# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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. 
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data_jmx021-5
_database_code_depnum_ccdc_archive 'CCDC 2102772'
loop_
_audit_author_name
_audit_author_address
'Jakob Moebs'
;Philipps University Marburg
Germany
;
_audit_update_record             
;
2021-10-08 deposited with the CCDC.	2021-10-21 downloaded from the CCDC.
;
_audit_creation_date             2020-12-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H60 Ag4 Bi2 I10 P4, 1.41(C2 H3 N)'
_chemical_formula_sum            'C74.80 H64.20 Ag4 Bi2 I10 N1.40 P4'
_chemical_formula_weight         3224.99
_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'
Ag Ag -0.8971 1.1015 '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'
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'
P P 0.1023 0.0942 '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                   13.2600(10)
_cell_length_b                   14.3061(13)
_cell_length_c                   14.5411(11)
_cell_angle_alpha                101.487(6)
_cell_angle_beta                 108.303(6)
_cell_angle_gamma                115.047(6)
_cell_volume                     2188.6(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    24200
_cell_measurement_temperature    100
_cell_measurement_theta_max      53.8
_cell_measurement_theta_min      3.2
_shelx_estimated_absorpt_T_max   0.296
_shelx_estimated_absorpt_T_min   0.218
_exptl_absorpt_coefficient_mu    8.522
_exptl_absorpt_correction_T_max  0.3016
_exptl_absorpt_correction_T_min  0.2149
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-Red32 1.65'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.447
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1467
_exptl_crystal_size_max          0.25696
_exptl_crystal_size_mid          0.20024
_exptl_crystal_size_min          0.18873
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0821
_diffrn_reflns_av_unetI/netI     0.0983
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24200
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.913
_diffrn_reflns_theta_min         1.599
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5286
_reflns_number_total             9283
_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       'X-Area Recipe 1.34.0.0 (STOE, 2019)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.154.0 (STOE, 2019)'
_computing_data_reduction        
'X-Area Integrate 1.77.0.0 (STOE, 2019) X-Area LANA 1.77.1.0 (STOE, 2019)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.323
_refine_diff_density_min         -1.819
_refine_diff_density_rms         0.210
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         9283
_refine_ls_number_restraints     2249
_refine_ls_R_factor_all          0.1109
_refine_ls_R_factor_gt           0.0469
_refine_ls_restrained_S_all      0.873
_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)+(0.0486P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.1132
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1_9-N1_9
 1.137 with sigma of 0.01
 C1_9-C2_9
 1.456 with sigma of 0.01
 C2_9-N1_9
 2.593 with sigma of 0.02
 C1_1-C2_1 \\sim C2_1-C3_1 \\sim C3_1-C4_1 \\sim C4_1-C5_1 \\sim C5_1-C6_1
\\sim C6_1-C1_1
 C1_2-C2_2 \\sim C2_2-C3_2 \\sim C3_2-C4_2 \\sim C4_2-C5_2 \\sim C5_2-C6_2
\\sim C6_2-C1_2
 C1_3-C2_3 \\sim C2_3-C3_3 \\sim C3_3-C4_3 \\sim C4_3-C5_3 \\sim C5_3-C6_3
\\sim C6_3-C1_3
 C1_4-C2_4 \\sim C2_4-C3_4 \\sim C3_4-C4_4 \\sim C4_4-C5_4 \\sim C5_4-C6_4
\\sim C6_4-C1_4
 C1_5-C2_5 \\sim C2_5-C3_5 \\sim C3_5-C4_5 \\sim C4_5-C5_5 \\sim C5_5-C6_5
\\sim C6_5-C1_5
 C1_6-C2_6 \\sim C2_6-C3_6 \\sim C3_6-C4_6 \\sim C4_6-C5_6 \\sim C5_6-C6_6
\\sim C6_6-C1_6
 C1_7-C2_7 \\sim C2_7-C3_7 \\sim C3_7-C4_7 \\sim C4_7-C5_7 \\sim C5_7-C6_7
\\sim C6_7-C1_7
 C1_8-C2_8 \\sim C2_8-C3_8 \\sim C3_8-C4_8 \\sim C4_8-C5_8 \\sim C5_8-C6_8
\\sim C6_8-C1_8
 with sigma of 0.02
 C1_1-C5_1 \\sim C1_1-C5_1 \\sim C4_1-C2_1 \\sim C4_1-C6_1 \\sim C6_1-C2_1
\\sim C5_1-C3_1
 C1_2-C5_2 \\sim C1_2-C5_2 \\sim C4_2-C2_2 \\sim C4_2-C6_2 \\sim C6_2-C2_2
\\sim C5_2-C3_2
 C1_3-C5_3 \\sim C1_3-C5_3 \\sim C4_3-C2_3 \\sim C4_3-C6_3 \\sim C6_3-C2_3
\\sim C5_3-C3_3
 C1_4-C5_4 \\sim C1_4-C5_4 \\sim C4_4-C2_4 \\sim C4_4-C6_4 \\sim C6_4-C2_4
\\sim C5_4-C3_4
 C1_5-C5_5 \\sim C1_5-C5_5 \\sim C4_5-C2_5 \\sim C4_5-C6_5 \\sim C6_5-C2_5
\\sim C5_5-C3_5
 C1_6-C5_6 \\sim C1_6-C5_6 \\sim C4_6-C2_6 \\sim C4_6-C6_6 \\sim C6_6-C2_6
\\sim C5_6-C3_6
 C1_7-C5_7 \\sim C1_7-C5_7 \\sim C4_7-C2_7 \\sim C4_7-C6_7 \\sim C6_7-C2_7
\\sim C5_7-C3_7
 C1_8-C5_8 \\sim C1_8-C5_8 \\sim C4_8-C2_8 \\sim C4_8-C6_8 \\sim C6_8-C2_8
\\sim C5_8-C3_8
 with sigma of 0.04
3. Restrained planarity
 C1_1, C2_1, C3_1, C4_1, C5_1, C6_1
 C1_2, C2_2, C3_2, C4_2, C5_2, C6_2
 C1_3, C2_3, C3_3, C4_3, C5_3, C6_3
 C1_4, C2_4, C3_4, C4_4, C5_4, C6_4
 C1_5, C2_5, C3_5, C4_5, C5_5, C6_5
 C1_6, C2_6, C3_6, C4_6, C5_6, C6_6
 C1_7, C2_7, C3_7, C4_7, C5_7, C6_7
 C1_8, C2_8, C3_8, C4_8, C5_8, C6_8
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
N1_9 \\sim C1_9 \\sim C2_9: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C1_1 \\sim C2_1 \\sim C3_1 \\sim C4_1 \\sim C5_1 \\sim C6_1 \\sim C1_2 \\sim
C2_2 \\sim C3_2 \\sim C4_2 \\sim C5_2 \\sim C6_2 \\sim C1_3 \\sim C2_3 \\sim
C3_3 \\sim C4_3 \\sim C5_3 \\sim C6_3 \\sim C1_4 \\sim C2_4 \\sim C3_4 \\sim
C4_4 \\sim C5_4 \\sim C6_4 \\sim C1_5 \\sim C2_5 \\sim C3_5 \\sim C4_5 \\sim
C5_5 \\sim C6_5 \\sim C1_6 \\sim C2_6 \\sim C3_6 \\sim C4_6 \\sim C5_6 \\sim
C6_6 \\sim C1_7 \\sim C2_7 \\sim C3_7 \\sim C4_7 \\sim C5_7 \\sim C6_7 \\sim
C1_8 \\sim C2_8 \\sim C3_8 \\sim C4_8 \\sim C5_8 \\sim C6_8: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
5. Rigid body (RIGU) restrains
 C1_1, C2_1, C3_1, C4_1, C5_1, C6_1
 C1_2, C2_2, C3_2, C4_2, C5_2, C6_2
 C1_3, C2_3, C3_3, C4_3, C5_3, C6_3
 C1_4, C2_4, C3_4, C4_4, C5_4, C6_4
 C1_5, C2_5, C3_5, C4_5, C5_5, C6_5
 C1_6, C2_6, C3_6, C4_6, C5_6, C6_6
 C1_7, C2_7, C3_7, C4_7, C5_7, C6_7
 C1_8, C2_8, C3_8, C4_8, C5_8, C6_8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1_9, C1_9, C2_9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=
 Sof(C6)=Sof(H6)=1-FVAR(1)
 Sof(C1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=
 Sof(C6)=Sof(H6)=FVAR(1)
 Sof(C1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=
 Sof(C6)=Sof(H6)=1-FVAR(2)
 Sof(C1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=
 Sof(C6)=Sof(H6)=FVAR(2)
 Sof(N1)=Sof(C1)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=FVAR(3)
7.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C2(H2), C3(H3), C4(H4), C5(H5),
 C6(H6), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C6(H6), C2(H2), C3(H3), C4(H4),
  C5(H5), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C2(H2), C3(H3), C4(H4),
 C5(H5), C6(H6), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C2(H2), C3(H3), C4(H4),
  C5(H5), C6(H6)
7.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C)
;
_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 0.29044(4) -0.03347(4) 0.39716(3) 0.03791(13) Uani 1 1 d . . . . .
I1 I 0.51808(6) -0.04213(6) 0.34902(5) 0.03479(17) Uani 1 1 d . . . . .
I3 I 0.80722(6) 0.27983(7) 0.62146(5) 0.0491(2) Uani 1 1 d . . . . .
I2 I 0.43098(8) 0.22018(7) 0.44365(6) 0.0493(2) Uani 1 1 d . . . . .
I5 I 0.11333(7) -0.01565(7) 0.46128(6) 0.0495(2) Uani 1 1 d . . . . .
I4 I 0.14085(8) -0.09128(8) 0.17786(6) 0.0623(3) Uani 1 1 d . . . . .
P1 P 0.6235(3) 0.3908(3) 0.8137(2) 0.0385(7) Uani 1 1 d . . . . .
P2 P 0.6986(3) 0.2580(3) 0.2880(2) 0.0477(8) Uani 1 1 d . . . . .
Ag1 Ag 0.60443(9) 0.27807(9) 0.65275(7) 0.0559(3) Uani 1 1 d . . . . .
Ag2 Ag 0.62209(9) 0.19809(8) 0.41076(7) 0.0515(2) Uani 1 1 d . . . . .
C1_1 C 0.6586(8) 0.5316(8) 0.8221(7) 0.036(2) Uani 1 1 d D U . . .
C2_1 C 0.5627(10) 0.5467(9) 0.7732(8) 0.054(3) Uani 1 1 d D U . . .
H2_1 H 0.479119 0.485522 0.741312 0.065 Uiso 1 1 calc R . . . .
C3_1 C 0.5861(11) 0.6494(10) 0.7700(9) 0.065(3) Uani 1 1 d D U . . .
H3_1 H 0.518719 0.657594 0.734190 0.077 Uiso 1 1 calc R . . . .
C4_1 C 0.7061(10) 0.7401(10) 0.8182(10) 0.063(3) Uani 1 1 d D U . . .
H4_1 H 0.721283 0.811057 0.817562 0.075 Uiso 1 1 calc R . . . .
C5_1 C 0.8041(10) 0.7273(9) 0.8673(10) 0.058(3) Uani 1 1 d D U . . .
H5_1 H 0.887440 0.789037 0.900519 0.069 Uiso 1 1 calc R . . . .
C6_1 C 0.7791(9) 0.6234(8) 0.8675(9) 0.054(3) Uani 1 1 d D U . . .
H6_1 H 0.846830 0.614388 0.899976 0.064 Uiso 1 1 calc R . . . .
C1_2 C 0.7507(8) 0.4160(7) 0.9305(7) 0.031(2) Uani 1 1 d D U . . .
C2_2 C 0.7957(8) 0.3447(8) 0.9247(7) 0.034(2) Uani 1 1 d D U . . .
H2_2 H 0.758082 0.282590 0.861041 0.041 Uiso 1 1 calc R . . . .
C3_2 C 0.8947(8) 0.3633(8) 1.0107(7) 0.040(2) Uani 1 1 d D U . . .
H3_2 H 0.924121 0.313362 1.005491 0.048 Uiso 1 1 calc R . . . .
C4_2 C 0.9518(8) 0.4527(8) 1.1039(7) 0.039(2) Uani 1 1 d D U . . .
H4_2 H 1.021275 0.465852 1.162208 0.047 Uiso 1 1 calc R . . . .
C5_2 C 0.9060(9) 0.5229(9) 1.1110(8) 0.050(3) Uani 1 1 d D U . . .
H5_2 H 0.942718 0.583674 1.175553 0.060 Uiso 1 1 calc R . . . .
C6_2 C 0.8073(9) 0.5059(9) 1.0253(7) 0.047(3) Uani 1 1 d D U . . .
H6_2 H 0.777857 0.555786 1.031016 0.056 Uiso 1 1 calc R . . . .
C1_3 C 0.4820(8) 0.3293(8) 0.8329(6) 0.034(2) Uani 1 1 d D U . . .
C2_3 C 0.3707(8) 0.2459(7) 0.7493(7) 0.038(2) Uani 1 1 d D U . . .
H2_3 H 0.368695 0.220257 0.682906 0.046 Uiso 1 1 calc R . . . .
C3_3 C 0.2603(9) 0.1973(9) 0.7591(8) 0.048(3) Uani 1 1 d D U . . .
H3_3 H 0.183673 0.141326 0.699809 0.058 Uiso 1 1 calc R . . . .
C4_3 C 0.2649(8) 0.2322(8) 0.8559(7) 0.042(2) Uani 1 1 d D U . . .
H4_3 H 0.191139 0.198348 0.864202 0.051 Uiso 1 1 calc R . . . .
C5_3 C 0.3762(8) 0.3165(8) 0.9422(7) 0.037(2) Uani 1 1 d D U . . .
H5_3 H 0.378400 0.340034 1.009031 0.044 Uiso 1 1 calc R . . . .
C6_3 C 0.4835(8) 0.3659(8) 0.9301(7) 0.035(2) Uani 1 1 d D U . . .
H6_3 H 0.558977 0.425267 0.988497 0.042 Uiso 1 1 calc R . . . .
C6_4 C 0.8462(11) 0.4821(9) 0.4116(9) 0.066(4) Uani 1 1 d D U . . .
H6_4 H 0.874840 0.457068 0.464366 0.079 Uiso 1 1 calc R . . . .
C1_4 C 0.7557(9) 0.4049(9) 0.3106(8) 0.049(3) Uani 1 1 d D U . . .
C2_4 C 0.7100(10) 0.4426(9) 0.2379(8) 0.050(3) Uani 1 1 d D U . . .
H2_4 H 0.646095 0.390101 0.169660 0.060 Uiso 1 1 calc R . . . .
C3_4 C 0.7549(10) 0.5553(9) 0.2615(9) 0.055(3) Uani 1 1 d D U . . .
H3_4 H 0.722953 0.580069 0.209890 0.065 Uiso 1 1 calc R . . . .
C4_4 C 0.8462(11) 0.6309(10) 0.3604(9) 0.067(3) Uani 1 1 d D U . . .
H4_4 H 0.876481 0.708443 0.377782 0.081 Uiso 1 1 calc R . . . .
C5_4 C 0.8942(12) 0.5950(10) 0.4348(10) 0.084(5) Uani 1 1 d D U . . .
H5_4 H 0.960234 0.648067 0.502016 0.101 Uiso 1 1 calc R . . . .
C1_5 C 0.5987(19) 0.1907(17) 0.1522(12) 0.037(5) Uiso 0.58(4) 1 d D U P A 1
C2_5 C 0.4731(18) 0.1275(16) 0.1247(12) 0.041(6) Uiso 0.58(4) 1 d D U P A 1
H2_5 H 0.448133 0.121625 0.178858 0.049 Uiso 0.58(4) 1 calc R . P A 1
C3_5 C 0.3817(18) 0.0720(17) 0.0205(11) 0.043(6) Uiso 0.58(4) 1 d D U P A 1
H3_5 H 0.295680 0.030603 0.003000 0.051 Uiso 0.58(4) 1 calc R . P A 1
C4_5 C 0.422(2) 0.0800(17) -0.0556(11) 0.041(6) Uiso 0.58(4) 1 d D U P A 1
H4_5 H 0.362822 0.040408 -0.127580 0.050 Uiso 0.58(4) 1 calc R . P A 1
C5_5 C 0.546(2) 0.1442(19) -0.0293(12) 0.049(6) Uiso 0.58(4) 1 d D U P A 1
H5_5 H 0.570999 0.150152 -0.083373 0.058 Uiso 0.58(4) 1 calc R . P A 1
C6_5 C 0.635(2) 0.2004(18) 0.0740(12) 0.045(6) Uiso 0.58(4) 1 d D U P A 1
H6_5 H 0.720713 0.245094 0.091060 0.055 Uiso 0.58(4) 1 calc R . P A 1
C1_6 C 0.558(3) 0.169(2) 0.1480(15) 0.036(7) Uiso 0.42(4) 1 d D U P A 2
C2_6 C 0.438(2) 0.1026(19) 0.1341(14) 0.025(6) Uiso 0.42(4) 1 d D U P A 2
H2_6 H 0.421836 0.098160 0.192519 0.030 Uiso 0.42(4) 1 calc R . P A 2
C3_6 C 0.344(2) 0.043(2) 0.0329(15) 0.053(9) Uiso 0.42(4) 1 d D U P A 2
H3_6 H 0.261316 -0.006322 0.021142 0.064 Uiso 0.42(4) 1 calc R . P A 2
C4_6 C 0.368(3) 0.054(2) -0.0514(14) 0.036(8) Uiso 0.42(4) 1 d D U P A 2
H4_6 H 0.300230 0.021519 -0.119346 0.043 Uiso 0.42(4) 1 calc R . P A 2
C5_6 C 0.489(3) 0.111(3) -0.0376(15) 0.047(8) Uiso 0.42(4) 1 d D U P A 2
H5_6 H 0.507108 0.106910 -0.096238 0.056 Uiso 0.42(4) 1 calc R . P A 2
C6_6 C 0.584(3) 0.174(2) 0.0636(15) 0.042(8) Uiso 0.42(4) 1 d D U P A 2
H6_6 H 0.667138 0.220853 0.075135 0.051 Uiso 0.42(4) 1 calc R . P A 2
C1_7 C 0.809(3) 0.223(2) 0.286(2) 0.055(9) Uiso 0.44(3) 1 d D U P A 1
C2_7 C 0.888(2) 0.276(2) 0.245(2) 0.068(9) Uiso 0.44(3) 1 d D U P A 1
H2_7 H 0.878623 0.330174 0.219687 0.081 Uiso 0.44(3) 1 calc R . P A 1
C3_7 C 0.979(2) 0.255(2) 0.239(2) 0.060(9) Uiso 0.44(3) 1 d D U P A 1
H3_7 H 1.031147 0.292634 0.210410 0.072 Uiso 0.44(3) 1 calc R . P A 1
C4_7 C 0.991(2) 0.175(2) 0.276(2) 0.053(8) Uiso 0.44(3) 1 d D U P A 1
H4_7 H 1.053138 0.159610 0.275218 0.063 Uiso 0.44(3) 1 calc R . P A 1
C5_7 C 0.910(2) 0.120(2) 0.315(2) 0.041(7) Uiso 0.44(3) 1 d D U P A 1
H5_7 H 0.913619 0.060643 0.333308 0.049 Uiso 0.44(3) 1 calc R . P A 1
C6_7 C 0.825(2) 0.147(2) 0.326(2) 0.034(7) Uiso 0.44(3) 1 d D U P A 1
H6_7 H 0.778853 0.114498 0.361464 0.041 Uiso 0.44(3) 1 calc R . P A 1
C1_8 C 0.8436(18) 0.2567(16) 0.3019(14) 0.035(6) Uiso 0.56(3) 1 d D U P A 2
C2_8 C 0.9419(18) 0.3368(17) 0.2942(15) 0.050(6) Uiso 0.56(3) 1 d D U P A 2
H2_8 H 0.941064 0.400544 0.285334 0.060 Uiso 0.56(3) 1 calc R . P A 2
C3_8 C 1.042(2) 0.325(2) 0.2994(19) 0.077(9) Uiso 0.56(3) 1 d D U P A 2
H3_8 H 1.110070 0.382718 0.296312 0.092 Uiso 0.56(3) 1 calc R . P A 2
C4_8 C 1.045(2) 0.232(2) 0.309(2) 0.065(7) Uiso 0.56(3) 1 d D U P A 2
H4_8 H 1.110684 0.221766 0.306805 0.077 Uiso 0.56(3) 1 calc R . P A 2
C5_8 C 0.9490(19) 0.1550(19) 0.3217(18) 0.052(7) Uiso 0.56(3) 1 d D U P A 2
H5_8 H 0.955221 0.096741 0.339771 0.063 Uiso 0.56(3) 1 calc R . P A 2
C6_8 C 0.8433(17) 0.1607(16) 0.3086(18) 0.041(6) Uiso 0.56(3) 1 d D U P A 2
H6_8 H 0.771883 0.099916 0.304431 0.050 Uiso 0.56(3) 1 calc R . P A 2
N1_9 N 1.241(4) 0.500(4) 0.352(3) 0.25(2) Uiso 0.70(3) 1 d D U P B -1
C1_9 C 1.302(4) 0.478(4) 0.407(3) 0.21(2) Uiso 0.70(3) 1 d D U P B -1
C2_9 C 1.368(3) 0.461(3) 0.497(2) 0.139(13) Uiso 0.70(3) 1 d D U P B -1
H2A_9 H 1.315785 0.384981 0.491648 0.208 Uiso 0.70(3) 1 calc GR . P B -1
H2B_9 H 1.385484 0.515297 0.561722 0.208 Uiso 0.70(3) 1 calc GR . P B -1
H2C_9 H 1.446071 0.471186 0.498165 0.208 Uiso 0.70(3) 1 calc GR . P B -1


_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 3.3505(8) . ?
Bi1 I1 3.3819(8) 2_656 ?
Bi1 I3 3.1156(11) 2_656 ?
Bi1 I2 3.0990(10) . ?
Bi1 I5 2.8701(8) . ?
Bi1 I4 2.8939(9) . ?
I1 Ag1 3.0542(14) 2_656 ?
I1 Ag2 2.9153(13) . ?
I3 Ag1 2.8555(12) . ?
I3 Ag2 2.8634(12) . ?
I2 Ag1 2.8658(12) . ?
I2 Ag2 2.8512(12) . ?
P1 Ag1 2.434(3) . ?
P1 C1_1 1.833(10) . ?
P1 C1_2 1.817(9) . ?
P1 C1_3 1.844(9) . ?
P2 Ag2 2.442(3) . ?
P2 C1_4 1.822(11) . ?
P2 C1_5 1.760(16) . ?
P2 C1_6 1.95(2) . ?
P2 C1_7 1.75(2) . ?
P2 C1_8 1.879(17) . ?
C1_1 C2_1 1.377(10) . ?
C1_1 C6_1 1.389(10) . ?
C2_1 C3_1 1.382(11) . ?
C3_1 C4_1 1.377(11) . ?
C4_1 C5_1 1.380(11) . ?
C5_1 C6_1 1.380(10) . ?
C1_2 C2_2 1.383(10) . ?
C1_2 C6_2 1.395(10) . ?
C2_2 C3_2 1.378(10) . ?
C3_2 C4_2 1.375(10) . ?
C4_2 C5_2 1.379(10) . ?
C5_2 C6_2 1.382(10) . ?
C1_3 C2_3 1.372(10) . ?
C1_3 C6_3 1.398(9) . ?
C2_3 C3_3 1.399(10) . ?
C3_3 C4_3 1.369(10) . ?
C4_3 C5_3 1.391(10) . ?
C5_3 C6_3 1.382(10) . ?
C6_4 C1_4 1.393(11) . ?
C6_4 C5_4 1.381(11) . ?
C1_4 C2_4 1.371(10) . ?
C2_4 C3_4 1.382(11) . ?
C3_4 C4_4 1.372(11) . ?
C4_4 C5_4 1.380(11) . ?
C1_5 C2_5 1.383(13) . ?
C1_5 C6_5 1.378(12) . ?
C2_5 C3_5 1.396(12) . ?
C3_5 C4_5 1.376(12) . ?
C4_5 C5_5 1.372(12) . ?
C5_5 C6_5 1.378(12) . ?
C1_6 C2_6 1.383(14) . ?
C1_6 C6_6 1.381(13) . ?
C2_6 C3_6 1.379(13) . ?
C3_6 C4_6 1.379(13) . ?
C4_6 C5_6 1.390(13) . ?
C5_6 C6_6 1.381(13) . ?
C1_7 C2_7 1.388(14) . ?
C1_7 C6_7 1.392(13) . ?
C2_7 C3_7 1.392(13) . ?
C3_7 C4_7 1.398(13) . ?
C4_7 C5_7 1.379(13) . ?
C5_7 C6_7 1.389(13) . ?
C1_8 C2_8 1.380(13) . ?
C1_8 C6_8 1.394(12) . ?
C2_8 C3_8 1.387(13) . ?
C3_8 C4_8 1.381(13) . ?
C4_8 C5_8 1.386(13) . ?
C5_8 C6_8 1.394(12) . ?
N1_9 C1_9 1.146(10) . ?
C1_9 C2_9 1.455(10) . ?

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 I1 84.94(2) . 2_656 ?
I3 Bi1 I1 86.55(2) 2_656 . ?
I3 Bi1 I1 86.48(2) 2_656 2_656 ?
I2 Bi1 I1 85.15(2) . 2_656 ?
I2 Bi1 I1 87.49(2) . . ?
I2 Bi1 I3 170.12(2) . 2_656 ?
I5 Bi1 I1 174.01(2) . . ?
I5 Bi1 I1 89.14(2) . 2_656 ?
I5 Bi1 I3 94.02(3) . 2_656 ?
I5 Bi1 I2 91.09(3) . . ?
I5 Bi1 I4 94.07(3) . . ?
I4 Bi1 I1 91.82(2) . . ?
I4 Bi1 I1 176.27(3) . 2_656 ?
I4 Bi1 I3 95.18(3) . 2_656 ?
I4 Bi1 I2 92.88(3) . . ?
Bi1 I1 Bi1 95.06(2) . 2_656 ?
Ag1 I1 Bi1 85.05(3) 2_656 2_656 ?
Ag1 I1 Bi1 84.15(3) 2_656 . ?
Ag2 I1 Bi1 82.60(3) . . ?
Ag2 I1 Bi1 83.17(3) . 2_656 ?
Ag2 I1 Ag1 161.39(3) . 2_656 ?
Ag1 I3 Bi1 91.96(3) . 2_656 ?
Ag1 I3 Ag2 77.76(3) . . ?
Ag2 I3 Bi1 88.99(3) . 2_656 ?
Ag1 I2 Bi1 93.77(3) . . ?
Ag2 I2 Bi1 88.30(3) . . ?
Ag2 I2 Ag1 77.79(3) . . ?
C1_1 P1 Ag1 113.6(3) . . ?
C1_1 P1 C1_3 105.4(4) . . ?
C1_2 P1 Ag1 112.6(3) . . ?
C1_2 P1 C1_1 103.8(4) . . ?
C1_2 P1 C1_3 106.7(4) . . ?
C1_3 P1 Ag1 113.8(3) . . ?
C1_4 P2 Ag2 114.1(4) . . ?
C1_4 P2 C1_6 107.6(8) . . ?
C1_4 P2 C1_8 99.3(7) . . ?
C1_5 P2 Ag2 119.7(7) . . ?
C1_5 P2 C1_4 102.5(7) . . ?
C1_6 P2 Ag2 106.9(7) . . ?
C1_7 P2 Ag2 109.8(8) . . ?
C1_7 P2 C1_4 112.1(10) . . ?
C1_7 P2 C1_5 97.4(11) . . ?
C1_8 P2 Ag2 113.9(5) . . ?
C1_8 P2 C1_6 115.1(9) . . ?
I3 Ag1 I1 97.23(4) . 2_656 ?
I3 Ag1 I2 101.82(4) . . ?
I2 Ag1 I1 95.66(4) . 2_656 ?
P1 Ag1 I1 102.97(8) . 2_656 ?
P1 Ag1 I3 125.04(7) . . ?
P1 Ag1 I2 125.79(7) . . ?
I3 Ag2 I1 100.88(4) . . ?
I2 Ag2 I1 101.43(4) . . ?
I2 Ag2 I3 101.98(3) . . ?
P2 Ag2 I1 109.04(9) . . ?
P2 Ag2 I3 116.12(9) . . ?
P2 Ag2 I2 124.18(8) . . ?
C2_1 C1_1 P1 119.1(7) . . ?
C2_1 C1_1 C6_1 117.4(9) . . ?
C6_1 C1_1 P1 123.2(7) . . ?
C1_1 C2_1 C3_1 121.0(10) . . ?
C4_1 C3_1 C2_1 120.6(10) . . ?
C3_1 C4_1 C5_1 119.6(10) . . ?
C6_1 C5_1 C4_1 118.9(10) . . ?
C5_1 C6_1 C1_1 122.5(9) . . ?
C2_2 C1_2 P1 118.8(6) . . ?
C2_2 C1_2 C6_2 118.4(8) . . ?
C6_2 C1_2 P1 122.8(7) . . ?
C3_2 C2_2 C1_2 120.4(8) . . ?
C4_2 C3_2 C2_2 121.4(9) . . ?
C3_2 C4_2 C5_2 118.6(8) . . ?
C4_2 C5_2 C6_2 120.7(9) . . ?
C5_2 C6_2 C1_2 120.5(9) . . ?
C2_3 C1_3 P1 119.6(6) . . ?
C2_3 C1_3 C6_3 118.3(8) . . ?
C6_3 C1_3 P1 122.1(7) . . ?
C1_3 C2_3 C3_3 122.0(8) . . ?
C4_3 C3_3 C2_3 118.6(9) . . ?
C3_3 C4_3 C5_3 120.9(8) . . ?
C6_3 C5_3 C4_3 119.6(8) . . ?
C5_3 C6_3 C1_3 120.6(8) . . ?
C5_4 C6_4 C1_4 119.8(10) . . ?
C6_4 C1_4 P2 116.5(8) . . ?
C2_4 C1_4 P2 124.5(8) . . ?
C2_4 C1_4 C6_4 118.9(10) . . ?
C1_4 C2_4 C3_4 121.4(10) . . ?
C4_4 C3_4 C2_4 119.2(10) . . ?
C3_4 C4_4 C5_4 120.4(11) . . ?
C4_4 C5_4 C6_4 120.0(11) . . ?
C2_5 C1_5 P2 115.5(11) . . ?
C6_5 C1_5 P2 125.5(13) . . ?
C6_5 C1_5 C2_5 118.9(14) . . ?
C1_5 C2_5 C3_5 122.5(15) . . ?
C4_5 C3_5 C2_5 117.0(14) . . ?
C5_5 C4_5 C3_5 121.0(13) . . ?
C4_5 C5_5 C6_5 121.4(13) . . ?
C5_5 C6_5 C1_5 119.1(13) . . ?
C2_6 C1_6 P2 121.3(13) . . ?
C6_6 C1_6 P2 117.2(14) . . ?
C6_6 C1_6 C2_6 121.5(17) . . ?
C3_6 C2_6 C1_6 118.1(18) . . ?
C2_6 C3_6 C4_6 120.7(17) . . ?
C3_6 C4_6 C5_6 120.4(15) . . ?
C6_6 C5_6 C4_6 118.3(15) . . ?
C5_6 C6_6 C1_6 120.0(15) . . ?
C2_7 C1_7 P2 117.7(15) . . ?
C2_7 C1_7 C6_7 118.6(17) . . ?
C6_7 C1_7 P2 123.7(16) . . ?
C1_7 C2_7 C3_7 122.8(18) . . ?
C2_7 C3_7 C4_7 117.9(17) . . ?
C5_7 C4_7 C3_7 119.4(15) . . ?
C4_7 C5_7 C6_7 122.2(15) . . ?
C5_7 C6_7 C1_7 118.8(15) . . ?
C2_8 C1_8 P2 124.8(12) . . ?
C2_8 C1_8 C6_8 118.7(14) . . ?
C6_8 C1_8 P2 116.1(12) . . ?
C1_8 C2_8 C3_8 120.6(16) . . ?
C4_8 C3_8 C2_8 121.5(16) . . ?
C3_8 C4_8 C5_8 117.3(14) . . ?
C4_8 C5_8 C6_8 121.6(14) . . ?
C5_8 C6_8 C1_8 119.3(14) . . ?
N1_9 C1_9 C2_9 164(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_jmx020-1_pl_
_database_code_depnum_ccdc_archive 'CCDC 2102784'
loop_
_audit_author_name
_audit_author_address
'Jakob Moebs'
;Philipps University Marburg
Germany
;
_audit_update_record             
;
2021-10-08 deposited with the CCDC.	2021-10-21 downloaded from the CCDC.
;
_audit_creation_date             2021-10-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C27 H30 Cu1 N3 P1), Bi5.999 I21.999'
_chemical_formula_sum            'C108 H120 Bi6 Cu4 I22 N12 P4'
_chemical_formula_weight         6009.87
_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'
P P 0.1023 0.0942 '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      trigonal
_space_group_IT_number           147
_space_group_name_H-M_alt        'P -3'
_space_group_name_Hall           '-P 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   14.6948(7)
_cell_length_b                   14.6948(7)
_cell_length_c                   23.2365(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4345.4(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    21459
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.73
_cell_measurement_theta_min      1.48
_shelx_estimated_absorpt_T_max   0.417
_shelx_estimated_absorpt_T_min   0.173
_exptl_absorpt_coefficient_mu    10.512
_exptl_absorpt_correction_T_max  0.3830
_exptl_absorpt_correction_T_min  0.1476
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-Red32 1.65'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.297
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2692
_exptl_crystal_size_max          0.25687
_exptl_crystal_size_mid          0.17193
_exptl_crystal_size_min          0.10073
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            28417
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.855
_diffrn_reflns_theta_min         1.600
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'imaging plate area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  IPDS
_diffrn_measurement_method       'area detetor, ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'STOE C-Tech Mo tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4370
_reflns_number_total             6226
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.34.0.0 (STOE, 2019)'
_computing_data_collection       'STOE X-Area 1.88'
_computing_data_reduction        'X-Area Integrate 1.77.0.0 (STOE, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         1.533
_refine_diff_density_min         -1.858
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         6226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0321
_refine_ls_restrained_S_all      0.948
_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)+(0.0374P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0768
_refine_special_details          'Refined as a 2-component twin.,SQUEEZE'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9414(3)
 0.0586(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Others
 Fixed Sof: Bi2(0.6666) I4(0.8333) I3(0.6666)
4.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C7(H7), C6(H6), C8(H8), C14(H14), C13(H13), C15(H15), C16(H16)
4.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C2(H2A,H2B,H2C), C18(H18A,H18B,H18C), C4(H4A,H4B,H4C)
;
_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
Cu1 Cu 0.333333 0.666667 0.29867(5) 0.0335(3) Uani 1 3 d S T P . .
P1 P 0.333333 0.666667 0.20342(11) 0.0262(6) Uani 1 3 d S T P . .
N1 N 0.3677(5) 0.5692(5) 0.3462(2) 0.0438(15) Uani 1 1 d . . . . .
C9 C 0.2102(5) 0.3550(5) 0.1614(3) 0.0368(15) Uani 1 1 d . . . . .
H9 H 0.152671 0.289279 0.172888 0.044 Uiso 1 1 calc R U . . .
C10 C 0.2247(5) 0.4473(5) 0.1876(3) 0.0311(15) Uani 1 1 d . . . . .
C7 C 0.3620(5) 0.4539(5) 0.1020(2) 0.0313(15) Uani 1 1 d . . . . .
H7 H 0.409282 0.456721 0.073258 0.038 Uiso 1 1 calc R U . . .
C1 C 0.3866(6) 0.5330(6) 0.3825(3) 0.0422(18) Uani 1 1 d . . . . .
C5 C 0.3104(5) 0.5438(5) 0.1693(2) 0.0272(14) Uani 1 1 d . . . . .
C6 C 0.3767(5) 0.5459(5) 0.1273(2) 0.0300(14) Uani 1 1 d . . . . .
H6 H 0.433708 0.611487 0.115168 0.036 Uiso 1 1 calc R U . . .
C11 C 0.1488(5) 0.4376(5) 0.2332(3) 0.0405(17) Uani 1 1 d . . . . .
H11A H 0.088105 0.366185 0.232872 0.061 Uiso 1 1 calc R U . . .
H11B H 0.125145 0.488164 0.225731 0.061 Uiso 1 1 calc R U . . .
H11C H 0.183182 0.452071 0.270869 0.061 Uiso 1 1 calc R U . . .
C8 C 0.2780(6) 0.3575(5) 0.1189(3) 0.0357(16) Uani 1 1 d . . . . .
H8 H 0.267121 0.294253 0.101689 0.043 Uiso 1 1 calc R U . . .
C2 C 0.4100(8) 0.4820(8) 0.4295(3) 0.082(3) Uani 1 1 d . . . . .
H2A H 0.362706 0.405834 0.427425 0.124 Uiso 1 1 calc R U . . .
H2B H 0.400128 0.508264 0.466414 0.124 Uiso 1 1 calc R U . . .
H2C H 0.482976 0.497730 0.426354 0.124 Uiso 1 1 calc R U . . .
Cu2 Cu 0.666667 0.333333 0.19003(5) 0.0337(3) Uani 1 3 d S T P . .
P2 P 0.666667 0.333333 0.09386(11) 0.0293(6) Uani 1 3 d S T P . .
N2 N 0.5478(5) 0.3436(5) 0.2268(2) 0.0398(14) Uani 1 1 d . . . . .
C17 C 0.4506(5) 0.1871(5) 0.0786(2) 0.0299(14) Uani 1 1 d . . . . .
C14 C 0.4253(5) 0.3035(5) -0.0095(3) 0.0335(15) Uani 1 1 d . . . . .
H14 H 0.416528 0.343022 -0.039135 0.040 Uiso 1 1 calc R U . . .
C3 C 0.4844(6) 0.3588(5) 0.2436(3) 0.0370(16) Uani 1 1 d . . . . .
C13 C 0.5232(5) 0.3399(5) 0.0161(2) 0.0332(15) Uani 1 1 d . . . . .
H13 H 0.581242 0.404221 0.003355 0.040 Uiso 1 1 calc R U . . .
C15 C 0.3417(5) 0.2100(6) 0.0085(3) 0.0383(16) Uani 1 1 d . . . . .
H15 H 0.274743 0.184541 -0.008893 0.046 Uiso 1 1 calc R U . . .
C16 C 0.3546(5) 0.1522(5) 0.0521(2) 0.0339(15) Uani 1 1 d . . . . .
H16 H 0.296027 0.087458 0.063933 0.041 Uiso 1 1 calc R U . . .
C18 C 0.4595(5) 0.1220(5) 0.1257(3) 0.0352(16) Uani 1 1 d . . . . .
H18A H 0.464089 0.155327 0.163007 0.053 Uiso 1 1 calc R U . . .
H18B H 0.522678 0.116782 0.119727 0.053 Uiso 1 1 calc R U . . .
H18C H 0.397368 0.051538 0.125266 0.053 Uiso 1 1 calc R U . . .
C12 C 0.5377(5) 0.2832(5) 0.0605(2) 0.0291(14) Uani 1 1 d . . . . .
C4 C 0.4034(6) 0.3811(7) 0.2648(3) 0.058(2) Uani 1 1 d . . . . .
H4A H 0.430772 0.457109 0.264321 0.087 Uiso 1 1 calc R U . . .
H4B H 0.384060 0.354816 0.304281 0.087 Uiso 1 1 calc R U . . .
H4C H 0.341251 0.346208 0.240031 0.087 Uiso 1 1 calc R U . . .
Bi2 Bi 0.16480(3) 0.21107(3) 0.58108(2) 0.03861(11) Uani 0.6666 1 d . . P . .
Bi1 Bi 0.000000 0.000000 0.74417(2) 0.03096(11) Uani 1 3 d S T P . .
I4 I 0.34747(5) 0.23165(4) 0.50600(2) 0.04393(15) Uani 0.8333 1 d . . P . .
I1 I -0.19465(4) -0.08305(4) 0.80692(2) 0.04205(13) Uani 1 1 d . . . . .
I5 I 0.000000 0.000000 0.500000 0.0367(3) Uani 1 6 d S T P . .
I2 I 0.19753(4) 0.05397(4) 0.65108(2) 0.05010(14) Uani 1 1 d . . . . .
I3 I 0.29080(6) 0.38813(6) 0.65330(3) 0.0496(2) Uani 0.6666 1 d . . P . .


_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
Cu1 P1 2.213(3) . ?
Cu1 N1 2.061(6) 3_565 ?
Cu1 N1 2.061(6) 2_665 ?
Cu1 N1 2.061(6) . ?
P1 C5 1.842(6) 3_565 ?
P1 C5 1.842(6) 2_665 ?
P1 C5 1.842(6) . ?
N1 C1 1.103(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.403(9) . ?
C9 C8 1.389(9) . ?
C10 C5 1.411(8) . ?
C10 C11 1.493(8) . ?
C7 H7 0.9500 . ?
C7 C6 1.388(8) . ?
C7 C8 1.391(9) . ?
C1 C2 1.461(9) . ?
C5 C6 1.369(8) . ?
C6 H6 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C8 H8 0.9500 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
Cu2 P2 2.234(3) . ?
Cu2 N2 2.016(6) 2_655 ?
Cu2 N2 2.016(6) . ?
Cu2 N2 2.016(6) 3_665 ?
P2 C12 1.827(6) 2_655 ?
P2 C12 1.827(6) . ?
P2 C12 1.827(6) 3_665 ?
N2 C3 1.133(8) . ?
C17 C16 1.381(8) . ?
C17 C18 1.502(8) . ?
C17 C12 1.415(9) . ?
C14 H14 0.9500 . ?
C14 C13 1.392(9) . ?
C14 C15 1.373(9) . ?
C3 C4 1.468(10) . ?
C13 H13 0.9500 . ?
C13 C12 1.407(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.396(9) . ?
C16 H16 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
Bi2 I4 3.1736(7) 6_556 ?
Bi2 I4 3.0869(7) . ?
Bi2 I5 3.3946(4) . ?
Bi2 I2 3.0524(6) . ?
Bi2 I2 3.2826(7) 2 ?
Bi2 I3 2.8629(8) . ?
Bi1 I1 2.8821(5) 3 ?
Bi1 I1 2.8821(5) . ?
Bi1 I1 2.8822(5) 2 ?
Bi1 I2 3.3809(5) . ?
Bi1 I2 3.3810(5) 2 ?
Bi1 I2 3.3810(5) 3 ?

