# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1903048'
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         '2(Bi I6), 2(Bi Cu I8), 14(C5 H12 N)'
_chemical_formula_sum            'C70 H168 Bi4 Cu2 I28 N14'
_chemical_formula_weight         5722.37
_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                   13.241(7)
_cell_length_b                   13.241(7)
_cell_length_c                   21.210(11)
_cell_angle_alpha                90.074(7)
_cell_angle_beta                 87.668(7)
_cell_angle_gamma                77.151(7)
_cell_volume                     3622(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8632
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.080
_cell_measurement_theta_min      2.212
_shelx_estimated_absorpt_T_max   0.135
_shelx_estimated_absorpt_T_min   0.080
_exptl_absorpt_coefficient_mu    11.130
_exptl_absorpt_correction_T_max  0.135
_exptl_absorpt_correction_T_min  0.080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.623
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       bulk
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_unetI/netI     0.0780
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            33893
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.577
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.992
_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                8015
_reflns_number_total             12674
_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         2.799
_refine_diff_density_min         -1.986
_refine_diff_density_rms         0.234
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         12674
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0601
_refine_ls_restrained_S_all      1.043
_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)+(0.0673P)²+39.5407P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1511
_refine_ls_wR_factor_ref         0.1773
_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.a Ternary CH refined with riding coordinates:
 C1(H1), C6(H6), C11(H11), C16(H16), C21(H21), C26(H26), C31(H31)
2.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), C27(H27A,
 H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C32(H32A,H32B),
 C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B)
2.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), N6(H6A,H6B,H6C), N7(H7C,H7D,H7E)
;
_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 0.70370(5) 0.17481(5) 0.57453(3) 0.04940(18) Uani 1 1 d . . . . .
I1 I 0.68879(10) -0.05920(9) 0.58501(6) 0.0648(3) Uani 1 1 d . . . . .
I2 I 0.59864(9) 0.20133(9) 0.70405(5) 0.0567(3) Uani 1 1 d . . . . .
I3 I 0.92438(10) 0.11244(11) 0.64415(6) 0.0728(4) Uani 1 1 d . . . . .
I4 I 0.82506(11) 0.11571(10) 0.44326(6) 0.0692(4) Uani 1 1 d . . . . .
I5 I 0.50641(10) 0.23629(11) 0.50782(6) 0.0721(4) Uani 1 1 d . . . . .
I6 I 0.72841(11) 0.39688(9) 0.58040(6) 0.0674(3) Uani 1 1 d . . . . .
Bi2 Bi 0.57142(5) 0.69757(5) 0.84220(3) 0.05062(19) Uani 1 1 d . . . . .
I7 I 0.74370(10) 0.14914(9) 0.87820(6) 0.0641(3) Uani 1 1 d . . . . .
I8 I 0.37732(11) 0.26432(12) 0.84668(7) 0.0807(4) Uani 1 1 d . . . . .
I9 I 0.59196(12) 0.45720(9) 0.85699(7) 0.0753(4) Uani 1 1 d . . . . .
I10 I 0.65596(13) 0.66323(14) 0.70553(6) 0.0892(5) Uani 1 1 d . . . . .
I11 I 0.35282(11) 0.71382(12) 0.79326(8) 0.0839(4) Uani 1 1 d . . . . .
I12 I 0.47615(14) 0.71820(13) 0.97798(6) 0.0935(5) Uani 1 1 d . . . . .
I13 I 0.78795(11) 0.67082(11) 0.89831(7) 0.0807(4) Uani 1 1 d . . . . .
I14 I 0.55421(11) 0.92712(9) 0.83255(8) 0.0811(4) Uani 1 1 d . . . . .
Cu1 Cu 0.5631(3) 0.2477(3) 0.8653(3) 0.1531(19) Uani 1 1 d . . . . .
N1 N 0.4770(16) 0.4782(15) 0.6974(11) 0.111(7) Uani 1 1 d . . . . .
