# Electronic Supplementary Material (ESI) for Nanoscale.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_cdacusbi
_database_code_depnum_ccdc_archive 'CCDC 2143410'
loop_
_audit_author_name
_audit_author_address
'Qianwen Li'
;Xi an Jiaotong University
China
;
_audit_update_record             
;
2022-01-20 deposited with the CCDC.	2023-02-17 downloaded from the CCDC.
;
_audit_creation_date             2022-01-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        CDACuSbI
_chemical_formula_moiety         '0.25(Cu4 I32 Sb4), 0.5(H2 O), 2(C6 H16 N2)'
_chemical_formula_sum            'C12 H33 Cu I8 N4 O0.50 Sb'
_chemical_formula_weight         1441.91
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.934(5)
_cell_length_b                   19.721(6)
_cell_length_c                   18.703(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.809(4)
_cell_angle_gamma                90.00
_cell_volume                     6246(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3907
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.47
_cell_measurement_theta_min      2.41
_exptl_absorpt_coefficient_mu    9.465
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5036
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1117 before and 0.0598 after correction.
The Ratio of minimum to maximum transmission is 0.6758.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    3.067
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5128
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0850
_diffrn_reflns_av_unetI/netI     0.0788
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            45741
_diffrn_reflns_theta_full        25.58
_diffrn_reflns_theta_max         25.58
_diffrn_reflns_theta_min         1.50
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                6901
_reflns_number_total             11566
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         2.051
_refine_diff_density_min         -1.435
_refine_diff_density_rms         0.285
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         11566
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0441
_refine_ls_restrained_S_all      0.987
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0276P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0939
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(N4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
3.a Free rotating group:
 O1(H1D,H1E)
3.b Ternary CH refined with riding coordinates:
 C1(H1), C4(H4), C5(H5), C7(H7), C9(H9), C11(H11), C12(H12), C23(H23)
3.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C6(H6D,H6E), C8(H8A,H8B), C10(H10A,H10B), C13(H13A,
 H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B),
 C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B),
  C24(H24A,H24B)
3.d Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), N2(H2C,H2D,H2E), N3(H3C,H3D,H3E), N4(H4A,H4B,H4C), N5(H5A,
 H5B,H5C), N6(H6A,H6B,H6C), N7(H7A,H7B,H7C), N8(H8C,H8D,H8E)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Sb1 Sb 0.24754(5) 0.26352(4) 0.49073(4) 0.01560(18) Uani 1 d . . . .
Sb2 Sb 0.75623(4) 0.23724(4) 0.52982(4) 0.01526(19) Uani 1 d . . . .
I1 I 0.60256(4) 0.25138(4) 0.42158(4) 0.01951(19) Uani 1 d . . . .
I2 I 0.09727(4) 0.25989(4) 0.40998(4) 0.01987(19) Uani 1 d . . . .
I3 I 0.52480(5) 0.37737(4) 0.25308(4) 0.0197(2) Uani 1 d . . . .
I4 I 0.51309(5) 0.13356(4) 0.25518(4) 0.0188(2) Uani 1 d . . . .
I5 I 0.40035(4) 0.24961(5) 0.58064(4) 0.0223(2) Uani 1 d . . . .
I6 I 0.34180(4) 0.25767(4) 0.34903(4) 0.01970(19) Uani 1 d . . . .
I7 I 0.24225(5) 0.10200(4) 0.49094(4) 0.0197(2) Uani 1 d . . . .
I8 I 0.25123(5) 0.41025(4) 0.48279(4) 0.0218(2) Uani 1 d . . . .
I9 I 0.87864(5) 0.22836(4) 0.63378(4) 0.0219(2) Uani 1 d . . . .
I10 I 0.47394(5) 0.36792(4) 0.75199(4) 0.0207(2) Uani 1 d . . . .
I11 I 0.15107(5) 0.26831(5) 0.61962(4) 0.0223(2) Uani 1 d . . . .
I12 I 0.47237(5) 0.12386(5) 0.75469(4) 0.0224(2) Uani 1 d . . . .
I13 I 0.64606(5) 0.24538(5) 0.66496(4) 0.0229(2) Uani 1 d . . . .
I14 I 0.75762(5) 0.39807(4) 0.52945(5) 0.0225(2) Uani 1 d . . . .
I15 I 0.74620(5) 0.09121(5) 0.51575(5) 0.0251(2) Uani 1 d . . . .
I16 I 0.87093(5) 0.24429(5) 0.41941(4) 0.0269(2) Uani 1 d . . . .
Cu1 Cu 0.50200(11) 0.25766(9) 0.30206(9) 0.0377(4) Uani 1 d . . . .
O1 O 0.7922(5) 0.2529(5) 0.2523(4) 0.030(2) Uani 1 d . . . .
H1D H 0.8352 0.2769 0.2505 0.045 Uiso 1 d . . G .
H1E H 0.7649 0.2653 0.2147 0.045 Uiso 1 d . . G .
N1 N 0.5460(6) 0.3748(5) 0.5671(5) 0.022(3) Uani 1 d . . . .
H1A H 0.5328 0.3371 0.5415 0.026 Uiso 1 calc . . GR .
H1B H 0.5339 0.3683 0.6138 0.026 Uiso 1 calc . . GR .
H1C H 0.5988 0.3827 0.5633 0.026 Uiso 1 calc . . GR .
N2 N 0.4510(6) 0.1267(5) 0.4400(5) 0.020(2) Uani 1 d . . . .
H2C H 0.4628 0.1358 0.3936 0.024 Uiso 1 calc . . GR .
H2D H 0.4641 0.1631 0.4677 0.024 Uiso 1 calc . . GR .
