# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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. 
# 
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data_lk12_sq
_database_code_depnum_ccdc_archive 'CCDC 1942940'
loop_
_audit_author_name
_audit_author_address
'kan LI'
;China  Pharmaceutical  University
China
;
_audit_update_record             
;
2019-07-24 deposited with the CCDC.	2019-11-18 downloaded from the CCDC.
;
_audit_creation_date             2019-03-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C96 H84 Cl12 N12 S12 Zn6)'
_chemical_formula_sum            'C48 H42 Cl6 N6 S6 Zn3'
_chemical_formula_weight         1304.04
_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'
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.6066(7)
_cell_length_b                   13.4628(3)
_cell_length_c                   21.1123(5)
_cell_angle_alpha                90
_cell_angle_beta                 125.570(2)
_cell_angle_gamma                90
_cell_volume                     6382.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12433
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.4250
_cell_measurement_theta_min      2.3700
_shelx_estimated_absorpt_T_max   0.856
_shelx_estimated_absorpt_T_min   0.831
_exptl_absorpt_coefficient_mu    1.600
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.797
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23016
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.797
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.939
_diffrn_reflns_theta_min         1.764
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.797
_diffrn_measurement_device_type  'multiwire proportional'
_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                6512
_reflns_number_total             8079
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_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         1.095
_refine_diff_density_min         -0.996
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         8079
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0573
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0611P)²+44.0815P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.1575
_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:
 C6(H6A,H6B), C13(H13A,H13B), C19(H19A,H19B)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C2(H2), C23(H23), C1(H1), C24(H24), C12(H12), C4(H4), C21(H21),
 C18(H18), C22(H22), C5(H5), C8(H8), C17(H17), C15(H15), C16(H16)
;
_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
Zn1 Zn 0.78500(2) 0.20823(3) 0.77809(3) 0.02770(13) Uani 1 1 d . . . . .
Zn2 Zn 0.500000 0.71493(6) 0.250000 0.0484(2) Uani 1 2 d S T P . .
Cl1 Cl 0.85214(4) 0.32229(8) 0.85927(6) 0.0379(2) Uani 1 1 d . . . . .
S3 S 0.27792(4) 0.66085(8) 0.47517(6) 0.0332(2) Uani 1 1 d . . . . .
Cl2 Cl 0.78701(5) 0.14372(9) 0.68332(7) 0.0442(3) Uani 1 1 d . . . . .
S1 S 0.54744(4) 0.48820(8) 0.60464(6) 0.0349(2) Uani 1 1 d . . . . .
S2 S 0.42458(5) 0.93655(8) 0.45808(8) 0.0414(3) Uani 1 1 d . . . . .
Cl3 Cl 0.41526(7) 0.63290(9) 0.16250(8) 0.0576(4) Uani 1 1 d . . . . .
N1 N 0.70470(13) 0.2778(2) 0.72416(18) 0.0245(6) Uani 1 1 d . . . . .
N3 N 0.28630(14) 0.4045(2) 0.34287(19) 0.0282(7) Uani 1 1 d . . . . .
N2 N 0.48218(18) 0.7921(3) 0.3175(2) 0.0402(8) Uani 1 1 d . . . . .
C10 C 0.40912(17) 0.7698(3) 0.5629(2) 0.0263(7) Uani 1 1 d . . . . .
H10 H 0.377020 0.815700 0.536377 0.032 Uiso 1 1 calc R . . . .
C11 C 0.40108(16) 0.6790(3) 0.5867(2) 0.0251(7) Uani 1 1 d . . . . .
C2 C 0.61792(16) 0.3453(3) 0.6100(2) 0.0275(8) Uani 1 1 d . . . . .
H2 H 0.591393 0.346064 0.554748 0.033 Uiso 1 1 calc R . . . .
C23 C 0.24723(17) 0.4799(3) 0.3072(2) 0.0297(8) Uani 1 1 d . . . . .
H23 H 0.220738 0.479741 0.251980 0.036 Uiso 1 1 calc R . . . .
C9 C 0.46427(18) 0.7946(3) 0.5776(2) 0.0291(8) Uani 1 1 d . . . . .
C1 C 0.66628(16) 0.2828(3) 0.6472(2) 0.0268(7) Uani 1 1 d . . . . .
H1 H 0.672583 0.241105 0.616277 0.032 Uiso 1 1 calc R . . . .
C6 C 0.55351(17) 0.5618(3) 0.6811(2) 0.0297(8) Uani 1 1 d . . . . .
H6A H 0.549862 0.518855 0.716254 0.036 Uiso 1 1 calc R . . . .
H6B H 0.592390 0.596354 0.712288 0.036 Uiso 1 1 calc R . . . .
C3 C 0.60829(15) 0.4078(3) 0.6546(2) 0.0245(7) Uani 1 1 d . . . . .
C24 C 0.24409(16) 0.5570(3) 0.3474(2) 0.0293(8) Uani 1 1 d . . . . .
H24 H 0.215276 0.608001 0.320378 0.035 Uiso 1 1 calc R . . . .
C12 C 0.44841(16) 0.6124(3) 0.6259(2) 0.0244(7) Uani 1 1 d . . . . .
H12 H 0.443277 0.550404 0.642763 0.029 Uiso 1 1 calc R . . . .
C7 C 0.50323(16) 0.6358(3) 0.6405(2) 0.0268(7) Uani 1 1 d . . . . .
C4 C 0.64740(17) 0.4015(3) 0.7349(2) 0.0309(8) Uani 1 1 d . . . . .
H4 H 0.641809 0.441067 0.767435 0.037 Uiso 1 1 calc R . . . .
C21 C 0.32457(18) 0.4824(3) 0.4653(2) 0.0331(9) Uani 1 1 d . . . . .
H21 H 0.352545 0.481634 0.520352 0.040 Uiso 1 1 calc R . . . .
C20 C 0.28379(16) 0.5593(3) 0.4285(2) 0.0293(8) Uani 1 1 d . . . . .
C18 C 0.4998(2) 0.8183(3) 0.4418(3) 0.0374(9) Uani 1 1 d . . . . .
H18 H 0.523839 0.805623 0.496208 0.045 Uiso 1 1 calc R . . . .
C22 C 0.32369(18) 0.4066(3) 0.4202(2) 0.0322(8) Uani 1 1 d . . . . .
H22 H 0.351191 0.353518 0.445797 0.039 Uiso 1 1 calc R . . . .
C13 C 0.4752(2) 0.8965(3) 0.5583(3) 0.0356(9) Uani 1 1 d . . . . .
H13A H 0.516136 0.898046 0.572202 0.043 Uiso 1 1 calc R . . . .
H13B H 0.473358 0.945521 0.591826 0.043 Uiso 1 1 calc R . . . .
C5 C 0.69446(17) 0.3367(3) 0.7663(2) 0.0321(8) Uani 1 1 d . . . . .
H5 H 0.721447 0.333492 0.821449 0.039 Uiso 1 1 calc R . . . .
C8 C 0.51068(18) 0.7266(3) 0.6157(3) 0.0318(8) Uani 1 1 d . . . . .
H8 H 0.547836 0.742105 0.624838 0.038 Uiso 1 1 calc R . . . .
C14 C 0.44981(18) 0.8780(3) 0.4084(3) 0.0348(9) Uani 1 1 d . . . . .
C19 C 0.34318(16) 0.6531(3) 0.5751(2) 0.0289(8) Uani 1 1 d . . . . .
H19A H 0.337636 0.698263 0.607372 0.035 Uiso 1 1 calc R . . . .
H19B H 0.346186 0.584601 0.594162 0.035 Uiso 1 1 calc R . . . .
C17 C 0.5142(2) 0.7774(3) 0.3948(3) 0.0401(10) Uani 1 1 d . . . . .
H17 H 0.548654 0.736565 0.418340 0.048 Uiso 1 1 calc R . . . .
C15 C 0.4177(2) 0.8950(4) 0.3288(3) 0.0536(13) Uani 1 1 d . . . . .
