# 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_p-1
_database_code_depnum_ccdc_archive 'CCDC 1955920'
loop_
_audit_author_name
_audit_author_address
'Leyu Bi'
;Xi an Jiaotong University
China
;
_audit_update_record             
;
2019-09-25 deposited with the CCDC.	2020-03-14 downloaded from the CCDC.
;
_audit_creation_date             2019-09-25
_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        COA-CuBiI
_chemical_formula_moiety         'Bi Cu I8, 4(C8 H18 N)'
_chemical_formula_sum            'C32 H72 Bi Cu I8 N4'
_chemical_formula_weight         1800.65
_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                   13.101(5)
_cell_length_b                   13.284(5)
_cell_length_c                   16.269(7)
_cell_angle_alpha                102.821(5)
_cell_angle_beta                 102.415(5)
_cell_angle_gamma                96.146(5)
_cell_volume                     2660.4(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5179
_cell_measurement_temperature    150
_cell_measurement_theta_max      21.65
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.337
_shelx_estimated_absorpt_T_min   0.242
_exptl_absorpt_coefficient_mu    8.368
_exptl_absorpt_correction_T_max  0.337
_exptl_absorpt_correction_T_min  0.242
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.248
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1656
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   0.337
_exptl_transmission_factor_min   0.242
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0847
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23283
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.834
_diffrn_reflns_theta_min         1.593
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5535
_reflns_number_total             9986
_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         3.630
_refine_diff_density_min         -1.621
_refine_diff_density_rms         0.300
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         9986
_refine_ls_number_restraints     83
_refine_ls_R_factor_all          0.1596
_refine_ls_R_factor_gt           0.0993
_refine_ls_restrained_S_all      1.035
_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)+(0.1520P)²+57.7850P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2813
_refine_ls_wR_factor_ref         0.3173
_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
 N4-C25
 1.52 with sigma of 0.01
 C25-C32
 1.52 with sigma of 0.01
 C32-C31
 1.52 with sigma of 0.01
 C31-C30
 1.52 with sigma of 0.01
 C30-C29
 1.52 with sigma of 0.01
 C29-C28
 1.52 with sigma of 0.01
 C28-C27
 1.52 with sigma of 0.01
 C27-C26
 1.52 with sigma of 0.01
 C26-C25
 1.52 with sigma of 0.01
 N3-C17
 1.52 with sigma of 0.01
 C17-C18
 1.52 with sigma of 0.01
 C18-C19
 1.52 with sigma of 0.01
 C19-C20
 1.52 with sigma of 0.01
 C20-C21
 1.52 with sigma of 0.01
 C21-C22
 1.52 with sigma of 0.01
 C22-C23
 1.52 with sigma of 0.01
 C23-C24
 1.52 with sigma of 0.01
 C24-C17
 1.52 with sigma of 0.01
 N1-C1
 1.52 with sigma of 0.01
 C2-C3
 1.52 with sigma of 0.01
 C3-C4
 1.52 with sigma of 0.01
 C10-C9
 1.52 with sigma of 0.01
 C9-N2
 1.52 with sigma of 0.01