H1A H 0.5339 0.4971 0.6828 0.133 Uiso 1 1 calc GR . . . .
H1B H 0.4947 0.4218 0.7208 0.133 Uiso 1 1 calc GR . . . .
H1C H 0.4384 0.5293 0.7209 0.133 Uiso 1 1 calc GR . . . .
C1 C 0.4178(19) 0.4561(19) 0.6445(13) 0.098(8) Uani 1 1 d . . . . .
H1 H 0.4572 0.3969 0.6195 0.117 Uiso 1 1 calc R . . . .
C2 C 0.322(2) 0.440(2) 0.6646(16) 0.133(11) Uani 1 1 d . . . . .
H2A H 0.3217 0.4270 0.7096 0.159 Uiso 1 1 calc R . . . .
H2B H 0.3101 0.3783 0.6436 0.159 Uiso 1 1 calc R . . . .
C3 C 0.239(2) 0.524(3) 0.6522(18) 0.153(14) Uani 1 1 d . . . . .
H3A H 0.2080 0.5567 0.6914 0.183 Uiso 1 1 calc R . . . .
H3B H 0.1864 0.5005 0.6294 0.183 Uiso 1 1 calc R . . . .
C4 C 0.282(3) 0.595(2) 0.6153(19) 0.164(16) Uani 1 1 d . . . . .
H4A H 0.2701 0.6608 0.6371 0.197 Uiso 1 1 calc R . . . .
H4B H 0.2481 0.6051 0.5752 0.197 Uiso 1 1 calc R . . . .
C5 C 0.392(4) 0.552(3) 0.6046(15) 0.168(16) Uani 1 1 d . . . . .
H5A H 0.4317 0.6023 0.6172 0.201 Uiso 1 1 calc R . . . .
H5B H 0.4087 0.5352 0.5603 0.201 Uiso 1 1 calc R . . . .
N2 N 0.340(2) 0.495(2) 0.9546(13) 0.153(10) Uiso 1 1 d . . . . .
H2C H 0.3721 0.5349 0.9312 0.183 Uiso 1 1 calc GR . . . .
H2D H 0.3520 0.4318 0.9379 0.183 Uiso 1 1 calc GR . . . .
H2E H 0.3625 0.4920 0.9936 0.183 Uiso 1 1 calc GR . . . .
C6 C 0.244(4) 0.533(4) 0.956(2) 0.190(17) Uiso 1 1 d . . . . .
H6 H 0.2270 0.4862 0.9886 0.228 Uiso 1 1 calc R . . . .
C7 C 0.167(4) 0.522(3) 0.916(2) 0.194(17) Uiso 1 1 d . . . . .
H7A H 0.1939 0.5171 0.8722 0.232 Uiso 1 1 calc R . . . .
H7B H 0.1442 0.4582 0.9252 0.232 Uiso 1 1 calc R . . . .
C8 C 0.088(6) 0.602(6) 0.923(4) 0.36(4) Uiso 1 1 d . . . . .
H8A H 0.0237 0.5784 0.9284 0.431 Uiso 1 1 calc R . . . .
H8B H 0.0827 0.6443 0.8850 0.431 Uiso 1 1 calc R . . . .
C9 C 0.100(5) 0.665(4) 0.977(3) 0.24(2) Uiso 1 1 d . . . . .
H9A H 0.0863 0.7376 0.9661 0.283 Uiso 1 1 calc R . . . .
H9B H 0.0526 0.6558 1.0115 0.283 Uiso 1 1 calc R . . . .
C10 C 0.192(4) 0.635(3) 0.993(2) 0.186(16) Uiso 1 1 d . . . . .
H10A H 0.1936 0.6224 1.0381 0.224 Uiso 1 1 calc R . . . .
H10B H 0.2305 0.6881 0.9838 0.224 Uiso 1 1 calc R . . . .
N3 N 0.430(2) 0.888(2) 0.6537(14) 0.163(11) Uani 1 1 d . . . . .
