# 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_compound2
_database_code_depnum_ccdc_archive 'CCDC 1881276'
loop_
_audit_author_name
_audit_author_address
'Johanna Heine'
;University of Marburg
Germany
;
_audit_update_record             
;
2018-11-26 deposited with the CCDC.	2019-03-18 downloaded from the CCDC.
;
_audit_creation_date             2018-02-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'I8 Sb2, I5 Sb, 4(I3 Sb), 4(C8 H12 Cu N4), C2 H3 N'
_chemical_formula_sum            'C34 H51 Cu4 I25 N17 Sb7'
_chemical_formula_weight         4976.82
_chemical_absolute_configuration ?
_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'
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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.4510(6)
_cell_length_b                   39.343(2)
_cell_length_c                   13.3623(7)
_cell_angle_alpha                90
_cell_angle_beta                 106.644(2)
_cell_angle_gamma                90
_cell_volume                     5264.1(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9153
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.06
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.611
_shelx_estimated_absorpt_T_min   0.375
_exptl_absorpt_coefficient_mu    9.919
_exptl_absorpt_correction_T_max  0.1479
_exptl_absorpt_correction_T_min  0.1033
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1286 before and 0.0761 after correction.
The Ratio of minimum to maximum transmission is 0.6984.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.140
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4344
_exptl_crystal_size_max          0.123
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.055
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1369
_diffrn_reflns_av_unetI/netI     0.1062
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            109253
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.312
_diffrn_reflns_theta_min         2.194
_diffrn_ambient_temperature      99.99
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.969
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                14133
_reflns_number_total             19152
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         3.269
_refine_diff_density_min         -1.807
_refine_diff_density_rms         0.373
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.39(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     787
_refine_ls_number_reflns         19152
_refine_ls_number_restraints     289
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0674
_refine_ls_restrained_S_all      1.051
_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)+(0.0394P)²+134.6056P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1296
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.61(8)
 0.39(8)
2. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C22) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C1)
\\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C21) \\sim Ueq,
Uanis(C14) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C17)
\\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C11) \\sim Ueq,
Uanis(C4) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C31) \\sim
Ueq, Uanis(C5) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C26)
\\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C13) \\sim Ueq,
Uanis(C32) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C24)
\\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C10) \\sim Ueq,
Uanis(N6) \\sim Ueq, Uanis(N11) \\sim Ueq, Uanis(N12) \\sim Ueq, Uanis(N1)
\\sim Ueq, Uanis(N8) \\sim Ueq, Uanis(N15) \\sim Ueq, Uanis(N7) \\sim Ueq,
Uanis(N3) \\sim Ueq, Uanis(N10) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(N14)
\\sim Ueq, Uanis(N9) \\sim Ueq, Uanis(N5) \\sim Ueq, Uanis(N16) \\sim Ueq,
Uanis(N13) \\sim Ueq, Uanis(N2) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
4.a Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C20(H20A,H20B,H20C), C28(H28A,H28B,H28C), C2(H2A,H2B,
 H2C), C14(H14A,H14B,H14C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C18(H18A,H18B,
 H18C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C26(H26A,H26B,H26C), C32(H32A,H32B,
 H32C), C24(H24A,H24B,H24C), C30(H30A,H30B,H30C), C16(H16A,H16B,H16C), C10(H10A,
 H10B,H10C), C34(H34A,H34B,H34C)
;
_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
Sb3 Sb 1.1339(2) 0.46726(6) 0.40870(18) 0.0122(5) Uani 1 1 d . . . . .
I10 I 0.8909(2) 0.52246(6) 0.32575(17) 0.0152(5) Uani 1 1 d . . . . .
I17 I 1.1047(2) 0.59164(6) 0.58292(17) 0.0151(5) Uani 1 1 d . . . . .
I11 I 1.3533(2) 0.42547(6) 0.50961(17) 0.0155(5) Uani 1 1 d . . . . .
I20 I 0.6881(2) 0.48110(6) 0.52987(19) 0.0175(5) Uani 1 1 d . . . . .
I22 I 0.6970(2) 0.37113(6) 0.56762(17) 0.0172(5) Uani 1 1 d . . . . .
I8 I 0.8765(2) 0.63204(6) 0.27188(17) 0.0184(6) Uani 1 1 d . . . . .
Sb7 Sb 0.8994(2) 0.42018(6) 0.62698(18) 0.0136(5) Uani 1 1 d . . . . .
Sb6 Sb 0.8806(2) 0.53757(6) 0.56792(17) 0.0124(5) Uani 1 1 d . . . . .
I19 I 1.1151(2) 0.48386(6) 0.64476(17) 0.0159(5) Uani 1 1 d . . . . .
Sb2 Sb 1.1026(2) 0.58110(6) 0.33508(18) 0.0133(5) Uani 1 1 d . . . . .
I12 I 0.9302(2) 0.41132(6) 0.39087(17) 0.0159(5) Uani 1 1 d . . . . .
I7 I 1.3046(2) 0.63248(6) 0.35621(18) 0.0189(5) Uani 1 1 d . . . . .
I18 I 0.6694(2) 0.58688(6) 0.49033(18) 0.0188(5) Uani 1 1 d . . . . .
I9 I 1.3185(2) 0.52823(6) 0.42268(18) 0.0192(6) Uani 1 1 d . . . . .
I3 I 1.1473(2) 0.45137(6) 0.20564(17) 0.0189(5) Uani 1 1 d . . . . .
I2 I 1.1010(2) 0.56879(6) 0.12704(17) 0.0181(5) Uani 1 1 d . . . . .
I21 I 1.1137(2) 0.37276(7) 0.70683(18) 0.0209(6) Uani 1 1 d . . . . .
I24 I 0.8756(2) 0.54861(6) 0.77529(18) 0.0186(5) Uani 1 1 d . . . . .
I25 I 0.8697(2) 0.43045(7) 0.82931(19) 0.0206(6) Uani 1 1 d . . . . .
Sb4 Sb 1.1665(2) 0.34887(6) 0.47646(18) 0.0191(6) Uani 1 1 d . . . . .
Sb5 Sb 0.8749(2) 0.65482(6) 0.52128(18) 0.0178(6) Uani 1 1 d . . . . .
I13 I 1.3832(2) 0.31048(6) 0.59083(18) 0.0233(6) Uani 1 1 d . . . . .
Sb1 Sb 1.0895(2) 0.69859(7) 0.28016(19) 0.0192(6) Uani 1 1 d . . . . .
I15 I 1.0927(2) 0.69878(7) 0.53471(18) 0.0233(6) Uani 1 1 d . . . . .
I23 I 0.8701(2) 0.66887(7) 0.72525(19) 0.0259(6) Uani 1 1 d . . . . .
I1 I 1.1163(2) 0.69323(7) 0.07811(19) 0.0279(6) Uani 1 1 d . . . . .
I5 I 1.3045(3) 0.74273(7) 0.3550(2) 0.0302(7) Uani 1 1 d . . . . .
I16 I 0.6695(3) 0.70018(8) 0.4387(2) 0.0361(7) Uani 1 1 d . . . . .
I6 I 0.8896(3) 0.74773(8) 0.2289(2) 0.0358(7) Uani 1 1 d . . . . .
I14 I 0.9743(3) 0.30011(8) 0.4614(2) 0.0414(8) Uani 1 1 d . . . . .
I4 I 1.2086(3) 0.33509(8) 0.2840(2) 0.0410(8) Uani 1 1 d . . . . .
Cu3 Cu 1.4918(4) 0.57390(12) 0.9359(4) 0.0245(11) Uani 1 1 d . . . . .
Cu2 Cu 1.4582(4) 0.69940(12) 0.8645(3) 0.0226(10) Uani 1 1 d . . . . .
Cu1 Cu 0.5349(4) 0.32489(11) 0.0845(3) 0.0231(11) Uani 1 1 d . . . . .
Cu4 Cu 1.5162(4) 0.44868(12) 1.0143(3) 0.0220(10) Uani 1 1 d . . . . .
C22 C 1.178(3) 0.4926(8) 0.941(3) 0.015(8) Uani 1 1 d . U . . .
H22A H 1.1855 0.4740 0.8944 0.023 Uiso 1 1 calc GR . . . .
H22B H 1.0861 0.5010 0.9217 0.023 Uiso 1 1 calc GR . . . .
H22C H 1.2024 0.4843 1.0134 0.023 Uiso 1 1 calc GR . . . .
C20 C 1.838(3) 0.4975(9) 1.037(3) 0.018(8) Uani 1 1 d . U . . .
H20A H 1.8451 0.4860 0.9743 0.027 Uiso 1 1 calc GR . . . .
H20B H 1.8078 0.4812 1.0815 0.027 Uiso 1 1 calc GR . . . .
H20C H 1.9251 0.5067 1.0762 0.027 Uiso 1 1 calc GR . . . .
C28 C 1.861(3) 0.3749(9) 1.116(3) 0.018(8) Uani 1 1 d . U . . .
H28A H 1.8346 0.3554 1.0685 0.027 Uiso 1 1 calc GR . . . .
H28B H 1.8693 0.3677 1.1874 0.027 Uiso 1 1 calc GR . . . .
H28C H 1.9473 0.3836 1.1114 0.027 Uiso 1 1 calc GR . . . .
C1 C 0.544(3) 0.3863(9) 0.227(2) 0.011(7) Uani 1 1 d . U . . .
N6 N 1.627(3) 0.6710(7) 0.905(2) 0.014(6) Uani 1 1 d . U . . .
C2 C 0.538(3) 0.4157(9) 0.287(3) 0.023(9) Uani 1 1 d . U . . .
H2A H 0.5923 0.4338 0.2696 0.034 Uiso 1 1 calc GR . . . .
H2B H 0.5727 0.4102 0.3618 0.034 Uiso 1 1 calc GR . . . .
H2C H 0.4452 0.4234 0.2722 0.034 Uiso 1 1 calc GR . . . .
