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

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1953746'
loop_
_audit_author_name
_audit_author_address
'bao li'
;huazhong university of science and technology
China
;
_audit_update_record             
;
2021-04-27 deposited with the CCDC.	2021-06-04 downloaded from the CCDC.
;
_audit_creation_date             2019-07-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H48 Cu4 I4 N4 S4, 2(C H2 Cl2)'
_chemical_formula_sum            'C54 H52 Cl4 Cu4 I4 N4 S4'
_chemical_formula_weight         1788.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.284(2)
_cell_length_b                   11.994(2)
_cell_length_c                   13.416(3)
_cell_angle_alpha                78.78(3)
_cell_angle_beta                 75.53(3)
_cell_angle_gamma                65.58(3)
_cell_volume                     1451.2(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    27589
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.04
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.943
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.047
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             864
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.058

_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            4993
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.875
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4975
_reflns_number_total             4993
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.229
_refine_diff_density_min         -2.079
_refine_diff_density_rms         0.213
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4993
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0525
_refine_ls_restrained_S_all      1.001
_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)+(0.1242P)²+8.0836P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1574
_refine_ls_wR_factor_ref         0.1574
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C7(H7A,H7B), C8(H8A,H8B), C20(H20A,H20B), C27(H27A,H27B)
2.b Aromatic/amide H refined with riding coordinates:
 C24(H24), C11(H11), C22(H22), C12(H12), C23(H23), C17(H17), C10(H10), C1(H1),
 C2(H2), C16(H16), C3(H3), C15(H15), C26(H26), C5(H5), C6(H6), C25(H25)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.82589(4) 0.70710(3) 0.43138(3) 0.02165(17) Uani 1 1 d . . . . .
I2 I 0.44541(4) 0.91915(3) 0.66009(3) 0.02299(17) Uani 1 1 d . . . . .
Cu1 Cu 0.58763(7) 0.72184(6) 0.55778(5) 0.0214(2) Uani 1 1 d . . . . .
Cu2 Cu 0.34285(8) 1.07907(7) 0.50436(6) 0.0262(2) Uani 1 1 d . . . . .
S1 S 0.21462(15) 0.99507(14) 0.44156(12) 0.0250(3) Uani 1 1 d . . . . .
S2 S 0.86222(19) 0.58107(18) 0.83316(14) 0.0389(4) Uani 1 1 d . . . . .
Cl2 Cl 0.1057(4) 0.6820(3) 0.8393(3) 0.0986(10) Uani 1 1 d . . . . .
Cl1 Cl 0.3356(5) 0.6659(5) 0.9370(3) 0.1164(13) Uani 1 1 d . . . . .
N1 N 0.4201(5) 0.6805(4) 0.5353(4) 0.0190(10) Uani 1 1 d . . . . .
N2 N 0.6080(5) 0.5689(4) 0.6649(4) 0.0219(10) Uani 1 1 d . . . . .
C18 C 0.7105(7) 0.5118(6) 0.7231(5) 0.0265(13) Uani 1 1 d . . . . .
C13 C 0.3997(6) 0.5867(5) 0.6011(4) 0.0227(12) Uani 1 1 d . . . . .
C9 C 0.3254(6) 0.7435(5) 0.4730(5) 0.0219(12) Uani 1 1 d . . . . .
C14 C 0.5086(6) 0.5186(5) 0.6705(5) 0.0228(12) Uani 1 1 d . . . . .
C4 C 0.1330(7) 1.0254(6) 0.2506(5) 0.0268(13) Uani 1 1 d . . . . .
C19 C 0.8149(7) 0.5742(7) 0.7143(5) 0.0319(14) Uani 1 1 d . . . . .
H19A H 0.7718 0.6594 0.6818 0.038 Uiso 1 1 calc R . . . .
H19B H 0.9057 0.5308 0.6667 0.038 Uiso 1 1 calc R . . . .