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
N1 Cu1 P1 122.42(15) 3_565 . ?
N1 Cu1 P1 122.42(15) 2_665 . ?
N1 Cu1 P1 122.42(15) . . ?
N1 Cu1 N1 93.9(2) 3_565 2_665 ?
N1 Cu1 N1 94.0(2) 3_565 . ?
N1 Cu1 N1 94.0(2) 2_665 . ?
C5 P1 Cu1 115.48(19) 3_565 . ?
C5 P1 Cu1 115.48(19) . . ?
C5 P1 Cu1 115.48(19) 2_665 . ?
C5 P1 C5 102.8(2) 2_665 . ?
C5 P1 C5 102.8(2) 3_565 2_665 ?
C5 P1 C5 102.8(2) 3_565 . ?
C1 N1 Cu1 162.3(6) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C8 C9 C10 121.5(6) . . ?
C9 C10 C5 118.0(5) . . ?
C9 C10 C11 118.1(6) . . ?
C5 C10 C11 123.9(6) . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 119.9(6) . . ?
C8 C7 H7 120.0 . . ?
N1 C1 C2 178.3(9) . . ?
C10 C5 P1 119.3(4) . . ?
C6 C5 P1 120.3(5) . . ?
C6 C5 C10 120.3(6) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 C7 121.1(6) . . ?
C5 C6 H6 119.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C8 C7 119.2(6) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 Cu2 P2 115.05(15) . . ?
N2 Cu2 P2 115.05(15) 3_665 . ?
N2 Cu2 P2 115.05(15) 2_655 . ?
N2 Cu2 N2 103.36(18) 3_665 . ?
N2 Cu2 N2 103.37(18) 2_655 . ?
N2 Cu2 N2 103.36(18) 2_655 3_665 ?
C12 P2 Cu2 115.13(19) . . ?
C12 P2 Cu2 115.13(19) 3_665 . ?
C12 P2 Cu2 115.13(19) 2_655 . ?
C12 P2 C12 103.3(2) 3_665 . ?
C12 P2 C12 103.3(2) 2_655 . ?
C12 P2 C12 103.3(2) 2_655 3_665 ?
C3 N2 Cu2 172.4(6) . . ?
C16 C17 C18 119.1(6) . . ?
C16 C17 C12 119.0(6) . . ?
C12 C17 C18 121.9(5) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C15 C14 C13 119.4(6) . . ?
N2 C3 C4 178.6(8) . . ?
C14 C13 H13 119.4 . . ?
C14 C13 C12 121.3(6) . . ?
C12 C13 H13 119.4 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.3(6) . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 121.5(6) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C12 P2 121.0(4) . . ?
C13 C12 P2 120.4(5) . . ?
C13 C12 C17 118.6(6) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
I4 Bi2 I4 92.208(11) . 6_556 ?
I4 Bi2 I5 87.935(14) . . ?
I4 Bi2 I5 86.547(15) 6_556 . ?
I4 Bi2 I2 169.08(2) . 2 ?
I4 Bi2 I2 90.555(17) 6_556 2 ?
I2 Bi2 I4 85.247(17) . . ?
I2 Bi2 I4 171.36(2) . 6_556 ?
I2 Bi2 I5 85.117(14) . . ?
I2 Bi2 I5 81.686(13) 2 . ?
I2 Bi2 I2 90.47(2) . 2 ?
I3 Bi2 I4 92.73(2) . 6_556 ?
I3 Bi2 I4 96.13(2) . . ?
I3 Bi2 I5 175.90(2) . . ?
I3 Bi2 I2 94.29(2) . 2 ?
I3 Bi2 I2 95.75(2) . . ?
I1 Bi1 I1 96.667(16) . 3 ?
I1 Bi1 I1 96.667(16) . 2 ?
I1 Bi1 I1 96.665(16) 3 2 ?
I1 Bi1 I2 95.456(14) 3 . ?
I1 Bi1 I2 95.457(14) 2 3 ?
I1 Bi1 I2 84.206(13) 3 2 ?
I1 Bi1 I2 84.204(13) 2 . ?
I1 Bi1 I2 95.457(14) . 2 ?
I1 Bi1 I2 84.204(13) . 3 ?
I1 Bi1 I2 167.656(16) 2 2 ?
I1 Bi1 I2 167.658(16) 3 3 ?
I1 Bi1 I2 167.656(17) . . ?
I2 Bi1 I2 83.456(15) 3 2 ?
I2 Bi1 I2 83.456(15) . 3 ?
I2 Bi1 I2 83.456(15) . 2 ?
Bi2 I4 Bi2 97.54(2) . 5_556 ?
Bi2 I5 Bi2 87.824(9) 2 6_556 ?
Bi2 I5 Bi2 87.824(9) 4_556 3 ?
Bi2 I5 Bi2 180.0 5_556 2 ?
Bi2 I5 Bi2 87.824(9) 5_556 3 ?
Bi2 I5 Bi2 92.177(9) 5_556 4_556 ?
Bi2 I5 Bi2 180.0 6_556 3 ?
Bi2 I5 Bi2 87.823(9) 2 4_556 ?
Bi2 I5 Bi2 87.824(9) . 6_556 ?
Bi2 I5 Bi2 87.824(9) 5_556 . ?
Bi2 I5 Bi2 92.176(9) 2 3 ?
Bi2 I5 Bi2 92.176(9) 2 . ?
Bi2 I5 Bi2 92.176(9) . 3 ?
Bi2 I5 Bi2 180.0 4_556 . ?
Bi2 I5 Bi2 92.176(9) 5_556 6_556 ?
Bi2 I5 Bi2 92.176(9) 4_556 6_556 ?
Bi2 I2 Bi2 101.02(2) . 3 ?
Bi2 I2 Bi1 90.333(15) 3 . ?
Bi2 I2 Bi1 94.411(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 C5 C10 49.5(5) . . . . ?
Cu1 P1 C5 C6 -129.6(4) . . . . ?
P1 C5 C6 C7 178.5(5) . . . . ?
C9 C10 C5 P1 -179.1(5) . . . . ?
C9 C10 C5 C6 -0.1(9) . . . . ?
C10 C9 C8 C7 -0.2(10) . . . . ?
C10 C5 C6 C7 -0.5(9) . . . . ?
C5 P1 C5 C10 176.1(5) 2_665 . . . ?
C5 P1 C5 C10 -77.2(6) 3_565 . . . ?
C5 P1 C5 C6 -2.9(6) 2_665 . . . ?
C5 P1 C5 C6 103.7(3) 3_565 . . . ?
C6 C7 C8 C9 -0.4(9) . . . . ?
C11 C10 C5 P1 0.8(8) . . . . ?
C11 C10 C5 C6 179.8(6) . . . . ?
C8 C9 C10 C5 0.4(9) . . . . ?
C8 C9 C10 C11 -179.5(6) . . . . ?
C8 C7 C6 C5 0.8(9) . . . . ?
Cu2 P2 C12 C17 -48.4(5) . . . . ?
Cu2 P2 C12 C13 131.5(4) . . . . ?
C14 C13 C12 P2 -179.4(5) . . . . ?
C14 C13 C12 C17 0.5(9) . . . . ?
C14 C15 C16 C17 0.4(10) . . . . ?
C13 C14 C15 C16 0.2(9) . . . . ?
C15 C14 C13 C12 -0.7(9) . . . . ?
C16 C17 C12 P2 180.0(5) . . . . ?
C16 C17 C12 C13 0.1(9) . . . . ?
C18 C17 C16 C15 179.4(6) . . . . ?
C18 C17 C12 P2 0.1(8) . . . . ?
C18 C17 C12 C13 -179.8(5) . . . . ?
C12 P2 C12 C17 78.0(6) 2_655 . . . ?
C12 P2 C12 C17 -174.7(5) 3_665 . . . ?
C12 P2 C12 C13 -102.1(4) 2_655 . . . ?
C12 P2 C12 C13 5.2(6) 3_665 . . . ?
C12 C17 C16 C15 -0.5(9) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 37 electrons were 
found in a volume of 406Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
1[CH3CN], 0.75[CH3CN] per Formula Unit 
which account for 38 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 142 21 '1 MeCN'
2 0.333 0.667 0.579 132 8 '0.375 MeCN'
3 0.667 0.333 0.421 132 8 '0.375 MeCN'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9414(3)
2 0.0586(3)

####################################################################### 
# 
# 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 
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data_jmx024-2_2_tw
_database_code_depnum_ccdc_archive 'CCDC 2102777'
loop_
_audit_author_name
_audit_author_address
'Jakob Moebs'
;Philipps University Marburg
Germany
;
_audit_update_record             
;
2021-10-08 deposited with the CCDC.	2021-10-21 downloaded from the CCDC.
;
_audit_creation_date             2021-01-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Bi3 I11, 2(C21 H22 O P), 3(C21 H21 O P), H2 O'
_chemical_formula_sum            'C105 H109 Bi3 I11 O6 P5'
_chemical_formula_weight         3644.61
_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'
I I -0.4742 1.8119 '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'
P P 0.1023 0.0942 '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                   14.3764(3)
_cell_length_b                   14.5247(3)
_cell_length_c                   28.6661(6)
_cell_angle_alpha                75.574(2)
_cell_angle_beta                 85.461(2)
_cell_angle_gamma                86.580(2)
_cell_volume                     5774.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    93885
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.23
_cell_measurement_theta_min      1.42
_shelx_estimated_absorpt_T_max   0.653
_shelx_estimated_absorpt_T_min   0.194
_exptl_absorpt_coefficient_mu    7.619
_exptl_absorpt_correction_T_max  0.7750
_exptl_absorpt_correction_T_min  0.2849
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-Red32 1.65'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.096
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3388
_exptl_crystal_size_max          0.31965
_exptl_crystal_size_mid          0.0636
_exptl_crystal_size_min          0.06105
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            24339
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.817
_diffrn_reflns_theta_min         1.422
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'imaging plate area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'area detetor, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'STOE C-Tech Mo tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18844
_reflns_number_total             24339
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.34.0.0 (STOE, 2019)'
_computing_data_collection       'STOE X-Area 1.88'
_computing_data_reduction        'X-Area Integrate 1.77.0.0 (STOE, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         3.162
_refine_diff_density_min         -3.690
_refine_diff_density_rms         0.360
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1255
_refine_ls_number_reflns         24339
_refine_ls_number_restraints     11198
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0630
_refine_ls_restrained_S_all      0.916
_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)+(0.0340P)²+346.4372P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1769
_refine_ls_wR_factor_ref         0.1911
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H4(0.044) H2(0.035) H6B(0.042) H6C(0.042) H6A(0.06) H7A(0.055)
 H4A(0.06) H5A(0.059) H1AA(0.096) H1AB(0.096) H1AC(0.096) H1A(0.036) H1B(0.036)
 H1C(0.036) H3(0.037) H4(0.037) H5(0.036) H6(0.031) H1A(0.054) H1B(0.054)
 H1C(0.054) H4(0.034) H5(0.049) H6(0.053) H7(0.051) H1A(0.051) H1B(0.051)
 H1C(0.051) H3(0.038) H4(0.036) H5(0.036) H6(0.03) H1A(0.047) H1B(0.047)
 H1C(0.047) H4(0.033) H5(0.047) H6(0.043) H7(0.037) H1A(0.037) H1B(0.037)
 H1C(0.037) H3(0.033) H4(0.044) H5(0.041) H6(0.03) H1A(0.067) H1B(0.067)
 H1C(0.067) H3(0.051) H4(0.054) H5(0.054) H6(0.037) H1A(0.041) H1B(0.041)
 H1C(0.041) H3(0.033) H4(0.035) H5(0.032) H6(0.024) H1A(0.046) H1B(0.046)
 H1C(0.046) H4(0.031) H5(0.04) H6(0.037) H7(0.033) H1A(0.044) H1B(0.044)
 H1C(0.044) H3(0.033) H4(0.039) H5(0.038) H6(0.033) H1A(0.049) H1B(0.049)
 H1C(0.049) H4(0.033) H5(0.041) H6(0.044) H7(0.04) H1A(0.055) H1B(0.055)
 H1C(0.055) H4(0.033) H5(0.037) H6(0.037) H7(0.039) H1A(0.051) H1B(0.051)
 H1C(0.051) H3(0.038) H4(0.046) H5(0.039) H6(0.033) H1A(0.08) H1B(0.08)
 H1C(0.08) H3(0.047) H4(0.045) H5(0.047) H6(0.039) H1A(0.057) H1B(0.057)
 H1C(0.057) H4(0.036) H5(0.048) H6(0.045) H7(0.047) H1A(0.182) H1B(0.182)
 H1C(0.182) H4(0.049) H5(0.058) H6(0.055) H7(0.055)
 Fixed X: H4(0.690371) H2(0.858807) H6B(0.717956) H6C(0.707542) H6A(0.647994)
 H7A(0.765652) H4A(0.4552) H5A(0.492037) H1AA(0.773731) H1AB(0.745546)
 H1AC(0.818378) H1A(0.643269) H1B(0.671228) H1C(0.725119) H3(0.500693)
 H4(0.389581) H5(0.412565) H6(0.550637) H1A(0.894449) H1B(0.982115)
 H1C(0.881495) H4(0.731208) H5(0.847577) H6(0.994517) H7(1.021547)
 H1A(0.555312) H1B(0.559986) H1C(0.61329) H3(0.664639) H4(0.796959)
 H5(0.894545) H6(0.85974) H1A(0.725087) H1B(0.810753) H1C(0.828825)
 H4(0.718152) H5(0.748341) H6(0.781316) H7(0.800797) H1A(0.449155)
 H1B(0.520638) H1C(0.549256) H3(0.441374) H4(0.490067) H5(0.645044)
 H6(0.740108) H1A(0.759976) H1B(0.697198) H1C(0.714298) H3(0.920046)
 H4(1.05567) H5(1.048803) H6(0.903844) H1A(0.893097) H1B(0.923419)
 H1C(0.929635) H3(1.076354) H4(1.232293) H5(1.281931) H6(1.180996)
 H1A(1.033573) H1B(1.027512) H1C(0.944598) H4(1.101442) H5(1.191504)
 H6(1.193321) H7(1.105502) H1A(0.826251) H1B(0.820014) H1C(0.902414)
 H3(0.87285) H4(0.970803) H5(1.070926) H6(1.0814) H1A(0.700228) H1B(0.65936)
 H1C(0.591838) H4(0.67584) H5(0.727886) H6(0.752092) H7(0.715722) H1A(0.811421)
 H1B(0.861949) H1C(0.818001) H4(0.490835) H5(0.490866) H6(0.633794)
 H7(0.774886) H1A(0.457375) H1B(0.545155) H1C(0.542756) H3(0.331123)
 H4(0.252911) H5(0.33142) H6(0.490498) H1A(0.566024) H1B(0.46836) H1C(0.470176)
 H3(0.460575) H4(0.44611) H5(0.488912) H6(0.538632) H1A(0.60293) H1B(0.564165)
 H1C(0.60716) H4(0.36602) H5(0.234254) H6(0.253877) H7(0.403185) H1A(0.774981)
 H1B(0.731358) H1C(0.829602) H4(0.50608) H5(0.591987) H6(0.754957) H7(0.833462)
 Fixed Y: H4(0.674779) H2(0.821519) H6B(0.774661) H6C(0.822777) H6A(1.21558)
 H7A(1.097409) H4A(1.040641) H5A(1.176654) H1AA(0.936843) H1AB(0.872197)
 H1AC(0.954234) H1A(0.986517) H1B(1.013341) H1C(0.926825) H3(0.917521)
 H4(0.812628) H5(0.728631) H6(0.743859) H1A(0.741362) H1B(0.797304)
 H1C(0.850594) H4(0.764835) H5(0.6787) H6(0.648023) H7(0.695975) H1A(1.045823)
 H1B(0.951284) H1C(0.953227) H3(1.162274) H4(1.219835) H5(1.117273)
 H6(0.956417) H1A(0.304824) H1B(0.247926) H1C(0.341261) H4(0.587491)
 H5(0.515564) H6(0.351891) H7(0.263013) H1A(0.463767) H1B(0.548141)
 H1C(0.446847) H3(0.374046) H4(0.331923) H5(0.359655) H6(0.447468) H1A(0.72373)
 H1B(0.683866) H1C(0.622366) H3(0.669518) H4(0.596747) H5(0.50673) H6(0.487842)
 H1A(0.902957) H1B(0.79894) H1C(0.888977) H3(0.941857) H4(0.959725)
 H5(0.922099) H6(0.849275) H1A(0.974659) H1B(0.987329) H1C(0.939303)
 H4(0.641322) H5(0.615978) H6(0.732734) H7(0.875871) H1A(0.576223)
 H1B(0.685939) H1C(0.647152) H3(0.476822) H4(0.430498) H5(0.539083)
 H6(0.690416) H1A(0.528272) H1B(0.429812) H1C(0.509133) H4(0.483997)
 H5(0.325091) H6(0.235598) H7(0.305274) H1A(0.69078) H1B(0.677181)
 H1C(0.588104) H4(0.66647) H5(0.730797) H6(0.764707) H7(0.730048) H1A(0.852338)
 H1B(0.802879) H1C(0.806664) H3(0.76184) H4(0.620915) H5(0.476746) H6(0.475662)
 H1A(0.672282) H1B(0.729258) H1C(0.619328) H3(0.579871) H4(0.6214) H5(0.774765)
 H6(0.881625) H1A(1.060016) H1B(1.084443) H1C(0.980195) H4(0.86354)
 H5(0.932891) H6(1.045056) H7(1.089337) H1A(0.8966) H1B(0.82798) H1C(0.874361)
 H4(1.05612) H5(1.176402) H6(1.162778) H7(1.045442)
 Fixed Z: H4(0.890648) H2(0.58773) H6B(0.576884) H6C(0.611612) H6A(0.737877)
 H7A(0.734136) H4A(0.715205) H5A(0.738266) H1AA(0.673697) H1AB(0.726274)
 H1AC(0.720027) H1A(1.043184) H1B(0.986412) H1C(1.021329) H3(1.061518)
 H4(1.053836) H5(0.993867) H6(0.944041) H1A(0.875479) H1B(0.883449)
 H1C(0.87738) H4(1.031824) H5(1.079823) H6(1.043336) H7(0.959628) H1A(0.842496)
 H1B(0.885357) H1C(0.833971) H3(0.835387) H4(0.858591) H5(0.912162)
 H6(0.941138) H1A(0.930615) H1B(0.958929) H1C(0.916379) H4(0.991801)
 H5(1.071729) H6(1.095218) H7(1.037347) H1A(0.951292) H1B(0.939476)
 H1C(0.973489) H3(0.897198) H4(0.82584) H5(0.793197) H6(0.827013) H1A(0.772922)
 H1B(0.821654) H1C(0.782325) H3(0.764596) H4(0.798717) H5(0.87912) H6(0.923246)
 H1A(0.507704) H1B(0.501042) H1C(0.455614) H3(0.430969) H4(0.443582)
 H5(0.521896) H6(0.586882) H1A(0.625571) H1B(0.679623) H1C(0.66137)
 H4(0.652069) H5(0.71838) H6(0.762131) H7(0.737031) H1A(0.677428) H1B(0.648921)
 H1C(0.684046) H3(0.628606) H4(0.569672) H5(0.519033) H6(0.532516)
 H1A(0.650812) H1B(0.681688) H1C(0.650465) H4(0.491268) H5(0.504527)
 H6(0.583333) H7(0.648318) H1A(0.506957) H1B(0.457192) H1C(0.495553)
 H4(0.481085) H5(0.39706) H6(0.35245) H7(0.389435) H1A(0.550418) H1B(0.526912)
 H1C(0.582314) H3(0.590838) H4(0.610004) H5(0.607371) H6(0.584665)
 H1A(0.677579) H1B(0.666271) H1C(0.694566) H3(0.779772) H4(0.854023)
 H5(0.856351) H6(0.78509) H1A(0.608267) H1B(0.55557) H1C(0.578365) H4(0.700786)
 H5(0.659673) H6(0.585805) H7(0.553575) H1A(0.652777) H1B(0.701202)
 H1C(0.70113) H4(0.721446) H5(0.736801) H6(0.734515) H7(0.700651)
;
_atom_sites_solution_hydrogens   mixed
_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 1.01401(4) 0.24090(4) 0.72912(2) 0.02273(13) Uani 1 1 d . . . . .
Bi2 Bi 1.15142(4) 0.04637(4) 0.84238(2) 0.02398(13) Uani 1 1 d . . . . .
Bi3 Bi 1.25495(4) 0.32137(4) 0.77493(2) 0.02550(14) Uani 1 1 d . . . . .
I2 I 1.05408(7) 0.26339(7) 0.83588(4) 0.0235(2) Uani 1 1 d . . . . .
I4 I 1.12408(7) 0.41981(7) 0.68953(4) 0.0279(2) Uani 1 1 d . . . . .
I1 I 1.22298(7) 0.13834(7) 0.72879(4) 0.0273(2) Uani 1 1 d . . . . .
I8 I 0.97420(8) 0.21462(7) 0.63579(4) 0.0281(2) Uani 1 1 d . . . . .
I11 I 1.25827(8) 0.47681(8) 0.82123(4) 0.0309(2) Uani 1 1 d . . . . .
I9 I 0.83875(7) 0.34213(8) 0.74285(4) 0.0304(2) Uani 1 1 d . . . . .
I3 I 0.97402(8) 0.02654(7) 0.79346(4) 0.0295(2) Uani 1 1 d . . . . .
I7 I 1.09020(8) -0.02280(9) 0.94281(4) 0.0345(3) Uani 1 1 d . . . . .
I5 I 1.33378(8) 0.16464(9) 0.85528(4) 0.0370(3) Uani 1 1 d . . . . .
I6 I 1.24713(10) -0.12969(8) 0.83487(5) 0.0415(3) Uani 1 1 d . . . . .
I10 I 1.42791(9) 0.37355(12) 0.71945(4) 0.0490(4) Uani 1 1 d . . . . .
P4 P 0.7182(3) 0.5375(3) 0.90577(15) 0.0217(8) Uani 1 1 d . . . . .
P1 P 0.6274(3) 0.6142(3) 0.54975(14) 0.0198(7) Uani 1 1 d . . . . .
P2 P 0.9928(3) 0.7915(3) 0.59842(14) 0.0188(7) Uani 1 1 d . . . . .
P5 P 0.7120(3) 0.8436(3) 0.93289(14) 0.0216(8) Uani 1 1 d . . . . .
P3 P 0.5624(3) 0.8861(3) 0.68556(16) 0.0259(8) Uani 1 1 d D . . . .
O4 O 0.6657(8) 0.6283(8) 0.9103(4) 0.029(2) Uani 1 1 d . . . . .
H4 H 0.690371 0.674779 0.890648 0.044 Uiso 1 1 calc R . . . .
O5 O 0.6938(8) 0.7971(8) 0.8920(4) 0.026(2) Uani 1 1 d . . . . .
O3 O 0.6351(9) 0.8431(10) 0.6556(5) 0.045(3) Uani 1 1 d . . . . .
O1 O 0.6854(8) 0.6691(9) 0.5732(4) 0.031(3) Uani 1 1 d . . . . .
O2 O 0.8976(7) 0.8442(7) 0.6018(4) 0.023(2) Uani 1 1 d . . . . .
H2 H 0.858807 0.821519 0.587730 0.035 Uiso 1 1 calc R . . . .
O6 O 0.7353(8) 0.8242(8) 0.5841(4) 0.028(2) Uani 1 1 d . . . . .
H6B H 0.717956 0.774661 0.576884 0.042 Uiso 1 1 d DG . . . .
H6C H 0.707542 0.822777 0.611612 0.042 Uiso 1 1 d DG . . . .
C6A C 0.6332(18) 1.156(2) 0.7329(16) 0.050(7) Uani 0.56(3) 1 d D U P A 2
H6A H 0.647994 1.215580 0.737877 0.060 Uiso 0.56(3) 1 calc R . P A 2
C7A C 0.7033(17) 1.088(2) 0.7279(16) 0.045(7) Uani 0.56(3) 1 d D U P A 2
H7A H 0.765652 1.097409 0.734136 0.055 Uiso 0.56(3) 1 calc R . P A 2
C2A C 0.6821(15) 1.0065(18) 0.7137(13) 0.042(7) Uani 0.56(3) 1 d D U P A 2
C3A C 0.5909(15) 0.9930(19) 0.7043(14) 0.035(7) Uani 0.56(3) 1 d D U P A 2
C4A C 0.5186(16) 1.054(2) 0.7165(15) 0.050(7) Uani 0.56(3) 1 d D U P A 2
H4A H 0.455200 1.040641 0.715205 0.060 Uiso 0.56(3) 1 calc R . P A 2
C5A C 0.5409(17) 1.135(2) 0.7303(14) 0.049(7) Uani 0.56(3) 1 d D U P A 2
H5A H 0.492037 1.176654 0.738266 0.059 Uiso 0.56(3) 1 calc R . P A 2
C1A C 0.762(2) 0.936(3) 0.7079(19) 0.064(13) Uani 0.56(3) 1 d D U P A 2
H1AA H 0.773731 0.936843 0.673697 0.096 Uiso 0.56(3) 1 calc GR . P A 2
H1AB H 0.745546 0.872197 0.726274 0.096 Uiso 0.56(3) 1 calc GR . P A 2
H1AC H 0.818378 0.954234 0.720027 0.096 Uiso 0.56(3) 1 calc GR . P A 2
C1_1 C 0.6646(9) 0.9610(9) 1.0154(5) 0.024(3) Uani 1 1 d D U . . .
H1A_1 H 0.643269 0.986517 1.043184 0.036 Uiso 1 1 calc GR . . . .
H1B_1 H 0.671228 1.013341 0.986412 0.036 Uiso 1 1 calc GR . . . .
H1C_1 H 0.725119 0.926825 1.021329 0.036 Uiso 1 1 calc GR . . . .
C2_1 C 0.5937(8) 0.8930(7) 1.0082(4) 0.026(3) Uani 1 1 d D U . . .
C3_1 C 0.5114(9) 0.8821(10) 1.0377(5) 0.031(3) Uani 1 1 d D U . . .
H3_1 H 0.500693 0.917521 1.061518 0.037 Uiso 1 1 calc R . . . .
C4_1 C 0.4448(9) 0.8203(10) 1.0330(5) 0.031(3) Uani 1 1 d D U . . .
H4_1 H 0.389581 0.812628 1.053836 0.037 Uiso 1 1 calc R . . . .
C5_1 C 0.4589(9) 0.7697(11) 0.9977(5) 0.030(3) Uani 1 1 d D U . . .
H5_1 H 0.412565 0.728631 0.993867 0.036 Uiso 1 1 calc R . . . .
C6_1 C 0.5407(8) 0.7791(10) 0.9680(5) 0.025(3) Uani 1 1 d D U . . .
H6_1 H 0.550637 0.743859 0.944041 0.031 Uiso 1 1 calc R . . . .
C7_1 C 0.6083(8) 0.8401(9) 0.9732(5) 0.023(3) Uani 1 1 d D U . . .
C1_2 C 0.9148(11) 0.7899(11) 0.8904(5) 0.036(4) Uani 1 1 d D U . . .
H1A_2 H 0.894449 0.741362 0.875479 0.054 Uiso 1 1 calc GR . . . .
H1B_2 H 0.982115 0.797304 0.883449 0.054 Uiso 1 1 calc GR . . . .
H1C_2 H 0.881495 0.850594 0.877380 0.054 Uiso 1 1 calc GR . . . .
C2_2 C 0.8933(8) 0.7592(8) 0.9451(4) 0.033(3) Uani 1 1 d D U . . .
C3_2 C 0.8074(9) 0.7788(10) 0.9672(4) 0.027(3) Uani 1 1 d D U . . .
C4_2 C 0.7901(9) 0.7501(10) 1.0173(4) 0.028(3) Uani 1 1 d D U . . .
H4_2 H 0.731208 0.764835 1.031824 0.034 Uiso 1 1 calc R . . . .
C5_2 C 0.8594(10) 0.6998(12) 1.0458(5) 0.041(4) Uani 1 1 d D U . . .
H5_2 H 0.847577 0.678700 1.079823 0.049 Uiso 1 1 calc R . . . .
C6_2 C 0.9463(10) 0.6808(13) 1.0241(5) 0.044(4) Uani 1 1 d D U . . .
H6_2 H 0.994517 0.648023 1.043336 0.053 Uiso 1 1 calc R . . . .
C7_2 C 0.9624(10) 0.7099(13) 0.9741(5) 0.043(4) Uani 1 1 d D U . . .
H7_2 H 1.021547 0.695975 0.959628 0.051 Uiso 1 1 calc R . . . .
C1_3 C 0.5948(10) 0.9908(11) 0.8575(6) 0.034(4) Uani 1 1 d D U . . .
H1A_3 H 0.555312 1.045823 0.842496 0.051 Uiso 1 1 calc GR . . . .
H1B_3 H 0.559986 0.951284 0.885357 0.051 Uiso 1 1 calc GR . . . .
H1C_3 H 0.613290 0.953227 0.833971 0.051 Uiso 1 1 calc GR . . . .
C2_3 C 0.6817(8) 1.0249(8) 0.8741(4) 0.025(3) Uani 1 1 d D U . . .
C3_3 C 0.7041(10) 1.1202(8) 0.8569(5) 0.032(3) Uani 1 1 d D U . . .
H3_3 H 0.664639 1.162274 0.835387 0.038 Uiso 1 1 calc R . . . .
C4_3 C 0.7828(10) 1.1548(9) 0.8707(5) 0.030(3) Uani 1 1 d D U . . .
H4_3 H 0.796959 1.219835 0.858591 0.036 Uiso 1 1 calc R . . . .
C5_3 C 0.8408(10) 1.0939(8) 0.9024(5) 0.030(3) Uani 1 1 d D U . . .
H5_3 H 0.894545 1.117273 0.912162 0.036 Uiso 1 1 calc R . . . .
C6_3 C 0.8196(9) 0.9984(8) 0.9199(5) 0.025(3) Uani 1 1 d D U . . .
H6_3 H 0.859740 0.956417 0.941138 0.030 Uiso 1 1 calc R . . . .
C7_3 C 0.7401(8) 0.9643(9) 0.9064(5) 0.022(3) Uani 1 1 d D U . . .
C1_4 C 0.7853(11) 0.3111(10) 0.9431(5) 0.031(3) Uani 1 1 d D U . . .
H1A_4 H 0.725087 0.304824 0.930615 0.047 Uiso 1 1 calc GR . . . .
H1B_4 H 0.810753 0.247926 0.958929 0.047 Uiso 1 1 calc GR . . . .
H1C_4 H 0.828825 0.341261 0.916379 0.047 Uiso 1 1 calc GR . . . .
C2_4 C 0.7716(7) 0.3722(8) 0.9795(4) 0.026(3) Uani 1 1 d D U . . .
C3_4 C 0.7452(10) 0.4688(8) 0.9661(5) 0.024(3) Uani 1 1 d D U . . .
C4_4 C 0.7358(11) 0.5217(9) 1.0009(5) 0.027(3) Uani 1 1 d D U . . .
H4_4 H 0.718152 0.587491 0.991801 0.033 Uiso 1 1 calc R . . . .
C5_4 C 0.7521(13) 0.4787(10) 1.0485(5) 0.039(4) Uani 1 1 d D U . . .
H5_4 H 0.748341 0.515564 1.071729 0.047 Uiso 1 1 calc R . . . .
C6_4 C 0.7738(12) 0.3820(10) 1.0622(5) 0.036(3) Uani 1 1 d D U . . .
H6_4 H 0.781316 0.351891 1.095218 0.043 Uiso 1 1 calc R . . . .
C7_4 C 0.7845(11) 0.3291(9) 1.0279(4) 0.031(3) Uani 1 1 d D U . . .
H7_4 H 0.800797 0.263013 1.037347 0.037 Uiso 1 1 calc R . . . .
C1_5 C 0.5151(10) 0.4792(10) 0.9453(5) 0.025(3) Uani 1 1 d D U . . .
H1A_5 H 0.449155 0.463767 0.951292 0.037 Uiso 1 1 calc GR . . . .
H1B_5 H 0.520638 0.548141 0.939476 0.037 Uiso 1 1 calc GR . . . .
H1C_5 H 0.549256 0.446847 0.973489 0.037 Uiso 1 1 calc GR . . . .
C2_5 C 0.5561(7) 0.4465(8) 0.9013(4) 0.024(3) Uani 1 1 d D U . . .
C3_5 C 0.5008(9) 0.3920(10) 0.8818(4) 0.027(3) Uani 1 1 d D U . . .
H3_5 H 0.441374 0.374046 0.897198 0.033 Uiso 1 1 calc R . . . .
C4_5 C 0.5307(10) 0.3638(13) 0.8406(5) 0.037(4) Uani 1 1 d D U . . .
H4_5 H 0.490067 0.331923 0.825840 0.044 Uiso 1 1 calc R . . . .
C5_5 C 0.6221(9) 0.3825(12) 0.8204(6) 0.034(4) Uani 1 1 d D U . . .
H5_5 H 0.645044 0.359655 0.793197 0.041 Uiso 1 1 calc R . . . .
C6_5 C 0.6784(9) 0.4345(10) 0.8406(5) 0.025(3) Uani 1 1 d D U . . .
H6_5 H 0.740108 0.447468 0.827013 0.030 Uiso 1 1 calc R . . . .
C7_5 C 0.6450(8) 0.4680(10) 0.8806(4) 0.021(3) Uani 1 1 d D U . . .
C1_6 C 0.7424(10) 0.6664(13) 0.7976(6) 0.045(5) Uani 1 1 d D U . . .
H1A_6 H 0.759976 0.723730 0.772922 0.067 Uiso 1 1 calc GR . . . .
H1B_6 H 0.697198 0.683866 0.821654 0.067 Uiso 1 1 calc GR . . . .
H1C_6 H 0.714298 0.622366 0.782325 0.067 Uiso 1 1 calc GR . . . .
C2_6 C 0.8290(8) 0.6185(9) 0.8221(5) 0.036(4) Uani 1 1 d D U . . .
C3_6 C 0.9162(9) 0.6310(12) 0.7967(6) 0.042(4) Uani 1 1 d D U . . .
H3_6 H 0.920046 0.669518 0.764596 0.051 Uiso 1 1 calc R . . . .
C4_6 C 0.9975(10) 0.5888(14) 0.8171(5) 0.045(4) Uani 1 1 d D U . . .
H4_6 H 1.055670 0.596747 0.798717 0.054 Uiso 1 1 calc R . . . .
C5_6 C 0.9935(9) 0.5348(13) 0.8645(6) 0.045(4) Uani 1 1 d D U . . .
H5_6 H 1.048803 0.506730 0.879120 0.054 Uiso 1 1 calc R . . . .
C6_6 C 0.9069(8) 0.5225(11) 0.8904(5) 0.031(3) Uani 1 1 d D U . . .
H6_6 H 0.903844 0.487842 0.923246 0.037 Uiso 1 1 calc R . . . .
C7_6 C 0.8250(9) 0.5600(10) 0.8689(4) 0.026(3) Uani 1 1 d D U . . .
C1_7 C 0.9368(9) 0.8666(10) 0.4904(6) 0.027(3) Uani 1 1 d D U . . .
H1A_7 H 0.893097 0.902957 0.507704 0.041 Uiso 1 1 calc GR . . . .
H1B_7 H 0.923419 0.798940 0.501042 0.041 Uiso 1 1 calc GR . . . .
H1C_7 H 0.929635 0.888977 0.455614 0.041 Uiso 1 1 calc GR . . . .
C2_7 C 1.0361(7) 0.8806(7) 0.5009(4) 0.022(3) Uani 1 1 d D U . . .
C3_7 C 1.0975(8) 0.9220(10) 0.4626(5) 0.027(3) Uani 1 1 d D U . . .
H3_7 H 1.076354 0.941857 0.430969 0.033 Uiso 1 1 calc R . . . .
C4_7 C 1.1899(9) 0.9345(11) 0.4702(5) 0.029(3) Uani 1 1 d D U . . .
H4_7 H 1.232293 0.959725 0.443582 0.035 Uiso 1 1 calc R . . . .
C5_7 C 1.2199(9) 0.9102(10) 0.5165(4) 0.026(3) Uani 1 1 d D U . . .
H5_7 H 1.281931 0.922099 0.521896 0.032 Uiso 1 1 calc R . . . .
C6_7 C 1.1595(8) 0.8683(9) 0.5553(4) 0.020(3) Uani 1 1 d D U . . .
H6_7 H 1.180996 0.849275 0.586882 0.024 Uiso 1 1 calc R . . . .
C7_7 C 1.0667(8) 0.8543(10) 0.5477(4) 0.020(3) Uani 1 1 d D U . . .
C1_8 C 1.0123(11) 0.9462(9) 0.6591(5) 0.031(4) Uani 1 1 d D U . . .
H1A_8 H 1.033573 0.974659 0.625571 0.046 Uiso 1 1 calc GR . . . .
H1B_8 H 1.027512 0.987329 0.679623 0.046 Uiso 1 1 calc GR . . . .
H1C_8 H 0.944598 0.939303 0.661370 0.046 Uiso 1 1 calc GR . . . .
C2_8 C 1.0607(7) 0.8492(8) 0.6759(4) 0.023(3) Uani 1 1 d D U . . .
C3_8 C 1.0578(9) 0.7775(8) 0.6512(5) 0.022(3) Uani 1 1 d D U . . .
C4_8 C 1.1049(10) 0.6906(9) 0.6682(5) 0.026(3) Uani 1 1 d D U . . .
H4_8 H 1.101442 0.641322 0.652069 0.031 Uiso 1 1 calc R . . . .
C5_8 C 1.1569(11) 0.6745(10) 0.7084(5) 0.033(3) Uani 1 1 d D U . . .
H5_8 H 1.191504 0.615978 0.718380 0.040 Uiso 1 1 calc R . . . .
C6_8 C 1.1585(11) 0.7437(9) 0.7343(5) 0.031(3) Uani 1 1 d D U . . .
H6_8 H 1.193321 0.732734 0.762131 0.037 Uiso 1 1 calc R . . . .
C7_8 C 1.1079(10) 0.8297(9) 0.7185(5) 0.028(3) Uani 1 1 d D U . . .
H7_8 H 1.105502 0.875871 0.737031 0.033 Uiso 1 1 calc R . . . .
C1_9 C 0.8626(10) 0.6315(11) 0.6611(5) 0.029(3) Uani 1 1 d D U . . .
H1A_9 H 0.826251 0.576223 0.677428 0.044 Uiso 1 1 calc GR . . . .
H1B_9 H 0.820014 0.685939 0.648921 0.044 Uiso 1 1 calc GR . . . .
H1C_9 H 0.902414 0.647152 0.684046 0.044 Uiso 1 1 calc GR . . . .
C2_9 C 0.9231(8) 0.6086(8) 0.6193(4) 0.024(3) Uani 1 1 d D U . . .
C3_9 C 0.9169(10) 0.5197(8) 0.6099(5) 0.028(3) Uani 1 1 d D U . . .
H3_9 H 0.872850 0.476822 0.628606 0.033 Uiso 1 1 calc R . . . .
C4_9 C 0.9733(11) 0.4929(10) 0.5741(5) 0.032(3) Uani 1 1 d D U . . .
H4_9 H 0.970803 0.430498 0.569672 0.039 Uiso 1 1 calc R . . . .
C5_9 C 1.0338(11) 0.5567(9) 0.5446(5) 0.031(3) Uani 1 1 d D U . . .
H5_9 H 1.070926 0.539083 0.519033 0.038 Uiso 1 1 calc R . . . .
C6_9 C 1.0398(10) 0.6465(9) 0.5526(5) 0.027(3) Uani 1 1 d D U . . .
H6_9 H 1.081400 0.690416 0.532516 0.033 Uiso 1 1 calc R . . . .
C7_9 C 0.9849(9) 0.6726(9) 0.5901(5) 0.024(3) Uani 1 1 d D U . . .
C1_10 C 0.6551(11) 0.4798(11) 0.6517(5) 0.033(3) Uani 1 1 d D U . . .
H1A_10 H 0.700228 0.528272 0.650812 0.049 Uiso 1 1 calc GR . . . .
H1B_10 H 0.659360 0.429812 0.681688 0.049 Uiso 1 1 calc GR . . . .
H1C_10 H 0.591838 0.509133 0.650465 0.049 Uiso 1 1 calc GR . . . .
C2_10 C 0.6764(7) 0.4367(8) 0.6088(4) 0.027(3) Uani 1 1 d D U . . .
C3_10 C 0.6655(10) 0.4907(9) 0.5617(4) 0.024(3) Uani 1 1 d D U . . .
C4_10 C 0.6844(10) 0.4479(9) 0.5233(5) 0.028(3) Uani 1 1 d D U . . .
H4_10 H 0.675840 0.483997 0.491268 0.033 Uiso 1 1 calc R . . . .
C5_10 C 0.7157(11) 0.3533(9) 0.5311(5) 0.034(3) Uani 1 1 d D U . . .
H5_10 H 0.727886 0.325091 0.504527 0.041 Uiso 1 1 calc R . . . .
C6_10 C 0.7291(12) 0.2998(10) 0.5778(5) 0.037(3) Uani 1 1 d D U . . .
H6_10 H 0.752092 0.235598 0.583333 0.044 Uiso 1 1 calc R . . . .
C7_10 C 0.7082(11) 0.3419(9) 0.6163(5) 0.033(3) Uani 1 1 d D U . . .
H7_10 H 0.715722 0.305274 0.648318 0.040 Uiso 1 1 calc R . . . .
C1_11 C 0.8106(9) 0.6567(11) 0.4815(7) 0.037(4) Uani 1 1 d D U . . .
H1A_11 H 0.811421 0.690780 0.506957 0.055 Uiso 1 1 calc GR . . . .
H1B_11 H 0.861949 0.677181 0.457192 0.055 Uiso 1 1 calc GR . . . .
H1C_11 H 0.818001 0.588104 0.495553 0.055 Uiso 1 1 calc GR . . . .
C2_11 C 0.7181(8) 0.6784(8) 0.4579(4) 0.028(3) Uani 1 1 d D U . . .
C3_11 C 0.6323(8) 0.6607(10) 0.4843(5) 0.025(3) Uani 1 1 d D U . . .
C4_11 C 0.5481(9) 0.6796(11) 0.4623(4) 0.027(3) Uani 1 1 d D U . . .
H4_11 H 0.490835 0.666470 0.481085 0.033 Uiso 1 1 calc R . . . .
C5_11 C 0.5479(9) 0.7181(11) 0.4126(5) 0.031(3) Uani 1 1 d D U . . .
H5_11 H 0.490866 0.730797 0.397060 0.037 Uiso 1 1 calc R . . . .
C6_11 C 0.6331(9) 0.7373(11) 0.3862(5) 0.031(3) Uani 1 1 d D U . . .
H6_11 H 0.633794 0.764707 0.352450 0.037 Uiso 1 1 calc R . . . .
C7_11 C 0.7176(9) 0.7172(11) 0.4083(4) 0.032(3) Uani 1 1 d D U . . .
H7_11 H 0.774886 0.730048 0.389435 0.039 Uiso 1 1 calc R . . . .
C1_12 C 0.5049(11) 0.8003(9) 0.5564(6) 0.034(4) Uani 1 1 d D U . . .
H1A_12 H 0.457375 0.852338 0.550418 0.051 Uiso 1 1 calc GR . . . .
H1B_12 H 0.545155 0.802879 0.526912 0.051 Uiso 1 1 calc GR . . . .
H1C_12 H 0.542756 0.806664 0.582314 0.051 Uiso 1 1 calc GR . . . .
C2_12 C 0.4574(8) 0.7054(8) 0.5713(4) 0.025(3) Uani 1 1 d D U . . .
C3_12 C 0.3635(8) 0.7044(10) 0.5880(6) 0.032(3) Uani 1 1 d D U . . .
H3_12 H 0.331123 0.761840 0.590838 0.038 Uiso 1 1 calc R . . . .
C4_12 C 0.3176(10) 0.6201(10) 0.6002(6) 0.039(3) Uani 1 1 d D U . . .
H4_12 H 0.252911 0.620915 0.610004 0.046 Uiso 1 1 calc R . . . .
C5_12 C 0.3637(9) 0.5344(10) 0.5987(6) 0.033(3) Uani 1 1 d D U . . .
H5_12 H 0.331420 0.476746 0.607371 0.039 Uiso 1 1 calc R . . . .
C6_12 C 0.4574(9) 0.5344(9) 0.5842(6) 0.028(3) Uani 1 1 d D U . . .
H6_12 H 0.490498 0.475662 0.584665 0.033 Uiso 1 1 calc R . . . .
C7_12 C 0.5049(8) 0.6194(8) 0.5689(5) 0.022(3) Uani 1 1 d D U . . .
C1_13 C 0.5011(15) 0.6797(13) 0.6897(6) 0.053(6) Uani 1 1 d D U . . .
H1A_13 H 0.566024 0.672282 0.677579 0.080 Uiso 1 1 calc GR . . . .
H1B_13 H 0.468360 0.729258 0.666271 0.080 Uiso 1 1 calc GR . . . .
H1C_13 H 0.470176 0.619328 0.694566 0.080 Uiso 1 1 calc GR . . . .
C2_13 C 0.4989(9) 0.7077(9) 0.7373(5) 0.035(3) Uani 1 1 d D U . . .
C3_13 C 0.4737(12) 0.6427(10) 0.7807(5) 0.039(4) Uani 1 1 d D U . . .
H3_13 H 0.460575 0.579871 0.779772 0.047 Uiso 1 1 calc R . . . .
C4_13 C 0.4669(12) 0.6660(10) 0.8254(5) 0.037(3) Uani 1 1 d D U . . .
H4_13 H 0.446110 0.621400 0.854023 0.045 Uiso 1 1 calc R . . . .
C5_13 C 0.4916(13) 0.7568(10) 0.8266(5) 0.039(4) Uani 1 1 d D U . . .
H5_13 H 0.488912 0.774765 0.856351 0.047 Uiso 1 1 calc R . . . .
C6_13 C 0.5201(11) 0.8207(10) 0.7838(5) 0.033(3) Uani 1 1 d D U . . .
H6_13 H 0.538632 0.881625 0.785090 0.039 Uiso 1 1 calc R . . . .
C7_13 C 0.5226(10) 0.7989(9) 0.7391(5) 0.027(3) Uani 1 1 d D U . . .
C1_14 C 0.5708(10) 1.0349(12) 0.5855(6) 0.038(4) Uani 1 1 d D U . . .
H1A_14 H 0.602930 1.060016 0.608267 0.057 Uiso 1 1 calc GR . . . .
H1B_14 H 0.564165 1.084443 0.555570 0.057 Uiso 1 1 calc GR . . . .
H1C_14 H 0.607160 0.980195 0.578365 0.057 Uiso 1 1 calc GR . . . .
C2_14 C 0.4744(8) 1.0037(8) 0.6077(4) 0.030(3) Uani 1 1 d D U . . .
C3_14 C 0.4627(8) 0.9356(10) 0.6511(5) 0.027(3) Uani 1 1 d D U . . .
C4_14 C 0.3735(8) 0.9094(11) 0.6708(5) 0.030(3) Uani 1 1 d D U . . .
H4_14 H 0.366020 0.863540 0.700786 0.036 Uiso 1 1 calc R . . . .
C5_14 C 0.2951(9) 0.9505(12) 0.6464(6) 0.040(4) Uani 1 1 d D U . . .
H5_14 H 0.234254 0.932891 0.659673 0.048 Uiso 1 1 calc R . . . .
C6_14 C 0.3069(10) 1.0172(12) 0.6027(5) 0.038(4) Uani 1 1 d D U . . .
H6_14 H 0.253877 1.045056 0.585805 0.045 Uiso 1 1 calc R . . . .
C7_14 C 0.3958(9) 1.0435(11) 0.5836(6) 0.039(4) Uani 1 1 d D U . . .
H7_14 H 0.403185 1.089337 0.553575 0.047 Uiso 1 1 calc R . . . .
C1_15 C 0.768(3) 0.885(3) 0.688(2) 0.12(2) Uani 0.44(3) 1 d D U P A 1
H1A_15 H 0.774981 0.896600 0.652777 0.182 Uiso 0.44(3) 1 calc GR . P A 1
H1B_15 H 0.731358 0.827980 0.701202 0.182 Uiso 0.44(3) 1 calc GR . P A 1
H1C_15 H 0.829602 0.874361 0.701130 0.182 Uiso 0.44(3) 1 calc GR . P A 1
C2_15 C 0.7177(15) 0.9698(19) 0.7020(12) 0.042(9) Uani 0.44(3) 1 d D U P A 1
C3_15 C 0.6204(15) 0.976(2) 0.7061(14) 0.030(9) Uani 0.44(3) 1 d D U P A 1
C4_15 C 0.5724(18) 1.052(2) 0.7190(15) 0.041(9) Uani 0.44(3) 1 d D U P A 1
H4_15 H 0.506080 1.056120 0.721446 0.049 Uiso 0.44(3) 1 calc R . P A 1
C5_15 C 0.624(2) 1.123(2) 0.7282(16) 0.048(10) Uani 0.44(3) 1 d D U P A 1
H5_15 H 0.591987 1.176402 0.736801 0.058 Uiso 0.44(3) 1 calc R . P A 1
C6_15 C 0.721(2) 1.117(2) 0.7251(16) 0.046(10) Uani 0.44(3) 1 d D U P A 1
H6_15 H 0.754957 1.162778 0.734515 0.055 Uiso 0.44(3) 1 calc R . P A 1
C7_15 C 0.7679(17) 1.044(2) 0.7080(15) 0.046(10) Uani 0.44(3) 1 d D U P A 1
H7_15 H 0.833462 1.045442 0.700651 0.055 Uiso 0.44(3) 1 calc R . P A 1


_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 3.2565(12) . ?
Bi1 I4 3.0466(11) . ?
Bi1 I1 3.2731(11) . ?
Bi1 I8 2.8997(12) . ?
Bi1 I9 2.8904(12) . ?
Bi1 I3 3.2574(12) . ?
Bi2 I2 3.3394(11) . ?
Bi2 I1 3.3034(12) . ?
Bi2 I3 3.0674(13) . ?
Bi2 I7 2.8871(12) . ?
Bi2 I5 3.3117(14) . ?
Bi2 I6 2.8787(13) . ?
Bi3 I2 3.2954(11) . ?
Bi3 I4 3.2002(12) . ?
Bi3 I1 3.3199(13) . ?
Bi3 I11 2.8943(13) . ?
Bi3 I5 3.0437(13) . ?
Bi3 I10 2.8785(13) . ?
I7 I7 4.177(2) 2_757 ?
P4 O4 1.508(12) . ?
P4 C3_4 1.827(13) . ?
P4 C7_5 1.804(13) . ?
P4 C7_6 1.792(13) . ?
P1 O1 1.490(11) . ?
P1 C3_10 1.800(13) . ?
P1 C3_11 1.825(14) . ?
P1 C7_12 1.806(12) . ?
P2 O2 1.536(11) . ?
P2 C7_7 1.811(12) . ?
P2 C3_8 1.802(13) . ?
P2 C7_9 1.813(13) . ?
P5 O5 1.538(11) . ?
P5 C7_1 1.809(13) . ?
P5 C3_2 1.826(13) . ?
P5 C7_3 1.785(12) . ?
P3 O3 1.507(13) . ?
P3 C3A 1.842(17) . ?
P3 C7_13 1.807(14) . ?
P3 C3_14 1.815(14) . ?
P3 C3_15 1.822(17) . ?
C6A C7A 1.391(13) . ?
C6A C5A 1.391(13) . ?
C7A C2A 1.405(13) . ?
C2A C3A 1.394(12) . ?
C2A C1A 1.518(14) . ?
C3A C4A 1.408(13) . ?
C4A C5A 1.390(13) . ?
C1_1 C2_1 1.521(12) . ?
C2_1 C3_1 1.392(11) . ?
C2_1 C7_1 1.403(11) . ?
C3_1 C4_1 1.388(12) . ?
C4_1 C5_1 1.386(12) . ?
C5_1 C6_1 1.390(12) . ?
C6_1 C7_1 1.395(11) . ?
C1_2 C2_2 1.529(13) . ?
C2_2 C3_2 1.390(12) . ?
C2_2 C7_2 1.394(12) . ?
C3_2 C4_2 1.398(12) . ?
C4_2 C5_2 1.392(12) . ?
C5_2 C6_2 1.396(12) . ?
C6_2 C7_2 1.392(12) . ?
C1_3 C2_3 1.522(12) . ?
C2_3 C3_3 1.397(11) . ?
C2_3 C7_3 1.402(11) . ?
C3_3 C4_3 1.388(12) . ?
C4_3 C5_3 1.391(12) . ?
C5_3 C6_3 1.396(11) . ?
C6_3 C7_3 1.391(11) . ?
C1_4 C2_4 1.524(12) . ?
C2_4 C3_4 1.398(11) . ?
C2_4 C7_4 1.393(11) . ?
C3_4 C4_4 1.396(11) . ?
C4_4 C5_4 1.384(12) . ?
C5_4 C6_4 1.384(12) . ?
C6_4 C7_4 1.387(12) . ?
C1_5 C2_5 1.521(12) . ?
C2_5 C3_5 1.392(11) . ?
C2_5 C7_5 1.384(11) . ?
C3_5 C4_5 1.374(12) . ?
C4_5 C5_5 1.406(12) . ?
C5_5 C6_5 1.388(12) . ?
C6_5 C7_5 1.396(11) . ?
C1_6 C2_6 1.523(13) . ?
C2_6 C3_6 1.397(12) . ?
C2_6 C7_6 1.398(11) . ?
C3_6 C4_6 1.389(12) . ?
C4_6 C5_6 1.388(12) . ?
C5_6 C6_6 1.395(12) . ?
C6_6 C7_6 1.390(12) . ?
C1_7 C2_7 1.518(12) . ?
C2_7 C3_7 1.388(11) . ?
C2_7 C7_7 1.400(11) . ?
C3_7 C4_7 1.392(12) . ?
C4_7 C5_7 1.383(12) . ?
C5_7 C6_7 1.389(11) . ?
C6_7 C7_7 1.402(11) . ?
C1_8 C2_8 1.516(12) . ?
C2_8 C3_8 1.402(11) . ?
C2_8 C7_8 1.404(11) . ?
C3_8 C4_8 1.392(11) . ?
C4_8 C5_8 1.386(12) . ?
C5_8 C6_8 1.392(12) . ?
C6_8 C7_8 1.399(12) . ?
C1_9 C2_9 1.518(12) . ?
C2_9 C3_9 1.391(11) . ?
C2_9 C7_9 1.395(11) . ?
C3_9 C4_9 1.376(12) . ?
C4_9 C5_9 1.386(12) . ?
C5_9 C6_9 1.388(12) . ?
C6_9 C7_9 1.399(11) . ?
C1_10 C2_10 1.519(12) . ?
C2_10 C3_10 1.396(11) . ?
C2_10 C7_10 1.394(11) . ?
C3_10 C4_10 1.397(11) . ?
C4_10 C5_10 1.388(12) . ?
C5_10 C6_10 1.392(12) . ?
C6_10 C7_10 1.395(12) . ?
C1_11 C2_11 1.520(12) . ?
C2_11 C3_11 1.400(11) . ?
C2_11 C7_11 1.393(11) . ?
C3_11 C4_11 1.390(12) . ?
C4_11 C5_11 1.396(12) . ?
C5_11 C6_11 1.393(12) . ?
C6_11 C7_11 1.395(12) . ?
C1_12 C2_12 1.523(12) . ?
C2_12 C3_12 1.395(11) . ?
C2_12 C7_12 1.402(11) . ?
C3_12 C4_12 1.379(12) . ?
C4_12 C5_12 1.384(12) . ?
C5_12 C6_12 1.377(12) . ?
C6_12 C7_12 1.403(11) . ?
C1_13 C2_13 1.516(13) . ?
C2_13 C3_13 1.397(12) . ?
C2_13 C7_13 1.402(11) . ?
C3_13 C4_13 1.400(12) . ?
C4_13 C5_13 1.395(12) . ?
C5_13 C6_13 1.391(12) . ?
C6_13 C7_13 1.391(12) . ?
C1_14 C2_14 1.523(12) . ?
C2_14 C3_14 1.388(11) . ?
C2_14 C7_14 1.391(12) . ?
C3_14 C4_14 1.395(11) . ?
C4_14 C5_14 1.397(12) . ?
C5_14 C6_14 1.384(12) . ?
C6_14 C7_14 1.388(12) . ?
C1_15 C2_15 1.519(14) . ?
C2_15 C3_15 1.393(13) . ?
C2_15 C7_15 1.388(13) . ?
C3_15 C4_15 1.387(13) . ?
C4_15 C5_15 1.390(13) . ?
C5_15 C6_15 1.391(13) . ?
C6_15 C7_15 1.392(13) . ?

