# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# 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. 
# 
#######################################################################

data_mo_bly_1_20180627_0m
_database_code_depnum_ccdc_archive 'CCDC 1900574'
loop_
_audit_author_name
_audit_author_address
'Leyu Bi'
;Xi'an Jiaotong University
China
;
_audit_update_record             
;
2019-03-01 deposited with the CCDC.	2019-07-26 downloaded from the CCDC.
;
_audit_creation_date             2019-03-01
_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         '0.25(Bi4 Cu4 I32), 2(C6 H16 N2), 0.5(H2 O)'
_chemical_formula_sum            'C12 H33 Bi Cu I8 N4 O0.50'
_chemical_formula_weight         1529.14
_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'
O O 0.0106 0.0060 '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                   17.062(6)
_cell_length_b                   19.825(7)
_cell_length_c                   18.808(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.297(5)
_cell_angle_gamma                90
_cell_volume                     6362(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7546
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.311
_cell_measurement_theta_min      2.388
_shelx_estimated_absorpt_T_max   0.871
_shelx_estimated_absorpt_T_min   0.330
_exptl_absorpt_coefficient_mu    13.968
_exptl_absorpt_correction_T_max  0.4401
_exptl_absorpt_correction_T_min  0.2902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. 
wR2(int) was 0.0891 before and 0.0463 after correction. 
The Ratio of minimum to maximum transmission is 0.6594. 
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.193
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       bulk
_exptl_crystal_F_000             5384
_exptl_crystal_size_max          2.2
_exptl_crystal_size_mid          1.8
_exptl_crystal_size_min          1.6
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            56482
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.587
_diffrn_reflns_theta_min         1.492
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
;
Advanced Light Source, station 11.3.1
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9613
_reflns_number_total             13153
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         3.184
_refine_diff_density_min         -2.347
_refine_diff_density_rms         0.282
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         13153
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0438
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0320P)²+51.6670P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0974
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: I5(0.9) I0AA(0.1)
3.a Free rotating group:
 O1(H1D,H1E)
3.b Ternary CH refined with riding coordinates:
 C22(H22), C13(H13), C19(H19), C1(H1), C11(H11), C7(H7), C4(H4), C16(H16)
3.c Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C10(H10A,H10B), C18(H18A,H18B), C12(H12A,H12B), C20(H20A,H20B),
 C14(H14A,H14B), C2(H2D,H2E), C21(H21A,H21B), C5(H5D,H5E), C9(H9A,H9B),
 C15(H15A,H15B), C8(H8A,H8B), C17(H17A,H17B), C6(H6D,H6E), C24(H24A,H24B),
 C23(H23A,H23B)
3.d Idealised Me refined as rotating group:
 N7(H7A,H7B,H7C), N4(H4A,H4B,H4C), N5(H5A,H5B,H5C), N3(H3C,H3D,H3E), N2(H2A,
 H2B,H2C), N6(H6A,H6B,H6C), N1(H1A,H1B,H1C), N8(H8C,H8D,H8E)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.24774(2) 0.73858(2) 0.97252(2) 0.01578(9) Uani 1 1 d . . . . .
Bi2 Bi 0.25212(2) 0.73752(2) 0.50831(2) 0.01602(9) Uani 1 1 d . . . . .
I2 I 0.39128(4) 0.75134(3) 1.07420(4) 0.01982(15) Uani 1 1 d . . . . .
I12 I 0.25586(4) 0.89847(3) 0.50859(4) 0.01917(15) Uani 1 1 d . . . . .
I10 I 0.40520(4) 0.74232(3) 0.58923(4) 0.02033(15) Uani 1 1 d . . . . .
I8 I 0.16144(4) 0.74524(3) 0.65414(4) 0.02023(15) Uani 1 1 d . . . . .
I6 I -0.01435(4) 0.86788(3) 0.74316(4) 0.01921(15) Uani 1 1 d . . . . .
I14 I 0.02578(4) 0.63092(3) 0.24788(4) 0.02019(16) Uani 1 1 d . . . . .
I7 I -0.02723(4) 0.62254(3) 0.74203(4) 0.02027(16) Uani 1 1 d . . . . .
I13 I 0.09698(4) 0.75065(4) 0.41992(4) 0.02232(16) Uani 1 1 d . . . . .
I16 I -0.14783(4) 0.75195(3) 0.33239(4) 0.02216(16) Uani 1 1 d . . . . .
