# 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_mo_bly_2_180701_0m
_database_code_depnum_ccdc_archive 'CCDC 1955914'
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.
;
# start Validation Reply Form
_vrf_PLAT971_mo_bly_2_180701_0m  
;
PROBLEM: Check Calcd Resid. Dens.  0.90A   From Bi1             5.15 eA-3
RESPONSE: Z(Bi) = 83, Resid. Dens. should less than 8.3 eA-3, and 5.15 eA-3 < 8.3 eA-3
;
_vrf_PLAT971_mo_bly_2_180701_0m_2 
;
PROBLEM: Check Calcd Resid. Dens.  1.05A   From Bi1             4.97 eA-3
RESPONSE: Z(Bi) = 83, Resid. Dens. should less than 8.3 eA-3, and 4.97 eA-3 < 8.3 eA-3
;
_vrf_PLAT971_mo_bly_2_180701_0m_3 
;
PROBLEM: Check Calcd Resid. Dens.  1.06A   From Bi1             4.87 eA-3
RESPONSE: Z(Bi) = 83, Resid. Dens. should less than 8.3 eA-3, and 4.87 eA-3 < 8.3 eA-3
;
_vrf_PLAT971_mo_bly_2_180701_0m_4 
;
PROBLEM: Check Calcd Resid. Dens.  0.99A   From I7              4.37 eA-3
RESPONSE: Z(I) = 53, Resid. Dens. should less than 5.3 eA-3, and 4.37 eA-3 < 5.3 eA-3
;
_vrf_PLAT971_mo_bly_2_180701_0m_5 
;
PROBLEM: Check Calcd Resid. Dens.  0.97A   From I5              4.23 eA-3
RESPONSE: Z(I) = 53, Resid. Dens. should less than 5.3 eA-3, and 4.23 eA-3 < 5.3 eA-3
;
_vrf_PLAT971_mo_bly_2_180701_0m_6 
;
PROBLEM: Check Calcd Resid. Dens.  0.86A   From I4              4.00 eA-3
RESPONSE: Z(I) = 53, Resid. Dens. should less than 5.3 eA-3, and 4.00 eA-3 < 5.3 eA-3
;
_vrf_PLAT971_mo_bly_2_180701_0m_7 
;
PROBLEM: Check Calcd Resid. Dens.  1.10A   From I1              3.63 eA-3
RESPONSE: Z(I) = 53, Resid. Dens. should less than 5.3 eA-3, and 3.63 eA-3 < 5.3 eA-3
;
# Added during the CSD deposition process: Wednesday 25 September 2019 02:04 PM
# end Validation Reply Form

_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        
;
 ?
;
_chemical_formula_moiety         'Bi2 Cu2 I16, 6(C7 H16 N), 2(C6 H14 N)'
_chemical_formula_sum            'C54 H124 Bi2 Cu2 I16 N8'
_chemical_formula_weight         3461.04
_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                   12.856(6)
_cell_length_b                   13.245(6)
_cell_length_c                   14.790(6)
_cell_angle_alpha                101.863(6)
_cell_angle_beta                 102.110(5)
_cell_angle_gamma                96.463(5)
_cell_volume                     2377.8(18)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6321
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      24.939
_cell_measurement_theta_min      2.393
_shelx_estimated_absorpt_T_max   0.325
_shelx_estimated_absorpt_T_min   0.222
_exptl_absorpt_coefficient_mu    9.357
_exptl_absorpt_correction_T_max  0.325
_exptl_absorpt_correction_T_min  0.222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.417
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   0.325
_exptl_transmission_factor_min   0.222
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.985
_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       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24609
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.642
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.985
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5870
_reflns_number_total             8252
_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         5.056
_refine_diff_density_min         -2.077
_refine_diff_density_rms         0.394