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 I1 85.62(3) . . ?
I2 Bi1 I3 79.68(3) . . ?
I4 Bi1 I2 86.37(3) . . ?
I4 Bi1 I1 82.14(3) . . ?
I4 Bi1 I3 156.77(3) . . ?
I8 Bi1 I2 177.82(4) . . ?
I8 Bi1 I4 95.80(3) . . ?
I8 Bi1 I1 94.74(3) . . ?
I8 Bi1 I3 98.28(3) . . ?
I9 Bi1 I2 85.15(3) . . ?
I9 Bi1 I4 94.89(3) . . ?
I9 Bi1 I1 170.47(4) . . ?
I9 Bi1 I8 94.57(4) . . ?
I9 Bi1 I3 102.27(3) . . ?
I3 Bi1 I1 78.37(3) . . ?
I1 Bi2 I2 83.83(3) . . ?
I1 Bi2 I5 78.47(3) . . ?
I3 Bi2 I2 81.17(3) . . ?
I3 Bi2 I1 80.64(3) . . ?
I3 Bi2 I5 152.34(3) . . ?
I7 Bi2 I2 93.28(3) . . ?
I7 Bi2 I1 176.50(4) . . ?
I7 Bi2 I3 100.90(3) . . ?
I7 Bi2 I5 99.06(4) . . ?
I5 Bi2 I2 78.75(3) . . ?
I6 Bi2 I2 172.06(4) . . ?
I6 Bi2 I1 88.29(4) . . ?
I6 Bi2 I3 98.50(4) . . ?
I6 Bi2 I7 94.57(4) . . ?
I6 Bi2 I5 98.79(4) . . ?
I2 Bi3 I1 84.25(3) . . ?
I4 Bi3 I2 83.28(3) . . ?
I4 Bi3 I1 79.17(3) . . ?
I11 Bi3 I2 88.22(3) . . ?
I11 Bi3 I4 99.14(3) . . ?
I11 Bi3 I1 172.43(4) . . ?
I11 Bi3 I5 97.91(4) . . ?
I5 Bi3 I2 83.36(3) . . ?
I5 Bi3 I4 157.93(4) . . ?
I5 Bi3 I1 82.09(3) . . ?
I10 Bi3 I2 178.53(4) . . ?
I10 Bi3 I4 95.28(4) . . ?
I10 Bi3 I1 95.21(4) . . ?
I10 Bi3 I11 92.29(4) . . ?
I10 Bi3 I5 97.93(4) . . ?
Bi1 I2 Bi2 80.61(3) . . ?
Bi1 I2 Bi3 78.15(3) . . ?
Bi3 I2 Bi2 80.33(3) . . ?
Bi1 I4 Bi3 82.73(3) . . ?
Bi1 I1 Bi2 80.90(3) . . ?
Bi1 I1 Bi3 77.57(3) . . ?
Bi2 I1 Bi3 80.50(3) . . ?
Bi2 I3 Bi1 84.79(3) . . ?
Bi2 I7 I7 146.12(6) . 2_757 ?
Bi3 I5 Bi2 84.54(3) . . ?
O4 P4 C3_4 108.5(6) . . ?
O4 P4 C7_5 109.5(6) . . ?
O4 P4 C7_6 112.1(7) . . ?
C7_5 P4 C3_4 108.2(6) . . ?
C7_6 P4 C3_4 108.8(6) . . ?
C7_6 P4 C7_5 109.7(6) . . ?
O1 P1 C3_10 111.6(7) . . ?
O1 P1 C3_11 111.8(6) . . ?
O1 P1 C7_12 113.1(7) . . ?
C3_10 P1 C3_11 107.5(6) . . ?
C3_10 P1 C7_12 107.6(6) . . ?
C7_12 P1 C3_11 104.9(6) . . ?
O2 P2 C7_7 111.4(6) . . ?
O2 P2 C3_8 113.5(6) . . ?
O2 P2 C7_9 113.6(6) . . ?
C7_7 P2 C7_9 105.9(6) . . ?
C3_8 P2 C7_7 106.3(6) . . ?
C3_8 P2 C7_9 105.6(6) . . ?
O5 P5 C7_1 109.6(6) . . ?
O5 P5 C3_2 109.9(6) . . ?
O5 P5 C7_3 108.0(6) . . ?
C7_1 P5 C3_2 108.6(6) . . ?
C7_3 P5 C7_1 109.7(6) . . ?
C7_3 P5 C3_2 111.0(6) . . ?
O3 P3 C3A 118.4(10) . . ?
O3 P3 C7_13 111.2(7) . . ?
O3 P3 C3_14 111.1(8) . . ?
O3 P3 C3_15 106.4(10) . . ?
C7_13 P3 C3A 107.7(13) . . ?
C7_13 P3 C3_14 109.0(6) . . ?
C7_13 P3 C3_15 106.7(13) . . ?
C3_14 P3 C3A 98.6(10) . . ?
C3_14 P3 C3_15 112.5(12) . . ?
C5A C6A C7A 118.8(16) . . ?
C6A C7A C2A 120.0(16) . . ?
C7A C2A C1A 117.6(16) . . ?
C3A C2A C7A 120.3(14) . . ?
C3A C2A C1A 122.1(16) . . ?
C2A C3A P3 120.6(13) . . ?
C2A C3A C4A 118.8(14) . . ?
C4A C3A P3 119.8(14) . . ?
C5A C4A C3A 119.4(16) . . ?
C4A C5A C6A 121.3(16) . . ?
C3_1 C2_1 C1_1 118.7(10) . . ?
C3_1 C2_1 C7_1 118.7(10) . . ?
C7_1 C2_1 C1_1 122.6(10) . . ?
C4_1 C3_1 C2_1 121.0(11) . . ?
C5_1 C4_1 C3_1 119.9(11) . . ?
C4_1 C5_1 C6_1 120.0(11) . . ?
C5_1 C6_1 C7_1 120.0(11) . . ?
C2_1 C7_1 P5 124.4(8) . . ?
C6_1 C7_1 P5 115.3(9) . . ?
C6_1 C7_1 C2_1 120.3(10) . . ?
C3_2 C2_2 C1_2 122.7(11) . . ?
C3_2 C2_2 C7_2 118.3(11) . . ?
C7_2 C2_2 C1_2 119.0(11) . . ?
C2_2 C3_2 P5 122.1(9) . . ?
C2_2 C3_2 C4_2 121.3(11) . . ?
C4_2 C3_2 P5 116.6(9) . . ?
C5_2 C4_2 C3_2 119.8(12) . . ?
C4_2 C5_2 C6_2 119.4(12) . . ?
C7_2 C6_2 C5_2 120.1(12) . . ?
C6_2 C7_2 C2_2 121.2(12) . . ?
C3_3 C2_3 C1_3 119.1(10) . . ?
C3_3 C2_3 C7_3 118.4(10) . . ?
C7_3 C2_3 C1_3 122.5(10) . . ?
C4_3 C3_3 C2_3 121.4(11) . . ?
C3_3 C4_3 C5_3 119.7(11) . . ?
C4_3 C5_3 C6_3 119.7(11) . . ?
C7_3 C6_3 C5_3 120.3(11) . . ?
C2_3 C7_3 P5 121.0(8) . . ?
C6_3 C7_3 P5 118.5(8) . . ?
C6_3 C7_3 C2_3 120.4(10) . . ?
C3_4 C2_4 C1_4 122.2(11) . . ?
C7_4 C2_4 C1_4 118.3(10) . . ?
C7_4 C2_4 C3_4 119.4(10) . . ?
C2_4 C3_4 P4 126.6(9) . . ?
C4_4 C3_4 P4 113.7(9) . . ?
C4_4 C3_4 C2_4 119.7(11) . . ?
C5_4 C4_4 C3_4 120.3(11) . . ?
C4_4 C5_4 C6_4 120.0(12) . . ?
C5_4 C6_4 C7_4 120.1(12) . . ?
C6_4 C7_4 C2_4 120.4(11) . . ?
C3_5 C2_5 C1_5 117.5(10) . . ?
C7_5 C2_5 C1_5 122.9(10) . . ?
C7_5 C2_5 C3_5 119.7(10) . . ?
C4_5 C3_5 C2_5 121.1(11) . . ?
C3_5 C4_5 C5_5 119.4(11) . . ?
C6_5 C5_5 C4_5 119.5(11) . . ?
C5_5 C6_5 C7_5 120.4(11) . . ?
C2_5 C7_5 P4 120.3(8) . . ?
C2_5 C7_5 C6_5 119.7(10) . . ?
C6_5 C7_5 P4 120.0(8) . . ?
C3_6 C2_6 C1_6 119.3(11) . . ?
C3_6 C2_6 C7_6 118.0(11) . . ?
C7_6 C2_6 C1_6 122.7(11) . . ?
C4_6 C3_6 C2_6 121.8(12) . . ?
C5_6 C4_6 C3_6 119.8(12) . . ?
C4_6 C5_6 C6_6 118.9(12) . . ?
C7_6 C6_6 C5_6 121.2(12) . . ?
C2_6 C7_6 P4 122.9(9) . . ?
C6_6 C7_6 P4 116.8(9) . . ?
C6_6 C7_6 C2_6 120.1(11) . . ?
C3_7 C2_7 C1_7 118.3(10) . . ?
C3_7 C2_7 C7_7 119.5(10) . . ?
C7_7 C2_7 C1_7 122.1(10) . . ?
C2_7 C3_7 C4_7 120.6(11) . . ?
C5_7 C4_7 C3_7 120.0(11) . . ?
C4_7 C5_7 C6_7 120.1(11) . . ?
C5_7 C6_7 C7_7 120.0(11) . . ?
C2_7 C7_7 P2 121.5(8) . . ?
C2_7 C7_7 C6_7 119.6(10) . . ?
C6_7 C7_7 P2 118.6(8) . . ?
C3_8 C2_8 C1_8 122.5(10) . . ?
C3_8 C2_8 C7_8 118.9(10) . . ?
C7_8 C2_8 C1_8 118.6(10) . . ?
C2_8 C3_8 P2 122.8(8) . . ?
C4_8 C3_8 P2 117.7(8) . . ?
C4_8 C3_8 C2_8 119.4(11) . . ?
C5_8 C4_8 C3_8 121.2(11) . . ?
C4_8 C5_8 C6_8 120.3(11) . . ?
C5_8 C6_8 C7_8 118.7(11) . . ?
C6_8 C7_8 C2_8 121.3(11) . . ?
C3_9 C2_9 C1_9 118.4(10) . . ?
C3_9 C2_9 C7_9 118.7(10) . . ?
C7_9 C2_9 C1_9 122.8(10) . . ?
C4_9 C3_9 C2_9 121.2(11) . . ?
C3_9 C4_9 C5_9 120.2(11) . . ?
C4_9 C5_9 C6_9 119.6(11) . . ?
C5_9 C6_9 C7_9 120.2(11) . . ?
C2_9 C7_9 P2 121.2(8) . . ?
C2_9 C7_9 C6_9 120.0(11) . . ?
C6_9 C7_9 P2 118.8(9) . . ?
C3_10 C2_10 C1_10 121.1(10) . . ?
C7_10 C2_10 C1_10 119.5(11) . . ?
C7_10 C2_10 C3_10 119.4(10) . . ?
C2_10 C3_10 P1 121.3(8) . . ?
C2_10 C3_10 C4_10 119.2(11) . . ?
C4_10 C3_10 P1 119.5(9) . . ?
C5_10 C4_10 C3_10 121.1(12) . . ?
C4_10 C5_10 C6_10 120.0(12) . . ?
C5_10 C6_10 C7_10 119.0(12) . . ?
C2_10 C7_10 C6_10 121.3(12) . . ?
C3_11 C2_11 C1_11 122.1(11) . . ?
C7_11 C2_11 C1_11 119.7(11) . . ?
C7_11 C2_11 C3_11 118.2(10) . . ?
C2_11 C3_11 P1 120.6(9) . . ?
C4_11 C3_11 P1 117.7(8) . . ?
C4_11 C3_11 C2_11 121.7(11) . . ?
C3_11 C4_11 C5_11 120.0(11) . . ?
C6_11 C5_11 C4_11 118.5(11) . . ?
C5_11 C6_11 C7_11 121.5(11) . . ?
C2_11 C7_11 C6_11 120.2(11) . . ?
C3_12 C2_12 C1_12 118.7(10) . . ?
C3_12 C2_12 C7_12 119.1(10) . . ?
C7_12 C2_12 C1_12 122.2(10) . . ?
C4_12 C3_12 C2_12 120.2(11) . . ?
C3_12 C4_12 C5_12 121.5(12) . . ?
C6_12 C5_12 C4_12 118.6(12) . . ?
C5_12 C6_12 C7_12 121.4(11) . . ?
C2_12 C7_12 P1 121.8(8) . . ?
C2_12 C7_12 C6_12 119.1(10) . . ?
C6_12 C7_12 P1 119.0(8) . . ?
C3_13 C2_13 C1_13 120.6(11) . . ?
C3_13 C2_13 C7_13 118.3(11) . . ?
C7_13 C2_13 C1_13 121.0(11) . . ?
C2_13 C3_13 C4_13 123.0(12) . . ?
C5_13 C4_13 C3_13 117.9(12) . . ?
C6_13 C5_13 C4_13 119.3(12) . . ?
C7_13 C6_13 C5_13 122.6(12) . . ?
C2_13 C7_13 P3 121.9(9) . . ?
C6_13 C7_13 P3 119.3(9) . . ?
C6_13 C7_13 C2_13 118.7(11) . . ?
C3_14 C2_14 C1_14 121.9(11) . . ?
C3_14 C2_14 C7_14 118.9(10) . . ?
C7_14 C2_14 C1_14 119.2(11) . . ?
C2_14 C3_14 P3 120.6(9) . . ?
C2_14 C3_14 C4_14 120.6(11) . . ?
C4_14 C3_14 P3 118.7(9) . . ?
C3_14 C4_14 C5_14 119.9(12) . . ?
C6_14 C5_14 C4_14 119.5(12) . . ?
C5_14 C6_14 C7_14 120.1(12) . . ?
C6_14 C7_14 C2_14 120.9(12) . . ?
C3_15 C2_15 C1_15 119.7(17) . . ?
C7_15 C2_15 C1_15 120.4(18) . . ?
C7_15 C2_15 C3_15 119.8(14) . . ?
C2_15 C3_15 P3 115.6(14) . . ?
C4_15 C3_15 P3 122.7(15) . . ?
C4_15 C3_15 C2_15 121.2(14) . . ?
C3_15 C4_15 C5_15 118.4(16) . . ?
C4_15 C5_15 C6_15 120.9(17) . . ?
C5_15 C6_15 C7_15 119.9(16) . . ?
C2_15 C7_15 C6_15 119.1(16) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.833(2)
2 0.167(2)

####################################################################### 
# 
# 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_jmx036-1
_database_code_depnum_ccdc_archive 'CCDC 2102782'
loop_
_audit_author_name
_audit_author_address
'Jakob Moebs'
;Philipps University Marburg
Germany
;
_audit_update_record             
;
2021-10-08 deposited with the CCDC.	2021-10-21 downloaded from the CCDC.
;
_audit_creation_date             2020-12-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'1(I22 Sb6), 4(C27 H30 Cu1 N3 P1), 2.71(C2 H3 N1)'
_chemical_formula_sum            'C113.42 H128.13 Cu4 I22 N14.71 P4 Sb6'
_chemical_formula_weight         5597.64
_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 0.0181 0.0091 '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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 '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      trigonal
_space_group_IT_number           147
_space_group_name_H-M_alt        'P -3'
_space_group_name_Hall           '-P 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   14.7250(2)
_cell_length_b                   14.7250(2)
_cell_length_c                   22.9033(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4300.70(16)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    27970
_cell_measurement_temperature    100
_cell_measurement_theta_max      76.40
_cell_measurement_theta_min      3.47
_shelx_estimated_absorpt_T_max   0.086
_shelx_estimated_absorpt_T_min   0.047
_exptl_absorpt_coefficient_mu    39.543
_exptl_absorpt_correction_T_max  0
_exptl_absorpt_correction_T_min  0
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens in: F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard,
Copenhagen (1970), 255 - 270. Afterwards scaling of reflection intensities was
performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta
Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.161
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.19891
_exptl_crystal_size_mid          0.15485
_exptl_crystal_size_min          0.12238
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            32766
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         75.724
_diffrn_reflns_theta_min         3.466
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  Stoe_Stadivari_Cu
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4388
_reflns_number_total             5930
_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       'X-Area Recipe 1.34.0.0 (STOE, 2019)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.154.0 (STOE, 2019)'
_computing_data_reduction        
'X-Area Integrate 1.77.0.0 (STOE, 2019) X-Area LANA 1.77.1.0 (STOE, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         2.163
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.285
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         5930
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0695
_refine_ls_restrained_S_all      0.993
_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)+(0.1247P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1732
_refine_ls_wR_factor_ref         0.1786
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1_3-C1_3 = N1_3-C3 = C1_4-N1_4
 1.137 with sigma of 0.01
 C1_3-C2_3 = C3-C4 = C1_4-C2_4
 1.456 with sigma of 0.01
 N1_3-C2_3 = N1_3-C4 = C2_4-N1_4
 2.593 with sigma of 0.02
3. Others
 Sof(C3)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=0.33333*(1-FVAR(2))
 Sof(C1)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=0.33333*FVAR(2)
 Sof(N1)=Sof(C1)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=FVAR(2)
 Fixed Sof: I4(0.83333) Sb2(0.6666) I5(0.6666)
4.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C13(H13), C15(H15), C14(H14), C16(H16), C7(H7), C8(H8), C9(H9)
4.b Idealised Me refined with riding coordinates:
 C4(H4A,H4B,H4C), C2(H2A,H2B,H2C)
4.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C18(H18A,H18B,H18C), C2(H2A,H2B,H2C), C2(H2A,H2B,H2C),
 C2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
I3 I 1.000000 0.000000 0.500000 0.0676(3) Uani 1 6 d S T P . .
Sb1 Sb 1.000000 0.000000 0.25476(5) 0.0648(2) Uani 1 3 d S T P . .
I1 I 0.81232(5) -0.07929(5) 0.19192(3) 0.0752(2) Uani 1 1 d . . . . .
I2 I 0.94487(7) 0.14215(6) 0.34767(4) 0.0914(3) Uani 1 1 d . . . . .
I4 I 0.77191(6) 0.11277(7) 0.49360(4) 0.0809(2) Uani 0.8333 1 d . . . . .
Sb2 Sb 0.79431(7) -0.04452(8) 0.41896(5) 0.0730(2) Uani 0.6666 1 d . . . . .
I5 I 0.61947(8) -0.09507(8) 0.34933(5) 0.0811(3) Uani 0.6666 1 d . . . . .
Cu1 Cu 0.666667 0.333333 0.30135(10) 0.0620(5) Uani 1 3 d S T P . .
Cu2 Cu 0.333333 -0.333333 0.19277(10) 0.0643(5) Uani 1 3 d S T P . .
P1 P 0.666667 0.333333 0.20505(15) 0.0536(6) Uani 1 3 d S T P . .
P2 P 0.333333 -0.333333 0.09529(16) 0.0589(7) Uani 1 3 d S T P . .
C12 C 0.4625(7) -0.2830(7) 0.0610(4) 0.0614(16) Uani 1 1 d . . . . .
C6 C 0.8323(6) 0.3779(6) 0.1276(4) 0.0592(16) Uani 1 1 d . . . . .
H6 H 0.824324 0.435103 0.115209 0.071 Uiso 1 1 calc R . . . .
C13 C 0.4757(7) -0.3398(7) 0.0161(4) 0.0642(18) Uani 1 1 d . . . . .
H13 H 0.416953 -0.403370 0.003127 0.077 Uiso 1 1 calc R . . . .
C5 C 0.7661(6) 0.3100(6) 0.1712(4) 0.0553(15) Uani 1 1 d . . . . .
C10 C 0.7780(7) 0.2256(7) 0.1894(4) 0.0620(17) Uani 1 1 d . . . . .
C15 C 0.6575(7) -0.2097(8) 0.0074(4) 0.070(2) Uani 1 1 d . . . . .
H15 H 0.723562 -0.183004 -0.011284 0.083 Uiso 1 1 calc R . . . .
C14 C 0.5732(7) -0.3054(8) -0.0102(4) 0.0675(19) Uani 1 1 d . . . . .
H14 H 0.581867 -0.346325 -0.039453 0.081 Uiso 1 1 calc R . . . .
C16 C 0.6452(7) -0.1525(8) 0.0527(4) 0.069(2) Uani 1 1 d . . . . .
H16 H 0.704093 -0.088321 0.064843 0.083 Uiso 1 1 calc R . . . .
C11 C 0.7114(8) 0.1496(8) 0.2348(5) 0.072(2) Uani 1 1 d . . . . .
H11A H 0.730028 0.183436 0.273198 0.108 Uiso 1 1 calc GR . . . .
H11B H 0.722591 0.089340 0.234612 0.108 Uiso 1 1 calc GR . . . .
H11C H 0.637494 0.125687 0.226579 0.108 Uiso 1 1 calc GR . . . .
C7 C 0.9098(6) 0.3623(7) 0.1023(4) 0.0644(18) Uani 1 1 d . . . . .
H7 H 0.954421 0.408640 0.072903 0.077 Uiso 1 1 calc R . . . .
C17 C 0.5488(7) -0.1873(7) 0.0803(4) 0.0644(18) Uani 1 1 d . . . . .
C8 C 0.9207(8) 0.2800(8) 0.1203(5) 0.072(2) Uani 1 1 d . . . . .
H8 H 0.973545 0.269288 0.103329 0.086 Uiso 1 1 calc R . . . .
C9 C 0.8564(7) 0.2126(7) 0.1624(5) 0.0686(19) Uani 1 1 d . . . . .
H9 H 0.865032 0.155299 0.173711 0.082 Uiso 1 1 calc R . . . .
C18 C 0.5402(7) -0.1223(7) 0.1273(4) 0.0667(19) Uani 1 1 d . . . . .
H18A H 0.477161 -0.117071 0.120980 0.100 Uiso 1 1 calc GR . . . .
H18B H 0.602226 -0.052015 0.126527 0.100 Uiso 1 1 calc GR . . . .
H18C H 0.535596 -0.154990 0.165260 0.100 Uiso 1 1 calc GR . . . .
C3 C 0.404(3) -0.346(4) 0.391(3) 0.099(16) Uiso 0.220(17) 1 d D . . A -2
C4 C 0.508(4) -0.333(9) 0.385(6) 0.18(5) Uiso 0.220(17) 1 d D . . A -2
H4A H 0.524726 -0.330398 0.343120 0.272 Uiso 0.220(17) 1 calc R . . A -2
H4B H 0.509371 -0.392999 0.402805 0.272 Uiso 0.220(17) 1 calc R . . A -2
H4C H 0.559475 -0.268316 0.403798 0.272 Uiso 0.220(17) 1 calc R . . A -2
N1_1 N 0.3435(6) -0.2048(6) 0.2291(4) 0.0701(17) Uani 1 1 d . . . . .
C1_1 C 0.3592(7) -0.1256(8) 0.2456(5) 0.071(2) Uani 1 1 d . . . . .
C2_1 C 0.3830(12) -0.0222(10) 0.2677(7) 0.101(4) Uani 1 1 d . . . . .
H2A_1 H 0.348768 0.006023 0.242849 0.151 Uiso 1 1 calc GR . . . .
H2B_1 H 0.459032 0.025461 0.267068 0.151 Uiso 1 1 calc GR . . . .
H2C_1 H 0.357126 -0.029323 0.307772 0.151 Uiso 1 1 calc GR . . . .
N1_2 N 0.5688(7) 0.2018(6) 0.3492(4) 0.0732(19) Uani 1 1 d . . . . .
C1_2 C 0.5334(8) 0.1480(8) 0.3868(5) 0.077(2) Uani 1 1 d . . . . .
C2_2 C 0.4859(14) 0.0733(15) 0.4353(7) 0.117(5) Uani 1 1 d . . . . .
H2A_2 H 0.433800 0.004588 0.419876 0.175 Uiso 1 1 calc GR . . . .
H2B_2 H 0.451761 0.098542 0.462275 0.175 Uiso 1 1 calc GR . . . .
H2C_2 H 0.540623 0.066834 0.456104 0.175 Uiso 1 1 calc GR . . . .
N1_3 N 0.333333 -0.333333 0.391(2) 0.179(14) Uiso 1 3 d DS T P . .
C1_3 C 0.333333 -0.333333 0.440(2) 0.12(3) Uiso 0.34(5) 3 d DS T P A 1
C2_3 C 0.333333 -0.333333 0.504(2) 0.14(4) Uiso 0.34(5) 3 d DS T P A 1
H2A_3 H 0.306101 -0.288803 0.518117 0.210 Uiso 0.114(17) 1 calc GR . . A 1
H2B_3 H 0.405096 -0.306101 0.518117 0.210 Uiso 0.114(17) 1 calc GR . . A 1
H2C_3 H 0.288803 -0.405096 0.518117 0.210 Uiso 0.114(17) 1 calc GR . . A 1
N1_4 N 1.078(12) -0.010(17) -0.029(6) 0.18(7) Uiso 0.119(16) 1 d D . . B -3
C1_4 C 1.014(10) -0.027(9) 0.004(4) 0.07(2) Uiso 0.119(16) 1 d D . . B -3
C2_4 C 0.945(9) -0.038(14) 0.052(5) 0.13(5) Uiso 0.119(16) 1 d D . . B -3
H2A_4 H 0.878296 -0.048775 0.037025 0.190 Uiso 0.119(16) 1 calc R . . B -3
H2B_4 H 0.978190 0.026050 0.076178 0.190 Uiso 0.119(16) 1 calc R . . B -3
H2C_4 H 0.932780 -0.097971 0.076356 0.190 Uiso 0.119(16) 1 calc R . . B -3


_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
I3 Sb2 3.3261(10) 4_756 ?
I3 Sb2 3.3261(10) . ?
I3 Sb2 3.3261(10) 3_765 ?
I3 Sb2 3.3261(10) 5_666 ?
I3 Sb2 3.3261(10) 2_645 ?
I3 Sb2 3.3261(10) 6_546 ?
Sb1 I1 2.8009(8) . ?
Sb1 I1 2.8010(8) 2_645 ?
Sb1 I1 2.8010(8) 3_765 ?
Sb1 I2 3.3568(10) . ?
Sb1 I2 3.3568(10) 2_645 ?
Sb1 I2 3.3568(10) 3_765 ?
I2 Sb2 3.2719(14) 3_765 ?
I2 Sb2 3.0071(12) . ?
I4 Sb2 3.0264(13) . ?
I4 Sb2 3.1461(14) 5_666 ?
Sb2 I5 2.7946(14) . ?
Cu1 P1 2.206(4) . ?
Cu1 N1_2 2.059(8) . ?
Cu1 N1_2 2.059(8) 2_655 ?
Cu1 N1_2 2.059(8) 3_665 ?
Cu2 P2 2.232(4) . ?
Cu2 N1_1 2.004(8) 3_655 ?
Cu2 N1_1 2.004(8) . ?
Cu2 N1_1 2.004(8) 2_545 ?
P1 C5 1.835(7) 2_655 ?
P1 C5 1.835(7) . ?
P1 C5 1.835(7) 3_665 ?
P2 C12 1.837(8) . ?
P2 C12 1.837(8) 2_545 ?
P2 C12 1.837(8) 3_655 ?
C12 C13 1.400(12) . ?
C12 C17 1.416(12) . ?
C6 H6 0.9500 . ?
C6 C5 1.404(11) . ?
C6 C7 1.397(12) . ?
C13 H13 0.9500 . ?
C13 C14 1.398(12) . ?
C5 C10 1.403(11) . ?
C10 C11 1.483(13) . ?
C10 C9 1.405(12) . ?
C15 H15 0.9500 . ?
C15 C14 1.393(14) . ?
C15 C16 1.403(14) . ?
C14 H14 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.397(13) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C8 1.364(13) . ?
C17 C18 1.486(12) . ?
C8 H8 0.9500 . ?
C8 C9 1.369(14) . ?
C9 H9 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C3 C4 1.457(10) . ?
C3 N1_3 1.143(10) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
N1_1 C1_1 1.135(13) . ?
C1_1 C2_1 1.469(15) . ?
C2_1 H2A_1 0.9800 . ?
C2_1 H2B_1 0.9800 . ?
C2_1 H2C_1 0.9800 . ?
N1_2 C1_2 1.107(14) . ?
C1_2 C2_2 1.472(16) . ?
C2_2 H2A_2 0.9800 . ?
C2_2 H2B_2 0.9800 . ?
C2_2 H2C_2 0.9800 . ?
N1_3 C1_3 1.139(9) . ?
C1_3 C2_3 1.455(9) . ?
C2_3 H2A_3 0.9800 . ?
C2_3 H2B_3 0.9800 . ?
C2_3 H2C_3 0.9800 . ?
N1_4 C1_4 1.138(10) . ?
C1_4 C2_4 1.457(10) . ?
C2_4 H2A_4 0.9800 . ?
C2_4 H2B_4 0.9800 . ?
C2_4 H2C_4 0.9800 . ?

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
Sb2 I3 Sb2 91.89(2) 4_756 5_666 ?
Sb2 I3 Sb2 91.89(2) 2_645 3_765 ?
Sb2 I3 Sb2 88.11(2) 6_546 . ?
Sb2 I3 Sb2 88.11(2) 4_756 2_645 ?
Sb2 I3 Sb2 180.0 4_756 . ?
Sb2 I3 Sb2 180.0 5_666 2_645 ?
Sb2 I3 Sb2 88.11(2) 5_666 3_765 ?
Sb2 I3 Sb2 91.89(2) 4_756 6_546 ?
Sb2 I3 Sb2 180.00(3) 6_546 3_765 ?
Sb2 I3 Sb2 91.89(2) 5_666 6_546 ?
Sb2 I3 Sb2 88.11(2) 5_666 . ?
Sb2 I3 Sb2 88.11(2) 2_645 6_546 ?
Sb2 I3 Sb2 91.89(2) 3_765 . ?
Sb2 I3 Sb2 88.11(2) 4_756 3_765 ?
Sb2 I3 Sb2 91.89(2) 2_645 . ?
I1 Sb1 I1 95.97(3) . 2_645 ?
I1 Sb1 I1 95.97(3) . 3_765 ?
I1 Sb1 I1 95.97(3) 2_645 3_765 ?
I1 Sb1 I2 168.73(3) . 3_765 ?
I1 Sb1 I2 168.73(3) 3_765 2_645 ?
I1 Sb1 I2 84.645(19) . 2_645 ?
I1 Sb1 I2 84.645(19) 2_645 3_765 ?
I1 Sb1 I2 95.16(2) . . ?
I1 Sb1 I2 95.16(2) 2_645 2_645 ?
I1 Sb1 I2 168.73(3) 2_645 . ?
I1 Sb1 I2 84.645(19) 3_765 . ?
I1 Sb1 I2 95.16(2) 3_765 3_765 ?
I2 Sb1 I2 84.10(3) . 2_645 ?
I2 Sb1 I2 84.10(3) . 3_765 ?
I2 Sb1 I2 84.10(3) 3_765 2_645 ?
Sb2 I2 Sb1 94.12(3) . . ?
Sb2 I2 Sb1 89.45(3) 3_765 . ?
Sb2 I2 Sb2 99.08(4) . 3_765 ?
Sb2 I4 Sb2 97.06(4) . 5_666 ?
I2 Sb2 I3 86.58(3) . . ?
I2 Sb2 I3 82.46(3) 2_645 . ?
I2 Sb2 I2 91.37(4) . 2_645 ?
I2 Sb2 I4 85.40(3) . . ?
I2 Sb2 I4 172.53(4) . 6_546 ?
I4 Sb2 I3 86.37(3) 6_546 . ?
I4 Sb2 I3 88.33(3) . . ?
I4 Sb2 I2 170.41(4) . 2_645 ?
I4 Sb2 I2 90.14(3) 6_546 2_645 ?
I4 Sb2 I4 91.93(3) . 6_546 ?
I5 Sb2 I3 176.23(4) . . ?
I5 Sb2 I2 95.37(4) . . ?
I5 Sb2 I2 94.25(4) . 2_645 ?
I5 Sb2 I4 95.04(4) . . ?
I5 Sb2 I4 91.81(4) . 6_546 ?
N1_2 Cu1 P1 122.2(2) 2_655 . ?
N1_2 Cu1 P1 122.2(2) . . ?
N1_2 Cu1 P1 122.2(2) 3_665 . ?
N1_2 Cu1 N1_2 94.3(3) 2_655 . ?
N1_2 Cu1 N1_2 94.3(3) 2_655 3_665 ?
N1_2 Cu1 N1_2 94.3(3) . 3_665 ?
N1_1 Cu2 P2 114.6(3) . . ?
N1_1 Cu2 P2 114.6(3) 3_655 . ?
N1_1 Cu2 P2 114.6(3) 2_545 . ?
N1_1 Cu2 N1_1 103.9(3) . 3_655 ?
N1_1 Cu2 N1_1 103.9(3) . 2_545 ?
N1_1 Cu2 N1_1 103.9(3) 2_545 3_655 ?
C5 P1 Cu1 115.0(3) 2_655 . ?
C5 P1 Cu1 115.0(3) 3_665 . ?
C5 P1 Cu1 115.0(3) . . ?
C5 P1 C5 103.4(3) 3_665 2_655 ?
C5 P1 C5 103.4(3) . 3_665 ?
C5 P1 C5 103.4(3) . 2_655 ?
C12 P2 Cu2 115.3(3) 2_545 . ?
C12 P2 Cu2 115.3(3) . . ?
C12 P2 Cu2 115.3(3) 3_655 . ?
C12 P2 C12 103.1(3) 2_545 3_655 ?
C12 P2 C12 103.1(3) 3_655 . ?
C12 P2 C12 103.1(3) 2_545 . ?
C13 C12 P2 119.9(7) . . ?
C13 C12 C17 120.1(8) . . ?
C17 C12 P2 120.1(7) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C7 C6 C5 120.7(8) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.7(9) . . ?
C14 C13 H13 119.2 . . ?
C6 C5 P1 120.1(6) . . ?
C10 C5 P1 120.3(6) . . ?
C10 C5 C6 119.5(7) . . ?
C5 C10 C11 123.3(8) . . ?
C5 C10 C9 117.7(8) . . ?
C9 C10 C11 119.0(8) . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(9) . . ?
C16 C15 H15 119.8 . . ?
C13 C14 H14 120.8 . . ?
C15 C14 C13 118.4(9) . . ?
C15 C14 H14 120.8 . . ?
C15 C16 H16 119.1 . . ?
C17 C16 C15 121.8(9) . . ?
C17 C16 H16 119.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6 C7 H7 120.3 . . ?
C8 C7 C6 119.3(8) . . ?
C8 C7 H7 120.3 . . ?
C12 C17 C18 123.0(8) . . ?
C16 C17 C12 117.7(8) . . ?
C16 C17 C18 119.3(8) . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.7(9) . . ?
C9 C8 H8 119.7 . . ?
C10 C9 H9 119.0 . . ?
C8 C9 C10 122.0(8) . . ?
C8 C9 H9 119.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1_3 C3 C4 164(6) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1_1 N1_1 Cu2 172.0(8) . . ?
N1_1 C1_1 C2_1 178.0(12) . . ?
C1_1 C2_1 H2A_1 109.5 . . ?
C1_1 C2_1 H2B_1 109.5 . . ?
C1_1 C2_1 H2C_1 109.5 . . ?
H2A_1 C2_1 H2B_1 109.5 . . ?
H2A_1 C2_1 H2C_1 109.5 . . ?
H2B_1 C2_1 H2C_1 109.5 . . ?
C1_2 N1_2 Cu1 160.8(9) . . ?
N1_2 C1_2 C2_2 177.8(14) . . ?
C1_2 C2_2 H2A_2 109.5 . . ?
C1_2 C2_2 H2B_2 109.5 . . ?
C1_2 C2_2 H2C_2 109.5 . . ?
H2A_2 C2_2 H2B_2 109.5 . . ?
H2A_2 C2_2 H2C_2 109.5 . . ?
H2B_2 C2_2 H2C_2 109.5 . . ?
N1_3 C1_3 C2_3 180.000(14) . . ?
C1_3 C2_3 H2A_3 109.5 . . ?
C1_3 C2_3 H2B_3 109.5 . . ?
C1_3 C2_3 H2C_3 109.5 . . ?
H2A_3 C2_3 H2B_3 109.5 . . ?
H2A_3 C2_3 H2C_3 109.5 . . ?
H2B_3 C2_3 H2C_3 109.5 . . ?
N1_4 C1_4 C2_4 172(10) . . ?
C1_4 C2_4 H2A_4 109.5 . . ?
C1_4 C2_4 H2B_4 109.5 . . ?
C1_4 C2_4 H2C_4 109.5 . . ?
H2A_4 C2_4 H2B_4 109.5 . . ?
H2A_4 C2_4 H2C_4 109.5 . . ?
H2B_4 C2_4 H2C_4 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_jhs249_1_0m_2
_database_code_depnum_ccdc_archive 'CCDC 2102773'
loop_
_audit_author_name
_audit_author_address
'Jakob Moebs'
;Philipps University Marburg
Germany
;
_audit_update_record             
;
2021-10-08 deposited with the CCDC.	2021-10-21 downloaded from the CCDC.
;
_audit_creation_date             2019-07-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H42 Ag2 I10 P2 Sb2, 2(C21 H22 P)'
_chemical_formula_sum            'C84 H86 Ag2 I10 P4 Sb2'
_chemical_formula_weight         2947.64
_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'
Ag Ag -0.8971 1.1015 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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                   13.3248(5)
_cell_length_b                   14.3029(6)
_cell_length_c                   14.7856(6)
_cell_angle_alpha                61.9970(10)
_cell_angle_beta                 76.4210(10)
_cell_angle_gamma                66.4810(10)
_cell_volume                     2277.38(16)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.30
_cell_measurement_theta_min      2.76
_shelx_estimated_absorpt_T_max   0.793
_shelx_estimated_absorpt_T_min   0.627
_exptl_absorpt_coefficient_mu    4.510
_exptl_absorpt_correction_T_max  0.0915
_exptl_absorpt_correction_T_min  0.0654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0953 before and 0.0550 after correction.
The Ratio of minimum to maximum transmission is 0.7148.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.149
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.114
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.054
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            41912
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.319
_diffrn_reflns_theta_min         2.219
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6492
_reflns_number_total             8277
_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 V8.38A (?, 2016)'
_computing_data_collection       'Bruker AXS APEX3 v2018.7-2'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.049
_refine_diff_density_min         -1.375
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         8277
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0438
_refine_ls_restrained_S_all      1.088
_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)+(0.0182P)²+14.6528P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0776
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All P(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 P2(H2A)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C37(H37), C2(H2), C9(H9), C30(H30), C11(H11), C5(H5), C31(H31),
 C39(H39), C16(H16), C32(H32), C19(H19), C10(H10), C17(H17), C4(H4), C40(H40),
 C3(H3), C33(H33), C18(H18), C38(H38), C23(H23), C26(H26), C25(H25), C24(H24)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C7(H7A,H7B,H7C), C35(H35A,H35B,H35C), C21(H21A,H21B,
 H21C), C42(H42A,H42B,H42C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Sb1 Sb 0.12640(4) 0.97545(4) 0.35435(4) 0.01667(11) Uani 1 1 d . . . . .
I1 I 0.19087(4) 1.13393(4) 0.16352(4) 0.02215(12) Uani 1 1 d . . . . .
I5 I 0.07185(4) 1.00207(4) 0.72977(4) 0.02180(12) Uani 1 1 d . . . . .
I4 I 0.04654(4) 0.81212(4) 0.57877(4) 0.02159(12) Uani 1 1 d . . . . .
I3 I 0.32133(4) 0.93664(4) 0.45443(4) 0.02212(12) Uani 1 1 d . . . . .
I2 I 0.25254(4) 0.79710(4) 0.29830(4) 0.02992(14) Uani 1 1 d . . . . .
Ag1 Ag 0.21455(5) 0.83544(5) 0.65003(4) 0.02250(14) Uani 1 1 d . . . . .
P1 P 0.33829(15) 0.68477(15) 0.79181(14) 0.0165(4) Uani 1 1 d . . . . .
P2 P 0.81258(16) 0.75640(16) 0.28091(15) 0.0215(4) Uani 1 1 d . . . . .
H2A H 0.858615 0.791894 0.289772 0.026 Uiso 1 1 calc R . . . .
C14 C 0.1065(6) 0.6761(6) 0.8898(5) 0.0206(17) Uani 1 1 d . . . . .
H14A H 0.084273 0.742643 0.825160 0.031 Uiso 1 1 calc GR . . . .
H14B H 0.041119 0.662101 0.932545 0.031 Uiso 1 1 calc GR . . . .
H14C H 0.151596 0.610755 0.875199 0.031 Uiso 1 1 calc GR . . . .
C6 C 0.4959(6) 0.7866(6) 0.7568(5) 0.0167(15) Uani 1 1 d . . . . .
C13 C 0.1702(6) 0.6952(6) 0.9443(5) 0.0180(16) Uani 1 1 d . . . . .
C8 C 0.2788(6) 0.6932(6) 0.9142(5) 0.0153(15) Uani 1 1 d . . . . .
C15 C 0.3663(5) 0.5394(6) 0.8142(5) 0.0164(16) Uani 1 1 d . . . . .
C1 C 0.4769(6) 0.6845(6) 0.7887(5) 0.0164(16) Uani 1 1 d . . . . .
C20 C 0.3976(6) 0.5099(6) 0.7308(5) 0.0194(16) Uani 1 1 d . . . . .
C7 C 0.4066(6) 0.8979(6) 0.7202(6) 0.0196(16) Uani 1 1 d . . . . .
H7A H 0.375989 0.909683 0.660093 0.029 Uiso 1 1 calc GR . . . .
H7B H 0.436300 0.957641 0.701636 0.029 Uiso 1 1 calc GR . . . .
H7C H 0.348745 0.899558 0.775011 0.029 Uiso 1 1 calc GR . . . .
C12 C 0.1211(6) 0.7151(6) 1.0310(6) 0.0217(17) Uani 1 1 d . . . . .
H12 H 0.047336 0.717468 1.052086 0.026 Uiso 1 1 calc R . . . .
C35 C 0.8324(6) 0.9460(7) 0.0607(6) 0.0276(19) Uani 1 1 d . . . . .
H35A H 0.870195 0.950224 0.107352 0.041 Uiso 1 1 calc GR . . . .
H35B H 0.826903 1.011592 -0.005528 0.041 Uiso 1 1 calc GR . . . .
H35C H 0.873737 0.877196 0.050634 0.041 Uiso 1 1 calc GR . . . .
C21 C 0.3990(6) 0.5949(6) 0.6227(6) 0.0273(19) Uani 1 1 d . . . . .
H21A H 0.323540 0.640409 0.602393 0.041 Uiso 1 1 calc GR . . . .
H21B H 0.437041 0.556623 0.577743 0.041 Uiso 1 1 calc GR . . . .
H21C H 0.437283 0.643703 0.616709 0.041 Uiso 1 1 calc GR . . . .
C37 C 0.8546(6) 0.6563(6) 0.1498(6) 0.0208(17) Uani 1 1 d . . . . .
H37 H 0.789513 0.713584 0.118513 0.025 Uiso 1 1 calc R . . . .
C2 C 0.5635(6) 0.5828(6) 0.8254(5) 0.0191(16) Uani 1 1 d . . . . .
H2 H 0.550972 0.514313 0.846763 0.023 Uiso 1 1 calc R . . . .
C34 C 0.7199(6) 0.9445(6) 0.1058(6) 0.0234(17) Uani 1 1 d . . . . .
C9 C 0.3350(6) 0.7077(5) 0.9715(5) 0.0171(16) Uani 1 1 d . . . . .
H9 H 0.408805 0.705251 0.951056 0.021 Uiso 1 1 calc R . . . .
C30 C 0.5948(6) 0.8651(6) 0.2437(6) 0.0232(17) Uani 1 1 d . . . . .
H30 H 0.583820 0.809619 0.309782 0.028 Uiso 1 1 calc R . . . .
C11 C 0.1781(6) 0.7314(6) 1.0869(6) 0.0234(18) Uani 1 1 d . . . . .
H11 H 0.142578 0.746413 1.144709 0.028 Uiso 1 1 calc R . . . .
C5 C 0.6007(6) 0.7810(6) 0.7641(5) 0.0196(16) Uani 1 1 d . . . . .
H5 H 0.614473 0.848738 0.743361 0.024 Uiso 1 1 calc R . . . .
C31 C 0.5048(6) 0.9476(6) 0.1874(6) 0.0256(18) Uani 1 1 d . . . . .
H31 H 0.432137 0.950199 0.214436 0.031 Uiso 1 1 calc R . . . .
C36 C 0.8966(6) 0.6591(6) 0.2268(6) 0.0210(17) Uani 1 1 d . . . . .
C39 C 1.0021(6) 0.4854(7) 0.1687(6) 0.030(2) Uani 1 1 d . . . . .
H39 H 1.038459 0.424227 0.150004 0.037 Uiso 1 1 calc R . . . .
C16 C 0.3638(6) 0.4576(6) 0.9136(6) 0.0208(17) Uani 1 1 d . . . . .
H16 H 0.341464 0.478905 0.969140 0.025 Uiso 1 1 calc R . . . .
C32 C 0.5243(6) 1.0249(6) 0.0915(6) 0.0262(18) Uani 1 1 d . . . . .
H32 H 0.463616 1.080590 0.051876 0.031 Uiso 1 1 calc R . . . .
C19 C 0.4306(6) 0.3959(6) 0.7531(6) 0.0249(18) Uani 1 1 d . . . . .
H19 H 0.454101 0.373815 0.698109 0.030 Uiso 1 1 calc R . . . .
C10 C 0.2856(6) 0.7259(6) 1.0590(6) 0.0238(18) Uani 1 1 d . . . . .
H10 H 0.325523 0.734339 1.098467 0.029 Uiso 1 1 calc R . . . .
C17 C 0.3934(6) 0.3450(6) 0.9338(6) 0.0262(18) Uani 1 1 d . . . . .
H17 H 0.388477 0.290284 1.002027 0.031 Uiso 1 1 calc R . . . .
C4 C 0.6860(6) 0.6784(6) 0.8013(6) 0.0240(17) Uani 1 1 d . . . . .
H4 H 0.756601 0.676860 0.805763 0.029 Uiso 1 1 calc R . . . .
C40 C 1.0429(6) 0.4894(6) 0.2443(6) 0.0268(19) Uani 1 1 d . . . . .
H40 H 1.107159 0.430998 0.276204 0.032 Uiso 1 1 calc R . . . .
C29 C 0.7015(6) 0.8636(6) 0.2033(6) 0.0201(17) Uani 1 1 d . . . . .
C3 C 0.6675(6) 0.5796(6) 0.8312(5) 0.0214(17) Uani 1 1 d . . . . .
H3 H 0.725453 0.509707 0.855807 0.026 Uiso 1 1 calc R . . . .
C33 C 0.6289(6) 1.0249(6) 0.0503(6) 0.0270(18) Uani 1 1 d . . . . .
H33 H 0.638556 1.080246 -0.016292 0.032 Uiso 1 1 calc R . . . .
C18 C 0.4302(6) 0.3140(6) 0.8526(6) 0.0271(19) Uani 1 1 d . . . . .
H18 H 0.454982 0.236993 0.865201 0.033 Uiso 1 1 calc R . . . .
C38 C 0.9090(6) 0.5694(7) 0.1200(6) 0.0280(19) Uani 1 1 d . . . . .
H38 H 0.882799 0.567331 0.066749 0.034 Uiso 1 1 calc R . . . .
C41 C 0.9924(6) 0.5764(6) 0.2743(6) 0.0229(17) Uani 1 1 d . . . . .
C42 C 1.0396(6) 0.5801(7) 0.3557(6) 0.0288(19) Uani 1 1 d . . . . .
H42A H 1.059907 0.647877 0.326208 0.043 Uiso 1 1 calc GR . . . .
H42B H 1.104815 0.513360 0.380894 0.043 Uiso 1 1 calc GR . . . .
H42C H 0.984760 0.581336 0.412747 0.043 Uiso 1 1 calc GR . . . .
C23 C 0.7555(6) 0.5695(7) 0.4209(6) 0.035(2) Uani 1 1 d . . . . .
H23 H 0.782628 0.544270 0.367949 0.042 Uiso 1 1 calc R . . . .
C26 C 0.6746(6) 0.6484(7) 0.5736(6) 0.034(2) Uani 1 1 d . . . . .
H26 H 0.645066 0.674731 0.625750 0.041 Uiso 1 1 calc R . . . .
C22 C 0.7590(6) 0.6744(7) 0.4064(6) 0.031(2) Uani 1 1 d . . . . .
C25 C 0.6725(7) 0.5454(8) 0.5894(7) 0.037(2) Uani 1 1 d . . . . .
H25 H 0.643563 0.501171 0.653239 0.044 Uiso 1 1 calc R . . . .
C27 C 0.7193(7) 0.7126(7) 0.4829(7) 0.036(2) Uani 1 1 d . . . . .
C24 C 0.7123(7) 0.5056(8) 0.5129(7) 0.040(2) Uani 1 1 d . . . . .
H24 H 0.709436 0.435588 0.524293 0.048 Uiso 1 1 calc R . . . .
C28 C 0.7261(9) 0.8201(8) 0.4702(8) 0.051(3) Uani 1 1 d . . . . .
H28A H 0.679101 0.841947 0.523748 0.076 Uiso 1 1 calc GR . . . .
H28B H 0.701655 0.879373 0.402591 0.076 Uiso 1 1 calc GR . . . .
H28C H 0.802135 0.809452 0.475846 0.076 Uiso 1 1 calc GR . . . .