C24 C 0.6984(8) 0.8079(6) 1.1666(6) 0.0345(15) Uani 1 1 d . . . . .
H24 H 0.7016 0.8433 1.2230 0.041 Uiso 1 1 calc R . . . .
C11 C 0.1883(7) 0.6174(6) 0.5397(5) 0.0287(13) Uani 1 1 d . . . . .
H11 H 0.1092 0.5954 0.5407 0.034 Uiso 1 1 calc R . . . .
C22 C 0.5835(7) 0.8166(7) 1.0315(6) 0.0380(16) Uani 1 1 d . . . . .
H22 H 0.5061 0.8594 0.9946 0.046 Uiso 1 1 calc R . . . .
C12 C 0.2858(7) 0.5518(6) 0.6049(5) 0.0283(13) Uani 1 1 d . . . . .
H12 H 0.2749 0.4842 0.6514 0.034 Uiso 1 1 calc R . . . .
C21 C 0.6899(8) 0.7073(7) 1.0006(5) 0.0364(15) Uani 1 1 d . . . . .
C23 C 0.5873(8) 0.8651(7) 1.1149(6) 0.0358(15) Uani 1 1 d . . . . .
H23 H 0.5111 0.9395 1.1364 0.043 Uiso 1 1 calc R . . . .
C17 C 0.7199(7) 0.4056(6) 0.7880(5) 0.0326(14) Uani 1 1 d . . . . .
H17 H 0.7949 0.3670 0.8275 0.039 Uiso 1 1 calc R . . . .
C10 C 0.2068(7) 0.7150(6) 0.4733(5) 0.0268(13) Uani 1 1 d . . . . .
H10 H 0.1402 0.7620 0.4285 0.032 Uiso 1 1 calc R . . . .
C1 C 0.0574(8) 0.9183(6) 0.1199(5) 0.0359(15) Uani 1 1 d . . . . .
H1 H 0.0333 0.8800 0.0754 0.043 Uiso 1 1 calc R . . . .
C7 C 0.1742(7) 1.0870(6) 0.3189(6) 0.0316(14) Uani 1 1 d . . . . .
H7A H 0.0934 1.1668 0.3338 0.038 Uiso 1 1 calc R . . . .
H7B H 0.2606 1.1045 0.2807 0.038 Uiso 1 1 calc R . . . .
C8 C 0.3505(6) 0.8485(5) 0.3984(5) 0.0223(12) Uani 1 1 d . . . . .
H8A H 0.3429 0.8412 0.3280 0.027 Uiso 1 1 calc R . . . .
H8B H 0.4492 0.8447 0.3958 0.027 Uiso 1 1 calc R . . . .
C2 C -0.0117(7) 0.9232(7) 0.2217(5) 0.0342(15) Uani 1 1 d . . . . .
H2 H -0.0840 0.8895 0.2475 0.041 Uiso 1 1 calc R . . . .
C16 C 0.6169(8) 0.3563(6) 0.7943(5) 0.0349(15) Uani 1 1 d . . . . .
H16 H 0.6197 0.2838 0.8390 0.042 Uiso 1 1 calc R . . . .
C3 C 0.0257(7) 0.9787(6) 0.2874(5) 0.0309(14) Uani 1 1 d . . . . .
H3 H -0.0232 0.9840 0.3575 0.037 Uiso 1 1 calc R . . . .
C15 C 0.5100(8) 0.4140(6) 0.7348(5) 0.0297(13) Uani 1 1 d . . . . .
H15 H 0.4386 0.3817 0.7383 0.036 Uiso 1 1 calc R . . . .
C20 C 0.6809(8) 0.6591(7) 0.9073(6) 0.0411(17) Uani 1 1 d . . . . .
H20A H 0.6231 0.7284 0.8626 0.049 Uiso 1 1 calc R . . . .
H20B H 0.6309 0.6009 0.9305 0.049 Uiso 1 1 calc R . . . .
C26 C 0.8045(9) 0.6464(7) 1.0547(6) 0.0423(18) Uani 1 1 d . . . . .