 C9-C16
 1.52 with sigma of 0.01
 C2-C4
 2.6 with sigma of 0.01
 C3-C5
 2.6 with sigma of 0.01
 C4-C6
 2.6 with sigma of 0.01
 N1-C8
 2.6 with sigma of 0.01
 N1-C2
 2.6 with sigma of 0.01
 N2-C10
 2.6 with sigma of 0.01
 N2-C16
 2.6 with sigma of 0.01
 C16-C10
 2.6 with sigma of 0.01
 C9-C11
 2.6 with sigma of 0.01
 C10-C12
 2.6 with sigma of 0.01
 N3-C18
 2.6 with sigma of 0.01
 N3-C24
 2.6 with sigma of 0.01
 C17-C19
 2.6 with sigma of 0.01
 C18-C20
 2.6 with sigma of 0.01
 C19-C21
 2.6 with sigma of 0.01
 C20-C22
 2.6 with sigma of 0.01
 C21-C23
 2.6 with sigma of 0.01
 C22-C24
 2.6 with sigma of 0.01
 C23-C17
 2.6 with sigma of 0.01
 C24-C18
 2.6 with sigma of 0.01
 N4-C26
 2.6 with sigma of 0.01
 N4-C32
 2.6 with sigma of 0.01
 C25-C27
 2.6 with sigma of 0.01
 C26-C28
 2.6 with sigma of 0.01
 C27-C29
 2.6 with sigma of 0.01
 C28-C30
 2.6 with sigma of 0.01
 C29-C31
 2.6 with sigma of 0.01
 C30-C32
 2.6 with sigma of 0.01
 C31-C25
 2.6 with sigma of 0.01
 C32-C26
 2.6 with sigma of 0.01
 C16-C15
 1.52 with sigma of 0.01
 C15-C14
 1.52 with sigma of 0.01
 C14-C13
 1.52 with sigma of 0.01
 C13-C12
 1.52 with sigma of 0.01
 C12-C11
 1.52 with sigma of 0.01
 C11-C10
 1.52 with sigma of 0.01
 C9-C15
 2.6 with sigma of 0.01
 C16-C14
 2.6 with sigma of 0.01
 C15-C13
 2.6 with sigma of 0.01
 C14-C12
 2.6 with sigma of 0.01
 C13-C11
 2.6 with sigma of 0.01
 C12-C10
 2.6 with sigma of 0.01
 C11-C9
 2.6 with sigma of 0.01
 C10-C16
 2.6 with sigma of 0.01
 C10-N2
 2.6 with sigma of 0.01
 C16-N2
 2.6 with sigma of 0.01
 C1-C2
 1.52 with sigma of 0.01
 C4-C5
 1.52 with sigma of 0.01
 C5-C6
 1.52 with sigma of 0.01
 C6-C7
 1.52 with sigma of 0.01
 C7-C8
 1.52 with sigma of 0.01
 C8-C1
 1.52 with sigma of 0.01
 C1-C3
 2.6 with sigma of 0.01
 C5-C7
 2.6 with sigma of 0.01
 C6-C8
 2.6 with sigma of 0.01
 C7-C1
 2.6 with sigma of 0.01
 C8-C2
 2.6 with sigma of 0.01
 H1A-C6
 4.1 with sigma of 0.01
 H2A-C14
 4.3 with sigma of 0.01
3.a Ternary CH refined with riding coordinates:
 C25(H25), C17(H17), C1(H1), C9(H9)
3.b Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C26(H26A,H26B), C16(H16A,H16B), C2(H2D,H2E), C28(H28A,H28B),
 C10(H10A,H10B), C14(H14A,H14B), C22(H22A,H22B), C18(H18A,H18B), C31(H31A,H31B),
  C32(H32A,H32B), C23(H23A,H23B), C4(H4D,H4E), C6(H6A,H6B), C15(H15A,H15B),
 C27(H27A,H27B), C21(H21A,H21B), C19(H19A,H19B), C11(H11A,H11B), C5(H5A,H5B),
 C3(H3D,H3E), C30(H30A,H30B), C13(H13A,H13B), C8(H8A,H8B), C29(H29A,H29B),
 C12(H12A,H12B), C20(H20A,H20B), C7(H7A,H7B)
3.c Idealised Me refined as rotating group:
 N3(H3A,H3B,H3C), N4(H4A,H4B,H4C), N2(H2A,H2B,H2C), N1(H1A,H1B,H1C)
;
_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 0.73123(7) 0.27143(7) 0.49969(6) 0.0557(3) Uani 1 1 d . . . . .
I4 I 0.69910(15) 0.04081(13) 0.50896(14) 0.0773(5) Uani 1 1 d . . . . .
I3 I 0.48521(13) 0.26713(18) 0.46953(14) 0.0858(6) Uani 1 1 d . . . . .
I2 I 0.16130(15) 0.18922(16) 0.34690(13) 0.0840(6) Uani 1 1 d . . . . .
I6 I 0.75470(18) 0.50259(14) 0.49240(15) 0.0910(6) Uani 1 1 d . . . . .
I1 I 0.29148(19) 0.27041(18) 0.65231(14) 0.0923(7) Uani 1 1 d . . . . .
I5 I 0.96908(14) 0.28524(19) 0.53298(16) 0.0937(7) Uani 1 1 d . . . . .