_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
Sb1 I1 2.8718(7) . ?
Sb1 I5 3.0196(7) 2_576 ?
Sb1 I4 3.4180(7) 2_576 ?
Sb1 I4 3.2630(7) . ?
Sb1 I3 3.0211(7) . ?
Sb1 I2 2.8158(7) . ?
I5 Ag1 2.9420(7) . ?
I4 Ag1 2.8751(8) . ?
I3 Ag1 2.8748(8) . ?
Ag1 P1 2.5105(19) . ?
P1 C8 1.836(7) . ?
P1 C15 1.834(7) . ?
P1 C1 1.835(7) . ?
P2 C36 1.792(7) . ?
P2 C29 1.787(7) . ?
P2 C22 1.825(9) . ?
C14 C13 1.470(10) . ?
C6 C1 1.418(10) . ?
C6 C7 1.492(9) . ?
C6 C5 1.393(10) . ?
C13 C8 1.404(10) . ?
C13 C12 1.397(10) . ?
C8 C9 1.382(10) . ?
C15 C20 1.408(9) . ?
C15 C16 1.387(10) . ?
C1 C2 1.398(10) . ?
C20 C21 1.487(10) . ?
C20 C19 1.396(10) . ?
C12 C11 1.390(10) . ?
C35 C34 1.495(10) . ?
C37 C36 1.403(10) . ?
C37 C38 1.382(10) . ?
C2 C3 1.391(10) . ?
C34 C29 1.403(10) . ?
C34 C33 1.392(10) . ?
C9 C10 1.398(10) . ?
C30 C31 1.393(10) . ?
C30 C29 1.404(10) . ?
C11 C10 1.375(10) . ?
C5 C4 1.397(10) . ?
C31 C32 1.373(11) . ?
C36 C41 1.399(10) . ?
C39 C40 1.385(11) . ?
C39 C38 1.385(11) . ?
C16 C17 1.391(10) . ?
C32 C33 1.383(11) . ?
C19 C18 1.386(11) . ?
C17 C18 1.390(11) . ?
C4 C3 1.375(10) . ?
C40 C41 1.382(10) . ?
C41 C42 1.512(10) . ?
C23 C22 1.430(12) . ?
C23 C24 1.380(12) . ?
C26 C25 1.390(12) . ?
C26 C27 1.379(11) . ?
C22 C27 1.389(11) . ?
C25 C24 1.403(12) . ?
C27 C28 1.497(12) . ?

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 Sb1 I5 93.710(19) . 2_576 ?
I1 Sb1 I4 91.004(18) . 2_576 ?
I1 Sb1 I4 174.99(2) . . ?
I1 Sb1 I3 91.022(19) . . ?
I5 Sb1 I4 85.718(17) 2_576 2_576 ?
I5 Sb1 I4 87.809(18) 2_576 . ?
I5 Sb1 I3 175.21(2) 2_576 . ?
I4 Sb1 I4 84.340(17) . 2_576 ?
I3 Sb1 I4 94.964(18) . 2_576 ?
I3 Sb1 I4 87.539(18) . . ?
I2 Sb1 I1 90.97(2) . . ?
I2 Sb1 I5 89.57(2) . 2_576 ?
I2 Sb1 I4 93.82(2) . . ?
I2 Sb1 I4 175.00(2) . 2_576 ?
I2 Sb1 I3 89.59(2) . . ?
Ag1 I5 Sb1 91.138(19) . 2_576 ?
Ag1 I4 Sb1 83.579(19) . . ?
Ag1 I3 Sb1 88.10(2) . . ?
I4 Ag1 I5 97.95(2) . . ?
I3 Ag1 I5 111.94(2) . . ?
I3 Ag1 I4 98.34(2) . . ?
P1 Ag1 I5 105.09(5) . . ?
P1 Ag1 I4 126.05(5) . . ?
P1 Ag1 I3 116.11(5) . . ?
C8 P1 Ag1 110.1(2) . . ?
C15 P1 Ag1 116.2(2) . . ?
C15 P1 C8 105.9(3) . . ?
C15 P1 C1 101.4(3) . . ?
C1 P1 Ag1 119.9(2) . . ?
C1 P1 C8 101.5(3) . . ?
C36 P2 C22 106.5(4) . . ?
C29 P2 C36 112.3(3) . . ?
C29 P2 C22 109.7(4) . . ?
C1 C6 C7 122.0(6) . . ?
C5 C6 C1 118.3(6) . . ?
C5 C6 C7 119.6(6) . . ?
C8 C13 C14 123.1(6) . . ?
C12 C13 C14 118.6(6) . . ?
C12 C13 C8 118.3(7) . . ?
C13 C8 P1 118.5(5) . . ?
C9 C8 P1 121.4(5) . . ?
C9 C8 C13 119.9(6) . . ?
C20 C15 P1 119.7(5) . . ?
C16 C15 P1 119.9(5) . . ?
C16 C15 C20 120.2(6) . . ?
C6 C1 P1 120.6(5) . . ?
C2 C1 P1 120.2(6) . . ?
C2 C1 C6 119.0(6) . . ?
C15 C20 C21 122.2(7) . . ?
C19 C20 C15 117.3(7) . . ?
C19 C20 C21 120.4(6) . . ?
C11 C12 C13 121.2(7) . . ?
C38 C37 C36 119.2(7) . . ?
C3 C2 C1 121.5(7) . . ?
C29 C34 C35 122.5(7) . . ?
C33 C34 C35 119.8(7) . . ?
C33 C34 C29 117.7(7) . . ?
C8 C9 C10 121.4(7) . . ?
C31 C30 C29 120.2(7) . . ?
C10 C11 C12 120.4(7) . . ?
C6 C5 C4 121.7(7) . . ?
C32 C31 C30 118.0(7) . . ?
C37 C36 P2 118.4(5) . . ?
C41 C36 P2 118.7(6) . . ?
C41 C36 C37 122.0(7) . . ?
C40 C39 C38 120.8(7) . . ?
C15 C16 C17 121.4(7) . . ?
C31 C32 C33 122.6(7) . . ?
C18 C19 C20 122.4(7) . . ?
C11 C10 C9 118.9(7) . . ?
C18 C17 C16 118.9(7) . . ?
C3 C4 C5 119.9(7) . . ?
C41 C40 C39 121.6(7) . . ?
C34 C29 P2 121.4(6) . . ?
C34 C29 C30 121.0(7) . . ?
C30 C29 P2 117.6(6) . . ?
C4 C3 C2 119.5(7) . . ?
C32 C33 C34 120.4(8) . . ?
C19 C18 C17 119.6(7) . . ?
C37 C38 C39 119.3(7) . . ?
C36 C41 C42 122.3(7) . . ?
C40 C41 C36 117.1(7) . . ?
C40 C41 C42 120.6(7) . . ?
C24 C23 C22 119.0(8) . . ?
C27 C26 C25 120.5(9) . . ?
C23 C22 P2 116.4(6) . . ?
C27 C22 P2 122.5(7) . . ?
C27 C22 C23 121.1(8) . . ?
C26 C25 C24 121.2(9) . . ?
C26 C27 C22 118.9(9) . . ?
C26 C27 C28 119.4(8) . . ?
C22 C27 C28 121.6(9) . . ?
C23 C24 C25 119.2(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_jmx058_61
_database_code_depnum_ccdc_archive 'CCDC 2102786'
loop_
_audit_author_name
_audit_author_address
'Jakob Moebs'
;Philipps University Marburg
Germany
;
_audit_update_record             
;
2021-10-08 deposited with the CCDC.	2021-10-21 downloaded from the CCDC.
;
_audit_creation_date             2021-01-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H30 Bi2 Cu2 I10 P2, 2(C16 H36 N)'
_chemical_formula_sum            'C68 H102 Bi2 Cu2 I10 N2 P2'
_chemical_formula_weight         2823.49
_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 0.0181 0.0091 '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 -4.0111 8.9310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   19.5215(6)
_cell_length_b                   18.4350(5)
_cell_length_c                   24.6449(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8869.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22900
_cell_measurement_temperature    273
_cell_measurement_theta_max      71.77
_cell_measurement_theta_min      3.59
_shelx_estimated_absorpt_T_max   0.348
_shelx_estimated_absorpt_T_min   0.326
_exptl_absorpt_coefficient_mu    36.117
_exptl_absorpt_correction_T_max  0.0952
_exptl_absorpt_correction_T_min  0.0288
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.115
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5232
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.037
_exptl_crystal_size_min          0.037
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0812
_diffrn_reflns_av_unetI/netI     0.0791
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            48412
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.498
_diffrn_reflns_theta_max         67.498
_diffrn_reflns_theta_min         3.587
_diffrn_ambient_temperature      273.0
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  Stoe_Stadivari_Cu
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4080
_reflns_number_total             7962
_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       'X-Area Recipe 1.34.0.0 (STOE, 2019)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.154.0 (STOE, 2019)'
_computing_data_reduction        
'X-Area Integrate 1.77.0.0 (STOE, 2019) X-Area LANA 1.77.1.0 (STOE, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.780
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.748
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         7962
_refine_ls_number_restraints     308
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0363
_refine_ls_restrained_S_all      0.763
_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)+(0.0444P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0872
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1-C9 \\sim N1-C5 \\sim N1-C13 \\sim N1-C1
 with sigma of 0.02
 C1-C2 \\sim C2-C3 \\sim C3-C4 \\sim C5-C6 \\sim C6-C7 \\sim C7-C8 \\sim C9-C10
\\sim C10-C11 \\sim C11-C12 ~
 C13-C14 \\sim C14-C15 \\sim C15-C16
 with sigma of 0.02
 N1-C2 \\sim N1-C6 \\sim N1-C10 \\sim N1-C14
 with sigma of 0.04
 C1-C3 \\sim C5-C7 \\sim C9-C11 \\sim C13-C15
 with sigma of 0.04
 C2-C4 \\sim C6-C8 \\sim C10-C12 \\sim C14-C16
 with sigma of 0.04
 C8-C7 \\sim C8A-C7A
 with sigma of 0.02
 C5-C6 \\sim C5-C6A
 with sigma of 0.02
 C7-C6 \\sim C7A-C6A
 with sigma of 0.02
 C8-C6 \\sim C8A-C6A
 with sigma of 0.04
 C5-C7 \\sim C5-C7A
 with sigma of 0.04
 C15-C14 \\sim C15A-C14A
 with sigma of 0.02
 C15-C16 \\sim C15A-C16A
 with sigma of 0.02
 C13-C14 \\sim C13-C14A
 with sigma of 0.02
 C15-C13 \\sim C15A-C13
 with sigma of 0.04
 C14-C16 \\sim C14A-C16A
 with sigma of 0.04
3. Rigid bond restraints
 C26, C25, C24, C23, C28, C27
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C9, C10, C11, C12
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C24 \\sim C23 \\sim C28 \\sim C27 \\sim C26 \\sim C25: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
C10 \\sim C11 \\sim C12: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04
5. Rigid body (RIGU) restrains
 N1, C1, C2, C3, C4
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 N1, C9, C10, C11, C12
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 N1, C5, C6, C7, C8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1, C13, C14, C15, C16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(C8A)=Sof(H8AA)=
 Sof(H8AB)=Sof(H8AC)=1-FVAR(1)
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C6)=Sof(H6A)=
 Sof(H6B)=FVAR(1)
 Sof(C14A)=Sof(H14C)=Sof(H14D)=Sof(C15A)=Sof(H15C)=Sof(H15D)=Sof(C16A)=
 Sof(H16D)=Sof(H16E)=Sof(H16F)=1-FVAR(2)
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(C16)=Sof(H16A)=
 Sof(H16B)=Sof(H16C)=FVAR(2)
7.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C9(H9A,H9B), C1(H1A,H1B), C5(H5A,H5B), C7(H7A,
 H7B), C3(H3A,H3B), C2(H2A,H2B), C6(H6A,H6B), C15(H15A,H15B), C13(H13A,H13B),
 C14(H14A,H14B), C6A(H6AA,H6AB), C7A(H7AA,H7AB), C14A(H14C,H14D), C15A(H15C,
 H15D)
7.b Aromatic/amide H refined with riding coordinates:
 C30(H30), C34(H34), C33(H33), C32(H32), C18(H18), C31(H31), C22(H22),
 C27(H27), C19(H19), C28(H28), C21(H21), C20(H20), C26(H26), C24(H24), C25(H25)
7.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C4(H4A,H4B,H4C), C16(H16A,H16B,H16C),
 C8A(H8AA,H8AB,H8AC), C16A(H16D,H16E,H16F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.52310(2) 0.47178(2) 0.40595(2) 0.05821(11) Uani 1 1 d . . . . .
I4 I 0.58180(3) 0.42540(3) 0.52648(2) 0.06030(17) Uani 1 1 d . . . . .
I5 I 0.59006(4) 0.64263(3) 0.58099(3) 0.0739(2) Uani 1 1 d . . . . .
I3 I 0.62865(4) 0.59398(4) 0.41591(3) 0.0795(2) Uani 1 1 d . . . . .
I2 I 0.61760(5) 0.36962(4) 0.35361(3) 0.0993(3) Uani 1 1 d . . . . .
I1 I 0.47125(5) 0.52528(5) 0.30295(3) 0.1118(3) Uani 1 1 d . . . . .
Cu1 Cu 0.65489(7) 0.55046(7) 0.51620(6) 0.0689(4) Uani 1 1 d . . . . .
P1 P 0.76407(13) 0.52979(13) 0.53867(9) 0.0577(6) Uani 1 1 d . . . . .
C29 C 0.8288(5) 0.5911(5) 0.5137(4) 0.062(3) Uani 1 1 d . . . . .
C30 C 0.8096(6) 0.6634(5) 0.5075(4) 0.073(3) Uani 1 1 d . . . . .
H30 H 0.764635 0.677321 0.514220 0.088 Uiso 1 1 calc R . . . .
C23 C 0.7807(5) 0.5283(5) 0.6125(4) 0.067(2) Uani 1 1 d . U . . .
C17 C 0.7945(5) 0.4411(4) 0.5164(4) 0.058(2) Uani 1 1 d . . . . .
C34 C 0.8939(6) 0.5736(6) 0.5003(4) 0.080(3) Uani 1 1 d . . . . .
H34 H 0.906482 0.525027 0.502005 0.096 Uiso 1 1 calc R . . . .
C33 C 0.9427(6) 0.6231(6) 0.4842(5) 0.089(3) Uani 1 1 d . . . . .
H33 H 0.987121 0.608198 0.476272 0.107 Uiso 1 1 calc R . . . .
N1 N 0.6719(5) 0.7405(5) 0.2524(3) 0.107(3) Uani 1 1 d D U . . .
C32 C 0.9248(7) 0.6939(7) 0.4801(5) 0.097(4) Uani 1 1 d . . . . .
H32 H 0.957149 0.728380 0.469914 0.116 Uiso 1 1 calc R . . . .
C18 C 0.7666(6) 0.4121(6) 0.4703(4) 0.079(3) Uani 1 1 d . . . . .
H18 H 0.734354 0.437976 0.450394 0.095 Uiso 1 1 calc R . . . .
C31 C 0.8575(7) 0.7150(7) 0.4913(5) 0.092(4) Uani 1 1 d . . . . .
H31 H 0.844661 0.763395 0.487887 0.111 Uiso 1 1 calc R . . . .
C22 C 0.8426(6) 0.4011(6) 0.5464(5) 0.086(3) Uani 1 1 d . . . . .
H22 H 0.861397 0.419571 0.578190 0.103 Uiso 1 1 calc R . . . .
C27 C 0.7357(7) 0.5065(7) 0.7019(4) 0.103(4) Uani 1 1 d . U . . .
H27 H 0.699654 0.493125 0.724404 0.124 Uiso 1 1 calc R . . . .
C19 C 0.7879(7) 0.3414(7) 0.4533(5) 0.095(4) Uani 1 1 d . . . . .
H19 H 0.768933 0.320179 0.422512 0.114 Uiso 1 1 calc R . . . .
C28 C 0.7274(6) 0.5077(6) 0.6466(4) 0.091(3) Uani 1 1 d . U . . .
H28 H 0.685463 0.494587 0.631681 0.110 Uiso 1 1 calc R . . . .
C21 C 0.8611(7) 0.3342(6) 0.5273(6) 0.102(4) Uani 1 1 d . . . . .
H21 H 0.892991 0.307283 0.546791 0.123 Uiso 1 1 calc R . . . .
C20 C 0.8354(7) 0.3064(6) 0.4823(7) 0.105(5) Uani 1 1 d . . . . .
H20 H 0.850822 0.261369 0.470473 0.126 Uiso 1 1 calc R . . . .
C26 C 0.7964(8) 0.5247(8) 0.7228(5) 0.109(4) Uani 1 1 d . U . . .
H26 H 0.802004 0.521968 0.760197 0.131 Uiso 1 1 calc R . . . .
C8 C 0.8197(12) 0.6031(9) 0.3428(9) 0.091(8) Uiso 0.607(15) 1 d D U P A 1
H8A H 0.843338 0.600262 0.308679 0.136 Uiso 0.607(15) 1 calc GR . P A 1
H8B H 0.778208 0.575308 0.340871 0.136 Uiso 0.607(15) 1 calc GR . P A 1
H8C H 0.848472 0.583977 0.370980 0.136 Uiso 0.607(15) 1 calc GR . P A 1
C10 C 0.5578(8) 0.7280(9) 0.2021(6) 0.174(6) Uani 1 1 d D U . . .
H10A H 0.581466 0.738359 0.168360 0.209 Uiso 1 1 calc R . . . .
H10B H 0.540051 0.773503 0.216055 0.209 Uiso 1 1 calc R . . . .
C11 C 0.4987(8) 0.6777(8) 0.1907(6) 0.151(5) Uani 1 1 d D U . . .
H11A H 0.481175 0.659952 0.225006 0.181 Uiso 1 1 calc R . . . .
H11B H 0.462486 0.705475 0.173547 0.181 Uiso 1 1 calc R . . . .
C24 C 0.8413(7) 0.5508(8) 0.6345(5) 0.124(5) Uani 1 1 d . U . . .
H24 H 0.876050 0.568340 0.612311 0.149 Uiso 1 1 calc R . . . .
C25 C 0.8509(8) 0.5474(9) 0.6919(5) 0.138(5) Uani 1 1 d . U . . .
H25 H 0.892506 0.560001 0.707752 0.166 Uiso 1 1 calc R . . . .
C9 C 0.6075(6) 0.6982(7) 0.2415(6) 0.123(5) Uani 1 1 d D U . . .
H9A H 0.620821 0.650337 0.228963 0.148 Uiso 1 1 calc R . . . .
H9B H 0.583896 0.691809 0.275787 0.148 Uiso 1 1 calc R . . . .
C1 C 0.6501(8) 0.8119(7) 0.2730(6) 0.147(6) Uani 1 1 d D U . . .
H1A H 0.691149 0.839103 0.281870 0.176 Uiso 1 1 calc R . . . .
H1B H 0.627705 0.837261 0.243440 0.176 Uiso 1 1 calc R . . . .
C5 C 0.7105(7) 0.6972(9) 0.2947(5) 0.146(6) Uani 1 1 d D U . . .
H5A H 0.682999 0.695473 0.327459 0.175 Uiso 1 1 calc R . . A 1
H5B H 0.715309 0.647791 0.281667 0.175 Uiso 1 1 calc R . . A 1
C12 C 0.5141(11) 0.6163(11) 0.1568(8) 0.223(9) Uani 1 1 d D U . . .
H12A H 0.504075 0.628070 0.119677 0.334 Uiso 1 1 calc GR . . . .
H12B H 0.486836 0.575656 0.167871 0.334 Uiso 1 1 calc GR . . . .
H12C H 0.561805 0.604350 0.160179 0.334 Uiso 1 1 calc GR . . . .
C7 C 0.8031(11) 0.6796(10) 0.3548(7) 0.104(7) Uiso 0.607(15) 1 d D U P A 1
H7A H 0.843918 0.702706 0.369105 0.125 Uiso 0.607(15) 1 calc R . P A 1
H7B H 0.768795 0.680377 0.383307 0.125 Uiso 0.607(15) 1 calc R . P A 1
C3 C 0.5919(12) 0.8911(10) 0.3375(7) 0.224(10) Uani 1 1 d D U . . .
H3A H 0.635449 0.912038 0.348278 0.269 Uiso 1 1 calc R . . . .
H3B H 0.575855 0.918135 0.306218 0.269 Uiso 1 1 calc R . . . .
C2 C 0.6044(10) 0.8154(10) 0.3203(7) 0.205(9) Uani 1 1 d D U . . .
H2A H 0.624655 0.788555 0.350120 0.246 Uiso 1 1 calc R . . . .
H2B H 0.561023 0.792579 0.311337 0.246 Uiso 1 1 calc R . . . .
C6 C 0.7775(9) 0.7238(9) 0.3088(7) 0.089(7) Uiso 0.607(15) 1 d D U P A 1
H6A H 0.774898 0.774482 0.319265 0.107 Uiso 0.607(15) 1 calc R . P A 1
H6B H 0.808225 0.719581 0.278072 0.107 Uiso 0.607(15) 1 calc R . P A 1
C4 C 0.5428(13) 0.9024(16) 0.3821(9) 0.316(16) Uani 1 1 d D U . . .
H4A H 0.501969 0.924613 0.368117 0.474 Uiso 1 1 calc GR . . . .
H4B H 0.562923 0.933464 0.408999 0.474 Uiso 1 1 calc GR . . . .
H4C H 0.531529 0.856537 0.398199 0.474 Uiso 1 1 calc GR . . . .
C15 C 0.7823(12) 0.7128(16) 0.1245(9) 0.182(14) Uiso 0.604(16) 1 d D U P B 1
H15A H 0.782554 0.675943 0.096375 0.218 Uiso 0.604(16) 1 calc R . P B 1
H15B H 0.766630 0.757677 0.108127 0.218 Uiso 0.604(16) 1 calc R . P B 1
C13 C 0.7150(8) 0.7485(9) 0.2023(5) 0.145(6) Uani 1 1 d D U . . .
H13A H 0.692426 0.784645 0.180031 0.175 Uiso 1 1 calc R . . B 1
H13B H 0.757870 0.769965 0.214106 0.175 Uiso 1 1 calc R . . B 1
C14 C 0.7330(12) 0.6911(11) 0.1669(9) 0.134(10) Uiso 0.604(16) 1 d D U P B 1
H14A H 0.691761 0.672904 0.149599 0.161 Uiso 0.604(16) 1 calc R . P B 1
H14B H 0.752593 0.651863 0.187971 0.161 Uiso 0.604(16) 1 calc R . P B 1
C16 C 0.8525(12) 0.7231(15) 0.1440(10) 0.126(9) Uiso 0.604(16) 1 d D U P B 1
H16A H 0.880145 0.742722 0.115381 0.189 Uiso 0.604(16) 1 calc GR . P B 1
H16B H 0.870987 0.677267 0.155336 0.189 Uiso 0.604(16) 1 calc GR . P B 1
H16C H 0.852294 0.756026 0.174207 0.189 Uiso 0.604(16) 1 calc GR . P B 1
C6A C 0.7582(15) 0.6366(14) 0.2988(10) 0.100(11) Uiso 0.393(15) 1 d D . P A 2
H6AA H 0.791638 0.642872 0.270063 0.120 Uiso 0.393(15) 1 calc R . P A 2
H6AB H 0.732512 0.593097 0.290179 0.120 Uiso 0.393(15) 1 calc R . P A 2
C7A C 0.7970(16) 0.6210(14) 0.3488(12) 0.082(11) Uiso 0.393(15) 1 d D . P A 2
H7AA H 0.769449 0.634650 0.379907 0.098 Uiso 0.393(15) 1 calc R . P A 2
H7AB H 0.838135 0.650579 0.349226 0.098 Uiso 0.393(15) 1 calc R . P A 2
C8A C 0.817(2) 0.5436(15) 0.3540(14) 0.129(14) Uiso 0.393(15) 1 d D . P A 2
H8AA H 0.846107 0.530365 0.324339 0.194 Uiso 0.393(15) 1 calc GR . P A 2
H8AB H 0.776324 0.513919 0.353314 0.194 Uiso 0.393(15) 1 calc GR . P A 2
H8AC H 0.840531 0.536350 0.387638 0.194 Uiso 0.393(15) 1 calc GR . P A 2
C14A C 0.7898(10) 0.7649(19) 0.2024(11) 0.114(13) Uiso 0.396(16) 1 d D . P B 2
H14C H 0.795398 0.812155 0.219055 0.136 Uiso 0.396(16) 1 calc R . P B 2
H14D H 0.811454 0.729974 0.226347 0.136 Uiso 0.396(16) 1 calc R . P B 2
C15A C 0.8292(14) 0.765(3) 0.1515(13) 0.146(17) Uiso 0.396(16) 1 d D . P B 2
H15C H 0.818621 0.809914 0.132254 0.175 Uiso 0.396(16) 1 calc R . P B 2
H15D H 0.813487 0.725416 0.129215 0.175 Uiso 0.396(16) 1 calc R . P B 2
C16A C 0.9046(15) 0.760(3) 0.1566(17) 0.18(2) Uiso 0.396(16) 1 d D . P B 2
H16D H 0.921656 0.725299 0.130902 0.274 Uiso 0.396(16) 1 calc GR . P B 2
H16E H 0.916208 0.744566 0.192708 0.274 Uiso 0.396(16) 1 calc GR . P B 2
H16F H 0.924874 0.806487 0.149653 0.274 Uiso 0.396(16) 1 calc GR . P B 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 I4 3.2495(7) 5_666 ?
Bi1 I4 3.2965(7) . ?
Bi1 I5 3.0711(7) 5_666 ?
Bi1 I3 3.0628(8) . ?
Bi1 I2 2.9349(9) . ?
Bi1 I1 2.9054(8) . ?
I4 Cu1 2.7229(15) . ?
I5 Cu1 2.6530(16) . ?
I3 Cu1 2.6485(15) . ?
Cu1 P1 2.235(3) . ?
P1 C29 1.803(10) . ?
P1 C23 1.848(9) . ?
P1 C17 1.824(9) . ?
C29 C30 1.394(12) . ?
C29 C34 1.352(14) . ?
C30 C31 1.391(15) . ?
C23 C28 1.390(14) . ?
C23 C24 1.367(15) . ?
C17 C18 1.367(13) . ?
C17 C22 1.404(14) . ?
C34 C33 1.378(14) . ?
C33 C32 1.356(15) . ?
N1 C9 1.502(11) . ?
N1 C1 1.474(11) . ?
N1 C5 1.515(11) . ?
N1 C13 1.502(11) . ?
C32 C31 1.398(17) . ?
C18 C19 1.431(15) . ?
C22 C21 1.368(14) . ?
C27 C28 1.373(13) . ?
C27 C26 1.334(17) . ?
C19 C20 1.338(17) . ?
C21 C20 1.321(17) . ?
C26 C25 1.374(18) . ?
C8 C7 1.477(14) . ?
C10 C11 1.507(12) . ?
C10 C9 1.478(12) . ?
C11 C12 1.438(13) . ?
C24 C25 1.428(16) . ?
C1 C2 1.470(13) . ?
C5 C6 1.439(13) . ?
C5 C6A 1.457(14) . ?
C7 C6 1.483(13) . ?
C3 C2 1.480(14) . ?
C3 C4 1.473(14) . ?
C15 C14 1.475(14) . ?
C15 C16 1.465(15) . ?
C13 C14 1.415(13) . ?
C13 C14A 1.490(14) . ?
C6A C7A 1.474(14) . ?
C7A C8A 1.484(15) . ?
C14A C15A 1.472(15) . ?
C15A C16A 1.481(15) . ?

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 I4 84.757(18) 5_666 . ?
I5 Bi1 I4 83.892(19) 5_666 5_666 ?
I5 Bi1 I4 88.715(19) 5_666 . ?
I3 Bi1 I4 87.36(2) . 5_666 ?
I3 Bi1 I4 83.378(18) . . ?
I3 Bi1 I5 168.71(2) . 5_666 ?
I2 Bi1 I4 174.65(2) . 5_666 ?
I2 Bi1 I4 90.64(2) . . ?
I2 Bi1 I5 93.29(2) . 5_666 ?
I2 Bi1 I3 94.84(3) . . ?
I1 Bi1 I4 91.73(2) . 5_666 ?
I1 Bi1 I4 175.15(3) . . ?
I1 Bi1 I5 94.25(3) . 5_666 ?
I1 Bi1 I3 93.13(2) . . ?
I1 Bi1 I2 93.02(3) . . ?
Bi1 I4 Bi1 95.243(18) 5_666 . ?
Cu1 I4 Bi1 83.34(3) . 5_666 ?
Cu1 I4 Bi1 83.04(3) . . ?
Cu1 I5 Bi1 88.07(4) . 5_666 ?
Cu1 I3 Bi1 88.97(4) . . ?
I5 Cu1 I4 103.67(5) . . ?
I3 Cu1 I4 104.00(5) . . ?
I3 Cu1 I5 105.99(5) . . ?
P1 Cu1 I4 109.41(8) . . ?
P1 Cu1 I5 114.52(8) . . ?
P1 Cu1 I3 117.86(9) . . ?
C29 P1 Cu1 118.5(3) . . ?
C29 P1 C23 102.8(4) . . ?
C29 P1 C17 103.4(4) . . ?
C23 P1 Cu1 114.4(4) . . ?
C17 P1 Cu1 112.9(3) . . ?
C17 P1 C23 103.0(4) . . ?
C30 C29 P1 116.7(8) . . ?
C34 C29 P1 126.3(8) . . ?
C34 C29 C30 116.9(10) . . ?
C31 C30 C29 120.4(11) . . ?
C28 C23 P1 117.9(8) . . ?
C24 C23 P1 122.6(9) . . ?
C24 C23 C28 119.3(9) . . ?
C18 C17 P1 118.1(8) . . ?
C18 C17 C22 119.9(9) . . ?
C22 C17 P1 122.0(8) . . ?
C29 C34 C33 124.3(10) . . ?
C32 C33 C34 118.7(11) . . ?
C9 N1 C5 105.4(9) . . ?
C1 N1 C9 106.5(11) . . ?
C1 N1 C5 112.1(11) . . ?
C1 N1 C13 110.9(10) . . ?
C13 N1 C9 111.9(10) . . ?
C13 N1 C5 109.8(10) . . ?
C33 C32 C31 119.7(11) . . ?
C17 C18 C19 119.0(10) . . ?
C30 C31 C32 119.8(12) . . ?
C21 C22 C17 117.9(11) . . ?
C26 C27 C28 118.9(12) . . ?
C20 C19 C18 118.9(12) . . ?
C27 C28 C23 121.1(11) . . ?
C20 C21 C22 122.6(12) . . ?
C21 C20 C19 121.7(12) . . ?
C27 C26 C25 123.4(12) . . ?
C9 C10 C11 113.3(11) . . ?
C12 C11 C10 115.7(15) . . ?
C23 C24 C25 119.7(12) . . ?
C26 C25 C24 117.4(13) . . ?
C10 C9 N1 118.2(10) . . ?
C2 C1 N1 119.2(13) . . ?
C6 C5 N1 116.1(12) . . ?
C6A C5 N1 140.3(15) . . ?
C8 C7 C6 116.5(15) . . ?
C4 C3 C2 117.0(19) . . ?
C1 C2 C3 111.6(15) . . ?
C5 C6 C7 107.6(13) . . ?
C16 C15 C14 114.4(19) . . ?
C14 C13 N1 124.9(14) . . ?
C14A C13 N1 124.6(16) . . ?
C13 C14 C15 113.3(17) . . ?
C5 C6A C7A 122.4(19) . . ?
C6A C7A C8A 113(2) . . ?
C15A C14A C13 121(2) . . ?
C14A C15A C16A 117(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_jhx243_176
_database_code_depnum_ccdc_archive 'CCDC 2102780'
loop_
_audit_author_name
_audit_author_address
'Jakob Moebs'
;Philipps University Marburg
Germany
;
_audit_update_record             
;
2021-10-08 deposited with the CCDC.	2021-10-21 downloaded from the CCDC.
;
_audit_creation_date             2019-07-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'1(C21 H21 Bi1 Cu1 I6 P1), 1(Bi3 I12), 1(Bi1 I3), 3(C27 H30 Cu1 N3 P1), 2(C21 H22 P1)'
_chemical_formula_sum            'C144 H155 Bi5 Cu4 I21 N9 P6'
_chemical_formula_weight         6161.60
_chemical_absolute_configuration ?
_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'
P P 0.1023 0.0942 '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      hexagonal
_space_group_IT_number           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'

_cell_length_a                   14.9871(5)
_cell_length_b                   14.9871(5)
_cell_length_c                   44.5600(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     8667.8(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9861
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.93
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.700
_shelx_estimated_absorpt_T_min   0.224
_exptl_absorpt_coefficient_mu    9.378
_exptl_absorpt_correction_T_max  0.0097
_exptl_absorpt_correction_T_min  0.0011
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1278 before and 0.0779 after correction.
The Ratio of minimum to maximum transmission is 0.1134.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.361
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5632
_exptl_crystal_size_max          0.228
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.041
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0992
_diffrn_reflns_av_unetI/netI     0.0837
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            71055
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_min         2.409
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.968
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                8121
_reflns_number_total             10523
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'Bruker AXS APEX3 v2018.7-2'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.092
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.203
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.214(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         10523
_refine_ls_number_restraints     219
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0456
_refine_ls_restrained_S_all      1.045
_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)+(0.0210P)²+13.2858P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0766
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.786(7)
 0.214(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All P(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 P2-H2
 1.298 with sigma of 0.02
 P5-H5A
 1.298 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C8) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim
Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of 0.001 and sigma
for terminal atoms of 0.002
Uanis(C26) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C23)
\\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C40) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C37)
\\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C35) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C33) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C30)
\\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C34) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C34) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C17) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C14)
\\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C12) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C20) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(N3) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C26) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of
0.0002
5.a Ternary CH refined with riding coordinates:
 P5(H5A), P2(H2)
5.b Aromatic/amide H refined with riding coordinates:
 C31(H31), C39(H39), C7(H7), C25(H25), C5(H5), C38(H38), C26(H26), C4(H4),
 C32(H32), C44(H44), C29(H29), C46(H46), C6(H6), C24(H24), C16(H16), C37(H37),
 C30(H30), C13(H13), C14(H14), C40(H40), C45(H45), C43(H43), C23(H23), C15(H15)
5.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C48(H48A,H48B,H48C), C2(H2A,H2B,H2C), C34(H34A,H34B,
 H34C), C41(H41A,H41B,H41C), C11(H11A,H11B,H11C), C27(H27A,H27B,H27C), C9(H9A,
 H9B,H9C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Bi5 Bi 0.000000 1.000000 0.34485(3) 0.0151(3) Uani 1 3 d S T P . .
Bi2 Bi 0.333333 0.666667 0.63294(3) 0.0161(3) Uani 1 3 d S T P . .
Bi3 Bi 0.333333 0.666667 0.54204(3) 0.0198(3) Uani 1 3 d S T P . .
Bi4 Bi 0.000000 1.000000 0.43903(3) 0.0194(3) Uani 1 3 d S T P . .
Bi1 Bi 0.333333 0.666667 0.72208(3) 0.0193(3) Uani 1 3 d S T P . .
I3 I 0.40597(9) 0.85298(8) 0.59378(3) 0.0180(3) Uani 1 1 d . . . . .
I2 I 0.22881(8) 0.75855(8) 0.67515(3) 0.0178(3) Uani 1 1 d . . . . .
I6 I -0.07817(9) 0.81191(9) 0.38488(3) 0.0195(3) Uani 1 1 d . . . . .
I4 I 0.20391(9) 0.72624(9) 0.50936(3) 0.0206(3) Uani 1 1 d . . . . .
I7 I 0.10379(9) 0.92198(9) 0.29907(3) 0.0218(3) Uani 1 1 d . . . . .
I5 I 0.12519(9) 0.94042(9) 0.47358(3) 0.0222(3) Uani 1 1 d . . . . .
I1 I 0.44406(10) 0.58745(10) 0.75564(3) 0.0325(3) Uani 1 1 d . . . . .
Cu2 Cu -0.333333 0.333333 0.73459(9) 0.0216(10) Uani 1 3 d S T P . .
Cu4 Cu 0.000000 1.000000 0.26853(9) 0.0209(10) Uani 1 3 d S T P . .
Cu1 Cu 0.666667 1.333333 0.36802(8) 0.0155(9) Uani 1 3 d S T P . .
Cu3 Cu -0.333333 0.333333 0.62168(9) 0.0212(10) Uani 1 3 d S T P . .
P4 P -0.333333 0.333333 0.57161(19) 0.0133(19) Uani 1 3 d S T P . .
P5 P 0.000000 1.000000 0.56207(19) 0.017(2) Uani 1 3 d DS T P . .
H5A H 0.000001 0.999997 0.539626 0.021 Uiso 1 3 calc DRS T P . .
P6 P 0.000000 1.000000 0.21746(19) 0.019(2) Uani 1 3 d S T P . .
P2 P 0.333333 0.666667 0.42740(18) 0.015(2) Uani 1 3 d DS T P . .
H2 H 0.333335 0.666664 0.449841 0.018 Uiso 1 3 calc DRS T P . .
P3 P -0.333333 0.333333 0.7863(2) 0.0195(19) Uani 1 3 d S T P . .
P1 P 0.666667 1.333333 0.4182(2) 0.0155(19) Uani 1 3 d S T P . .
N3 N -0.1931(11) 0.4115(11) 0.6419(3) 0.020(3) Uani 1 1 d . U . . .
C31 C 0.1252(13) 0.8048(14) 0.5999(4) 0.024(5) Uani 1 1 d . U . . .
H31 H 0.150873 0.763413 0.608033 0.029 Uiso 1 1 calc R . . . .
C20 C -0.0136(13) 0.4897(15) 0.6661(4) 0.032(5) Uani 1 1 d . U . . .
H20A H 0.023877 0.457698 0.657519 0.047 Uiso 1 1 calc GR . . . .
H20B H -0.020693 0.477912 0.687801 0.047 Uiso 1 1 calc GR . . . .
H20C H 0.024537 0.563942 0.662084 0.047 Uiso 1 1 calc GR . . . .
C19 C -0.1153(14) 0.4445(14) 0.6525(4) 0.023(4) Uani 1 1 d . U . . .
C39 C 0.1926(12) 0.8531(13) 0.3919(4) 0.022(4) Uani 1 1 d . U . . .
H39 H 0.161145 0.890332 0.384610 0.027 Uiso 1 1 calc R . . . .
C7 C 0.7167(12) 1.4967(12) 0.4587(4) 0.010(4) Uani 1 1 d . U . . .
H7 H 0.647719 1.456221 0.465562 0.012 Uiso 1 1 calc R . . . .
C25 C -0.4252(13) 0.5542(13) 0.5275(4) 0.018(4) Uani 1 1 d . U . . .
H25 H -0.443609 0.599954 0.518367 0.021 Uiso 1 1 calc R . . . .
C48 C -0.0708(12) 0.7681(13) 0.2310(4) 0.016(4) Uani 1 1 d . . . . .
H48A H -0.056748 0.812342 0.248611 0.024 Uiso 1 1 calc GR . . . .
H48B H -0.074607 0.703459 0.237096 0.024 Uiso 1 1 calc GR . . . .
H48C H -0.136506 0.753216 0.221999 0.024 Uiso 1 1 calc GR . . . .
C5 C 0.8801(14) 1.6518(15) 0.4621(4) 0.027(5) Uani 1 1 d . U . . .
H5 H 0.923702 1.717499 0.470720 0.033 Uiso 1 1 calc R . . . .
C38 C 0.1598(13) 0.7547(13) 0.3817(4) 0.023(5) Uani 1 1 d . U . . .
H38 H 0.108490 0.725701 0.366501 0.027 Uiso 1 1 calc R . . . .
C26 C -0.3532(12) 0.5899(13) 0.5495(3) 0.013(3) Uani 1 1 d . U . . .
H26 H -0.322779 0.659900 0.555525 0.015 Uiso 1 1 calc R . . . .
C4 C 0.9161(13) 1.6137(12) 0.4398(4) 0.018(4) Uani 1 1 d . U . . .
H4 H 0.985667 1.654575 0.433447 0.022 Uiso 1 1 calc R . . . .
C32 C 0.0546(13) 0.7665(13) 0.5760(4) 0.022(4) Uani 1 1 d . U . . .
H32 H 0.034038 0.700123 0.568090 0.027 Uiso 1 1 calc R . . . .
C1 C 0.4607(13) 1.2136(13) 0.3302(4) 0.014(4) Uani 1 1 d . U . . .
C44 C 0.1284(13) 0.8079(14) 0.1731(5) 0.032(5) Uani 1 1 d . . . . .
H44 H 0.155271 0.768596 0.164237 0.039 Uiso 1 1 calc R . . . .
C2 C 0.3712(13) 1.1611(14) 0.3102(5) 0.037(5) Uani 1 1 d . U . . .
H2A H 0.394634 1.171630 0.289333 0.055 Uiso 1 1 calc GR . . . .
H2B H 0.325486 1.189438 0.313287 0.055 Uiso 1 1 calc GR . . . .
H2C H 0.333899 1.087202 0.314755 0.055 Uiso 1 1 calc GR . . . .
C8 C 0.7509(12) 1.4567(12) 0.4358(4) 0.011(4) Uani 1 1 d . U . . .
C33 C 0.0158(12) 0.8224(12) 0.5643(4) 0.015(4) Uani 1 1 d . U . . .
C35 C 0.3138(12) 0.8436(13) 0.4251(4) 0.016(4) Uani 1 1 d . U . . .
C29 C 0.1213(12) 0.9599(14) 0.5991(4) 0.019(5) Uani 1 1 d . U . . .
H29 H 0.143269 1.026751 0.606822 0.023 Uiso 1 1 calc R . . . .
C46 C 0.1213(12) 0.9626(14) 0.1777(5) 0.026(4) Uani 1 1 d . . . . .
H46 H 0.145136 1.031516 0.171375 0.032 Uiso 1 1 calc R . . . .
C6 C 0.7776(13) 1.5909(12) 0.4716(4) 0.017(4) Uani 1 1 d . U . . .
H6 H 0.750767 1.615105 0.486835 0.020 Uiso 1 1 calc R . . . .
C21 C -0.3221(12) 0.5253(12) 0.5636(4) 0.016(4) Uani 1 1 d . U . . .
C36 C 0.2797(13) 0.7421(13) 0.4143(4) 0.019(4) Uani 1 1 d . U . . .
C34 C -0.0619(13) 0.7780(13) 0.5383(4) 0.021(4) Uani 1 1 d . U . . .
H34A H -0.030856 0.818675 0.520086 0.031 Uiso 1 1 calc GR . . . .
H34B H -0.124014 0.780905 0.543426 0.031 Uiso 1 1 calc GR . . . .
H34C H -0.080351 0.706306 0.534697 0.031 Uiso 1 1 calc GR . . . .
C28 C 0.0515(12) 0.9226(12) 0.5748(4) 0.016(4) Uani 1 1 d . U . . .
C22 C -0.3689(12) 0.4215(12) 0.5539(4) 0.013(4) Uani 1 1 d . U . . .
C3 C 0.8557(13) 1.5185(13) 0.4262(4) 0.015(4) Uani 1 1 d . U . . .
C41 C 0.3967(13) 0.8953(13) 0.4482(4) 0.026(5) Uani 1 1 d . . . . .
H41A H 0.385232 0.846786 0.464485 0.039 Uiso 1 1 calc GR . . . .
H41B H 0.395032 0.955307 0.456295 0.039 Uiso 1 1 calc GR . . . .
H41C H 0.463955 0.917755 0.438969 0.039 Uiso 1 1 calc GR . . . .
C24 C -0.4730(13) 0.4525(13) 0.5181(4) 0.019(4) Uani 1 1 d . U . . .
H24 H -0.523962 0.428058 0.502808 0.023 Uiso 1 1 calc R . . . .
C16 C -0.4727(12) 0.3487(14) 0.8250(4) 0.018(4) Uani 1 1 d . U . . .
H16 H -0.489207 0.281699 0.831450 0.021 Uiso 1 1 calc R . . . .
C37 C 0.2009(12) 0.6990(13) 0.3931(4) 0.017(4) Uani 1 1 d . U . . .
H37 H 0.175509 0.630011 0.386688 0.020 Uiso 1 1 calc R . . . .
C11 C -0.0474(13) 0.6437(13) 0.7298(5) 0.032(5) Uani 1 1 d . . . . .
H11A H 0.007158 0.660784 0.715043 0.048 Uiso 1 1 calc GR . . . .
H11B H -0.019757 0.648601 0.750089 0.048 Uiso 1 1 calc GR . . . .
H11C H -0.073056 0.692159 0.727925 0.048 Uiso 1 1 calc GR . . . .
C30 C 0.1579(13) 0.9010(14) 0.6115(4) 0.022(5) Uani 1 1 d . U . . .
H30 H 0.204874 0.926166 0.627881 0.026 Uiso 1 1 calc R . . . .
N2 N -0.1988(12) 0.4583(12) 0.7205(3) 0.028(4) Uani 1 1 d . . . . .
C12 C -0.3704(13) 0.4997(13) 0.7951(4) 0.018(4) Uani 1 1 d . U . . .
C27 C -0.2403(12) 0.5705(12) 0.5879(4) 0.024(4) Uani 1 1 d . . . . .
H27A H -0.213175 0.644939 0.589225 0.035 Uiso 1 1 calc GR . . . .
H27B H -0.184099 0.557399 0.582948 0.035 Uiso 1 1 calc GR . . . .
H27C H -0.270695 0.538277 0.607186 0.035 Uiso 1 1 calc GR . . . .
C13 C -0.4169(13) 0.5463(14) 0.8091(4) 0.025(5) Uani 1 1 d . U . . .
H13 H -0.395606 0.616065 0.804502 0.030 Uiso 1 1 calc R . . . .
C14 C -0.4944(15) 0.4943(15) 0.8297(4) 0.028(5) Uani 1 1 d . U . . .
H14 H -0.527414 0.527860 0.838594 0.034 Uiso 1 1 calc R . . . .
C47 C 0.0491(12) 0.9236(12) 0.1997(4) 0.015(4) Uani 1 1 d . . . . .
C42 C 0.0120(13) 0.8208(14) 0.2090(4) 0.027(5) Uani 1 1 d . . . . .
C40 C 0.2716(13) 0.8982(13) 0.4130(4) 0.022(4) Uani 1 1 d . U . . .
H40 H 0.296417 0.967452 0.419096 0.026 Uiso 1 1 calc R . . . .
C10 C -0.1322(14) 0.5383(15) 0.7246(4) 0.028(5) Uani 1 1 d . . . . .
C9 C 0.8977(14) 1.4808(14) 0.4020(4) 0.025(5) Uani 1 1 d . . . . .
H9A H 0.967767 1.534963 0.396941 0.038 Uiso 1 1 calc GR . . . .
H9B H 0.853766 1.463158 0.384196 0.038 Uiso 1 1 calc GR . . . .
H9C H 0.899140 1.419598 0.409070 0.038 Uiso 1 1 calc GR . . . .
C45 C 0.1630(14) 0.9079(15) 0.1635(4) 0.030(5) Uani 1 1 d . . . . .
H45 H 0.212836 0.938186 0.147975 0.036 Uiso 1 1 calc R . . . .
C43 C 0.0555(14) 0.7656(13) 0.1952(4) 0.027(5) Uani 1 1 d . . . . .
H43 H 0.033263 0.697120 0.201540 0.033 Uiso 1 1 calc R . . . .
N1 N 0.5318(11) 1.2546(11) 0.3463(4) 0.028(4) Uani 1 1 d . . . . .
C17 C -0.3986(12) 0.3977(13) 0.8034(4) 0.016(4) Uani 1 1 d . U . . .
C23 C -0.4439(12) 0.3875(13) 0.5317(4) 0.017(4) Uani 1 1 d . U . . .
H23 H -0.476435 0.317459 0.525631 0.021 Uiso 1 1 calc R . . . .
C15 C -0.5241(14) 0.3956(15) 0.8376(4) 0.026(5) Uani 1 1 d . U . . .
H15 H -0.578846 0.359390 0.851483 0.031 Uiso 1 1 calc R . . . .
C18 C -0.2920(14) 0.5572(13) 0.7714(4) 0.034(5) Uani 1 1 d . . . . .
H18A H -0.283428 0.626071 0.769081 0.051 Uiso 1 1 calc GR . . . .
H18B H -0.315029 0.519854 0.752338 0.051 Uiso 1 1 calc GR . . . .
H18C H -0.226080 0.563357 0.777207 0.051 Uiso 1 1 calc GR . . . .


