# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1902928'
loop_
_audit_author_name
_audit_author_address
'Leyu Bi'
;Xi'an Jiaotong University
China
;
_audit_update_record             
;
2019-03-13 deposited with the CCDC.	2020-03-14 downloaded from the CCDC.
;
_audit_creation_date             2019-03-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'Bi3 Cu I20, 10(C5 H12 N)'
_chemical_formula_sum            'C50 H120 Bi3 Cu I20 N10'
_chemical_formula_weight         4090.03
_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'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.158(9)
_cell_length_b                   13.635(9)
_cell_length_c                   16.187(11)
_cell_angle_alpha                77.886(9)
_cell_angle_beta                 67.137(9)
_cell_angle_gamma                75.691(9)
_cell_volume                     2572(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5373
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.238
_cell_measurement_theta_min      2.513
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.354
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.641
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1828
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.28
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_av_unetI/netI     0.0846
_diffrn_reflns_Laue_measured_fraction_full 0.944
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23252
_diffrn_reflns_point_group_measured_fraction_full 0.944
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.554
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4591
_reflns_number_total             8799
_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 v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.087
_refine_diff_density_min         -1.609
_refine_diff_density_rms         0.189
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         8799
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1239
_refine_ls_R_factor_gt           0.0568
_refine_ls_restrained_S_all      1.010
_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)+(0.0751P)²+1.9040P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1740
_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
2. Restrained distances
 C10-C6
 1.45 with sigma of 0.03
 C6-C7
 1.45 with sigma of 0.03
 C7-C8
 1.45 with sigma of 0.03
 C8-C9
 1.45 with sigma of 0.03
 C9-C10
 1.45 with sigma of 0.03
 C10-C7
 2.45 with sigma of 0.03
 C10-C8
 2.45 with sigma of 0.03
 C6-C9
 2.45 with sigma of 0.03
 C6-C8
 2.45 with sigma of 0.03
 C7-C9
 2.45 with sigma of 0.03
 N2-C10
 2.4 with sigma of 0.03
 N2-C7
 2.4 with sigma of 0.03
 I2-H2E
 3.06 with sigma of 0.02
 H1C-I2
 3.28 with sigma of 0.02
 N1-C1
 1.42 with sigma of 0.03
 N2-C6
 1.42 with sigma of 0.03
 N4-C16
 1.42 with sigma of 0.03
 H1C-H5B
 2.01 with sigma of 0.05
3.a Ternary CH refined with riding coordinates:
 C1(H1), C6(H6), C11(H11), C16(H16), C21(H21)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C7(H7A,H7B), C8(H8A,H8B),
 C9(H9A,H9B), C10(H10A,H10B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B),
 C15(H15A,H15B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B),
  C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B)
3.c Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), N2(H2C,H2D,H2E), N3(H3C,H3D,H3E), N4(H4C,H4D,H4E), N5(H5C,
 H5D,H5E)
;
_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
Bi1 Bi 0.64513(5) 0.69224(5) 0.09034(4) 0.0647(2) Uani 1 1 d . . . . .
Bi2 Bi 0.0000 0.5000 0.5000 0.0723(3) Uani 1 2 d S T P . .
I1 I 0.66405(12) 0.83085(9) -0.09707(7) 0.0897(4) Uani 1 1 d . . . . .
I2 I 0.75722(12) 0.50830(10) -0.00909(8) 0.1013(4) Uani 1 1 d D . . . .
I3 I 0.40471(10) 0.67168(9) 0.11116(9) 0.0891(4) Uani 1 1 d . . . . .
I4 I 0.52616(10) 0.89321(9) 0.18884(8) 0.0861(4) Uani 1 1 d . . . . .
I5 I 0.86864(10) 0.71951(11) 0.09202(10) 0.0996(4) Uani 1 1 d . . . . .
I6 I 0.60534(11) 0.56668(9) 0.27264(7) 0.0923(4) Uani 1 1 d . . . . .
I7 I 0.44688(10) 0.67627(9) 0.52716(8) 0.0847(4) Uani 1 1 d . . . . .
I8 I 0.23018(12) 0.50504(12) 0.50423(15) 0.1429(7) Uani 1 1 d . . . . .
I9 I 0.07438(17) 0.59024(12) 0.29829(9) 0.1381(7) Uani 1 1 d . . . . .
I10 I 0.08867(13) 0.28219(11) 0.44735(11) 0.1203(5) Uani 1 1 d . . . . .