I7 I 0.75160(17) 0.34184(17) 0.70044(13) 0.0856(6) Uani 1 1 d . . . . .
I8 I 0.7135(2) 0.20037(18) 0.30413(14) 0.0980(7) Uani 1 1 d . . . . .
Cu1 Cu 0.2678(6) 0.2568(7) 0.4963(3) 0.199(4) Uani 1 1 d . . . . .
C25 C 1.036(2) 0.571(2) 0.7277(15) 0.121(13) Uiso 1 1 d D . . . .
H25 H 0.9845 0.5062 0.7084 0.145 Uiso 1 1 calc R . . . .
C24 C 0.377(3) -0.030(3) 0.250(2) 0.19(2) Uiso 1 1 d D . . . .
H24A H 0.3122 -0.0795 0.2204 0.227 Uiso 1 1 calc R . . . .
H24B H 0.3678 0.0058 0.3060 0.227 Uiso 1 1 calc R . . . .
C26 C 1.1359(18) 0.527(2) 0.7579(17) 0.098(10) Uiso 1 1 d D . . . .
H26A H 1.1605 0.4984 0.7069 0.117 Uiso 1 1 calc R . . . .
H26B H 1.1896 0.5856 0.7939 0.117 Uiso 1 1 calc R . . . .
N3 N 0.4818(19) -0.1314(19) 0.3477(13) 0.096(8) Uiso 1 1 d D . . . .
H3A H 0.4464 -0.1961 0.3349 0.115 Uiso 1 1 calc GR . . . .
H3B H 0.4566 -0.0897 0.3868 0.115 Uiso 1 1 calc GR . . . .
H3C H 0.5502 -0.1313 0.3695 0.115 Uiso 1 1 calc GR . . . .
C17 C 0.468(2) -0.0915(19) 0.2647(13) 0.119(12) Uiso 1 1 d D . . . .
H17 H 0.5310 -0.0379 0.2780 0.142 Uiso 1 1 calc R . . . .
N4 N 1.021(2) 0.603(2) 0.6425(15) 0.130(11) Uiso 1 1 d D . . . .
H4A H 0.9543 0.5823 0.6120 0.156 Uiso 1 1 calc GR . . . .
H4B H 1.0639 0.5734 0.6121 0.156 Uiso 1 1 calc GR . . . .
H4C H 1.0371 0.6724 0.6534 0.156 Uiso 1 1 calc GR . . . .
N2 N 0.889(4) 0.011(4) 0.3616(19) 0.39(5) Uiso 1 1 d D . . . .
H2A H 0.8876 0.0774 0.3618 0.468 Uiso 1 1 calc DGR . . . .
H2B H 0.9426 0.0066 0.4047 0.468 Uiso 1 1 calc GR . . . .
H2C H 0.8286 -0.0180 0.3691 0.468 Uiso 1 1 calc GR . . . .
C16 C 0.8095(19) -0.078(3) 0.1975(19) 0.147(16) Uiso 1 1 d D . . . .
H16A H 0.7488 -0.0583 0.2187 0.176 Uiso 1 1 calc R . . . .
H16B H 0.7965 -0.1536 0.1759 0.176 Uiso 1 1 calc R . . . .
C2 C 0.342(2) 0.364(3) 0.2449(18) 0.133(14) Uiso 1 1 d D . . . .
H2D H 0.3392 0.3205 0.2855 0.159 Uiso 1 1 calc R . . . .
H2E H 0.2898 0.4099 0.2517 0.159 Uiso 1 1 calc R . . . .
N1 N 0.480(3) 0.508(3) 0.362(2) 0.24(2) Uiso 1 1 d D . . . .
H1A H 0.5217 0.5645 0.3600 0.283 Uiso 1 1 calc DGR . . . .
H1B H 0.5152 0.4776 0.4004 0.283 Uiso 1 1 calc GR . . . .
H1C H 0.4222 0.5255 0.3767 0.283 Uiso 1 1 calc GR . . . .
C28 C 1.117(5) 0.477(4) 0.900(3) 0.31(5) Uiso 1 1 d D . . . .