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         8252
_refine_ls_number_restraints     64
_refine_ls_R_factor_all          0.1226
_refine_ls_R_factor_gt           0.0953
_refine_ls_restrained_S_all      1.038
_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)+(0.1410P)²+95.9510P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2576
_refine_ls_wR_factor_ref         0.2800
_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
 C15-C21
 1.52 with sigma of 0.01
 C21-C20
 1.52 with sigma of 0.01
 C20-C19
 1.52 with sigma of 0.01
 C19-C18
 1.52 with sigma of 0.01
 C18-C17
 1.52 with sigma of 0.01
 C17-C16
 1.52 with sigma of 0.01
 C16-C15
 1.52 with sigma of 0.01
 C15-N3
 1.52 with sigma of 0.01
 C8-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
 C10-C9
 1.52 with sigma of 0.01
 C9-C8
 1.52 with sigma of 0.01
 C8-N2
 1.52 with sigma of 0.01
 C1-C7
 1.52 with sigma of 0.01
 C7-C6
 1.52 with sigma of 0.01
 C6-C5
 1.52 with sigma of 0.01
 C5-C4
 1.52 with sigma of 0.01
 C4-C3
 1.52 with sigma of 0.01
 C3-C2
 1.52 with sigma of 0.01
 C2-C1
 1.52 with sigma of 0.01
 C1-N1
 1.52 with sigma of 0.01
 C22-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
 C25-C24
 1.52 with sigma of 0.01
 C24-C23
 1.52 with sigma of 0.01
 C23-C22
 1.52 with sigma of 0.01
 C22-N4
 1.52 with sigma of 0.01
 C28-C26
 2.54 with sigma of 0.01
 C27-C25
 2.54 with sigma of 0.01
 C26-C24
 2.54 with sigma of 0.01
 C25-C23
 2.54 with sigma of 0.01
 C24-C22
 2.54 with sigma of 0.01
 C15-C20
 2.54 with sigma of 0.01
 C21-C19
 2.54 with sigma of 0.01
 C20-C18
 2.54 with sigma of 0.01
 C19-C17
 2.54 with sigma of 0.01
 C18-C16
 2.54 with sigma of 0.01
 C17-C15
 2.54 with sigma of 0.01
 C16-N3
 2.54 with sigma of 0.01
 N3-C21
 2.54 with sigma of 0.01
 C8-C13
 2.54 with sigma of 0.01
 C14-C12
 2.54 with sigma of 0.01
 C13-C11
 2.54 with sigma of 0.01
 C12-C10
 2.54 with sigma of 0.01
 C11-C9
 2.54 with sigma of 0.01
 C10-C8
 2.54 with sigma of 0.01
 C9-N2
 2.54 with sigma of 0.01
 N2-C14
 2.54 with sigma of 0.01
 N1-C7
 2.54 with sigma of 0.01
 C1-C6
 2.54 with sigma of 0.01
 C7-C5
 2.54 with sigma of 0.01
 C6-C4
 2.54 with sigma of 0.01
 C5-C3
 2.54 with sigma of 0.01
 C4-C2
 2.54 with sigma of 0.01
 C3-C1
 2.54 with sigma of 0.01
 C2-N1
 2.54 with sigma of 0.01
 C23-N4
 2.54 with sigma of 0.01
 N4-C28
 2.54 with sigma of 0.01
 C22-C27
 2.54 with sigma of 0.01
3. Others
 Fixed Sof: C6(0.5) H6A(0.5) H6B(0.5) C3(0.5) H3A(0.5) H3B(0.5)
4.a Ternary CH refined with riding coordinates:
 C8(H8), C15(H15), C22(H22), C1(H1)
4.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C21(H21A,H21B), C2(H2D,H2E), C14(H14A,H14B), C10(H10A,H10B),
 C24(H24A,H24B), C26(H26A,H26B), C25(H25A,H25B), C4(H4A,H4B), C7(H7A,H7B),
 C5(H5A,H5B), C18(H18A,H18B), C11(H11A,H11B), C17(H17A,H17B), C16(H16A,H16B),
 C27(H27A,H27B), C12(H12A,H12B), C23(H23A,H23B), C13(H13A,H13B), C28(H28A,H28B),
  C20(H20A,H20B), C6(H6A,H6B), C3(H3A,H3B), C19(H19A,H19B)
4.c Idealised Me refined as rotating group:
 N2(H2A,H2B,H2C), N1(H1A,H1B,H1C), N4(H4C,H4D,H4E), N3(H3C,H3D,H3E)
;
_atom_sites_solution_hydrogens   geom
_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 0.76670(6) 0.72743(6) 0.49560(6) 0.0398(3) Uani 1 1 d . . . . .
I7 I 0.75823(13) 0.66299(14) 0.28048(11) 0.0558(4) Uani 1 1 d . . . . .
I6 I 0.52420(13) 0.70007(16) 0.45710(14) 0.0636(5) Uani 1 1 d . . . . .