H2E H 0.3983 0.1184 0.4435 0.024 Uiso 1 calc . . GR .
N3 N 0.0400(6) 0.1290(5) 0.5603(5) 0.020(2) Uani 1 d . . . U
H3C H 0.0892 0.1297 0.5414 0.024 Uiso 1 calc . . GR .
H3D H 0.0440 0.1300 0.6089 0.024 Uiso 1 calc . . GR .
H3E H 0.0124 0.1659 0.5447 0.024 Uiso 1 calc . . GR .
N4 N 0.8182(6) 0.6172(5) 0.7062(5) 0.017(2) Uani 1 d . . . U
H4A H 0.8156 0.6056 0.6592 0.020 Uiso 1 calc . . GR .
H4B H 0.8691 0.6272 0.7186 0.020 Uiso 1 calc . . GR .
H4C H 0.7872 0.6541 0.7139 0.020 Uiso 1 calc . . GR .
N5 N 0.6783(6) 0.3709(5) 0.8031(6) 0.028(3) Uani 1 d . . . .
H5A H 0.6268 0.3625 0.7916 0.033 Uiso 1 calc . . GR .
H5B H 0.6829 0.3801 0.8506 0.033 Uiso 1 calc . . GR .
H5C H 0.7079 0.3338 0.7926 0.033 Uiso 1 calc . . GR .
N6 N 0.7247(6) 0.3734(5) 0.3217(6) 0.026(3) Uani 1 d . . . .
H6A H 0.7487 0.3375 0.3005 0.031 Uiso 1 calc . . GR .
H6B H 0.6720 0.3724 0.3114 0.031 Uiso 1 calc . . GR .
H6C H 0.7324 0.3711 0.3699 0.031 Uiso 1 calc . . GR .
C1 C 0.7439(7) 0.5658(6) 0.2170(6) 0.015(3) Uani 1 d . . . .
H1 H 0.6880 0.5632 0.1993 0.018 Uiso 1 calc . . R .
N7 N 0.7799(6) 0.6306(5) 0.1899(5) 0.023(3) Uani 1 d . . . .
H7A H 0.7774 0.6312 0.1413 0.028 Uiso 1 calc . . GR .
H7B H 0.8312 0.6331 0.2047 0.028 Uiso 1 calc . . GR .
H7C H 0.7528 0.6667 0.2074 0.028 Uiso 1 calc . . GR .
C2 C 0.5323(9) 0.4982(6) 0.5739(7) 0.024(3) Uani 1 d . . . .
H2A H 0.5898 0.5016 0.5660 0.029 Uiso 1 calc . . R .
H2B H 0.5233 0.4957 0.6261 0.029 Uiso 1 calc . . R .
C3 C 0.8270(8) 0.4940(6) 0.7233(7) 0.023(3) Uani 1 d . . . .
H3A H 0.8146 0.4889 0.6717 0.027 Uiso 1 calc . . R .
H3B H 0.8852 0.4967 0.7292 0.027 Uiso 1 calc . . R .
N8 N 0.9746(6) 0.3670(6) 0.5565(6) 0.029(3) Uani 1 d . . . .
H8C H 0.9881 0.3319 0.5275 0.035 Uiso 1 calc . . GR .
H8D H 0.9210 0.3707 0.5577 0.035 Uiso 1 calc . . GR .
H8E H 0.9937 0.3592 0.6015 0.035 Uiso 1 calc . . GR .
C4 C 0.7898(7) 0.5589(6) 0.7509(7) 0.018(3) Uani 1 d . . . .
H4 H 0.8074 0.5662 0.8016 0.021 Uiso 1 calc . . R .
C5 C 0.7069(7) 0.4304(6) 0.7609(7) 0.016(3) Uani 1 d . . . .
H5 H 0.6898 0.4240 0.7100 0.019 Uiso 1 calc . . R .
C6 C 0.9845(8) 0.4422(7) 0.4523(6) 0.023(3) Uani 1 d . . . .
H6D H 0.9261 0.4430 0.4487 0.028 Uiso 1 calc . . R .
H6E H 1.0038 0.4040 0.4229 0.028 Uiso 1 calc . . R .
C7 C 0.4999(8) 0.4358(6) 0.5378(7) 0.019(3) Uani 1 d . . . .
H7 H 0.4426 0.4307 0.5488 0.023 Uiso 1 calc . . R .
C8 C 0.7964(7) 0.4329(7) 0.7636(7) 0.024(3) Uani 1 d . . . .
H8A H 0.8179 0.3910 0.7423 0.028 Uiso 1 calc . . R .
H8B H 0.8147 0.4351 0.8141 0.028 Uiso 1 calc . . R .
C9 C 0.4963(8) 0.0662(6) 0.4648(7) 0.018(3) Uani 1 d . . . .
H9 H 0.5524 0.0722 0.4502 0.022 Uiso 1 calc . . R .
C10 C 0.5355(8) -0.0033(6) 0.5716(7) 0.023(3) Uani 1 d . . . .
H10A H 0.5928 0.0002 0.5628 0.027 Uiso 1 calc . . R .
H10B H 0.5281 -0.0075 0.6238 0.027 Uiso 1 calc . . R .
C11 C 0.7593(8) 0.4381(6) 0.2941(7) 0.019(3) Uani 1 d . . . U
H11 H 0.8153 0.4414 0.3115 0.023 Uiso 1 calc . . R .
C12 C 1.0094(8) 0.4321(6) 0.5281(7) 0.019(3) Uani 1 d . . . .
H12 H 1.0683 0.4291 0.5308 0.023 Uiso 1 calc . . R .