C23 C 1.474(3) 0.6165(9) 0.736(3) 0.018(8) Uani 1 1 d . U . . .
N11 N 1.342(3) 0.5418(7) 0.926(2) 0.013(6) Uani 1 1 d . U . . .
C21 C 1.268(3) 0.5199(9) 0.933(2) 0.015(7) Uani 1 1 d . U . . .
C14 C 1.161(3) 0.6165(9) 0.881(3) 0.019(8) Uani 1 1 d . U . . .
H14A H 1.1461 0.6003 0.8234 0.029 Uiso 1 1 calc GR . . . .
H14B H 1.0752 0.6252 0.8858 0.029 Uiso 1 1 calc GR . . . .
H14C H 1.2075 0.6050 0.9469 0.029 Uiso 1 1 calc GR . . . .
N12 N 1.483(3) 0.5977(7) 0.803(2) 0.018(7) Uani 1 1 d . U . . .
C8 C 0.503(3) 0.3884(8) -0.209(2) 0.009(7) Uani 1 1 d . U . . .
H8A H 0.5272 0.3763 -0.2652 0.014 Uiso 1 1 calc GR . . . .
H8B H 0.5634 0.4079 -0.1866 0.014 Uiso 1 1 calc GR . . . .
H8C H 0.4109 0.3966 -0.2348 0.014 Uiso 1 1 calc GR . . . .
C25 C 1.512(3) 0.5095(9) 1.157(3) 0.020(8) Uani 1 1 d . U . . .
C17 C 1.501(3) 0.6320(9) 1.101(2) 0.013(7) Uani 1 1 d . U . . .
C12 C 1.804(4) 0.6244(10) 0.962(3) 0.034(10) Uani 1 1 d . U . . .
H12A H 1.7980 0.6097 0.9019 0.050 Uiso 1 1 calc GR . . . .
H12B H 1.7871 0.6109 1.0189 0.050 Uiso 1 1 calc GR . . . .
H12C H 1.8935 0.6343 0.9861 0.050 Uiso 1 1 calc GR . . . .
N1 N 0.540(3) 0.3616(7) 0.187(2) 0.019(7) Uani 1 1 d . U . . .
C18 C 1.501(3) 0.6604(8) 1.170(3) 0.016(8) Uani 1 1 d . U . . .
H18A H 1.4464 0.6790 1.1306 0.024 Uiso 1 1 calc GR . . . .
H18B H 1.5923 0.6684 1.2010 0.024 Uiso 1 1 calc GR . . . .
H18C H 1.4629 0.6531 1.2259 0.024 Uiso 1 1 calc GR . . . .
C11 C 1.705(3) 0.6515(9) 0.933(2) 0.014(7) Uani 1 1 d . U . . .
N8 N 1.442(3) 0.7316(7) 0.748(2) 0.022(7) Uani 1 1 d . U . . .
C4 C 0.893(4) 0.2513(11) 0.185(3) 0.036(10) Uani 1 1 d . U . . .
H4A H 0.8769 0.2322 0.1356 0.055 Uiso 1 1 calc GR . . . .
H4B H 0.9001 0.2429 0.2550 0.055 Uiso 1 1 calc GR . . . .
H4C H 0.9767 0.2626 0.1846 0.055 Uiso 1 1 calc GR . . . .
N15 N 1.355(3) 0.4178(8) 1.002(2) 0.024(7) Uani 1 1 d . U . . .
N7 N 1.310(3) 0.6684(9) 0.850(3) 0.036(8) Uani 1 1 d . U . . .
N3 N 0.377(3) 0.2953(8) 0.076(2) 0.023(7) Uani 1 1 d . U . . .
N10 N 1.654(3) 0.5465(8) 0.984(2) 0.028(7) Uani 1 1 d . U . . .
C3 C 0.781(4) 0.2758(10) 0.152(3) 0.026(9) Uani 1 1 d . U . . .
N4 N 0.525(3) 0.3475(8) -0.051(2) 0.024(7) Uani 1 1 d . U . . .
C9 C 1.479(4) 0.7434(9) 1.060(3) 0.024(9) Uani 1 1 d . U . . .
C31 C 1.496(3) 0.4891(9) 0.809(3) 0.016(8) Uani 1 1 d . U . . .
N14 N 1.677(3) 0.4198(8) 1.063(2) 0.027(8) Uani 1 1 d . U . . .
C5 C 0.305(3) 0.2750(8) 0.079(2) 0.012(7) Uani 1 1 d . U . . .
N9 N 1.493(3) 0.6098(8) 1.040(2) 0.026(7) Uani 1 1 d . U . . .
C29 C 1.279(3) 0.3985(8) 1.003(2) 0.013(7) Uani 1 1 d . U . . .
C6 C 0.212(4) 0.2478(11) 0.090(3) 0.036(11) Uani 1 1 d . U . . .
H6A H 0.2105 0.2297 0.0398 0.054 Uiso 1 1 calc GR . . . .
H6B H 0.1218 0.2573 0.0774 0.054 Uiso 1 1 calc GR . . . .
H6C H 0.2413 0.2385 0.1613 0.054 Uiso 1 1 calc GR . . . .
C26 C 1.514(3) 0.5416(8) 1.222(3) 0.015(8) Uani 1 1 d . U . . .
H26A H 1.4398 0.5564 1.1860 0.023 Uiso 1 1 calc GR . . . .
H26B H 1.5989 0.5536 1.2303 0.023 Uiso 1 1 calc GR . . . .
H26C H 1.5058 0.5354 1.2906 0.023 Uiso 1 1 calc GR . . . .
N5 N 1.470(3) 0.7277(8) 0.995(2) 0.024(7) Uani 1 1 d . U . . .
N16 N 1.505(3) 0.4721(7) 0.879(2) 0.017(7) Uani 1 1 d . U . . .
C7 C 0.516(4) 0.3649(10) -0.118(3) 0.025(9) Uani 1 1 d . U . . .
N13 N 1.518(3) 0.4858(8) 1.117(2) 0.025(7) Uani 1 1 d . U . . .
C15 C 1.437(3) 0.7558(9) 0.697(3) 0.016(8) Uani 1 1 d . U . . .
C13 C 1.245(3) 0.6455(9) 0.863(3) 0.019(8) Uani 1 1 d . U . . .
N2 N 0.697(3) 0.2950(7) 0.133(2) 0.019(7) Uani 1 1 d . U . . .
C32 C 1.488(4) 0.5111(10) 0.720(3) 0.032(10) Uani 1 1 d . U . . .
H32A H 1.5230 0.4992 0.6691 0.048 Uiso 1 1 calc GR . . . .
H32B H 1.5409 0.5317 0.7438 0.048 Uiso 1 1 calc GR . . . .
H32C H 1.3946 0.5174 0.6872 0.048 Uiso 1 1 calc GR . . . .
C19 C 1.740(4) 0.5255(10) 1.008(3) 0.024(9) Uani 1 1 d . U . . .
C27 C 1.764(4) 0.4006(9) 1.086(3) 0.023(9) Uani 1 1 d . U . . .
C24 C 1.467(4) 0.6388(9) 0.655(3) 0.023(9) Uani 1 1 d . U . . .
H24A H 1.4913 0.6269 0.5985 0.035 Uiso 1 1 calc GR . . . .
H24B H 1.5286 0.6578 0.6797 0.035 Uiso 1 1 calc GR . . . .
H24C H 1.3755 0.6476 0.6283 0.035 Uiso 1 1 calc GR . . . .
C30 C 1.176(4) 0.3726(10) 1.003(3) 0.032(10) Uani 1 1 d . U . . .
H30A H 1.1977 0.3515 0.9727 0.049 Uiso 1 1 calc GR . . . .
H30B H 1.0885 0.3808 0.9623 0.049 Uiso 1 1 calc GR . . . .
H30C H 1.1751 0.3683 1.0754 0.049 Uiso 1 1 calc GR . . . .
C16 C 1.446(5) 0.7829(12) 0.636(4) 0.053(13) Uani 1 1 d . U . . .
H16A H 1.5151 0.7785 0.6009 0.080 Uiso 1 1 calc GR . . . .
H16B H 1.4696 0.8033 0.6793 0.080 Uiso 1 1 calc GR . . . .
H16C H 1.3600 0.7865 0.5829 0.080 Uiso 1 1 calc GR . . . .
C10 C 1.501(4) 0.7650(11) 1.161(3) 0.039(11) Uani 1 1 d . U . . .
H10A H 1.5454 0.7864 1.1525 0.058 Uiso 1 1 calc GR . . . .
H10B H 1.5579 0.7524 1.2205 0.058 Uiso 1 1 calc GR . . . .
H10C H 1.4151 0.7699 1.1729 0.058 Uiso 1 1 calc GR . . . .
N17 N 0.957(3) 0.3012(9) 1.000(3) 0.036(9) Uiso 1 1 d . . . . .
C33 C 0.909(4) 0.3087(10) 0.925(3) 0.025(9) Uiso 1 1 d . . . . .
C34 C 0.856(4) 0.3218(10) 0.815(3) 0.032(10) Uiso 1 1 d . . . A 1
H34A H 0.8433 0.3465 0.8166 0.048 Uiso 1 1 calc GR . . A 1
H34B H 0.7698 0.3109 0.7817 0.048 Uiso 1 1 calc GR . . A 1
H34C H 0.9190 0.3165 0.7757 0.048 Uiso 1 1 calc GR . . A 1


_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
Sb3 I11 2.829(3) . ?
Sb3 I12 3.024(3) . ?
Sb3 I9 3.050(3) . ?
Sb3 I3 2.827(3) . ?
I10 Sb2 3.174(3) . ?
I17 Sb6 3.128(3) . ?
I20 Sb6 2.942(3) . ?
I22 Sb7 2.804(3) . ?
I8 Sb2 3.028(3) . ?
Sb7 I21 2.875(3) . ?