I5 I 0.77798(15) 0.79414(14) 0.71126(11) 0.0600(5) Uani 1 1 d . . . . .
I4 I 0.75239(16) 0.49609(13) 0.50307(13) 0.0635(5) Uani 1 1 d . . . . .
I8 I 0.78694(16) 0.95838(13) 0.48540(13) 0.0647(5) Uani 1 1 d . . . . .
I1 I 0.65692(14) 0.19185(15) 0.32969(14) 0.0657(5) Uani 1 1 d . . . . .
I2 I 0.98189(13) 0.25458(19) 0.46035(15) 0.0776(6) Uani 1 1 d . . . . .
I3 I 0.79817(18) 0.27329(17) 0.66745(15) 0.0778(6) Uani 1 1 d . . . . .
Cu1 Cu 0.7708(4) 0.2540(6) 0.4923(3) 0.134(2) Uani 1 1 d . . . . .
N2 N 0.5217(19) 0.5944(19) 0.6578(13) 0.081(7) Uiso 1 1 d D . . . .
H2A H 0.4564 0.5678 0.6205 0.097 Uiso 1 1 calc GR . . . .
H2B H 0.5716 0.5746 0.6275 0.097 Uiso 1 1 calc GR . . . .
H2C H 0.5292 0.6639 0.6724 0.097 Uiso 1 1 calc GR . . . .
N1 N 1.027(2) 0.4934(19) 0.6467(16) 0.090(8) Uiso 1 1 d D . . . .
H1A H 1.0596 0.5274 0.6118 0.108 Uiso 1 1 calc GR . . . .
H1B H 0.9558 0.4824 0.6226 0.108 Uiso 1 1 calc GR . . . .
H1C H 1.0496 0.4323 0.6459 0.108 Uiso 1 1 calc GR . . . .
C9 C 0.6447(16) 0.522(2) 0.7774(16) 0.069(7) Uiso 1 1 d D . . . .
H9A H 0.6550 0.4707 0.7243 0.083 Uiso 1 1 calc R . . . .
H9B H 0.7003 0.5826 0.7899 0.083 Uiso 1 1 calc R . . . .
N4 N 1.020(2) 1.114(2) 0.6596(17) 0.096(9) Uiso 1 1 d D . . . .
H4C H 1.0419 1.0768 0.6115 0.115 Uiso 1 1 calc GR . . . .
H4D H 1.0637 1.1751 0.6826 0.115 Uiso 1 1 calc GR . . . .
H4E H 0.9531 1.1241 0.6392 0.115 Uiso 1 1 calc GR . . . .
C8 C 0.5353(17) 0.5549(19) 0.7489(15) 0.082(9) Uiso 1 1 d D . . . .
H8 H 0.4852 0.4886 0.7297 0.098 Uiso 1 1 calc R . . . .
C15 C 0.594(2) 1.051(2) 0.7482(18) 0.093(10) Uiso 1 1 d D . . . .
H15 H 0.5459 0.9977 0.7628 0.112 Uiso 1 1 calc R . . . .
C21 C 0.506(2) 1.117(3) 0.7329(19) 0.096(11) Uiso 1 1 d D . . . .
H21A H 0.4388 1.0708 0.6993 0.116 Uiso 1 1 calc R . . . .
H21B H 0.5229 1.1624 0.6925 0.116 Uiso 1 1 calc R . . . .
C22 C 1.0248(19) 1.054(2) 0.7380(19) 0.111(13) Uiso 1 1 d D . . . .
H22 H 0.9842 0.9843 0.7045 0.133 Uiso 1 1 calc R . . . .
C2 C 1.156(3) 0.637(2) 0.7735(17) 0.104(12) Uiso 1 1 d D . . . .
H2D H 1.2020 0.6129 0.7320 0.125 Uiso 1 1 calc R . . . .
H2E H 1.1383 0.7033 0.7618 0.125 Uiso 1 1 calc R . . . .
C1 C 1.0528(18) 0.558(3) 0.7484(15) 0.150(19) Uiso 1 1 d D . . . .
H1 H 1.0715 0.5075 0.7865 0.180 Uiso 1 1 calc R . . . .
N3 N 0.603(5) 0.976(4) 0.659(2) 0.30(4) Uiso 1 1 d D . . . .
H3C H 0.5383 0.9590 0.6179 0.359 Uiso 1 1 calc GR . . . .