C13 C 0.7441(8) 0.5649(7) 0.2957(6) 0.023(3) Uani 1 d . . . .
H13A H 0.7109 0.6024 0.3134 0.027 Uiso 1 calc . . R .
H13B H 0.7986 0.5720 0.3139 0.027 Uiso 1 calc . . R .
C14 C 0.0408(8) 0.0037(6) 0.5706(7) 0.021(3) Uani 1 d . . . .
H14A H 0.0385 0.0063 0.6234 0.025 Uiso 1 calc . . R .
H14B H 0.0969 0.0039 0.5567 0.025 Uiso 1 calc . . R .
C15 C 0.7131(8) 0.4983(6) 0.3238(6) 0.018(3) Uani 1 d . . . .
H15A H 0.6566 0.4937 0.3102 0.022 Uiso 1 calc . . R .
H15B H 0.7171 0.4982 0.3767 0.022 Uiso 1 calc . . R .
C16 C 0.6707(8) 0.4957(7) 0.7881(7) 0.027(3) Uani 1 d . . . .
H16A H 0.6124 0.4929 0.7836 0.032 Uiso 1 calc . . R .
H16B H 0.6843 0.5014 0.8394 0.032 Uiso 1 calc . . R .
C17 C 0.0008(9) -0.0624(7) 0.5443(7) 0.028(4) Uani 1 d . . . .
H17A H 0.0291 -0.1021 0.5645 0.034 Uiso 1 calc . . R .
H17B H -0.0545 -0.0639 0.5607 0.034 Uiso 1 calc . . R .
C18 C 0.7907(8) 0.5052(7) 0.1850(7) 0.024(3) Uani 1 d . . . .
H18A H 0.7859 0.5058 0.1321 0.029 Uiso 1 calc . . R .
H18B H 0.8473 0.5093 0.1981 0.029 Uiso 1 calc . . R .
C19 C 0.5106(9) 0.4385(7) 0.4582(7) 0.027(4) Uani 1 d . . . .
H19A H 0.4887 0.3967 0.4361 0.033 Uiso 1 calc . . R .
H19B H 0.5676 0.4407 0.4473 0.033 Uiso 1 calc . . R .
C20 C 0.7584(9) 0.4395(7) 0.2133(7) 0.030(4) Uani 1 d . . . .
H20A H 0.7905 0.4013 0.1953 0.036 Uiso 1 calc . . R .
H20B H 0.7036 0.4333 0.1955 0.036 Uiso 1 calc . . R .
C21 C 0.6986(8) 0.5552(7) 0.7482(8) 0.029(4) Uani 1 d . . . .
H21A H 0.6762 0.5970 0.7692 0.034 Uiso 1 calc . . R .
H21B H 0.6802 0.5522 0.6978 0.034 Uiso 1 calc . . R .
C22 C 0.4948(9) 0.0608(7) 0.5450(7) 0.029(4) Uani 1 d . . . .
H22A H 0.4393 0.0608 0.5610 0.035 Uiso 1 calc . . R .
H22B H 0.5214 0.1008 0.5663 0.035 Uiso 1 calc . . R .
C23 C -0.0024(8) 0.0650(7) 0.5370(7) 0.024(3) Uani 1 d . . . .
H23 H -0.0583 0.0662 0.5535 0.029 Uiso 1 calc . . R .
C24 C 0.9816(10) 0.4898(7) 0.5766(7) 0.036(4) Uani 1 d . . . .
H24A H 1.0006 0.4820 0.6262 0.044 Uiso 1 calc . . R .
H24B H 0.9232 0.4916 0.5767 0.044 Uiso 1 calc . . R .
Cu2 Cu 0.49723(10) 0.24386(9) 0.71080(10) 0.0376(4) Uani 1 d . . . .


_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
Sb1 I2 2.9417(12) . ?
Sb1 I5 3.0785(12) . ?
Sb1 I6 3.1152(13) . ?
Sb1 I7 3.1866(15) . ?
Sb1 I8 2.8983(15) . ?
Sb1 I11 2.9326(13) . ?
Sb2 I1 3.2862(12) . ?
Sb2 I9 2.8275(12) . ?
Sb2 I13 3.1666(13) . ?
Sb2 I14 3.1720(15) . ?
Sb2 I15 2.8967(15) . ?
Sb2 I16 2.8584(13) . ?
I1 Cu1 2.7939(19) . ?
I3 Cu1 2.564(2) . ?
I4 Cu1 2.607(2) . ?
I5 Cu2 2.919(2) . ?
I6 Cu1 2.863(2) . ?
I10 Cu2 2.597(2) . ?
I12 Cu2 2.542(2) . ?
I13 Cu2 2.6738(19) . ?
I16 Cu2 4.482(2) 4_665 ?
Cu1 I9 3.763(2) 4_565 ?
Cu1 I11 4.304(2) 4_665 ?
O1 H1D 0.8699 . ?
O1 H1E 0.8699 . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
N1 C7 1.532(15) . ?
N2 H2C 0.9100 . ?
N2 H2D 0.9100 . ?
N2 H2E 0.9100 . ?
N2 C9 1.489(15) . ?
N3 H3C 0.9100 . ?
N3 H3D 0.9100 . ?
N3 H3E 0.9100 . ?
N3 C23 1.513(15) . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 H4C 0.9100 . ?
N4 C4 1.505(15) . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N5 H5C 0.9100 . ?
N5 C5 1.498(15) . ?
N6 H6A 0.9100 . ?
N6 H6B 0.9100 . ?
N6 H6C 0.9100 . ?
N6 C11 1.498(15) . ?
C1 H1 1.0000 . ?
C1 N7 1.506(15) . ?