H15 H 0.383692 0.936977 0.304024 0.064 Uiso 1 1 calc R . . . .
C16 C 0.4345(2) 0.8516(4) 0.2856(3) 0.0551(14) Uani 1 1 d . . . . .
H16 H 0.411569 0.864223 0.231242 0.066 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
Zn1 Cl1 2.2440(11) . ?
Zn1 Cl2 2.2114(12) . ?
Zn1 N1 2.037(3) . ?
Zn1 N3 2.029(3) 8_556 ?
Zn2 Cl3 2.2533(15) 2_655 ?
Zn2 Cl3 2.2533(15) . ?
Zn2 N2 2.041(4) 2_655 ?
Zn2 N2 2.041(4) . ?
S3 C20 1.746(4) . ?
S3 C19 1.812(4) . ?
S1 C6 1.817(4) . ?
S1 C3 1.745(4) . ?
S2 C13 1.811(5) . ?
S2 C14 1.749(5) . ?
N1 C1 1.329(5) . ?
N1 C5 1.340(5) . ?
N3 C23 1.347(5) . ?
N3 C22 1.331(5) . ?
N2 C17 1.344(6) . ?
N2 C16 1.341(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(5) . ?
C10 C9 1.406(5) . ?
C11 C12 1.392(5) . ?
C11 C19 1.510(5) . ?
C2 H2 0.9500 . ?
C2 C1 1.374(5) . ?
C2 C3 1.399(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.375(6) . ?
C9 C13 1.510(5) . ?
C9 C8 1.389(5) . ?
C1 H1 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.507(5) . ?
C3 C4 1.385(5) . ?
C24 H24 0.9500 . ?
C24 C20 1.397(5) . ?
C12 H12 0.9500 . ?
C12 C7 1.393(5) . ?
C7 C8 1.391(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.373(5) . ?
C21 H21 0.9500 . ?
C21 C20 1.388(5) . ?
C21 C22 1.386(6) . ?
C18 H18 0.9500 . ?
C18 C14 1.384(6) . ?
C18 C17 1.381(6) . ?
C22 H22 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C5 H5 0.9500 . ?
C8 H8 0.9500 . ?
C14 C15 1.389(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C17 H17 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.371(8) . ?
C16 H16 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
Cl2 Zn1 Cl1 121.02(5) . . ?
N1 Zn1 Cl1 105.02(9) . . ?
N1 Zn1 Cl2 105.47(9) . . ?
N3 Zn1 Cl1 108.31(10) 8_556 . ?
N3 Zn1 Cl2 108.44(10) 8_556 . ?
N3 Zn1 N1 107.90(13) 8_556 . ?
Cl3 Zn2 Cl3 121.31(8) 2_655 . ?
N2 Zn2 Cl3 105.36(12) 2_655 2_655 ?
N2 Zn2 Cl3 105.37(12) . . ?
N2 Zn2 Cl3 103.54(11) . 2_655 ?
N2 Zn2 Cl3 103.54(11) 2_655 . ?
N2 Zn2 N2 118.8(2) . 2_655 ?
C20 S3 C19 104.80(18) . . ?
C3 S1 C6 104.01(18) . . ?
C14 S2 C13 105.1(2) . . ?
C1 N1 Zn1 122.8(2) . . ?
C1 N1 C5 117.1(3) . . ?
C5 N1 Zn1 118.8(2) . . ?
C23 N3 Zn1 119.5(3) . 8_455 ?
C22 N3 Zn1 122.7(3) . 8_455 ?
C22 N3 C23 117.8(3) . . ?
C17 N2 Zn2 121.1(3) . . ?
C16 N2 Zn2 121.3(3) . . ?
C16 N2 C17 117.2(4) . . ?
C11 C10 H10 119.7 . . ?
C11 C10 C9 120.7(3) . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 119.3(3) . . ?
C10 C11 C19 121.4(3) . . ?
C12 C11 C19 119.1(3) . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 119.1(3) . . ?
C3 C2 H2 120.5 . . ?
N3 C23 H23 118.6 . . ?
N3 C23 C24 122.7(4) . . ?
C24 C23 H23 118.6 . . ?
C10 C9 C13 121.1(3) . . ?
C8 C9 C10 119.1(3) . . ?
C8 C9 C13 119.6(4) . . ?
N1 C1 C2 123.3(3) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
S1 C6 H6A 110.5 . . ?
S1 C6 H6B 110.5 . . ?
H6A C6 H6B 108.7 . . ?
C7 C6 S1 106.1(3) . . ?
C7 C6 H6A 110.5 . . ?
C7 C6 H6B 110.5 . . ?
C2 C3 S1 117.3(3) . . ?
C4 C3 S1 124.7(3) . . ?
C4 C3 C2 118.0(3) . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C20 119.2(4) . . ?
C20 C24 H24 120.4 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C7 120.6(3) . . ?
C7 C12 H12 119.7 . . ?
C12 C7 C6 119.9(3) . . ?
C8 C7 C6 120.4(3) . . ?
C8 C7 C12 119.7(3) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 C3 118.4(4) . . ?
C5 C4 H4 120.8 . . ?
C20 C21 H21 120.6 . . ?
C22 C21 H21 120.6 . . ?
C22 C21 C20 118.7(4) . . ?
C24 C20 S3 116.4(3) . . ?
C21 C20 S3 125.4(3) . . ?
C21 C20 C24 118.1(4) . . ?
C14 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C17 C18 C14 119.0(4) . . ?
N3 C22 C21 123.4(4) . . ?
N3 C22 H22 118.3 . . ?
C21 C22 H22 118.3 . . ?
S2 C13 H13A 108.2 . . ?
S2 C13 H13B 108.2 . . ?
C9 C13 S2 116.5(3) . . ?
C9 C13 H13A 108.2 . . ?
C9 C13 H13B 108.2 . . ?
H13A C13 H13B 107.3 . . ?
N1 C5 C4 124.1(4) . . ?
N1 C5 H5 117.9 . . ?
C4 C5 H5 117.9 . . ?
C9 C8 C7 120.6(3) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C18 C14 S2 125.7(4) . . ?
C18 C14 C15 117.3(4) . . ?
C15 C14 S2 117.0(3) . . ?
S3 C19 H19A 108.6 . . ?
S3 C19 H19B 108.6 . . ?
C11 C19 S3 114.7(3) . . ?
C11 C19 H19A 108.6 . . ?
C11 C19 H19B 108.6 . . ?
H19A C19 H19B 107.6 . . ?
N2 C17 C18 123.6(4) . . ?
N2 C17 H17 118.2 . . ?
C18 C17 H17 118.2 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(4) . . ?
C16 C15 H15 119.7 . . ?
N2 C16 C15 122.3(5) . . ?
N2 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N1 C1 C2 -166.5(3) . . . . ?
Zn1 N1 C5 C4 167.3(3) . . . . ?
Zn1 N3 C23 C24 177.7(3) 8_455 . . . ?
Zn1 N3 C22 C21 -179.1(3) 8_455 . . . ?
Zn2 N2 C17 C18 -171.9(4) . . . . ?
Zn2 N2 C16 C15 172.1(4) . . . . ?
S1 C6 C7 C12 91.0(4) . . . . ?
S1 C6 C7 C8 -87.3(4) . . . . ?
S1 C3 C4 C5 -178.1(3) . . . . ?
S2 C14 C15 C16 -179.9(4) . . . . ?
N3 C23 C24 C20 1.6(6) . . . . ?
C10 C11 C12 C7 -0.6(5) . . . . ?
C10 C11 C19 S3 56.3(4) . . . . ?
C10 C9 C13 S2 -57.0(5) . . . . ?
C10 C9 C8 C7 -1.4(6) . . . . ?
C11 C10 C9 C13 -174.6(4) . . . . ?
C11 C10 C9 C8 0.7(6) . . . . ?
C11 C12 C7 C6 -178.4(3) . . . . ?
C11 C12 C7 C8 -0.1(6) . . . . ?
C2 C3 C4 C5 2.0(6) . . . . ?