I15 I 0.02581(4) 0.87560(3) 0.24657(4) 0.02203(16) Uani 1 1 d . . . . .
I9 I 0.24947(4) 0.58727(3) 0.51810(4) 0.02303(16) Uani 1 1 d . . . . .
I4 I 0.24367(4) 0.89867(3) 0.97030(4) 0.02451(17) Uani 1 1 d . . . . .
I3 I 0.25546(4) 0.58869(3) 0.98537(4) 0.02589(17) Uani 1 1 d . . . . .
I11 I 0.35045(4) 0.73283(4) 0.37701(4) 0.02748(18) Uani 1 1 d . . . . .
I5 I 0.11319(5) 0.72705(5) 0.86727(5) 0.0220(2) Uani 0.9 1 d . . P A 1
I1 I 0.13018(4) 0.74636(4) 1.08562(4) 0.02952(18) Uani 1 1 d . . . . .
Cu2 Cu 0.00074(9) 0.75465(7) 0.28568(10) 0.0442(4) Uani 1 1 d . . . . .
Cu1 Cu 0.02585(10) 0.74273(8) 0.73524(10) 0.0482(5) Uani 1 1 d . . . . .
N7 N 0.0462(5) 0.3776(4) 0.5687(5) 0.021(2) Uani 1 1 d . . . . .
H7A H 0.0342 0.3718 0.6142 0.026 Uiso 1 1 calc GR . . . .
H7B H 0.0972 0.3860 0.5648 0.026 Uiso 1 1 calc GR . . . .
H7C H 0.0344 0.3403 0.5445 0.026 Uiso 1 1 calc GR . . . .
N4 N 0.4536(5) 0.3731(4) 0.9408(5) 0.021(2) Uani 1 1 d . . . . .
H4A H 0.4607 0.3670 0.8944 0.026 Uiso 1 1 calc GR . . . .
H4B H 0.4028 0.3786 0.9495 0.026 Uiso 1 1 calc GR . . . .
H4C H 0.4711 0.3371 0.9644 0.026 Uiso 1 1 calc GR . . . .
N5 N 0.1770(5) 0.3736(4) 0.8047(5) 0.025(2) Uani 1 1 d . . . . .
H5A H 0.2021 0.3363 0.7914 0.030 Uiso 1 1 calc GR . . . .
H5B H 0.1258 0.3684 0.7976 0.030 Uiso 1 1 calc GR . . . .
H5C H 0.1862 0.3813 0.8507 0.030 Uiso 1 1 calc GR . . . .
N3 N -0.0427(5) 0.6256(4) 0.9347(5) 0.023(2) Uani 1 1 d . . . . .
H3C H -0.0194 0.6619 0.9528 0.028 Uiso 1 1 calc GR . . . .
H3D H -0.0924 0.6244 0.9486 0.028 Uiso 1 1 calc GR . . . .
H3E H -0.0408 0.6273 0.8875 0.028 Uiso 1 1 calc GR . . . .
N2 N -0.2781(5) 0.3692(4) 0.8100(5) 0.023(2) Uani 1 1 d . . . . .
H2A H -0.2710 0.3663 0.8568 0.028 Uiso 1 1 calc GR . . . .
H2B H -0.2536 0.3352 0.7887 0.028 Uiso 1 1 calc GR . . . .
H2C H -0.3291 0.3672 0.8001 0.028 Uiso 1 1 calc GR . . . .
N6 N 0.3173(5) 0.6192(4) 0.7058(5) 0.025(2) Uani 1 1 d . . . . .
H6A H 0.3035 0.6131 0.6605 0.030 Uiso 1 1 calc GR . . . .
H6B H 0.3692 0.6219 0.7091 0.030 Uiso 1 1 calc GR . . . .
H6C H 0.2960 0.6571 0.7219 0.030 Uiso 1 1 calc GR . . . .
N1 N -0.2270(5) 0.6292(4) 0.6800(5) 0.021(2) Uani 1 1 d . . . . .
H1A H -0.2536 0.6628 0.6999 0.026 Uiso 1 1 calc GR . . . .
H1B H -0.2318 0.6317 0.6329 0.026 Uiso 1 1 calc GR . . . .
H1C H -0.1767 0.6323 0.6921 0.026 Uiso 1 1 calc GR . . . .
C22 C 0.5092(6) 0.4327(5) 0.5290(7) 0.027(3) Uani 1 1 d . . . . .