H28A H 1.1456 0.4280 0.9314 0.366 Uiso 1 1 calc R . . . .
H28B H 1.0421 0.4704 0.8978 0.366 Uiso 1 1 calc R . . . .
C1 C 0.450(2) 0.431(2) 0.2724(17) 0.124(13) Uiso 1 1 d D . . . .
H1 H 0.4330 0.4818 0.2381 0.149 Uiso 1 1 calc R . . . .
C9 C 0.906(2) -0.048(2) 0.2745(14) 0.122(13) Uiso 1 1 d D . . . .
H9 H 0.9475 0.0075 0.2592 0.146 Uiso 1 1 calc R . . . .
C10 C 0.983(2) -0.126(2) 0.2791(19) 0.121(12) Uiso 1 1 d D . . . .
H10A H 1.0332 -0.1035 0.3358 0.145 Uiso 1 1 calc R . . . .
H10B H 0.9437 -0.1933 0.2762 0.145 Uiso 1 1 calc R . . . .
C14 C 0.922(3) -0.014(3) 0.100(2) 0.26(4) Uiso 1 1 d D . . . .
H14A H 0.9170 0.0302 0.0594 0.317 Uiso 1 1 calc R . . . .
H14B H 0.9733 0.0243 0.1527 0.317 Uiso 1 1 calc R . . . .
C22 C 0.325(6) 0.021(4) 0.103(2) 0.46(8) Uiso 1 1 d D . . . .
H22A H 0.2564 0.0424 0.0994 0.558 Uiso 1 1 calc R . . . .
H22B H 0.3625 0.0614 0.0720 0.558 Uiso 1 1 calc R . . . .
C18 C 0.480(3) -0.171(2) 0.1844(15) 0.158(18) Uiso 1 1 d D . . . .
H18A H 0.5389 -0.2060 0.2027 0.190 Uiso 1 1 calc R . . . .
H18B H 0.4167 -0.2229 0.1634 0.190 Uiso 1 1 calc R . . . .
C31 C 1.064(5) 0.708(2) 0.875(2) 0.28(4) Uiso 1 1 d D . . . .
H31A H 1.0316 0.7698 0.8899 0.338 Uiso 1 1 calc R . . . .
H31B H 1.1275 0.7302 0.8574 0.338 Uiso 1 1 calc R . . . .
C32 C 0.988(3) 0.632(4) 0.7973(18) 0.24(3) Uiso 1 1 d D . . . .
H32A H 0.9382 0.6701 0.7698 0.292 Uiso 1 1 calc R . . . .
H32B H 0.9489 0.5814 0.8185 0.292 Uiso 1 1 calc R . . . .
C23 C 0.386(3) 0.051(2) 0.198(3) 0.17(2) Uiso 1 1 d D . . . .
H23A H 0.4602 0.0694 0.2000 0.205 Uiso 1 1 calc R . . . .
H23B H 0.3627 0.1130 0.2264 0.205 Uiso 1 1 calc R . . . .
C4 C 0.280(3) 0.343(4) 0.078(2) 0.26(3) Uiso 1 1 d D . . . .
H4D H 0.2522 0.4059 0.0976 0.307 Uiso 1 1 calc R . . . .
H4E H 0.2247 0.2953 0.0326 0.307 Uiso 1 1 calc R . . . .
C6 C 0.461(4) 0.456(3) 0.095(3) 0.40(7) Uiso 1 1 d D . . . .
H6A H 0.4897 0.4927 0.0574 0.475 Uiso 1 1 calc R . . . .
H6B H 0.4320 0.5061 0.1328 0.475 Uiso 1 1 calc R . . . .
C15 C 0.814(3) -0.031(4) 0.121(2) 0.19(2) Uiso 1 1 d D . . . .
H15A H 0.7905 0.0366 0.1327 0.226 Uiso 1 1 calc R . . . .
H15B H 0.7645 -0.0754 0.0698 0.226 Uiso 1 1 calc R . . . .
C27 C 1.130(4) 0.445(2) 0.808(2) 0.22(3) Uiso 1 1 d D . . . .
H27A H 1.1934 0.4134 0.8100 0.262 Uiso 1 1 calc R . . . .
H27B H 1.0704 0.3904 0.7750 0.262 Uiso 1 1 calc R . . . .