C1 C13 1.472(16) . ?
C1 C18 1.559(17) . ?
N7 H7A 0.9100 . ?
N7 H7B 0.9100 . ?
N7 H7C 0.9100 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C7 1.504(17) . ?
C2 C19 1.560(17) 3_666 ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.520(17) . ?
C3 C8 1.517(17) . ?
N8 H8C 0.9100 . ?
N8 H8D 0.9100 . ?
N8 H8E 0.9100 . ?
N8 C12 1.513(16) . ?
C4 H4 1.0000 . ?
C4 C21 1.546(17) . ?
C5 H5 1.0000 . ?
C5 C8 1.517(15) . ?
C5 C16 1.518(17) . ?
C6 H6D 0.9900 . ?
C6 H6E 0.9900 . ?
C6 C12 1.488(17) . ?
C6 C24 1.558(18) 3_766 ?
C7 H7 1.0000 . ?
C7 C19 1.503(17) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9 1.0000 . ?
C9 C10 1.509(17) 3_656 ?
C9 C22 1.505(17) . ?
C10 C9 1.509(17) 3_656 ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C22 1.520(17) . ?
C11 H11 1.0000 . ?
C11 C15 1.531(17) . ?
C11 C20 1.511(17) . ?
C12 H12 1.0000 . ?
C12 C24 1.534(18) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C15 1.511(17) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C17 1.545(18) . ?
C14 C23 1.543(18) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C21 1.471(18) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C23 1.523(17) 3_556 ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C20 1.506(18) . ?
C19 C2 1.560(17) 3_666 ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C17 1.523(17) 3_556 ?
C23 H23 1.0000 . ?
C24 C6 1.558(18) 3_766 ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
Cu2 I2 4.071(2) 4_666 ?

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
I2 Sb1 I5 173.08(4) . . ?
I2 Sb1 I6 90.70(4) . . ?
I2 Sb1 I7 87.26(3) . . ?
I5 Sb1 I6 91.41(4) . . ?
I5 Sb1 I7 86.20(3) . . ?
I6 Sb1 I7 88.78(3) . . ?
I8 Sb1 I2 90.98(3) . . ?
I8 Sb1 I5 95.65(3) . . ?
I8 Sb1 I6 88.95(3) . . ?
I8 Sb1 I7 177.12(4) . . ?
I8 Sb1 I11 91.30(3) . . ?
I11 Sb1 I2 86.27(4) . . ?
I11 Sb1 I5 91.58(4) . . ?
I11 Sb1 I6 176.97(3) . . ?
I11 Sb1 I7 90.87(3) . . ?
I9 Sb2 I1 174.50(4) . . ?
I9 Sb2 I13 83.61(4) . . ?
I9 Sb2 I14 93.33(3) . . ?
I9 Sb2 I15 92.43(3) . . ?
I9 Sb2 I16 90.04(4) . . ?
I13 Sb2 I1 90.98(4) . . ?
I13 Sb2 I14 87.45(3) . . ?
I14 Sb2 I1 85.39(3) . . ?
I15 Sb2 I1 89.05(3) . . ?
I15 Sb2 I13 95.08(3) . . ?
I15 Sb2 I14 173.94(4) . . ?
I16 Sb2 I1 95.23(4) . . ?
I16 Sb2 I13 171.19(4) . . ?
I16 Sb2 I14 86.83(3) . . ?
I16 Sb2 I15 91.28(4) . . ?
Cu1 I1 Sb2 164.83(5) . . ?
Cu2 I5 Sb1 156.55(5) . . ?
Cu1 I6 Sb1 139.47(4) . . ?
Cu2 I13 Sb2 145.49(5) . . ?
Sb2 I16 Cu2 165.69(4) . 4_665 ?
I1 Cu1 I6 108.90(6) . . ?
I1 Cu1 I9 175.88(7) . 4_565 ?
I1 Cu1 I11 105.75(6) . 4_665 ?
I3 Cu1 I1 103.51(7) . . ?
I3 Cu1 I4 137.08(8) . . ?
I3 Cu1 I6 104.94(7) . . ?
I3 Cu1 I9 73.64(5) . 4_565 ?
I3 Cu1 I11 74.53(5) . 4_665 ?
I4 Cu1 I1 100.45(7) . . ?
I4 Cu1 I6 100.15(6) . . ?
I4 Cu1 I9 80.17(5) . 4_565 ?
I4 Cu1 I11 64.90(4) . 4_665 ?
I6 Cu1 I9 74.90(5) . 4_565 ?
I6 Cu1 I11 144.31(6) . 4_665 ?
I9 Cu1 I11 70.76(4) 4_565 4_665 ?
H1D O1 H1E 104.5 . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C7 N1 H1A 109.5 . . ?
C7 N1 H1B 109.5 . . ?
C7 N1 H1C 109.5 . . ?
H2C N2 H2D 109.5 . . ?
H2C N2 H2E 109.5 . . ?
H2D N2 H2E 109.5 . . ?
C9 N2 H2C 109.5 . . ?
C9 N2 H2D 109.5 . . ?
C9 N2 H2E 109.5 . . ?
H3C N3 H3D 109.5 . . ?
H3C N3 H3E 109.5 . . ?
H3D N3 H3E 109.5 . . ?
C23 N3 H3C 109.5 . . ?
C23 N3 H3D 109.5 . . ?
C23 N3 H3E 109.5 . . ?
H4A N4 H4B 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
C4 N4 H4A 109.5 . . ?
C4 N4 H4B 109.5 . . ?
C4 N4 H4C 109.5 . . ?
H5A N5 H5B 109.5 . . ?
H5A N5 H5C 109.5 . . ?