Sb7 I25 2.837(3) . ?
Sb6 I19 3.175(3) . ?
Sb6 I18 2.898(3) . ?
Sb6 I24 2.820(3) . ?
Sb2 I7 2.878(3) . ?
Sb2 I9 3.045(3) . ?
Sb2 I2 2.817(3) . ?
Sb4 I13 2.786(3) . ?
Sb4 I14 2.743(4) . ?
Sb4 I4 2.783(4) . ?
Sb5 I15 2.823(3) . ?
Sb5 I23 2.796(3) . ?
Sb5 I16 2.767(4) . ?
Sb1 I1 2.801(3) . ?
Sb1 I5 2.788(4) . ?
Sb1 I6 2.784(4) . ?
Cu3 N11 1.98(3) . ?
Cu3 N12 1.98(3) . ?
Cu3 N10 1.96(3) . ?
Cu3 N9 1.98(3) . ?
Cu2 N6 2.03(3) . ?
Cu2 N8 1.98(3) . ?
Cu2 N7 1.94(3) . ?
Cu2 N5 2.04(3) . ?
Cu1 N1 1.98(3) . ?
Cu1 N3 2.00(3) . ?
Cu1 N4 1.99(3) . ?
Cu1 N2 2.01(3) . ?
Cu4 N15 2.04(3) . ?
Cu4 N14 1.98(3) . ?
Cu4 N16 2.00(3) . ?
Cu4 N13 2.00(3) . ?
C22 C21 1.45(4) . ?
C20 C19 1.47(5) . ?
C28 C27 1.41(5) . ?
C1 C2 1.42(5) . ?
C1 N1 1.11(4) . ?
N6 C11 1.10(4) . ?
C23 N12 1.15(4) . ?
C23 C24 1.38(5) . ?
N11 C21 1.18(4) . ?
C14 C13 1.50(5) . ?
C8 C7 1.50(5) . ?
C25 C26 1.53(5) . ?
C25 N13 1.09(4) . ?
C17 C18 1.46(5) . ?
C17 N9 1.18(4) . ?
C12 C11 1.46(5) . ?
N8 C15 1.17(4) . ?
C4 C3 1.48(5) . ?
N15 C29 1.11(4) . ?
N7 C13 1.17(4) . ?
N3 C5 1.10(4) . ?
N10 C19 1.19(4) . ?
C3 N2 1.13(4) . ?
N4 C7 1.11(4) . ?
C9 N5 1.05(4) . ?
C9 C10 1.55(5) . ?
C31 N16 1.14(4) . ?
C31 C32 1.45(5) . ?
N14 C27 1.15(4) . ?
C5 C6 1.49(5) . ?
C29 C30 1.48(5) . ?
C15 C16 1.36(5) . ?
N17 C33 1.03(4) . ?
C33 C34 1.50(5) . ?

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
I11 Sb3 I12 94.06(9) . . ?
I11 Sb3 I9 90.92(9) . . ?
I12 Sb3 I9 174.81(10) . . ?
I3 Sb3 I11 94.18(10) . . ?
I3 Sb3 I12 89.47(9) . . ?
I3 Sb3 I9 91.63(9) . . ?
I22 Sb7 I21 95.89(10) . . ?
I22 Sb7 I25 95.06(10) . . ?
I25 Sb7 I21 91.43(10) . . ?
I17 Sb6 I19 86.42(8) . . ?
I20 Sb6 I17 170.80(11) . . ?
I20 Sb6 I19 88.83(9) . . ?
I18 Sb6 I17 92.70(9) . . ?
I18 Sb6 I20 91.76(9) . . ?
I18 Sb6 I19 177.78(11) . . ?
I24 Sb6 I17 93.24(9) . . ?
I24 Sb6 I20 94.70(10) . . ?
I24 Sb6 I19 90.83(9) . . ?
I24 Sb6 I18 91.26(10) . . ?
I8 Sb2 I10 89.46(8) . . ?
I8 Sb2 I9 172.86(11) . . ?
I7 Sb2 I10 176.30(10) . . ?
I7 Sb2 I8 93.12(9) . . ?
I7 Sb2 I9 90.01(9) . . ?
I9 Sb2 I10 87.13(9) . . ?
I2 Sb2 I10 91.68(9) . . ?
I2 Sb2 I8 93.15(9) . . ?
I2 Sb2 I7 90.82(10) . . ?
I2 Sb2 I9 93.22(9) . . ?
Sb2 I9 Sb3 97.34(9) . . ?
I14 Sb4 I13 97.13(12) . . ?
I14 Sb4 I4 95.88(12) . . ?
I4 Sb4 I13 94.74(10) . . ?
I23 Sb5 I15 93.23(10) . . ?
I16 Sb5 I15 98.61(12) . . ?
I16 Sb5 I23 91.86(11) . . ?
I5 Sb1 I1 95.72(11) . . ?
I6 Sb1 I1 95.19(11) . . ?
I6 Sb1 I5 97.27(12) . . ?
N11 Cu3 N12 113.8(11) . . ?
N10 Cu3 N11 105.4(12) . . ?
N10 Cu3 N12 111.7(12) . . ?
N10 Cu3 N9 109.3(13) . . ?
N9 Cu3 N11 110.3(12) . . ?
N9 Cu3 N12 106.3(12) . . ?
N6 Cu2 N5 103.8(11) . . ?
N8 Cu2 N6 115.7(11) . . ?
N8 Cu2 N5 107.1(12) . . ?
N7 Cu2 N6 106.9(12) . . ?
N7 Cu2 N8 115.9(13) . . ?
N7 Cu2 N5 106.4(13) . . ?
N1 Cu1 N3 108.9(12) . . ?
N1 Cu1 N4 106.6(12) . . ?
N1 Cu1 N2 110.7(11) . . ?
N3 Cu1 N2 106.5(12) . . ?
N4 Cu1 N3 112.3(12) . . ?
N4 Cu1 N2 111.8(12) . . ?
N14 Cu4 N15 106.7(12) . . ?
N14 Cu4 N16 112.6(12) . . ?
N14 Cu4 N13 110.7(12) . . ?
N16 Cu4 N15 111.5(12) . . ?
N16 Cu4 N13 105.6(12) . . ?
N13 Cu4 N15 109.7(12) . . ?
N1 C1 C2 172(4) . . ?
C11 N6 Cu2 167(3) . . ?
N12 C23 C24 178(4) . . ?
C21 N11 Cu3 169(3) . . ?
N11 C21 C22 179(4) . . ?
C23 N12 Cu3 168(3) . . ?
N13 C25 C26 174(4) . . ?
N9 C17 C18 175(3) . . ?
C1 N1 Cu1 166(3) . . ?
N6 C11 C12 176(4) . . ?
C15 N8 Cu2 165(3) . . ?
C29 N15 Cu4 172(3) . . ?
C13 N7 Cu2 162(3) . . ?
C5 N3 Cu1 168(3) . . ?
C19 N10 Cu3 170(3) . . ?
N2 C3 C4 177(4) . . ?
C7 N4 Cu1 168(3) . . ?
N5 C9 C10 176(4) . . ?
N16 C31 C32 179(4) . . ?
C27 N14 Cu4 174(3) . . ?
N3 C5 C6 177(4) . . ?
C17 N9 Cu3 176(3) . . ?
N15 C29 C30 179(4) . . ?
C9 N5 Cu2 177(3) . . ?
C31 N16 Cu4 171(3) . . ?
N4 C7 C8 180(4) . . ?
C25 N13 Cu4 167(3) . . ?
N8 C15 C16 173(4) . . ?
N7 C13 C14 179(4) . . ?
C3 N2 Cu1 173(3) . . ?
N10 C19 C20 175(4) . . ?
N14 C27 C28 175(4) . . ?
N17 C33 C34 173(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.61(8)
2 0.39(8)

####################################################################### 
# 
# 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_compound3
_database_code_depnum_ccdc_archive 'CCDC 1881277'
loop_
_audit_author_name
_audit_author_address
'Johanna Heine'
;University of Marburg
Germany
;
_audit_update_record             
;
2018-11-26 deposited with the CCDC.	2019-03-18 downloaded from the CCDC.
;
_audit_creation_date             2017-05-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '3(I7 Sb2), I4 Sb, 3(I3 Sb), 4(C8 H12 Cu N4)'
_chemical_formula_sum            'C32 H48 Cu4 I34 N16 Sb10'
_chemical_formula_weight         6443.12
_chemical_absolute_configuration ?
_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'
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      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   12.8463(4)
_cell_length_b                   13.0686(4)
_cell_length_c                   19.1151(6)
_cell_angle_alpha                107.700(3)
_cell_angle_beta                 94.743(3)
_cell_angle_gamma                93.000(3)
_cell_volume                     3036.56(17)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    39114
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.7
_cell_measurement_theta_min      1.60
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.541
_exptl_absorpt_correction_T_max  0.2641
_exptl_absorpt_correction_T_min  0.1401
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE XRED32 1.53'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    3.523
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2780
_exptl_crystal_size_max          0.255
_exptl_crystal_size_mid          0.184
_exptl_crystal_size_min          0.173
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            30447
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.198
_diffrn_reflns_theta_min         1.596
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       'area detetor, ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                19544
_reflns_number_total             30447
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.682
_refine_diff_density_min         -1.168
_refine_diff_density_rms         0.232
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.23(5)
_refine_ls_extinction_coef       0.000259(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.796
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     883
_refine_ls_number_reflns         30447
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0350
_refine_ls_restrained_S_all      0.796
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0443P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0801
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.77(5)
 0.23(5)
2. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C13-C14
 1.2 with sigma of 0.02
 C25-C26
 1.2 with sigma of 0.02
 N5-C10
 -2.5 with sigma of 0.02
 C14-C13
 -1.4 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C6) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C8) \\sim
Ueq, Uanis(C14) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq,
Uanis(C16) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C18)
\\sim Ueq, Uanis(C20) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C26) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C8) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C20) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C24) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C16) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C16) \\sim Ueq, Uanis(C24) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
5.a Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C16(H16A,H16B,H16C), C32(H32A,H32B,H32C), C20(H20A,H20B,
 H20C), C6(H6A,H6B,H6C), C22(H22A,H22B,H22C), C28(H28A,H28B,H28C), C30(H30A,
 H30B,H30C), C12(H12A,H12B,H12C), C24(H24A,H24B,H24C), C8(H8A,H8B,H8C), C4(H4A,
 H4B,H4C), C18(H18A,H18B,H18C), C26(H26A,H26B,H26C), C14(H14A,H14B,H14C),
 C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_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
Sb9 Sb 1.03131(16) 0.11069(14) 0.13780(10) 0.0145(4) Uani 1 1 d . . . . .
