 113.45(6) . . ?
Cu06 Cu08 Cu06 63.43(6) . 2_757 ?
Cu06 Cu08 Cu08 58.67(4) . 2_757 ?
Cu06 Cu08 Cu08 56.23(4) 2_757 2_757 ?
N00H Cu08 I002 109.7(2) . . ?
N00H Cu08 I003 97.3(2) . 2_757 ?
N00H Cu08 I003 111.9(2) . . ?
N00H Cu08 Cu06 133.1(2) . . ?
N00H Cu08 Cu06 157.8(2) . 2_757 ?
N00H Cu08 Cu08 141.6(2) . 2_757 ?
Cu05 N00D H00A 107.7 . . ?
Cu05 N00D H00B 107.7 . . ?
H00A N00D H00B 107.1 . . ?
C00Z N00D Cu05 118.4(5) . . ?
C00Z N00D H00A 107.7 . . ?
C00Z N00D H00B 107.7 . . ?
Cu06 N00E H00I 107.2 . . ?
Cu06 N00E H00J 107.2 . . ?
H00I N00E H00J 106.9 . . ?
C00L N00E Cu06 120.3(6) . . ?
C00L N00E H00I 107.2 . . ?
C00L N00E H00J 107.2 . . ?
Cu07 N00F H00C 106.5 . . ?
Cu07 N00F H00D 106.5 . . ?
H00C N00F H00D 106.5 . . ?
C00O N00F Cu07 123.1(6) . . ?
C00O N00F H00C 106.5 . . ?
C00O N00F H00D 106.5 . . ?
C00P C00G H00G 120.2 . . ?
C00P C00G C00S 119.6(8) . . ?
C00S C00G H00G 120.2 . . ?
Cu08 N00H H00K 108.7 . . ?
Cu08 N00H H00L 108.7 . . ?
H00K N00H H00L 107.6 . . ?
C00Y N00H Cu08 114.3(6) . . ?
C00Y N00H H00K 108.7 . . ?
C00Y N00H H00L 108.7 . . ?
H00M C00I H00P 109.5 . . ?
H00M C00I H00Q 109.5 . . ?
H00P C00I H00Q 109.5 . . ?
C00Y C00I H00M 109.5 . . ?
C00Y C00I H00P 109.5 . . ?
C00Y C00I H00Q 109.5 . . ?
C018 C00J H00R 120.3 . . ?
C018 C00J C019 119.4(8) . . ?
C019 C00J H00R 120.3 . . ?
C00M C00K Cl0B 119.5(7) . . ?
C00U C00K Cl0B 119.6(7) . . ?
C00U C00K C00M 120.6(9) . . ?
N00E C00L H00T 107.7 . . ?
N00E C00L C016 113.0(7) . . ?
N00E C00L C01B 111.0(7) . . ?
C016 C00L H00T 107.7 . . ?
C016 C00L C01B 109.4(7) . . ?
C01B C00L H00T 107.7 . . ?
C00K C00M H00U 120.1 . . ?
C00R C00M C00K 119.8(8) . . ?
C00R C00M H00U 120.1 . . ?
C00W C00N H00N 119.2 . . ?
C00W C00N C011 121.7(9) . . ?
C011 C00N H00N 119.2 . . ?
N00F C00O H00O 108.1 . . ?
N00F C00O C010 108.4(7) . . ?
N00F C00O C011 113.4(7) . . ?
C010 C00O H00O 108.1 . . ?
C011 C00O H00O 108.1 . . ?
C011 C00O C010 110.6(8) . . ?
C00G C00P Cl09 119.0(7) . . ?
C00V C00P Cl09 119.5(7) . . ?
C00V C00P C00G 121.4(9) . . ?
H00E C00Q H00F 109.5 . . ?
H00E C00Q H00H 109.5 . . ?
H00F C00Q H00H 109.5 . . ?
C00Z C00Q H00E 109.5 . . ?
C00Z C00Q H00F 109.5 . . ?
C00Z C00Q H00H 109.5 . . ?