H5B N5 H5C 109.5 . . ?
C5 N5 H5A 109.5 . . ?
C5 N5 H5B 109.5 . . ?
C5 N5 H5C 109.5 . . ?
H6A N6 H6B 109.5 . . ?
H6A N6 H6C 109.5 . . ?
H6B N6 H6C 109.5 . . ?
C11 N6 H6A 109.5 . . ?
C11 N6 H6B 109.5 . . ?
C11 N6 H6C 109.5 . . ?
N7 C1 H1 108.6 . . ?
N7 C1 C18 108.2(10) . . ?
C13 C1 H1 108.6 . . ?
C13 C1 N7 110.6(10) . . ?
C13 C1 C18 112.4(10) . . ?
C18 C1 H1 108.6 . . ?
C1 N7 H7A 109.5 . . ?
C1 N7 H7B 109.5 . . ?
C1 N7 H7C 109.5 . . ?
H7A N7 H7B 109.5 . . ?
H7A N7 H7C 109.5 . . ?
H7B N7 H7C 109.5 . . ?
H2A C2 H2B 108.4 . . ?
C7 C2 H2A 110.0 . . ?
C7 C2 H2B 110.0 . . ?
C7 C2 C19 108.5(11) . 3_666 ?
C19 C2 H2A 110.0 3_666 . ?
C19 C2 H2B 110.0 3_666 . ?
H3A C3 H3B 108.1 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C8 C3 H3A 109.5 . . ?
C8 C3 H3B 109.5 . . ?
C8 C3 C4 110.7(11) . . ?
H8C N8 H8D 109.5 . . ?
H8C N8 H8E 109.5 . . ?
H8D N8 H8E 109.5 . . ?
C12 N8 H8C 109.5 . . ?
C12 N8 H8D 109.5 . . ?
C12 N8 H8E 109.5 . . ?
N4 C4 C3 108.4(10) . . ?
N4 C4 H4 108.8 . . ?
N4 C4 C21 110.2(10) . . ?
C3 C4 H4 108.8 . . ?
C3 C4 C21 111.6(11) . . ?
C21 C4 H4 108.8 . . ?
N5 C5 H5 108.2 . . ?
N5 C5 C8 109.7(10) . . ?
N5 C5 C16 110.7(11) . . ?
C8 C5 H5 108.2 . . ?
C8 C5 C16 111.7(11) . . ?
C16 C5 H5 108.2 . . ?
H6D C6 H6E 108.1 . . ?
C12 C6 H6D 109.6 . . ?
C12 C6 H6E 109.6 . . ?
C12 C6 C24 110.2(11) . 3_766 ?
C24 C6 H6D 109.6 3_766 . ?
C24 C6 H6E 109.6 3_766 . ?
N1 C7 H7 109.8 . . ?
C2 C7 N1 107.6(10) . . ?
C2 C7 H7 109.8 . . ?
C19 C7 N1 108.3(10) . . ?
C19 C7 C2 111.7(11) . . ?
C19 C7 H7 109.8 . . ?
C3 C8 H8A 109.4 . . ?
C3 C8 H8B 109.4 . . ?
C5 C8 C3 111.0(11) . . ?
C5 C8 H8A 109.4 . . ?
C5 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
N2 C9 H9 108.0 . . ?
N2 C9 C10 109.9(10) . 3_656 ?
N2 C9 C22 110.6(11) . . ?
C10 C9 H9 108.0 3_656 . ?
C22 C9 H9 108.0 . . ?
C22 C9 C10 112.3(11) . 3_656 ?
C9 C10 H10A 109.2 3_656 . ?
C9 C10 H10B 109.2 3_656 . ?
C9 C10 C22 112.3(11) 3_656 . ?
H10A C10 H10B 107.9 . . ?
C22 C10 H10A 109.2 . . ?
C22 C10 H10B 109.2 . . ?
N6 C11 H11 108.6 . . ?
N6 C11 C15 109.4(11) . . ?
N6 C11 C20 111.2(11) . . ?
C15 C11 H11 108.6 . . ?
C20 C11 H11 108.6 . . ?
C20 C11 C15 110.5(11) . . ?
N8 C12 H12 109.0 . . ?
N8 C12 C24 107.3(11) . . ?
C6 C12 N8 110.0(10) . . ?
C6 C12 H12 109.0 . . ?
C6 C12 C24 112.3(11) . . ?
C24 C12 H12 109.0 . . ?
C1 C13 H13A 109.4 . . ?
C1 C13 H13B 109.4 . . ?
C1 C13 C15 111.3(11) . . ?
H13A C13 H13B 108.0 . . ?
C15 C13 H13A 109.4 . . ?
C15 C13 H13B 109.4 . . ?
H14A C14 H14B 108.3 . . ?
C17 C14 H14A 109.8 . . ?
C17 C14 H14B 109.8 . . ?
C23 C14 H14A 109.8 . . ?
C23 C14 H14B 109.8 . . ?
C23 C14 C17 109.2(11) . . ?
C11 C15 H15A 109.3 . . ?
C11 C15 H15B 109.3 . . ?
C13 C15 C11 111.4(11) . . ?
C13 C15 H15A 109.3 . . ?
C13 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C5 C16 H16A 109.2 . . ?
C5 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C21 C16 C5 111.9(12) . . ?
C21 C16 H16A 109.2 . . ?
C21 C16 H16B 109.2 . . ?
C14 C17 H17A 109.8 . . ?
C14 C17 H17B 109.8 . . ?
H17A C17 H17B 108.2 . . ?
C23 C17 C14 109.4(11) 3_556 . ?
C23 C17 H17A 109.8 3_556 . ?