H3C H 0.4937 0.8638 0.6674 0.196 Uiso 1 1 calc GR . . . .
H3D H 0.4327 0.8879 0.6117 0.196 Uiso 1 1 calc GR . . . .
H3E H 0.3889 0.8470 0.6674 0.196 Uiso 1 1 calc GR . . . .
C11 C 0.392(3) 0.986(2) 0.6761(13) 0.118(9) Uani 1 1 d . . . . .
H11 H 0.4474 1.0033 0.7008 0.141 Uiso 1 1 calc R . . . .
C12 C 0.299(3) 1.002(3) 0.7193(16) 0.139(11) Uiso 1 1 d . . . . .
H12A H 0.2576 0.9517 0.7110 0.167 Uiso 1 1 calc R . . . .
H12B H 0.3174 0.9973 0.7631 0.167 Uiso 1 1 calc R . . . .
C13 C 0.243(3) 1.106(3) 0.705(2) 0.163(16) Uani 1 1 d . . . . .
H13A H 0.1720 1.1072 0.6942 0.196 Uiso 1 1 calc R . . . .
H13B H 0.2425 1.1536 0.7396 0.196 Uiso 1 1 calc R . . . .
C14 C 0.298(5) 1.131(4) 0.654(3) 0.24(3) Uani 1 1 d . . . . .
H14A H 0.3283 1.1873 0.6669 0.291 Uiso 1 1 calc R . . . .
H14B H 0.2483 1.1587 0.6224 0.291 Uiso 1 1 calc R . . . .
C15 C 0.383(3) 1.055(3) 0.6194(18) 0.152(13) Uiso 1 1 d . . . . .
H15A H 0.4444 1.0819 0.6098 0.182 Uiso 1 1 calc R . . . .
H15B H 0.3610 1.0248 0.5822 0.182 Uiso 1 1 calc R . . . .
N4 N 0.671(3) 0.909(3) 1.0028(18) 0.241(18) Uiso 1 1 d . . . . .
H4C H 0.6819 0.8656 0.9699 0.289 Uiso 1 1 calc GR . . . .
H4D H 0.6331 0.9699 0.9915 0.289 Uiso 1 1 calc GR . . . .
H4E H 0.6378 0.8829 1.0339 0.289 Uiso 1 1 calc GR . . . .
C16 C 0.769(3) 0.922(3) 1.0241(17) 0.142(11) Uiso 1 1 d . . . . .
H16 H 0.7842 0.9647 0.9886 0.170 Uiso 1 1 calc R . . . .
C17 C 0.866(4) 0.872(4) 1.032(2) 0.23(2) Uiso 1 1 d . . . . .
H17A H 0.9059 0.8695 0.9926 0.272 Uiso 1 1 calc R . . . .
H17B H 0.8672 0.8018 1.0450 0.272 Uiso 1 1 calc R . . . .
C18 C 0.915(4) 0.922(4) 1.080(2) 0.21(2) Uiso 1 1 d . . . . .
H18A H 0.9221 0.8836 1.1189 0.256 Uiso 1 1 calc R . . . .
H18B H 0.9828 0.9315 1.0651 0.256 Uiso 1 1 calc R . . . .
C19 C 0.849(4) 1.010(4) 1.087(3) 0.24(2) Uiso 1 1 d . . . . .
H19A H 0.8719 1.0600 1.0593 0.284 Uiso 1 1 calc R . . . .
H19B H 0.8508 1.0343 1.1298 0.284 Uiso 1 1 calc R . . . .
C20 C 0.742(3) 1.012(2) 1.0737(15) 0.131(10) Uiso 1 1 d . . . . .
H20A H 0.7064 1.0768 1.0560 0.157 Uiso 1 1 calc R . . . .
H20B H 0.7031 0.9948 1.1104 0.157 Uiso 1 1 calc R . . . .
N5 N 0.7883(12) 0.9611(12) 0.7482(7) 0.073(4) Uani 1 1 d . . . . .