H22 H 0.5665 0.4299 0.5307 0.032 Uiso 1 1 calc R . . . .
C13 C 0.2060(6) 0.4327(5) 0.7615(5) 0.017(2) Uani 1 1 d . . . . .
H13 H 0.1891 0.4266 0.7120 0.020 Uiso 1 1 calc R . . . .
C3 C -0.2913(6) 0.4940(5) 0.8148(6) 0.022(2) Uani 1 1 d . . . . .
H3A H -0.2868 0.4931 0.8663 0.026 Uiso 1 1 calc R . . . .
H3B H -0.3463 0.4894 0.8023 0.026 Uiso 1 1 calc R . . . .
C19 C 0.0005(6) 0.4357(5) 0.5392(6) 0.022(2) Uani 1 1 d . . . . .
H19 H -0.0549 0.4302 0.5514 0.026 Uiso 1 1 calc R . . . .
C10 C 0.4940(6) 0.4393(5) 1.0453(6) 0.020(2) Uani 1 1 d . . . . .
H10A H 0.5192 0.4002 1.0664 0.024 Uiso 1 1 calc R . . . .
H10B H 0.4397 0.4396 1.0603 0.024 Uiso 1 1 calc R . . . .
C18 C 0.2958(6) 0.4348(5) 0.7638(6) 0.023(3) Uani 1 1 d . . . . .
H18A H 0.3136 0.4373 0.8128 0.027 Uiso 1 1 calc R . . . .
H18B H 0.3168 0.3939 0.7430 0.027 Uiso 1 1 calc R . . . .
C12 C 0.4652(7) 0.4962(5) 0.9285(6) 0.023(2) Uani 1 1 d . . . . .
H12A H 0.4094 0.4994 0.9377 0.027 Uiso 1 1 calc R . . . .
H12B H 0.4721 0.4920 0.8775 0.027 Uiso 1 1 calc R . . . .
C20 C 0.0317(7) 0.5010(5) 0.5728(6) 0.023(2) Uani 1 1 d . . . . .
H20A H 0.0233 0.4997 0.6238 0.028 Uiso 1 1 calc R . . . .
H20B H 0.0877 0.5043 0.5647 0.028 Uiso 1 1 calc R . . . .
C1 C -0.2598(6) 0.5618(5) 0.7058(6) 0.021(2) Uani 1 1 d . . . . .
H1 H -0.3141 0.5580 0.6891 0.026 Uiso 1 1 calc R . . . .
C14 C 0.1694(6) 0.4977(5) 0.7901(7) 0.027(3) Uani 1 1 d . . . . .
H14A H 0.1128 0.4954 0.7855 0.033 Uiso 1 1 calc R . . . .
H14B H 0.1823 0.5027 0.8401 0.033 Uiso 1 1 calc R . . . .
C2 C -0.2600(6) 0.5614(5) 0.7865(6) 0.022(2) Uani 1 1 d . . . . .
H2D H -0.2926 0.5979 0.8037 0.026 Uiso 1 1 calc R . . . .
H2E H -0.2071 0.5685 0.8041 0.026 Uiso 1 1 calc R . . . .
C11 C 0.4976(6) 0.4340(5) 0.9647(6) 0.019(2) Uani 1 1 d . . . . .
H11 H 0.5526 0.4288 0.9509 0.023 Uiso 1 1 calc R . . . .
C21 C -0.0089(7) 0.5630(5) 0.5417(6) 0.025(3) Uani 1 1 d . . . . .
H21A H 0.0141 0.6035 0.5619 0.030 Uiso 1 1 calc R . . . .
H21B H -0.0640 0.5622 0.5541 0.030 Uiso 1 1 calc R . . . .
C7 C -0.0010(6) 0.5631(5) 0.9604(6) 0.022(2) Uani 1 1 d . . . . .
H7 H 0.0530 0.5647 0.9430 0.027 Uiso 1 1 calc R . . . .
C4 C -0.2450(6) 0.4357(5) 0.7834(6) 0.018(2) Uani 1 1 d . . . . .
H4 H -0.1907 0.4394 0.7999 0.022 Uiso 1 1 calc R . . . .
C5 C -0.2449(6) 0.4359(5) 0.7033(5) 0.019(2) Uani 1 1 d . . . . .
H5D H -0.2978 0.4286 0.6856 0.023 Uiso 1 1 calc R . . . .
H5E H -0.2122 0.3994 0.6861 0.023 Uiso 1 1 calc R . . . .