C00M C00R H00X 119.9 . . ?
C00M C00R C00T 120.1(8) . . ?
C00T C00R H00X 119.9 . . ?
C00G C00S H00S 119.6 . . ?
C00G C00S C01A 120.8(8) . . ?
C01A C00S H00S 119.6 . . ?
C00R C00T C00Y 121.9(8) . . ?
C014 C00T C00R 118.3(8) . . ?
C014 C00T C00Y 119.7(8) . . ?
C00K C00U H00Y 120.2 . . ?
C014 C00U C00K 119.7(9) . . ?
C014 C00U H00Y 120.2 . . ?
C00P C00V H00V 120.6 . . ?
C00P C00V C1 118.9(9) . . ?
C1 C00V H00V 120.6 . . ?
C00N C00W H00W 120.8 . . ?
C015 C00W C00N 118.4(8) . . ?
C015 C00W H00W 120.8 . . ?
C016 C00X H00 119.5 . . ?
C017 C00X H00 119.5 . . ?
C017 C00X C016 121.0(8) . . ?
N00H C00Y C00I 109.0(7) . . ?
N00H C00Y C00T 114.0(7) . . ?
N00H C00Y H2 107.8 . . ?
C00I C00Y H2 107.8 . . ?
C00T C00Y C00I 110.1(8) . . ?
C00T C00Y H2 107.8 . . ?
N00D C00Z C00Q 113.7(8) . . ?
N00D C00Z H00Z 106.9 . . ?
N00D C00Z C01A 111.9(7) . . ?
C00Q C00Z H00Z 106.9 . . ?
C01A C00Z C00Q 110.1(7) . . ?
C01A C00Z H00Z 106.9 . . ?
C00O C010 H01A 109.5 . . ?
C00O C010 H01B 109.5 . . ?
C00O C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00N C011 C00O 118.9(8) . . ?
C00N C011 C012 118.1(8) . . ?
C012 C011 C00O 122.9(8) . . ?
C011 C012 H012 119.1 . . ?
C013 C012 C011 121.9(8) . . ?
C013 C012 H012 119.1 . . ?
C012 C013 H013 120.8 . . ?
C012 C013 C015 118.3(8) . . ?
C015 C013 H013 120.8 . . ?
C00T C014 H014 119.3 . . ?
C00U C014 C00T 121.4(8) . . ?
C00U C014 H014 119.3 . . ?
C00W C015 Cl0A 119.6(7) . . ?
C00W C015 C013 121.5(8) . . ?
C013 C015 Cl0A 118.8(7) . . ?
C00X C016 C00L 118.4(8) . . ?
C00X C016 C018 117.9(8) . . ?
C018 C016 C00L 123.7(8) . . ?
C00X C017 H017 120.6 . . ?
C019 C017 C00X 118.9(8) . . ?
C019 C017 H017 120.6 . . ?
C00J C018 C016 121.4(8) . . ?
C00J C018 H018 119.3 . . ?
C016 C018 H018 119.3 . . ?
C00J C019 Cl0C 119.5(7) . . ?
C00J C019 C017 121.3(8) . . ?
C017 C019 Cl0C 119.2(7) . . ?
C00S C01A C00Z 121.3(8) . . ?
C1 C01A C00S 117.0(8) . . ?
C1 C01A C00Z 121.6(8) . . ?
C00L C01B H01D 109.5 . . ?
C00L C01B H01E 109.5 . . ?
C00L C01B H01F 109.5 . . ?
H01D C01B H01E 109.5 . . ?
H01D C01B H01F 109.5 . . ?
H01E C01B H01F 109.5 . . ?
C00V C1 C01A 122.1(8) . . ?
C00V C1 H1 118.9 . . ?
C01A C1 H1 118.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu05 N00D C00Z C00Q -170.9(6) . . . . ?
Cu05 N00D C00Z C01A 63.6(9) . . . . ?
Cu06 N00E C00L C016 68.4(9) . . . . ?
Cu06 N00E C00L C01B -168.3(7) . . . . ?