I14 I 1.06298(17) -0.16615(15) 0.08867(10) 0.0180(5) Uani 1 1 d . . . . .
I9 I 0.99560(18) -0.42201(16) 0.39910(12) 0.0233(4) Uani 1 1 d . . . . .
Sb4 Sb 1.14355(16) -0.15918(14) 0.23609(10) 0.0144(4) Uani 1 1 d . . . . .
I13 I 1.15131(19) -0.37850(16) 0.20377(13) 0.0233(5) Uani 1 1 d . . . . .
I7 I 1.20823(18) -0.12825(16) 0.40689(11) 0.0182(5) Uani 1 1 d . . . . .
I15 I 0.60297(19) -0.26302(17) 0.13974(13) 0.0231(5) Uani 1 1 d . . . . .
I24 I 1.09699(17) 0.10939(15) 0.29738(11) 0.0168(4) Uani 1 1 d . . . . .
I12 I 1.34964(17) -0.11034(17) 0.21689(11) 0.0207(4) Uani 1 1 d . . . . .
I16 I 0.83869(19) -0.45956(16) 0.06438(12) 0.0245(5) Uani 1 1 d . . . . .
I30 I 0.95194(19) 0.06721(17) -0.01628(11) 0.0199(4) Uani 1 1 d . . . . .
I11 I 0.89160(18) -0.20626(15) 0.27652(11) 0.0168(4) Uani 1 1 d . . . . .
Sb6 Sb 0.87433(16) 0.08010(14) -0.18501(10) 0.0157(4) Uani 1 1 d . . . . .
I31 I 1.23718(18) 0.12964(17) 0.11003(12) 0.0197(5) Uani 1 1 d . . . . .
I33 I 0.49190(18) -0.02255(16) 0.03519(11) 0.0204(5) Uani 1 1 d . . . . .
Sb10 Sb 0.69520(16) 0.02550(14) 0.00687(10) 0.0154(4) Uani 1 1 d . . . . .
Sb3 Sb 0.96118(16) -0.20656(14) 0.43707(10) 0.0148(4) Uani 1 1 d . . . . .
Sb2 Sb 1.30079(15) -0.11802(14) 0.56729(10) 0.0142(4) Uani 1 1 d . . . . .
I4 I 1.35978(18) -0.07519(17) 0.72359(11) 0.0200(5) Uani 1 1 d . . . . .
I27 I 0.63885(17) 0.01101(16) 0.35380(11) 0.0206(5) Uani 1 1 d . . . . .
I17 I 0.75192(19) -0.24300(16) -0.04189(11) 0.0211(5) Uani 1 1 d . . . . .
I29 I 1.00115(19) 0.32777(15) 0.18427(12) 0.0228(4) Uani 1 1 d . . . . .
I28 I 0.78448(17) 0.03390(15) 0.16730(11) 0.0155(4) Uani 1 1 d . . . . .
I10 I 0.75485(19) -0.22741(18) 0.46472(12) 0.0224(5) Uani 1 1 d . . . . .
Sb7 Sb 1.18728(16) 0.14597(14) 0.46719(10) 0.0148(4) Uani 1 1 d . . . . .
Sb5 Sb 0.80406(16) -0.24205(14) 0.10519(10) 0.0150(4) Uani 1 1 d . . . . .
I5 I 1.31128(18) -0.33713(15) 0.53050(12) 0.0228(5) Uani 1 1 d . . . . .
I8 I 1.04132(18) -0.15154(16) 0.59218(11) 0.0179(4) Uani 1 1 d . . . . .
I1 I 1.20220(19) -0.13096(19) 0.90476(12) 0.0221(5) Uani 1 1 d . . . . .
I6 I 1.50222(17) -0.06920(17) 0.53630(12) 0.0209(5) Uani 1 1 d . . . . .
I19 I 1.08486(16) 0.11161(15) -0.20716(11) 0.0193(4) Uani 1 1 d . . . . .
I3 I 0.90878(17) -0.19180(16) 0.78308(12) 0.0193(4) Uani 1 1 d . . . . .
I34 I 0.63727(18) -0.01157(17) -0.14926(11) 0.0202(5) Uani 1 1 d . . . . .
I20 I 0.78978(19) 0.04237(17) -0.32914(11) 0.0214(5) Uani 1 1 d . . . . .
Sb8 Sb 0.84595(16) 0.06248(14) 0.33845(10) 0.0147(4) Uani 1 1 d . . . . .
I32 I 0.68727(18) 0.24538(16) 0.04818(12) 0.0234(5) Uani 1 1 d . . . . .
I2 I 1.14823(18) -0.37833(16) 0.70783(12) 0.0232(5) Uani 1 1 d . . . . .
I18 I 0.8418(2) 0.29589(16) -0.13529(13) 0.0269(5) Uani 1 1 d . . . . .
Sb1 Sb 1.11922(16) -0.16192(14) 0.76058(10) 0.0157(4) Uani 1 1 d . . . . .
I23 I 1.15298(18) 0.36497(15) 0.50968(11) 0.0218(5) Uani 1 1 d . . . . .
I25 I 0.92646(17) 0.06876(15) 0.48528(11) 0.0161(4) Uani 1 1 d . . . . .
I21 I 1.24584(19) 0.14701(16) 0.61329(11) 0.0209(5) Uani 1 1 d . . . . .
I22 I 1.38612(18) 0.16683(17) 0.42883(12) 0.0227(5) Uani 1 1 d . . . . .
Cu3 Cu 0.7090(4) -0.4987(3) -0.2470(2) 0.0232(9) Uani 1 1 d . . . . .
Cu4 Cu 0.4209(4) 0.4358(4) 0.1348(2) 0.0220(8) Uani 1 1 d . . . . .
I26 I 0.83802(18) 0.28301(15) 0.37633(12) 0.0214(4) Uani 1 1 d . . . . .
Cu1 Cu 0.2816(4) -0.5903(3) -0.1727(2) 0.0209(8) Uani 1 1 d . . . . .
Cu2 Cu 0.5653(4) 0.4707(4) 0.4461(2) 0.0232(8) Uani 1 1 d . . . . .
N3 N 0.1554(16) -0.6234(15) -0.2412(10) 0.021(4) Uani 1 1 d . . . . .
N10 N 0.8576(15) -0.4676(15) -0.1997(11) 0.021(4) Uani 1 1 d . . . . .
C19 C 0.930(2) -0.4431(18) -0.1608(14) 0.021(5) Uani 1 1 d . . . . .
C5 C 0.079(2) -0.6503(18) -0.2775(13) 0.020(5) Uani 1 1 d . . . . .
N16 N 0.4040(11) 0.3081(11) 0.0459(7) 0.023(3) Uani 1 1 d . . . . .
N7 N 0.5501(11) 0.3418(11) 0.3569(8) 0.024(3) Uani 1 1 d . . . . .
N6 N 0.7097(13) 0.5052(12) 0.5004(8) 0.028(3) Uani 1 1 d . . . . .
N15 N 0.3440(11) 0.4199(10) 0.2178(8) 0.027(3) Uani 1 1 d . . . . .
N14 N 0.5666(12) 0.4661(10) 0.1852(8) 0.025(3) Uani 1 1 d . . . . .
N8 N 0.5210(12) 0.5793(11) 0.4013(8) 0.026(3) Uani 1 1 d . . . . .
N13 N 0.3767(11) 0.5476(11) 0.0932(7) 0.024(3) Uani 1 1 d . . . . .
N11 N 0.6614(11) -0.3845(10) -0.2874(7) 0.024(3) Uani 1 1 d . . . . .
N1 N 0.2290(11) -0.6011(11) -0.0796(7) 0.024(3) Uani 1 1 d . . . . .
C11 C 0.7872(16) 0.5231(13) 0.5353(10) 0.025(4) Uani 1 1 d . . . . .
N5 N 0.4886(11) 0.4538(11) 0.5291(7) 0.024(3) Uani 1 1 d D . . . .
N9 N 0.6282(11) -0.5201(10) -0.1682(8) 0.025(3) Uani 1 1 d . . . . .
N2 N 0.3902(11) -0.6940(10) -0.2067(7) 0.024(3) Uani 1 1 d . . . . .
N12 N 0.6948(12) -0.6278(11) -0.3374(8) 0.029(3) Uani 1 1 d . . . . .
N4 N 0.3582(11) -0.4496(10) -0.1618(7) 0.022(3) Uani 1 1 d . . . . .
C13 C 0.5393(14) 0.2778(13) 0.3014(9) 0.025(4) Uani 1 1 d D . . . .
C31 C 0.3898(13) 0.2400(12) -0.0070(9) 0.021(3) Uani 1 1 d . . . . .
C27 C 0.6432(17) 0.4790(13) 0.2187(10) 0.029(4) Uani 1 1 d . . . . .
C15 C 0.4985(14) 0.6340(14) 0.3682(9) 0.025(4) Uani 1 1 d . . . . .
C2 C 0.128(2) -0.6349(16) 0.0234(11) 0.029(5) Uani 1 1 d . . . . .