Cu1 Cu 0.5000 0.5000 0.5000 0.269(4) Uani 1 2 d S T P . .
N1 N 0.691(2) 0.610(2) -0.235(2) 0.271(16) Uiso 1 1 d D . . . .
H1A H 0.7142 0.6637 -0.2294 0.325 Uiso 1 1 calc GR . . . .
H1B H 0.7452 0.5748 -0.2762 0.325 Uiso 1 1 calc GR . . . .
H1C H 0.6722 0.5707 -0.1818 0.325 Uiso 1 1 calc DGR . . . .
C1 C 0.598(3) 0.644(2) -0.260(2) 0.174(11) Uiso 1 1 d D . . . .
H1 H 0.5983 0.5973 -0.2989 0.208 Uiso 1 1 calc R . . . .
C2 C 0.5813(19) 0.7550(18) -0.3067(16) 0.130(8) Uiso 1 1 d . . . . .
H2A H 0.6328 0.7930 -0.3035 0.156 Uiso 1 1 calc R . . . .
H2B H 0.5899 0.7575 -0.3693 0.156 Uiso 1 1 calc R . . . .
C3 C 0.467(2) 0.792(2) -0.2522(18) 0.145(9) Uiso 1 1 d . . . . .
H3A H 0.4658 0.8430 -0.2178 0.174 Uiso 1 1 calc R . . . .
H3B H 0.4247 0.8246 -0.2912 0.174 Uiso 1 1 calc R . . . .
C4 C 0.416(3) 0.713(3) -0.193(2) 0.188(12) Uiso 1 1 d . . . . .
H4A H 0.3631 0.7370 -0.1365 0.226 Uiso 1 1 calc R . . . .
H4B H 0.3767 0.6851 -0.2195 0.226 Uiso 1 1 calc R . . . .
C5 C 0.503(3) 0.638(3) -0.177(3) 0.221(16) Uiso 1 1 d . . . . .
H5A H 0.4835 0.5713 -0.1615 0.265 Uiso 1 1 calc R . . . .
H5B H 0.5201 0.6527 -0.1277 0.265 Uiso 1 1 calc DR . . . .
N2 N 1.041(4) 0.540(2) -0.156(3) 0.37(2) Uiso 1 1 d D . . . .
H2C H 1.1007 0.4960 -0.1484 0.442 Uiso 1 1 calc GR . . . .
H2D H 1.0079 0.5096 -0.1797 0.442 Uiso 1 1 calc GR . . . .
H2E H 0.9935 0.5582 -0.1031 0.442 Uiso 1 1 calc DGR . . . .
C6 C 1.076(4) 0.624(2) -0.214(3) 0.38(3) Uiso 1 1 d D . . . .
H6 H 1.1295 0.6010 -0.2708 0.451 Uiso 1 1 calc R . . . .
C7 C 1.134(4) 0.682(3) -0.180(3) 0.34(3) Uiso 1 1 d D . . . .
H7A H 1.0977 0.6835 -0.1153 0.408 Uiso 1 1 calc R . . . .
H7B H 1.2122 0.6502 -0.1931 0.408 Uiso 1 1 calc R . . . .
C8 C 1.122(3) 0.787(3) -0.231(3) 0.26(2) Uiso 1 1 d D . . . .
H8A H 1.1031 0.8380 -0.1908 0.315 Uiso 1 1 calc R . . . .
H8B H 1.1927 0.7963 -0.2796 0.315 Uiso 1 1 calc R . . . .
C9 C 1.034(4) 0.799(3) -0.268(3) 0.29(2) Uiso 1 1 d D . . . .
H9A H 1.0644 0.8093 -0.3333 0.349 Uiso 1 1 calc R . . . .
H9B H 0.9761 0.8580 -0.2472 0.349 Uiso 1 1 calc R . . . .
C10 C 0.984(4) 0.702(3) -0.234(4) 0.38(3) Uiso 1 1 d D . . . .
H10A H 0.9172 0.7104 -0.1803 0.451 Uiso 1 1 calc R . . . .
H10B H 0.9652 0.6834 -0.2803 0.451 Uiso 1 1 calc R . . . .
N3 N 0.6495(12) 1.0626(10) -0.0180(10) 0.088(4) Uani 1 1 d . . . . .
H3C H 0.6182 1.0107 -0.0156 0.106 Uiso 1 1 calc GR . . . .