H3D H 0.6248 0.9193 0.6733 0.359 Uiso 1 1 calc GR . . . .
H3E H 0.6496 1.0072 0.6323 0.359 Uiso 1 1 calc GR . . . .
C14 C 0.491(2) 0.621(3) 0.8242(15) 0.105(12) Uiso 1 1 d D . . . .
H14A H 0.4488 0.6679 0.7953 0.126 Uiso 1 1 calc R . . . .
H14B H 0.4430 0.5760 0.8470 0.126 Uiso 1 1 calc R . . . .
C10 C 0.659(3) 0.476(2) 0.8643(18) 0.127(15) Uiso 1 1 d D . . . .
H10A H 0.7090 0.4271 0.8597 0.152 Uiso 1 1 calc R . . . .
H10B H 0.5902 0.4380 0.8647 0.152 Uiso 1 1 calc R . . . .
C24 C 1.024(3) 1.185(3) 0.889(2) 0.16(2) Uiso 1 1 d D . . . .
H24A H 0.9760 1.2313 0.9099 0.198 Uiso 1 1 calc R . . . .
H24B H 1.0767 1.2243 0.8661 0.198 Uiso 1 1 calc R . . . .
C26 C 1.180(3) 1.099(4) 0.956(2) 0.19(3) Uiso 1 1 d D . . . .
H26A H 1.2131 1.0772 1.0128 0.227 Uiso 1 1 calc R . . . .
H26B H 1.2316 1.1515 0.9458 0.227 Uiso 1 1 calc R . . . .
C25 C 1.082(3) 1.147(3) 0.9735(17) 0.146(19) Uiso 1 1 d D . . . .
H25A H 1.1044 1.2052 1.0287 0.176 Uiso 1 1 calc R . . . .
H25B H 1.0317 1.0952 0.9877 0.176 Uiso 1 1 calc R . . . .
C4 C 1.151(3) 0.681(3) 0.9479(19) 0.16(2) Uiso 1 1 d D . . . .
H4A H 1.1179 0.7408 0.9374 0.189 Uiso 1 1 calc R . . . .
H4B H 1.1984 0.7000 1.0114 0.189 Uiso 1 1 calc R . . . .
C7 C 0.955(3) 0.595(4) 0.779(2) 0.17(2) Uiso 1 1 d D . . . .
H7A H 0.9517 0.6646 0.7695 0.208 Uiso 1 1 calc R . . . .
H7B H 0.8909 0.5492 0.7382 0.208 Uiso 1 1 calc R . . . .
C5 C 1.064(3) 0.591(3) 0.943(2) 0.18(2) Uiso 1 1 d D . . . .
H5A H 1.0862 0.5257 0.9185 0.216 Uiso 1 1 calc R . . . .
H5B H 1.0560 0.5919 1.0071 0.216 Uiso 1 1 calc R . . . .
C18 C 0.579(4) 1.114(3) 0.9628(18) 0.18(2) Uiso 1 1 d D . . . .
H18A H 0.6264 1.1814 0.9798 0.214 Uiso 1 1 calc R . . . .
H18B H 0.5650 1.0992 1.0208 0.214 Uiso 1 1 calc R . . . .
C11 C 0.700(3) 0.558(3) 0.9576(16) 0.17(2) Uiso 1 1 d D . . . .
H11A H 0.7222 0.5236 1.0085 0.202 Uiso 1 1 calc R . . . .
H11B H 0.7636 0.6031 0.9537 0.202 Uiso 1 1 calc R . . . .
C17 C 0.637(4) 1.031(3) 0.919(2) 0.20(3) Uiso 1 1 d D . . . .
H17A H 0.5880 0.9650 0.8965 0.244 Uiso 1 1 calc R . . . .
H17B H 0.6970 1.0222 0.9673 0.244 Uiso 1 1 calc R . . . .
C16 C 0.681(2) 1.054(4) 0.836(2) 0.19(3) Uiso 1 1 d D . . . .
H16A H 0.7246 1.1231 0.8564 0.231 Uiso 1 1 calc R . . . .
H16B H 0.7267 1.0039 0.8194 0.231 Uiso 1 1 calc R . . . .
C27 C 1.154(3) 1.005(3) 0.872(2) 0.18(2) Uiso 1 1 d D . . . .
H27A H 1.2117 0.9641 0.8784 0.217 Uiso 1 1 calc R . . . .