H5C H 0.7446 0.9909 0.7793 0.088 Uiso 1 1 calc GR . . . .
H5D H 0.7530 0.9385 0.7184 0.088 Uiso 1 1 calc GR . . . .
H5E H 0.8213 1.0072 0.7317 0.088 Uiso 1 1 calc GR . . . .
C21 C 0.8634(16) 0.8741(16) 0.7729(11) 0.080(6) Uani 1 1 d . . . . .
H21 H 0.8263 0.8366 0.8022 0.096 Uiso 1 1 calc R . . . .
C22 C 0.9495(19) 0.901(2) 0.8061(11) 0.104(8) Uani 1 1 d . . . . .
H22A H 0.9437 0.9756 0.8056 0.124 Uiso 1 1 calc R . . . .
H22B H 0.9486 0.8790 0.8497 0.124 Uiso 1 1 calc R . . . .
C23 C 1.044(3) 0.849(3) 0.773(2) 0.185(16) Uiso 1 1 d . . . . .
H23A H 1.0720 0.8980 0.7484 0.222 Uiso 1 1 calc R . . . .
H23B H 1.0942 0.8181 0.8036 0.222 Uiso 1 1 calc R . . . .
C24 C 1.023(3) 0.770(3) 0.7330(17) 0.155(13) Uiso 1 1 d . . . . .
H24A H 1.0386 0.7030 0.7538 0.187 Uiso 1 1 calc R . . . .
H24B H 1.0655 0.7646 0.6942 0.187 Uiso 1 1 calc R . . . .
C25 C 0.916(2) 0.799(2) 0.7199(15) 0.128(11) Uani 1 1 d . . . . .
H25A H 0.8856 0.7380 0.7194 0.153 Uiso 1 1 calc R . . . .
H25B H 0.9063 0.8318 0.6792 0.153 Uiso 1 1 calc R . . . .
N6 N 0.9349(13) 0.8481(12) 0.5026(9) 0.086(5) Uani 1 1 d . . . . .
H6A H 0.8900 0.8607 0.5356 0.104 Uiso 1 1 calc GR . . . .
H6B H 0.9040 0.8761 0.4683 0.104 Uiso 1 1 calc GR . . . .
H6C H 0.9889 0.8757 0.5097 0.104 Uiso 1 1 calc GR . . . .
C26 C 0.9711(19) 0.7340(17) 0.4930(11) 0.089(7) Uani 1 1 d . . . . .
H26 H 1.0374 0.7169 0.4688 0.107 Uiso 1 1 calc R . . . .
C27 C 0.889(3) 0.691(2) 0.4612(14) 0.139(12) Uani 1 1 d . . . . .
H27A H 0.8409 0.7468 0.4412 0.167 Uiso 1 1 calc R . . . .
H27B H 0.9212 0.6415 0.4286 0.167 Uiso 1 1 calc R . . . .
C28 C 0.834(3) 0.643(3) 0.504(2) 0.154(14) Uani 1 1 d . . . . .
H28A H 0.8301 0.5751 0.4888 0.185 Uiso 1 1 calc R . . . .
H28B H 0.7648 0.6841 0.5122 0.185 Uiso 1 1 calc R . . . .
C29 C 0.894(2) 0.633(2) 0.5628(12) 0.116(9) Uani 1 1 d . . . . .
H29A H 0.8502 0.6682 0.5976 0.139 Uiso 1 1 calc R . . . .
H29B H 0.9174 0.5610 0.5734 0.139 Uiso 1 1 calc R . . . .
C30 C 0.9767(19) 0.6768(18) 0.5533(12) 0.097(8) Uani 1 1 d . . . . .
H30A H 1.0399 0.6230 0.5526 0.117 Uiso 1 1 calc R . . . .
H30B H 0.9793 0.7239 0.5879 0.117 Uiso 1 1 calc R . . . .