_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
Bi5 I6 3.0326(14) 2_675 ?
Bi5 I6 3.0326(14) 3_465 ?
Bi5 I6 3.0326(14) . ?
Bi5 I7 3.1253(14) 2_675 ?
Bi5 I7 3.1254(14) . ?
Bi5 I7 3.1253(14) 3_465 ?
Bi2 I3 2.9980(14) . ?
Bi2 I3 2.9980(14) 2_665 ?
Bi2 I3 2.9979(14) 3_565 ?
Bi2 I2 3.1692(14) . ?
Bi2 I2 3.1691(15) 3_565 ?
Bi2 I2 3.1691(15) 2_665 ?
Bi3 I3 3.3552(15) 2_665 ?
Bi3 I3 3.3551(15) . ?
Bi3 I3 3.3551(15) 3_565 ?
Bi3 I4 2.9004(14) 2_665 ?
Bi3 I4 2.9004(14) . ?
Bi3 I4 2.9004(14) 3_565 ?
Bi4 I5 2.8919(14) 2_675 ?
Bi4 I5 2.8919(14) 3_465 ?
Bi4 I5 2.8919(14) . ?
Bi1 I2 3.2987(15) . ?
Bi1 I2 3.2988(15) 3_565 ?
Bi1 I2 3.2988(15) 2_665 ?
Bi1 I1 2.8932(14) 2_665 ?
Bi1 I1 2.8932(14) 3_565 ?
Bi1 I1 2.8931(14) . ?
I7 Cu4 2.731(2) . ?
Cu2 P3 2.304(10) . ?
Cu2 N2 2.046(15) . ?
Cu2 N2 2.046(15) 3_455 ?
Cu2 N2 2.046(15) 2_565 ?
Cu4 P6 2.276(9) . ?
Cu1 P1 2.234(10) . ?
Cu1 N1 2.008(16) . ?
Cu1 N1 2.008(16) 2_775 ?
Cu1 N1 2.008(16) 3_575 ?
Cu3 P4 2.231(10) . ?
Cu3 N3 2.035(14) 3_455 ?
Cu3 N3 2.035(14) . ?
Cu3 N3 2.035(14) 2_565 ?
P4 C22 1.831(17) 2_565 ?
P4 C22 1.831(17) . ?
P4 C22 1.831(17) 3_455 ?
P5 C28 1.778(16) 3_465 ?
P5 C28 1.778(16) 2_675 ?
P5 C28 1.778(16) . ?
P6 C47 1.822(16) . ?
P6 C47 1.822(16) 3_465 ?
P6 C47 1.822(16) 2_675 ?
P2 C36 1.782(17) . ?
P2 C36 1.782(17) 2_665 ?
P2 C36 1.782(17) 3_565 ?
P3 C17 1.848(17) 2_565 ?
P3 C17 1.848(17) . ?
P3 C17 1.848(17) 3_455 ?
P1 C8 1.815(16) 3_575 ?
P1 C8 1.815(17) . ?
P1 C8 1.815(16) 2_775 ?
N3 C19 1.12(2) . ?
C31 C32 1.40(2) . ?
C31 C30 1.37(2) . ?
C20 C19 1.46(2) . ?
C39 C38 1.38(2) . ?
C39 C40 1.39(2) . ?
C7 C8 1.40(2) . ?
C7 C6 1.37(2) . ?
C25 C26 1.35(2) . ?
C25 C24 1.39(2) . ?
C48 C42 1.46(2) . ?
C5 C4 1.38(2) . ?
C5 C6 1.40(2) . ?
C38 C37 1.36(2) . ?
C26 C21 1.41(2) . ?
C4 C3 1.39(2) . ?
C32 C33 1.34(2) . ?
C1 C2 1.47(2) . ?
C1 N1 1.17(2) . ?
C44 C45 1.39(2) . ?
C44 C43 1.37(3) . ?
C8 C3 1.43(2) . ?
C33 C34 1.54(2) . ?
C33 C28 1.40(2) . ?
C35 C36 1.42(2) . ?
C35 C41 1.50(2) . ?
C35 C40 1.37(2) . ?
C29 C28 1.41(2) . ?
C29 C30 1.37(2) . ?
C46 C47 1.36(2) . ?
C46 C45 1.41(2) . ?
C21 C22 1.42(2) . ?
C21 C27 1.52(2) . ?
C36 C37 1.39(2) . ?
C22 C23 1.39(2) . ?
C3 C9 1.49(2) . ?
C24 C23 1.39(2) . ?
C16 C17 1.37(2) . ?
C16 C15 1.40(2) . ?
C11 C10 1.47(2) . ?
N2 C10 1.13(2) . ?
C12 C13 1.36(2) . ?
C12 C17 1.42(2) . ?
C12 C18 1.49(2) . ?
C13 C14 1.38(3) . ?
C14 C15 1.36(2) . ?
C47 C42 1.41(2) . ?
C42 C43 1.42(2) . ?

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
I6 Bi5 I6 88.93(4) 2_675 3_465 ?
I6 Bi5 I6 88.93(4) 2_675 . ?
I6 Bi5 I6 88.93(4) 3_465 . ?
I6 Bi5 I7 93.98(3) 2_675 2_675 ?
I6 Bi5 I7 175.22(5) 3_465 . ?
I6 Bi5 I7 175.22(5) . 2_675 ?
I6 Bi5 I7 94.92(3) 3_465 2_675 ?
I6 Bi5 I7 175.22(5) 2_675 3_465 ?
I6 Bi5 I7 94.92(3) 2_675 . ?
I6 Bi5 I7 93.97(3) 3_465 3_465 ?
I6 Bi5 I7 94.92(3) . 3_465 ?
I6 Bi5 I7 93.98(3) . . ?
I7 Bi5 I7 82.00(4) 3_465 . ?
I7 Bi5 I7 82.00(4) 3_465 2_675 ?
I7 Bi5 I7 82.00(4) 2_675 . ?
I3 Bi2 I3 89.53(5) . 3_565 ?
I3 Bi2 I3 89.52(5) . 2_665 ?
I3 Bi2 I3 89.53(5) 2_665 3_565 ?
I3 Bi2 I2 94.02(3) 3_565 2_665 ?
I3 Bi2 I2 175.78(3) 2_665 3_565 ?
I3 Bi2 I2 88.22(3) 2_665 2_665 ?
I3 Bi2 I2 94.02(3) 2_665 . ?
I3 Bi2 I2 175.78(3) . 2_665 ?
I3 Bi2 I2 175.78(3) 3_565 . ?
I3 Bi2 I2 94.02(3) . 3_565 ?
I3 Bi2 I2 88.22(3) . . ?
I3 Bi2 I2 88.22(3) 3_565 3_565 ?
I2 Bi2 I2 88.39(5) . 2_665 ?
I2 Bi2 I2 88.39(5) . 3_565 ?
I2 Bi2 I2 88.39(5) 3_565 2_665 ?
I3 Bi3 I3 77.98(4) 2_665 3_565 ?
I3 Bi3 I3 77.98(4) . 2_665 ?
I3 Bi3 I3 77.98(4) . 3_565 ?
I4 Bi3 I3 94.44(3) . . ?
I4 Bi3 I3 94.44(3) 3_565 3_565 ?
I4 Bi3 I3 166.20(5) . 3_565 ?
I4 Bi3 I3 166.20(5) 2_665 . ?
I4 Bi3 I3 89.22(3) 2_665 3_565 ?
I4 Bi3 I3 94.44(3) 2_665 2_665 ?
I4 Bi3 I3 89.22(3) 3_565 . ?
I4 Bi3 I3 166.20(5) 3_565 2_665 ?
I4 Bi3 I3 89.22(3) . 2_665 ?
I4 Bi3 I4 97.00(5) . 3_565 ?
I4 Bi3 I4 97.00(5) . 2_665 ?
I4 Bi3 I4 97.00(5) 3_565 2_665 ?
I5 Bi4 I5 94.30(5) 2_675 3_465 ?
I5 Bi4 I5 94.30(5) 2_675 . ?
I5 Bi4 I5 94.30(5) 3_465 . ?
I2 Bi1 I2 84.09(4) . 2_665 ?
I2 Bi1 I2 84.09(4) 3_565 2_665 ?
I2 Bi1 I2 84.09(4) . 3_565 ?
I1 Bi1 I2 87.93(3) 2_665 . ?
I1 Bi1 I2 87.93(4) . 3_565 ?
I1 Bi1 I2 171.34(5) 2_665 2_665 ?
I1 Bi1 I2 171.34(5) . . ?
I1 Bi1 I2 171.34(5) 3_565 3_565 ?
I1 Bi1 I2 91.76(3) 3_565 . ?
I1 Bi1 I2 87.93(4) 3_565 2_665 ?
I1 Bi1 I2 91.77(3) 2_665 3_565 ?
I1 Bi1 I2 91.76(3) . 2_665 ?
I1 Bi1 I1 95.69(5) 2_665 . ?
I1 Bi1 I1 95.69(5) . 3_565 ?
I1 Bi1 I1 95.69(5) 2_665 3_565 ?
Bi2 I3 Bi3 79.00(4) . . ?
Bi2 I2 Bi1 75.75(3) . . ?
Cu4 I7 Bi5 70.64(8) . . ?
N2 Cu2 P3 107.8(4) 3_455 . ?
N2 Cu2 P3 107.8(4) . . ?
N2 Cu2 P3 107.8(4) 2_565 . ?
N2 Cu2 N2 111.1(4) 3_455 . ?
N2 Cu2 N2 111.1(4) 3_455 2_565 ?
N2 Cu2 N2 111.1(4) . 2_565 ?
I7 Cu4 I7 97.32(10) . 2_675 ?
I7 Cu4 I7 97.32(10) 3_465 2_675 ?
I7 Cu4 I7 97.32(10) . 3_465 ?
P6 Cu4 I7 119.89(7) . . ?
P6 Cu4 I7 119.89(8) . 3_465 ?
P6 Cu4 I7 119.89(7) . 2_675 ?
N1 Cu1 P1 118.8(5) . . ?
N1 Cu1 P1 118.8(5) 3_575 . ?
N1 Cu1 P1 118.8(5) 2_775 . ?
N1 Cu1 N1 98.7(6) 2_775 . ?
N1 Cu1 N1 98.7(6) 2_775 3_575 ?
N1 Cu1 N1 98.7(6) . 3_575 ?
N3 Cu3 P4 116.3(4) . . ?
N3 Cu3 P4 116.3(4) 2_565 . ?
N3 Cu3 P4 116.3(4) 3_455 . ?
N3 Cu3 N3 101.8(5) 3_455 . ?
N3 Cu3 N3 101.8(5) 3_455 2_565 ?
N3 Cu3 N3 101.8(5) . 2_565 ?
C22 P4 Cu3 115.5(6) 2_565 . ?
C22 P4 Cu3 115.5(6) 3_455 . ?
C22 P4 Cu3 115.5(6) . . ?
C22 P4 C22 102.9(7) 3_455 . ?
C22 P4 C22 102.9(7) 3_455 2_565 ?
C22 P4 C22 102.8(7) 2_565 . ?
C28 P5 C28 110.3(6) 3_465 2_675 ?
C28 P5 C28 110.3(6) 3_465 . ?
C28 P5 C28 110.3(6) 2_675 . ?
C47 P6 Cu4 115.7(6) 3_465 . ?
C47 P6 Cu4 115.7(6) . . ?
C47 P6 Cu4 115.7(6) 2_675 . ?
C47 P6 C47 102.6(7) . 2_675 ?
C47 P6 C47 102.6(7) . 3_465 ?
C47 P6 C47 102.6(7) 3_465 2_675 ?
C36 P2 C36 109.8(6) . 3_565 ?
C36 P2 C36 109.8(6) 2_665 3_565 ?
C36 P2 C36 109.8(6) . 2_665 ?
C17 P3 Cu2 114.4(6) 2_565 . ?
C17 P3 Cu2 114.4(6) . . ?
C17 P3 Cu2 114.4(6) 3_455 . ?
C17 P3 C17 104.1(7) 3_455 2_565 ?
C17 P3 C17 104.1(7) 2_565 . ?
C17 P3 C17 104.1(7) 3_455 . ?
C8 P1 Cu1 115.7(6) 3_575 . ?
C8 P1 Cu1 115.7(6) . . ?
C8 P1 Cu1 115.7(6) 2_775 . ?
C8 P1 C8 102.6(7) 3_575 2_775 ?
C8 P1 C8 102.6(7) 2_775 . ?
C8 P1 C8 102.6(7) 3_575 . ?
C19 N3 Cu3 172.0(15) . . ?
C30 C31 C32 121.1(17) . . ?
N3 C19 C20 179(2) . . ?
C38 C39 C40 120.3(16) . . ?
C6 C7 C8 123.2(16) . . ?
C26 C25 C24 121.7(16) . . ?
C4 C5 C6 118.3(18) . . ?
C37 C38 C39 120.2(17) . . ?
C25 C26 C21 121.4(16) . . ?
C5 C4 C3 123.2(17) . . ?
C33 C32 C31 120.8(17) . . ?
N1 C1 C2 179(2) . . ?
C43 C44 C45 120.3(18) . . ?
C7 C8 P1 122.2(12) . . ?
C7 C8 C3 117.2(15) . . ?
C3 C8 P1 120.6(12) . . ?
C32 C33 C34 119.6(15) . . ?
C32 C33 C28 119.2(15) . . ?
C28 C33 C34 121.1(15) . . ?
C36 C35 C41 123.1(15) . . ?
C40 C35 C36 118.6(16) . . ?
C40 C35 C41 118.2(16) . . ?
C30 C29 C28 120.8(17) . . ?
C47 C46 C45 124.4(18) . . ?
C7 C6 C5 119.6(16) . . ?
C26 C21 C22 117.8(15) . . ?
C26 C21 C27 118.7(14) . . ?
C22 C21 C27 123.5(14) . . ?
C35 C36 P2 122.2(13) . . ?
C37 C36 P2 118.3(13) . . ?
C37 C36 C35 119.5(15) . . ?
C33 C28 P5 122.4(12) . . ?
C33 C28 C29 119.5(15) . . ?
C29 C28 P5 117.7(13) . . ?
C21 C22 P4 119.9(12) . . ?
C23 C22 P4 121.1(13) . . ?
C23 C22 C21 118.9(15) . . ?
C4 C3 C8 118.4(15) . . ?
C4 C3 C9 121.3(16) . . ?
C8 C3 C9 120.3(15) . . ?
C25 C24 C23 117.9(16) . . ?
C17 C16 C15 121.0(17) . . ?
C38 C37 C36 120.6(16) . . ?
C29 C30 C31 118.4(17) . . ?
C10 N2 Cu2 150.3(15) . . ?
C13 C12 C17 118.9(16) . . ?
C13 C12 C18 119.0(16) . . ?
C17 C12 C18 122.1(15) . . ?
C12 C13 C14 121.2(18) . . ?
C15 C14 C13 120.9(18) . . ?
C46 C47 P6 121.9(13) . . ?
C46 C47 C42 118.4(16) . . ?
C42 C47 P6 119.7(13) . . ?
C47 C42 C48 123.3(16) . . ?
C47 C42 C43 117.5(17) . . ?
C43 C42 C48 119.2(17) . . ?
C35 C40 C39 120.6(16) . . ?
N2 C10 C11 178(2) . . ?
C44 C45 C46 117.2(18) . . ?
C44 C43 C42 122.2(17) . . ?
C1 N1 Cu1 171.1(15) . . ?
C16 C17 P3 120.5(13) . . ?
C16 C17 C12 119.1(16) . . ?
C12 C17 P3 120.4(13) . . ?
C22 C23 C24 122.3(16) . . ?
C14 C15 C16 118.7(18) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.786(7)
2 0.214(7)

####################################################################### 
# 
# 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_jmx026-3
_database_code_depnum_ccdc_archive 'CCDC 2102776'
loop_
_audit_author_name
_audit_author_address
'Jakob Moebs'
;Philipps University Marburg
Germany
;
_audit_update_record             
;
2021-10-08 deposited with the CCDC.	2021-10-21 downloaded from the CCDC.
;
_audit_creation_date             2021-01-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'1(I15 Sb4), 2(C27 H30 Cu1 N3 P1), 1(C21 H22 P1)'
_chemical_formula_sum            'C75 H82 Cu2 I15 N6 P3 Sb4'
_chemical_formula_weight         3677.99
_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 0.0181 0.0091 '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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 '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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   14.9522(8)
_cell_length_b                   14.9522(8)
_cell_length_c                   82.431(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     15960(2)
_cell_formula_units_Z            5.99994
_cell_measurement_reflns_used    3527
_cell_measurement_temperature    263
_cell_measurement_theta_max      76.36
_cell_measurement_theta_min      3.46
_shelx_estimated_absorpt_T_max   0.071
_shelx_estimated_absorpt_T_min   0.044
_exptl_absorpt_coefficient_mu    43.268
_exptl_absorpt_correction_T_max  0
_exptl_absorpt_correction_T_min  0
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens in: F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard,
Copenhagen (1970), 255 - 270. Afterwards scaling of reflection intensities was
performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta
Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.296
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             10056
_exptl_crystal_size_max          0.193
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1203
_diffrn_reflns_av_unetI/netI     0.1178
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       94
_diffrn_reflns_limit_l_min       -103
_diffrn_reflns_number            61987
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         76.355
_diffrn_reflns_theta_min         3.455
_diffrn_ambient_temperature      263
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  Stoe_Stadivari_Cu
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1764
_reflns_number_total             7419
_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       'X-Area Recipe 1.34.0.0 (STOE, 2019)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.154.0 (STOE, 2019)'
_computing_data_reduction        
'X-Area Integrate 1.77.0.0 (STOE, 2019) X-Area LANA 1.77.1.0 (STOE, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.693
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         7419
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1379
_refine_ls_R_factor_gt           0.0560
_refine_ls_restrained_S_all      0.693
_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)+(0.0321P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1425
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All P(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 P3(H3)
2.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C16(H16), C14(H14), C13(H13), C6(H6), C8(H8), C22(H22), C20(H20),
 C15(H15), C9(H9), C7(H7), C23(H23)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C25(H25A,H25B,H25C), C11(H11A,H11B,H11C), C2(H2A,H2B,
 H2C), C4(H4A,H4B,H4C)
;
_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
Sb2 Sb 1.000000 1.000000 0.24464(3) 0.1085(6) Uani 1 3 d S T P . .
I2 I 0.81412(12) 0.88983(11) 0.22446(2) 0.1207(4) Uani 1 1 d . . . . .
Sb1 Sb 1.000000 1.000000 0.19493(3) 0.1153(7) Uani 1 3 d S T P . .
Sb3 Sb 1.000000 1.000000 0.29309(3) 0.1186(7) Uani 1 3 d S T P . .
I1 I 0.94122(12) 0.81829(12) 0.17725(2) 0.1240(4) Uani 1 1 d . . . . .
I3 I 0.91141(11) 0.81243(11) 0.26851(2) 0.1254(4) Uani 1 1 d . . . . .
Sb4 Sb 1.000000 1.000000 0.34349(3) 0.1367(9) Uani 1 3 d S T P . .
I4 I 0.81456(14) 0.88373(15) 0.31301(2) 0.1478(6) Uani 1 1 d . . . . .
I5 I 0.9455(2) 0.82186(19) 0.36117(3) 0.2033(10) Uani 1 1 d . . . . .
Cu1 Cu 0.333333 0.666667 0.23726(6) 0.1158(15) Uani 1 3 d S T P . .
Cu2 Cu 0.666667 0.333333 0.30923(7) 0.1228(16) Uani 1 3 d S T P . .
P3 P 0.666667 0.333333 0.20331(11) 0.107(2) Uani 1 3 d S T P . .
H3 H 0.666673 0.333336 0.191421 0.128 Uiso 1 3 calc RS T P . .
P1 P 0.333333 0.666667 0.21007(13) 0.109(3) Uani 1 3 d S T P . .
P2 P 0.666667 0.333333 0.28211(13) 0.114(3) Uani 1 3 d S T P . .
N1 N 0.2774(16) 0.5329(18) 0.2489(2) 0.149(8) Uani 1 1 d . . . . .
C5 C 0.4602(17) 0.7119(16) 0.1998(3) 0.114(6) Uani 1 1 d . . . . .
C24 C 0.4729(14) 0.3142(15) 0.2045(2) 0.104(5) Uani 1 1 d . . . . .
C12 C 0.6078(14) 0.4051(14) 0.2727(3) 0.111(6) Uani 1 1 d . . . . .
C17 C 0.6386(18) 0.5062(16) 0.2780(3) 0.113(6) Uani 1 1 d . . . . .
C19 C 0.5349(15) 0.2764(15) 0.2107(2) 0.105(5) Uani 1 1 d . . . . .
C21 C 0.409(2) 0.1652(18) 0.2295(3) 0.136(8) Uani 1 1 d . . . . .
H21 H 0.387561 0.115570 0.237578 0.163 Uiso 1 1 calc R . . . .
C16 C 0.5913(19) 0.5565(17) 0.2717(3) 0.132(8) Uani 1 1 d . . . . .
H16 H 0.610889 0.623189 0.275046 0.158 Uiso 1 1 calc R . . . .
C1 C 0.2531(18) 0.467(2) 0.2573(3) 0.116(6) Uani 1 1 d . . . . .
C14 C 0.4858(19) 0.413(2) 0.2546(3) 0.139(9) Uani 1 1 d . . . . .
H14 H 0.435927 0.383779 0.246478 0.167 Uiso 1 1 calc R . . . .
C18 C 0.7150(17) 0.5589(15) 0.2910(3) 0.127(7) Uani 1 1 d . . . . .
H18A H 0.697545 0.513757 0.300189 0.190 Uiso 1 1 calc GR . . . .
H18B H 0.714763 0.620588 0.294111 0.190 Uiso 1 1 calc GR . . . .
H18C H 0.782489 0.576489 0.287146 0.190 Uiso 1 1 calc GR . . . .
C13 C 0.5320(15) 0.3589(15) 0.2609(2) 0.119(7) Uani 1 1 d . . . . .
H13 H 0.512003 0.292700 0.257251 0.143 Uiso 1 1 calc R . . . .
C10 C 0.5163(16) 0.6622(13) 0.2053(2) 0.111(6) Uani 1 1 d . . . . .
C6 C 0.4943(16) 0.7773(17) 0.1878(3) 0.118(6) Uani 1 1 d . . . . .
H6 H 0.454139 0.804749 0.184239 0.141 Uiso 1 1 calc R . . . .
C25 C 0.5012(14) 0.3961(16) 0.1916(2) 0.126(7) Uani 1 1 d . . . . .
H25A H 0.556487 0.460868 0.195442 0.189 Uiso 1 1 calc GR . . . .
H25B H 0.442200 0.403151 0.189169 0.189 Uiso 1 1 calc GR . . . .
H25C H 0.522884 0.376291 0.181926 0.189 Uiso 1 1 calc GR . . . .
C8 C 0.6468(15) 0.7649(18) 0.1855(3) 0.139(9) Uani 1 1 d . . . . .
H8 H 0.710545 0.784546 0.180787 0.167 Uiso 1 1 calc R . . . .
C22 C 0.3473(13) 0.2022(15) 0.2237(3) 0.122(7) Uani 1 1 d . . . . .
H22 H 0.282246 0.177749 0.228251 0.146 Uiso 1 1 calc R . . . .
C20 C 0.5036(17) 0.2062(15) 0.2224(2) 0.107(6) Uani 1 1 d . . . . .
H20 H 0.548463 0.184353 0.226030 0.128 Uiso 1 1 calc R . . . .
C15 C 0.514(2) 0.508(2) 0.2603(3) 0.145(10) Uani 1 1 d . . . . .
H15 H 0.481114 0.542148 0.256398 0.174 Uiso 1 1 calc R . . . .
C9 C 0.6076(15) 0.6939(17) 0.1976(3) 0.122(7) Uani 1 1 d . . . . .
H9 H 0.646634 0.664538 0.200926 0.146 Uiso 1 1 calc R . . . .
C7 C 0.5856(18) 0.8073(18) 0.1804(3) 0.133(8) Uani 1 1 d . . . . .
H7 H 0.607874 0.855335 0.172032 0.159 Uiso 1 1 calc R . . . .
C23 C 0.3793(17) 0.2747(15) 0.2114(2) 0.114(6) Uani 1 1 d . . . . .
H23 H 0.334503 0.296683 0.207742 0.137 Uiso 1 1 calc R . . . .
C11 C 0.4863(15) 0.5846(16) 0.2182(2) 0.128(7) Uani 1 1 d . . . . .
H11A H 0.476879 0.612230 0.228202 0.193 Uiso 1 1 calc GR . . . .
H11B H 0.539540 0.567253 0.219646 0.193 Uiso 1 1 calc GR . . . .
H11C H 0.422866 0.523752 0.215343 0.193 Uiso 1 1 calc GR . . . .
C2 C 0.216(2) 0.371(2) 0.2681(3) 0.167(10) Uani 1 1 d . . . . .
H2A H 0.209301 0.314960 0.261658 0.250 Uiso 1 1 calc GR . . . .
H2B H 0.149599 0.353510 0.272603 0.250 Uiso 1 1 calc GR . . . .
H2C H 0.264344 0.385970 0.276648 0.250 Uiso 1 1 calc GR . . . .
C4 C 0.954(2) 0.625(2) 0.3249(4) 0.221(15) Uani 1 1 d . . . . .
H4A H 0.979589 0.666184 0.315208 0.331 Uiso 1 1 calc GR . . . .
H4B H 1.009566 0.619946 0.329911 0.331 Uiso 1 1 calc GR . . . .
H4C H 0.928815 0.656631 0.332233 0.331 Uiso 1 1 calc GR . . . .
N2 N 0.8037(15) 0.4493(16) 0.3174(2) 0.135(6) Uani 1 1 d . . . . .
C3 C 0.8731(19) 0.524(2) 0.3207(3) 0.138(8) Uani 1 1 d . . . . .


_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
Sb2 I2 2.937(2) . ?
Sb2 I2 2.937(2) 2_765 ?
Sb2 I2 2.937(2) 3_675 ?
Sb2 I3 3.127(2) . ?
Sb2 I3 3.127(2) 3_675 ?
Sb2 I3 3.127(2) 2_765 ?
I2 Sb1 3.433(2) . ?
Sb1 I1 2.809(2) 2_765 ?
Sb1 I1 2.809(2) . ?
Sb1 I1 2.809(2) 3_675 ?
Sb3 I3 3.164(2) 2_765 ?
Sb3 I3 3.164(2) . ?
Sb3 I3 3.164(2) 3_675 ?
Sb3 I4 2.930(2) . ?
Sb3 I4 2.930(2) 2_765 ?
Sb3 I4 2.930(2) 3_675 ?
Sb4 I4 3.493(3) 2_765 ?
Sb4 I4 3.493(3) 3_675 ?
Sb4 I4 3.494(3) . ?
Sb4 I5 2.777(3) 2_765 ?
Sb4 I5 2.777(3) . ?
Sb4 I5 2.777(3) 3_675 ?
Cu1 P1 2.241(12) . ?
Cu1 N1 1.99(2) . ?
Cu1 N1 1.99(2) 3_565 ?
Cu1 N1 1.99(2) 2_665 ?
Cu2 P2 2.236(12) . ?
Cu2 N2 2.03(2) 3_665 ?
Cu2 N2 2.03(2) 2_655 ?
Cu2 N2 2.03(2) . ?
P3 H3 0.9800 . ?
P3 C19 1.82(2) 2_655 ?
P3 C19 1.82(2) 3_665 ?
P3 C19 1.82(2) . ?
P1 C5 1.87(2) 2_665 ?
P1 C5 1.87(2) . ?
P1 C5 1.87(2) 3_565 ?
P2 C12 1.86(2) 3_665 ?
P2 C12 1.86(2) . ?
P2 C12 1.86(2) 2_655 ?
N1 C1 1.11(2) . ?
C5 C10 1.44(3) . ?
C5 C6 1.30(3) . ?
C24 C19 1.40(2) . ?
C24 C25 1.51(2) . ?
C24 C23 1.34(2) . ?
C12 C17 1.41(2) . ?
C12 C13 1.39(2) . ?
C17 C16 1.37(3) . ?
C17 C18 1.48(3) . ?
C19 C20 1.33(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.38(3) . ?
C21 C20 1.36(3) . ?
C16 H16 0.9300 . ?
C16 C15 1.37(3) . ?
C1 C2 1.53(3) . ?
C14 H14 0.9300 . ?
C14 C13 1.40(3) . ?
C14 C15 1.35(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C13 H13 0.9300 . ?
C10 C9 1.36(2) . ?
C10 C11 1.47(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.35(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C8 H8 0.9300 . ?
C8 C9 1.36(3) . ?
C8 C7 1.41(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.39(3) . ?
C20 H20 0.9300 . ?
C15 H15 0.9300 . ?
C9 H9 0.9300 . ?
C7 H7 0.9300 . ?
C23 H23 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 C3 1.43(3) . ?
N2 C3 1.11(3) . ?

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 Sb2 I2 91.09(7) . 2_765 ?
I2 Sb2 I2 91.09(7) . 3_675 ?
I2 Sb2 I2 91.09(7) 2_765 3_675 ?
I2 Sb2 I3 89.75(4) 2_765 2_765 ?
I2 Sb2 I3 89.74(4) 3_675 3_675 ?
I2 Sb2 I3 94.49(4) . 3_675 ?
I2 Sb2 I3 94.49(4) 3_675 2_765 ?
I2 Sb2 I3 89.74(4) . . ?
I2 Sb2 I3 174.34(8) 2_765 3_675 ?
I2 Sb2 I3 94.49(4) 2_765 . ?
I2 Sb2 I3 174.34(8) 3_675 . ?
I2 Sb2 I3 174.33(8) . 2_765 ?
I3 Sb2 I3 84.61(7) . 3_675 ?
I3 Sb2 I3 84.61(7) . 2_765 ?
I3 Sb2 I3 84.61(7) 2_765 3_675 ?
Sb2 I2 Sb1 79.65(6) . . ?
I2 Sb1 I2 75.27(6) 2_765 3_675 ?
I2 Sb1 I2 75.27(6) 2_765 . ?
I2 Sb1 I2 75.27(6) 3_675 . ?
I1 Sb1 I2 165.46(8) . 3_675 ?
I1 Sb1 I2 96.72(4) . . ?
I1 Sb1 I2 165.46(8) 2_765 . ?
I1 Sb1 I2 91.07(4) . 2_765 ?
I1 Sb1 I2 91.07(4) 3_675 . ?
I1 Sb1 I2 91.07(4) 2_765 3_675 ?
I1 Sb1 I2 96.73(4) 2_765 2_765 ?
I1 Sb1 I2 165.47(8) 3_675 2_765 ?
I1 Sb1 I2 96.73(4) 3_675 3_675 ?
I1 Sb1 I1 95.52(7) . 2_765 ?
I1 Sb1 I1 95.52(7) 3_675 2_765 ?
I1 Sb1 I1 95.52(7) . 3_675 ?
I3 Sb3 I3 83.39(7) 3_675 2_765 ?
I3 Sb3 I3 83.39(7) 2_765 . ?
I3 Sb3 I3 83.39(7) 3_675 . ?
I4 Sb3 I3 96.05(5) . 3_675 ?
I4 Sb3 I3 96.05(5) 3_675 2_765 ?
I4 Sb3 I3 172.26(8) 3_675 . ?
I4 Sb3 I3 88.88(5) 3_675 3_675 ?
I4 Sb3 I3 88.88(5) 2_765 2_765 ?
I4 Sb3 I3 172.26(8) 2_765 3_675 ?
I4 Sb3 I3 96.05(5) 2_765 . ?
I4 Sb3 I3 172.26(8) . 2_765 ?
I4 Sb3 I3 88.88(5) . . ?
I4 Sb3 I4 91.66(8) 3_675 2_765 ?
I4 Sb3 I4 91.66(8) . 3_675 ?
I4 Sb3 I4 91.66(8) . 2_765 ?
Sb2 I3 Sb3 78.82(7) . . ?
I4 Sb4 I4 73.97(7) 2_765 . ?
I4 Sb4 I4 73.98(7) 2_765 3_675 ?
I4 Sb4 I4 73.97(7) 3_675 . ?
I5 Sb4 I4 96.94(6) 2_765 2_765 ?
I5 Sb4 I4 96.93(6) 3_675 3_675 ?
I5 Sb4 I4 92.55(7) 3_675 . ?
I5 Sb4 I4 165.28(10) 3_675 2_765 ?
I5 Sb4 I4 165.28(10) 2_765 . ?
I5 Sb4 I4 92.55(7) . 2_765 ?
I5 Sb4 I4 96.94(6) . . ?
I5 Sb4 I4 92.55(7) 2_765 3_675 ?
I5 Sb4 I4 165.28(10) . 3_675 ?
I5 Sb4 I5 94.99(10) 2_765 3_675 ?
I5 Sb4 I5 94.99(10) 3_675 . ?
I5 Sb4 I5 94.99(10) 2_765 . ?
Sb3 I4 Sb4 80.08(7) . . ?
N1 Cu1 P1 118.8(6) 3_565 . ?
N1 Cu1 P1 118.8(6) 2_665 . ?
N1 Cu1 P1 118.8(6) . . ?
N1 Cu1 N1 98.7(8) . 2_665 ?
N1 Cu1 N1 98.7(8) 3_565 2_665 ?
N1 Cu1 N1 98.7(8) 3_565 . ?
N2 Cu2 P2 109.5(6) . . ?
N2 Cu2 P2 109.5(6) 3_665 . ?
N2 Cu2 P2 109.5(6) 2_655 . ?
N2 Cu2 N2 109.4(6) 3_665 2_655 ?
N2 Cu2 N2 109.4(6) . 2_655 ?
N2 Cu2 N2 109.4(6) . 3_665 ?
C19 P3 H3 109.5 2_655 . ?
C19 P3 H3 109.5 . . ?
C19 P3 H3 109.5 3_665 . ?
C19 P3 C19 109.4(6) 2_655 . ?
C19 P3 C19 109.4(6) 2_655 3_665 ?
C19 P3 C19 109.4(6) . 3_665 ?
C5 P1 Cu1 117.0(7) 2_665 . ?
C5 P1 Cu1 117.0(7) 3_565 . ?
C5 P1 Cu1 117.0(7) . . ?
C5 P1 C5 101.1(9) . 3_565 ?
C5 P1 C5 101.0(9) 2_665 3_565 ?
C5 P1 C5 101.0(9) 2_665 . ?
C12 P2 Cu2 114.6(7) 2_655 . ?
C12 P2 Cu2 114.6(7) . . ?
C12 P2 Cu2 114.6(7) 3_665 . ?
C12 P2 C12 103.9(8) 3_665 2_655 ?
C12 P2 C12 103.9(8) 2_655 . ?
C12 P2 C12 103.9(8) 3_665 . ?
C1 N1 Cu1 170(2) . . ?
C10 C5 P1 114.7(16) . . ?
C6 C5 P1 124.2(18) . . ?
C6 C5 C10 121(2) . . ?
C19 C24 C25 127.5(17) . . ?
C23 C24 C19 115.1(19) . . ?
C23 C24 C25 117.4(18) . . ?
C17 C12 P2 119.6(17) . . ?
C13 C12 P2 120.6(17) . . ?
C13 C12 C17 120(2) . . ?
C12 C17 C18 123(2) . . ?
C16 C17 C12 119(2) . . ?
C16 C17 C18 117(2) . . ?
C24 C19 P3 118.1(15) . . ?
C20 C19 P3 119.0(17) . . ?
C20 C19 C24 123(2) . . ?
C22 C21 H21 122.3 . . ?
C20 C21 H21 122.3 . . ?
C20 C21 C22 115(2) . . ?
C17 C16 H16 120.1 . . ?
C17 C16 C15 120(2) . . ?
C15 C16 H16 120.1 . . ?
N1 C1 C2 176(3) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C15 C14 C13 119(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12 C13 C14 119(2) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C5 C10 C11 127(2) . . ?
C9 C10 C5 115(2) . . ?
C9 C10 C11 118(2) . . ?
C5 C6 H6 118.5 . . ?
C5 C6 C7 123(2) . . ?
C7 C6 H6 118.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C9 C8 H8 121.8 . . ?
C9 C8 C7 116(2) . . ?
C7 C8 H8 121.8 . . ?
C21 C22 H22 119.0 . . ?
C21 C22 C23 122(2) . . ?
C23 C22 H22 119.0 . . ?
C19 C20 C21 123(2) . . ?
C19 C20 H20 118.5 . . ?
C21 C20 H20 118.5 . . ?
C16 C15 H15 118.8 . . ?
C14 C15 C16 122(2) . . ?
C14 C15 H15 118.8 . . ?
C10 C9 C8 126(2) . . ?
C10 C9 H9 117.2 . . ?
C8 C9 H9 117.2 . . ?
C6 C7 C8 119(2) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C24 C23 C22 121.9(19) . . ?
C24 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
C3 N2 Cu2 167(2) . . ?
N2 C3 C4 173(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 C5 C10 51.6(17) . . . . ?
Cu1 P1 C5 C6 -133.1(19) . . . . ?
Cu2 P2 C12 C17 49.5(17) . . . . ?
Cu2 P2 C12 C13 -128.7(15) . . . . ?
P3 C19 C20 C21 175.2(17) . . . . ?
P1 C5 C10 C9 178.9(15) . . . . ?
P1 C5 C10 C11 -3(3) . . . . ?
P1 C5 C6 C7 -178.7(17) . . . . ?
P2 C12 C17 C16 -176.5(17) . . . . ?
P2 C12 C17 C18 -1(3) . . . . ?
P2 C12 C13 C14 177.2(17) . . . . ?
C5 P1 C5 C10 179.8(14) 2_665 . . . ?
C5 P1 C5 C10 -77(2) 3_565 . . . ?
C5 P1 C5 C6 98.8(15) 3_565 . . . ?
C5 P1 C5 C6 -5(2) 2_665 . . . ?
C5 C10 C9 C8 -1(3) . . . . ?
C5 C6 C7 C8 1(4) . . . . ?
C24 C19 C20 C21 0(3) . . . . ?
C12 P2 C12 C17 -76(2) 3_665 . . . ?
C12 P2 C12 C17 175.3(14) 2_655 . . . ?
C12 P2 C12 C13 105.5(12) 3_665 . . . ?
C12 P2 C12 C13 -3(2) 2_655 . . . ?
C12 C17 C16 C15 0(4) . . . . ?
C17 C12 C13 C14 -1(3) . . . . ?
C17 C16 C15 C14 -2(4) . . . . ?
C19 P3 C19 C24 69(2) 3_665 . . . ?
C19 P3 C19 C24 -171.3(15) 2_655 . . . ?
C19 P3 C19 C20 13.5(19) 2_655 . . . ?
C19 P3 C19 C20 -106.4(12) 3_665 . . . ?
C19 C24 C23 C22 0(3) . . . . ?
C21 C22 C23 C24 -1(4) . . . . ?
C18 C17 C16 C15 -176(2) . . . . ?
C13 C12 C17 C16 2(3) . . . . ?
C13 C12 C17 C18 177(2) . . . . ?
C13 C14 C15 C16 3(4) . . . . ?
C10 C5 C6 C7 -4(4) . . . . ?
C6 C5 C10 C9 3(3) . . . . ?
C6 C5 C10 C11 -178(2) . . . . ?
C25 C24 C19 P3 3(3) . . . . ?
C25 C24 C19 C20 177.8(19) . . . . ?
C25 C24 C23 C22 -177.6(19) . . . . ?
C22 C21 C20 C19 -1(3) . . . . ?
C20 C21 C22 C23 1(3) . . . . ?
C15 C14 C13 C12 -1(4) . . . . ?
C9 C8 C7 C6 1(3) . . . . ?
C7 C8 C9 C10 -1(4) . . . . ?
C23 C24 C19 P3 -174.9(15) . . . . ?
C23 C24 C19 C20 0(3) . . . . ?
C11 C10 C9 C8 -180(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_jhx149_1_pl
_database_code_depnum_ccdc_archive 'CCDC 2102778'
loop_
_audit_author_name
_audit_author_address
'Jakob Moebs'
;Philipps University Marburg
Germany
;
_audit_update_record             
;
2021-10-08 deposited with the CCDC.	2021-10-21 downloaded from the CCDC.
;
_audit_creation_date             2017-09-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'3(C27 H30 Cu1 N3 P1), 1(C21 H21 Cu1 I6 P1 Sb1), 2(C21 H22 P1), 1(I6 Sb1), 3(I3 Sb1)'
_chemical_formula_sum            'C144 H155 Cu4 I21 N9 P6 Sb5'
_chemical_formula_weight         5725.45
_chemical_absolute_configuration unk
_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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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      hexagonal
_space_group_IT_number           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'