C23 C17 H17B 109.8 3_556 . ?
C1 C18 H18A 109.7 . . ?
C1 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
C20 C18 C1 109.6(11) . . ?
C20 C18 H18A 109.7 . . ?
C20 C18 H18B 109.7 . . ?
C2 C19 H19A 109.6 3_666 . ?
C2 C19 H19B 109.6 3_666 . ?
C7 C19 C2 110.3(11) . 3_666 ?
C7 C19 H19A 109.6 . . ?
C7 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
C11 C20 H20A 109.3 . . ?
C11 C20 H20B 109.3 . . ?
C18 C20 C11 111.7(11) . . ?
C18 C20 H20A 109.3 . . ?
C18 C20 H20B 109.3 . . ?
H20A C20 H20B 107.9 . . ?
C4 C21 H21A 109.6 . . ?
C4 C21 H21B 109.6 . . ?
C16 C21 C4 110.4(11) . . ?
C16 C21 H21A 109.6 . . ?
C16 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
C9 C22 C10 111.8(11) . . ?
C9 C22 H22A 109.3 . . ?
C9 C22 H22B 109.3 . . ?
C10 C22 H22A 109.3 . . ?
C10 C22 H22B 109.3 . . ?
H22A C22 H22B 107.9 . . ?
N3 C23 C14 108.5(10) . . ?
N3 C23 C17 107.5(11) . 3_556 ?
N3 C23 H23 109.8 . . ?
C14 C23 H23 109.8 . . ?
C17 C23 C14 111.4(11) 3_556 . ?
C17 C23 H23 109.8 3_556 . ?
C6 C24 H24A 110.0 3_766 . ?
C6 C24 H24B 110.0 3_766 . ?
C12 C24 C6 108.5(12) . 3_766 ?
C12 C24 H24A 110.0 . . ?
C12 C24 H24B 110.0 . . ?
H24A C24 H24B 108.4 . . ?
I5 Cu2 I2 170.29(6) . 4_666 ?
I10 Cu2 I2 78.97(5) . 4_666 ?
I10 Cu2 I5 97.17(6) . . ?
I10 Cu2 I13 103.44(7) . . ?
I12 Cu2 I2 75.90(5) . 4_666 ?
I12 Cu2 I5 102.23(7) . . ?
I12 Cu2 I10 139.01(8) . . ?
I12 Cu2 I13 105.98(7) . . ?
I13 Cu2 I2 84.93(5) . 4_666 ?
I13 Cu2 I5 104.68(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 2143411'
loop_
_audit_author_name
_audit_author_address
'Qianwen Li'
;Xian Jiaotong University
China
;
_audit_update_record             
;
2023-01-20 deposited with the CCDC.	2023-02-17 downloaded from the CCDC.
;
_audit_creation_date             2023-01-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        (CA)4CuSbI8H2O
_chemical_formula_moiety         'Cu I8 Sb, H2 O, 4(C6 H14 N)'
_chemical_formula_sum            'C24 H58 Cu I8 N4 O Sb'
_chemical_formula_weight         1619.23
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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                   32.362(10)
_cell_length_b                   8.491(2)
_cell_length_c                   19.599(6)
_cell_angle_alpha                90
_cell_angle_beta                 125.168(3)
_cell_angle_gamma                90
_cell_volume                     4402(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2478
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.29
_cell_measurement_theta_min      2.63
_shelx_estimated_absorpt_T_max   0.284
_shelx_estimated_absorpt_T_min   0.134
_exptl_absorpt_coefficient_mu    6.729
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0986 before and 0.0592 after correction.
The Ratio of minimum to maximum transmission is 0.7160.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.443
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2968
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_av_unetI/netI     0.0698
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15389
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_min         1.539
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_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                2592
_reflns_number_total             4022
_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 V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.836
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.241
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         4022
_refine_ls_number_restraints     86
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0483
_refine_ls_restrained_S_all      1.018
_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)+(0.0525P)²+70.1175P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1274
_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,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 C2-C8
 1.53 with sigma of 0.02
 C3-C1
 1.53 with sigma of 0.02
 C1-C3
 1.53 with sigma of 0.02
 C3-C12
 1.53 with sigma of 0.02
 C12-C5
 1.53 with sigma of 0.02
 C6-C5
 1.53 with sigma of 0.02
 C10-C6
 1.53 with sigma of 0.02
 C1-C10
 1.53 with sigma of 0.02
 C2-C11
 1.53 with sigma of 0.02
 C11-C7
 1.53 with sigma of 0.02
 C7-C4
 1.53 with sigma of 0.02
 C4-C9
 1.53 with sigma of 0.02
 C9-C8
 1.53 with sigma of 0.02
 C8-C2
 1.53 with sigma of 0.02
 C8-C2 \\sim C2-C11 \\sim C9-C8 \\sim C9-C4 \\sim C7-C4 \\sim C7-C11 \\sim
C10-C1 \\sim C3-C1 \\sim C3-C12 ~
 C5-C12 \\sim C6-C5 \\sim C6-C10
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: Cu1(0.5)
5.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2)
5.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B),
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B)
5.c Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), N2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Sb1 Sb 0.5000 0.5000 0.5000 0.0230(3) Uani 1 2 d S . P . .
I1 I 0.48248(3) 0.70641(10) 0.60664(5) 0.0269(2) Uani 1 1 d . . . . .
I2 I 0.38734(3) 0.48600(10) 0.36140(5) 0.0284(2) Uani 1 1 d . . . . .
I3 I 0.49070(3) 0.20594(10) 0.57602(5) 0.0302(2) Uani 1 1 d . . . . .