H26 H 0.8792 0.5706 1.0347 0.051 Uiso 1 1 calc R . . . .
C5 C 0.1982(7) 1.0234(7) 0.1467(6) 0.0353(15) Uani 1 1 d . . . . .
H5 H 0.2681 1.0596 0.1199 0.042 Uiso 1 1 calc R . . . .
C6 C 0.1611(8) 0.9681(7) 0.0817(6) 0.0386(16) Uani 1 1 d . . . . .
H6 H 0.2075 0.9649 0.0109 0.046 Uiso 1 1 calc R . . . .
C25 C 0.8084(8) 0.6972(7) 1.1375(6) 0.0406(17) Uani 1 1 d . . . . .
H25 H 0.8861 0.6566 1.1744 0.049 Uiso 1 1 calc R . . . .
C27 C 0.2119(16) 0.7465(12) 0.8404(11) 0.102(5) Uani 1 1 d . . . . .
H27A H 0.1533 0.8324 0.8566 0.122 Uiso 1 1 calc R . . . .
H27B H 0.2721 0.7494 0.7704 0.122 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.5676(12) . ?
I1 Cu2 2.6010(13) 2_676 ?
I2 Cu1 2.6501(13) . ?
I2 Cu2 2.6506(13) . ?
I2 Cu2 2.6887(13) 2_676 ?
Cu1 Cu2 2.6920(13) 2_676 ?
Cu1 N1 2.081(5) . ?
Cu1 N2 2.069(5) . ?
Cu2 I1 2.6010(13) 2_676 ?
Cu2 I2 2.6887(13) 2_676 ?
Cu2 Cu1 2.6920(13) 2_676 ?
Cu2 Cu2 2.9811(19) 2_676 ?
Cu2 S1 2.3341(17) . ?
S1 C7 1.832(7) . ?
S1 C8 1.827(6) . ?
S2 C19 1.805(7) . ?
S2 C20 1.826(8) . ?
Cl2 C27 1.582(17) . ?
Cl1 C27 1.886(17) . ?
N1 C13 1.343(8) . ?
N1 C9 1.331(8) . ?
N2 C18 1.341(8) . ?
N2 C14 1.367(8) . ?
C18 C19 1.514(9) . ?
C18 C17 1.378(10) . ?
C13 C14 1.503(9) . ?
C13 C12 1.384(9) . ?
C9 C10 1.395(8) . ?
C9 C8 1.517(8) . ?
C14 C15 1.374(9) . ?
C4 C7 1.511(9) . ?
C4 C3 1.381(9) . ?
C4 C5 1.387(10) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C24 H24 0.9500 . ?
C24 C23 1.349(10) . ?
C24 C25 1.391(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(9) . ?
C11 C10 1.376(10) . ?
C22 H22 0.9500 . ?
C22 C21 1.374(10) . ?
C22 C23 1.373(11) . ?
C12 H12 0.9500 . ?
C21 C20 1.514(10) . ?
C21 C26 1.400(10) . ?
C23 H23 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.390(10) . ?
C10 H10 0.9500 . ?
C1 H1 0.9500 . ?
C1 C2 1.372(10) . ?
C1 C6 1.376(11) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C2 H2 0.9500 . ?
C2 C3 1.405(10) . ?
C16 H16 0.9500 . ?
C16 C15 1.386(10) . ?
C3 H3 0.9500 . ?
C15 H15 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C26 H26 0.9500 . ?
C26 C25 1.382(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.395(11) . ?
C6 H6 0.9500 . ?
C25 H25 0.9500 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu2 62.77(4) . 2_676 ?
Cu1 I2 Cu2 60.56(4) . 2_676 ?
Cu1 I2 Cu2 97.97(4) . . ?
Cu2 I2 Cu2 67.88(4) . 2_676 ?
I1 Cu1 I2 117.99(4) . . ?
I1 Cu1 Cu2 59.22(4) . 2_676 ?