N7 N 0.8051(15) 0.3402(17) 0.7472(9) 0.105(7) Uani 1 1 d . . . . .
H7C H 0.7527 0.3825 0.7292 0.126 Uiso 1 1 calc GR . . . .
H7D H 0.7804 0.3056 0.7780 0.126 Uiso 1 1 calc GR . . . .
H7E H 0.8406 0.2956 0.7186 0.126 Uiso 1 1 calc GR . . . .
C31 C 0.8760(18) 0.403(2) 0.7746(14) 0.115(9) Uani 1 1 d . . . . .
H31 H 0.8355 0.4632 0.7983 0.138 Uiso 1 1 calc R . . . .
C32 C 0.944(4) 0.335(3) 0.815(2) 0.194(17) Uiso 1 1 d . . . . .
H32A H 0.9219 0.3520 0.8589 0.232 Uiso 1 1 calc R . . . .
H32B H 0.9405 0.2643 0.8070 0.232 Uiso 1 1 calc R . . . .
C33 C 1.044(5) 0.346(5) 0.805(3) 0.27(3) Uiso 1 1 d . . . . .
H33A H 1.0664 0.3780 0.8418 0.318 Uiso 1 1 calc R . . . .
H33B H 1.0902 0.2788 0.7980 0.318 Uiso 1 1 calc R . . . .
C34 C 1.046(5) 0.405(5) 0.755(3) 0.29(3) Uiso 1 1 d . . . . .
H34A H 1.0961 0.3678 0.7237 0.345 Uiso 1 1 calc R . . . .
H34B H 1.0693 0.4668 0.7671 0.345 Uiso 1 1 calc R . . . .
C35 C 0.947(2) 0.436(2) 0.7271(15) 0.129(10) Uiso 1 1 d . . . . .
H35A H 0.9462 0.4009 0.6870 0.154 Uiso 1 1 calc R . . . .
H35B H 0.9283 0.5102 0.7208 0.154 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 3.156(2) . ?
Bi1 I2 3.0124(18) . ?
Bi1 I3 3.268(2) . ?
Bi1 I4 3.1652(19) . ?
Bi1 I5 2.9745(19) . ?
Bi1 I6 3.033(2) . ?
Bi2 I9 3.151(2) . ?
Bi2 I10 3.061(2) . ?
Bi2 I11 3.077(2) . ?
Bi2 I12 3.084(2) . ?
Bi2 I13 3.097(2) . ?
Bi2 I14 3.005(2) . ?
I7 Cu1 2.483(4) . ?
I8 Cu1 2.468(4) . ?
I9 Cu1 2.887(4) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C1 1.46(3) . ?
C1 H1 0.9800 . ?
C1 C2 1.39(3) . ?
C1 C5 1.51(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.41(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.41(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.46(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
N2 H2C 0.8900 . ?
N2 H2D 0.8900 . ?
N2 H2E 0.8900 . ?
N2 C6 1.25(5) . ?
C6 H6 0.9800 . ?
C6 C7 1.40(5) . ?
C6 C10 1.56(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.33(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.46(8) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.26(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
N3 H3C 0.8900 . ?
N3 H3D 0.8900 . ?
N3 H3E 0.8900 . ?
N3 C11 1.37(3) . ?
C11 H11 0.9800 . ?
C11 C12 1.49(4) . ?
C11 C15 1.50(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.45(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.36(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.49(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
N4 H4C 0.8900 . ?
N4 H4D 0.8900 . ?
N4 H4E 0.8900 . ?
N4 C16 1.43(4) . ?
C16 H16 0.9800 . ?
C16 C17 1.33(5) . ?
C16 C20 1.55(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.45(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.30(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.45(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
N5 H5C 0.8900 . ?
N5 H5D 0.8900 . ?
N5 H5E 0.8900 . ?
N5 C21 1.46(2) . ?
C21 H21 0.9800 . ?
C21 C22 1.47(3) . ?