H27B H 1.0885 0.9612 0.8733 0.217 Uiso 1 1 calc R . . . .
C12 C 0.618(3) 0.626(4) 0.9822(14) 0.22(3) Uiso 1 1 d D . . . .
H12A H 0.6489 0.6750 1.0429 0.259 Uiso 1 1 calc R . . . .
H12B H 0.5561 0.5814 0.9896 0.259 Uiso 1 1 calc R . . . .
C23 C 0.959(2) 1.095(4) 0.8079(18) 0.20(3) Uiso 1 1 d D . . . .
H23A H 0.8969 1.1194 0.7740 0.244 Uiso 1 1 calc R . . . .
H23B H 0.9323 1.0389 0.8340 0.244 Uiso 1 1 calc R . . . .
C13 C 0.579(4) 0.686(2) 0.908(2) 0.25(4) Uiso 1 1 d D . . . .
H13A H 0.6395 0.7115 0.8851 0.304 Uiso 1 1 calc R . . . .
H13B H 0.5514 0.7464 0.9383 0.304 Uiso 1 1 calc R . . . .
C28 C 1.138(2) 1.033(3) 0.776(2) 0.135(16) Uiso 1 1 d D . . . .
H28A H 1.1532 0.9759 0.7307 0.162 Uiso 1 1 calc R . . . .
H28B H 1.1895 1.0944 0.7819 0.162 Uiso 1 1 calc R . . . .
C20 C 0.489(4) 1.183(3) 0.823(3) 0.25(4) Uiso 1 1 d D . . . .
H20A H 0.4267 1.2165 0.8077 0.303 Uiso 1 1 calc R . . . .
H20B H 0.5514 1.2381 0.8510 0.303 Uiso 1 1 calc R . . . .
C6 C 0.955(2) 0.596(5) 0.881(2) 0.09(2) Uiso 0.5 1 d D . P . .
H6A H 0.9038 0.5370 0.8826 0.110 Uiso 0.5 1 calc R . P . .
H6B H 0.9303 0.6592 0.9088 0.110 Uiso 0.5 1 calc R . P . .
C3 C 1.219(2) 0.655(3) 0.8761(19) 0.073(16) Uiso 0.5 1 d D . P . .
H3A H 1.2486 0.5927 0.8844 0.088 Uiso 0.5 1 calc R . P . .
H3B H 1.2781 0.7119 0.8891 0.088 Uiso 0.5 1 calc R . P . .
C19 C 0.474(3) 1.122(5) 0.897(3) 0.25(4) Uiso 1 1 d D . . . .
H19A H 0.4360 1.0522 0.8650 0.297 Uiso 1 1 calc R . . . .
H19B H 0.4288 1.1557 0.9355 0.297 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 I7 3.095(2) . ?
Bi1 I6 3.015(2) . ?
Bi1 I5 3.097(2) . ?
Bi1 I4 3.075(2) . ?
Bi1 I8 3.078(2) . ?
Bi1 I2 3.132(2) 2_766 ?
I4 Cu1 3.216(8) . ?
I1 Cu1 2.458(5) . ?
I2 Bi1 3.132(2) 2_766 ?
I2 Cu1 2.851(6) . ?
I3 Cu1 2.495(5) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N2 C8 1.527(9) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C1 1.519(9) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C8 1.520(10) . ?
C9 C10 1.516(10) . ?
N4 H4C 0.8900 . ?
N4 H4D 0.8900 . ?
N4 H4E 0.8900 . ?
N4 C22 1.529(10) . ?
C8 H8 0.9800 . ?
C8 C14 1.522(10) . ?
C15 H15 0.9800 . ?
C15 C21 1.513(10) . ?
C15 N3 1.513(9) . ?
C15 C16 1.511(10) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C20 1.514(10) . ?
C22 H22 0.9800 . ?
C22 C23 1.526(10) . ?
C22 C28 1.525(10) . ?
C2 H2D 0.9700 . ?
C2 H2E 0.9700 . ?
C2 C1 1.523(10) . ?
C2 C3 1.517(10) . ?
C1 H1 0.9800 . ?
C1 C7 1.515(10) . ?
N3 H3C 0.8900 . ?
N3 H3D 0.8900 . ?
N3 H3E 0.8900 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C13 1.521(10) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.521(10) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.523(10) . ?
C24 C23 1.521(10) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C25 1.518(10) . ?