_cell_length_a                   14.9870(10)
_cell_length_b                   14.9870(10)
_cell_length_c                   44.289(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     8615.0(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9965
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.93
_cell_measurement_theta_min      2.72
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.120
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6286
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1240 before and 0.0766 after correction.
The Ratio of minimum to maximum transmission is 0.8435.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.207
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5312
_exptl_crystal_size_max          0.161
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.022
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2247
_diffrn_reflns_av_unetI/netI     0.1101
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            123138
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.361
_diffrn_reflns_theta_min         2.418
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.972
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                7611
_reflns_number_total             10521
_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 V8.38A (?, 2016)'
_computing_data_collection       'Bruker AXS APEX3 v2018.7-2'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         4.691
_refine_diff_density_min         -2.392
_refine_diff_density_rms         0.291
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.36(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     540
_refine_ls_number_reflns         10521
_refine_ls_number_restraints     327
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.0681
_refine_ls_restrained_S_all      1.039
_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)+(0.0290P)²+213.6399P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1276
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.64(7)
 0.36(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 P5-H5A = P2-H2A
 1.3 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(Cu4) \\sim Ueq, Uanis(P3) \\sim Ueq, Uanis(P1) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C32)
\\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C24) \\sim Ueq,
Uanis(C31) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C4)
\\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C1) \\sim Ueq,
Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C39)
\\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C41) \\sim Ueq,
Uanis(C35) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C40)
\\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C15) \\sim Ueq,
Uanis(C20) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C17)
\\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C42) \\sim Ueq,
Uanis(C45) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C46)
\\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C13) \\sim Ueq,
Uanis(C11) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C12)
\\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(N2) \\sim Ueq,
Uanis(N3) \\sim Ueq, Uanis(N1) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C16) = Uanis(C15) = Uanis(C20) = Uanis(C19) = Uanis(C18) = Uanis(C17)
5.a Aromatic/amide H refined with riding coordinates:
 C27(H27), C30(H30), C28(H28), C29(H29), C5(H5), C4(H4), C2(H2), C3(H3),
 C37(H37), C39(H39), C38(H38), C36(H36), C16(H16), C19(H19), C18(H18), C17(H17),
  C45(H45), C46(H46), C44(H44), C43(H43), C11(H11), C12(H12), C10(H10), C9(H9)
5.b Fitted hexagon refined as free rotating group:
 C16(C15,C20,C19,C18,C17)
5.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C25(H25A,H25B,H25C), C7(H7A,H7B,H7C), C34(H34A,H34B,
 H34C), C41(H41A,H41B,H41C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C48(H48A,
 H48B,H48C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   mixed
_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
Cu3 Cu 0.3333 0.6667 0.51266(15) 0.0140(14) Uani 1 3 d S T P . .
P4 P 0.3333 0.6667 0.4612(3) 0.014(3) Uani 1 3 d S T P . .
C26 C 0.1997(19) 0.5972(19) 0.4433(6) 0.007(5) Uani 1 1 d . U . . .
C27 C 0.178(2) 0.526(2) 0.4218(6) 0.022(7) Uani 1 1 d . U . . .
H27 H 0.2287 0.5104 0.4150 0.026 Uiso 1 1 calc R . . . .
C30 C 0.035(2) 0.579(2) 0.4382(6) 0.013(6) Uani 1 1 d . U . . .
H30 H -0.0116 0.6021 0.4431 0.016 Uiso 1 1 calc R . . . .
C32 C 0.151(2) 0.7090(19) 0.4759(6) 0.011(6) Uani 1 1 d . U . . .
H32A H 0.1858 0.7002 0.4935 0.017 Uiso 1 1 calc GR . . . .
H32B H 0.0854 0.7022 0.4822 0.017 Uiso 1 1 calc GR . . . .
H32C H 0.1951 0.7775 0.4672 0.017 Uiso 1 1 calc GR . . . .
C28 C 0.079(2) 0.474(2) 0.4099(7) 0.025(7) Uani 1 1 d . U . . .
H28 H 0.0602 0.4190 0.3962 0.029 Uiso 1 1 calc R . . . .
C25 C 0.646(2) 0.692(2) 0.5176(7) 0.025(7) Uani 1 1 d . U . . .
H25A H 0.6583 0.6858 0.4961 0.038 Uiso 1 1 calc GR . . . .
H25B H 0.6563 0.6417 0.5291 0.038 Uiso 1 1 calc GR . . . .
H25C H 0.6946 0.7615 0.5246 0.038 Uiso 1 1 calc GR . . . .
C24 C 0.540(2) 0.671(2) 0.5218(6) 0.019(6) Uani 1 1 d . U . . .
C31 C 0.132(2) 0.626(2) 0.4520(7) 0.024(7) Uani 1 1 d . U . . .
C29 C 0.008(2) 0.502(2) 0.4177(6) 0.010(5) Uani 1 1 d . U . . .
H29 H -0.0593 0.4688 0.4091 0.012 Uiso 1 1 calc R . . . .
N2 N 0.4582(17) 0.6564(17) 0.5259(5) 0.017(5) Uani 1 1 d . U . . .
I4 I 0.10152(14) -0.07971(14) 0.44611(4) 0.0141(4) Uani 1 1 d . . . . .
I5 I -0.10771(14) 0.07742(14) 0.36237(4) 0.0123(4) Uani 1 1 d . . . . .
Sb1 Sb 0.0000 0.0000 0.40123(7) 0.0057(6) Uani 1 3 d S T P . .
Cu1 Cu 0.0000 0.0000 0.47716(13) 0.0101(13) Uani 1 3 d S T P . .
P1 P 0.0000 0.0000 0.5285(2) 0.0038(15) Uani 1 3 d S TU P . .
C5 C 0.234(2) 0.291(2) 0.5524(6) 0.017(6) Uani 1 1 d . U . . .
H5 H 0.3023 0.3390 0.5462 0.020 Uiso 1 1 calc R . . . .
C4 C 0.194(2) 0.319(2) 0.5743(7) 0.023(7) Uani 1 1 d . U . . .
H4 H 0.2335 0.3842 0.5838 0.027 Uiso 1 1 calc R . . . .
C7 C 0.232(2) 0.158(2) 0.5144(6) 0.011(6) Uani 1 1 d . U . . .
H7A H 0.2883 0.2194 0.5048 0.017 Uiso 1 1 calc GR . . . .
H7B H 0.1817 0.1153 0.4990 0.017 Uiso 1 1 calc GR . . . .
H7C H 0.2587 0.1191 0.5246 0.017 Uiso 1 1 calc GR . . . .
C6 C 0.1796(19) 0.1917(19) 0.5369(6) 0.011(6) Uani 1 1 d . U . . .
C1 C 0.0766(19) 0.127(2) 0.5471(6) 0.013(6) Uani 1 1 d . U . . .
C2 C 0.032(2) 0.156(2) 0.5695(8) 0.029(7) Uani 1 1 d . U . . .
H2 H -0.0378 0.1120 0.5755 0.035 Uiso 1 1 calc R . . . .
C3 C 0.095(2) 0.254(2) 0.5834(7) 0.020(7) Uani 1 1 d . U . . .
H3 H 0.0668 0.2746 0.5994 0.024 Uiso 1 1 calc R . . . .
Cu4 Cu -0.3333 0.3333 0.37940(12) 0.0078(10) Uani 1 3 d S TU P . .
P6 P -0.3333 0.3333 0.3293(3) 0.009(3) Uani 1 3 d S T P . .
C37 C -0.1847(19) 0.2241(19) 0.2745(6) 0.008(6) Uani 1 1 d . U . . .
H37 H -0.1363 0.2490 0.2584 0.009 Uiso 1 1 calc R . . . .
C39 C -0.3011(18) 0.0838(19) 0.3083(6) 0.006(5) Uani 1 1 d . U . . .
H39 H -0.3279 0.0151 0.3152 0.007 Uiso 1 1 calc R . . . .
C38 C -0.226(2) 0.120(2) 0.2851(6) 0.015(7) Uani 1 1 d . U . . .
H38 H -0.2038 0.0767 0.2766 0.018 Uiso 1 1 calc R . . . .
C34 C -0.204(2) 0.631(2) 0.4359(7) 0.025(7) Uani 1 1 d . U . . .
H34A H -0.2385 0.6691 0.4299 0.037 Uiso 1 1 calc GR . . . .
H34B H -0.1299 0.6734 0.4325 0.037 Uiso 1 1 calc GR . . . .
H34C H -0.2171 0.6128 0.4574 0.037 Uiso 1 1 calc GR . . . .
C41 C -0.417(2) 0.098(2) 0.3448(6) 0.012(6) Uani 1 1 d . U . . .
H41A H -0.4345 0.0257 0.3475 0.018 Uiso 1 1 calc GR . . . .
H41B H -0.4781 0.1004 0.3387 0.018 Uiso 1 1 calc GR . . . .
H41C H -0.3902 0.1349 0.3639 0.018 Uiso 1 1 calc GR . . . .
C35 C -0.2914(19) 0.2490(19) 0.3104(6) 0.008(6) Uani 1 1 d . U . . .
C36 C -0.216(2) 0.288(2) 0.2877(6) 0.011(6) Uani 1 1 d . U . . .
H36 H -0.1856 0.3575 0.2815 0.013 Uiso 1 1 calc R . . . .
N3 N -0.2762(19) 0.4651(19) 0.4013(5) 0.021(6) Uani 1 1 d . U . . .
C33 C -0.243(2) 0.540(2) 0.4186(6) 0.014(6) Uani 1 1 d . U . . .
C40 C -0.338(2) 0.145(2) 0.3216(6) 0.010(6) Uani 1 1 d . U . . .
Cu2 Cu 0.3333 0.6667 0.62413(13) 0.0108(14) Uani 1 3 d S T P . .
P3 P 0.3333 0.6667 0.6745(3) 0.0059(15) Uani 1 3 d S TU P . .
C22 C 0.112(2) 0.556(2) 0.5919(6) 0.015(6) Uani 1 1 d . U . . .
N1 N 0.1947(17) 0.5923(17) 0.6040(5) 0.015(5) Uani 1 1 d . U . . .
C16 C 0.4444(11) 0.6147(8) 0.7154(3) 0.005(2) Uani 1 1 d . U . . .
H16 H 0.4741 0.6841 0.7220 0.005 Uiso 1 1 calc R . . . .
C15 C 0.3696(12) 0.5776(10) 0.6930(3) 0.005(2) Uani 1 1 d G U . . .
C20 C 0.3262(10) 0.4761(11) 0.6834(3) 0.005(2) Uani 1 1 d G U . . .
C19 C 0.3577(11) 0.4116(8) 0.6961(3) 0.005(2) Uani 1 1 d G U . . .
H19 H 0.3280 0.3422 0.6896 0.005 Uiso 1 1 calc R . . . .
C18 C 0.4325(11) 0.4487(10) 0.7186(3) 0.005(2) Uani 1 1 d G U . . .
H18 H 0.4540 0.4047 0.7273 0.005 Uiso 1 1 calc R . . . .
C17 C 0.4759(10) 0.5503(11) 0.7282(3) 0.005(2) Uani 1 1 d G U . . .
H17 H 0.5271 0.5756 0.7436 0.005 Uiso 1 1 calc R . . . .
C21 C 0.2444(18) 0.4311(19) 0.6592(6) 0.008(6) Uani 1 1 d . U . . .
H21A H 0.2718 0.4697 0.6404 0.012 Uiso 1 1 calc GR . . . .
H21B H 0.1843 0.4358 0.6656 0.012 Uiso 1 1 calc GR . . . .
H21C H 0.2240 0.3587 0.6559 0.012 Uiso 1 1 calc GR . . . .
C23 C 0.013(2) 0.514(2) 0.5810(6) 0.021(7) Uani 1 1 d . U . . .
H23A H 0.0130 0.5032 0.5592 0.032 Uiso 1 1 calc GR . . . .
H23B H -0.0125 0.5615 0.5851 0.032 Uiso 1 1 calc GR . . . .
H23C H -0.0313 0.4480 0.5910 0.032 Uiso 1 1 calc GR . . . .
P5 P 0.3333 0.6667 0.3182(3) 0.009(3) Uani 1 3 d DS T P . .
C42 C 0.256(2) 0.534(2) 0.3325(6) 0.014(6) Uani 1 1 d . U . . .
C45 C 0.145(2) 0.336(2) 0.3543(6) 0.015(6) Uani 1 1 d . U . . .
H45 H 0.1068 0.2668 0.3609 0.018 Uiso 1 1 calc R . . . .
C48 C 0.108(2) 0.502(2) 0.2980(6) 0.017(7) Uani 1 1 d . U . . .
H48A H 0.0920 0.5534 0.3059 0.026 Uiso 1 1 calc GR . . . .
H48B H 0.0449 0.4412 0.2912 0.026 Uiso 1 1 calc GR . . . .
H48C H 0.1560 0.5315 0.2810 0.026 Uiso 1 1 calc GR . . . .
C47 C 0.1567(19) 0.4724(19) 0.3221(6) 0.007(6) Uani 1 1 d . U . . .
C46 C 0.1040(19) 0.3747(18) 0.3337(5) 0.006(5) Uani 1 1 d . U . . .
H46 H 0.0350 0.3309 0.3273 0.007 Uiso 1 1 calc R . . . .
C44 C 0.245(2) 0.401(2) 0.3655(6) 0.016(6) Uani 1 1 d . U . . .
H44 H 0.2753 0.3775 0.3801 0.019 Uiso 1 1 calc R . . . .
C43 C 0.296(2) 0.500(2) 0.3540(6) 0.012(6) Uani 1 1 d . U . . .
H43 H 0.3633 0.5459 0.3616 0.014 Uiso 1 1 calc R . . . .
P2 P 0.0000 0.0000 0.6852(3) 0.011(3) Uani 1 3 d DS T P . .
C13 C -0.011(2) 0.181(2) 0.6827(6) 0.020(7) Uani 1 1 d . U . . .
C11 C -0.126(2) 0.200(2) 0.6460(6) 0.023(7) Uani 1 1 d . U . . .
H11 H -0.1488 0.2424 0.6371 0.027 Uiso 1 1 calc R . . . .
C8 C -0.0521(19) 0.079(2) 0.6717(6) 0.010(6) Uani 1 1 d . U . . .
C14 C 0.0682(19) 0.227(2) 0.7079(6) 0.010(6) Uani 1 1 d . U . . .
H14A H 0.0422 0.1835 0.7259 0.016 Uiso 1 1 calc GR . . . .
H14B H 0.0806 0.2965 0.7128 0.016 Uiso 1 1 calc GR . . . .
H14C H 0.1328 0.2318 0.7014 0.016 Uiso 1 1 calc GR . . . .
C12 C -0.056(2) 0.235(2) 0.6704(6) 0.017(6) Uani 1 1 d . U . . .
H12 H -0.0376 0.2996 0.6790 0.020 Uiso 1 1 calc R . . . .
C10 C -0.160(2) 0.098(2) 0.6354(6) 0.012(6) Uani 1 1 d . U . . .
H10 H -0.2103 0.0687 0.6197 0.014 Uiso 1 1 calc R . . . .
C9 C -0.1206(19) 0.0436(19) 0.6482(6) 0.008(6) Uani 1 1 d . U . . .
H9 H -0.1414 -0.0231 0.6404 0.010 Uiso 1 1 calc R . . . .
I2 I -0.24187(12) 0.53018(12) 0.57166(5) 0.0118(4) Uani 1 1 d . . . . .
I3 I -0.15124(13) 0.44498(13) 0.65158(4) 0.0121(4) Uani 1 1 d . . . . .
Sb3 Sb -0.3333 0.3333 0.61351(8) 0.0097(7) Uani 1 3 d S T P . .
I1 I -0.14965(15) 0.43994(15) 0.49179(4) 0.0215(5) Uani 1 1 d . . . . .
Sb4 Sb -0.3333 0.3333 0.52541(7) 0.0077(7) Uani 1 3 d S T P . .
I6 I 0.05879(14) 0.17999(15) 0.27371(4) 0.0138(4) Uani 1 1 d . . . . .
Sb2 Sb 0.0000 0.0000 0.30772(8) 0.0125(7) Uani 1 3 d S T P . .
I7 I 0.20774(14) 0.72494(14) 0.23614(4) 0.0125(4) Uani 1 1 d . . . . .
Sb5 Sb 0.3333 0.6667 0.20423(7) 0.0107(7) Uani 1 3 d S T P . .
H5A H 0.3333 0.6667 0.2889(7) 0.3(7) Uiso 1 3 d DS T P . .
H2A H 0.0000 0.0000 0.7146(7) 0.2(4) Uiso 1 3 d DS T P . .


_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
Cu3 P4 2.278(17) . ?
Cu3 N2 2.04(2) 3_665 ?
Cu3 N2 2.04(2) 5_565 ?
Cu3 N2 2.04(2) . ?
P4 C26 1.91(3) . ?
P4 C26 1.91(3) 3_665 ?
P4 C26 1.91(3) 5_565 ?
C26 C27 1.34(4) . ?
C26 C31 1.34(4) . ?
C27 C28 1.39(4) . ?
C30 C31 1.39(4) . ?
C30 C29 1.36(4) . ?
C32 C31 1.55(4) . ?
C28 C29 1.37(4) . ?
C25 C24 1.47(4) . ?
C24 N2 1.15(3) . ?
I4 Sb1 3.084(3) . ?
I4 Cu1 2.730(3) . ?
I5 Sb1 2.964(3) . ?
Sb1 I4 3.084(3) 3 ?
Sb1 I4 3.084(3) 5 ?
Sb1 I5 2.964(3) 3 ?
Sb1 I5 2.964(3) 5 ?
Cu1 I4 2.730(3) 5 ?
Cu1 I4 2.730(3) 3 ?
Cu1 P1 2.272(13) . ?
P1 C1 1.85(3) 3 ?
P1 C1 1.85(3) 5 ?
P1 C1 1.85(3) . ?
C5 C4 1.31(4) . ?
C5 C6 1.47(4) . ?
C4 C3 1.37(4) . ?
C7 C6 1.50(3) . ?
C6 C1 1.42(4) . ?
C1 C2 1.38(4) . ?
C2 C3 1.43(4) . ?
Cu4 P6 2.218(15) . ?
Cu4 N3 1.97(2) 3_565 ?
Cu4 N3 1.97(2) 5_455 ?
Cu4 N3 1.97(2) . ?
P6 C35 1.87(3) . ?
P6 C35 1.87(3) 3_565 ?
P6 C35 1.87(3) 5_455 ?
C37 C38 1.44(4) . ?
C37 C36 1.38(4) . ?
C39 C38 1.41(4) . ?
C39 C40 1.42(3) . ?
C34 C33 1.41(4) . ?
C41 C40 1.45(4) . ?
C35 C36 1.41(4) . ?
C35 C40 1.44(4) . ?
N3 C33 1.24(3) . ?
Cu2 P3 2.230(14) . ?
Cu2 N1 2.01(2) . ?
Cu2 N1 2.01(2) 5_565 ?
Cu2 N1 2.01(2) 3_665 ?
P3 C15 1.86(2) 5_565 ?
P3 C15 1.863(11) . ?
P3 C15 1.864(17) 3_665 ?
C22 N1 1.20(3) . ?
C22 C23 1.38(4) . ?
C16 C15 1.3900 . ?
C16 C17 1.3900 . ?
C15 C20 1.3900 . ?
C20 C19 1.3900 . ?
C20 C21 1.51(3) . ?
C19 C18 1.3900 . ?
C18 C17 1.3900 . ?
P5 C42 1.84(3) 5_565 ?
P5 C42 1.84(3) 3_665 ?
P5 C42 1.84(3) . ?
C42 C47 1.39(4) . ?
C42 C43 1.36(4) . ?
C45 C46 1.38(4) . ?
C45 C44 1.40(4) . ?
C48 C47 1.48(4) . ?
C47 C46 1.37(3) . ?
C44 C43 1.38(4) . ?
P2 C8 1.81(3) 3 ?
P2 C8 1.81(3) 5 ?
P2 C8 1.81(3) . ?
C13 C8 1.43(4) . ?
C13 C14 1.52(4) . ?
C13 C12 1.39(4) . ?
C11 C12 1.41(4) . ?
C11 C10 1.43(4) . ?
C8 C9 1.37(4) . ?
C10 C9 1.35(4) . ?
I2 Sb3 3.158(3) . ?
I3 Sb3 2.919(3) . ?
Sb3 I2 3.158(3) 3_565 ?
Sb3 I2 3.158(3) 5_455 ?
Sb3 I3 2.919(3) 3_565 ?
Sb3 I3 2.919(3) 5_455 ?
I1 Sb4 2.820(3) . ?
Sb4 I1 2.820(3) 5_455 ?
Sb4 I1 2.820(3) 3_565 ?
I6 Sb2 2.819(3) . ?
Sb2 I6 2.819(3) 5 ?
Sb2 I6 2.819(3) 3 ?
I7 Sb5 2.819(2) . ?
Sb5 I7 2.819(2) 3_665 ?
Sb5 I7 2.819(2) 5_565 ?

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
N2 Cu3 P4 106.7(7) 3_665 . ?
N2 Cu3 P4 106.7(7) 5_565 . ?
N2 Cu3 P4 106.7(7) . . ?
N2 Cu3 N2 112.1(6) 3_665 5_565 ?
N2 Cu3 N2 112.1(6) 3_665 . ?
N2 Cu3 N2 112.1(6) 5_565 . ?
C26 P4 Cu3 114.6(8) 5_565 . ?
C26 P4 Cu3 114.6(8) 3_665 . ?
C26 P4 Cu3 114.6(8) . . ?
C26 P4 C26 103.8(10) . 3_665 ?
C26 P4 C26 103.9(10) 5_565 3_665 ?
C26 P4 C26 103.9(10) 5_565 . ?
C27 C26 P4 120(2) . . ?
C31 C26 P4 118(2) . . ?
C31 C26 C27 122(3) . . ?
C26 C27 C28 119(3) . . ?
C29 C30 C31 121(3) . . ?
C29 C28 C27 121(3) . . ?
N2 C24 C25 178(3) . . ?
C26 C31 C30 119(3) . . ?
C26 C31 C32 126(3) . . ?
C30 C31 C32 116(2) . . ?
C30 C29 C28 118(3) . . ?
C24 N2 Cu3 151(2) . . ?
Cu1 I4 Sb1 70.38(12) . . ?
I4 Sb1 I4 82.93(8) 3 . ?
I4 Sb1 I4 82.93(8) 3 5 ?
I4 Sb1 I4 82.93(8) 5 . ?
I5 Sb1 I4 175.22(11) 3 3 ?
I5 Sb1 I4 175.22(11) 5 5 ?
I5 Sb1 I4 92.84(5) 3 . ?
I5 Sb1 I4 92.84(5) 5 3 ?
I5 Sb1 I4 92.84(5) . 5 ?
I5 Sb1 I4 94.38(5) . 3 ?
I5 Sb1 I4 175.22(11) . . ?
I5 Sb1 I4 94.38(5) 3 5 ?
I5 Sb1 I4 94.38(5) 5 . ?
I5 Sb1 I5 89.68(9) 3 5 ?
I5 Sb1 I5 89.68(9) 3 . ?
I5 Sb1 I5 89.68(9) 5 . ?
I4 Cu1 I4 96.85(14) 5 3 ?
I4 Cu1 I4 96.85(14) . 3 ?
I4 Cu1 I4 96.85(14) . 5 ?
P1 Cu1 I4 120.25(11) . . ?
P1 Cu1 I4 120.25(11) . 3 ?
P1 Cu1 I4 120.25(11) . 5 ?
C1 P1 Cu1 116.5(9) 5 . ?
C1 P1 Cu1 116.5(9) 3 . ?
C1 P1 Cu1 116.5(9) . . ?
C1 P1 C1 101.6(11) 5 . ?
C1 P1 C1 101.6(11) 5 3 ?
C1 P1 C1 101.6(11) . 3 ?
C4 C5 C6 124(3) . . ?
C5 C4 C3 120(3) . . ?
C5 C6 C7 122(2) . . ?
C1 C6 C5 114(2) . . ?
C1 C6 C7 123(2) . . ?
C6 C1 P1 117.7(19) . . ?
C2 C1 P1 119(2) . . ?
C2 C1 C6 123(3) . . ?
C1 C2 C3 117(3) . . ?
C4 C3 C2 122(3) . . ?
N3 Cu4 P6 119.5(7) 5_455 . ?
N3 Cu4 P6 119.5(7) 3_565 . ?
N3 Cu4 P6 119.5(7) . . ?
N3 Cu4 N3 97.9(9) 5_455 . ?
N3 Cu4 N3 97.9(9) 5_455 3_565 ?
N3 Cu4 N3 97.9(9) . 3_565 ?
C35 P6 Cu4 116.6(9) 3_565 . ?
C35 P6 Cu4 116.6(9) 5_455 . ?
C35 P6 Cu4 116.6(9) . . ?
C35 P6 C35 101.5(11) . 3_565 ?
C35 P6 C35 101.5(11) 3_565 5_455 ?
C35 P6 C35 101.5(11) . 5_455 ?
C36 C37 C38 120(2) . . ?
C38 C39 C40 123(2) . . ?
C39 C38 C37 119(3) . . ?
C36 C35 P6 121.1(19) . . ?
C36 C35 C40 123(2) . . ?
C40 C35 P6 115.6(19) . . ?
C37 C36 C35 120(3) . . ?
C33 N3 Cu4 171(2) . . ?
N3 C33 C34 175(3) . . ?
C39 C40 C41 117(2) . . ?
C39 C40 C35 115(2) . . ?
C35 C40 C41 128(2) . . ?
N1 Cu2 P3 116.3(6) 3_665 . ?
N1 Cu2 P3 116.3(6) 5_565 . ?
N1 Cu2 P3 116.3(6) . . ?
N1 Cu2 N1 101.8(8) . 3_665 ?
N1 Cu2 N1 101.8(8) . 5_565 ?
N1 Cu2 N1 101.8(8) 5_565 3_665 ?
C15 P3 Cu2 116.1(12) 3_665 . ?
C15 P3 Cu2 116.1(12) 5_565 . ?
C15 P3 Cu2 116.1(6) . . ?
C15 P3 C15 102.1(11) 5_565 . ?
C15 P3 C15 102.1(13) 5_565 3_665 ?
C15 P3 C15 102.1(13) 3_665 . ?
N1 C22 C23 174(3) . . ?
C22 N1 Cu2 175(2) . . ?
C15 C16 C17 120.0 . . ?
C16 C15 P3 119.6(8) . . ?
C16 C15 C20 120.0 . . ?
C20 C15 P3 120.3(8) . . ?
C15 C20 C21 122.5(13) . . ?
C19 C20 C15 120.0 . . ?
C19 C20 C21 117.5(13) . . ?
C20 C19 C18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C42 P5 C42 108.9(10) 5_565 3_665 ?
C42 P5 C42 108.9(10) 5_565 . ?
C42 P5 C42 108.9(10) 3_665 . ?
C47 C42 P5 120(2) . . ?
C43 C42 P5 120(2) . . ?
C43 C42 C47 121(2) . . ?
C46 C45 C44 120(3) . . ?
C42 C47 C48 124(2) . . ?
C46 C47 C42 116(2) . . ?
C46 C47 C48 119(2) . . ?
C47 C46 C45 124(2) . . ?
C43 C44 C45 116(3) . . ?
C42 C43 C44 124(3) . . ?
C8 P2 C8 109.7(9) 5 . ?
C8 P2 C8 109.7(9) 3 . ?
C8 P2 C8 109.7(9) 3 5 ?
C8 C13 C14 124(2) . . ?
C12 C13 C8 115(3) . . ?
C12 C13 C14 121(3) . . ?
C12 C11 C10 117(3) . . ?
C13 C8 P2 120(2) . . ?
C9 C8 P2 119(2) . . ?
C9 C8 C13 121(2) . . ?
C13 C12 C11 125(3) . . ?
C9 C10 C11 118(3) . . ?
C10 C9 C8 124(2) . . ?
I2 Sb3 I2 89.05(9) 3_565 . ?
I2 Sb3 I2 89.05(9) 5_455 3_565 ?
I2 Sb3 I2 89.05(9) 5_455 . ?
I3 Sb3 I2 175.80(5) . 3_565 ?
I3 Sb3 I2 87.63(5) . . ?
I3 Sb3 I2 175.80(5) 3_565 5_455 ?
I3 Sb3 I2 93.48(5) 3_565 . ?
I3 Sb3 I2 175.80(5) 5_455 . ?
I3 Sb3 I2 93.47(5) . 5_455 ?
I3 Sb3 I2 87.63(5) 5_455 5_455 ?
I3 Sb3 I2 87.63(5) 3_565 3_565 ?
I3 Sb3 I2 93.48(5) 5_455 3_565 ?
I3 Sb3 I3 89.99(10) . 3_565 ?
I3 Sb3 I3 89.99(10) . 5_455 ?
I3 Sb3 I3 89.99(10) 5_455 3_565 ?
I1 Sb4 I1 94.68(9) 5_455 . ?
I1 Sb4 I1 94.68(9) 5_455 3_565 ?
I1 Sb4 I1 94.68(9) . 3_565 ?
I6 Sb2 I6 94.12(9) 3 5 ?
I6 Sb2 I6 94.11(9) 5 . ?
I6 Sb2 I6 94.11(9) 3 . ?
I7 Sb5 I7 97.07(9) . 5_565 ?
I7 Sb5 I7 97.07(9) 5_565 3_665 ?
I7 Sb5 I7 97.07(9) . 3_665 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P4 C26 C27 C28 178(2) . . . . ?
P4 C26 C31 C30 177(2) . . . . ?
P4 C26 C31 C32 -1(4) . . . . ?
C26 C27 C28 C29 6(4) . . . . ?
C27 C26 C31 C30 0(4) . . . . ?
C27 C26 C31 C32 -178(3) . . . . ?
C27 C28 C29 C30 -2(4) . . . . ?
C31 C26 C27 C28 -5(4) . . . . ?
C31 C30 C29 C28 -3(4) . . . . ?
C29 C30 C31 C26 4(4) . . . . ?
C29 C30 C31 C32 -177(2) . . . . ?
Cu1 P1 C1 C6 -49(2) . . . . ?
Cu1 P1 C1 C2 130(2) . . . . ?
P1 C1 C2 C3 179(2) . . . . ?
C5 C4 C3 C2 -1(5) . . . . ?
C5 C6 C1 P1 178.7(19) . . . . ?
C5 C6 C1 C2 0(4) . . . . ?
C4 C5 C6 C7 -173(3) . . . . ?
C4 C5 C6 C1 2(4) . . . . ?
C7 C6 C1 P1 -6(3) . . . . ?
C7 C6 C1 C2 175(3) . . . . ?
C6 C5 C4 C3 -2(4) . . . . ?
C6 C1 C2 C3 -2(4) . . . . ?
C1 P1 C1 C6 -176.4(19) 3 . . . ?
C1 P1 C1 C6 79(3) 5 . . . ?
C1 P1 C1 C2 -102.6(18) 5 . . . ?
C1 P1 C1 C2 2(3) 3 . . . ?
C1 C2 C3 C4 2(4) . . . . ?
Cu4 P6 C35 C36 -129(2) . . . . ?
Cu4 P6 C35 C40 48(2) . . . . ?
P6 C35 C36 C37 179(2) . . . . ?
P6 C35 C40 C39 -176.5(19) . . . . ?
P6 C35 C40 C41 3(4) . . . . ?
C38 C37 C36 C35 -3(4) . . . . ?
C38 C39 C40 C41 179(2) . . . . ?
C38 C39 C40 C35 -2(4) . . . . ?
C35 P6 C35 C36 -1(3) 3_565 . . . ?
C35 P6 C35 C36 103.0(16) 5_455 . . . ?
C35 P6 C35 C40 -80(3) 5_455 . . . ?
C35 P6 C35 C40 176.0(18) 3_565 . . . ?
C36 C37 C38 C39 2(4) . . . . ?
C36 C35 C40 C39 1(4) . . . . ?
C36 C35 C40 C41 -180(3) . . . . ?
C40 C39 C38 C37 0(4) . . . . ?
C40 C35 C36 C37 2(4) . . . . ?
Cu2 P3 C15 C16 129.6(7) . . . . ?
Cu2 P3 C15 C20 -46.9(10) . . . . ?
P3 C15 C20 C19 176.5(12) . . . . ?
P3 C15 C20 C21 -3.7(17) . . . . ?
C16 C15 C20 C19 0.0 . . . . ?
C16 C15 C20 C21 179.8(17) . . . . ?
C15 P3 C15 C16 -103.1(8) 5_565 . . . ?
C15 P3 C15 C16 2.3(14) 3_665 . . . ?
C15 P3 C15 C20 80.4(19) 5_565 . . . ?
C15 P3 C15 C20 -174.2(10) 3_665 . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C15 C20 C19 C18 0.0 . . . . ?
C20 C19 C18 C17 0.0 . . . . ?
C19 C18 C17 C16 0.0 . . . . ?
C17 C16 C15 P3 -176.6(12) . . . . ?
C17 C16 C15 C20 0.0 . . . . ?
C21 C20 C19 C18 -179.8(17) . . . . ?
P5 C42 C47 C48 5(4) . . . . ?
P5 C42 C47 C46 -179.9(19) . . . . ?
P5 C42 C43 C44 -178(2) . . . . ?
C42 P5 C42 C47 69(3) 5_565 . . . ?
C42 P5 C42 C47 -172.8(19) 3_665 . . . ?
C42 P5 C42 C43 -108.6(16) 5_565 . . . ?
C42 P5 C42 C43 10(3) 3_665 . . . ?
C42 C47 C46 C45 -1(4) . . . . ?
C45 C44 C43 C42 -2(4) . . . . ?
C48 C47 C46 C45 174(2) . . . . ?
C47 C42 C43 C44 4(4) . . . . ?
C46 C45 C44 C43 -2(4) . . . . ?
C44 C45 C46 C47 3(4) . . . . ?
C43 C42 C47 C48 -178(3) . . . . ?
C43 C42 C47 C46 -3(4) . . . . ?
P2 C8 C9 C10 -177(2) . . . . ?
C13 C8 C9 C10 -5(4) . . . . ?
C11 C10 C9 C8 3(4) . . . . ?
C8 P2 C8 C13 -68(3) 5 . . . ?
C8 P2 C8 C13 171.7(19) 3 . . . ?
C8 P2 C8 C9 103.6(15) 5 . . . ?
C8 P2 C8 C9 -17(3) 3 . . . ?
C8 C13 C12 C11 -8(4) . . . . ?
C14 C13 C8 P2 -6(4) . . . . ?
C14 C13 C8 C9 -178(2) . . . . ?
C14 C13 C12 C11 177(3) . . . . ?
C12 C13 C8 P2 179(2) . . . . ?
C12 C13 C8 C9 8(4) . . . . ?
C12 C11 C10 C9 -3(4) . . . . ?
C10 C11 C12 C13 6(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.64(7)
2 0.36(7)

####################################################################### 
# 
# 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_jhx152_2_pl
_database_code_depnum_ccdc_archive 'CCDC 2102781'
loop_
_audit_author_name
_audit_author_address
'Jakob Moebs'
;Philipps University Marburg
Germany
;
_audit_update_record             
;
2021-10-19 deposited with the CCDC.	2021-10-21 downloaded from the CCDC.
;
_audit_creation_date             2021-10-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H42 Cu2 I6 P2 Sb1, 1(C21 H22 P)'
_chemical_formula_sum            'C63 H64 Cu2 I6 P3 Sb'
_chemical_formula_weight         1924.28
_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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   15.8066(5)
_cell_length_b                   15.8066(5)
_cell_length_c                   22.7061(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4913.0(3)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.781
_shelx_estimated_absorpt_T_min   0.691
_exptl_absorpt_coefficient_mu    3.991
_exptl_absorpt_correction_T_max  0.3312
_exptl_absorpt_correction_T_min  0.2775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0641 before and 0.0539 after correction.
The Ratio of minimum to maximum transmission is 0.8379.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.951
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2742
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.065
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            33984
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.440
_diffrn_reflns_theta_min         2.331
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1620
_reflns_number_total             2024
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       'Bruker AXS APEX3 v2018.7-2'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.847
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       0.000136(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         2024
_refine_ls_number_restraints     285
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0364
_refine_ls_restrained_S_all      1.106
_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)+(0.0088P)²+46.7258P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0647
_refine_ls_wR_factor_ref         0.0695
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All P(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C26-C28 \\sim C28-C22
 with sigma of 0.001
 C23-P2 \\sim P2-C27
 with sigma of 0.001
 C12-C14 \\sim C14-C8
 with sigma of 0.001
 P2-C8 \\sim P2-C15 \\sim P2-C22
 with sigma of 0.001
 C16-P2 \\sim P2-C20
 with sigma of 0.001
 C14-C13 \\sim C20-C21 \\sim C27-C28
 with sigma of 0.001
 C15-C21 \\sim C21-C19
 with sigma of 0.001
 C13-P2 \\sim P2-C9
 with sigma of 0.001
3. Restrained planarity
 C22, C27, C26, C25, C24, C23, C28, P2
 with sigma of 0.001
 C15, C20, C19, C18, C17, C16, C21
 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(C13) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C23)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C8) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C22) \\sim Ueq, Uanis(P2) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C27) \\sim Ueq,
Uanis(C23) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C19)
\\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C26) \\sim Ueq,
Uanis(C28) \\sim Ueq, Uanis(C24) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 P2, C15, C22, C8, C20, C16, C27, C23, C13, C9, C19, C21, C17, C26, C28, C24,
 C12, C14, C10, C18, C25, C11
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 P2, C8, C15, C22, C13, C9, C20, C16, C27, C23, C12, C14, C10, C19, C21, C17,
 C26, C28, C24, C11, C18, C25
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Fixed Sof: P2(0.16667) H2(0.16667) C13(0.16667) C12(0.16667) H12(0.16667)
 C11(0.16667) H11(0.16667) C10(0.16667) H10(0.16667) C9(0.16667) H9(0.16667)
 C8(0.16667) C14(0.16667) H14A(0.16667) H14B(0.16667) H14C(0.16667)
 C15(0.16667) C20(0.16667) C19(0.16667) H19(0.16667) C18(0.16667) H18(0.16667)
 C17(0.16667) H17(0.16667) C16(0.16667) H16(0.16667) C22(0.16667) C27(0.16667)
 C26(0.16667) H26(0.16667) C25(0.16667) H25(0.16667) C24(0.16667) H24(0.16667)
 C23(0.16667) H23(0.16667) C21(0.16667) H21A(0.16667) H21B(0.16667)
 H21C(0.16667) C28(0.16667) H28A(0.16667) H28B(0.16667) H28C(0.16667)
7.a Ternary CH refined with riding coordinates and stretchable bonds:
 P2(H2)
7.b Aromatic/amide H refined with riding coordinates:
 C2(H2A), C5(H5), C4(H4), C3(H3), C12(H12), C11(H11), C10(H10), C9(H9),
 C19(H19), C18(H18), C17(H17), C16(H16), C26(H26), C25(H25), C24(H24), C23(H23)
7.c Fitted hexagon refined as free rotating group:
 C2(C1,C6,C5,C4,C3), C13(C12,C11,C10,C9,C8), C15(C20,C19,C18,C17,C16), C22(C27,
 C26,C25,C24,C23)
7.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C14(H14A,H14B,H14C), C21(H21A,H21B,H21C), C28(H28A,H28B,H28C)
;
_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
I1 I 0.29447(4) 0.79108(3) 0.58343(2) 0.07246(19) Uani 1 1 d . . . . .
Sb1 Sb 0.333333 0.666667 0.666667 0.0660(3) Uani 1 6 d S T P . .
Cu1 Cu 0.333333 0.666667 0.52522(4) 0.0553(3) Uani 1 3 d S T P . .
P1 P 0.333333 0.666667 0.42679(8) 0.0475(6) Uani 1 3 d S T P . .
C2 C 0.4903(3) 0.7178(3) 0.35028(15) 0.0662(17) Uani 1 1 d G . . . .
H2A H 0.479832 0.769695 0.338946 0.079 Uiso 1 1 calc R U . . .
C1 C 0.4304(3) 0.6505(3) 0.39231(14) 0.0548(15) Uani 1 1 d G . . . .
C6 C 0.4457(3) 0.5746(3) 0.40889(14) 0.0611(16) Uani 1 1 d G . . . .
C5 C 0.5210(4) 0.5659(3) 0.38344(18) 0.086(2) Uani 1 1 d G . . . .
H5 H 0.531476 0.514038 0.394776 0.103 Uiso 1 1 calc R U . . .
C4 C 0.5810(3) 0.6332(4) 0.3414(2) 0.105(3) Uani 1 1 d G . . . .
H4 H 0.632413 0.627292 0.324015 0.126 Uiso 1 1 calc R U . . .
C3 C 0.5656(3) 0.7091(3) 0.32483(17) 0.089(2) Uani 1 1 d G . . . .
H3 H 0.606592 0.755121 0.296099 0.107 Uiso 1 1 calc R U . . .
C7 C 0.3812(5) 0.4974(5) 0.4533(2) 0.0626(16) Uani 1 1 d . . . . .
H7A H 0.391555 0.527061 0.492439 0.094 Uiso 1 1 calc R U . . .
H7B H 0.397906 0.445423 0.454139 0.094 Uiso 1 1 calc R U . . .
H7C H 0.312569 0.469716 0.441986 0.094 Uiso 1 1 calc R U . . .
P2 P 0.0088(6) -0.0045(6) 0.51335(19) 0.038(2) Uani 0.1667 1 d D U P A -1
H2 H 0.0061(7) -0.0103(8) 0.583(7) 0.046 Uiso 0.1667 1 calc R U P A -1
C13 C 0.1165(9) 0.1955(7) 0.5156(7) 0.032(3) Uani 0.1667 1 d DG U P A -1
C12 C 0.1346(11) 0.2887(7) 0.5015(8) 0.034(5) Uani 0.1667 1 d DG . P A -1
H12 H 0.190370 0.344360 0.517149 0.040 Uiso 0.1667 1 calc R U P A -1
C11 C 0.0710(13) 0.3003(9) 0.4646(9) 0.039(6) Uani 0.1667 1 d G . P A -1
H11 H 0.083414 0.364009 0.454931 0.046 Uiso 0.1667 1 calc R U P A -1
C10 C -0.0106(13) 0.2188(11) 0.4417(9) 0.035(4) Uani 0.1667 1 d G U P A -1
H10 H -0.054018 0.226796 0.416435 0.042 Uiso 0.1667 1 calc R U P A -1
C9 C -0.0287(11) 0.1256(9) 0.4558(8) 0.032(4) Uani 0.1667 1 d DG U P A -1
H9 H -0.084496 0.069932 0.440158 0.039 Uiso 0.1667 1 calc R U P A -1
C8 C 0.0348(9) 0.1140(7) 0.4927(7) 0.033(3) Uani 0.1667 1 d DG U P A -1
C14 C 0.1878(12) 0.1823(8) 0.5574(9) 0.033(5) Uani 0.1667 1 d D . P A -1
H14A H 0.253144 0.213632 0.539800 0.050 Uiso 0.1667 1 calc R U P A -1
H14B H 0.164155 0.112544 0.562976 0.050 Uiso 0.1667 1 calc R U P A -1
H14C H 0.190747 0.212594 0.595582 0.050 Uiso 0.1667 1 calc R U P A -1
C15 C -0.1005(7) -0.1043(7) 0.4862(5) 0.039(4) Uani 0.1667 1 d DG U P A -1
C20 C -0.1901(7) -0.1232(8) 0.5088(5) 0.050(5) Uani 0.1667 1 d DG U P A -1
C19 C -0.2757(7) -0.2046(10) 0.4898(7) 0.054(6) Uani 0.1667 1 d DG U P A -1
H19 H -0.336873 -0.217605 0.505260 0.065 Uiso 0.1667 1 calc R U P A -1
C18 C -0.2718(10) -0.2670(10) 0.4482(8) 0.048(6) Uani 0.1667 1 d G . P A -1
H18 H -0.330268 -0.322670 0.435163 0.058 Uiso 0.1667 1 calc R U P A -1
C17 C -0.1822(11) -0.2481(9) 0.4256(7) 0.043(5) Uani 0.1667 1 d G U P A -1
H17 H -0.179535 -0.290719 0.397096 0.052 Uiso 0.1667 1 calc R U P A -1
C16 C -0.0966(9) -0.1667(9) 0.4446(6) 0.045(5) Uani 0.1667 1 d DG U P A -1
H16 H -0.035406 -0.153702 0.429126 0.054 Uiso 0.1667 1 calc R U P A -1
C22 C 0.1044(7) -0.0229(7) 0.4885(3) 0.036(4) Uani 0.1667 1 d DG U P A -1
C27 C 0.1124(8) -0.1011(8) 0.5097(5) 0.032(4) Uani 0.1667 1 d DG U P A -1
C26 C 0.1876(10) -0.1155(11) 0.4902(7) 0.037(5) Uani 0.1667 1 d DG U P A -1
H26 H 0.192999 -0.168981 0.504733 0.045 Uiso 0.1667 1 calc R U P A -1
C25 C 0.2548(11) -0.0517(13) 0.4494(8) 0.047(7) Uani 0.1667 1 d G . P A -1
H25 H 0.306219 -0.061568 0.436099 0.056 Uiso 0.1667 1 calc R U P A -1
C24 C 0.2469(10) 0.0265(13) 0.4282(8) 0.043(5) Uani 0.1667 1 d G U P A -1
H24 H 0.292852 0.070109 0.400345 0.051 Uiso 0.1667 1 calc R U P A -1
C23 C 0.1717(9) 0.0409(10) 0.4477(6) 0.043(4) Uani 0.1667 1 d DG U P A -1
H23 H 0.166265 0.094374 0.433225 0.051 Uiso 0.1667 1 calc R U P A -1
C21 C -0.1945(9) -0.0530(12) 0.5557(7) 0.059(8) Uani 0.1667 1 d D U P A -1
H21A H -0.197179 0.000524 0.535664 0.089 Uiso 0.1667 1 calc R U P A -1
H21B H -0.136145 -0.026220 0.580659 0.089 Uiso 0.1667 1 calc R U P A -1
H21C H -0.252925 -0.089283 0.580151 0.089 Uiso 0.1667 1 calc R U P A -1
C28 C 0.0367(12) -0.1729(10) 0.5556(7) 0.039(4) Uani 0.1667 1 d D U P A -1
H28A H -0.007013 -0.148751 0.567571 0.059 Uiso 0.1667 1 calc R U P A -1
H28B H 0.071347 -0.177268 0.590261 0.059 Uiso 0.1667 1 calc R U P A -1
H28C H -0.001731 -0.237793 0.537843 0.059 Uiso 0.1667 1 calc R U P A -1


_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
I1 Sb1 3.0040(4) . ?
I1 Cu1 2.6832(6) . y
Cu1 P1 2.235(2) . y
P1 C1 1.850(3) . ?
P1 C1 1.850(5) 2_665 ?
P1 C1 1.850(6) 3_565 ?
C2 H2A 0.9500 . ?
C2 C1 1.3900 . ?
C2 C3 1.3900 . ?
C1 C6 1.3900 . ?
C6 C5 1.3900 . ?
C6 C7 1.517(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C3 1.3900 . ?
C3 H3 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
P2 H2 1.58(17) . ?
P2 C8 1.768(6) . ?
P2 C15 1.768(6) . ?
P2 C22 1.768(6) . ?
C13 C12 1.3900 . ?
C13 C8 1.3900 . ?
C13 C14 1.565(14) . ?
C12 H12 0.9500 . ?
C12 C11 1.3900 . ?
C11 H11 0.9500 . ?
C11 C10 1.3900 . ?
C10 H10 0.9500 . ?
C10 C9 1.3900 . ?
C9 H9 0.9500 . ?
C9 C8 1.3900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C20 1.3900 . ?
C15 C16 1.3900 . ?
C20 C19 1.3900 . ?
C20 C21 1.565(14) . ?
C19 H19 0.9500 . ?
C19 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C16 1.3900 . ?
C16 H16 0.9500 . ?
C22 C27 1.3900 . ?
C22 C23 1.3900 . ?
C27 C26 1.3900 . ?
C27 C28 1.565(14) . ?
C26 H26 0.9500 . ?
C26 C25 1.3900 . ?
C25 H25 0.9500 . ?
C25 C24 1.3900 . ?
C24 H24 0.9500 . ?
C24 C23 1.3900 . ?
C23 H23 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?