H3D H 0.6607 1.1005 -0.0716 0.106 Uiso 1 1 calc GR . . . .
H3E H 0.6043 1.1006 0.0254 0.106 Uiso 1 1 calc GR . . . .
C11 C 0.7599(15) 1.0221(15) -0.0049(11) 0.088(5) Uani 1 1 d . . . . .
H11 H 0.7637 0.9504 0.0216 0.105 Uiso 1 1 calc R . . . .
C12 C 0.8532(16) 1.0318(19) -0.0931(16) 0.126(8) Uani 1 1 d . . . . .
H12A H 0.8266 1.0377 -0.1424 0.152 Uiso 1 1 calc R . . . .
H12B H 0.9125 0.9724 -0.0970 0.152 Uiso 1 1 calc R . . . .
C13 C 0.897(2) 1.129(2) -0.0985(18) 0.148(11) Uani 1 1 d . . . . .
H13A H 0.9782 1.1151 -0.1167 0.178 Uiso 1 1 calc R . . . .
H13B H 0.8754 1.1831 -0.1413 0.178 Uiso 1 1 calc R . . . .
C14 C 0.848(3) 1.156(3) -0.012(3) 0.179(13) Uani 1 1 d . . . . .
H14A H 0.7986 1.2217 -0.0134 0.215 Uiso 1 1 calc R . . . .
H14B H 0.9054 1.1623 0.0083 0.215 Uiso 1 1 calc R . . . .
C15 C 0.783(3) 1.082(2) 0.0520(18) 0.150(10) Uani 1 1 d . . . . .
H15A H 0.7130 1.1164 0.0926 0.180 Uiso 1 1 calc R . . . .
H15B H 0.8250 1.0377 0.0874 0.180 Uiso 1 1 calc R . . . .
N4 N 0.706(2) 0.7391(18) 0.3517(16) 0.184(9) Uiso 1 1 d D . . . .
H4C H 0.6925 0.7661 0.3010 0.220 Uiso 1 1 calc GR . . . .
H4D H 0.6466 0.7132 0.3914 0.220 Uiso 1 1 calc GR . . . .
H4E H 0.7660 0.6899 0.3398 0.220 Uiso 1 1 calc GR . . . .
C16 C 0.724(3) 0.816(2) 0.388(2) 0.181(12) Uiso 1 1 d D . . . .
H16 H 0.7459 0.7814 0.4402 0.217 Uiso 1 1 calc R . . . .
C17 C 0.830(3) 0.869(2) 0.316(2) 0.178(11) Uiso 1 1 d . . . . .
H17A H 0.8991 0.8368 0.3264 0.214 Uiso 1 1 calc R . . . .
H17B H 0.8396 0.8652 0.2542 0.214 Uiso 1 1 calc R . . . .
C18 C 0.798(3) 0.968(3) 0.335(3) 0.228(16) Uiso 1 1 d . . . . .
H18A H 0.7952 1.0139 0.2806 0.274 Uiso 1 1 calc R . . . .
H18B H 0.8506 0.9847 0.3550 0.274 Uiso 1 1 calc R . . . .
C19 C 0.691(3) 0.977(3) 0.402(3) 0.209(14) Uiso 1 1 d . . . . .
H19A H 0.6979 0.9847 0.4579 0.251 Uiso 1 1 calc R . . . .
H19B H 0.6442 1.0389 0.3854 0.251 Uiso 1 1 calc R . . . .
C20 C 0.636(3) 0.899(3) 0.420(2) 0.181(12) Uiso 1 1 d . . . . .
H20A H 0.5848 0.9138 0.3872 0.218 Uiso 1 1 calc R . . . .
H20B H 0.5949 0.8853 0.4839 0.218 Uiso 1 1 calc R . . . .
N5 N 0.3207(13) 0.7368(12) 0.3525(11) 0.109(5) Uiso 1 1 d . . . . .
H5C H 0.3743 0.7739 0.3240 0.130 Uiso 1 1 calc GR . . . .
H5D H 0.3129 0.7056 0.3129 0.130 Uiso 1 1 calc GR . . . .
H5E H 0.3395 0.6904 0.3943 0.130 Uiso 1 1 calc GR . . . .
C21 C 0.2116(16) 0.8054(15) 0.3971(13) 0.095(5) Uiso 1 1 d . . . . .
H21 H 0.1609 0.7639 0.4445 0.114 Uiso 1 1 calc R . . . .
C22 C 0.223(2) 0.887(2) 0.4365(17) 0.137(8) Uiso 1 1 d . . . . .