C23 N3 C22 C21 -0.4(6) . . . . ?
C23 C24 C20 S3 178.8(3) . . . . ?
C23 C24 C20 C21 -0.7(6) . . . . ?
C9 C10 C11 C12 0.3(6) . . . . ?
C9 C10 C11 C19 176.9(4) . . . . ?
C1 N1 C5 C4 -0.4(6) . . . . ?
C1 C2 C3 S1 178.3(3) . . . . ?
C1 C2 C3 C4 -1.8(6) . . . . ?
C6 S1 C3 C2 -175.8(3) . . . . ?
C6 S1 C3 C4 4.4(4) . . . . ?
C6 C7 C8 C9 179.4(4) . . . . ?
C3 S1 C6 C7 177.6(3) . . . . ?
C3 C2 C1 N1 0.5(6) . . . . ?
C3 C4 C5 N1 -0.9(7) . . . . ?
C12 C11 C19 S3 -127.1(3) . . . . ?
C12 C7 C8 C9 1.1(6) . . . . ?
C20 S3 C19 C11 72.1(3) . . . . ?
C20 C21 C22 N3 1.2(7) . . . . ?
C18 C14 C15 C16 1.7(8) . . . . ?
C22 N3 C23 C24 -1.0(6) . . . . ?
C22 C21 C20 S3 180.0(3) . . . . ?
C22 C21 C20 C24 -0.6(6) . . . . ?
C13 S2 C14 C18 -2.9(4) . . . . ?
C13 S2 C14 C15 178.9(4) . . . . ?
C13 C9 C8 C7 174.0(4) . . . . ?
C5 N1 C1 C2 0.6(6) . . . . ?
C8 C9 C13 S2 127.8(4) . . . . ?
C14 S2 C13 C9 -79.8(3) . . . . ?
C14 C18 C17 N2 -0.1(7) . . . . ?
C14 C15 C16 N2 -0.4(9) . . . . ?
C19 S3 C20 C24 -169.6(3) . . . . ?
C19 S3 C20 C21 9.8(4) . . . . ?
C19 C11 C12 C7 -177.3(3) . . . . ?
C17 N2 C16 C15 -1.2(8) . . . . ?
C17 C18 C14 S2 -179.7(4) . . . . ?
C17 C18 C14 C15 -1.5(7) . . . . ?
C16 N2 C17 C18 1.4(7) . . . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.326 0.250 0.576 718 186 2CH3CN
2 0.312 -0.250 1.062 718 186 2CH3CN

_platon_squeeze_void_probe_radius 1.20
_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_lk-0610-100k
_database_code_depnum_ccdc_archive 'CCDC 1942942'
loop_
_audit_author_name
_audit_author_address
'kan LI'
;China  Pharmaceutical  University
China
;
_audit_update_record             
;
2019-07-24 deposited with the CCDC.	2019-11-18 downloaded from the CCDC.
;
_audit_creation_date             2019-06-20
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C108 H108 Br8 Cu4 N12 O12 S12), C2 H3 N'
_chemical_formula_sum            'C56 H57 Br4 Cu2 N7 O6 S6'
_chemical_formula_weight         1563.16
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   9.7837(7)
_cell_length_b                   22.9814(18)
_cell_length_c                   29.458(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6623.3(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7271
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      26.8100
_cell_measurement_theta_min      1.8510
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.295
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3136
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0789
_diffrn_reflns_av_unetI/netI     0.1644
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.802
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            33554
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.802
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.115
_diffrn_reflns_theta_min         1.772
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.802
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -8.00  18.00   0.50    8.00    --    4.16  35.00 -83.00   52
  2  ω     48.00  78.00   0.50    8.00    --    4.16  35.00 -83.00   60
  3  ω     47.00  75.00   0.50    8.00    --    4.16  37.00-180.00   56
  4  ω     -8.00  26.00   0.50    8.00    --    4.16  37.00-180.00   68
  5  ω    -14.00  28.00   0.50    8.00    --   -1.74 -99.00 120.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0307311000
_diffrn_orient_matrix_UB_12      -0.0260483000
_diffrn_orient_matrix_UB_13      0.0079011000
_diffrn_orient_matrix_UB_21      0.0103908000
_diffrn_orient_matrix_UB_22      -0.0090955000
_diffrn_orient_matrix_UB_23      -0.0227396000
_diffrn_orient_matrix_UB_31      0.0648498000
_diffrn_orient_matrix_UB_32      0.0138360000
_diffrn_orient_matrix_UB_33      -0.0000848000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4353
_reflns_number_total             7836
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_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         1.589
_refine_diff_density_min         -1.400
_refine_diff_density_rms         0.220
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         7836
_refine_ls_number_restraints     192
_refine_ls_R_factor_all          0.1793
_refine_ls_R_factor_gt           0.1191
_refine_ls_restrained_S_all      0.986
_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)+(0.0010P)²+369.5204P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2743
_refine_ls_wR_factor_ref         0.2909
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Br01 \\sim Br: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C10) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12)
\\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C29) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(N4) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(N3) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C25)
\\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(N2) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C19)
\\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C17) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(N1) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C3) \\sim
Ueq, Uanis(C2) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(Br01) \\sim Ueq, Uanis(Br) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C13) \\sim Ueq, Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 Br01, Br
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Others
 Sof(Br)=1-FVAR(1)
 Sof(Br01)=FVAR(1)
 Fixed Sof: C28(0.5) N4(0.5) C29(0.5) H29A(0.5) H29B(0.5) H29C(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C6(H6A,H6B), C22(H22A,H22B)
5.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C21(H21), C18(H18), C4(H4), C19(H19), C20(H20), C24(H24), C25(H25),
 C2(H2), C26(H26), C1(H1), C27(H27)
5.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C29(H29A,H29B,
 H29C)
;
_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
Br01 Br 1.1939(6) 0.23172(11) 0.62173(10) 0.0173(8) Uani 0.81(2) 1 d . U P A 1
Br02 Br 0.99650(19) 0.14140(6) 0.51047(5) 0.0348(4) Uani 1 1 d . . . . .
Cu03 Cu 0.98241(18) 0.20706(7) 0.57550(5) 0.0225(4) Uani 1 1 d . . . . .
S29 S 0.7802(3) 0.49847(17) 0.21362(11) 0.0269(8) Uani 1 1 d . . . . .
S28 S 0.9873(4) 0.43809(17) 0.44453(12) 0.0318(8) Uani 1 1 d . . . . .
S30 S 0.4785(5) 0.61249(18) 0.33977(14) 0.0403(10) Uani 1 1 d . . . . .
O2 O 0.7614(10) 0.6072(4) 0.2817(3) 0.029(2) Uani 1 1 d . . . . .
O1 O 0.9573(10) 0.4238(5) 0.3220(3) 0.033(3) Uani 1 1 d . U . . .
O3 O 0.6956(12) 0.5295(4) 0.4321(3) 0.034(2) Uani 1 1 d . . . . .
N1 N 0.9956(13) 0.2764(5) 0.5338(4) 0.029(3) Uani 1 1 d . U . . .
N2 N 0.9382(12) 0.3621(5) 0.1162(4) 0.027(3) Uani 1 1 d . U . . .
C8 C 0.7441(14) 0.5254(6) 0.3873(4) 0.022(3) Uani 1 1 d . U . . .
N3 N 0.1778(13) 0.7449(5) 0.3953(4) 0.027(3) Uani 1 1 d . U . . .
C5 C 0.9084(16) 0.2810(6) 0.5017(5) 0.031(3) Uani 1 1 d . U . . .
H5 H 0.848545 0.250282 0.496511 0.037 Uiso 1 1 calc R . . . .
C10 C 0.7836(14) 0.5638(6) 0.3143(4) 0.023(3) Uani 1 1 d . U . . .
C16 C 0.9182(13) 0.5121(6) 0.2553(4) 0.020(3) Uani 1 1 d . . . . .
H16A H 0.984708 0.480855 0.254013 0.023 Uiso 1 1 calc R . . . .