C21 C 0.308(4) -0.094(4) 0.054(2) 0.32(5) Uiso 1 1 d D . . . .
H21A H 0.2557 -0.1029 -0.0009 0.387 Uiso 1 1 calc R . . . .
H21B H 0.2777 -0.1348 0.0873 0.387 Uiso 1 1 calc R . . . .
C19 C 0.499(4) -0.129(4) 0.1086(19) 0.29(4) Uiso 1 1 d D . . . .
H19A H 0.5520 -0.1638 0.0861 0.343 Uiso 1 1 calc R . . . .
H19B H 0.5290 -0.0549 0.1310 0.343 Uiso 1 1 calc R . . . .
C11 C 1.047(3) -0.143(4) 0.211(2) 0.24(3) Uiso 1 1 d D . . . .
H11A H 1.0961 -0.1895 0.2261 0.289 Uiso 1 1 calc R . . . .
H11B H 1.0884 -0.0764 0.2154 0.289 Uiso 1 1 calc R . . . .
C5 C 0.371(4) 0.371(3) 0.0383(18) 0.18(2) Uiso 1 1 d D . . . .
H5A H 0.4003 0.3083 0.0201 0.211 Uiso 1 1 calc R . . . .
H5B H 0.3416 0.3931 -0.0137 0.211 Uiso 1 1 calc R . . . .
C3 C 0.306(3) 0.292(3) 0.154(2) 0.31(4) Uiso 1 1 d D . . . .
H3D H 0.2431 0.2447 0.1514 0.375 Uiso 1 1 calc R . . . .
H3E H 0.3607 0.2507 0.1451 0.375 Uiso 1 1 calc R . . . .
C30 C 1.099(4) 0.672(4) 0.9573(18) 0.38(6) Uiso 1 1 d D . . . .
H30A H 1.0357 0.6461 0.9734 0.450 Uiso 1 1 calc R . . . .
H30B H 1.1366 0.7319 1.0036 0.450 Uiso 1 1 calc R . . . .
C13 C 0.964(4) -0.111(5) 0.061(2) 0.28(4) Uiso 1 1 d D . . . .
H13A H 0.9125 -0.1488 0.0074 0.332 Uiso 1 1 calc R . . . .
H13B H 1.0283 -0.0889 0.0455 0.332 Uiso 1 1 calc R . . . .
C8 C 0.537(2) 0.393(3) 0.233(3) 0.21(3) Uiso 1 1 d D . . . .
H8A H 0.5249 0.3170 0.2199 0.255 Uiso 1 1 calc R . . . .
H8B H 0.6033 0.4170 0.2772 0.255 Uiso 1 1 calc R . . . .
C29 C 1.169(4) 0.587(4) 0.954(2) 0.29(4) Uiso 1 1 d D . . . .
H29A H 1.2279 0.6089 0.9320 0.350 Uiso 1 1 calc R . . . .
H29B H 1.1972 0.5830 1.0134 0.350 Uiso 1 1 calc R . . . .
C12 C 0.987(5) -0.188(3) 0.117(2) 0.39(6) Uiso 1 1 d D . . . .
H12A H 0.9200 -0.2278 0.1157 0.466 Uiso 1 1 calc R . . . .
H12B H 1.0272 -0.2366 0.0895 0.466 Uiso 1 1 calc R . . . .
C20 C 0.404(6) -0.139(5) 0.0328(15) 0.44(8) Uiso 1 1 d D . . . .
H20A H 0.3817 -0.2124 0.0040 0.528 Uiso 1 1 calc R . . . .
H20B H 0.4277 -0.1050 -0.0085 0.528 Uiso 1 1 calc R . . . .
C7 C 0.553(3) 0.423(7) 0.152(2) 0.43(7) Uiso 1 1 d D . . . .
H7A H 0.6122 0.4806 0.1692 0.522 Uiso 1 1 calc R . . . .
H7B H 0.5742 0.3645 0.1158 0.522 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 I4 3.089(2) . ?
Bi1 I3 3.146(2) . ?
Bi1 I6 3.084(2) . ?
Bi1 I5 3.024(2) . ?
Bi1 I7 3.135(3) . ?