I2 Cu1 Cu2 60.43(3) . 2_676 ?
N1 Cu1 I1 127.86(13) . . ?
N1 Cu1 I2 102.64(13) . . ?
N1 Cu1 Cu2 132.26(14) . 2_676 ?
N2 Cu1 I1 113.59(14) . . ?
N2 Cu1 I2 107.42(13) . . ?
N2 Cu1 Cu2 145.41(14) . 2_676 ?
N2 Cu1 N1 80.46(19) . . ?
I1 Cu2 I2 110.48(4) 2_676 . ?
I1 Cu2 I2 115.44(4) 2_676 2_676 ?
I1 Cu2 Cu1 58.01(3) 2_676 2_676 ?
I1 Cu2 Cu2 134.31(5) 2_676 2_676 ?
I2 Cu2 I2 112.12(4) . 2_676 ?
I2 Cu2 Cu1 59.01(4) 2_676 2_676 ?
I2 Cu2 Cu1 120.84(4) . 2_676 ?
I2 Cu2 Cu2 56.67(4) . 2_676 ?
I2 Cu2 Cu2 55.45(4) 2_676 2_676 ?
Cu1 Cu2 Cu2 89.51(5) 2_676 2_676 ?
S1 Cu2 I1 111.30(5) . 2_676 ?
S1 Cu2 I2 105.16(5) . . ?
S1 Cu2 I2 101.53(5) . 2_676 ?
S1 Cu2 Cu1 133.80(5) . 2_676 ?
S1 Cu2 Cu2 114.38(6) . 2_676 ?
C7 S1 Cu2 105.9(2) . . ?
C8 S1 Cu2 104.8(2) . . ?
C8 S1 C7 102.1(3) . . ?
C19 S2 C20 99.9(3) . . ?
C13 N1 Cu1 113.5(4) . . ?
C9 N1 Cu1 127.5(4) . . ?
C9 N1 C13 118.5(5) . . ?
C18 N2 Cu1 127.6(4) . . ?
C18 N2 C14 118.0(5) . . ?
C14 N2 Cu1 114.3(4) . . ?
N2 C18 C19 114.9(6) . . ?
N2 C18 C17 123.2(6) . . ?
C17 C18 C19 121.9(6) . . ?
N1 C13 C14 116.8(5) . . ?
N1 C13 C12 122.5(6) . . ?
C12 C13 C14 120.7(6) . . ?
N1 C9 C10 122.4(6) . . ?
N1 C9 C8 118.0(5) . . ?
C10 C9 C8 119.6(5) . . ?
N2 C14 C13 114.6(5) . . ?
N2 C14 C15 122.0(6) . . ?
C15 C14 C13 123.4(6) . . ?
C3 C4 C7 121.6(6) . . ?
C3 C4 C5 119.5(6) . . ?
C5 C4 C7 118.8(6) . . ?
S2 C19 H19A 108.1 . . ?
S2 C19 H19B 108.1 . . ?
C18 C19 S2 116.7(5) . . ?
C18 C19 H19A 108.1 . . ?
C18 C19 H19B 108.1 . . ?
H19A C19 H19B 107.3 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.2(7) . . ?
C25 C24 H24 119.9 . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.4(6) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C23 C22 C21 121.0(7) . . ?
C13 C12 H12 120.7 . . ?
C11 C12 C13 118.6(6) . . ?
C11 C12 H12 120.7 . . ?
C22 C21 C20 118.7(6) . . ?
C22 C21 C26 118.8(7) . . ?
C26 C21 C20 122.5(7) . . ?
C24 C23 C22 120.5(7) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C18 C17 H17 120.8 . . ?
C18 C17 C16 118.3(6) . . ?
C16 C17 H17 120.8 . . ?
C9 C10 H10 120.7 . . ?
C11 C10 C9 118.7(6) . . ?
C11 C10 H10 120.7 . . ?
C2 C1 H1 119.6 . . ?