H16B H 0.964396 0.548249 0.248019 0.023 Uiso 1 1 calc R . . . .
C21 C 0.9898(15) 0.4308(6) 0.1741(5) 0.029(3) Uani 1 1 d . U . . .
H21 H 1.054198 0.447742 0.193144 0.035 Uiso 1 1 calc R . . . .
C18 C 0.7647(14) 0.4265(6) 0.1424(4) 0.024(3) Uani 1 1 d . U . . .
H18 H 0.675056 0.439680 0.140106 0.029 Uiso 1 1 calc R . . . .
C9 C 0.7265(13) 0.5692(6) 0.3579(4) 0.020(3) Uani 1 1 d . U . . .
C11 C 0.8599(14) 0.5157(6) 0.3014(4) 0.023(3) Uani 1 1 d . U . . .
C12 C 0.8731(14) 0.4719(6) 0.3333(5) 0.024(3) Uani 1 1 d . U . . .
C4 C 0.8992(16) 0.3299(6) 0.4740(5) 0.031(3) Uani 1 1 d . U . . .
H4 H 0.829805 0.331995 0.452494 0.038 Uiso 1 1 calc R . . . .
C19 C 0.8135(16) 0.3844(6) 0.1136(5) 0.033(3) Uani 1 1 d . U . . .
H19 H 0.755566 0.370580 0.091038 0.039 Uiso 1 1 calc R . . . .
C20 C 1.0255(15) 0.3875(6) 0.1445(5) 0.030(3) Uani 1 1 d . U . . .
H20 H 1.116078 0.375206 0.144166 0.037 Uiso 1 1 calc R . . . .
C17 C 0.8520(13) 0.4489(6) 0.1747(4) 0.020(3) Uani 1 1 d . U . . .
C24 C 0.4050(15) 0.7053(6) 0.3948(5) 0.026(3) Uani 1 1 d . U . . .
H24 H 0.493307 0.706014 0.406533 0.031 Uiso 1 1 calc R . . . .
C3 C 0.9893(15) 0.3746(6) 0.4778(5) 0.027(3) Uani 1 1 d . U . . .
C7 C 0.8220(15) 0.4749(6) 0.3763(5) 0.026(3) Uani 1 1 d . U . . .
C6 C 0.8353(15) 0.4262(6) 0.4094(5) 0.027(3) Uani 1 1 d . . . . .
H6A H 0.843375 0.389595 0.393225 0.033 Uiso 1 1 calc R . . . .
H6B H 0.754534 0.424433 0.428430 0.033 Uiso 1 1 calc R . . . .
C23 C 0.3710(16) 0.6667(7) 0.3617(5) 0.031(3) Uani 1 1 d . U . . .
C15 C 0.5625(19) 0.5127(7) 0.4372(6) 0.042(4) Uani 1 1 d . . . . .
H15A H 0.507847 0.530203 0.413809 0.063 Uiso 1 1 calc GR . . . .
H15B H 0.529789 0.524935 0.466365 0.063 Uiso 1 1 calc GR . . . .
H15C H 0.556408 0.471091 0.434910 0.063 Uiso 1 1 calc GR . . . .
C25 C 0.3075(16) 0.7431(6) 0.4108(5) 0.033(3) Uani 1 1 d . U . . .
H25 H 0.332382 0.768994 0.433589 0.039 Uiso 1 1 calc R . . . .
C2 C 1.0902(14) 0.3709(6) 0.5109(4) 0.023(3) Uani 1 1 d . U . . .
H2 H 1.151067 0.401439 0.515543 0.027 Uiso 1 1 calc R . . . .
C13 C 0.887(2) 0.3797(7) 0.2956(6) 0.048(5) Uani 1 1 d . U . . .
H13A H 0.856946 0.396205 0.267279 0.073 Uiso 1 1 calc GR . . . .
H13B H 0.808693 0.366004 0.312225 0.073 Uiso 1 1 calc GR . . . .
H13C H 0.947453 0.347813 0.289713 0.073 Uiso 1 1 calc GR . . . .
C22 C 0.6356(18) 0.6213(6) 0.3701(5) 0.033(4) Uani 1 1 d . . . . .
H22A H 0.679827 0.657381 0.361321 0.040 Uiso 1 1 calc R . . . .
H22B H 0.618661 0.622284 0.402509 0.040 Uiso 1 1 calc R . . . .
C26 C 0.1530(16) 0.7101(7) 0.3619(6) 0.039(4) Uani 1 1 d . U . . .
H26 H 0.066343 0.711618 0.349049 0.046 Uiso 1 1 calc R . . . .
C1 C 1.0981(16) 0.3202(7) 0.5372(5) 0.033(3) Uani 1 1 d . U . . .
H1 H 1.171060 0.315109 0.557046 0.039 Uiso 1 1 calc R . . . .
C27 C 0.2463(17) 0.6701(7) 0.3435(6) 0.039(4) Uani 1 1 d . U . . .
H27 H 0.221775 0.646522 0.319170 0.046 Uiso 1 1 calc R . . . .
C14 C 0.860(2) 0.6530(7) 0.2822(6) 0.050(5) Uani 1 1 d . . . . .
H14A H 0.836888 0.681507 0.259671 0.075 Uiso 1 1 calc GR . . . .
H14B H 0.949119 0.637302 0.275589 0.075 Uiso 1 1 calc GR . . . .
H14C H 0.861641 0.670990 0.311606 0.075 Uiso 1 1 calc GR . . . .
C28 C 1.148(3) 0.5572(12) 0.4152(9) 0.022(6) Uani 0.5 1 d . U P . .
N4 N 1.081(2) 0.5681(11) 0.3831(9) 0.032(6) Uani 0.5 1 d . U P . .
C29 C 1.227(3) 0.5431(13) 0.4535(10) 0.032(7) Uani 0.5 1 d . U P . .
H29A H 1.294931 0.515029 0.445284 0.048 Uiso 0.5 1 calc GR . P . .
H29B H 1.168307 0.526962 0.476538 0.048 Uiso 0.5 1 calc GR . P . .
H29C H 1.270019 0.577529 0.464935 0.048 Uiso 0.5 1 calc GR . P . .
Br Br 1.252(5) 0.2346(6) 0.6186(5) 0.035(5) Uani 0.19(2) 1 d . U P A 2


_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
Br01 Cu03 2.541(5) . ?
Br02 Cu03 2.442(2) . ?
Cu03 N1 2.015(12) . ?
Cu03 N2 2.037(11) 7_566 ?
Cu03 N3 2.101(12) 5_666 ?
Cu03 Br 2.99(4) . ?
S29 C16 1.852(13) . ?
S29 C17 1.764(13) . ?
S28 C3 1.757(14) . ?
S28 C6 1.833(15) . ?
S30 C23 1.755(15) . ?
S30 C22 1.789(17) . ?
O2 C10 1.401(15) . ?
O2 C14 1.431(19) . ?
O1 C12 1.417(16) . ?
O1 C13 1.45(2) . ?
O3 C8 1.403(15) . ?
O3 C15 1.37(2) . ?
N1 C5 1.280(18) . ?
N1 C1 1.425(19) . ?
N2 C19 1.326(19) . ?
N2 C20 1.329(18) . ?
C8 C9 1.340(18) . ?
C8 C7 1.425(19) . ?
N3 C25 1.349(19) . ?
N3 C26 1.290(19) . ?
C5 H5 0.9300 . ?
C5 C4 1.39(2) . ?
C10 C9 1.407(18) . ?
C10 C11 1.387(19) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C11 1.474(18) . ?
C21 H21 0.9300 . ?
C21 C20 1.367(19) . ?
C21 C17 1.410(19) . ?
C18 H18 0.9300 . ?
C18 C19 1.37(2) . ?
C18 C17 1.378(18) . ?
C9 C22 1.534(19) . ?
C11 C12 1.382(19) . ?
C12 C7 1.366(19) . ?
C4 H4 0.9300 . ?
C4 C3 1.36(2) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C24 H24 0.9300 . ?
C24 C23 1.36(2) . ?