Bi1 I8 3.061(3) . ?
I3 Cu1 2.966(9) . ?
I2 Cu1 2.443(6) . ?
I1 Cu1 2.453(6) . ?
C25 H25 0.9800 . ?
C25 C26 1.521(9) . ?
C25 N4 1.518(9) . ?
C25 C32 1.521(9) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C17 1.533(10) . ?
C24 C23 1.514(10) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.514(10) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 H3C 0.8900 . ?
N3 C17 1.539(9) . ?
C17 H17 0.9800 . ?
C17 C18 1.534(10) . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
N4 H4C 0.8900 . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N2 C9 1.533(9) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C9 1.523(10) . ?
C16 C15 1.523(10) . ?
C2 H2D 0.9700 . ?
C2 H2E 0.9700 . ?
C2 C1 1.514(9) . ?
C2 C3 1.513(10) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C1 1.520(9) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C27 1.517(10) . ?
C28 C29 1.519(10) . ?
C1 H1 0.9800 . ?
C1 C8 1.508(9) . ?
C9 H9 0.9800 . ?
C9 C10 1.525(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.512(10) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.523(10) . ?
C14 C13 1.520(10) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.520(10) . ?
C22 C21 1.519(10) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.515(10) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.516(10) . ?
C31 C30 1.519(10) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C4 H4D 0.9700 . ?
C4 H4E 0.9700 . ?
C4 C5 1.521(10) . ?
C4 C3 1.521(10) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C5 1.520(10) . ?
C6 C7 1.514(10) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C20 1.522(10) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.521(10) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.517(10) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C3 H3D 0.9700 . ?
C3 H3E 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C29 1.522(10) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C12 1.519(10) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C7 1.514(10) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 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
I4 Bi1 I3 89.25(6) . . ?
I4 Bi1 I7 89.29(6) . . ?
I6 Bi1 I4 177.68(6) . . ?
I6 Bi1 I3 88.61(6) . . ?
I6 Bi1 I7 89.77(7) . . ?
I5 Bi1 I4 92.77(6) . . ?
I5 Bi1 I3 177.55(7) . . ?
I5 Bi1 I6 89.35(7) . . ?
I5 Bi1 I7 90.06(6) . . ?
I5 Bi1 I8 89.39(7) . . ?
I7 Bi1 I3 88.59(6) . . ?
I8 Bi1 I4 90.13(6) . . ?
I8 Bi1 I3 91.99(7) . . ?
I8 Bi1 I6 90.84(7) . . ?
I8 Bi1 I7 179.17(7) . . ?
Cu1 I3 Bi1 162.51(13) . . ?
I2 Cu1 I3 101.1(2) . . ?
I2 Cu1 I1 149.8(3) . . ?
I1 Cu1 I3 104.7(3) . . ?
C26 C25 H25 99.3 . . ?
N4 C25 H25 99.3 . . ?
N4 C25 C26 117.3(10) . . ?
N4 C25 C32 117.5(10) . . ?
C32 C25 H25 99.3 . . ?
C32 C25 C26 117.6(9) . . ?
H24A C24 H24B 107.2 . . ?
C17 C24 H24A 108.0 . . ?
C17 C24 H24B 108.0 . . ?
C23 C24 H24A 108.0 . . ?
C23 C24 H24B 108.0 . . ?
C23 C24 C17 117.3(11) . . ?
C25 C26 H26A 107.8 . . ?
C25 C26 H26B 107.8 . . ?
H26A C26 H26B 107.1 . . ?
C27 C26 C25 118.1(11) . . ?
C27 C26 H26A 107.8 . . ?
C27 C26 H26B 107.8 . . ?
H3A N3 H3B 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
C17 N3 H3A 109.5 . . ?
C17 N3 H3B 109.5 . . ?
C17 N3 H3C 109.5 . . ?
C24 C17 N3 114.6(10) . . ?
C24 C17 H17 103.0 . . ?
C24 C17 C18 115.9(10) . . ?
N3 C17 H17 103.0 . . ?
C18 C17 N3 114.7(10) . . ?
C18 C17 H17 103.0 . . ?
C25 N4 H4A 109.5 . . ?