H22A H 0.1764 0.8823 0.5001 0.164 Uiso 1 1 calc R . . . .
H22B H 0.3003 0.8781 0.4321 0.164 Uiso 1 1 calc R . . . .
C23 C 0.192(3) 0.984(3) 0.394(3) 0.222(16) Uiso 1 1 d . . . . .
H23A H 0.2567 1.0110 0.3500 0.266 Uiso 1 1 calc R . . . .
H23B H 0.1480 1.0318 0.4372 0.266 Uiso 1 1 calc R . . . .
C24 C 0.123(3) 0.954(3) 0.350(3) 0.227(16) Uiso 1 1 d . . . . .
H24A H 0.0457 0.9609 0.3916 0.272 Uiso 1 1 calc R . . . .
H24B H 0.1249 1.0017 0.2962 0.272 Uiso 1 1 calc R . . . .
C25 C 0.161(2) 0.853(2) 0.3273(17) 0.143(9) Uiso 1 1 d . . . . .
H25A H 0.2162 0.8512 0.2666 0.172 Uiso 1 1 calc R . . . .
H25B H 0.0995 0.8222 0.3331 0.172 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 I1 3.174(2) . ?
Bi1 I2 3.013(2) . ?
Bi1 I3 3.126(2) . ?
Bi1 I4 3.206(2) . ?
Bi1 I5 3.065(2) . ?
Bi1 I6 3.006(2) . ?
Bi2 I8 3.074(2) 2_566 ?
Bi2 I8 3.074(2) . ?
Bi2 I9 3.092(2) 2_566 ?
Bi2 I9 3.092(2) . ?
Bi2 I10 3.080(2) . ?
Bi2 I10 3.080(2) 2_566 ?
I6 Cu1 3.398(2) . ?
I7 Cu1 2.415(2) . ?
I8 Cu1 3.508(3) . ?
Cu1 I7 2.415(2) 2_666 ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C1 1.38(2) . ?
C1 H1 0.9800 . ?
C1 C2 1.55(3) . ?
C1 C5 1.44(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.44(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.40(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.40(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
N2 H2C 0.8900 . ?
N2 H2D 0.8900 . ?
N2 H2E 0.8900 . ?
N2 C6 1.37(3) . ?
C6 H6 0.9800 . ?
C6 C7 1.52(3) . ?
C6 C10 1.49(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.51(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.47(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.53(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
N3 H3C 0.8900 . ?
N3 H3D 0.8900 . ?
N3 H3E 0.8900 . ?
N3 C11 1.50(2) . ?
C11 H11 0.9800 . ?
C11 C12 1.48(2) . ?
C11 C15 1.50(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.55(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.38(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.45(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
N4 H4C 0.8900 . ?
N4 H4D 0.8900 . ?
N4 H4E 0.8900 . ?
N4 C16 1.41(2) . ?
C16 H16 0.9800 . ?
C16 C17 1.65(4) . ?
C16 C20 1.42(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.37(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.41(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.34(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
N5 H5C 0.8900 . ?
N5 H5D 0.8900 . ?
N5 H5E 0.8900 . ?
N5 C21 1.51(2) . ?
C21 H21 0.9800 . ?
C21 C22 1.46(3) . ?
C21 C25 1.49(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.39(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.51(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.42(4) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?

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 Bi1 I4 88.44(6) . . ?
I2 Bi1 I1 89.35(6) . . ?
I2 Bi1 I3 93.39(5) . . ?
I2 Bi1 I4 177.79(4) . . ?
I2 Bi1 I5 91.80(5) . . ?
I3 Bi1 I1 88.62(4) . . ?
I3 Bi1 I4 86.44(4) . . ?
I5 Bi1 I1 95.54(4) . . ?
I5 Bi1 I3 173.38(4) . . ?
I5 Bi1 I4 88.53(5) . . ?
I6 Bi1 I1 174.99(4) . . ?
I6 Bi1 I2 93.06(6) . . ?
I6 Bi1 I3 86.85(4) . . ?
I6 Bi1 I4 89.13(6) . . ?
I6 Bi1 I5 88.77(5) . . ?
I8 Bi2 I8 180.0 2_566 . ?
I8 Bi2 I9 90.50(6) . . ?
I8 Bi2 I9 89.50(6) 2_566 . ?
I8 Bi2 I9 89.50(6) . 2_566 ?