C2 C1 C6 120.7(7) . . ?
C6 C1 H1 119.6 . . ?
S1 C7 H7A 108.8 . . ?
S1 C7 H7B 108.8 . . ?
C4 C7 S1 113.7(4) . . ?
C4 C7 H7A 108.8 . . ?
C4 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
S1 C8 H8A 109.8 . . ?
S1 C8 H8B 109.8 . . ?
C9 C8 S1 109.4(4) . . ?
C9 C8 H8A 109.8 . . ?
C9 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.4(6) . . ?
C3 C2 H2 120.3 . . ?
C17 C16 H16 120.3 . . ?
C15 C16 C17 119.4(6) . . ?
C15 C16 H16 120.3 . . ?
C4 C3 C2 120.4(6) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C14 C15 C16 119.1(6) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
S2 C20 H20A 109.5 . . ?
S2 C20 H20B 109.5 . . ?
C21 C20 S2 110.9(5) . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C21 C26 H26 120.2 . . ?
C25 C26 C21 119.6(7) . . ?
C25 C26 H26 120.2 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0(6) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 120.0(7) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.9(7) . . ?
C26 C25 H25 120.1 . . ?
Cl2 C27 Cl1 113.3(8) . . ?
Cl2 C27 H27A 108.9 . . ?
Cl2 C27 H27B 108.9 . . ?
Cl1 C27 H27A 108.9 . . ?
Cl1 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?

_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_1
_database_code_depnum_ccdc_archive 'CCDC 1953745'
loop_
_audit_author_name
_audit_author_address
'bao li'
;huazhong university of science and technology
China
;
_audit_update_record             
;
2021-04-27 deposited with the CCDC.	2021-06-04 downloaded from the CCDC.
;
_audit_creation_date             2019-07-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C52 H48 Cu4 I4 N4 S4'
_chemical_formula_sum            'C52 H48 Cu4 I4 N4 S4'
_chemical_formula_weight         1618.98
_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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.0310(9)
_cell_length_b                   10.9399(10)
_cell_length_c                   14.2340(12)
_cell_angle_alpha                85.488(2)
_cell_angle_beta                 70.252(2)
_cell_angle_gamma                73.990(2)
_cell_volume                     1412.9(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6418
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.04
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.855
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             780.0
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0150
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11152
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         3.041
_diffrn_ambient_temperature      296.6
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5448
_reflns_number_total             6472
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         6472
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0244
_refine_ls_restrained_S_all      1.028
_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)+(0.0229P)²+0.8267P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0532
_refine_ls_wR_factor_ref         0.0567
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C20(H20A,H20B), C19(H19A,H19B), C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C11(H11), C10(H10), C17(H17), C15(H15), C16(H16), C22(H22),
 C26(H26), C5(H5), C24(H24), C23(H23), C25(H25), C6(H6), C3(H3), C1(H1), C2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I2 I 0.99120(2) 0.29702(2) 0.47042(2) 0.03848(6) Uani 1 1 d . . . . .
I1 I 0.73650(2) 0.07293(2) 0.70256(2) 0.05014(6) Uani 1 1 d . . . . .
Cu1 Cu 0.74980(3) 0.23892(3) 0.55725(2) 0.03563(8) Uani 1 1 d . . . . .
Cu2 Cu 1.08948(4) -0.22991(3) 0.33433(3) 0.03863(8) Uani 1 1 d . . . . .
S2 S 0.75031(7) 0.40114(6) 0.76341(5) 0.03557(14) Uani 1 1 d . . . . .
S1 S 0.87405(8) -0.11359(7) 0.31507(5) 0.03844(15) Uani 1 1 d . . . . .
N1 N 0.6218(2) 0.1953(2) 0.48664(15) 0.0299(4) Uani 1 1 d . . . . .
N2 N 0.5635(2) 0.3932(2) 0.60786(15) 0.0315(4) Uani 1 1 d . . . . .