C9 C -0.0018(6) 0.4371(5) 0.9582(6) 0.025(3) Uani 1 1 d . . . . .
H9A H 0.0511 0.4336 0.9399 0.030 Uiso 1 1 calc R . . . .
H9B H -0.0311 0.3981 0.9417 0.030 Uiso 1 1 calc R . . . .
C15 C 0.2001(6) 0.5584(5) 0.7488(6) 0.024(3) Uani 1 1 d . . . . .
H15A H 0.1814 0.5561 0.7000 0.029 Uiso 1 1 calc R . . . .
H15B H 0.1798 0.5995 0.7698 0.029 Uiso 1 1 calc R . . . .
C8 C -0.0401(6) 0.5013(5) 0.9295(6) 0.024(3) Uani 1 1 d . . . . .
H8A H -0.0360 0.5022 0.8781 0.029 Uiso 1 1 calc R . . . .
H8B H -0.0953 0.5015 0.9416 0.029 Uiso 1 1 calc R . . . .
C17 C 0.3249(6) 0.4953(5) 0.7231(7) 0.027(3) Uani 1 1 d . . . . .
H17A H 0.3125 0.4896 0.6731 0.032 Uiso 1 1 calc R . . . .
H17B H 0.3814 0.4981 0.7279 0.032 Uiso 1 1 calc R . . . .
N8 N 0.4764(6) 0.3666(5) 0.5533(6) 0.044(3) Uani 1 1 d . . . . .
H8C H 0.4800 0.3365 0.5183 0.053 Uiso 1 1 calc GR . . . .
H8D H 0.4263 0.3719 0.5651 0.053 Uiso 1 1 calc GR . . . .
H8E H 0.5034 0.3520 0.5909 0.053 Uiso 1 1 calc GR . . . .
C6 C -0.2139(6) 0.5033(5) 0.6756(6) 0.022(2) Uani 1 1 d . . . . .
H6D H -0.1591 0.5080 0.6886 0.026 Uiso 1 1 calc R . . . .
H6E H -0.2176 0.5041 0.6241 0.026 Uiso 1 1 calc R . . . .
C16 C 0.2888(6) 0.5607(5) 0.7493(6) 0.021(2) Uani 1 1 d . . . . .
H16 H 0.3061 0.5678 0.7985 0.025 Uiso 1 1 calc R . . . .
C24 C 0.5159(7) 0.5567(6) 0.5486(6) 0.027(3) Uani 1 1 d . . . . .
H24A H 0.5727 0.5571 0.5521 0.032 Uiso 1 1 calc R . . . .
H24B H 0.4957 0.5930 0.5778 0.032 Uiso 1 1 calc R . . . .
C23 C 0.4842(8) 0.4891(6) 0.5750(7) 0.038(3) Uani 1 1 d . . . . .
H23A H 0.5028 0.4812 0.6231 0.045 Uiso 1 1 calc R . . . .
H23B H 0.4274 0.4909 0.5761 0.045 Uiso 1 1 calc R . . . .
O1 O -0.2079(5) 0.2474(4) 0.7499(4) 0.0291(18) Uiso 1 1 d . . . . .
H1D H -0.1602 0.2380 0.7414 0.044 Uiso 1 1 d G . . . .
H1E H -0.2317 0.2555 0.7111 0.044 Uiso 1 1 d G . . . .
I0AA I 0.1008(7) 0.7495(5) 0.8791(6) 0.034(3) Uiso 0.1 1 d . . P A 2


_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 I2 3.1097(11) . ?
Bi1 I16 3.1944(11) 4_676 ?
Bi1 I4 3.1747(13) . ?
Bi1 I3 2.9842(13) . ?
Bi1 I5 3.0322(12) . ?
Bi1 I1 2.9353(11) . ?
Bi1 I0AA 3.061(12) . ?
Bi2 I12 3.1916(13) . ?
Bi2 I10 3.0176(11) . ?
Bi2 I8 3.1598(12) . ?
Bi2 I13 3.1293(11) . ?
Bi2 I9 2.9848(13) . ?
Bi2 I11 2.9940(11) . ?
I8 Cu1 2.7781(19) . ?
I6 Cu1 2.5785(19) . ?
I14 Cu2 2.5900(18) . ?
I7 Cu1 2.5526(18) . ?
I13 Cu2 3.006(2) . ?