C24 C25 1.37(2) . ?
C3 C2 1.391(19) . ?
C7 C6 1.488(18) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C23 C27 1.34(2) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C25 H25 0.9300 . ?
C2 H2 0.9300 . ?
C2 C1 1.40(2) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C26 H26 0.9300 . ?
C26 C27 1.40(2) . ?
C1 H1 0.9300 . ?
C27 H27 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C28 N4 1.18(4) . ?
C28 C29 1.40(4) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?

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
Br02 Cu03 Br01 120.81(13) . . ?
Br02 Cu03 Br 114.4(5) . . ?
N1 Cu03 Br01 95.6(4) . . ?
N1 Cu03 Br02 90.4(3) . . ?
N1 Cu03 N2 171.4(5) . 7_566 ?
N1 Cu03 N3 83.2(5) . 5_666 ?
N1 Cu03 Br 92.0(5) . . ?
N2 Cu03 Br01 91.8(4) 7_566 . ?
N2 Cu03 Br02 89.5(3) 7_566 . ?
N2 Cu03 N3 90.6(4) 7_566 5_666 ?
N2 Cu03 Br 95.9(5) 7_566 . ?
N3 Cu03 Br01 105.7(4) 5_666 . ?
N3 Cu03 Br02 133.4(3) 5_666 . ?
N3 Cu03 Br 111.8(6) 5_666 . ?
C17 S29 C16 104.5(6) . . ?
C3 S28 C6 101.6(7) . . ?
C23 S30 C22 104.5(7) . . ?
C10 O2 C14 114.4(12) . . ?
C12 O1 C13 113.1(11) . . ?
C15 O3 C8 114.0(11) . . ?
C5 N1 Cu03 118.3(10) . . ?
C5 N1 C1 117.5(12) . . ?
C1 N1 Cu03 124.2(10) . . ?
C19 N2 Cu03 117.6(10) . 7_565 ?
C19 N2 C20 117.2(12) . . ?
C20 N2 Cu03 125.2(10) . 7_565 ?
O3 C8 C7 116.7(12) . . ?
C9 C8 O3 120.8(12) . . ?
C9 C8 C7 122.2(12) . . ?
C25 N3 Cu03 125.4(10) . 5_666 ?
C26 N3 Cu03 119.8(11) . 5_666 ?
C26 N3 C25 114.5(13) . . ?
N1 C5 H5 118.5 . . ?
N1 C5 C4 123.0(15) . . ?
C4 C5 H5 118.5 . . ?
O2 C10 C9 120.0(12) . . ?
C11 C10 O2 117.7(12) . . ?
C11 C10 C9 122.3(12) . . ?
S29 C16 H16A 109.7 . . ?
S29 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
C11 C16 S29 109.8(9) . . ?
C11 C16 H16A 109.7 . . ?
C11 C16 H16B 109.7 . . ?
C20 C21 H21 121.1 . . ?
C20 C21 C17 117.8(13) . . ?
C17 C21 H21 121.1 . . ?
C19 C18 H18 120.9 . . ?
C19 C18 C17 118.2(13) . . ?
C17 C18 H18 120.9 . . ?
C8 C9 C10 118.2(12) . . ?
C8 C9 C22 120.7(12) . . ?
C10 C9 C22 120.8(12) . . ?
C10 C11 C16 120.3(12) . . ?
C12 C11 C10 116.4(12) . . ?
C12 C11 C16 123.3(12) . . ?
C11 C12 O1 117.5(12) . . ?
C7 C12 O1 118.1(12) . . ?
C7 C12 C11 124.0(13) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 C5 121.4(15) . . ?
C3 C4 H4 119.3 . . ?
N2 C19 C18 123.9(14) . . ?
N2 C19 H19 118.0 . . ?
C18 C19 H19 118.0 . . ?
N2 C20 C21 123.7(14) . . ?
N2 C20 H20 118.1 . . ?
C21 C20 H20 118.1 . . ?
C21 C17 S29 125.4(10) . . ?
C18 C17 S29 116.3(10) . . ?
C18 C17 C21 118.3(12) . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.2(14) . . ?
C25 C24 H24 120.4 . . ?
C4 C3 S28 125.1(12) . . ?
C4 C3 C2 118.1(13) . . ?
C2 C3 S28 116.7(11) . . ?
C8 C7 C6 120.6(13) . . ?
C12 C7 C8 116.7(12) . . ?
C12 C7 C6 122.5(13) . . ?
S28 C6 H6A 109.8 . . ?
S28 C6 H6B 109.8 . . ?
C7 C6 S28 109.2(10) . . ?
C7 C6 H6A 109.8 . . ?
C7 C6 H6B 109.8 . . ?
H6A C6 H6B 108.3 . . ?
C24 C23 S30 125.5(12) . . ?
C27 C23 S30 116.1(12) . . ?
C27 C23 C24 118.3(14) . . ?
O3 C15 H15A 109.5 . . ?
O3 C15 H15B 109.5 . . ?
O3 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C25 C24 123.9(13) . . ?
N3 C25 H25 118.1 . . ?
C24 C25 H25 118.1 . . ?
C3 C2 H2 120.7 . . ?
C3 C2 C1 118.5(13) . . ?
C1 C2 H2 120.7 . . ?
O1 C13 H13A 109.5 . . ?
O1 C13 H13B 109.5 . . ?
O1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
S30 C22 H22A 110.3 . . ?
S30 C22 H22B 110.3 . . ?
C9 C22 S30 107.0(9) . . ?
C9 C22 H22A 110.3 . . ?
C9 C22 H22B 110.3 . . ?
H22A C22 H22B 108.6 . . ?
N3 C26 H26 117.3 . . ?
N3 C26 C27 125.3(15) . . ?
C27 C26 H26 117.3 . . ?
N1 C1 H1 119.6 . . ?
C2 C1 N1 120.7(13) . . ?
C2 C1 H1 119.6 . . ?
C23 C27 C26 118.4(15) . . ?
C23 C27 H27 120.8 . . ?
C26 C27 H27 120.8 . . ?
O2 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
O2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C28 C29 179(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.929 0.221 0.750 168.7 11.7 ?
2 -0.517 0.279 0.250 168.7 11.7 ?
3 -0.020 0.721 0.750 168.7 11.9 ?
4 -0.803 0.779 0.250 168.7 11.9 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.276
_oxdiff_exptl_absorpt_empirical_full_min 0.821
####################################################################### 
# 
# 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_s_cui1_0m
_database_code_depnum_ccdc_archive 'CCDC 1942941'
loop_
_audit_author_name
_audit_author_address
'kan LI'
;China  Pharmaceutical  University
China
;
_audit_update_record             
;
2019-07-24 deposited with the CCDC.	2019-11-18 downloaded from the CCDC.
;
_audit_creation_date             2019-06-03
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C48 H42 Cu4 I6 N6 O4 S6), 4(C4 H9 N O), 4(H2 O), 2(C2 H8 N)'
_chemical_formula_sum            'C116 H144 Cu8 I12 N18 O16 S12'
_chemical_formula_weight         4462.32
_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 0.0044 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3045 1.5031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.2775 2.1324 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0081 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0141 0.0074 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1421 0.1476 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   37.334(4)
_cell_length_b                   11.7895(12)
_cell_length_c                   19.3724(19)
_cell_angle_alpha                90
_cell_angle_beta                 117.422(3)
_cell_angle_gamma                90
_cell_volume                     7568.7(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9105
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.97
_cell_measurement_theta_min      2.54
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.758
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.2009
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1612 before and 0.1089 after correction.