H2A H 0.1239 -0.7117 0.0190 0.044 Uiso 1 1 calc GR . . . .
H2B H 0.0573 -0.6116 0.0190 0.044 Uiso 1 1 calc GR . . . .
H2C H 0.1647 -0.5933 0.0716 0.044 Uiso 1 1 calc GR . . . .
C21 C 0.6435(13) -0.3295(14) -0.3194(9) 0.023(3) Uani 1 1 d . . . . .
C16 C 0.466(3) 0.711(2) 0.3339(16) 0.038(9) Uani 1 1 d . U . . .
H16A H 0.4682 0.6813 0.2804 0.057 Uiso 1 1 calc GR . . . .
H16B H 0.5128 0.7768 0.3533 0.057 Uiso 1 1 calc GR . . . .
H16C H 0.3941 0.7272 0.3442 0.057 Uiso 1 1 calc GR . . . .
C25 C 0.3502(12) 0.6060(12) 0.0620(8) 0.020(3) Uani 1 1 d D . . . .
C32 C 0.375(3) 0.1525(19) -0.0755(15) 0.024(7) Uani 1 1 d . . . . .
H32A H 0.3311 0.1741 -0.1123 0.036 Uiso 1 1 calc GR . . . .
H32B H 0.3400 0.0892 -0.0674 0.036 Uiso 1 1 calc GR . . . .
H32C H 0.4429 0.1348 -0.0935 0.036 Uiso 1 1 calc GR . . . .
C20 C 1.022(2) -0.401(2) -0.1026(14) 0.018(5) Uani 1 1 d . U . . .
H20A H 1.0816 -0.4447 -0.1168 0.026 Uiso 1 1 calc GR . . . .
H20B H 1.0026 -0.4060 -0.0551 0.026 Uiso 1 1 calc GR . . . .
H20C H 1.0425 -0.3259 -0.0979 0.026 Uiso 1 1 calc GR . . . .
C1 C 0.1854(13) -0.6171(13) -0.0349(8) 0.021(3) Uani 1 1 d . . . . .
C7 C 0.3990(14) -0.3750(16) -0.1623(10) 0.031(4) Uani 1 1 d . . . . .
C6 C -0.017(3) -0.679(2) -0.3222(18) 0.045(9) Uani 1 1 d . U . . .
H6A H -0.0146 -0.6519 -0.3646 0.068 Uiso 1 1 calc GR . . . .
H6B H -0.0738 -0.6472 -0.2934 0.068 Uiso 1 1 calc GR . . . .
H6C H -0.0305 -0.7575 -0.3397 0.068 Uiso 1 1 calc GR . . . .
C22 C 0.622(3) -0.257(3) -0.358(2) 0.056(11) Uani 1 1 d . U . . .
H22A H 0.6189 -0.2943 -0.4112 0.084 Uiso 1 1 calc GR . . . .
H22B H 0.6777 -0.1982 -0.3440 0.084 Uiso 1 1 calc GR . . . .
H22C H 0.5547 -0.2279 -0.3463 0.084 Uiso 1 1 calc GR . . . .
C28 C 0.747(2) 0.493(2) 0.2616(15) 0.033(6) Uani 1 1 d . . . . .
H28A H 0.7981 0.5298 0.2401 0.050 Uiso 1 1 calc GR . . . .
H28B H 0.7704 0.4218 0.2601 0.050 Uiso 1 1 calc GR . . . .
H28C H 0.7424 0.5355 0.3129 0.050 Uiso 1 1 calc GR . . . .
C30 C 0.265(3) 0.407(2) 0.3349(14) 0.039(7) Uani 1 1 d . . . . .
H30A H 0.2399 0.3323 0.3283 0.058 Uiso 1 1 calc GR . . . .
H30B H 0.2061 0.4528 0.3446 0.058 Uiso 1 1 calc GR . . . .
H30C H 0.3193 0.4318 0.3767 0.058 Uiso 1 1 calc GR . . . .
C12 C 0.8852(15) 0.5534(17) 0.5837(10) 0.019(4) Uani 1 1 d . . . . .
H12A H 0.9377 0.5041 0.5631 0.029 Uiso 1 1 calc GR . . . .
H12B H 0.8732 0.5489 0.6327 0.029 Uiso 1 1 calc GR . . . .
H12C H 0.9103 0.6273 0.5879 0.029 Uiso 1 1 calc GR . . . .
C23 C 0.6810(15) -0.6927(14) -0.3928(10) 0.027(4) Uani 1 1 d . . . . .
C3 C 0.4529(13) -0.7470(11) -0.2312(8) 0.020(3) Uani 1 1 d . U . . .
C9 C 0.4575(14) 0.4483(13) 0.5797(9) 0.023(3) Uani 1 1 d . U . . .
C29 C 0.3078(13) 0.4138(13) 0.2682(9) 0.024(4) Uani 1 1 d . . . . .
C17 C 0.5980(13) -0.5282(13) -0.1164(9) 0.022(3) Uani 1 1 d . . . . .
C24 C 0.675(3) -0.778(3) -0.4606(19) 0.045(10) Uani 1 1 d . U . . .
H24A H 0.6278 -0.7617 -0.4978 0.068 Uiso 1 1 calc GR . . . .
H24B H 0.6491 -0.8454 -0.4531 0.068 Uiso 1 1 calc GR . . . .
H24C H 0.7454 -0.7861 -0.4774 0.068 Uiso 1 1 calc GR . . . .
C8 C 0.4663(19) -0.2817(18) -0.1626(13) 0.013(5) Uani 1 1 d . U . . .
H8A H 0.5265 -0.3062 -0.1897 0.020 Uiso 1 1 calc GR . . . .
H8B H 0.4911 -0.2390 -0.1116 0.020 Uiso 1 1 calc GR . . . .
H8C H 0.4265 -0.2375 -0.1865 0.020 Uiso 1 1 calc GR . . . .
C4 C 0.549(2) -0.812(2) -0.2660(15) 0.030(6) Uani 1 1 d . U . . .
H4A H 0.5242 -0.8871 -0.2924 0.046 Uiso 1 1 calc GR . . . .
H4B H 0.6036 -0.8098 -0.2263 0.046 Uiso 1 1 calc GR . . . .
H4C H 0.5786 -0.7788 -0.3003 0.046 Uiso 1 1 calc GR . . . .
C18 C 0.556(2) -0.534(2) -0.0479(14) 0.035(6) Uani 1 1 d . U . . .
H18A H 0.4789 -0.5376 -0.0547 0.053 Uiso 1 1 calc GR . . . .
H18B H 0.5819 -0.4692 -0.0071 0.053 Uiso 1 1 calc GR . . . .
H18C H 0.5780 -0.5980 -0.0366 0.053 Uiso 1 1 calc GR . . . .
C26 C 0.324(3) 0.676(2) 0.0294(16) 0.031(7) Uani 1 1 d D U . . .
H26A H 0.3259 0.6441 -0.0240 0.047 Uiso 1 1 calc GR . . . .
H26B H 0.3733 0.7400 0.0478 0.047 Uiso 1 1 calc GR . . . .
H26C H 0.2531 0.6954 0.0396 0.047 Uiso 1 1 calc GR . . . .
C14 C 0.521(4) 0.200(2) 0.2385(16) 0.054(12) Uani 1 1 d D U . . .
H14A H 0.5034 0.2299 0.1985 0.082 Uiso 1 1 calc GR . . . .
H14B H 0.4631 0.1500 0.2413 0.082 Uiso 1 1 calc GR . . . .
H14C H 0.5844 0.1604 0.2288 0.082 Uiso 1 1 calc GR . . . .
C10 C 0.410(2) 0.444(2) 0.6489(13) 0.042(7) Uani 1 1 d D U . . .
H10A H 0.3826 0.3701 0.6427 0.063 Uiso 1 1 calc GR . . . .
H10B H 0.3520 0.4914 0.6573 0.063 Uiso 1 1 calc GR . . . .
H10C H 0.4631 0.4684 0.6914 0.063 Uiso 1 1 calc GR . . . .


_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
Sb9 I24 3.102(3) . ?
Sb9 I30 2.909(3) . ?
Sb9 I31 2.753(3) . ?
Sb9 I29 2.762(3) . ?
I14 Sb4 2.894(3) . ?
I9 Sb3 2.755(3) . ?
Sb4 I13 2.751(3) . ?
Sb4 I7 3.198(3) . ?
Sb4 I12 2.771(3) . ?
I7 Sb2 3.157(3) . ?
I15 Sb5 2.739(3) . ?
I24 Sb7 3.238(3) . ?
I16 Sb5 2.780(3) . ?
I11 Sb3 3.126(3) . ?
Sb6 I19 2.800(3) . ?
Sb6 I20 2.763(3) . ?
Sb6 I18 2.755(3) . ?
I33 Sb10 2.789(3) . ?
Sb10 I28 3.152(3) . ?
Sb10 I34 2.900(3) . ?
Sb10 I32 2.749(3) . ?
Sb3 I10 2.761(3) . ?
Sb3 I8 2.914(3) . ?
Sb2 I4 2.894(3) . ?
Sb2 I5 2.747(3) . ?
Sb2 I6 2.786(3) . ?
I27 Sb8 2.771(3) . ?
I17 Sb5 2.832(3) . ?
I28 Sb8 3.204(3) . ?
Sb7 I23 2.797(3) . ?
Sb7 I21 2.827(3) . ?
Sb7 I22 2.738(3) . ?
I1 Sb1 2.772(3) . ?
I3 Sb1 2.798(3) . ?
Sb8 I25 2.885(3) . ?
Sb8 I26 2.759(3) . ?
I2 Sb1 2.755(3) . ?
Cu3 N10 2.01(2) . ?
Cu3 N11 1.979(13) . ?
Cu3 N9 1.977(14) . ?
Cu3 N12 2.003(15) . ?
Cu4 N16 1.974(14) . ?