I16 Bi1 3.1944(11) 4_575 ?
I16 Cu2 2.6876(18) . ?
I15 Cu2 2.5450(18) . ?
I5 Cu1 2.906(2) . ?
Cu1 I0AA 2.990(12) . ?
N7 H7A 0.8900 . ?
N7 H7B 0.8900 . ?
N7 H7C 0.8900 . ?
N7 C19 1.496(12) . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
N4 H4C 0.8900 . ?
N4 C11 1.491(13) . ?
N5 H5A 0.8900 . ?
N5 H5B 0.8900 . ?
N5 H5C 0.8900 . ?
N5 C13 1.512(12) . ?
N3 H3C 0.8900 . ?
N3 H3D 0.8900 . ?
N3 H3E 0.8900 . ?
N3 C7 1.506(13) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N2 C4 1.520(12) . ?
N6 H6A 0.8900 . ?
N6 H6B 0.8900 . ?
N6 H6C 0.8900 . ?
N6 C16 1.502(13) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C1 1.528(12) . ?
C22 H22 0.9800 . ?
C22 N8 1.498(13) . ?
C22 C24 1.532(16) 3_666 ?
C22 C23 1.479(16) . ?
C13 H13 0.9800 . ?
C13 C18 1.533(13) . ?
C13 C14 1.530(14) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C2 1.534(14) . ?
C3 C4 1.522(13) . ?
C19 H19 0.9800 . ?
C19 C20 1.535(14) . ?
C19 C21 1.530(15) 3_566 ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C12 1.538(14) 3_667 ?
C10 C11 1.521(14) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C17 1.508(13) . ?
C12 C10 1.538(14) 3_667 ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C11 1.511(14) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.526(14) . ?
C1 H1 0.9800 . ?
C1 C2 1.519(15) . ?
C1 C6 1.512(14) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.526(14) . ?
C2 H2D 0.9700 . ?
C2 H2E 0.9700 . ?
C11 H11 0.9800 . ?
C21 C19 1.530(15) 3_566 ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C7 H7 0.9800 . ?
C7 C9 1.531(15) 3_567 ?
C7 C8 1.511(14) . ?
C4 H4 0.9800 . ?
C4 C5 1.506(14) . ?
C5 H5D 0.9700 . ?
C5 H5E 0.9700 . ?
C5 C6 1.531(13) . ?
C9 C7 1.531(15) 3_567 ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C8 1.529(14) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.514(13) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C16 1.518(14) . ?
N8 H8C 0.8900 . ?
N8 H8D 0.8900 . ?
N8 H8E 0.8900 . ?
C6 H6D 0.9700 . ?
C6 H6E 0.9700 . ?
C16 H16 0.9800 . ?
C24 C22 1.532(16) 3_666 ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C23 1.529(15) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
O1 H1D 0.8504 . ?
O1 H1E 0.8500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I2 Bi1 I16 93.54(3) . 4_676 ?
I2 Bi1 I4 86.78(2) . . ?
I4 Bi1 I16 86.72(2) . 4_676 ?
I3 Bi1 I2 89.82(2) . . ?
I3 Bi1 I16 95.78(2) . 4_676 ?
I3 Bi1 I4 175.91(3) . . ?
I3 Bi1 I5 90.61(3) . . ?
I3 Bi1 I0AA 98.8(2) . . ?
I5 Bi1 I2 177.19(3) . . ?
I5 Bi1 I16 83.66(4) . 4_676 ?
I5 Bi1 I4 92.89(3) . . ?
I1 Bi1 I2 95.11(4) . . ?
I1 Bi1 I16 168.80(2) . 4_676 ?
I1 Bi1 I4 86.67(2) . . ?
I1 Bi1 I3 91.36(2) . . ?
I1 Bi1 I5 87.66(4) . . ?
I1 Bi1 I0AA 81.5(2) . . ?
I0AA Bi1 I2 170.8(2) . . ?
I0AA Bi1 I16 88.9(2) . 4_676 ?
I0AA Bi1 I4 84.5(2) . . ?
I10 Bi2 I12 87.16(2) . . ?
I10 Bi2 I8 89.26(3) . . ?
I10 Bi2 I13 173.15(2) . . ?
I8 Bi2 I12 87.70(2) . . ?
I13 Bi2 I12 86.25(2) . . ?
I13 Bi2 I8 92.31(3) . . ?
I9 Bi2 I12 176.36(2) . . ?