I4 I 0.41073(3) 0.99772(11) 0.67619(5) 0.0321(2) Uani 1 1 d . . . . .
Cu1 Cu 0.49462(14) 0.9530(5) 0.7044(3) 0.0523(11) Uani 0.5 1 d . . P . .
O1 O 0.5000 0.3683(16) 0.7500 0.032(3) Uani 1 2 d S T P . .
H1D H 0.497(6) 0.313(17) 0.780(9) 0.047 Uiso 1 1 d . U . . .
N1 N 0.5902(4) -0.0654(12) 0.6427(7) 0.031(3) Uani 1 1 d . . . . .
H1A H 0.5616 -0.0441 0.5914 0.038 Uiso 1 1 calc R U . . .
H1B H 0.5850 -0.0418 0.6825 0.038 Uiso 1 1 calc R U . . .
H1C H 0.5979 -0.1694 0.6460 0.038 Uiso 1 1 calc R U . . .
N2 N 0.5867(4) 0.5554(12) 0.8030(6) 0.030(3) Uani 1 1 d . . . . .
H2A H 0.5866 0.5685 0.7568 0.036 Uiso 1 1 calc R U . . .
H2B H 0.5845 0.6510 0.8216 0.036 Uiso 1 1 calc R U . . .
H2C H 0.5598 0.4949 0.7899 0.036 Uiso 1 1 calc R U . . .
C1 C 0.6334(4) 0.0329(15) 0.6566(6) 0.033(3) Uani 1 1 d D . . . .
H1 H 0.6290 0.1444 0.6678 0.040 Uiso 1 1 calc R U . . .
C2 C 0.6350(4) 0.4752(14) 0.8703(7) 0.028(3) Uani 1 1 d D . . . .
H2 H 0.6385 0.3754 0.8470 0.034 Uiso 1 1 calc R U . . .
C3 C 0.6339(4) 0.0279(16) 0.5798(7) 0.038(3) Uani 1 1 d D . . . .
H3A H 0.6014 0.0688 0.5312 0.045 Uiso 1 1 calc R U . . .
H3B H 0.6376 -0.0825 0.5678 0.045 Uiso 1 1 calc R U . . .
C4 C 0.7281(4) 0.4609(17) 1.0371(8) 0.045(4) Uani 1 1 d D . . . .
H4A H 0.7273 0.5577 1.0645 0.054 Uiso 1 1 calc R U . . .
H4B H 0.7595 0.4030 1.0780 0.054 Uiso 1 1 calc R U . . .
C5 C 0.7273(4) 0.0705(18) 0.6693(6) 0.042(4) Uani 1 1 d D . . . .
H5A H 0.7350 -0.0356 0.6586 0.050 Uiso 1 1 calc R U . . .
H5B H 0.7543 0.1429 0.6799 0.050 Uiso 1 1 calc R U . . .
C6 C 0.7267(6) 0.064(2) 0.7460(8) 0.058(5) Uani 1 1 d D U . . .
H6A H 0.7246 0.1731 0.7622 0.070 Uiso 1 1 calc R U . . .
H6B H 0.7587 0.0175 0.7928 0.070 Uiso 1 1 calc R U . . .
C7 C 0.7282(4) 0.5055(19) 0.9625(7) 0.050(4) Uani 1 1 d D . . . .
H7A H 0.7565 0.5791 0.9805 0.060 Uiso 1 1 calc R U . . .
H7B H 0.7338 0.4098 0.9399 0.060 Uiso 1 1 calc R U . . .
C8 C 0.6329(4) 0.4343(17) 0.9435(7) 0.041(4) Uani 1 1 d D . . . .
H8A H 0.6048 0.3602 0.9254 0.049 Uiso 1 1 calc R U . . .
H8B H 0.6271 0.5307 0.9652 0.049 Uiso 1 1 calc R U . . .
C9 C 0.6828(4) 0.3590(16) 1.0116(8) 0.041(4) Uani 1 1 d D . . . .
H9A H 0.6825 0.3391 1.0611 0.049 Uiso 1 1 calc R U . . .
H9B H 0.6862 0.2561 0.9915 0.049 Uiso 1 1 calc R U . . .
C10 C 0.6827(4) -0.0311(18) 0.7316(7) 0.048(4) Uani 1 1 d D . . . .
H10A H 0.6866 -0.1428 0.7220 0.058 Uiso 1 1 calc R U . . .
H10B H 0.6823 -0.0255 0.7817 0.058 Uiso 1 1 calc R U . . .
C11 C 0.6790(3) 0.5821(15) 0.8944(8) 0.037(3) Uani 1 1 d D . . . .
H11A H 0.6794 0.6023 0.8451 0.044 Uiso 1 1 calc R U . . .
H11B H 0.6751 0.6843 0.9145 0.044 Uiso 1 1 calc R U . . .
C12 C 0.6771(4) 0.1258(15) 0.5928(8) 0.044(4) Uani 1 1 d D . . . .
H12A H 0.6718 0.2378 0.5997 0.053 Uiso 1 1 calc R U . . .
H12B H 0.6777 0.1170 0.5430 0.053 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 I1 3.0210(10) . ?
Sb1 I1 3.0210(10) 5_666 ?
Sb1 I2 3.0457(11) . ?
Sb1 I2 3.0458(11) 5_666 ?
Sb1 I3 3.0101(11) 5_666 ?
Sb1 I3 3.0101(11) . ?
I1 Cu1 2.709(4) . ?
I3 Cu1 3.254(5) 1_545 ?
I4 Cu1 2.468(4) . ?
I4 Cu1 2.597(4) 2_656 ?
Cu1 I4 2.598(4) 2_656 ?