C25 N4 H4B 109.5 . . ?
C25 N4 H4C 109.5 . . ?
H4A N4 H4B 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C9 N2 H2A 109.5 . . ?
C9 N2 H2B 109.5 . . ?
C9 N2 H2C 109.5 . . ?
H16A C16 H16B 107.2 . . ?
C9 C16 H16A 108.0 . . ?
C9 C16 H16B 108.0 . . ?
C9 C16 C15 117.2(10) . . ?
C15 C16 H16A 108.0 . . ?
C15 C16 H16B 108.0 . . ?
H2D C2 H2E 107.0 . . ?
C1 C2 H2D 107.6 . . ?
C1 C2 H2E 107.6 . . ?
C3 C2 H2D 107.6 . . ?
C3 C2 H2E 107.6 . . ?
C3 C2 C1 118.8(11) . . ?
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 . . ?
H28A C28 H28B 107.2 . . ?
C27 C28 H28A 107.8 . . ?
C27 C28 H28B 107.8 . . ?
C27 C28 C29 117.8(11) . . ?
C29 C28 H28A 107.8 . . ?
C29 C28 H28B 107.8 . . ?
C2 C1 N1 117.6(9) . . ?
C2 C1 H1 97.5 . . ?
N1 C1 H1 97.5 . . ?
C8 C1 C2 119.1(10) . . ?
C8 C1 N1 118.3(10) . . ?
C8 C1 H1 97.5 . . ?
N2 C9 H9 100.9 . . ?
C16 C9 N2 116.5(9) . . ?
C16 C9 H9 100.9 . . ?
C16 C9 C10 117.0(9) . . ?
C10 C9 N2 116.0(9) . . ?
C10 C9 H9 100.9 . . ?
C9 C10 H10A 107.8 . . ?
C9 C10 H10B 107.8 . . ?
H10A C10 H10B 107.1 . . ?
C11 C10 C9 118.0(10) . . ?
C11 C10 H10A 107.8 . . ?
C11 C10 H10B 107.8 . . ?
H14A C14 H14B 107.3 . . ?
C15 C14 H14A 108.0 . . ?
C15 C14 H14B 108.0 . . ?
C13 C14 H14A 108.0 . . ?
C13 C14 H14B 108.0 . . ?
C13 C14 C15 117.0(11) . . ?
H22A C22 H22B 107.2 . . ?
C23 C22 H22A 107.9 . . ?
C23 C22 H22B 107.9 . . ?
C21 C22 H22A 107.9 . . ?
C21 C22 H22B 107.9 . . ?
C21 C22 C23 117.6(11) . . ?
C17 C18 H18A 108.0 . . ?
C17 C18 H18B 108.0 . . ?
H18A C18 H18B 107.2 . . ?
C19 C18 C17 117.3(11) . . ?
C19 C18 H18A 108.0 . . ?
C19 C18 H18B 108.0 . . ?
H31A C31 H31B 107.2 . . ?
C32 C31 H31A 107.8 . . ?
C32 C31 H31B 107.8 . . ?
C32 C31 C30 117.9(12) . . ?
C30 C31 H31A 107.8 . . ?
C30 C31 H31B 107.8 . . ?
C25 C32 H32A 107.9 . . ?
C25 C32 H32B 107.9 . . ?
C31 C32 C25 117.5(11) . . ?
C31 C32 H32A 107.9 . . ?
C31 C32 H32B 107.9 . . ?
H32A C32 H32B 107.2 . . ?
C24 C23 C22 117.9(11) . . ?
C24 C23 H23A 107.8 . . ?
C24 C23 H23B 107.8 . . ?
C22 C23 H23A 107.8 . . ?
C22 C23 H23B 107.8 . . ?
H23A C23 H23B 107.2 . . ?
H4D C4 H4E 107.3 . . ?
C5 C4 H4D 108.0 . . ?
C5 C4 H4E 108.0 . . ?
C3 C4 H4D 108.0 . . ?
C3 C4 H4E 108.0 . . ?
C3 C4 C5 117.1(11) . . ?
H6A C6 H6B 107.1 . . ?
C5 C6 H6A 107.8 . . ?
C5 C6 H6B 107.8 . . ?