C13 C 0.4818(3) 0.2696(3) 0.51614(19) 0.0322(5) Uani 1 1 d . . . . .
C9 C 0.6594(3) 0.0979(2) 0.42315(19) 0.0325(5) Uani 1 1 d . . . . .
C12 C 0.3777(3) 0.2481(3) 0.4804(2) 0.0404(6) Uani 1 1 d . . . . .
H12 H 0.2817 0.2992 0.5018 0.049 Uiso 1 1 calc R . . . .
C18 C 0.5425(3) 0.4909(3) 0.66727(19) 0.0355(6) Uani 1 1 d . . . . .
C8 C 0.8152(3) 0.0158(3) 0.4031(2) 0.0379(6) Uani 1 1 d . . . . .
H8A H 0.8250 -0.0192 0.4660 0.046 Uiso 1 1 calc R . . . .
H8B H 0.8815 0.0699 0.3790 0.046 Uiso 1 1 calc R . . . .
C14 C 0.4488(3) 0.3757(3) 0.58643(19) 0.0335(6) Uani 1 1 d . . . . .
C20 C 0.8499(3) 0.4963(3) 0.7997(2) 0.0433(7) Uani 1 1 d . . . . .
H20A H 0.9140 0.4424 0.8331 0.052 Uiso 1 1 calc R . . . .
H20B H 0.9108 0.5289 0.7403 0.052 Uiso 1 1 calc R . . . .
C21 C 0.7474(3) 0.6057(3) 0.8680(2) 0.0424(6) Uani 1 1 d . . . . .
C19 C 0.6753(3) 0.5144(3) 0.6808(2) 0.0375(6) Uani 1 1 d . . . . .
H19A H 0.6495 0.5997 0.7077 0.045 Uiso 1 1 calc R . . . .
H19B H 0.7507 0.5101 0.6160 0.045 Uiso 1 1 calc R . . . .
C11 C 0.4176(3) 0.1506(3) 0.4131(2) 0.0442(7) Uani 1 1 d . . . . .
H11 H 0.3494 0.1363 0.3874 0.053 Uiso 1 1 calc R . . . .
C10 C 0.5598(3) 0.0737(3) 0.3839(2) 0.0423(6) Uani 1 1 d . . . . .
H10 H 0.5883 0.0070 0.3386 0.051 Uiso 1 1 calc R . . . .
C17 C 0.4041(3) 0.5731(3) 0.7097(2) 0.0519(8) Uani 1 1 d . . . . .
H17 H 0.3910 0.6392 0.7520 0.062 Uiso 1 1 calc R . . . .
C15 C 0.3082(3) 0.4566(3) 0.6265(2) 0.0514(8) Uani 1 1 d . . . . .
H15 H 0.2297 0.4439 0.6114 0.062 Uiso 1 1 calc R . . . .
C16 C 0.2870(3) 0.5552(4) 0.6883(3) 0.0618(10) Uani 1 1 d . . . . .
H16 H 0.1938 0.6097 0.7157 0.074 Uiso 1 1 calc R . . . .
C4 C 0.9806(4) -0.1213(4) 0.1124(2) 0.0623(10) Uani 1 1 d . . . . .
C22 C 0.6613(4) 0.5841(3) 0.9630(3) 0.0632(10) Uani 1 1 d . . . . .
H22 H 0.6655 0.5010 0.9844 0.076 Uiso 1 1 calc R . . . .
C7 C 0.9202(4) -0.0280(3) 0.1979(2) 0.0569(9) Uani 1 1 d . . . . .
H7A H 0.8331 0.0344 0.1929 0.068 Uiso 1 1 calc R . . . .
H7B H 0.9925 0.0162 0.1961 0.068 Uiso 1 1 calc R . . . .
C26 C 0.7360(5) 0.7283(3) 0.8390(3) 0.0681(10) Uani 1 1 d . . . . .
H26 H 0.7916 0.7453 0.7749 0.082 Uiso 1 1 calc R . . . .