Cu4 N15 1.992(15) . ?
Cu4 N14 1.996(16) . ?
Cu4 N13 1.951(14) . ?
Cu1 N3 1.94(2) . ?
Cu1 N1 1.995(13) . ?
Cu1 N2 2.004(15) . ?
Cu1 N4 1.985(14) . ?
Cu2 N7 1.987(15) . ?
Cu2 N6 2.008(17) . ?
Cu2 N8 1.952(15) . ?
Cu2 N5 1.996(14) . ?
N3 C5 1.13(3) . ?
N10 C19 1.11(3) . ?
C19 C20 1.51(4) . ?
C5 C6 1.41(4) . ?
N16 C31 1.12(2) . ?
N7 C13 1.13(2) . ?
N6 C11 1.12(2) . ?
N15 C29 1.13(2) . ?
N14 C27 1.10(2) . ?
N8 C15 1.12(2) . ?
N13 C25 1.151(19) . ?
N11 C21 1.099(19) . ?
N1 C1 1.124(19) . ?
C11 C12 1.46(3) . ?
N5 C9 1.10(2) . ?
N9 C17 1.12(2) . ?
N2 C3 1.13(2) . ?
N12 C23 1.13(2) . ?
N4 C7 1.09(2) . ?
C13 C14 1.314(18) . ?
C31 C32 1.44(3) . ?
C27 C28 1.48(3) . ?
C15 C16 1.42(4) . ?
C2 C1 1.45(2) . ?
C21 C22 1.39(4) . ?
C25 C26 1.29(2) . ?
C7 C8 1.46(3) . ?
C30 C29 1.46(3) . ?
C23 C24 1.42(4) . ?
C3 C4 1.61(3) . ?
C9 C10 1.52(3) . ?
C17 C18 1.48(3) . ?

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
I30 Sb9 I24 168.27(9) . . ?
I31 Sb9 I24 91.77(9) . . ?
I31 Sb9 I30 93.24(9) . . ?
I31 Sb9 I29 97.57(9) . . ?
I29 Sb9 I24 92.55(8) . . ?
I29 Sb9 I30 97.29(9) . . ?
I14 Sb4 I7 171.93(9) . . ?
I13 Sb4 I14 95.46(9) . . ?
I13 Sb4 I7 90.22(8) . . ?
I13 Sb4 I12 97.59(9) . . ?
I12 Sb4 I14 94.25(8) . . ?
I12 Sb4 I7 90.66(8) . . ?
Sb2 I7 Sb4 171.37(9) . . ?
Sb9 I24 Sb7 170.43(9) . . ?
I20 Sb6 I19 97.58(9) . . ?
I18 Sb6 I19 95.53(9) . . ?
I18 Sb6 I20 96.88(9) . . ?
I33 Sb10 I28 91.13(8) . . ?
I33 Sb10 I34 93.97(9) . . ?
I34 Sb10 I28 170.04(10) . . ?
I32 Sb10 I33 96.51(9) . . ?
I32 Sb10 I28 92.02(8) . . ?
I32 Sb10 I34 95.88(9) . . ?
I9 Sb3 I11 95.85(8) . . ?
I9 Sb3 I10 97.24(9) . . ?
I9 Sb3 I8 96.70(9) . . ?
I10 Sb3 I11 91.02(9) . . ?
I10 Sb3 I8 93.62(9) . . ?
I8 Sb3 I11 165.95(9) . . ?
I4 Sb2 I7 168.95(9) . . ?
I5 Sb2 I7 93.51(8) . . ?
I5 Sb2 I4 95.49(9) . . ?
I5 Sb2 I6 96.76(9) . . ?
I6 Sb2 I7 90.78(8) . . ?
I6 Sb2 I4 94.51(9) . . ?
Sb10 I28 Sb8 171.43(9) . . ?
I23 Sb7 I24 92.71(8) . . ?
I23 Sb7 I21 93.76(8) . . ?
I21 Sb7 I24 170.71(9) . . ?
I22 Sb7 I24 89.06(8) . . ?
I22 Sb7 I23 97.09(9) . . ?
I22 Sb7 I21 96.74(10) . . ?
I15 Sb5 I16 97.15(9) . . ?
I15 Sb5 I17 96.89(10) . . ?
I16 Sb5 I17 93.94(8) . . ?
I27 Sb8 I28 90.15(8) . . ?
I27 Sb8 I25 95.57(8) . . ?
I25 Sb8 I28 171.50(10) . . ?
I26 Sb8 I27 97.55(9) . . ?
I26 Sb8 I28 91.81(8) . . ?
I26 Sb8 I25 93.66(8) . . ?
I1 Sb1 I3 96.83(9) . . ?
I2 Sb1 I1 96.60(9) . . ?
I2 Sb1 I3 95.34(9) . . ?
N11 Cu3 N10 112.8(7) . . ?
N11 Cu3 N12 101.9(6) . . ?
N9 Cu3 N10 103.9(7) . . ?
N9 Cu3 N11 114.4(6) . . ?
N9 Cu3 N12 112.8(6) . . ?
N12 Cu3 N10 111.2(7) . . ?
N16 Cu4 N15 114.6(6) . . ?
N16 Cu4 N14 113.3(6) . . ?
N15 Cu4 N14 99.5(6) . . ?
N13 Cu4 N16 101.1(6) . . ?
N13 Cu4 N15 115.6(6) . . ?
N13 Cu4 N14 113.4(6) . . ?
N3 Cu1 N1 102.8(7) . . ?
N3 Cu1 N2 112.2(7) . . ?
N3 Cu1 N4 114.4(7) . . ?
N1 Cu1 N2 111.8(6) . . ?
N4 Cu1 N1 113.8(6) . . ?
N4 Cu1 N2 102.2(6) . . ?
N7 Cu2 N6 114.9(6) . . ?
N7 Cu2 N5 114.5(6) . . ?
N8 Cu2 N7 99.7(6) . . ?
N8 Cu2 N6 113.8(6) . . ?
N8 Cu2 N5 117.2(6) . . ?
N5 Cu2 N6 97.8(6) . . ?
C5 N3 Cu1 172.8(19) . . ?
C19 N10 Cu3 165.9(19) . . ?
N10 C19 C20 174(2) . . ?
N3 C5 C6 177(3) . . ?
C31 N16 Cu4 174.7(14) . . ?
C13 N7 Cu2 171.1(13) . . ?
C11 N6 Cu2 174.7(15) . . ?
C29 N15 Cu4 174.5(15) . . ?
C27 N14 Cu4 172.6(15) . . ?
C15 N8 Cu2 172.0(14) . . ?
C25 N13 Cu4 173.3(13) . . ?
C21 N11 Cu3 168.4(13) . . ?
C1 N1 Cu1 168.3(14) . . ?
N6 C11 C12 176.0(19) . . ?
C9 N5 Cu2 171.6(15) . . ?
C17 N9 Cu3 168.4(15) . . ?
C3 N2 Cu1 172.7(13) . . ?
C23 N12 Cu3 171.5(14) . . ?
C7 N4 Cu1 173.8(14) . . ?
N7 C13 C14 176(3) . . ?
N16 C31 C32 178(2) . . ?
N14 C27 C28 178(2) . . ?
N8 C15 C16 173(2) . . ?
N11 C21 C22 178(3) . . ?
N13 C25 C26 177(2) . . ?
N1 C1 C2 178.5(18) . . ?
N4 C7 C8 173(2) . . ?
N12 C23 C24 173(2) . . ?
N2 C3 C4 174.4(17) . . ?
N5 C9 C10 177(2) . . ?
N15 C29 C30 178(2) . . ?
N9 C17 C18 177.1(19) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.77(5)
2 0.23(5)

####################################################################### 
# 
# 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_compound4
_database_code_depnum_ccdc_archive 'CCDC 1881278'
loop_
_audit_author_name
_audit_author_address
'Johanna Heine'
;University of Marburg
Germany
;
_audit_update_record             
;
2018-11-26 deposited with the CCDC.	2019-03-18 downloaded from the CCDC.
;
_audit_creation_date             2018-11-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'I4 Sb, I3 Sb, C8 H12 Cu N4'
_chemical_formula_sum            'C8 H12 Cu I7 N4 Sb2'
_chemical_formula_weight         1359.56
_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'
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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.3965(2)
_cell_length_b                   16.7953(7)
_cell_length_c                   21.6770(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.449(3)
_cell_angle_gamma                90
_cell_volume                     2690.40(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    26975
_cell_measurement_temperature    100
_cell_measurement_theta_max      32.24
_cell_measurement_theta_min      1.88
_shelx_estimated_absorpt_T_max   0.568
_shelx_estimated_absorpt_T_min   0.179
_exptl_absorpt_coefficient_mu    10.810
_exptl_absorpt_correction_T_max  0.5577
_exptl_absorpt_correction_T_min  0.2349
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-Red32 1.63.4'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    3.357
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'rect. Prism'
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.243
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.059
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1101
_diffrn_reflns_av_unetI/netI     0.0775
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            55242
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.980
_diffrn_reflns_theta_min         1.881
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       'area detetor, ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6076
_reflns_number_total             9237
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         2.675
_refine_diff_density_min         -3.415
_refine_diff_density_rms         0.394
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.805
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         9237
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0312
_refine_ls_restrained_S_all      0.805
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0241P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0671
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C2(H2A,H2B,H2C), C8(H8A,H8B,H8C), C6(H6A,H6B,H6C)
;
_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
I4 I 0.57112(5) 0.93599(2) 0.41681(2) 0.01438(6) Uani 1 1 d . . . . .
I5 I 0.40665(5) 0.79969(2) 0.57056(2) 0.01693(7) Uani 1 1 d . . . . .
Sb2 Sb 0.24521(5) 0.92206(2) 0.49568(2) 0.01264(7) Uani 1 1 d . . . . .
I6 I -0.06380(5) 0.93252(2) 0.58072(2) 0.01696(7) Uani 1 1 d . . . . .