C7 C6 H6A 107.8 . . ?
C7 C6 H6B 107.8 . . ?
C7 C6 C5 118.0(11) . . ?
C16 C15 C14 117.1(10) . . ?
C16 C15 H15A 108.0 . . ?
C16 C15 H15B 108.0 . . ?
C14 C15 H15A 108.0 . . ?
C14 C15 H15B 108.0 . . ?
H15A C15 H15B 107.3 . . ?
C26 C27 C28 118.4(11) . . ?
C26 C27 H27A 107.7 . . ?
C26 C27 H27B 107.7 . . ?
C28 C27 H27A 107.7 . . ?
C28 C27 H27B 107.7 . . ?
H27A C27 H27B 107.1 . . ?
C22 C21 H21A 108.0 . . ?
C22 C21 H21B 108.0 . . ?
C22 C21 C20 117.4(11) . . ?
H21A C21 H21B 107.2 . . ?
C20 C21 H21A 108.0 . . ?
C20 C21 H21B 108.0 . . ?
C18 C19 H19A 107.9 . . ?
C18 C19 H19B 107.9 . . ?
C18 C19 C20 117.7(11) . . ?
H19A C19 H19B 107.2 . . ?
C20 C19 H19A 107.9 . . ?
C20 C19 H19B 107.9 . . ?
C10 C11 H11A 107.8 . . ?
C10 C11 H11B 107.8 . . ?
C10 C11 C12 118.2(10) . . ?
H11A C11 H11B 107.1 . . ?
C12 C11 H11A 107.8 . . ?
C12 C11 H11B 107.8 . . ?
C4 C5 H5A 108.0 . . ?
C4 C5 H5B 108.0 . . ?
C6 C5 C4 117.2(11) . . ?
C6 C5 H5A 108.0 . . ?
C6 C5 H5B 108.0 . . ?
H5A C5 H5B 107.2 . . ?
C2 C3 C4 117.9(11) . . ?
C2 C3 H3D 107.8 . . ?
C2 C3 H3E 107.8 . . ?
C4 C3 H3D 107.8 . . ?
C4 C3 H3E 107.8 . . ?
H3D C3 H3E 107.2 . . ?
C31 C30 H30A 107.9 . . ?
C31 C30 H30B 107.9 . . ?
C31 C30 C29 117.5(11) . . ?
H30A C30 H30B 107.2 . . ?
C29 C30 H30A 107.9 . . ?
C29 C30 H30B 107.9 . . ?
C14 C13 H13A 108.0 . . ?
C14 C13 H13B 108.0 . . ?
H13A C13 H13B 107.2 . . ?
C12 C13 C14 117.4(11) . . ?
C12 C13 H13A 108.0 . . ?
C12 C13 H13B 108.0 . . ?
C1 C8 H8A 107.6 . . ?
C1 C8 H8B 107.6 . . ?
C1 C8 C7 118.9(11) . . ?
H8A C8 H8B 107.0 . . ?
C7 C8 H8A 107.6 . . ?
C7 C8 H8B 107.6 . . ?
C28 C29 C30 117.2(11) . . ?
C28 C29 H29A 108.0 . . ?
C28 C29 H29B 108.0 . . ?
C30 C29 H29A 108.0 . . ?
C30 C29 H29B 108.0 . . ?
H29A C29 H29B 107.2 . . ?
C11 C12 C13 117.6(11) . . ?
C11 C12 H12A 107.9 . . ?
C11 C12 H12B 107.9 . . ?
C13 C12 H12A 107.9 . . ?
C13 C12 H12B 107.9 . . ?
H12A C12 H12B 107.2 . . ?
C21 C20 H20A 108.0 . . ?
C21 C20 H20B 108.0 . . ?
C19 C20 C21 117.3(11) . . ?
C19 C20 H20A 108.0 . . ?
C19 C20 H20B 108.0 . . ?
H20A C20 H20B 107.2 . . ?
C6 C7 C8 118.5(11) . . ?
C6 C7 H7A 107.7 . . ?
C6 C7 H7B 107.7 . . ?
C8 C7 H7A 107.7 . . ?
C8 C7 H7B 107.7 . . ?
H7A C7 H7B 107.1 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