O1 H1D 0.81(13) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
N1 C1 1.513(15) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 H2C 0.9100 . ?
N2 C2 1.508(15) . ?
C1 H1 1.0000 . ?
C1 C3 1.515(7) . ?
C1 C10 1.517(7) . ?
C2 H2 1.0000 . ?
C2 C8 1.516(7) . ?
C2 C11 1.516(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C12 1.516(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C7 1.514(7) . ?
C4 C9 1.517(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.515(7) . ?
C5 C12 1.517(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C10 1.517(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C11 1.513(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.520(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 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
I1 Sb1 I1 180.0 . 5_666 ?
I1 Sb1 I2 88.02(3) 5_666 . ?
I1 Sb1 I2 88.02(3) . 5_666 ?
I1 Sb1 I2 91.98(3) 5_666 5_666 ?
I1 Sb1 I2 91.98(3) . . ?
I2 Sb1 I2 180.0 . 5_666 ?
I3 Sb1 I1 88.47(3) 5_666 . ?
I3 Sb1 I1 88.47(3) . 5_666 ?
I3 Sb1 I1 91.53(3) . . ?
I3 Sb1 I1 91.53(3) 5_666 5_666 ?
I3 Sb1 I2 90.03(3) 5_666 . ?
I3 Sb1 I2 90.03(3) . 5_666 ?
I3 Sb1 I2 89.97(3) . . ?
I3 Sb1 I2 89.97(3) 5_666 5_666 ?
I3 Sb1 I3 180.00(4) 5_666 . ?
Cu1 I1 Sb1 158.26(9) . . ?
Sb1 I3 Cu1 163.65(7) . 1_545 ?
Cu1 I4 Cu1 37.05(19) . 2_656 ?
I4 Cu1 I1 111.44(13) 2_656 . ?
I4 Cu1 I1 105.53(13) . . ?
I4 Cu1 I4 138.88(17) . 2_656 ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C2 N2 H2A 109.5 . . ?
C2 N2 H2B 109.5 . . ?
C2 N2 H2C 109.5 . . ?
N1 C1 H1 109.2 . . ?
N1 C1 C3 110.1(9) . . ?
N1 C1 C10 108.9(9) . . ?
C3 C1 H1 109.2 . . ?
C3 C1 C10 110.2(10) . . ?
C10 C1 H1 109.2 . . ?
N2 C2 H2 108.4 . . ?
N2 C2 C8 110.0(8) . . ?
N2 C2 C11 108.5(9) . . ?
C8 C2 H2 108.4 . . ?
C8 C2 C11 112.8(10) . . ?
C11 C2 H2 108.4 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 C12 110.8(10) . . ?
H3A C3 H3B 108.1 . . ?
C12 C3 H3A 109.5 . . ?
C12 C3 H3B 109.5 . . ?
H4A C4 H4B 108.0 . . ?
C7 C4 H4A 109.4 . . ?
C7 C4 H4B 109.4 . . ?
C7 C4 C9 111.3(11) . . ?
C9 C4 H4A 109.4 . . ?
C9 C4 H4B 109.4 . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
C6 C5 C12 111.9(12) . . ?
C12 C5 H5A 109.2 . . ?
C12 C5 H5B 109.2 . . ?
C5 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
C5 C6 C10 112.4(11) . . ?
H6A C6 H6B 107.9 . . ?
C10 C6 H6A 109.1 . . ?
C10 C6 H6B 109.1 . . ?
C4 C7 H7A 109.3 . . ?
C4 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
C11 C7 C4 111.8(10) . . ?
C11 C7 H7A 109.3 . . ?
C11 C7 H7B 109.3 . . ?
C2 C8 H8A 109.9 . . ?
C2 C8 H8B 109.9 . . ?
C2 C8 C9 108.9(10) . . ?
H8A C8 H8B 108.3 . . ?
C9 C8 H8A 109.9 . . ?
C9 C8 H8B 109.9 . . ?
C4 C9 C8 112.7(10) . . ?
C4 C9 H9A 109.1 . . ?
C4 C9 H9B 109.1 . . ?
C8 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
C1 C10 C6 109.8(11) . . ?
C1 C10 H10A 109.7 . . ?
C1 C10 H10B 109.7 . . ?
C6 C10 H10A 109.7 . . ?
C6 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
C2 C11 H11A 109.7 . . ?
C2 C11 H11B 109.7 . . ?
C7 C11 C2 109.9(10) . . ?
C7 C11 H11A 109.7 . . ?
C7 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
C3 C12 C5 110.8(10) . . ?
C3 C12 H12A 109.5 . . ?
C3 C12 H12B 109.5 . . ?
C5 C12 H12A 109.5 . . ?
C5 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C3 C12 -179.9(10) . . . . ?
N1 C1 C10 C6 179.2(11) . . . . ?
N2 C2 C8 C9 -178.0(10) . . . . ?
N2 C2 C11 C7 179.6(10) . . . . ?
C1 C3 C12 C5 56.6(15) . . . . ?
C2 C8 C9 C4 54.7(16) . . . . ?
C3 C1 C10 C6 58.3(15) . . . . ?
C4 C7 C11 C2 -55.1(16) . . . . ?
C5 C6 C10 C1 -55.2(18) . . . . ?
C6 C5 C12 C3 -53.0(16) . . . . ?
C7 C4 C9 C8 -54.4(17) . . . . ?
C8 C2 C11 C7 57.4(15) . . . . ?
C9 C4 C7 C11 54.1(18) . . . . ?
C10 C1 C3 C12 -59.7(14) . . . . ?
C11 C2 C8 C9 -56.7(15) . . . . ?
C12 C5 C6 C10 53.0(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