I9 Bi2 I10 90.79(2) . . ?
I9 Bi2 I8 89.27(2) . . ?
I9 Bi2 I13 95.90(2) . . ?
I9 Bi2 I11 91.64(2) . . ?
I11 Bi2 I12 91.21(2) . . ?
I11 Bi2 I10 85.97(3) . . ?
I11 Bi2 I8 175.16(2) . . ?
I11 Bi2 I13 92.32(3) . . ?
Cu1 I8 Bi2 152.70(5) . . ?
Cu2 I13 Bi2 154.87(4) . . ?
Cu2 I16 Bi1 143.09(5) . 4_575 ?
Cu1 I5 Bi1 158.90(5) . . ?
I14 Cu2 I13 96.63(6) . . ?
I14 Cu2 I16 103.18(5) . . ?
I16 Cu2 I13 103.71(6) . . ?
I15 Cu2 I14 141.70(8) . . ?
I15 Cu2 I13 100.12(6) . . ?
I15 Cu2 I16 105.87(6) . . ?
I8 Cu1 I5 92.65(6) . . ?
I8 Cu1 I0AA 98.2(2) . . ?
I6 Cu1 I8 103.71(6) . . ?
I6 Cu1 I5 100.90(7) . . ?
I6 Cu1 I0AA 91.0(2) . . ?
I7 Cu1 I8 109.93(6) . . ?
I7 Cu1 I6 143.20(8) . . ?
I7 Cu1 I5 92.17(6) . . ?
I7 Cu1 I0AA 98.4(2) . . ?
H7A N7 H7B 109.5 . . ?
H7A N7 H7C 109.5 . . ?
H7B N7 H7C 109.5 . . ?
C19 N7 H7A 109.5 . . ?
C19 N7 H7B 109.5 . . ?
C19 N7 H7C 109.5 . . ?
H4A N4 H4B 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
C11 N4 H4A 109.5 . . ?
C11 N4 H4B 109.5 . . ?
C11 N4 H4C 109.5 . . ?
H5A N5 H5B 109.5 . . ?
H5A N5 H5C 109.5 . . ?
H5B N5 H5C 109.5 . . ?
C13 N5 H5A 109.5 . . ?
C13 N5 H5B 109.5 . . ?
C13 N5 H5C 109.5 . . ?
H3C N3 H3D 109.5 . . ?
H3C N3 H3E 109.5 . . ?
H3D N3 H3E 109.5 . . ?
C7 N3 H3C 109.5 . . ?
C7 N3 H3D 109.5 . . ?
C7 N3 H3E 109.5 . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C4 N2 H2A 109.5 . . ?
C4 N2 H2B 109.5 . . ?
C4 N2 H2C 109.5 . . ?
H6A N6 H6B 109.5 . . ?
H6A N6 H6C 109.5 . . ?
H6B N6 H6C 109.5 . . ?
C16 N6 H6A 109.5 . . ?
C16 N6 H6B 109.5 . . ?
C16 N6 H6C 109.5 . . ?
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 . . ?
N8 C22 H22 108.3 . . ?
N8 C22 C24 107.9(9) . 3_666 ?
C24 C22 H22 108.3 3_666 . ?
C23 C22 H22 108.3 . . ?
C23 C22 N8 112.0(10) . . ?
C23 C22 C24 111.9(10) . 3_666 ?
N5 C13 H13 108.6 . . ?
N5 C13 C18 109.6(8) . . ?
N5 C13 C14 109.2(8) . . ?
C18 C13 H13 108.6 . . ?
C14 C13 H13 108.6 . . ?
C14 C13 C18 112.1(9) . . ?
H3A C3 H3B 108.2 . . ?
C2 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
C4 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
C4 C3 C2 110.1(8) . . ?
N7 C19 H19 109.2 . . ?
N7 C19 C20 108.6(8) . . ?
N7 C19 C21 109.3(8) . 3_566 ?
C20 C19 H19 109.2 . . ?
C21 C19 H19 109.2 3_566 . ?
C21 C19 C20 111.2(9) 3_566 . ?
H10A C10 H10B 108.1 . . ?
C12 C10 H10A 109.5 3_667 . ?
C12 C10 H10B 109.5 3_667 . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C11 C10 C12 110.8(8) . 3_667 ?
C13 C18 H18A 109.7 . . ?
C13 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
C17 C18 C13 109.8(8) . . ?
C17 C18 H18A 109.7 . . ?