C26 C27 1.518(10) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.519(10) . ?
C4 C3 1.515(10) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C6 1.512(10) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.515(10) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C17 1.516(10) . ?
C18 C19 1.522(10) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.517(10) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C16 1.516(10) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.511(10) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.518(10) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C19 1.520(10) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 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
I7 Bi1 I5 179.22(5) . . ?
I7 Bi1 I2 89.25(5) . 2_766 ?
I6 Bi1 I7 91.68(5) . . ?
I6 Bi1 I5 88.94(5) . . ?
I6 Bi1 I4 88.53(6) . . ?
I6 Bi1 I8 92.91(6) . . ?
I6 Bi1 I2 177.04(6) . 2_766 ?
I5 Bi1 I2 90.15(6) . 2_766 ?
I4 Bi1 I7 89.25(5) . . ?
I4 Bi1 I5 91.23(5) . . ?
I4 Bi1 I8 178.26(6) . . ?
I4 Bi1 I2 88.68(6) . 2_766 ?
I8 Bi1 I7 89.71(5) . . ?
I8 Bi1 I5 89.79(5) . . ?
I8 Bi1 I2 89.90(6) . 2_766 ?
Bi1 I4 Cu1 170.09(13) . . ?
Cu1 I2 Bi1 159.52(13) . 2_766 ?
I1 Cu1 I4 94.6(2) . . ?
I1 Cu1 I2 101.9(2) . . ?
I1 Cu1 I3 150.6(3) . . ?
I2 Cu1 I4 99.25(19) . . ?
I3 Cu1 I4 94.1(2) . . ?
I3 Cu1 I2 104.36(19) . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C8 N2 H2A 109.5 . . ?
C8 N2 H2B 109.5 . . ?
C8 N2 H2C 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 . . ?
H9A C9 H9B 107.6 . . ?
C8 C9 H9A 108.7 . . ?
C8 C9 H9B 108.7 . . ?
C10 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
C10 C9 C8 114.0(10) . . ?
H4C N4 H4D 109.5 . . ?
H4C N4 H4E 109.5 . . ?
H4D N4 H4E 109.5 . . ?
C22 N4 H4C 109.5 . . ?
C22 N4 H4D 109.5 . . ?
C22 N4 H4E 109.5 . . ?
N2 C8 H8 103.4 . . ?
C9 C8 N2 112.4(9) . . ?
C9 C8 H8 103.4 . . ?
C9 C8 C14 119.5(18) . . ?
C14 C8 N2 112.4(9) . . ?
C14 C8 H8 103.4 . . ?
C21 C15 H15 91.5 . . ?
N3 C15 H15 91.5 . . ?
N3 C15 C21 114.2(10) . . ?
C16 C15 H15 91.5 . . ?
C16 C15 C21 130.7(16) . . ?
C16 C15 N3 114.9(10) . . ?
C15 C21 H21A 108.7 . . ?
C15 C21 H21B 108.7 . . ?
C15 C21 C20 114.4(10) . . ?
H21A C21 H21B 107.6 . . ?
C20 C21 H21A 108.7 . . ?
C20 C21 H21B 108.7 . . ?
N4 C22 H22 103.8 . . ?
C23 C22 N4 111.8(10) . . ?
C23 C22 H22 103.8 . . ?
C28 C22 N4 112.4(10) . . ?
C28 C22 H22 103.8 . . ?
C28 C22 C23 119(2) . . ?
H2D C2 H2E 107.7 . . ?
C1 C2 H2D 108.9 . . ?
C1 C2 H2E 108.9 . . ?
C3 C2 H2D 108.9 . . ?
C3 C2 H2E 108.9 . . ?
C3 C2 C1 113.3(10) . . ?
N1 C1 C2 112.8(10) . . ?
N1 C1 H1 103.5 . . ?
C2 C1 H1 103.5 . . ?
C7 C1 N1 113.4(10) . . ?
C7 C1 C2 118(4) . . ?
C7 C1 H1 103.5 . . ?
C15 N3 H3C 109.5 . . ?
C15 N3 H3D 109.5 . . ?
C15 N3 H3E 109.5 . . ?
H3C N3 H3D 109.5 . . ?
H3C N3 H3E 109.5 . . ?
H3D N3 H3E 109.5 . . ?
C8 C14 H14A 109.0 . . ?
C8 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C13 C14 C8 112.9(10) . . ?