C5 C 1.1285(5) -0.1527(4) 0.0585(3) 0.0723(11) Uani 1 1 d . . . . .
H5 H 1.1901 -0.1152 0.0755 0.087 Uiso 1 1 calc R . . . .
C24 C 0.5615(5) 0.8040(4) 0.9974(3) 0.0850(14) Uani 1 1 d . . . . .
H24 H 0.5008 0.8710 1.0410 0.102 Uiso 1 1 calc R . . . .
C23 C 0.5692(5) 0.6839(4) 1.0268(3) 0.0803(13) Uani 1 1 d . . . . .
H23 H 0.5120 0.6676 1.0906 0.096 Uiso 1 1 calc R . . . .
C25 C 0.6438(6) 0.8278(4) 0.9025(3) 0.0978(18) Uani 1 1 d . . . . .
H25 H 0.6372 0.9111 0.8811 0.117 Uiso 1 1 calc R . . . .
C6 C 1.1867(6) -0.2384(5) -0.0202(3) 0.0928(15) Uani 1 1 d . . . . .
H6 H 1.2863 -0.2573 -0.0569 0.111 Uiso 1 1 calc R . . . .
C3 C 0.8913(5) -0.1795(6) 0.0878(3) 0.1025(18) Uani 1 1 d . . . . .
H3 H 0.7911 -0.1597 0.1231 0.123 Uiso 1 1 calc R . . . .
C1 C 1.0984(7) -0.2944(6) -0.0433(4) 0.112(2) Uani 1 1 d . . . . .
H1 H 1.1380 -0.3521 -0.0967 0.134 Uiso 1 1 calc R . . . .
C2 C 0.9525(7) -0.2690(7) 0.0092(4) 0.132(2) Uani 1 1 d . . . . .
H2 H 0.8936 -0.3107 -0.0070 0.159 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I2 Cu1 2.5492(4) . ?
I2 Cu2 2.7212(4) 2_756 ?
I1 Cu1 2.6361(4) . ?
I1 Cu2 2.6766(4) 2_756 ?
Cu1 Cu2 2.5613(5) 2_756 ?
Cu1 N1 2.043(2) . ?
Cu1 N2 2.098(2) . ?
Cu2 I2 2.7212(5) 2_756 ?
Cu2 I1 2.6766(4) 2_756 ?
Cu2 Cu1 2.5612(5) 2_756 ?
Cu2 S2 2.2947(7) 2_756 ?
Cu2 S1 2.2788(7) . ?
S2 Cu2 2.2947(7) 2_756 ?
S2 C20 1.832(3) . ?
S2 C19 1.827(3) . ?
S1 C8 1.800(3) . ?
S1 C7 1.828(3) . ?
N1 C13 1.354(3) . ?
N1 C9 1.339(3) . ?
N2 C18 1.342(3) . ?
N2 C14 1.350(3) . ?
C13 C12 1.385(4) . ?
C13 C14 1.485(4) . ?
C9 C8 1.515(3) . ?
C9 C10 1.389(4) . ?
C12 C11 1.371(4) . ?
C18 C19 1.499(4) . ?
C18 C17 1.389(4) . ?
C14 C15 1.395(4) . ?
C20 C21 1.505(4) . ?
C21 C22 1.380(4) . ?
C21 C26 1.357(5) . ?
C11 C10 1.380(4) . ?
C17 C16 1.374(5) . ?
C15 C16 1.371(5) . ?
C4 C7 1.498(5) . ?
C4 C5 1.378(5) . ?
C4 C3 1.375(6) . ?
C22 C23 1.380(5) . ?
C26 C25 1.375(5) . ?
C5 C6 1.377(6) . ?
C24 C23 1.336(6) . ?
C24 C25 1.373(5) . ?
C6 C1 1.340(7) . ?
C3 C2 1.402(7) . ?
C1 C2 1.359(7) . ?

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 I2 Cu2 58.044(11) . 2_756 ?