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
Cu1 I1 Sb1 68.50(2) . . ?
I1 Sb1 I1 180.0 14_456 2_665 ?
I1 Sb1 I1 95.380(10) 14_456 3_565 ?
I1 Sb1 I1 95.378(10) 13_566 2_665 ?
I1 Sb1 I1 84.624(10) . 3_565 ?
I1 Sb1 I1 95.379(10) 13_566 3_565 ?
I1 Sb1 I1 84.624(10) . 2_665 ?
I1 Sb1 I1 180.0 . 13_566 ?
I1 Sb1 I1 95.376(10) . 15_556 ?
I1 Sb1 I1 95.379(10) 15_556 2_665 ?
I1 Sb1 I1 84.622(10) 13_566 15_556 ?
I1 Sb1 I1 95.375(10) . 14_456 ?
I1 Sb1 I1 84.619(10) 14_456 15_556 ?
I1 Sb1 I1 180.0 15_556 3_565 ?
I1 Sb1 I1 84.623(10) 13_566 14_456 ?
I1 Sb1 I1 84.622(10) 2_665 3_565 ?
I1 Cu1 I1 97.82(3) . 2_665 y
I1 Cu1 I1 97.82(3) . 3_565 y
I1 Cu1 I1 97.82(3) 2_665 3_565 y
P1 Cu1 I1 119.509(19) . 2_665 y
P1 Cu1 I1 119.510(19) . . y
P1 Cu1 I1 119.509(19) . 3_565 y
C1 P1 Cu1 115.0(3) 2_665 . ?
C1 P1 Cu1 115.0(3) 3_565 . ?
C1 P1 Cu1 115.04(12) . . ?
C1 P1 C1 103.4(3) 3_565 . ?
C1 P1 C1 103.4(3) 2_665 3_565 ?
C1 P1 C1 103.4(3) 2_665 . ?
C1 C2 H2A 120.0 . . ?
C1 C2 C3 120.0 . . ?
C3 C2 H2A 120.0 . . ?
C2 C1 P1 118.7(2) . . ?
C2 C1 C6 120.0 . . ?
C6 C1 P1 121.3(2) . . ?
C1 C6 C5 120.0 . . ?
C1 C6 C7 122.5(3) . . ?
C5 C6 C7 117.4(3) . . ?
C6 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C8 P2 H2 108.1 . . ?
C8 P2 C15 117.3(6) . . ?
C8 P2 C22 108.9(7) . . ?
C15 P2 H2 108.1 . . ?
C15 P2 C22 106.1(4) . . ?
C22 P2 H2 108.1 . . ?
C12 C13 C8 120.0 . . ?
C12 C13 C14 120.0 . . ?
C8 C13 C14 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C13 C8 P2 120.0 . . ?
C9 C8 P2 120.0 . . ?
C9 C8 C13 120.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 P2 120.0 . . ?
C20 C15 C16 120.0 . . ?
C16 C15 P2 119.9 . . ?
C15 C20 C19 120.0 . . ?
C15 C20 C21 120.0 . . ?
C19 C20 C21 120.0 . . ?
C20 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C27 C22 P2 120.0 . . ?
C27 C22 C23 120.0 . . ?
C23 C22 P2 120.0 . . ?
C22 C27 C28 120.0 . . ?
C26 C27 C22 120.0 . . ?
C26 C27 C28 120.0 . . ?
C27 C26 H26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C25 H25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 C1 C2 -127.46(19) . . . . ?
Cu1 P1 C1 C6 50.7(3) . . . . ?
P1 C1 C6 C5 -178.1(3) . . . . ?
P1 C1 C6 C7 3.5(4) . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C2 C1 C6 C7 -178.4(4) . . . . ?
C1 P1 C1 C2 -1.2(4) 2_665 . . . ?
C1 P1 C1 C2 106.3(2) 3_565 . . . ?
C1 P1 C1 C6 -75.5(5) 3_565 . . . ?
C1 P1 C1 C6 176.9(3) 2_665 . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C1 C6 C5 C4 0.0 . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C3 C2 C1 P1 178.2(3) . . . . ?
C3 C2 C1 C6 0.0 . . . . ?
C7 C6 C5 C4 178.4(4) . . . . ?
P2 C15 C20 C19 -176.6(10) . . . . ?
P2 C15 C20 C21 3.4(10) . . . . ?
P2 C15 C16 C17 176.6(10) . . . . ?
P2 C22 C27 C26 180.0 . . . . ?
P2 C22 C27 C28 0.00(4) . . . . ?
P2 C22 C23 C24 180.0 . . . . ?
C13 C12 C11 C10 0.0 . . . . ?
C12 C13 C8 P2 -177.1(13) . . . . ?
C12 C13 C8 C9 0.0 . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C11 C10 C9 C8 0.0 . . . . ?
C10 C9 C8 P2 177.1(13) . . . . ?
C10 C9 C8 C13 0.0 . . . . ?
C8 P2 C15 C20 -72.6(10) . . . . ?
C8 P2 C15 C16 110.8(9) . . . . ?
C8 P2 C22 C27 166.1(5) . . . . ?
C8 P2 C22 C23 -13.9(5) . . . . ?
C8 C13 C12 C11 0.0 . . . . ?
C14 C13 C12 C11 -179.8(18) . . . . ?
C14 C13 C8 P2 2.7(17) . . . . ?
C14 C13 C8 C9 179.8(18) . . . . ?
C15 P2 C8 C13 176.0(8) . . . . ?
C15 P2 C8 C9 -1.1(12) . . . . ?
C15 P2 C22 C27 -66.8(6) . . . . ?
C15 P2 C22 C23 113.2(6) . . . . ?
C15 C20 C19 C18 0.0 . . . . ?
C20 C15 C16 C17 0.0 . . . . ?
C20 C19 C18 C17 0.0 . . . . ?
C19 C18 C17 C16 0.0 . . . . ?
C18 C17 C16 C15 0.0 . . . . ?
C16 C15 C20 C19 0.0 . . . . ?
C16 C15 C20 C21 180.0 . . . . ?
C22 P2 C8 C13 -63.6(10) . . . . ?
C22 P2 C8 C9 119.3(9) . . . . ?
C22 P2 C15 C20 165.5(7) . . . . ?
C22 P2 C15 C16 -11.1(7) . . . . ?
C22 C27 C26 C25 0.0 . . . . ?
C27 C22 C23 C24 0.0 . . . . ?
C27 C26 C25 C24 0.0 . . . . ?
C26 C25 C24 C23 0.0 . . . . ?
C25 C24 C23 C22 0.0 . . . . ?
C23 C22 C27 C26 0.0 . . . . ?
C23 C22 C27 C28 180.0 . . . . ?
C21 C20 C19 C18 180.0 . . . . ?
C28 C27 C26 C25 180.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_jmx044_2
_database_code_depnum_ccdc_archive 'CCDC 2102785'
loop_
_audit_author_name
_audit_author_address
'Jakob Moebs'
;Philipps University Marburg
Germany
;
_audit_update_record             
;
2021-10-08 deposited with the CCDC.	2021-10-21 downloaded from the CCDC.
;
_audit_creation_date             2020-07-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H84 Cu2 I12 P4 Sb2'
_chemical_formula_sum            'C84 H84 Cu2 I12 P4 Sb2'
_chemical_formula_weight         3110.77
_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 0.0181 0.0091 '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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 '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                   14.1928(2)
_cell_length_b                   14.5293(2)
_cell_length_c                   14.6615(4)
_cell_angle_alpha                117.9820(10)
_cell_angle_beta                 104.6040(10)
_cell_angle_gamma                105.1260(10)
_cell_volume                     2315.30(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    42051
_cell_measurement_temperature    100
_cell_measurement_theta_max      76.33
_cell_measurement_theta_min      3.54
_shelx_estimated_absorpt_T_max   0.111
_shelx_estimated_absorpt_T_min   0.088
_exptl_absorpt_coefficient_mu    37.467
_exptl_absorpt_correction_T_max  0.0004
_exptl_absorpt_correction_T_min  0
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens in: F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard,
Copenhagen (1970), 255 - 270. Afterwards scaling of reflection intensities was
performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta
Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.231
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1444
_exptl_crystal_size_max          0.126
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.105
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            59560
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         67.500
_diffrn_reflns_theta_min         3.533
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  Stoe_Stadivari_Cu
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6569
_reflns_number_total             8276
_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       'X-Area Recipe 1.34.0.0 (STOE, 2019)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.154.0 (STOE, 2019)'
_computing_data_reduction        
'X-Area Integrate 1.77.0.0 (STOE, 2019) X-Area LANA 1.77.1.0 (STOE, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.740
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         8276
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0357
_refine_ls_restrained_S_all      0.950
_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)+(0.0600P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0889
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C33(H33), C9(H9), C2(H2), C23(H23), C37(H37), C30(H30), C5(H5), C38(H38),
 C25(H25), C32(H32), C12(H12), C40(H40), C24(H24), C10(H10), C31(H31), C26(H26),
  C18(H18), C39(H39), C11(H11), C3(H3), C4(H4), C16(H16), C19(H19), C17(H17)
2.b Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C42(H42A,H42B,H42C), C35(H35A,H35B,H35C), C21(H21A,H21B,
 H21C), C14(H14A,H14B,H14C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
I6 I 0.80289(4) 0.83380(4) 1.15387(4) 0.03708(10) Uani 1 1 d . . . . .
Sb1 Sb 0.85899(4) 0.85281(4) 0.98788(4) 0.03347(10) Uani 1 1 d . . . . .
I4 I 0.92455(4) 0.90295(4) 0.80855(4) 0.03590(10) Uani 1 1 d . . . . .
I2 I 0.97731(4) 1.24555(4) 0.99291(4) 0.03836(11) Uani 1 1 d . . . . .
I5 I 0.68992(4) 0.62476(4) 0.80901(4) 0.04045(11) Uani 1 1 d . . . . .
I1 I 0.91448(4) 1.40250(4) 1.21343(4) 0.04196(11) Uani 1 1 d . . . . .
I3 I 0.72294(4) 0.97279(4) 0.97192(4) 0.04184(11) Uani 1 1 d . . . . .
Cu1 Cu 0.81089(9) 1.02970(9) 0.84897(9) 0.0386(2) Uani 1 1 d . . . . .
P1 P 0.81469(15) 1.50769(15) 1.28678(15) 0.0355(4) Uani 1 1 d . . . . .
P2 P 0.68438(15) 1.01391(15) 0.70399(15) 0.0342(3) Uani 1 1 d . . . . .
C41 C 0.6100(6) 0.7739(6) 0.5369(6) 0.0380(15) Uani 1 1 d . . . . .
C36 C 0.6415(6) 0.8859(6) 0.5592(6) 0.0369(15) Uani 1 1 d . . . . .
C33 C 0.4541(6) 1.0664(7) 0.8186(7) 0.0442(17) Uani 1 1 d . . . . .
H33 H 0.452239 1.115724 0.888728 0.053 Uiso 1 1 calc R . . . .
C1 C 0.8962(6) 1.6639(6) 1.3803(6) 0.0387(15) Uani 1 1 d . . . . .
C9 C 0.5996(6) 1.4191(6) 1.1487(6) 0.0391(15) Uani 1 1 d . . . . .
H9 H 0.589597 1.413370 1.207838 0.047 Uiso 1 1 calc R . . . .
C2 C 0.8448(6) 1.7284(6) 1.3598(6) 0.0384(15) Uani 1 1 d . . . . .
H2 H 0.780467 1.690569 1.291265 0.046 Uiso 1 1 calc R . . . .
C23 C 0.6652(6) 1.2019(6) 0.7018(6) 0.0345(14) Uani 1 1 d . . . . .
H23 H 0.596632 1.172570 0.701021 0.041 Uiso 1 1 calc R . . . .
C37 C 0.6387(6) 0.8987(6) 0.4692(6) 0.0363(14) Uani 1 1 d . . . . .
H37 H 0.659242 0.973837 0.484051 0.044 Uiso 1 1 calc R . . . .
C22 C 0.7281(6) 1.1404(6) 0.6956(6) 0.0349(14) Uani 1 1 d . . . . .
C30 C 0.4555(6) 0.9203(6) 0.6135(6) 0.0380(15) Uani 1 1 d . . . . .
H30 H 0.455769 0.869912 0.542723 0.046 Uiso 1 1 calc R . . . .
C28 C 0.8953(6) 1.1160(7) 0.6754(6) 0.0415(16) Uani 1 1 d . . . . .
H28A H 0.887584 1.074853 0.712302 0.062 Uiso 1 1 calc GR . . . .
H28B H 0.971665 1.171007 0.710360 0.062 Uiso 1 1 calc GR . . . .
H28C H 0.870840 1.059708 0.593113 0.062 Uiso 1 1 calc GR . . . .
C29 C 0.5546(6) 1.0038(6) 0.7124(6) 0.0343(14) Uani 1 1 d . . . . .
C5 C 1.0336(7) 1.8382(7) 1.5585(7) 0.0451(17) Uani 1 1 d . . . . .
H5 H 1.099335 1.878001 1.626115 0.054 Uiso 1 1 calc R . . . .
C42 C 0.6093(6) 0.7537(6) 0.6285(7) 0.0430(16) Uani 1 1 d . . . . .
H42A H 0.684016 0.779849 0.680465 0.065 Uiso 1 1 calc GR . . . .
H42B H 0.567135 0.670576 0.592487 0.065 Uiso 1 1 calc GR . . . .
H42C H 0.576241 0.797514 0.672226 0.065 Uiso 1 1 calc GR . . . .
C27 C 0.8274(6) 1.1810(6) 0.6915(6) 0.0353(14) Uani 1 1 d . . . . .
C34 C 0.5546(6) 1.0803(6) 0.8163(6) 0.0388(15) Uani 1 1 d . . . . .
C38 C 0.6066(6) 0.8035(7) 0.3592(7) 0.0421(16) Uani 1 1 d . . . . .
H38 H 0.604721 0.812912 0.298989 0.050 Uiso 1 1 calc R . . . .
C25 C 0.7995(6) 1.3453(6) 0.7079(6) 0.0431(17) Uani 1 1 d . . . . .
H25 H 0.824686 1.415338 0.712471 0.052 Uiso 1 1 calc R . . . .
C32 C 0.3574(6) 0.9827(7) 0.7213(7) 0.0477(18) Uani 1 1 d . . . . .
H32 H 0.290321 0.974748 0.725528 0.057 Uiso 1 1 calc R . . . .
C35 C 0.6566(6) 1.1809(6) 0.9207(6) 0.0412(16) Uani 1 1 d . . . . .
H35A H 0.637868 1.227783 0.980738 0.062 Uiso 1 1 calc GR . . . .
H35B H 0.695638 1.229018 0.900353 0.062 Uiso 1 1 calc GR . . . .
H35C H 0.702937 1.151609 0.949010 0.062 Uiso 1 1 calc GR . . . .
C12 C 0.6285(7) 1.4433(7) 0.9811(6) 0.0429(17) Uani 1 1 d . . . . .
H12 H 0.636931 1.453548 0.923697 0.051 Uiso 1 1 calc R . . . .
C40 C 0.5787(6) 0.6803(6) 0.4261(7) 0.0421(16) Uani 1 1 d . . . . .
H40 H 0.557889 0.604651 0.410086 0.051 Uiso 1 1 calc R . . . .
C24 C 0.7018(6) 1.3042(6) 0.7092(6) 0.0422(16) Uani 1 1 d . . . . .
H24 H 0.659281 1.345734 0.715070 0.051 Uiso 1 1 calc R . . . .
C10 C 0.5094(6) 1.3774(7) 1.0503(6) 0.0412(16) Uani 1 1 d . . . . .
H10 H 0.437948 1.341054 1.040425 0.049 Uiso 1 1 calc R . . . .
C8 C 0.7045(6) 1.4692(6) 1.1621(6) 0.0362(14) Uani 1 1 d . . . . .
C31 C 0.3576(7) 0.9111(6) 0.6188(7) 0.0440(17) Uani 1 1 d . . . . .
H31 H 0.290937 0.855446 0.551623 0.053 Uiso 1 1 calc R . . . .
C6 C 0.9917(6) 1.7178(6) 1.4796(6) 0.0397(15) Uani 1 1 d . . . . .
C13 C 0.7206(6) 1.4833(6) 1.0760(6) 0.0397(15) Uani 1 1 d . . . . .
C26 C 0.8623(6) 1.2848(7) 0.7000(6) 0.0417(16) Uani 1 1 d . . . . .
H26 H 0.930421 1.315132 0.700281 0.050 Uiso 1 1 calc R . . . .
C18 C 0.6843(7) 1.4259(8) 1.5087(7) 0.0495(19) Uani 1 1 d . . . . .
H18 H 0.658311 1.410195 1.556023 0.059 Uiso 1 1 calc R . . . .
C15 C 0.7622(6) 1.4685(7) 1.3704(6) 0.0396(16) Uani 1 1 d . . . . .
C21 C 0.6701(7) 1.2467(7) 1.2148(7) 0.0511(19) Uani 1 1 d . . . . .
H21A H 0.668762 1.267769 1.160130 0.077 Uiso 1 1 calc GR . . . .
H21B H 0.598008 1.187077 1.187127 0.077 Uiso 1 1 calc GR . . . .
H21C H 0.723585 1.216333 1.221698 0.077 Uiso 1 1 calc GR . . . .
C39 C 0.5771(6) 0.6939(7) 0.3389(7) 0.0433(16) Uani 1 1 d . . . . .
H39 H 0.555710 0.628035 0.264274 0.052 Uiso 1 1 calc R . . . .
C11 C 0.5264(7) 1.3901(6) 0.9664(6) 0.0422(16) Uani 1 1 d . . . . .
H11 H 0.465781 1.361140 0.898070 0.051 Uiso 1 1 calc R . . . .
C3 C 0.8890(6) 1.8459(7) 1.4401(7) 0.0440(17) Uani 1 1 d . . . . .
H3 H 0.855781 1.890178 1.426976 0.053 Uiso 1 1 calc R . . . .
C4 C 0.9820(6) 1.9002(6) 1.5405(6) 0.0427(16) Uani 1 1 d . . . . .
H4 H 1.010360 1.981033 1.597392 0.051 Uiso 1 1 calc R . . . .
C16 C 0.7853(6) 1.5609(7) 1.4785(6) 0.0426(16) Uani 1 1 d . . . . .
H16 H 0.828704 1.638346 1.505268 0.051 Uiso 1 1 calc R . . . .
C14 C 0.8324(6) 1.5398(6) 1.0851(6) 0.0432(16) Uani 1 1 d . . . . .
H14A H 0.857842 1.480629 1.052656 0.065 Uiso 1 1 calc GR . . . .
H14B H 0.883456 1.599837 1.166074 0.065 Uiso 1 1 calc GR . . . .
H14C H 0.827762 1.575219 1.042415 0.065 Uiso 1 1 calc GR . . . .
C7 C 1.0500(7) 1.6548(7) 1.5086(7) 0.0491(18) Uani 1 1 d . . . . .
H7A H 0.997649 1.587530 1.498587 0.074 Uiso 1 1 calc GR . . . .
H7B H 1.105716 1.707659 1.588565 0.074 Uiso 1 1 calc GR . . . .
H7C H 1.084361 1.628409 1.457424 0.074 Uiso 1 1 calc GR . . . .
C20 C 0.7003(6) 1.3516(7) 1.3292(7) 0.0407(16) Uani 1 1 d . . . . .
C19 C 0.6613(7) 1.3346(7) 1.4007(7) 0.0484(18) Uani 1 1 d . . . . .
H19 H 0.617390 1.257484 1.374586 0.058 Uiso 1 1 calc R . . . .
C17 C 0.7447(7) 1.5397(8) 1.5484(7) 0.051(2) Uani 1 1 d . . . . .
H17 H 0.758375 1.602452 1.621521 0.061 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
I6 Sb1 2.8507(5) . ?
Sb1 I4 3.2691(7) 2_777 ?
Sb1 I4 3.3146(5) . ?
Sb1 I2 3.0496(6) 2_777 ?
Sb1 I5 2.8526(7) . ?
Sb1 I3 2.9553(6) . ?
I4 Cu1 2.7117(10) . ?
I2 I1 3.4707(6) . ?
I2 Cu1 2.6977(12) . ?
I1 P1 2.4193(17) . ?
I3 Cu1 2.7361(11) . ?
Cu1 P2 2.280(2) . ?
P1 C1 1.811(8) . ?
P1 C8 1.801(7) . ?
P1 C15 1.810(7) . ?
P2 C36 1.841(7) . ?
P2 C22 1.853(7) . ?
P2 C29 1.849(7) . ?
C41 C36 1.415(9) . ?
C41 C42 1.505(9) . ?
C41 C40 1.391(10) . ?
C36 C37 1.409(9) . ?
C33 C34 1.400(10) . ?
C33 C32 1.383(11) . ?
C1 C2 1.418(9) . ?
C1 C6 1.398(10) . ?
C9 C10 1.390(10) . ?
C9 C8 1.391(10) . ?
C2 C3 1.370(10) . ?
C23 C22 1.408(9) . ?
C23 C24 1.382(9) . ?
C37 C38 1.389(10) . ?
C22 C27 1.407(9) . ?
C30 C29 1.408(10) . ?
C30 C31 1.387(10) . ?
C28 C27 1.502(9) . ?
C29 C34 1.403(10) . ?
C5 C6 1.401(10) . ?
C5 C4 1.373(10) . ?
C27 C26 1.393(10) . ?
C34 C35 1.501(10) . ?
C38 C39 1.395(10) . ?
C25 C24 1.368(10) . ?
C25 C26 1.394(10) . ?
C32 C31 1.370(11) . ?
C12 C13 1.382(10) . ?
C12 C11 1.359(11) . ?
C40 C39 1.379(10) . ?
C10 C11 1.395(10) . ?
C8 C13 1.432(9) . ?
C6 C7 1.512(10) . ?
C13 C14 1.522(10) . ?
C18 C19 1.384(11) . ?
C18 C17 1.384(12) . ?
C15 C16 1.390(10) . ?
C15 C20 1.419(10) . ?
C21 C20 1.489(11) . ?
C3 C4 1.385(11) . ?
C16 C17 1.407(10) . ?
C20 C19 1.390(10) . ?

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
I6 Sb1 I4 173.810(19) . . ?
I6 Sb1 I4 90.953(17) . 2_777 ?
I6 Sb1 I2 93.958(16) . 2_777 ?
I6 Sb1 I5 90.199(17) . . ?
I6 Sb1 I3 91.179(16) . . ?
I4 Sb1 I4 85.528(15) 2_777 . ?
I2 Sb1 I4 81.539(16) 2_777 2_777 ?
I2 Sb1 I4 90.565(15) 2_777 . ?
I5 Sb1 I4 172.035(19) . 2_777 ?
I5 Sb1 I4 93.989(16) . . ?
I5 Sb1 I2 90.520(17) . 2_777 ?
I5 Sb1 I3 95.062(19) . . ?
I3 Sb1 I4 92.793(17) . 2_777 ?
I3 Sb1 I4 83.919(14) . . ?
I3 Sb1 I2 172.40(2) . 2_777 ?
Sb1 I4 Sb1 94.470(15) 2_777 . ?
Cu1 I4 Sb1 83.63(2) . . ?
Cu1 I4 Sb1 86.41(3) . 2_777 ?
Sb1 I2 I1 125.187(18) 2_777 . ?
Cu1 I2 Sb1 91.23(3) . 2_777 ?
Cu1 I2 I1 106.93(3) . . ?
P1 I1 I2 151.10(5) . . ?
Cu1 I3 Sb1 90.45(2) . . ?
I4 Cu1 I3 100.90(3) . . ?
I2 Cu1 I4 99.53(4) . . ?
I2 Cu1 I3 109.38(4) . . ?
P2 Cu1 I4 122.09(6) . . ?
P2 Cu1 I2 111.56(6) . . ?
P2 Cu1 I3 112.10(6) . . ?
C1 P1 I1 113.3(2) . . ?
C8 P1 I1 105.7(2) . . ?
C8 P1 C1 109.9(3) . . ?
C8 P1 C15 110.2(3) . . ?
C15 P1 I1 112.0(2) . . ?
C15 P1 C1 105.9(3) . . ?
C36 P2 Cu1 114.7(2) . . ?
C36 P2 C22 105.4(3) . . ?
C36 P2 C29 103.4(3) . . ?
C22 P2 Cu1 114.0(2) . . ?
C29 P2 Cu1 115.8(2) . . ?
C29 P2 C22 102.0(3) . . ?
C36 C41 C42 122.2(6) . . ?
C40 C41 C36 118.1(6) . . ?
C40 C41 C42 119.7(6) . . ?
C41 C36 P2 120.5(5) . . ?
C37 C36 P2 120.1(5) . . ?
C37 C36 C41 119.5(7) . . ?
C32 C33 C34 121.6(7) . . ?
C2 C1 P1 114.8(6) . . ?
C6 C1 P1 122.4(5) . . ?
C6 C1 C2 121.5(7) . . ?
C10 C9 C8 121.1(6) . . ?
C3 C2 C1 119.2(7) . . ?
C24 C23 C22 121.1(6) . . ?
C38 C37 C36 121.2(7) . . ?
C23 C22 P2 119.7(5) . . ?
C27 C22 P2 120.7(5) . . ?
C27 C22 C23 119.4(6) . . ?
C31 C30 C29 120.4(7) . . ?
C30 C29 P2 119.8(5) . . ?
C34 C29 P2 120.3(6) . . ?
C34 C29 C30 120.0(6) . . ?
C4 C5 C6 121.7(8) . . ?
C22 C27 C28 123.0(6) . . ?
C26 C27 C22 118.0(6) . . ?
C26 C27 C28 118.9(6) . . ?
C33 C34 C29 117.8(7) . . ?
C33 C34 C35 119.3(7) . . ?
C29 C34 C35 122.7(6) . . ?
C37 C38 C39 118.8(7) . . ?
C24 C25 C26 120.3(7) . . ?
C31 C32 C33 120.5(7) . . ?
C11 C12 C13 122.8(7) . . ?
C39 C40 C41 122.0(7) . . ?
C25 C24 C23 119.6(7) . . ?
C9 C10 C11 118.3(7) . . ?
C9 C8 P1 117.0(5) . . ?
C9 C8 C13 119.9(7) . . ?
C13 C8 P1 123.0(6) . . ?
C32 C31 C30 119.7(8) . . ?
C1 C6 C5 116.9(7) . . ?
C1 C6 C7 124.6(7) . . ?
C5 C6 C7 118.5(7) . . ?
C12 C13 C8 116.9(7) . . ?
C12 C13 C14 119.7(6) . . ?
C8 C13 C14 123.4(7) . . ?
C27 C26 C25 121.5(7) . . ?
C17 C18 C19 120.7(7) . . ?
C16 C15 P1 115.7(5) . . ?
C16 C15 C20 121.4(6) . . ?
C20 C15 P1 122.9(6) . . ?
C40 C39 C38 120.5(7) . . ?
C12 C11 C10 120.9(7) . . ?
C2 C3 C4 120.1(7) . . ?
C5 C4 C3 120.6(7) . . ?
C15 C16 C17 120.1(7) . . ?
C15 C20 C21 125.7(6) . . ?
C19 C20 C15 116.6(7) . . ?
C19 C20 C21 117.6(7) . . ?
C18 C19 C20 122.4(7) . . ?
C18 C17 C16 118.7(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_jmx029-4_33
_database_code_depnum_ccdc_archive 'CCDC 2102783'
loop_
_audit_author_name
_audit_author_address
'Jakob Moebs'
;Philipps University Marburg
Germany
;
_audit_update_record             
;
2021-10-08 deposited with the CCDC.	2021-10-21 downloaded from the CCDC.
;
_audit_creation_date             2020-12-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H48 Bi Cu2 I5 O P2'
_chemical_formula_sum            'C45 H48 Bi Cu2 I5 O P2'
_chemical_formula_weight         1637.33
_chemical_absolute_configuration ?
_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 0.0181 0.0091 '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 -4.0111 8.9310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   17.9943(12)
_cell_length_b                   17.7272(13)
_cell_length_c                   15.8671(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5061.4(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    108446
_cell_measurement_temperature    100
_cell_measurement_theta_max      5.57
_cell_measurement_theta_min      152.68
_shelx_estimated_absorpt_T_max   0.291
_shelx_estimated_absorpt_T_min   0.079
_exptl_absorpt_coefficient_mu    32.472
_exptl_absorpt_correction_T_max  0.0087
_exptl_absorpt_correction_T_min  0.0007
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
numerical abs. corr. with STOE X-Red32 1.65,
scaling and final spherical abs. corr. with X-Area LANA 1.77.1.0 (STOE, 2019)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.149
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3048
_exptl_crystal_size_max          0.15798
_exptl_crystal_size_mid          0.05098
_exptl_crystal_size_min          0.0504
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            126688
_diffrn_reflns_point_group_measured_fraction_full 0.848
_diffrn_reflns_point_group_measured_fraction_max 0.832
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         75.716
_diffrn_reflns_theta_min         3.500
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  Stoe_StadiVari
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.607
_reflns_Friedel_fraction_full    0.684
_reflns_Friedel_fraction_max     0.653
_reflns_number_gt                7946
_reflns_number_total             8754
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.34.0.0 (STOE, 2019)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.154.0 (STOE, 2019)'
_computing_data_reduction        
'X-Area Integrate 1.77.0.0 (STOE, 2019) X-Area LANA 1.77.1.0 (STOE, 2019)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.202
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.068(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         8754
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0241
_refine_ls_restrained_S_all      0.969
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0302P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0523
_refine_ls_wR_factor_ref         0.0531
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.932(8)
 0.068(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C25(H25), C6(H6), C33(H33), C19(H19), C18(H18), C14(H14), C20(H20), C32(H32),
 C11(H11), C00S(H00S), C42(H42), C40(H40), C7(H7), C21(H21), C12(H12), C34(H34),
  C26(H26), C28(H28), C41(H41), C39(H39), C5(H5), C27(H27), C13(H13), C35(H35)
3.b Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C), C9(H9A,H9B,H9C), C30(H30A,H30B,H30C), C23(H23A,H23B,
 H23C), C16(H16A,H16B,H16C), C37(H37A,H37B,H37C), C3(H3A,H3B,H3C), C1(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 0.36732(2) 0.51078(2) 0.48221(3) 0.03440(7) Uani 1 1 d . . . . .
I1 I 0.23240(2) 0.40573(2) 0.50203(4) 0.03816(13) Uani 1 1 d . . . . .
I2 I 0.43318(3) 0.38449(3) 0.36966(4) 0.03798(12) Uani 1 1 d . . . . .
I5 I 0.31413(3) 0.61532(3) 0.62134(4) 0.04232(13) Uani 1 1 d . . . . .
I4 I 0.50290(3) 0.61421(2) 0.46409(4) 0.04281(14) Uani 1 1 d . . . . .
I3 I 0.29687(3) 0.60787(3) 0.35728(5) 0.04746(15) Uani 1 1 d . . . . .
Cu1 Cu 0.34534(6) 0.32021(5) 0.47768(12) 0.0414(3) Uani 1 1 d . . . . .
Cu2 Cu 0.37358(6) 0.68830(5) 0.48818(12) 0.0427(3) Uani 1 1 d . . . . .
P1 P 0.36866(9) 0.81498(8) 0.49288(16) 0.0311(4) Uani 1 1 d . . . . .
P2 P 0.35530(9) 0.19734(9) 0.50079(15) 0.0324(5) Uani 1 1 d . . . . .
O1 O 0.4267(4) 0.4171(4) 0.5973(5) 0.0539(18) Uani 1 1 d . . . . .
C38 C 0.2683(4) 0.1487(3) 0.4766(7) 0.0373(18) Uani 1 1 d . . . . .
C44 C 0.2526(4) 0.2247(4) 0.3392(6) 0.043(2) Uani 1 1 d . . . . .
H44A H 0.255616 0.274909 0.364899 0.064 Uiso 1 1 calc GR . . . .
H44B H 0.217114 0.225834 0.292373 0.064 Uiso 1 1 calc GR . . . .
H44C H 0.301721 0.210112 0.318017 0.064 Uiso 1 1 calc GR . . . .
C25 C 0.4041(4) 0.1024(4) 0.3709(6) 0.0369(18) Uani 1 1 d . . . . .
H25 H 0.354198 0.084875 0.369515 0.044 Uiso 1 1 calc R . . . .
C24 C 0.4251(4) 0.1564(4) 0.4304(6) 0.0326(17) Uani 1 1 d . . . . .
C17 C 0.4582(4) 0.8587(4) 0.5204(6) 0.0320(17) Uani 1 1 d . . . . .
C6 C 0.2639(5) 0.9562(5) 0.3238(7) 0.046(2) Uani 1 1 d . . . . .
H6 H 0.226420 0.993866 0.326019 0.055 Uiso 1 1 calc R . . . .
C33 C 0.4518(5) 0.0659(5) 0.6812(7) 0.044(2) Uani 1 1 d . . . . .
H33 H 0.484482 0.023771 0.681752 0.053 Uiso 1 1 calc R . . . .
C19 C 0.5539(4) 0.9529(4) 0.4931(6) 0.039(2) Uani 1 1 d . . . . .
H19 H 0.571332 0.994472 0.460983 0.046 Uiso 1 1 calc R . . . .
C9 C 0.4337(5) 0.7846(5) 0.3110(7) 0.047(2) Uani 1 1 d . . . . .
H9A H 0.468160 0.789599 0.358500 0.070 Uiso 1 1 calc GR . . . .
H9B H 0.460851 0.791389 0.258002 0.070 Uiso 1 1 calc GR . . . .
H9C H 0.410968 0.734390 0.312011 0.070 Uiso 1 1 calc GR . . . .
C30 C 0.5279(4) 0.2330(4) 0.5027(6) 0.041(2) Uani 1 1 d . . . . .
H30A H 0.493905 0.275782 0.509221 0.062 Uiso 1 1 calc GR . . . .
H30B H 0.577480 0.251606 0.487778 0.062 Uiso 1 1 calc GR . . . .
H30C H 0.530647 0.204960 0.555864 0.062 Uiso 1 1 calc GR . . . .
C22 C 0.4998(4) 0.8310(4) 0.5892(6) 0.0354(17) Uani 1 1 d . . . . .
C18 C 0.4844(4) 0.9191(4) 0.4745(7) 0.0388(18) Uani 1 1 d . . . . .
H18 H 0.455301 0.938402 0.429418 0.047 Uiso 1 1 calc R . . . .
C14 C 0.1834(5) 0.8587(5) 0.6364(8) 0.053(3) Uani 1 1 d . . . . .
H14 H 0.133100 0.842559 0.639486 0.064 Uiso 1 1 calc R . . . .
C20 C 0.5955(4) 0.9245(5) 0.5583(7) 0.042(2) Uani 1 1 d . . . . .
H20 H 0.642861 0.945628 0.570344 0.050 Uiso 1 1 calc R . . . .
C32 C 0.4306(5) 0.0968(4) 0.6059(6) 0.0390(18) Uani 1 1 d . . . . .
H32 H 0.449282 0.076309 0.554810 0.047 Uiso 1 1 calc R . . . .
C11 C 0.3293(5) 0.9066(4) 0.6285(7) 0.0413(19) Uani 1 1 d . . . . .
H11 H 0.379268 0.923670 0.625643 0.050 Uiso 1 1 calc R . . . .
C00S C 0.2964(5) 0.9378(5) 0.2472(8) 0.049(2) Uani 1 1 d . . . . .
H00S H 0.281513 0.962955 0.197133 0.059 Uiso 1 1 calc R . . . .
C10 C 0.3041(4) 0.8527(4) 0.5708(6) 0.0355(18) Uani 1 1 d . . . . .
C42 C 0.1588(5) 0.1317(5) 0.3904(7) 0.046(2) Uani 1 1 d . . . . .
H42 H 0.129583 0.144321 0.342617 0.055 Uiso 1 1 calc R . . . .
C23 C 0.4735(5) 0.7689(4) 0.6457(6) 0.040(2) Uani 1 1 d . . . . .
H23A H 0.423487 0.780669 0.666218 0.061 Uiso 1 1 calc GR . . . .
H23B H 0.507472 0.764025 0.693697 0.061 Uiso 1 1 calc GR . . . .
H23C H 0.472412 0.721389 0.614182 0.061 Uiso 1 1 calc GR . . . .
C4 C 0.3412(4) 0.8631(4) 0.3960(6) 0.0361(18) Uani 1 1 d . . . . .
C29 C 0.5000(5) 0.1820(4) 0.4344(6) 0.0392(19) Uani 1 1 d . . . . .
C40 C 0.1735(5) 0.0587(5) 0.5159(8) 0.050(2) Uani 1 1 d . . . . .
H40 H 0.155083 0.021676 0.553866 0.060 Uiso 1 1 calc R . . . .
C31 C 0.3811(4) 0.1590(4) 0.6033(6) 0.0392(19) Uani 1 1 d . . . . .
C15 C 0.2297(5) 0.8286(4) 0.5736(6) 0.0385(18) Uani 1 1 d . . . . .
C7 C 0.3503(5) 0.8830(5) 0.2441(7) 0.046(2) Uani 1 1 d . . . . .
H7 H 0.372507 0.870655 0.191561 0.056 Uiso 1 1 calc R . . . .
C21 C 0.5686(5) 0.8647(4) 0.6070(7) 0.043(2) Uani 1 1 d . . . . .
H21 H 0.597323 0.846568 0.652985 0.052 Uiso 1 1 calc R . . . .
C8 C 0.3734(5) 0.8443(4) 0.3180(6) 0.0382(18) Uani 1 1 d . . . . .
C12 C 0.2823(5) 0.9356(5) 0.6898(7) 0.047(2) Uani 1 1 d . . . . .
H12 H 0.300161 0.971916 0.728853 0.056 Uiso 1 1 calc R . . . .
C34 C 0.4261(5) 0.0954(5) 0.7567(8) 0.051(2) Uani 1 1 d . . . . .
H34 H 0.440996 0.073962 0.808940 0.061 Uiso 1 1 calc R . . . .
C26 C 0.4556(5) 0.0742(5) 0.3139(7) 0.044(2) Uani 1 1 d . . . . .
H26 H 0.440651 0.037734 0.273414 0.053 Uiso 1 1 calc R . . . .
C28 C 0.5495(4) 0.1520(5) 0.3747(7) 0.042(2) Uani 1 1 d . . . . .
H28 H 0.599581 0.168902 0.374812 0.050 Uiso 1 1 calc R . . . .
C41 C 0.1339(5) 0.0771(5) 0.4467(8) 0.053(3) Uani 1 1 d . . . . .
H41 H 0.088064 0.052253 0.436102 0.064 Uiso 1 1 calc R . . . .
C39 C 0.2412(5) 0.0936(4) 0.5319(7) 0.043(2) Uani 1 1 d . . . . .
H39 H 0.269163 0.080091 0.580360 0.052 Uiso 1 1 calc R . . . .
C43 C 0.2272(4) 0.1686(4) 0.4040(6) 0.0383(19) Uani 1 1 d . . . . .
C16 C 0.1975(4) 0.7746(4) 0.5081(7) 0.048(2) Uani 1 1 d . . . . .
H16A H 0.221150 0.725101 0.513773 0.071 Uiso 1 1 calc GR . . . .
H16B H 0.206819 0.794579 0.451460 0.071 Uiso 1 1 calc GR . . . .
H16C H 0.143821 0.769600 0.516953 0.071 Uiso 1 1 calc GR . . . .
C5 C 0.2861(5) 0.9198(4) 0.3975(6) 0.0404(19) Uani 1 1 d . . . . .
H5 H 0.263662 0.933270 0.449538 0.048 Uiso 1 1 calc R . . . .
C37 C 0.2999(6) 0.2533(6) 0.6805(7) 0.056(3) Uani 1 1 d . . . . .
H37A H 0.323407 0.299395 0.659279 0.084 Uiso 1 1 calc GR . . . .
H37B H 0.283388 0.261407 0.738724 0.084 Uiso 1 1 calc GR . . . .
H37C H 0.256926 0.240763 0.645236 0.084 Uiso 1 1 calc GR . . . .
C27 C 0.5279(5) 0.0987(5) 0.3156(7) 0.049(2) Uani 1 1 d . . . . .
H27 H 0.562996 0.079189 0.276490 0.059 Uiso 1 1 calc R . . . .
C13 C 0.2091(5) 0.9113(6) 0.6940(7) 0.053(2) Uani 1 1 d . . . . .
H13 H 0.176840 0.930611 0.736104 0.064 Uiso 1 1 calc R . . . .
C36 C 0.3548(5) 0.1897(5) 0.6781(7) 0.043(2) Uani 1 1 d . . . . .
C2 C 0.4651(7) 0.4228(6) 0.6572(9) 0.065(3) Uani 1 1 d . . . . .
C35 C 0.3782(5) 0.1568(5) 0.7547(7) 0.048(2) Uani 1 1 d . . . . .
H35 H 0.360782 0.177306 0.806344 0.057 Uiso 1 1 calc R . . . .
C3 C 0.4970(9) 0.4942(7) 0.6878(11) 0.098(6) Uani 1 1 d . . . . .
H3A H 0.503040 0.529104 0.640469 0.147 Uiso 1 1 calc GR . . . .
H3B H 0.545493 0.484411 0.713691 0.147 Uiso 1 1 calc GR . . . .
H3C H 0.463598 0.516538 0.729769 0.147 Uiso 1 1 calc GR . . . .
C1 C 0.4966(11) 0.3546(9) 0.6954(12) 0.113(6) Uani 1 1 d . . . . .
H1A H 0.457995 0.328393 0.727633 0.169 Uiso 1 1 calc GR . . . .
H1B H 0.537486 0.368587 0.733038 0.169 Uiso 1 1 calc GR . . . .
H1C H 0.515304 0.321256 0.650920 0.169 Uiso 1 1 calc GR . . . .


_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 3.0759(5) . ?
Bi1 I2 3.0993(6) . ?
Bi1 I5 3.0371(7) . ?
Bi1 I4 3.0654(5) . ?
Bi1 I3 2.9152(7) . ?
Bi1 Cu2 3.1505(10) . ?
Bi1 O1 2.690(7) . ?
I1 Cu1 2.5648(11) . ?
I2 Cu1 2.5951(15) . ?
I5 Cu2 2.6987(18) . ?
I4 Cu2 2.6994(12) . ?
I3 Cu2 2.8727(17) . ?
Cu1 P2 2.2160(19) . ?
Cu2 P1 2.2486(17) . ?
P1 C17 1.841(7) . ?
P1 C10 1.823(8) . ?
P1 C4 1.826(9) . ?
P2 C38 1.828(7) . ?
P2 C24 1.831(8) . ?
P2 C31 1.823(10) . ?
O1 C2 1.179(14) . ?
C38 C39 1.401(12) . ?
C38 C43 1.413(13) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C44 C43 1.502(12) . ?
C25 H25 0.9500 . ?
C25 C24 1.396(12) . ?
C25 C26 1.389(12) . ?
C24 C29 1.423(10) . ?
C17 C22 1.412(12) . ?
C17 C18 1.377(11) . ?
C6 H6 0.9500 . ?
C6 C00S 1.388(15) . ?
C6 C5 1.394(13) . ?
C33 H33 0.9500 . ?
C33 C32 1.368(14) . ?
C33 C34 1.387(15) . ?
C19 H19 0.9500 . ?
C19 C18 1.418(9) . ?
C19 C20 1.372(13) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C8 1.520(11) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 C29 1.499(12) . ?
C22 C23 1.496(11) . ?
C22 C21 1.402(10) . ?
C18 H18 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.405(13) . ?
C14 C13 1.385(15) . ?
C20 H20 0.9500 . ?
C20 C21 1.400(12) . ?
C32 H32 0.9500 . ?
C32 C31 1.420(11) . ?
C11 H11 0.9500 . ?
C11 C10 1.399(13) . ?
C11 C12 1.388(13) . ?
C00S H00S 0.9500 . ?
C00S C7 1.373(13) . ?
C10 C15 1.407(11) . ?
C42 H42 0.9500 . ?
C42 C41 1.391(14) . ?
C42 C43 1.409(11) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C4 C8 1.407(13) . ?
C4 C5 1.412(11) . ?
C29 C28 1.405(12) . ?
C40 H40 0.9500 . ?
C40 C41 1.350(15) . ?
C40 C39 1.390(12) . ?
C31 C36 1.388(13) . ?
C15 C16 1.527(12) . ?
C7 H7 0.9500 . ?
C7 C8 1.420(13) . ?
C21 H21 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.386(14) . ?
C34 H34 0.9500 . ?
C34 C35 1.388(13) . ?
C26 H26 0.9500 . ?
C26 C27 1.372(13) . ?
C28 H28 0.9500 . ?
C28 C27 1.388(14) . ?
C41 H41 0.9500 . ?
C39 H39 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C5 H5 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 C36 1.500(12) . ?
C27 H27 0.9500 . ?
C13 H13 0.9500 . ?
C36 C35 1.412(13) . ?
C2 C3 1.471(15) . ?
C2 C1 1.466(16) . ?
C35 H35 0.9500 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?