C21 C25 1.54(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.44(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.43(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.43(4) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
N6 H6A 0.8900 . ?
N6 H6B 0.8900 . ?
N6 H6C 0.8900 . ?
N6 C26 1.49(3) . ?
C26 H26 0.9800 . ?
C26 C27 1.52(4) . ?
C26 C30 1.48(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.38(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.49(4) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.35(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
N7 H7C 0.8900 . ?
N7 H7D 0.8900 . ?
N7 H7E 0.8900 . ?
N7 C31 1.52(3) . ?
C31 H31 0.9800 . ?
C31 C32 1.44(5) . ?
C31 C35 1.48(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.37(6) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.33(7) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.44(6) . ?
C35 H35A 0.9700 . ?
C35 H35B 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 I3 88.04(4) . . ?
I1 Bi1 I4 87.47(4) . . ?
I2 Bi1 I1 85.68(4) . . ?
I2 Bi1 I3 87.50(5) . . ?
I2 Bi1 I4 172.38(4) . . ?
I2 Bi1 I6 89.66(4) . . ?
I4 Bi1 I3 88.94(5) . . ?
I5 Bi1 I1 93.51(4) . . ?
I5 Bi1 I2 94.08(5) . . ?
I5 Bi1 I3 177.87(4) . . ?
I5 Bi1 I4 89.66(5) . . ?
I5 Bi1 I6 91.99(4) . . ?
I6 Bi1 I1 173.03(4) . . ?
I6 Bi1 I3 86.58(4) . . ?
I6 Bi1 I4 96.86(4) . . ?
I10 Bi2 I9 90.04(5) . . ?
I10 Bi2 I11 88.10(5) . . ?
I10 Bi2 I12 175.26(5) . . ?
I10 Bi2 I13 94.49(6) . . ?
I11 Bi2 I9 88.75(4) . . ?
I11 Bi2 I12 88.80(6) . . ?
I11 Bi2 I13 176.10(5) . . ?
I12 Bi2 I9 86.29(4) . . ?
I12 Bi2 I13 88.42(6) . . ?
I13 Bi2 I9 88.33(4) . . ?
I14 Bi2 I9 178.07(5) . . ?
I14 Bi2 I10 91.47(5) . . ?
I14 Bi2 I11 92.50(4) . . ?
I14 Bi2 I12 92.26(5) . . ?
I14 Bi2 I13 90.35(4) . . ?
Cu1 I9 Bi2 167.46(9) . . ?
I7 Cu1 I9 101.29(13) . . ?
I8 Cu1 I7 154.10(19) . . ?
I8 Cu1 I9 104.20(13) . . ?
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 110.9 . . ?
N1 C1 C5 108(2) . . ?
C2 C1 N1 112(3) . . ?
C2 C1 H1 110.9 . . ?
C2 C1 C5 104(3) . . ?
C5 C1 H1 110.9 . . ?
C1 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
C1 C2 C3 113(3) . . ?
H2A C2 H2B 107.8 . . ?
C3 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
C2 C3 H3A 110.3 . . ?
C2 C3 H3B 110.3 . . ?
C2 C3 C4 107(3) . . ?
H3A C3 H3B 108.6 . . ?
C4 C3 H3A 110.3 . . ?
C4 C3 H3B 110.3 . . ?
C3 C4 H4A 109.9 . . ?
C3 C4 H4B 109.9 . . ?
C3 C4 C5 109(3) . . ?
H4A C4 H4B 108.3 . . ?
C5 C4 H4A 109.9 . . ?
C5 C4 H4B 109.9 . . ?
C1 C5 H5A 110.6 . . ?
C1 C5 H5B 110.6 . . ?
C4 C5 C1 106(3) . . ?
C4 C5 H5A 110.6 . . ?
C4 C5 H5B 110.6 . . ?
H5A C5 H5B 108.7 . . ?
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 95.5 . . ?
N2 C6 C7 131(5) . . ?
N2 C6 C10 124(5) . . ?