Sb1 Sb 0.40493(5) 1.07614(2) 0.31669(2) 0.01435(7) Uani 1 1 d . . . . .
I7 I 0.07937(5) 0.81124(2) 0.41421(2) 0.01925(7) Uani 1 1 d . . . . .
I1 I 0.72713(5) 1.07778(2) 0.25720(2) 0.02056(7) Uani 1 1 d . . . . .
I3 I 0.23946(6) 0.95807(2) 0.24506(2) 0.02352(8) Uani 1 1 d . . . . .
I2 I 0.26027(6) 1.20933(2) 0.25458(2) 0.02597(9) Uani 1 1 d . . . . .
Cu1 Cu 0.40507(10) 0.55760(4) 0.58082(3) 0.02155(14) Uani 1 1 d . . . . .
N1 N 0.6456(7) 0.6077(3) 0.57076(19) 0.0221(9) Uani 1 1 d . . . . .
N3 N 0.3113(7) 0.6083(3) 0.65556(19) 0.0220(9) Uani 1 1 d . . . . .
N2 N 0.4258(7) 0.4402(3) 0.5936(2) 0.0230(9) Uani 1 1 d . . . . .
C5 C 0.2812(8) 0.6349(3) 0.7019(2) 0.0216(11) Uani 1 1 d . . . . .
N4 N 0.2382(7) 0.5696(3) 0.50726(18) 0.0241(10) Uani 1 1 d . . . . .
C1 C 0.7696(8) 0.6466(3) 0.5737(2) 0.0210(11) Uani 1 1 d . . . . .
C3 C 0.4291(8) 0.3735(3) 0.5953(2) 0.0193(10) Uani 1 1 d . . . . .
C7 C 0.1618(8) 0.5688(3) 0.4613(2) 0.0228(11) Uani 1 1 d . . . . .
C4 C 0.4325(10) 0.2857(4) 0.5968(3) 0.0309(14) Uani 1 1 d . . . . .
H4A H 0.4790 0.2655 0.5582 0.046 Uiso 1 1 calc GR . . . .
H4B H 0.3097 0.2655 0.6017 0.046 Uiso 1 1 calc GR . . . .
H4C H 0.5112 0.2678 0.6316 0.046 Uiso 1 1 calc GR . . . .
C2 C 0.9260(9) 0.7008(4) 0.5783(3) 0.0259(13) Uani 1 1 d . . . . .
H2A H 0.9253 0.7353 0.5418 0.039 Uiso 1 1 calc GR . . . .
H2B H 1.0381 0.6696 0.5806 0.039 Uiso 1 1 calc GR . . . .
H2C H 0.9189 0.7336 0.6155 0.039 Uiso 1 1 calc GR . . . .
C8 C 0.0620(10) 0.5667(4) 0.4014(2) 0.0321(14) Uani 1 1 d . . . . .
H8A H 0.1270 0.5331 0.3727 0.048 Uiso 1 1 calc GR . . . .
H8B H 0.0514 0.6208 0.3847 0.048 Uiso 1 1 calc GR . . . .
H8C H -0.0591 0.5447 0.4067 0.048 Uiso 1 1 calc GR . . . .
C6 C 0.2402(11) 0.6676(5) 0.7612(3) 0.0379(17) Uani 1 1 d . . . . .
H6A H 0.2551 0.7255 0.7604 0.057 Uiso 1 1 calc GR . . . .
H6B H 0.3227 0.6448 0.7932 0.057 Uiso 1 1 calc GR . . . .
H6C H 0.1151 0.6545 0.7705 0.057 Uiso 1 1 calc GR . . . .


_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
I4 Sb2 3.0233(5) . ?
I5 Sb2 2.8492(4) . ?
Sb2 I6 3.2123(4) 3_576 ?
Sb2 I6 3.0023(5) . ?
Sb2 I7 2.8112(4) . ?
I6 Sb2 3.2123(4) 3_576 ?
Sb1 I1 2.7578(5) . ?
Sb1 I3 2.7710(5) . ?
Sb1 I2 2.7997(5) . ?
Cu1 N1 1.988(5) . ?
Cu1 N3 1.982(5) . ?
Cu1 N2 1.997(5) . ?
Cu1 N4 1.984(4) . ?
N1 C1 1.126(7) . ?
N3 C5 1.131(7) . ?
N2 C3 1.120(7) . ?
C5 C6 1.442(8) . ?
N4 C7 1.124(6) . ?
C1 C2 1.471(8) . ?
C3 C4 1.476(8) . ?
C7 C8 1.467(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I4 Sb2 I6 88.580(11) . 3_576 ?
I5 Sb2 I4 93.044(14) . . ?
I5 Sb2 I6 90.225(13) . . ?
I5 Sb2 I6 176.178(15) . 3_576 ?
I6 Sb2 I4 171.496(15) . . ?
I6 Sb2 I6 87.700(12) . 3_576 ?
I7 Sb2 I4 91.894(13) . . ?
I7 Sb2 I5 92.367(14) . . ?
I7 Sb2 I6 95.815(15) . . ?
I7 Sb2 I6 91.036(12) . 3_576 ?
Sb2 I6 Sb2 92.299(12) . 3_576 ?
I1 Sb1 I3 96.605(15) . . ?
I1 Sb1 I2 95.009(15) . . ?
I3 Sb1 I2 98.731(15) . . ?
N1 Cu1 N2 111.7(2) . . ?
N3 Cu1 N1 104.68(19) . . ?
N3 Cu1 N2 109.78(18) . . ?
N3 Cu1 N4 112.7(2) . . ?
N4 Cu1 N1 113.42(19) . . ?
N4 Cu1 N2 104.7(2) . . ?
C1 N1 Cu1 166.0(5) . . ?
C5 N3 Cu1 170.2(5) . . ?
C3 N2 Cu1 173.2(5) . . ?
N3 C5 C6 178.9(7) . . ?
C7 N4 Cu1 169.3(5) . . ?
N1 C1 C2 177.2(6) . . ?
N2 C3 C4 179.3(6) . . ?
N4 C7 C8 179.2(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_compound1
_database_code_depnum_ccdc_archive 'CCDC 1881279'
loop_
_audit_author_name
_audit_author_address
'Johanna Heine'
;University of Marburg
Germany
;
_audit_update_record             
;
2018-11-26 deposited with the CCDC.	2019-03-18 downloaded from the CCDC.
;
_audit_creation_date             2017-02-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(I8 Sb2), 2(I3 Sb), 4(C8 H12 Cu N4)'
_chemical_formula_sum            'C32 H48 Cu4 I22 N16 Sb6'
_chemical_formula_weight         4433.32
_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 0.0033 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'
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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   40.6216(12)
_cell_length_b                   40.6216(12)
_cell_length_c                   12.3875(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     20440.8(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9742
_cell_measurement_temperature    110
_cell_measurement_theta_max      25.24
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.049
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1068 before and 0.0741 after correction. The Ratio of minimum to maximum transmission is 0.6149. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.881
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             15520
_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1436
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            283017
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.332
_diffrn_reflns_theta_min         2.228
_diffrn_ambient_temperature      110.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6819
_reflns_number_total             9325
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.897
_refine_diff_density_min         -1.931
_refine_diff_density_rms         0.213
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         9325
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0434
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0229P)²+688.6431P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0895
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C8) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C12) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C16(H16A,H16B,H16C), C8(H8A,H8B,H8C), C12(H12A,H12B,
 H12C), C6(H6A,H6B,H6C), C4(H4A,H4B,H4C), C2(H2A,H2B,H2C), C14(H14A,H14B,H14C)
;
_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
I8 I 0.46556(2) 0.51616(2) 0.12659(5) 0.01178(13) Uani 1 1 d . . . . .
Sb2 Sb 0.53437(2) 0.47742(2) 0.14667(5) 0.01186(14) Uani 1 1 d . . . . .
I7 I 0.49812(2) 0.41598(2) 0.12792(5) 0.01626(14) Uani 1 1 d . . . . .
I1 I 0.43664(2) 0.61985(2) 0.13552(5) 0.01470(14) Uani 1 1 d . . . . .
Sb1 Sb 0.50171(2) 0.58713(2) 0.14579(5) 0.01128(14) Uani 1 1 d . . . . .
I4 I 0.56727(2) 0.54776(2) 0.13740(5) 0.01599(14) Uani 1 1 d . . . . .
I6 I 0.59658(2) 0.44548(2) 0.13547(5) 0.01709(15) Uani 1 1 d . . . . .
Sb3 Sb 0.39197(2) 0.54982(2) 0.14045(5) 0.01250(14) Uani 1 1 d . . . . .
I2 I 0.50167(2) 0.58430(2) 0.37080(5) 0.01874(15) Uani 1 1 d . . . . .
I3 I 0.53490(2) 0.64927(2) 0.12843(5) 0.01834(14) Uani 1 1 d . . . . .
I9 I 0.39717(2) 0.54816(2) 0.36483(5) 0.02048(15) Uani 1 1 d . . . . .
I5 I 0.53164(2) 0.47599(2) 0.37286(5) 0.02286(15) Uani 1 1 d . . . . .
I11 I 0.36282(2) 0.48861(2) 0.11374(6) 0.02540(16) Uani 1 1 d . . . . .
I10 I 0.33376(2) 0.58723(2) 0.13031(6) 0.02815(17) Uani 1 1 d . . . . .
Cu1 Cu 0.32775(3) 0.58964(3) 0.63188(10) 0.0220(3) Uani 1 1 d . . . . .
Cu2 Cu 0.53350(3) 0.65031(3) 0.62352(10) 0.0231(3) Uani 1 1 d . . . . .
N6 N 0.55323(19) 0.6058(2) 0.6211(6) 0.0222(19) Uani 1 1 d . . . . .
N1 N 0.3424(2) 0.6158(2) 0.7601(7) 0.0209(19) Uani 1 1 d . . . . .