Cu1 I1 Cu2 57.640(11) . 2_756 ?
I2 Cu1 I1 118.843(13) . . ?
I2 Cu1 Cu2 64.345(13) . 2_756 ?
Cu2 Cu1 I1 61.973(13) 2_756 . ?
N1 Cu1 I2 125.24(6) . . ?
N1 Cu1 I1 102.51(6) . . ?
N1 Cu1 Cu2 163.59(6) . 2_756 ?
N1 Cu1 N2 80.86(8) . . ?
N2 Cu1 I2 115.50(6) . . ?
N2 Cu1 I1 107.02(6) . . ?
N2 Cu1 Cu2 107.88(6) . 2_756 ?
I1 Cu2 I2 111.599(13) 2_756 2_756 ?
Cu1 Cu2 I2 57.612(12) 2_756 2_756 ?
Cu1 Cu2 I1 60.388(12) 2_756 2_756 ?
S2 Cu2 I2 110.03(2) 2_756 2_756 ?
S2 Cu2 I1 99.73(2) 2_756 2_756 ?
S2 Cu2 Cu1 93.75(2) 2_756 2_756 ?
S1 Cu2 I2 103.56(2) . 2_756 ?
S1 Cu2 I1 106.40(2) . 2_756 ?
S1 Cu2 Cu1 140.87(2) . 2_756 ?
S1 Cu2 S2 125.37(3) . 2_756 ?
C20 S2 Cu2 110.86(10) . 2_756 ?
C19 S2 Cu2 106.67(9) . 2_756 ?
C19 S2 C20 98.94(13) . . ?
C8 S1 Cu2 102.91(9) . . ?
C8 S1 C7 100.07(15) . . ?
C7 S1 Cu2 107.32(12) . . ?
C13 N1 Cu1 113.53(17) . . ?
C9 N1 Cu1 126.87(16) . . ?
C9 N1 C13 119.4(2) . . ?
C18 N2 Cu1 128.32(17) . . ?
C18 N2 C14 119.6(2) . . ?
C14 N2 Cu1 111.37(17) . . ?
N1 C13 C12 121.2(2) . . ?
N1 C13 C14 116.1(2) . . ?
C12 C13 C14 122.7(2) . . ?
N1 C9 C8 114.0(2) . . ?
N1 C9 C10 121.6(2) . . ?
C10 C9 C8 124.3(2) . . ?
C11 C12 C13 119.3(2) . . ?
N2 C18 C19 117.7(2) . . ?
N2 C18 C17 121.5(3) . . ?
C17 C18 C19 120.7(3) . . ?
C9 C8 S1 116.02(18) . . ?
N2 C14 C13 116.5(2) . . ?
N2 C14 C15 120.9(3) . . ?
C15 C14 C13 122.6(2) . . ?
C21 C20 S2 112.0(2) . . ?
C22 C21 C20 120.6(3) . . ?
C26 C21 C20 121.7(3) . . ?
C26 C21 C22 117.7(3) . . ?
C18 C19 S2 113.50(19) . . ?
C12 C11 C10 119.6(2) . . ?
C11 C10 C9 118.9(3) . . ?
C16 C17 C18 119.0(3) . . ?
C16 C15 C14 119.2(3) . . ?
C15 C16 C17 119.8(3) . . ?
C5 C4 C7 120.1(4) . . ?
C3 C4 C7 121.1(4) . . ?
C3 C4 C5 118.8(4) . . ?
C21 C22 C23 120.9(3) . . ?
C4 C7 S1 109.0(3) . . ?
C21 C26 C25 121.3(3) . . ?
C6 C5 C4 121.2(4) . . ?
C23 C24 C25 119.7(4) . . ?
C24 C23 C22 120.4(4) . . ?
C24 C25 C26 119.9(4) . . ?
C1 C6 C5 119.4(5) . . ?
C4 C3 C2 119.5(5) . . ?
C6 C1 C2 121.6(5) . . ?
C1 C2 C3 119.5(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