C7 C6 H6 95.5 . . ?
C7 C6 C10 102(4) . . ?
C10 C6 H6 95.5 . . ?
C6 C7 H7A 109.9 . . ?
C6 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
C8 C7 C6 109(6) . . ?
C8 C7 H7A 109.9 . . ?
C8 C7 H7B 109.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 C9 111(7) . . ?
H8A C8 H8B 108.1 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C8 C9 H9A 110.3 . . ?
C8 C9 H9B 110.3 . . ?
H9A C9 H9B 108.6 . . ?
C10 C9 C8 107(6) . . ?
C10 C9 H9A 110.3 . . ?
C10 C9 H9B 110.3 . . ?
C6 C10 H10A 109.8 . . ?
C6 C10 H10B 109.8 . . ?
C9 C10 C6 110(5) . . ?
C9 C10 H10A 109.8 . . ?
C9 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
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 106.1 . . ?
N3 C11 C12 116(3) . . ?
N3 C11 C15 106(3) . . ?
C12 C11 H11 106.1 . . ?
C12 C11 C15 115(3) . . ?
C15 C11 H11 106.1 . . ?
C11 C12 H12A 111.1 . . ?
C11 C12 H12B 111.1 . . ?
H12A C12 H12B 109.1 . . ?
C13 C12 C11 103(3) . . ?
C13 C12 H12A 111.1 . . ?
C13 C12 H12B 111.1 . . ?
C12 C13 H13A 111.2 . . ?
C12 C13 H13B 111.2 . . ?
H13A C13 H13B 109.1 . . ?
C14 C13 C12 103(4) . . ?
C14 C13 H13A 111.2 . . ?
C14 C13 H13B 111.2 . . ?
C13 C14 H14A 106.4 . . ?
C13 C14 H14B 106.4 . . ?
C13 C14 C15 124(4) . . ?
H14A C14 H14B 106.4 . . ?
C15 C14 H14A 106.4 . . ?
C15 C14 H14B 106.4 . . ?
C11 C15 H15A 113.7 . . ?
C11 C15 H15B 113.7 . . ?
C14 C15 C11 89(3) . . ?
C14 C15 H15A 113.7 . . ?
C14 C15 H15B 113.7 . . ?
H15A C15 H15B 111.0 . . ?
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 96.5 . . ?
N4 C16 C20 106(3) . . ?
C17 C16 N4 143(4) . . ?
C17 C16 H16 96.5 . . ?
C17 C16 C20 107(4) . . ?
C20 C16 H16 96.5 . . ?
C16 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
C16 C17 C18 112(5) . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
C17 C18 H18A 111.6 . . ?
C17 C18 H18B 111.6 . . ?
H18A C18 H18B 109.4 . . ?
C19 C18 C17 101(5) . . ?
C19 C18 H18A 111.6 . . ?
C19 C18 H18B 111.6 . . ?
C18 C19 H19A 108.0 . . ?
C18 C19 H19B 108.0 . . ?
C18 C19 C20 117(5) . . ?
H19A C19 H19B 107.2 . . ?
C20 C19 H19A 108.0 . . ?
C20 C19 H19B 108.0 . . ?
C16 C20 H20A 112.7 . . ?
C16 C20 H20B 112.7 . . ?
C19 C20 C16 95(3) . . ?
C19 C20 H20A 112.7 . . ?
C19 C20 H20B 112.7 . . ?
H20A C20 H20B 110.2 . . ?
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 108.1 . . ?
N5 C21 C22 116(2) . . ?
N5 C21 C25 111(2) . . ?
C22 C21 H21 108.1 . . ?
C22 C21 C25 105.2(18) . . ?
C25 C21 H21 108.1 . . ?
C21 C22 H22A 110.4 . . ?
C21 C22 H22B 110.4 . . ?
H22A C22 H22B 108.6 . . ?
C23 C22 C21 107(2) . . ?
C23 C22 H22A 110.4 . . ?