The Ratio of minimum to maximum transmission is 0.2691.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.958
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4308
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33083
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        27.500
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.206
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77489
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6174
_reflns_number_total             6535
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.492
_refine_diff_density_min         -2.837
_refine_diff_density_rms         0.349
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         6535
_refine_ls_number_restraints     218
_refine_ls_R_factor_all          0.1062
_refine_ls_R_factor_gt           0.1032
_refine_ls_restrained_S_all      1.175
_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)+(0.0551P)²+822.5405P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2343
_refine_ls_wR_factor_ref         0.2360
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C29-N5
 1.46 with sigma of 0.01
 N5-C30
 1.46 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O2) \\sim Ueq, Uanis(O4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O6) \\sim Ueq, Uanis(O7) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C13) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq,
Uanis(C23) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C12)
\\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq,
Uanis(C14) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C1)
\\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C18) \\sim Ueq,
Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C25)
\\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29) \\sim Ueq,
Uanis(C30) \\sim Ueq, Uanis(C27) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C29) \\sim Ueq, Uanis(N5) \\sim Ueq, Uanis(C30) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C11) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C9) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(O3) = Uanis(I1) = Uanis(O2)
Uanis(O4) = Uanis(I3)
Uanis(I2) = Uanis(O1)
Uanis(C30) = Uanis(C29) = Uanis(N5)
Uanis(Cu2) = Uanis(Cu3)
4. Others
 Sof(Cu3)=1-FVAR(1)
 Sof(Cu2)=FVAR(1)
 Fixed Sof: O6(0.75) H6C(0.75) H6D(0.75) C29(0.5) H29A(0.5) H29B(0.5)
 H29C(0.5) C30(0.5) H30A(0.5) H30B(0.5) H30C(0.5) N5(0.5) H5A(0.5) H5B(0.5)
 O7(0.25) H7A(0.25) H7B(0.25) O2(0.5) O3(0.5) O1(0.5) O4(0.5)
 Fixed X: Cu3(0.39756)
 Fixed Y: Cu3(0.563601)
 Fixed Z: Cu3(0.89401)
5.a Riding coordinates:
 O6(H6C,H6D), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C),
 C30(H30A,H30B,H30C), O7(H7A,H7B), C27(H27A,H27B,H27C)
5.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C6(H6A,H6B), C19(H19A,H19B), N5(H5A,H5B)
5.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C20(H20), C8(H8), C23(H23), C21(H21), C12(H12), C2(H2), C5(H5),
 C22(H22), C1(H1), C4(H4), C18(H18), C16(H16), C17(H17), C15(H15)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.28123(3) 0.49873(9) 0.78000(5) 0.0267(3) Uani 1 1 d . . . . .
I2 I 0.39512(3) 0.44204(7) 0.98011(6) 0.0283(3) Uani 1 1 d . . . . .
I3 I 0.39241(3) 0.55637(8) 0.77033(6) 0.0288(3) Uani 1 1 d . . . . .
Cu2 Cu 0.35344(7) 0.58494(16) 0.87211(12) 0.0302(6) Uani 0.892(4) 1 d . . . A 1
Cu1 Cu 0.35067(8) 0.41266(16) 0.80306(15) 0.0420(6) Uani 1 1 d . . . . .
S3 S 0.37020(12) -0.1219(3) 0.4612(2) 0.0224(7) Uani 1 1 d . . . . .
S1 S 0.37014(12) -0.1226(3) 0.7463(2) 0.0236(8) Uani 1 1 d . . . . .
S2 S 0.21469(14) 0.1328(3) 0.4591(3) 0.0479(13) Uani 1 1 d . . . . .
N3 N 0.3554(4) 0.2525(10) 0.3981(7) 0.027(3) Uani 1 1 d . . . . .
C13 C 0.2042(5) -0.0184(12) 0.4567(8) 0.022(3) Uani 1 1 d . U . . .
H13A H 0.189675 -0.034290 0.486203 0.026 Uiso 1 1 calc R . . . .
H13B H 0.187869 -0.043324 0.403553 0.026 Uiso 1 1 calc R . . . .
C9 C 0.2423(4) -0.0760(11) 0.4904(8) 0.016(3) Uani 1 1 d . U . . .
N1 N 0.3539(4) 0.2525(11) 0.7804(7) 0.029(3) Uani 1 1 d . . . . .
C10 C 0.2631(4) -0.1023(11) 0.4474(8) 0.019(3) Uani 1 1 d . U . . .
H10 H 0.250869 -0.085602 0.394501 0.023 Uiso 1 1 calc R . . . .
C11 C 0.3006(4) -0.1512(11) 0.4802(7) 0.015(3) Uani 1 1 d . U . . .
C20 C 0.3248(5) 0.0734(12) 0.3939(8) 0.021(3) Uani 1 1 d . U . . .
H20 H 0.301377 0.030218 0.376902 0.025 Uiso 1 1 calc R . . . .
C7 C 0.3009(4) -0.1525(10) 0.6038(7) 0.015(3) Uani 1 1 d . U . . .
C8 C 0.2632(4) -0.1015(10) 0.5705(7) 0.013(2) Uani 1 1 d . U . . .
H8 H 0.251290 -0.083418 0.602010 0.015 Uiso 1 1 calc R . . . .
C23 C 0.3951(5) 0.0904(13) 0.4552(9) 0.026(3) Uani 1 1 d . U . . .
H23 H 0.420695 0.058608 0.480650 0.031 Uiso 1 1 calc R . . . .
C21 C 0.3219(4) 0.1868(11) 0.3774(7) 0.018(3) Uani 1 1 d . U . . .
H21 H 0.296473 0.219972 0.351415 0.022 Uiso 1 1 calc R . . . .
C6 C 0.3205(4) -0.1814(11) 0.6896(7) 0.018(3) Uani 1 1 d . U . . .
H6A H 0.322294 -0.263326 0.694971 0.022 Uiso 1 1 calc R . . . .
H6B H 0.303130 -0.154918 0.711056 0.022 Uiso 1 1 calc R . . . .
C12 C 0.3194(4) -0.1752(10) 0.5594(7) 0.016(3) Uani 1 1 d . U . . .
H12 H 0.345066 -0.207176 0.582168 0.019 Uiso 1 1 calc R . . . .
C24 C 0.3615(4) 0.0222(12) 0.4351(8) 0.018(3) Uani 1 1 d . U . . .
C2 C 0.3243(4) 0.0713(11) 0.7335(8) 0.019(3) Uani 1 1 d . U . . .
H2 H 0.301052 0.027489 0.709564 0.023 Uiso 1 1 calc R . . . .
O5 O 0.4926(5) 0.1360(15) 0.9151(10) 0.071(5) Uani 1 1 d . . . . .
C3 C 0.3611(5) 0.0216(11) 0.7558(8) 0.020(3) Uani 1 1 d . U . . .
C14 C 0.1689(5) 0.2030(12) 0.4259(9) 0.029(3) Uani 1 1 d . U . . .
N2 N 0.1000(5) 0.3250(12) 0.3739(10) 0.045(4) Uani 1 1 d . . . . .
C5 C 0.3897(5) 0.2013(14) 0.8029(9) 0.029(3) Uani 1 1 d . U . . .
H5 H 0.412705 0.246134 0.826770 0.034 Uiso 1 1 calc R . . . .
C22 C 0.3911(5) 0.2038(13) 0.4383(9) 0.028(3) Uani 1 1 d . U . . .
H22 H 0.414243 0.248117 0.455530 0.034 Uiso 1 1 calc R . . . .
C1 C 0.3212(5) 0.1841(13) 0.7458(8) 0.022(3) Uani 1 1 d . U . . .
H1 H 0.295664 0.215171 0.729737 0.027 Uiso 1 1 calc R . . . .
C19 C 0.3199(4) -0.1799(11) 0.4297(8) 0.020(3) Uani 1 1 d . U . . .
H19A H 0.302551 -0.152768 0.377463 0.024 Uiso 1 1 calc R . . . .
H19B H 0.321384 -0.261798 0.427030 0.024 Uiso 1 1 calc R . . . .
C4 C 0.3950(5) 0.0896(13) 0.7934(9) 0.024(3) Uani 1 1 d . U . . .
H4 H 0.420782 0.059266 0.811619 0.029 Uiso 1 1 calc R . . . .
C18 C 0.1322(5) 0.1475(13) 0.3971(9) 0.030(3) Uani 1 1 d . U . . .
H18 H 0.130761 0.068764 0.395018 0.037 Uiso 1 1 calc R . . . .