C13 C14 H14A 109.0 . . ?
C13 C14 H14B 109.0 . . ?
C9 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
C9 C10 C11 113.3(10) . . ?
H10A C10 H10B 107.7 . . ?
C11 C10 H10A 108.9 . . ?
C11 C10 H10B 108.9 . . ?
H24A C24 H24B 107.8 . . ?
C25 C24 H24A 109.1 . . ?
C25 C24 H24B 109.1 . . ?
C23 C24 H24A 109.1 . . ?
C23 C24 H24B 109.1 . . ?
C23 C24 C25 112.6(10) . . ?
H26A C26 H26B 107.7 . . ?
C25 C26 H26A 108.8 . . ?
C25 C26 H26B 108.8 . . ?
C25 C26 C27 113.6(11) . . ?
C27 C26 H26A 108.8 . . ?
C27 C26 H26B 108.8 . . ?
C24 C25 H25A 108.9 . . ?
C24 C25 H25B 108.9 . . ?
C26 C25 C24 113.2(10) . . ?
C26 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
H25A C25 H25B 107.8 . . ?
H4A C4 H4B 107.7 . . ?
C5 C4 H4A 108.8 . . ?
C5 C4 H4B 108.8 . . ?
C3 C4 H4A 108.8 . . ?
C3 C4 H4B 108.8 . . ?
C3 C4 C5 113.7(11) . . ?
C1 C7 H7A 108.7 . . ?
C1 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C6 C7 C1 114.4(10) . . ?
C6 C7 H7A 108.7 . . ?
C6 C7 H7B 108.7 . . ?
C4 C5 H5A 108.8 . . ?
C4 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 C4 113.8(10) . . ?
C6 C5 H5A 108.8 . . ?
C6 C5 H5B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C17 C18 H18A 108.9 . . ?
C17 C18 H18B 108.9 . . ?
C17 C18 C19 113.3(11) . . ?
C19 C18 H18A 108.9 . . ?
C19 C18 H18B 108.9 . . ?
C10 C11 H11A 108.9 . . ?
C10 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 C10 113.4(10) . . ?
C12 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
C18 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
C18 C17 C16 114.2(11) . . ?
H17A C17 H17B 107.6 . . ?
C16 C17 H17A 108.7 . . ?
C16 C17 H17B 108.7 . . ?
C15 C16 C17 114.3(11) . . ?
C15 C16 H16A 108.7 . . ?
C15 C16 H16B 108.7 . . ?
C17 C16 H16A 108.7 . . ?
C17 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C26 C27 H27A 108.7 . . ?
C26 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
C28 C27 C26 114.2(11) . . ?
C28 C27 H27A 108.7 . . ?
C28 C27 H27B 108.7 . . ?
C11 C12 H12A 108.8 . . ?
C11 C12 H12B 108.8 . . ?
C11 C12 C13 113.8(11) . . ?
H12A C12 H12B 107.7 . . ?
C13 C12 H12A 108.8 . . ?
C13 C12 H12B 108.8 . . ?
C22 C23 H23A 109.1 . . ?
C22 C23 H23B 109.1 . . ?
C24 C23 C22 112.5(10) . . ?
C24 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
C14 C13 H13A 108.9 . . ?
C14 C13 H13B 108.9 . . ?
C12 C13 C14 113.4(11) . . ?
C12 C13 H13A 108.9 . . ?
C12 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C22 C28 H28A 108.8 . . ?
C22 C28 H28B 108.8 . . ?
C27 C28 C22 113.9(10) . . ?
C27 C28 H28A 108.8 . . ?
C27 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C21 C20 H20A 108.8 . . ?
C21 C20 H20B 108.8 . . ?
C21 C20 C19 113.7(11) . . ?
H20A C20 H20B 107.7 . . ?
C19 C20 H20A 108.8 . . ?
C19 C20 H20B 108.8 . . ?
C7 C6 C5 114.4(10) . . ?
C7 C6 H6A 108.7 . . ?
C7 C6 H6B 108.7 . . ?
C5 C6 H6A 108.7 . . ?
C5 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C2 C3 H3A 108.8 . . ?
C2 C3 H3B 108.8 . . ?
C4 C3 C2 113.9(10) . . ?
C4 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C18 C19 H19A 109.0 . . ?
C18 C19 H19B 109.0 . . ?
C20 C19 C18 113.0(11) . . ?
C20 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