C17 C18 H18B 109.7 . . ?
C10 C12 H12A 109.3 3_667 . ?
C10 C12 H12B 109.3 3_667 . ?
H12A C12 H12B 107.9 . . ?
C11 C12 C10 111.7(9) . 3_667 ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
C19 C20 H20A 109.3 . . ?
C19 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 C19 111.4(9) . . ?
C21 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
N1 C1 H1 108.2 . . ?
C2 C1 N1 109.0(8) . . ?
C2 C1 H1 108.2 . . ?
C6 C1 N1 111.1(8) . . ?
C6 C1 H1 108.2 . . ?
C6 C1 C2 112.0(9) . . ?
C13 C14 H14A 109.6 . . ?
C13 C14 H14B 109.6 . . ?
H14A C14 H14B 108.2 . . ?
C15 C14 C13 110.1(9) . . ?
C15 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
C3 C2 H2D 109.5 . . ?
C3 C2 H2E 109.5 . . ?
C1 C2 C3 110.8(8) . . ?
C1 C2 H2D 109.5 . . ?
C1 C2 H2E 109.5 . . ?
H2D C2 H2E 108.1 . . ?
N4 C11 C10 109.4(8) . . ?
N4 C11 C12 110.0(9) . . ?
N4 C11 H11 108.4 . . ?
C10 C11 H11 108.4 . . ?
C12 C11 C10 112.2(8) . . ?
C12 C11 H11 108.4 . . ?
C19 C21 H21A 109.5 3_566 . ?
C19 C21 H21B 109.5 3_566 . ?
C20 C21 C19 110.5(8) . 3_566 ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
N3 C7 H7 108.1 . . ?
N3 C7 C9 109.6(8) . 3_567 ?
N3 C7 C8 109.7(9) . . ?
C9 C7 H7 108.1 3_567 . ?
C8 C7 H7 108.1 . . ?
C8 C7 C9 113.2(9) . 3_567 ?
N2 C4 C3 109.7(8) . . ?
N2 C4 H4 108.2 . . ?
C3 C4 H4 108.2 . . ?
C5 C4 N2 109.5(8) . . ?
C5 C4 C3 113.0(8) . . ?
C5 C4 H4 108.2 . . ?
C4 C5 H5D 109.6 . . ?
C4 C5 H5E 109.6 . . ?
C4 C5 C6 110.2(8) . . ?
H5D C5 H5E 108.1 . . ?
C6 C5 H5D 109.6 . . ?
C6 C5 H5E 109.6 . . ?
C7 C9 H9A 109.3 3_567 . ?
C7 C9 H9B 109.3 3_567 . ?
H9A C9 H9B 108.0 . . ?
C8 C9 C7 111.5(9) . 3_567 ?
C8 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
C14 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 C14 111.4(9) . . ?
C16 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
C7 C8 C9 110.7(9) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C18 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
C18 C17 C16 112.3(9) . . ?
H17A C17 H17B 107.9 . . ?
C16 C17 H17A 109.1 . . ?
C16 C17 H17B 109.1 . . ?
C22 N8 H8C 109.5 . . ?
C22 N8 H8D 109.5 . . ?
C22 N8 H8E 109.5 . . ?
H8C N8 H8D 109.5 . . ?
H8C N8 H8E 109.5 . . ?
H8D N8 H8E 109.5 . . ?
C1 C6 C5 111.2(9) . . ?
C1 C6 H6D 109.4 . . ?
C1 C6 H6E 109.4 . . ?
C5 C6 H6D 109.4 . . ?
C5 C6 H6E 109.4 . . ?
H6D C6 H6E 108.0 . . ?
N6 C16 C15 110.2(8) . . ?
N6 C16 C17 110.4(9) . . ?
N6 C16 H16 107.9 . . ?
C15 C16 C17 112.3(9) . . ?
C15 C16 H16 107.9 . . ?
C17 C16 H16 107.9 . . ?
C22 C24 H24A 109.8 3_666 . ?
C22 C24 H24B 109.8 3_666 . ?
H24A C24 H24B 108.2 . . ?
C23 C24 C22 109.4(9) . 3_666 ?
C23 C24 H24A 109.8 . . ?
C23 C24 H24B 109.8 . . ?
C22 C23 C24 111.7(10) . . ?
C22 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
C24 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 107.9 . . ?
H1D O1 H1E 109.5 . . ?
Cu1 I0AA Bi1 149.5(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