C16 C 0.1349(5) 0.3788(13) 0.4004(9) 0.028(3) Uani 1 1 d . U . . .
H16 H 0.135415 0.457713 0.401023 0.034 Uiso 1 1 calc R . . . .
C17 C 0.0980(6) 0.2125(16) 0.3717(12) 0.045(4) Uani 1 1 d . U . . .
H17 H 0.072952 0.177180 0.352558 0.054 Uiso 1 1 calc R . . . .
C15 C 0.1698(5) 0.3197(13) 0.4268(9) 0.030(3) Uani 1 1 d . U . . .
H15 H 0.194328 0.357822 0.445485 0.036 Uiso 1 1 calc R . . . .
N4 N 0.5045(5) 0.2453(18) 1.0180(13) 0.064(5) Uani 1 1 d . . . . .
O6 O 0.4647(7) 0.053(2) 0.6497(15) 0.077(7) Uani 0.75 1 d . U . . .
H6C H 0.439015 0.030683 0.622342 0.116 Uiso 0.75 1 d R . . . .
H6D H 0.463595 0.119363 0.665712 0.116 Uiso 0.75 1 d R . . . .
C25 C 0.4979(6) 0.2362(16) 0.9459(11) 0.040(4) Uani 1 1 d . U . . .
C26 C 0.4982(8) 0.336(2) 0.9036(18) 0.083(8) Uani 1 1 d . U . . .
H26A H 0.496616 0.312104 0.854976 0.124 Uiso 1 1 d R . . . .
H26B H 0.522696 0.378154 0.932406 0.124 Uiso 1 1 d R . . . .
H26C H 0.475456 0.383634 0.894006 0.124 Uiso 1 1 d R . . . .
C28 C 0.5101(9) 0.353(3) 1.0569(18) 0.086(9) Uani 1 1 d . U . . .
H28A H 0.525174 0.404312 1.041811 0.130 Uiso 1 1 d R . . . .
H28B H 0.524854 0.338072 1.111701 0.130 Uiso 1 1 d R . . . .
H28C H 0.484434 0.385402 1.045201 0.130 Uiso 1 1 d R . . . .
C29 C 0.5025(16) -0.1143(16) 0.747(3) 0.021(3) Uani 0.5 1 d D U . B -1
H29A H 0.492064 -0.067578 0.701291 0.031 Uiso 0.5 1 d R . . B -1
H29B H 0.531374 -0.116158 0.770061 0.031 Uiso 0.5 1 d R . . B -1
H29C H 0.494414 -0.083468 0.783621 0.031 Uiso 0.5 1 d R . . B -1
C30 C 0.4456(6) -0.253(2) 0.6720(13) 0.021(3) Uani 0.5 1 d D U . B -1
H30A H 0.444886 -0.295574 0.629194 0.031 Uiso 0.5 1 d R . . B -1
H30B H 0.431266 -0.182944 0.653254 0.031 Uiso 0.5 1 d R . . B -1
H30C H 0.433026 -0.296304 0.697004 0.031 Uiso 0.5 1 d R . . B -1
N5 N 0.4873(5) -0.2303(17) 0.7291(12) 0.021(3) Uani 0.5 1 d D U . B -1
H5A H 0.491136 -0.262235 0.773586 0.025 Uiso 0.5 1 calc R . . B -1
H5B H 0.503058 -0.267117 0.713342 0.025 Uiso 0.5 1 calc R . . B -1
O7 O 0.500000 0.583(4) 0.750000 0.073(13) Uani 0.5 2 d S TU P . .
H7A H 0.488380 0.626856 0.768200 0.109 Uiso 0.25 1 d R . . . .
H7B H 0.520150 0.620656 0.753460 0.109 Uiso 0.25 1 d R . . . .
O2 O 0.2817(6) 0.5019(18) 0.8881(12) 0.0267(3) Uani 0.5 1 d . U . A .
O3 O 0.2812(6) 0.5045(18) 0.6576(12) 0.0267(3) Uani 0.5 1 d . U . A .
O1 O 0.3915(7) 0.4449(16) 1.0976(12) 0.0283(3) Uani 0.5 1 d . . . A 2
Cu3 Cu 0.397560 0.563601 0.894010 0.0302(6) Uani 0.108(4) 1 d . . . A 2
O4 O 0.3966(7) 0.5600(16) 0.6711(13) 0.0288(3) Uani 0.5 1 d . U . A 1
C27 C 0.5030(10) 0.150(3) 1.063(2) 0.097(10) Uani 1 1 d . U . . .
H27A H 0.489271 0.087075 1.029593 0.146 Uiso 1 1 d R . . . .
H27B H 0.488951 0.171525 1.091823 0.146 Uiso 1 1 d R . . . .
H27C H 0.530071 0.127975 1.098353 0.146 Uiso 1 1 d 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 Cu2 2.656(2) . ?
I1 Cu1 2.624(3) . ?
I1 O2 2.09(2) . ?
I1 O3 2.37(2) . ?
I2 Cu2 2.577(2) . ?
I2 Cu1 3.065(3) . ?
I2 O1 2.34(2) . ?
I2 Cu3 2.2325(10) . ?
I3 Cu2 2.960(3) . ?
I3 Cu1 2.571(2) . ?
I3 Cu3 2.3154(10) . ?
I3 O4 2.00(2) . ?
Cu2 Cu1 2.408(3) . ?
Cu2 N3 1.975(12) 6_566 ?
Cu1 N1 1.954(13) . ?
Cu1 Cu3 2.548(2) . ?
S3 C24 1.759(14) . ?
S3 C19 1.820(14) . ?
S1 C6 1.802(14) . ?
S1 C3 1.760(14) . ?
S2 C13 1.821(14) . ?
S2 C14 1.734(17) . ?
N3 C21 1.364(19) . ?
N3 C22 1.33(2) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C9 1.43(2) . ?
C9 C10 1.412(19) . ?
C9 C8 1.411(18) . ?
N1 C5 1.34(2) . ?
N1 C1 1.35(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.369(19) . ?
C11 C12 1.391(18) . ?
C11 C19 1.497(18) . ?
C20 H20 0.9300 . ?
C20 C21 1.368(19) . ?
C20 C24 1.37(2) . ?
C7 C8 1.387(19) . ?
C7 C6 1.514(17) . ?
C7 C12 1.356(19) . ?
C8 H8 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.38(2) . ?
C23 C22 1.37(2) . ?
C21 H21 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C12 H12 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.37(2) . ?
C2 C1 1.37(2) . ?
O5 C25 1.30(2) . ?
C3 C4 1.39(2) . ?
C14 C18 1.38(2) . ?
C14 C15 1.38(2) . ?
N2 C16 1.32(2) . ?
N2 C17 1.33(2) . ?
C5 H5 0.9300 . ?
C5 C4 1.36(2) . ?
C22 H22 0.9300 . ?
C1 H1 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C4 H4 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.37(3) . ?
C16 H16 0.9300 . ?
C16 C15 1.36(2) . ?
C17 H17 0.9300 . ?
C15 H15 0.9300 . ?
N4 C25 1.31(3) . ?
N4 C28 1.44(3) . ?
N4 C27 1.44(4) . ?
O6 H6C 0.8954 . ?
O6 H6D 0.8499 . ?
C25 C26 1.44(3) . ?
C26 H26A 0.9606 . ?
C26 H26B 0.9606 . ?
C26 H26C 0.9595 . ?
C28 H28A 0.9602 . ?
C28 H28B 0.9601 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9603 . ?
C29 H29B 0.9597 . ?
C29 H29C 0.9597 . ?
C29 N5 1.460(10) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9598 . ?
C30 H30C 0.9599 . ?
C30 N5 1.462(10) . ?
N5 H5A 0.8900 . ?
N5 H5B 0.8900 . ?
O7 H7A 0.8499 . ?
O7 H7A 0.8499 2_656 ?
O7 H7B 0.8499 2_656 ?
O7 H7B 0.8499 . ?