C23 C22 H22B 110.4 . . ?
C22 C23 H23A 109.7 . . ?
C22 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C24 C23 C22 110(4) . . ?
C24 C23 H23A 109.7 . . ?
C24 C23 H23B 109.7 . . ?
C23 C24 H24A 110.4 . . ?
C23 C24 H24B 110.4 . . ?
C23 C24 C25 107(3) . . ?
H24A C24 H24B 108.6 . . ?
C25 C24 H24A 110.4 . . ?
C25 C24 H24B 110.4 . . ?
C21 C25 H25A 110.4 . . ?
C21 C25 H25B 110.4 . . ?
C24 C25 C21 106(2) . . ?
C24 C25 H25A 110.4 . . ?
C24 C25 H25B 110.4 . . ?
H25A C25 H25B 108.6 . . ?
H6A N6 H6B 109.5 . . ?
H6A N6 H6C 109.5 . . ?
H6B N6 H6C 109.5 . . ?
C26 N6 H6A 109.5 . . ?
C26 N6 H6B 109.5 . . ?
C26 N6 H6C 109.5 . . ?
N6 C26 H26 111.3 . . ?
N6 C26 C27 110(2) . . ?
C27 C26 H26 111.3 . . ?
C30 C26 N6 112(2) . . ?
C30 C26 H26 111.3 . . ?
C30 C26 C27 100(2) . . ?
C26 C27 H27A 109.4 . . ?
C26 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C28 C27 C26 111(3) . . ?
C28 C27 H27A 109.4 . . ?
C28 C27 H27B 109.4 . . ?
C27 C28 H28A 110.6 . . ?
C27 C28 H28B 110.6 . . ?
C27 C28 C29 106(3) . . ?
H28A C28 H28B 108.8 . . ?
C29 C28 H28A 110.6 . . ?
C29 C28 H28B 110.6 . . ?
C28 C29 H29A 109.8 . . ?
C28 C29 H29B 109.8 . . ?
H29A C29 H29B 108.3 . . ?
C30 C29 C28 109(2) . . ?
C30 C29 H29A 109.8 . . ?
C30 C29 H29B 109.8 . . ?
C26 C30 H30A 109.4 . . ?
C26 C30 H30B 109.4 . . ?
C29 C30 C26 111(2) . . ?
C29 C30 H30A 109.4 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
H7C N7 H7D 109.5 . . ?
H7C N7 H7E 109.5 . . ?
H7D N7 H7E 109.5 . . ?
C31 N7 H7C 109.5 . . ?
C31 N7 H7D 109.5 . . ?
C31 N7 H7E 109.5 . . ?
N7 C31 H31 110.6 . . ?
C32 C31 N7 107(3) . . ?
C32 C31 H31 110.6 . . ?
C32 C31 C35 104(3) . . ?
C35 C31 N7 114(3) . . ?
C35 C31 H31 110.6 . . ?
C31 C32 H32A 109.6 . . ?
C31 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
C33 C32 C31 110(4) . . ?
C33 C32 H32A 109.6 . . ?
C33 C32 H32B 109.6 . . ?
C32 C33 H33A 110.2 . . ?
C32 C33 H33B 110.2 . . ?
H33A C33 H33B 108.5 . . ?
C34 C33 C32 108(6) . . ?
C34 C33 H33A 110.2 . . ?
C34 C33 H33B 110.2 . . ?
C33 C34 H34A 109.0 . . ?
C33 C34 H34B 109.0 . . ?
C33 C34 C35 113(6) . . ?
H34A C34 H34B 107.8 . . ?
C35 C34 H34A 109.0 . . ?
C35 C34 H34B 109.0 . . ?
C31 C35 H35A 111.2 . . ?
C31 C35 H35B 111.2 . . ?
C34 C35 C31 103(3) . . ?
C34 C35 H35A 111.2 . . ?
C34 C35 H35B 111.2 . . ?
H35A C35 H35B 109.1 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