Cu07 N00F C00O C010 -64.8(10) . . . . ?
Cu07 N00F C00O C011 172.0(6) . . . . ?
Cu08 N00H C00Y C00I -91.8(8) . . . . ?
Cu08 N00H C00Y C00T 144.6(6) . . . . ?
Cl09 C00P C00V C1 176.0(7) . . . . ?
Cl0B C00K C00M C00R -174.0(7) . . . . ?
Cl0B C00K C00U C014 174.7(7) . . . . ?
N00D C00Z C01A C00S 61.9(11) . . . . ?
N00D C00Z C01A C1 -121.7(9) . . . . ?
N00E C00L C016 C00X -153.0(8) . . . . ?
N00E C00L C016 C018 28.0(11) . . . . ?
N00F C00O C011 C00N -150.5(8) . . . . ?
N00F C00O C011 C012 33.1(12) . . . . ?
C00G C00P C00V C1 -1.8(14) . . . . ?
C00G C00S C01A C00Z 173.3(8) . . . . ?
C00G C00S C01A C1 -3.3(13) . . . . ?
C00K C00M C00R C00T 0.8(13) . . . . ?
C00K C00U C014 C00T -2.3(13) . . . . ?
C00L C016 C018 C00J 175.4(8) . . . . ?
C00M C00K C00U C014 -0.2(13) . . . . ?
C00M C00R C00T C00Y 173.6(8) . . . . ?
C00M C00R C00T C014 -3.2(13) . . . . ?
C00N C00W C015 Cl0A 179.5(7) . . . . ?
C00N C00W C015 C013 -1.9(13) . . . . ?
C00N C011 C012 C013 1.5(13) . . . . ?
C00O C011 C012 C013 178.0(8) . . . . ?
C00P C00G C00S C01A 0.2(13) . . . . ?
C00P C00V C1 C01A -1.5(14) . . . . ?
C00Q C00Z C01A C00S -65.6(10) . . . . ?
C00Q C00Z C01A C1 110.8(10) . . . . ?
C00R C00T C00Y N00H 57.6(11) . . . . ?
C00R C00T C00Y C00I -65.4(11) . . . . ?
C00R C00T C014 C00U 4.0(13) . . . . ?
C00S C00G C00P Cl09 -175.4(7) . . . . ?
C00S C00G C00P C00V 2.5(14) . . . . ?
C00S C01A C1 C00V 4.0(13) . . . . ?
C00U C00K C00M C00R 1.0(13) . . . . ?
C00W C00N C011 C00O -178.6(8) . . . . ?
C00W C00N C011 C012 -2.0(13) . . . . ?
C00X C016 C018 C00J -3.7(13) . . . . ?
C00X C017 C019 Cl0C 178.9(7) . . . . ?
C00X C017 C019 C00J -0.5(14) . . . . ?
C00Y C00T C014 C00U -172.9(8) . . . . ?
C00Z C01A C1 C00V -172.6(8) . . . . ?
C010 C00O C011 C00N 87.5(10) . . . . ?
C010 C00O C011 C012 -88.9(10) . . . . ?
C011 C00N C00W C015 2.2(13) . . . . ?
C011 C012 C013 C015 -1.2(13) . . . . ?
C012 C013 C015 Cl0A -179.9(7) . . . . ?
C012 C013 C015 C00W 1.4(13) . . . . ?
C014 C00T C00Y N00H -125.6(8) . . . . ?
C014 C00T C00Y C00I 111.4(9) . . . . ?
C016 C00X C017 C019 0.0(13) . . . . ?
C017 C00X C016 C00L -177.1(8) . . . . ?
C017 C00X C016 C018 2.0(13) . . . . ?
C018 C00J C019 Cl0C 179.5(7) . . . . ?
C018 C00J C019 C017 -1.1(14) . . . . ?
C019 C00J C018 C016 3.2(13) . . . . ?
C01B C00L C016 C00X 82.8(10) . . . . ?
C01B C00L C016 C018 -96.2(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