I8 Bi2 I9 90.50(6) 2_566 2_566 ?
I8 Bi2 I10 89.75(5) 2_566 2_566 ?
I8 Bi2 I10 90.25(5) 2_566 . ?
I8 Bi2 I10 90.25(5) . 2_566 ?
I8 Bi2 I10 89.75(5) . . ?
I9 Bi2 I9 180.0 2_566 . ?
I10 Bi2 I9 89.50(5) 2_566 . ?
I10 Bi2 I9 90.50(5) 2_566 2_566 ?
I10 Bi2 I9 89.50(5) . 2_566 ?
I10 Bi2 I9 90.50(5) . . ?
I10 Bi2 I10 180.0 . 2_566 ?
Bi1 I6 Cu1 160.42(5) . . ?
Bi2 I8 Cu1 176.59(7) . . ?
I6 Cu1 I8 93.90(5) . . ?
I7 Cu1 I6 91.89(4) . . ?
I7 Cu1 I6 88.10(4) 2_666 . ?
I7 Cu1 I7 180.0 2_666 . ?
I7 Cu1 I8 89.81(4) 2_666 . ?
I7 Cu1 I8 90.19(4) . . ?
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 . . ?
N1 C1 H1 109.4 . . ?
N1 C1 C2 117(3) . . ?
N1 C1 C5 105(3) . . ?
C2 C1 H1 109.4 . . ?
C5 C1 H1 109.4 . . ?
C5 C1 C2 106(3) . . ?
C1 C2 H2A 111.6 . . ?
C1 C2 H2B 111.6 . . ?
H2A C2 H2B 109.4 . . ?
C3 C2 C1 101(2) . . ?
C3 C2 H2A 111.6 . . ?
C3 C2 H2B 111.6 . . ?
C2 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 C2 111(3) . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
C3 C4 H4A 110.6 . . ?
C3 C4 H4B 110.6 . . ?
H4A C4 H4B 108.7 . . ?
C5 C4 C3 106(3) . . ?
C5 C4 H4A 110.6 . . ?
C5 C4 H4B 110.6 . . ?
C1 C5 H5A 110.7 . . ?
C1 C5 H5B 110.7 . . ?
C4 C5 C1 105(3) . . ?
C4 C5 H5A 110.7 . . ?
C4 C5 H5B 110.7 . . ?
H5A C5 H5B 108.8 . . ?
H2C N2 H2D 109.5 . . ?
H2C N2 H2E 109.5 . . ?
H2D N2 H2E 109.5 . . ?
C6 N2 H2C 109.5 . . ?
C6 N2 H2D 109.5 . . ?
C6 N2 H2E 109.5 . . ?
N2 C6 H6 107.6 . . ?
N2 C6 C7 114(3) . . ?
N2 C6 C10 115(3) . . ?
C7 C6 H6 107.6 . . ?
C10 C6 H6 107.6 . . ?
C10 C6 C7 105(2) . . ?
C6 C7 H7A 110.9 . . ?
C6 C7 H7B 110.9 . . ?
H7A C7 H7B 108.9 . . ?
C8 C7 C6 104.2(17) . . ?
C8 C7 H7A 110.9 . . ?
C8 C7 H7B 110.9 . . ?
C7 C8 H8A 110.1 . . ?
C7 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
C9 C8 C7 108.1(15) . . ?
C9 C8 H8A 110.1 . . ?
C9 C8 H8B 110.1 . . ?
C8 C9 H9A 110.3 . . ?
C8 C9 H9B 110.3 . . ?
C8 C9 C10 107.3(16) . . ?
H9A C9 H9B 108.5 . . ?
C10 C9 H9A 110.3 . . ?
C10 C9 H9B 110.3 . . ?
C6 C10 C9 103.6(18) . . ?
C6 C10 H10A 111.0 . . ?
C6 C10 H10B 111.0 . . ?
C9 C10 H10A 111.0 . . ?
C9 C10 H10B 111.0 . . ?
H10A C10 H10B 109.0 . . ?
H3C N3 H3D 109.5 . . ?
H3C N3 H3E 109.5 . . ?
H3D N3 H3E 109.5 . . ?
C11 N3 H3C 109.5 . . ?
C11 N3 H3D 109.5 . . ?
C11 N3 H3E 109.5 . . ?
N3 C11 H11 109.8 . . ?
N3 C11 C15 113.7(18) . . ?
C12 C11 N3 109.8(16) . . ?