C11 C 0.5596(2) 0.5786(2) 0.6213(8) 0.020(2) Uani 1 1 d . . . . .
N8 N 0.5473(2) 0.6760(2) 0.7501(8) 0.035(2) Uani 1 1 d . . . . .
N2 N 0.2800(2) 0.5786(2) 0.6421(7) 0.025(2) Uani 1 1 d . . . . .
N5 N 0.4849(2) 0.6409(2) 0.6200(7) 0.031(2) Uani 1 1 d . . . . .
N3 N 0.3490(2) 0.5454(2) 0.6258(7) 0.027(2) Uani 1 1 d . . . . .
C5 C 0.3592(3) 0.5191(3) 0.6294(8) 0.026(2) Uani 1 1 d . . . . .
N7 N 0.5481(2) 0.6774(2) 0.4991(8) 0.038(2) Uani 1 1 d . . . . .
C10 C 0.4274(3) 0.6172(3) 0.6077(9) 0.035(3) Uani 1 1 d . . . . .
H10A H 0.4239 0.6092 0.5338 0.053 Uiso 1 1 calc GR . . . .
H10B H 0.4110 0.6340 0.6249 0.053 Uiso 1 1 calc GR . . . .
H10C H 0.4252 0.5987 0.6583 0.053 Uiso 1 1 calc GR . . . .
C16 C 0.5723(3) 0.7157(3) 0.8959(10) 0.039(3) Uani 1 1 d . . . . .
H16A H 0.5740 0.7381 0.8673 0.058 Uiso 1 1 calc GR . . . .
H16B H 0.5943 0.7077 0.9151 0.058 Uiso 1 1 calc GR . . . .
H16C H 0.5583 0.7157 0.9603 0.058 Uiso 1 1 calc GR . . . .
C9 C 0.4581(3) 0.6303(3) 0.6159(9) 0.033(3) Uani 1 1 d . . . . .
C15 C 0.5579(3) 0.6941(3) 0.8139(10) 0.032(3) Uani 1 1 d . . . . .
C13 C 0.5601(3) 0.6949(3) 0.4347(10) 0.030(3) Uani 1 1 d . . . . .
C1 C 0.3540(2) 0.6317(2) 0.8261(7) 0.016(2) Uani 1 1 d . U . . .
N4 N 0.3416(2) 0.6163(2) 0.5060(7) 0.0233(19) Uani 1 1 d . . . . .
C8 C 0.3624(2) 0.6530(2) 0.3450(7) 0.016(2) Uani 1 1 d . U . . .
H8A H 0.3698 0.6742 0.3735 0.025 Uiso 1 1 calc GR . . . .
H8B H 0.3445 0.6565 0.2932 0.025 Uiso 1 1 calc GR . . . .
H8C H 0.3808 0.6420 0.3089 0.025 Uiso 1 1 calc GR . . . .
C7 C 0.3503(2) 0.6320(2) 0.4356(8) 0.016(2) Uani 1 1 d . . . . .
C12 C 0.5679(3) 0.5439(2) 0.6258(10) 0.033(3) Uani 1 1 d . U . . .
H12A H 0.5588 0.5327 0.5625 0.049 Uiso 1 1 calc GR . . . .
H12B H 0.5587 0.5342 0.6916 0.049 Uiso 1 1 calc GR . . . .
H12C H 0.5919 0.5414 0.6261 0.049 Uiso 1 1 calc GR . . . .
C3 C 0.2544(2) 0.5670(2) 0.6403(8) 0.020(2) Uani 1 1 d . . . . .
C6 C 0.3729(3) 0.4873(3) 0.6266(10) 0.039(3) Uani 1 1 d . U . . .
H6A H 0.3882 0.4846 0.6871 0.058 Uiso 1 1 calc GR . . . .
H6B H 0.3848 0.4842 0.5584 0.058 Uiso 1 1 calc GR . . . .
H6C H 0.3553 0.4709 0.6321 0.058 Uiso 1 1 calc GR . . . .
C4 C 0.2206(3) 0.5533(3) 0.6313(10) 0.035(3) Uani 1 1 d . U . . .
H4A H 0.2195 0.5323 0.6701 0.052 Uiso 1 1 calc GR . . . .
H4B H 0.2153 0.5497 0.5551 0.052 Uiso 1 1 calc GR . . . .
H4C H 0.2048 0.5688 0.6628 0.052 Uiso 1 1 calc GR . . . .
C2 C 0.3690(3) 0.6530(3) 0.9129(10) 0.047(4) Uani 1 1 d . U . . .
H2A H 0.3521 0.6586 0.9663 0.071 Uiso 1 1 calc GR . . . .
H2B H 0.3776 0.6732 0.8805 0.071 Uiso 1 1 calc GR . . . .
H2C H 0.3869 0.6409 0.9483 0.071 Uiso 1 1 calc GR . . . .
C14 C 0.5754(3) 0.7156(3) 0.3543(10) 0.038(3) Uani 1 1 d . . . . .
H14A H 0.5611 0.7171 0.2909 0.056 Uiso 1 1 calc GR . . . .
H14B H 0.5966 0.7061 0.3332 0.056 Uiso 1 1 calc GR . . . .
H14C H 0.5789 0.7377 0.3843 0.056 Uiso 1 1 calc GR . . . .


_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
I8 Sb2 3.2173(8) . ?
Sb2 I7 2.9072(8) . ?
Sb2 I4 3.1566(8) . ?
Sb2 I6 2.8442(8) . ?
Sb2 I5 2.8047(9) . ?
I1 Sb1 2.9614(8) . ?
Sb1 I4 3.1082(8) . ?
Sb1 I2 2.7896(9) . ?
Sb1 I3 2.8699(8) . ?
Sb3 I9 2.7883(9) . ?
Sb3 I11 2.7741(9) . ?
Sb3 I10 2.8136(9) . ?
Cu1 N1 2.001(9) . ?
Cu1 N2 1.993(9) . ?
Cu1 N3 1.994(9) . ?
Cu1 N4 1.979(9) . ?
Cu2 N6 1.978(9) . ?
Cu2 N8 1.964(10) . ?
Cu2 N5 2.010(9) . ?
Cu2 N7 1.984(11) . ?
N6 C11 1.137(12) . ?
N1 C1 1.144(12) . ?
C11 C12 1.447(14) . ?
N8 C15 1.164(15) . ?
N2 C3 1.142(12) . ?
N5 C9 1.175(14) . ?
N3 C5 1.147(12) . ?
C5 C6 1.408(15) . ?
N7 C13 1.177(14) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 C9 1.359(16) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C15 1.464(17) . ?
C13 C14 1.443(15) . ?
C1 C2 1.507(15) . ?
N4 C7 1.137(12) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 C7 1.492(13) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C3 C4 1.487(14) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I7 Sb2 I8 88.49(2) . . ?
I7 Sb2 I4 171.38(3) . . ?
I4 Sb2 I8 85.54(2) . . ?
I6 Sb2 I8 172.45(3) . . ?
I6 Sb2 I7 93.12(2) . . ?
I6 Sb2 I4 92.01(2) . . ?
I5 Sb2 I8 93.04(2) . . ?
I5 Sb2 I7 92.41(3) . . ?
I5 Sb2 I4 94.12(2) . . ?
I5 Sb2 I6 94.26(3) . . ?
I1 Sb1 I4 173.87(3) . . ?
I2 Sb1 I1 93.49(3) . . ?
I2 Sb1 I4 90.73(2) . . ?
I2 Sb1 I3 96.40(3) . . ?
I3 Sb1 I1 91.23(2) . . ?
I3 Sb1 I4 92.72(2) . . ?
Sb1 I4 Sb2 95.84(2) . . ?
I9 Sb3 I10 96.96(3) . . ?
I11 Sb3 I9 97.44(3) . . ?
I11 Sb3 I10 96.89(3) . . ?
N2 Cu1 N1 111.0(3) . . ?
N2 Cu1 N3 102.8(3) . . ?
N3 Cu1 N1 112.3(3) . . ?
N4 Cu1 N1 104.5(3) . . ?
N4 Cu1 N2 116.7(3) . . ?
N4 Cu1 N3 109.8(4) . . ?
N6 Cu2 N5 102.9(3) . . ?
N6 Cu2 N7 111.9(4) . . ?
N8 Cu2 N6 112.4(4) . . ?
N8 Cu2 N5 113.4(4) . . ?
N8 Cu2 N7 104.0(4) . . ?
N7 Cu2 N5 112.4(4) . . ?
C11 N6 Cu2 169.2(8) . . ?
C1 N1 Cu1 171.8(8) . . ?
N6 C11 C12 177.9(12) . . ?
C15 N8 Cu2 169.7(10) . . ?
C3 N2 Cu1 167.7(8) . . ?
C9 N5 Cu2 169.3(9) . . ?
C5 N3 Cu1 173.7(9) . . ?
N3 C5 C6 175.7(12) . . ?
C13 N7 Cu2 170.7(10) . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
N5 C9 C10 177.5(13) . . ?
N8 C15 C16 177.4(13) . . ?
N7 C13 C14 178.2(13) . . ?
N1 C1 C2 179.4(11) . . ?
C7 N4 Cu1 177.9(9) . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
N4 C7 C8 178.6(11) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C3 C4 176.1(11) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 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 0.000 0.250 -0.719 171.2 49.6 ?
2 0.000 0.750 0.114 171.2 49.6 ?
3 0.250 0.000 -0.485 338.3 85.1 ?
4 0.250 0.500 -0.771 338.3 88.4 ?
5 0.500 0.250 -0.553 171.2 49.6 ?
6 0.500 0.750 -0.760 171.2 49.6 ?
7 0.750 0.000 -0.284 338.3 88.4 ?
8 0.750 0.500 -0.009 338.3 85.1 ?

_olex2_submission_special_instructions 'No special instructions were received'