C27 H27A 0.9601 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9601 . ?

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 54.26(7) . . ?
O2 I1 Cu2 77.4(6) . . ?
O2 I1 Cu1 106.6(6) . . ?
O2 I1 O3 177.3(8) . . ?
O3 I1 Cu2 101.2(5) . . ?
O3 I1 Cu1 74.2(5) . . ?
Cu2 I2 Cu1 49.61(6) . . ?
O1 I2 Cu1 147.7(6) . . ?
Cu3 I2 Cu1 54.82(4) . . ?
Cu3 I2 O1 139.2(5) . . ?
Cu1 I3 Cu2 51.02(6) . . ?
Cu3 I3 Cu1 62.61(6) . . ?
O4 I3 Cu2 156.7(7) . . ?
O4 I3 Cu1 125.2(6) . . ?
I1 Cu2 I3 99.62(7) . . ?
I2 Cu2 I1 109.99(8) . . ?
I2 Cu2 I3 99.68(8) . . ?
Cu1 Cu2 I1 62.19(8) . . ?
Cu1 Cu2 I2 75.81(9) . . ?
Cu1 Cu2 I3 56.11(7) . . ?
N3 Cu2 I1 116.7(4) 6_566 . ?
N3 Cu2 I2 119.3(4) 6_566 . ?
N3 Cu2 I3 108.0(4) 6_566 . ?
N3 Cu2 Cu1 161.4(4) 6_566 . ?
I1 Cu1 I2 97.48(7) . . ?
I3 Cu1 I1 111.52(8) . . ?
I3 Cu1 I2 97.14(8) . . ?
Cu2 Cu1 I1 63.55(8) . . ?
Cu2 Cu1 I2 54.58(7) . . ?
Cu2 Cu1 I3 72.87(8) . . ?
N1 Cu1 I1 119.5(4) . . ?
N1 Cu1 I2 107.6(4) . . ?
N1 Cu1 I3 118.3(4) . . ?
N1 Cu1 Cu2 161.5(4) . . ?
N1 Cu1 Cu3 137.4(4) . . ?
Cu3 Cu1 I1 99.09(7) . . ?
Cu3 Cu1 I2 45.73(5) . . ?
Cu3 Cu1 I3 53.78(5) . . ?
C24 S3 C19 104.0(7) . . ?
C3 S1 C6 104.0(7) . . ?
C14 S2 C13 107.1(7) . . ?
C21 N3 Cu2 123.7(10) . 6_565 ?
C22 N3 Cu2 118.6(10) . 6_565 ?
C22 N3 C21 117.7(12) . . ?
S2 C13 H13A 110.3 . . ?
S2 C13 H13B 110.3 . . ?
H13A C13 H13B 108.5 . . ?
C9 C13 S2 107.2(10) . . ?
C9 C13 H13A 110.3 . . ?
C9 C13 H13B 110.3 . . ?
C10 C9 C13 122.4(12) . . ?
C8 C9 C13 122.1(12) . . ?
C8 C9 C10 115.3(12) . . ?
C5 N1 Cu1 121.0(11) . . ?
C5 N1 C1 115.4(13) . . ?
C1 N1 Cu1 123.5(11) . . ?
C9 C10 H10 118.6 . . ?
C11 C10 C9 122.7(13) . . ?
C11 C10 H10 118.6 . . ?
C10 C11 C12 119.1(12) . . ?
C10 C11 C19 119.2(12) . . ?
C12 C11 C19 121.6(12) . . ?
C21 C20 H20 119.4 . . ?
C21 C20 C24 121.1(14) . . ?
C24 C20 H20 119.4 . . ?
C8 C7 C6 118.9(12) . . ?
C12 C7 C8 119.7(12) . . ?
C12 C7 C6 121.5(13) . . ?
C9 C8 H8 118.9 . . ?
C7 C8 C9 122.2(12) . . ?
C7 C8 H8 118.9 . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.1(15) . . ?
N3 C21 C20 121.5(13) . . ?
N3 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
S1 C6 H6A 108.5 . . ?
S1 C6 H6B 108.5 . . ?
C7 C6 S1 115.1(9) . . ?
C7 C6 H6A 108.5 . . ?
C7 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
C11 C12 H12 119.5 . . ?
C7 C12 C11 120.9(13) . . ?
C7 C12 H12 119.5 . . ?
C20 C24 S3 126.5(11) . . ?
C20 C24 C23 116.2(13) . . ?
C23 C24 S3 117.2(11) . . ?
C3 C2 H2 119.5 . . ?
C3 C2 C1 121.1(13) . . ?
C1 C2 H2 119.5 . . ?
C2 C3 S1 126.5(11) . . ?
C2 C3 C4 117.4(13) . . ?
C4 C3 S1 116.0(11) . . ?
C18 C14 S2 123.3(12) . . ?
C15 C14 S2 117.2(13) . . ?
C15 C14 C18 119.5(15) . . ?
C16 N2 C17 121.6(17) . . ?
N1 C5 H5 117.3 . . ?
N1 C5 C4 125.3(15) . . ?
C4 C5 H5 117.3 . . ?
N3 C22 C23 122.1(14) . . ?
N3 C22 H22 118.9 . . ?
C23 C22 H22 118.9 . . ?
N1 C1 C2 122.4(14) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
S3 C19 H19A 108.4 . . ?
S3 C19 H19B 108.4 . . ?
C11 C19 S3 115.4(9) . . ?
C11 C19 H19A 108.4 . . ?
C11 C19 H19B 108.4 . . ?
H19A C19 H19B 107.5 . . ?
C3 C4 H4 120.8 . . ?
C5 C4 C3 118.4(14) . . ?
C5 C4 H4 120.8 . . ?
C14 C18 H18 121.1 . . ?
C17 C18 C14 117.8(15) . . ?
C17 C18 H18 121.1 . . ?
N2 C16 H16 119.8 . . ?
N2 C16 C15 120.3(15) . . ?
C15 C16 H16 119.8 . . ?
N2 C17 C18 121.1(19) . . ?
N2 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.7(16) . . ?
C16 C15 H15 120.1 . . ?
C25 N4 C28 123(2) . . ?
C25 N4 C27 123(2) . . ?
C28 N4 C27 114(3) . . ?
H6C O6 H6D 105.5 . . ?
O5 C25 N4 119(2) . . ?
O5 C25 C26 122(2) . . ?
N4 C25 C26 120(2) . . ?
C25 C26 H26A 107.6 . . ?
C25 C26 H26B 110.2 . . ?
C25 C26 H26C 110.6 . . ?
H26A C26 H26B 109.4 . . ?
H26A C26 H26C 109.4 . . ?
H26B C26 H26C 109.5 . . ?
N4 C28 H28A 111.3 . . ?
N4 C28 H28B 107.0 . . ?
N4 C28 H28C 110.0 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H29A C29 H29B 109.4 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N5 C29 H29A 111.7 . . ?
N5 C29 H29B 108.6 . . ?
N5 C29 H29C 108.2 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N5 C30 H30A 110.1 . . ?
N5 C30 H30B 110.0 . . ?
N5 C30 H30C 108.3 . . ?
C29 N5 C30 121(3) . . ?
C29 N5 H5A 107.1 . . ?
C29 N5 H5B 107.1 . . ?
C30 N5 H5A 107.1 . . ?
C30 N5 H5B 107.1 . . ?
H5A N5 H5B 106.8 . . ?
H7A O7 H7A 104.8 . 2_656 ?
H7A O7 H7B 104.5 . . ?
H7A O7 H7B 104.5 2_656 2_656 ?
H7A O7 H7B 27.2 . 2_656 ?
H7B O7 H7A 27.2 . 2_656 ?
H7B O7 H7B 116.8 . 2_656 ?
I2 Cu3 I3 137.48(3) . . ?
I2 Cu3 Cu1 79.45(6) . . ?
I3 Cu3 Cu1 63.62(6) . . ?
N4 C27 H27A 110.7 . . ?
N4 C27 H27B 109.2 . . ?
N4 C27 H27C 108.6 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