C12 C11 H11 109.8 . . ?
C12 C11 C15 103.6(18) . . ?
C15 C11 H11 109.8 . . ?
C11 C12 H12A 110.3 . . ?
C11 C12 H12B 110.3 . . ?
C11 C12 C13 107.0(18) . . ?
H12A C12 H12B 108.6 . . ?
C13 C12 H12A 110.3 . . ?
C13 C12 H12B 110.3 . . ?
C12 C13 H13A 110.8 . . ?
C12 C13 H13B 110.8 . . ?
H13A C13 H13B 108.9 . . ?
C14 C13 C12 105(2) . . ?
C14 C13 H13A 110.8 . . ?
C14 C13 H13B 110.8 . . ?
C13 C14 H14A 109.0 . . ?
C13 C14 H14B 109.0 . . ?
C13 C14 C15 113(3) . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 H14A 109.0 . . ?
C15 C14 H14B 109.0 . . ?
C11 C15 H15A 110.7 . . ?
C11 C15 H15B 110.7 . . ?
C14 C15 C11 105(2) . . ?
C14 C15 H15A 110.7 . . ?
C14 C15 H15B 110.7 . . ?
H15A C15 H15B 108.8 . . ?
H4C N4 H4D 109.5 . . ?
H4C N4 H4E 109.5 . . ?
H4D N4 H4E 109.5 . . ?
C16 N4 H4C 109.5 . . ?
C16 N4 H4D 109.5 . . ?
C16 N4 H4E 109.5 . . ?
N4 C16 H16 106.6 . . ?
N4 C16 C17 111(3) . . ?
N4 C16 C20 120(3) . . ?
C17 C16 H16 106.6 . . ?
C20 C16 H16 106.6 . . ?
C20 C16 C17 105(3) . . ?
C16 C17 H17A 111.2 . . ?
C16 C17 H17B 111.2 . . ?
H17A C17 H17B 109.2 . . ?
C18 C17 C16 103(3) . . ?
C18 C17 H17A 111.2 . . ?
C18 C17 H17B 111.2 . . ?
C17 C18 H18A 110.2 . . ?
C17 C18 H18B 110.2 . . ?
C17 C18 C19 108(4) . . ?
H18A C18 H18B 108.5 . . ?
C19 C18 H18A 110.2 . . ?
C19 C18 H18B 110.2 . . ?
C18 C19 H19A 108.3 . . ?
C18 C19 H19B 108.3 . . ?
H19A C19 H19B 107.4 . . ?
C20 C19 C18 116(4) . . ?
C20 C19 H19A 108.3 . . ?
C20 C19 H19B 108.3 . . ?
C16 C20 H20A 111.0 . . ?
C16 C20 H20B 111.0 . . ?
C19 C20 C16 104(3) . . ?
C19 C20 H20A 111.0 . . ?
C19 C20 H20B 111.0 . . ?
H20A C20 H20B 109.0 . . ?
H5C N5 H5D 109.5 . . ?
H5C N5 H5E 109.5 . . ?
H5D N5 H5E 109.5 . . ?
C21 N5 H5C 109.5 . . ?
C21 N5 H5D 109.5 . . ?
C21 N5 H5E 109.5 . . ?
N5 C21 H21 108.9 . . ?
C22 C21 N5 114.4(18) . . ?
C22 C21 H21 108.9 . . ?
C22 C21 C25 107.6(19) . . ?
C25 C21 N5 107.9(17) . . ?
C25 C21 H21 108.9 . . ?
C21 C22 H22A 109.0 . . ?
C21 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C23 C22 C21 113(3) . . ?
C23 C22 H22A 109.0 . . ?
C23 C22 H22B 109.0 . . ?
C22 C23 H23A 112.2 . . ?
C22 C23 H23B 112.2 . . ?
C22 C23 C24 98(3) . . ?
H23A C23 H23B 109.8 . . ?
C24 C23 H23A 112.2 . . ?
C24 C23 H23B 112.2 . . ?
C23 C24 H24A 108.9 . . ?
C23 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
C25 C24 C23 113(3) . . ?
C25 C24 H24A 108.9 . . ?
C25 C24 H24B 108.9 . . ?
C21 C25 H25A 111.9 . . ?
C21 C25 H25B 111.9 . . ?
C24 C25 C21 100(2) . . ?
C24 C25 H25A 111.9 . . ?
C24 C25 H25B 111.9 . . ?
H25A C25 H25B 109.6 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