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 I2 85.608(15) . . ?
I1 Bi1 Cu2 129.05(2) . . ?
I2 Bi1 Cu2 136.48(3) . . ?
I5 Bi1 I1 92.660(17) . . ?
I5 Bi1 I2 168.55(2) . . ?
I5 Bi1 I4 87.364(17) . . ?
I5 Bi1 Cu2 51.68(4) . . ?
I4 Bi1 I1 179.26(2) . . ?
I4 Bi1 I2 94.223(17) . . ?
I4 Bi1 Cu2 51.46(2) . . ?
I3 Bi1 I1 94.805(18) . . ?
I3 Bi1 I2 101.59(2) . . ?
I3 Bi1 I5 89.828(19) . . ?
I3 Bi1 I4 85.938(18) . . ?
I3 Bi1 Cu2 56.37(3) . . ?
O1 Bi1 I1 82.56(16) . . ?
O1 Bi1 I2 78.08(16) . . ?
O1 Bi1 I5 90.47(16) . . ?
O1 Bi1 I4 96.70(16) . . ?
O1 Bi1 I3 177.36(16) . . ?
O1 Bi1 Cu2 125.59(14) . . ?
Cu1 I1 Bi1 73.56(3) . . ?
Cu1 I2 Bi1 72.77(3) . . ?
Cu2 I5 Bi1 66.33(3) . . ?
Cu2 I4 Bi1 65.90(2) . . ?
Cu2 I3 Bi1 65.95(3) . . ?
I1 Cu1 I2 108.82(5) . . ?
P2 Cu1 I1 128.32(7) . . ?
P2 Cu1 I2 119.45(7) . . ?
I5 Cu2 Bi1 62.00(3) . . ?
I5 Cu2 I4 102.67(5) . . ?
I5 Cu2 I3 97.91(4) . . ?
I4 Cu2 Bi1 62.65(2) . . ?
I4 Cu2 I3 94.03(5) . . ?
I3 Cu2 Bi1 57.67(2) . . ?
P1 Cu2 Bi1 175.69(7) . . ?
P1 Cu2 I5 115.93(9) . . ?
P1 Cu2 I4 121.64(7) . . ?
P1 Cu2 I3 120.05(8) . . ?
C17 P1 Cu2 113.2(2) . . ?
C10 P1 Cu2 114.5(3) . . ?
C10 P1 C17 104.0(4) . . ?
C10 P1 C4 103.1(4) . . ?
C4 P1 Cu2 116.7(3) . . ?
C4 P1 C17 103.9(4) . . ?
C38 P2 Cu1 111.1(2) . . ?
C38 P2 C24 105.8(4) . . ?
C24 P2 Cu1 110.1(2) . . ?
C31 P2 Cu1 122.3(3) . . ?
C31 P2 C38 103.3(4) . . ?
C31 P2 C24 102.9(4) . . ?
C2 O1 Bi1 136.6(7) . . ?
C39 C38 P2 119.7(7) . . ?
C39 C38 C43 120.1(7) . . ?
C43 C38 P2 120.1(6) . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C26 C25 C24 120.4(8) . . ?
C25 C24 P2 119.8(6) . . ?
C25 C24 C29 120.4(7) . . ?
C29 C24 P2 119.7(6) . . ?
C22 C17 P1 120.1(6) . . ?
C18 C17 P1 120.0(7) . . ?
C18 C17 C22 119.9(7) . . ?
C00S C6 H6 119.8 . . ?
C00S C6 C5 120.3(9) . . ?
C5 C6 H6 119.8 . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.7(9) . . ?
C34 C33 H33 119.7 . . ?
C18 C19 H19 120.5 . . ?
C20 C19 H19 120.5 . . ?
C20 C19 C18 119.0(8) . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
C17 C22 C23 123.5(7) . . ?
C21 C22 C17 118.4(8) . . ?
C21 C22 C23 118.1(8) . . ?
C17 C18 C19 121.3(9) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C13 C14 C15 121.7(8) . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.3(7) . . ?
C21 C20 H20 119.8 . . ?
C33 C32 H32 119.6 . . ?
C33 C32 C31 120.8(9) . . ?
C31 C32 H32 119.6 . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C12 C11 C10 121.0(8) . . ?
C6 C00S H00S 120.2 . . ?
C7 C00S C6 119.7(10) . . ?
C7 C00S H00S 120.2 . . ?
C11 C10 P1 119.3(6) . . ?
C11 C10 C15 119.6(8) . . ?
C15 C10 P1 121.1(7) . . ?
C41 C42 H42 119.8 . . ?
C41 C42 C43 120.4(9) . . ?
C43 C42 H42 119.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C8 C4 P1 121.3(6) . . ?
C8 C4 C5 118.1(8) . . ?
C5 C4 P1 120.6(7) . . ?
C24 C29 C30 122.8(8) . . ?
C28 C29 C24 116.7(8) . . ?
C28 C29 C30 120.2(8) . . ?
C41 C40 H40 119.9 . . ?
C41 C40 C39 120.2(9) . . ?
C39 C40 H40 119.9 . . ?
C32 C31 P2 118.4(8) . . ?
C36 C31 P2 122.0(7) . . ?
C36 C31 C32 119.6(9) . . ?
C14 C15 C10 118.2(9) . . ?
C14 C15 C16 119.7(8) . . ?
C10 C15 C16 122.0(8) . . ?
C00S C7 H7 119.4 . . ?
C00S C7 C8 121.2(10) . . ?
C8 C7 H7 119.4 . . ?
C22 C21 H21 119.4 . . ?
C20 C21 C22 121.1(9) . . ?
C20 C21 H21 119.4 . . ?
C4 C8 C9 121.5(8) . . ?
C4 C8 C7 119.5(8) . . ?
C7 C8 C9 119.0(9) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.8(10) . . ?
C13 C12 H12 120.1 . . ?
C33 C34 H34 120.6 . . ?
C33 C34 C35 118.9(10) . . ?
C35 C34 H34 120.6 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.4(9) . . ?
C27 C26 H26 119.8 . . ?
C29 C28 H28 118.8 . . ?
C27 C28 C29 122.4(8) . . ?
C27 C28 H28 118.8 . . ?
C42 C41 H41 119.3 . . ?
C40 C41 C42 121.3(8) . . ?
C40 C41 H41 119.3 . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.1(9) . . ?
C40 C39 H39 119.9 . . ?
C38 C43 C44 124.3(7) . . ?
C42 C43 C38 117.7(8) . . ?
C42 C43 C44 117.9(9) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C6 C5 C4 121.1(9) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
C26 C27 C28 119.6(9) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C14 C13 C12 119.7(9) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C31 C36 C37 122.7(9) . . ?
C31 C36 C35 118.2(8) . . ?
C35 C36 C37 119.0(9) . . ?
O1 C2 C3 124.6(11) . . ?
O1 C2 C1 119.2(11) . . ?
C1 C2 C3 115.0(12) . . ?
C34 C35 C36 121.9(10) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 H35 119.0 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Bi1 O1 C2 C3 -2(2) . . . . ?
Bi1 O1 C2 C1 -168.9(11) . . . . ?
Cu1 P2 C38 C39 -136.0(6) . . . . ?
Cu1 P2 C38 C43 41.8(7) . . . . ?
Cu1 P2 C24 C25 -117.0(6) . . . . ?
Cu1 P2 C24 C29 60.7(7) . . . . ?
Cu1 P2 C31 C32 -139.5(5) . . . . ?
Cu1 P2 C31 C36 39.4(8) . . . . ?
Cu2 P1 C17 C22 -47.2(7) . . . . ?
Cu2 P1 C17 C18 133.5(6) . . . . ?
Cu2 P1 C10 C11 128.0(6) . . . . ?
Cu2 P1 C10 C15 -52.1(8) . . . . ?
Cu2 P1 C4 C8 -47.6(7) . . . . ?
Cu2 P1 C4 C5 131.5(6) . . . . ?
P1 C17 C22 C23 -3.2(11) . . . . ?
P1 C17 C22 C21 178.6(6) . . . . ?
P1 C17 C18 C19 -178.6(6) . . . . ?
P1 C10 C15 C14 178.6(7) . . . . ?
P1 C10 C15 C16 -4.8(11) . . . . ?
P1 C4 C8 C9 -1.6(11) . . . . ?
P1 C4 C8 C7 179.8(6) . . . . ?
P1 C4 C5 C6 -179.1(6) . . . . ?
P2 C38 C39 C40 177.2(7) . . . . ?
P2 C38 C43 C44 4.6(11) . . . . ?
P2 C38 C43 C42 -177.1(6) . . . . ?
P2 C24 C29 C30 9.6(11) . . . . ?
P2 C24 C29 C28 -175.7(6) . . . . ?
P2 C31 C36 C37 3.7(12) . . . . ?
P2 C31 C36 C35 -179.4(6) . . . . ?
C38 P2 C24 C25 3.1(8) . . . . ?
C38 P2 C24 C29 -179.3(6) . . . . ?
C38 P2 C31 C32 94.6(6) . . . . ?
C38 P2 C31 C36 -86.5(7) . . . . ?
C25 C24 C29 C30 -172.8(7) . . . . ?
C25 C24 C29 C28 1.9(12) . . . . ?
C25 C26 C27 C28 -0.1(15) . . . . ?
C24 P2 C38 C39 104.5(7) . . . . ?
C24 P2 C38 C43 -77.7(7) . . . . ?
C24 P2 C31 C32 -15.4(7) . . . . ?
C24 P2 C31 C36 163.5(7) . . . . ?
C24 C25 C26 C27 0.4(14) . . . . ?
C24 C29 C28 C27 -1.6(13) . . . . ?
C17 P1 C10 C11 4.0(8) . . . . ?
C17 P1 C10 C15 -176.1(7) . . . . ?
C17 P1 C4 C8 77.8(7) . . . . ?
C17 P1 C4 C5 -103.1(7) . . . . ?
C17 C22 C21 C20 0.2(12) . . . . ?
C6 C00S C7 C8 0.2(14) . . . . ?
C33 C32 C31 P2 180.0(6) . . . . ?
C33 C32 C31 C36 1.0(12) . . . . ?
C33 C34 C35 C36 0.4(13) . . . . ?
C19 C20 C21 C22 1.8(14) . . . . ?
C30 C29 C28 C27 173.3(8) . . . . ?
C22 C17 C18 C19 2.0(12) . . . . ?
C18 C17 C22 C23 176.1(8) . . . . ?
C18 C17 C22 C21 -2.1(12) . . . . ?
C18 C19 C20 C21 -1.9(13) . . . . ?
C20 C19 C18 C17 0.0(13) . . . . ?
C32 C33 C34 C35 0.2(13) . . . . ?
C32 C31 C36 C37 -177.4(8) . . . . ?
C32 C31 C36 C35 -0.5(12) . . . . ?
C11 C10 C15 C14 -1.5(13) . . . . ?
C11 C10 C15 C16 175.1(8) . . . . ?
C11 C12 C13 C14 -0.5(16) . . . . ?
C00S C6 C5 C4 -0.6(13) . . . . ?
C00S C7 C8 C9 -179.5(8) . . . . ?
C00S C7 C8 C4 -0.8(13) . . . . ?
C10 P1 C17 C22 77.6(7) . . . . ?
C10 P1 C17 C18 -101.7(7) . . . . ?
C10 P1 C4 C8 -173.9(6) . . . . ?
C10 P1 C4 C5 5.1(8) . . . . ?
C10 C11 C12 C13 -0.4(15) . . . . ?
C23 C22 C21 C20 -178.1(8) . . . . ?
C4 P1 C17 C22 -174.8(6) . . . . ?
C4 P1 C17 C18 5.9(7) . . . . ?
C4 P1 C10 C11 -104.2(7) . . . . ?
C4 P1 C10 C15 75.7(7) . . . . ?
C29 C28 C27 C26 0.7(14) . . . . ?
C31 P2 C38 C39 -3.2(8) . . . . ?
C31 P2 C38 C43 174.6(6) . . . . ?
C31 P2 C24 C25 111.2(7) . . . . ?
C31 P2 C24 C29 -71.2(7) . . . . ?
C31 C36 C35 C34 -0.2(13) . . . . ?
C15 C14 C13 C12 0.4(16) . . . . ?
C8 C4 C5 C6 0.0(12) . . . . ?
C12 C11 C10 P1 -178.7(7) . . . . ?
C12 C11 C10 C15 1.4(13) . . . . ?
C34 C33 C32 C31 -0.9(13) . . . . ?
C26 C25 C24 P2 176.2(7) . . . . ?
C26 C25 C24 C29 -1.4(12) . . . . ?
C41 C42 C43 C38 -0.9(12) . . . . ?
C41 C42 C43 C44 177.5(8) . . . . ?
C41 C40 C39 C38 0.7(13) . . . . ?
C39 C38 C43 C44 -177.6(8) . . . . ?
C39 C38 C43 C42 0.7(12) . . . . ?
C39 C40 C41 C42 -0.9(14) . . . . ?
C43 C38 C39 C40 -0.6(13) . . . . ?
C43 C42 C41 C40 1.0(14) . . . . ?
C5 C6 C00S C7 0.5(14) . . . . ?
C5 C4 C8 C9 179.3(7) . . . . ?
C5 C4 C8 C7 0.7(11) . . . . ?
C37 C36 C35 C34 176.8(8) . . . . ?
C13 C14 C15 C10 0.6(14) . . . . ?
C13 C14 C15 C16 -176.0(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.932(8)
2 0.068(8)

####################################################################### 
# 
# 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_jmx047_2
_database_code_depnum_ccdc_archive 'CCDC 2102774'
loop_
_audit_author_name
_audit_author_address
'Jakob Moebs'
;Philipps University Marburg
Germany
;
_audit_update_record             
;
2021-10-08 deposited with the CCDC.	2021-10-21 downloaded from the CCDC.
;
_audit_creation_date             2020-08-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H84 Bi2 Cu2 I12 P4'
_chemical_formula_sum            'C84 H84 Bi2 Cu2 I12 P4'
_chemical_formula_weight         3285.23
_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 0.0181 0.0091 '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 -4.0111 8.9310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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                   14.2398(3)
_cell_length_b                   14.5995(3)
_cell_length_c                   14.7020(3)
_cell_angle_alpha                105.454(2)
_cell_angle_beta                 117.2590(10)
_cell_angle_gamma                105.296(2)
_cell_volume                     2338.21(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    48837
_cell_measurement_temperature    100
_cell_measurement_theta_max      70.51
_cell_measurement_theta_min      3.52
_shelx_estimated_absorpt_T_max   0.256
_shelx_estimated_absorpt_T_min   0.101
_exptl_absorpt_coefficient_mu    39.820
_exptl_absorpt_correction_T_max  0.0175
_exptl_absorpt_correction_T_min  0.0021
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.333
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1508
_exptl_crystal_size_max          0.106
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.047
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            59581
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.102
_diffrn_reflns_theta_min         3.518
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  Stoe_Stadivari_Cu
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6553
_reflns_number_total             8744
_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       'X-Area Recipe 1.34.0.0 (STOE, 2019)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.154.0 (STOE, 2019)'
_computing_data_reduction        
'X-Area Integrate 1.77.0.0 (STOE, 2019) X-Area LANA 1.77.1.0 (STOE, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.855
_refine_diff_density_min         -2.402
_refine_diff_density_rms         0.205
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         8744
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0417
_refine_ls_restrained_S_all      0.950
_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)+(0.0689P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1069
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C23(H23), C26(H26), C37(H37), C38(H38), C31(H31), C30(H30), C2(H2), C3(H3),
 C9(H9), C24(H24), C25(H25), C33(H33), C39(H39), C4(H4), C40(H40), C16(H16),
 C12(H12), C5(H5), C32(H32), C17(H17), C19(H19), C10(H10), C18(H18), C11(H11)
2.b Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C28(H28A,H28B,H28C), C7(H7A,H7B,H7C), C35(H35A,H35B,
 H35C), C21(H21A,H21B,H21C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.36987(3) 0.36354(3) 0.01289(3) 0.03020(10) Uani 1 1 d . . . . .
I3 I 0.61424(5) 0.59463(4) 0.19055(5) 0.03275(13) Uani 1 1 d . . . . .
I2 I 0.48207(5) 0.75229(5) 0.00688(5) 0.03792(14) Uani 1 1 d . . . . .
I6 I 0.14117(5) 0.17533(5) -0.15763(5) 0.03789(14) Uani 1 1 d . . . . .
I5 I 0.38197(6) 0.31425(5) 0.19699(5) 0.04137(15) Uani 1 1 d . . . . .
I4 I 0.24979(5) 0.50407(5) 0.02883(6) 0.04399(16) Uani 1 1 d . . . . .
I1 I 0.20009(6) 0.69068(6) -0.21291(6) 0.05081(18) Uani 1 1 d . . . . .
Cu1 Cu 0.45970(12) 0.68162(11) 0.15132(12) 0.0371(3) Uani 1 1 d . . . . .
P2 P 0.4811(2) 0.81054(17) 0.2972(2) 0.0315(5) Uani 1 1 d . . . . .
P1 P 0.0272(2) 0.7212(2) -0.2865(2) 0.0403(5) Uani 1 1 d . . . . .
C23 C 0.4660(9) 1.0006(7) 0.3003(8) 0.036(2) Uani 1 1 d . . . . .
H23 H 0.399951 0.973695 0.303806 0.043 Uiso 1 1 calc R . . . .
C42 C 0.4826(10) 0.6285(8) 0.3738(9) 0.047(2) Uani 1 1 d . . . . .
H42A H 0.404591 0.627381 0.337650 0.070 Uiso 1 1 calc GR . . . .
H42B H 0.483396 0.579267 0.407940 0.070 Uiso 1 1 calc GR . . . .
H42C H 0.499066 0.606698 0.315865 0.070 Uiso 1 1 calc GR . . . .
C29 C 0.3446(8) 0.7920(7) 0.2894(8) 0.0324(19) Uani 1 1 d . . . . .
C22 C 0.5327(8) 0.9436(7) 0.3054(7) 0.0308(18) Uani 1 1 d . . . . .
C26 C 0.6619(9) 1.0841(8) 0.3008(8) 0.041(2) Uani 1 1 d . . . . .
H26 H 0.732353 1.116726 0.305701 0.049 Uiso 1 1 calc R . . . .
C41 C 0.5749(9) 0.7385(7) 0.4651(8) 0.036(2) Uani 1 1 d . . . . .
C37 C 0.6700(9) 0.9295(8) 0.5309(8) 0.037(2) Uani 1 1 d . . . . .
H37 H 0.676214 0.989555 0.516033 0.045 Uiso 1 1 calc R . . . .
C38 C 0.7472(9) 0.9447(9) 0.6397(9) 0.043(2) Uani 1 1 d . . . . .
H38 H 0.805797 1.014158 0.699310 0.051 Uiso 1 1 calc R . . . .
C31 C 0.2417(10) 0.7923(8) 0.3845(10) 0.047(3) Uani 1 1 d . . . . .
H31 H 0.242943 0.803856 0.451819 0.057 Uiso 1 1 calc R . . . .
C30 C 0.3443(9) 0.8074(7) 0.3887(9) 0.039(2) Uani 1 1 d . . . . .
H30 H 0.415510 0.828341 0.459336 0.047 Uiso 1 1 calc R . . . .
C2 C -0.0494(9) 0.7713(8) -0.1488(9) 0.042(2) Uani 1 1 d . . . . .
H2 H -0.118289 0.706276 -0.207136 0.051 Uiso 1 1 calc R . . . .
C28 C 0.7180(9) 0.9398(8) 0.3224(9) 0.042(2) Uani 1 1 d . . . . .
H28A H 0.776762 0.966796 0.404538 0.064 Uiso 1 1 calc GR . . . .
H28B H 0.758323 0.958709 0.286296 0.064 Uiso 1 1 calc GR . . . .
H28C H 0.673545 0.862260 0.286945 0.064 Uiso 1 1 calc GR . . . .
C27 C 0.6351(8) 0.9882(7) 0.3064(8) 0.035(2) Uani 1 1 d . . . . .
C3 C -0.0409(9) 0.8293(9) -0.0507(9) 0.046(2) Uani 1 1 d . . . . .
H3 H -0.102874 0.803867 -0.041311 0.055 Uiso 1 1 calc R . . . .
C8 C 0.0141(9) 0.7825(8) -0.3817(9) 0.045(2) Uani 1 1 d . . . . .
C9 C -0.0163(9) 0.8666(8) -0.3624(9) 0.043(2) Uani 1 1 d . . . . .
H9 H -0.011557 0.896955 -0.293788 0.052 Uiso 1 1 calc R . . . .
C24 C 0.4930(9) 1.0943(8) 0.2904(9) 0.042(2) Uani 1 1 d . . . . .
H24 H 0.445313 1.130149 0.285029 0.051 Uiso 1 1 calc R . . . .
C36 C 0.5821(8) 0.8280(7) 0.4410(8) 0.035(2) Uani 1 1 d . . . . .
C34 C 0.2406(9) 0.7669(8) 0.1870(9) 0.038(2) Uani 1 1 d . . . . .
C25 C 0.5906(10) 1.1339(8) 0.2885(9) 0.045(2) Uani 1 1 d . . . . .
H25 H 0.608946 1.196389 0.278635 0.054 Uiso 1 1 calc R . . . .
C33 C 0.1362(10) 0.7501(8) 0.1835(10) 0.046(2) Uani 1 1 d . . . . .
H33 H 0.065218 0.731883 0.114172 0.056 Uiso 1 1 calc R . . . .
C39 C 0.7381(10) 0.8567(9) 0.6612(8) 0.044(2) Uani 1 1 d . . . . .
H39 H 0.790507 0.865736 0.735978 0.053 Uiso 1 1 calc R . . . .
C7 C 0.2459(10) 0.9541(9) -0.0852(10) 0.051(3) Uani 1 1 d . . . . .
H7A H 0.309183 0.937464 -0.040667 0.077 Uiso 1 1 calc GR . . . .
H7B H 0.275499 1.031538 -0.054134 0.077 Uiso 1 1 calc GR . . . .
H7C H 0.219729 0.923864 -0.165497 0.077 Uiso 1 1 calc GR . . . .
C35 C 0.2363(9) 0.7617(8) 0.0817(8) 0.043(2) Uani 1 1 d . . . . .
H35A H 0.286553 0.832480 0.097706 0.065 Uiso 1 1 calc GR . . . .
H35B H 0.154621 0.738012 0.018706 0.065 Uiso 1 1 calc GR . . . .
H35C H 0.264934 0.711404 0.060024 0.065 Uiso 1 1 calc GR . . . .
C4 C 0.0579(10) 0.9231(9) 0.0313(9) 0.048(2) Uani 1 1 d . . . . .
H4 H 0.065407 0.961927 0.099439 0.058 Uiso 1 1 calc R . . . .
C40 C 0.6534(10) 0.7568(8) 0.5744(9) 0.045(2) Uani 1 1 d . . . . .
H40 H 0.649094 0.697783 0.590901 0.054 Uiso 1 1 calc R . . . .
C6 C 0.1429(9) 0.9072(8) -0.0779(9) 0.043(2) Uani 1 1 d . . . . .
C16 C -0.1956(10) 0.5791(9) -0.4785(10) 0.052(3) Uani 1 1 d . . . . .
H16 H -0.179856 0.628447 -0.506826 0.062 Uiso 1 1 calc R . . . .
C12 C -0.0238(10) 0.7796(9) -0.5562(9) 0.049(3) Uani 1 1 d . . . . .
H12 H -0.026228 0.751249 -0.623786 0.059 Uiso 1 1 calc R . . . .
C5 C 0.1459(9) 0.9622(8) 0.0176(9) 0.047(2) Uani 1 1 d . . . . .
H5 H 0.211752 1.029383 0.075184 0.057 Uiso 1 1 calc R . . . .
C20 C -0.1278(10) 0.5251(8) -0.3264(10) 0.048(3) Uani 1 1 d . . . . .
C32 C 0.1362(10) 0.7598(9) 0.2798(10) 0.050(3) Uani 1 1 d . . . . .
H32 H 0.064420 0.744401 0.274936 0.060 Uiso 1 1 calc R . . . .
C15 C -0.1081(10) 0.5982(9) -0.3690(10) 0.048(2) Uani 1 1 d . . . . .
C1 C 0.0430(9) 0.8081(8) -0.1623(8) 0.041(2) Uani 1 1 d . . . . .
C17 C -0.3015(10) 0.4924(10) -0.5446(11) 0.054(3) Uani 1 1 d . . . . .
H17 H -0.360362 0.482519 -0.617467 0.065 Uiso 1 1 calc R . . . .
C19 C -0.2366(10) 0.4344(9) -0.3984(11) 0.057(3) Uani 1 1 d . . . . .
H19 H -0.252065 0.381797 -0.373641 0.068 Uiso 1 1 calc R . . . .
C10 C -0.0522(10) 0.9050(9) -0.4404(9) 0.050(3) Uani 1 1 d . . . . .
H10 H -0.074241 0.960741 -0.427889 0.060 Uiso 1 1 calc R . . . .
C18 C -0.3244(10) 0.4187(10) -0.5073(10) 0.057(3) Uani 1 1 d . . . . .
H18 H -0.398841 0.357287 -0.554036 0.069 Uiso 1 1 calc R . . . .
C21 C -0.0416(11) 0.5351(10) -0.2120(11) 0.060(3) Uani 1 1 d . . . . .
H21A H 0.008346 0.610508 -0.156608 0.089 Uiso 1 1 calc GR . . . .
H21B H 0.008054 0.502142 -0.218792 0.089 Uiso 1 1 calc GR . . . .
H21C H -0.084912 0.499098 -0.185718 0.089 Uiso 1 1 calc GR . . . .
C14 C 0.0402(11) 0.6473(10) -0.5078(11) 0.054(3) Uani 1 1 d . . . . .
H14A H 0.002114 0.592716 -0.492392 0.082 Uiso 1 1 calc GR . . . .
H14B H 0.126086 0.673120 -0.460068 0.082 Uiso 1 1 calc GR . . . .
H14C H 0.011219 0.616657 -0.588900 0.082 Uiso 1 1 calc GR . . . .
C13 C 0.0113(9) 0.7380(9) -0.4802(10) 0.046(2) Uani 1 1 d . . . . .
C11 C -0.0559(10) 0.8606(9) -0.5392(10) 0.051(3) Uani 1 1 d . . . . .
H11 H -0.080599 0.886107 -0.594934 0.062 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 I3 3.3001(6) 2_665 ?
Bi1 I3 3.3312(7) . ?
Bi1 I2 3.0935(7) 2_665 ?
Bi1 I6 2.9275(7) . ?
Bi1 I5 2.9241(7) . ?
Bi1 I4 3.0249(7) . ?
I3 Cu1 2.7369(14) . ?
I2 I1 3.4690(9) . ?
I2 Cu1 2.6999(15) . ?
I4 Cu1 2.7185(15) . ?
I1 P1 2.414(3) . ?
Cu1 P2 2.276(2) . ?
P2 C29 1.835(9) . ?
P2 C22 1.836(9) . ?
P2 C36 1.827(10) . ?
P1 C8 1.819(11) . ?
P1 C15 1.812(11) . ?
P1 C1 1.798(11) . ?
C23 C22 1.408(12) . ?
C23 C24 1.386(13) . ?
C42 C41 1.493(14) . ?
C29 C30 1.420(13) . ?
C29 C34 1.404(13) . ?
C22 C27 1.423(13) . ?
C26 C27 1.386(13) . ?
C26 C25 1.371(15) . ?
C41 C36 1.433(13) . ?
C41 C40 1.368(14) . ?
C37 C38 1.375(14) . ?
C37 C36 1.404(13) . ?
C38 C39 1.390(15) . ?
C31 C30 1.387(14) . ?
C31 C32 1.403(16) . ?
C2 C3 1.395(14) . ?
C2 C1 1.408(14) . ?
C28 C27 1.491(13) . ?
C3 C4 1.363(15) . ?
C8 C9 1.408(15) . ?
C8 C13 1.398(15) . ?
C9 C10 1.360(15) . ?
C24 C25 1.373(14) . ?
C34 C33 1.415(14) . ?
C34 C35 1.502(14) . ?
C33 C32 1.385(15) . ?
C39 C40 1.371(15) . ?
C7 C6 1.511(14) . ?
C4 C5 1.362(15) . ?
C6 C5 1.395(15) . ?
C6 C1 1.413(14) . ?
C16 C15 1.401(16) . ?
C16 C17 1.348(16) . ?
C12 C13 1.369(15) . ?
C12 C11 1.379(16) . ?
C20 C15 1.403(15) . ?
C20 C19 1.393(16) . ?
C20 C21 1.497(16) . ?
C17 C18 1.363(17) . ?
C19 C18 1.414(17) . ?
C10 C11 1.394(15) . ?
C14 C13 1.497(15) . ?

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
I3 Bi1 I3 84.606(16) 2_665 . ?
I2 Bi1 I3 80.456(16) 2_665 2_665 ?
I2 Bi1 I3 90.405(17) 2_665 . ?
I6 Bi1 I3 172.67(2) . . ?
I6 Bi1 I3 91.254(17) . 2_665 ?
I6 Bi1 I2 94.880(19) . 2_665 ?
I6 Bi1 I4 91.326(19) . . ?
I5 Bi1 I3 171.34(2) . 2_665 ?
I5 Bi1 I3 94.144(18) . . ?
I5 Bi1 I2 90.991(19) . 2_665 ?
I5 Bi1 I6 90.845(19) . . ?
I5 Bi1 I4 95.76(2) . . ?
I4 Bi1 I3 82.841(17) . . ?
I4 Bi1 I3 92.591(19) . 2_665 ?
I4 Bi1 I2 170.76(2) . 2_665 ?
Bi1 I3 Bi1 95.393(16) 2_665 . ?
Cu1 I3 Bi1 84.33(3) . . ?
Cu1 I3 Bi1 87.25(3) . 2_665 ?
Bi1 I2 I1 125.53(2) 2_665 . ?
Cu1 I2 Bi1 92.25(3) . 2_665 ?
Cu1 I2 I1 107.20(4) . . ?
Cu1 I4 Bi1 90.86(3) . . ?
P1 I1 I2 151.50(7) . . ?
I2 Cu1 I3 98.93(4) . . ?
I2 Cu1 I4 108.98(5) . . ?
I4 Cu1 I3 101.06(5) . . ?
P2 Cu1 I3 121.76(8) . . ?
P2 Cu1 I2 111.94(8) . . ?
P2 Cu1 I4 112.70(8) . . ?
C29 P2 Cu1 115.2(3) . . ?
C29 P2 C22 102.1(4) . . ?
C22 P2 Cu1 114.1(3) . . ?
C36 P2 Cu1 115.7(3) . . ?
C36 P2 C29 103.0(4) . . ?
C36 P2 C22 105.1(4) . . ?
C8 P1 I1 113.2(4) . . ?
C15 P1 I1 111.7(4) . . ?
C15 P1 C8 105.9(5) . . ?
C1 P1 I1 105.4(3) . . ?
C1 P1 C8 110.0(5) . . ?
C1 P1 C15 110.7(5) . . ?
C24 C23 C22 122.6(9) . . ?
C30 C29 P2 120.2(7) . . ?
C34 C29 P2 120.8(7) . . ?
C34 C29 C30 119.0(8) . . ?
C23 C22 P2 120.8(7) . . ?
C23 C22 C27 117.8(8) . . ?
C27 C22 P2 121.1(6) . . ?
C25 C26 C27 122.6(9) . . ?
C36 C41 C42 120.8(9) . . ?
C40 C41 C42 121.0(9) . . ?
C40 C41 C36 118.2(9) . . ?
C38 C37 C36 122.0(9) . . ?
C37 C38 C39 118.9(10) . . ?
C30 C31 C32 119.4(10) . . ?
C31 C30 C29 121.2(10) . . ?
C3 C2 C1 120.7(10) . . ?
C22 C27 C28 122.2(8) . . ?
C26 C27 C22 117.9(8) . . ?
C26 C27 C28 119.7(9) . . ?
C4 C3 C2 118.9(10) . . ?
C9 C8 P1 115.0(7) . . ?
C13 C8 P1 123.0(9) . . ?
C13 C8 C9 120.9(10) . . ?
C10 C9 C8 121.0(10) . . ?
C25 C24 C23 118.2(10) . . ?
C41 C36 P2 121.0(7) . . ?
C37 C36 P2 120.9(7) . . ?
C37 C36 C41 118.1(9) . . ?
C29 C34 C33 119.1(9) . . ?
C29 C34 C35 122.7(8) . . ?
C33 C34 C35 118.1(9) . . ?
C26 C25 C24 120.7(10) . . ?
C32 C33 C34 121.0(10) . . ?
C40 C39 C38 120.0(10) . . ?
C5 C4 C3 121.3(10) . . ?
C41 C40 C39 122.9(9) . . ?
C5 C6 C7 119.3(9) . . ?
C5 C6 C1 117.2(9) . . ?
C1 C6 C7 123.5(10) . . ?
C17 C16 C15 121.5(11) . . ?
C13 C12 C11 123.1(10) . . ?
C4 C5 C6 122.3(10) . . ?
C15 C20 C21 125.8(10) . . ?
C19 C20 C15 116.7(11) . . ?
C19 C20 C21 117.5(10) . . ?
C33 C32 C31 120.2(10) . . ?
C16 C15 P1 116.9(8) . . ?
C16 C15 C20 120.4(10) . . ?
C20 C15 P1 122.7(9) . . ?
C2 C1 P1 116.5(7) . . ?
C2 C1 C6 119.6(10) . . ?
C6 C1 P1 123.9(8) . . ?
C16 C17 C18 120.2(12) . . ?
C20 C19 C18 121.6(11) . . ?
C9 C10 C11 118.3(11) . . ?
C17 C18 C19 119.5(11) . . ?
C8 C13 C14 124.0(10) . . ?
C12 C13 C8 116.5(10) . . ?
C12 C13 C14 119.5(10) . . ?
C12 C11 C10 120.1(11) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_jmx040_fdb
_database_code_depnum_ccdc_archive 'CCDC 2102779'
loop_
_audit_author_name
_audit_author_address
'Jakob Moebs'
;Philipps University Marburg
Germany
;
_audit_update_record             
;
2021-10-19 deposited with the CCDC.	2021-10-21 downloaded from the CCDC.
;
_audit_creation_date             2021-10-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'Bi7 I26, 3(C72 H60 Ag P4), 2(C18 H16 P), 1[C2H3N], 1[C2H3N]'
_chemical_formula_sum            'C256 H218 Ag3 Bi7 I26 N2 P14'
_chemical_formula_weight         8841.76
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.0111 8.9310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 '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'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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      tetragonal
_space_group_IT_number           86
_space_group_name_H-M_alt        'P 42/n'
_space_group_name_Hall           '-P 4bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y, x+1/2, z+1/2'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y, -x-1/2, -z-1/2'
'-y-1/2, x, -z-1/2'

_cell_length_a                   30.5142(3)
_cell_length_b                   30.5142(3)
_cell_length_c                   28.9299(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     26937.1(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    63911
_cell_measurement_temperature    100
_cell_measurement_theta_max      76.53
_cell_measurement_theta_min      2.90
_shelx_estimated_absorpt_T_max   0.214
_shelx_estimated_absorpt_T_min   0.139
_exptl_absorpt_coefficient_mu    35.055
_exptl_absorpt_correction_T_max  0.0063
_exptl_absorpt_correction_T_min  0.0012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens in: F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard,
Copenhagen (1970), 255 - 270. Afterwards scaling of reflection intensities was
performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta
Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.180
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             16312
_exptl_crystal_size_max          0.0929
_exptl_crystal_size_mid          0.0687
_exptl_crystal_size_min          0.06346
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.0925
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            143624
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         76.305
_diffrn_reflns_theta_min         3.055
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'GeniX 3D HF Cu'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14275
_reflns_number_total             26636
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.032
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.820
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1357
_refine_ls_number_reflns         26636
_refine_ls_number_restraints     16255
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      0.704
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0271P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0749
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All P(H,H) groups
2. Restrained distances
 C1_1-C2_1 \\sim C2_1-C3_1 \\sim C3_1-C4_1 \\sim C4_1-C5_1 \\sim C5_1-C6_1
\\sim C6_1-C1_1
 C1_2-C2_2 \\sim C2_2-C3_2 \\sim C3_2-C4_2 \\sim C4_2-C5_2 \\sim C5_2-C6_2
\\sim C6_2-C1_2
 C1_3-C2_3 \\sim C2_3-C3_3 \\sim C3_3-C4_3 \\sim C4_3-C5_3 \\sim C5_3-C6_3
\\sim C6_3-C1_3
 C1_4-C2_4 \\sim C2_4-C3_4 \\sim C3_4-C4_4 \\sim C4_4-C5_4 \\sim C5_4-C6_4
\\sim C6_4-C1_4
 C1_5-C2_5 \\sim C2_5-C3_5 \\sim C3_5-C4_5 \\sim C4_5-C5_5 \\sim C5_5-C6_5
\\sim C6_5-C1_5
 C1_6-C2_6 \\sim C2_6-C3_6 \\sim C3_6-C4_6 \\sim C4_6-C5_6 \\sim C5_6-C6_6
\\sim C6_6-C1_6
 C1_7-C2_7 \\sim C2_7-C3_7 \\sim C3_7-C4_7 \\sim C4_7-C5_7 \\sim C5_7-C6_7
\\sim C6_7-C1_7
 C1_8-C2_8 \\sim C2_8-C3_8 \\sim C3_8-C4_8 \\sim C4_8-C5_8 \\sim C5_8-C6_8
\\sim C6_8-C1_8
 C1_9-C2_9 \\sim C2_9-C3_9 \\sim C3_9-C4_9 \\sim C4_9-C5_9 \\sim C5_9-C6_9
\\sim C6_9-C1_9
 C1_10-C2_10 \\sim C2_10-C3_10 \\sim C3_10-C4_10 \\sim C4_10-C5_10 \\sim
C5_10-C6_10 \\sim C6_10-
 C1_10
 C1_11-C2_11 \\sim C2_11-C3_11 \\sim C3_11-C4_11 \\sim C4_11-C5_11 \\sim
C5_11-C6_11 \\sim C6_11-
 C1_11
 C1_12-C2_12 \\sim C2_12-C3_12 \\sim C3_12-C4_12 \\sim C4_12-C5_12 \\sim
C5_12-C6_12 \\sim C6_12-
 C1_12
 C1_13-C2_13 \\sim C2_13-C3_13 \\sim C3_13-C4_13 \\sim C4_13-C5_13 \\sim
C5_13-C6_13 \\sim C6_13-
 C1_13
 C1_14-C2_14 \\sim C2_14-C3_14 \\sim C3_14-C4_14 \\sim C4_14-C5_14 \\sim
C5_14-C6_14 \\sim C6_14-
 C1_14
 C1_15-C2_15 \\sim C2_15-C3_15 \\sim C3_15-C4_15 \\sim C4_15-C5_15 \\sim
C5_15-C6_15 \\sim C6_15-
 C1_15
 C1_16-C2_16 \\sim C2_16-C3_16 \\sim C3_16-C4_16 \\sim C4_16-C5_16 \\sim
C5_16-C6_16 \\sim C6_16-
 C1_16
 C1_17-C2_17 \\sim C2_17-C3_17 \\sim C3_17-C4_17 \\sim C4_17-C5_17 \\sim
C5_17-C6_17 \\sim C6_17-
 C1_17
 C1_18-C2_18 \\sim C2_18-C3_18 \\sim C3_18-C4_18 \\sim C4_18-C5_18 \\sim
C5_18-C6_18 \\sim C6_18-
 C1_18
 C1_19-C2_19 \\sim C2_19-C3_19 \\sim C3_19-C4_19 \\sim C4_19-C5_19 \\sim
C5_19-C6_19 \\sim C6_19-
 C1_19
 C1_20-C2_20 \\sim C2_20-C3_20 \\sim C3_20-C4_20 \\sim C4_20-C5_20 \\sim
C5_20-C6_20 \\sim C6_20-
 C1_20
 C1_21-C2_21 \\sim C2_21-C3_21 \\sim C3_21-C4_21 \\sim C4_21-C5_21 \\sim
C5_21-C6_21 \\sim C6_21-
 C1_21
 C1_22-C2_22 \\sim C2_22-C3_22 \\sim C3_22-C4_22 \\sim C4_22-C5_22 \\sim
C5_22-C6_22 \\sim C6_22-
 C1_22
 with sigma of 0.02
 C1_1-C5_1 \\sim C1_1-C5_1 \\sim C4_1-C2_1 \\sim C4_1-C6_1 \\sim C6_1-C2_1
\\sim C5_1-C3_1
 C1_2-C5_2 \\sim C1_2-C5_2 \\sim C4_2-C2_2 \\sim C4_2-C6_2 \\sim C6_2-C2_2
\\sim C5_2-C3_2
 C1_3-C5_3 \\sim C1_3-C5_3 \\sim C4_3-C2_3 \\sim C4_3-C6_3 \\sim C6_3-C2_3
\\sim C5_3-C3_3
 C1_4-C5_4 \\sim C1_4-C5_4 \\sim C4_4-C2_4 \\sim C4_4-C6_4 \\sim C6_4-C2_4
\\sim C5_4-C3_4
 C1_5-C5_5 \\sim C1_5-C5_5 \\sim C4_5-C2_5 \\sim C4_5-C6_5 \\sim C6_5-C2_5
\\sim C5_5-C3_5
 C1_6-C5_6 \\sim C1_6-C5_6 \\sim C4_6-C2_6 \\sim C4_6-C6_6 \\sim C6_6-C2_6
\\sim C5_6-C3_6
 C1_7-C5_7 \\sim C1_7-C5_7 \\sim C4_7-C2_7 \\sim C4_7-C6_7 \\sim C6_7-C2_7
\\sim C5_7-C3_7
 C1_8-C5_8 \\sim C1_8-C5_8 \\sim C4_8-C2_8 \\sim C4_8-C6_8 \\sim C6_8-C2_8
\\sim C5_8-C3_8
 C1_9-C5_9 \\sim C1_9-C5_9 \\sim C4_9-C2_9 \\sim C4_9-C6_9 \\sim C6_9-C2_9
\\sim C5_9-C3_9
 C1_10-C5_10 \\sim C1_10-C5_10 \\sim C4_10-C2_10 \\sim C4_10-C6_10 \\sim
C6_10-C2_10 \\sim C5_10-
 C3_10
 C1_11-C5_11 \\sim C1_11-C5_11 \\sim C4_11-C2_11 \\sim C4_11-C6_11 \\sim
C6_11-C2_11 \\sim C5_11-
 C3_11
 C1_12-C5_12 \\sim C1_12-C5_12 \\sim C4_12-C2_12 \\sim C4_12-C6_12 \\sim
C6_12-C2_12 \\sim C5_12-
 C3_12
 C1_13-C5_13 \\sim C1_13-C5_13 \\sim C4_13-C2_13 \\sim C4_13-C6_13 \\sim
C6_13-C2_13 \\sim C5_13-
 C3_13
 C1_14-C5_14 \\sim C1_14-C5_14 \\sim C4_14-C2_14 \\sim C4_14-C6_14 \\sim
C6_14-C2_14 \\sim C5_14-
 C3_14
 C1_15-C5_15 \\sim C1_15-C5_15 \\sim C4_15-C2_15 \\sim C4_15-C6_15 \\sim
C6_15-C2_15 \\sim C5_15-
 C3_15
 C1_16-C5_16 \\sim C1_16-C5_16 \\sim C4_16-C2_16 \\sim C4_16-C6_16 \\sim
C6_16-C2_16 \\sim C5_16-
 C3_16
 C1_17-C5_17 \\sim C1_17-C5_17 \\sim C4_17-C2_17 \\sim C4_17-C6_17 \\sim
C6_17-C2_17 \\sim C5_17-
 C3_17
 C1_18-C5_18 \\sim C1_18-C5_18 \\sim C4_18-C2_18 \\sim C4_18-C6_18 \\sim
C6_18-C2_18 \\sim C5_18-
 C3_18
 C1_19-C5_19 \\sim C1_19-C5_19 \\sim C4_19-C2_19 \\sim C4_19-C6_19 \\sim
C6_19-C2_19 \\sim C5_19-
 C3_19
 C1_20-C5_20 \\sim C1_20-C5_20 \\sim C4_20-C2_20 \\sim C4_20-C6_20 \\sim
C6_20-C2_20 \\sim C5_20-
 C3_20
 C1_21-C5_21 \\sim C1_21-C5_21 \\sim C4_21-C2_21 \\sim C4_21-C6_21 \\sim
C6_21-C2_21 \\sim C5_21-
 C3_21
 C1_22-C5_22 \\sim C1_22-C5_22 \\sim C4_22-C2_22 \\sim C4_22-C6_22 \\sim
C6_22-C2_22 \\sim C5_22-
 C3_22
 with sigma of 0.04
3. Restrained planarity
 C1_1, C2_1, C3_1, C4_1, C5_1, C6_1
 C1_2, C2_2, C3_2, C4_2, C5_2, C6_2
 C1_3, C2_3, C3_3, C4_3, C5_3, C6_3
 C1_4, C2_4, C3_4, C4_4, C5_4, C6_4
 C1_5, C2_5, C3_5, C4_5, C5_5, C6_5
 C1_6, C2_6, C3_6, C4_6, C5_6, C6_6
 C1_7, C2_7, C3_7, C4_7, C5_7, C6_7
 C1_8, C2_8, C3_8, C4_8, C5_8, C6_8
 C1_9, C2_9, C3_9, C4_9, C5_9, C6_9
 C1_10, C2_10, C3_10, C4_10, C5_10, C6_10
 C1_11, C2_11, C3_11, C4_11, C5_11, C6_11
 C1_12, C2_12, C3_12, C4_12, C5_12, C6_12
 C1_13, C2_13, C3_13, C4_13, C5_13, C6_13
 C1_14, C2_14, C3_14, C4_14, C5_14, C6_14
 C1_15, C2_15, C3_15, C4_15, C5_15, C6_15
 C1_16, C2_16, C3_16, C4_16, C5_16, C6_16
 C1_17, C2_17, C3_17, C4_17, C5_17, C6_17
 C1_18, C2_18, C3_18, C4_18, C5_18, C6_18
 C1_19, C2_19, C3_19, C4_19, C5_19, C6_19
 C1_20, C2_20, C3_20, C4_20, C5_20, C6_20
 C1_21, C2_21, C3_21, C4_21, C5_21, C6_21
 C1_22, C2_22, C3_22, C4_22, C5_22, C6_22
 with sigma of 0.1
4. Rigid bond restraints
 C6_6, C5_6, C4_6, C3_6, C2_6, C1_6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1_17, C2_17, C3_17, C4_17, C5_17, C6_17
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C1_19 \\sim C2_19 \\sim C3_19 \\sim C4_19 \\sim C5_19 \\sim C6_19: within 1.7A
with sigma of 0.1 and sigma for terminal atoms of 0.2 within 1.7A
C1_21 \\sim C2_21 \\sim C3_21 \\sim C4_21 \\sim C5_21 \\sim C6_21: within 1.7A
with sigma of 0.1 and sigma for terminal atoms of 0.2 within 1.7A
C1_22 \\sim C2_22 \\sim C3_22 \\sim C4_22 \\sim C5_22 \\sim C6_22: within 1.7A
with sigma of 0.1 and sigma for terminal atoms of 0.2 within 1.7A
C1_1 \\sim C2_1 \\sim C3_1 \\sim C4_1 \\sim C5_1 \\sim C6_1 \\sim C1_2 \\sim
C2_2 \\sim C3_2 \\sim C4_2 \\sim C5_2 \\sim C6_2 \\sim C1_3 \\sim C2_3 \\sim
C3_3 \\sim C4_3 \\sim C5_3 \\sim C6_3 \\sim C1_4 \\sim C2_4 \\sim C3_4 \\sim
C4_4 \\sim C5_4 \\sim C6_4 \\sim C1_5 \\sim C2_5 \\sim C3_5 \\sim C4_5 \\sim
C5_5 \\sim C6_5 \\sim C1_6 \\sim C2_6 \\sim C3_6 \\sim C4_6 \\sim C5_6 \\sim
C6_6 \\sim C1_7 \\sim C2_7 \\sim C3_7 \\sim C4_7 \\sim C5_7 \\sim C6_7 \\sim
C1_8 \\sim C2_8 \\sim C3_8 \\sim C4_8 \\sim C5_8 \\sim C6_8 \\sim C1_9 \\sim
C2_9 \\sim C3_9 \\sim C4_9 \\sim C5_9 \\sim C6_9 \\sim C1_10 \\sim C2_10 \\sim
C3_10 \\sim C4_10 \\sim C5_10 \\sim C6_10 \\sim C1_11 \\sim C2_11 \\sim C3_11
\\sim C4_11 \\sim C5_11 \\sim C6_11 \\sim C1_12 \\sim C2_12 \\sim C3_12 \\sim
C4_12 \\sim C5_12 \\sim C6_12 \\sim C1_13 \\sim C2_13 \\sim C3_13 \\sim C4_13
\\sim C5_13 \\sim C6_13 \\sim C1_14 \\sim C2_14 \\sim C3_14 \\sim C4_14 \\sim
C5_14 \\sim C6_14 \\sim C1_15 \\sim C2_15 \\sim C3_15 \\sim C4_15 \\sim C5_15
\\sim C6_15 \\sim C1_16 \\sim C2_16 \\sim C3_16 \\sim C4_16 \\sim C5_16 \\sim
C6_16 \\sim C1_17 \\sim C2_17 \\sim C3_17 \\sim C4_17 \\sim C5_17 \\sim C6_17
\\sim C1_18 \\sim C2_18 \\sim C3_18 \\sim C4_18 \\sim C5_18 \\sim C6_18 \\sim
C1_19 \\sim C2_19 \\sim C3_19 \\sim C4_19 \\sim C5_19 \\sim C6_19 \\sim C1_20
\\sim C2_20 \\sim C3_20 \\sim C4_20 \\sim C5_20 \\sim C6_20 \\sim C1_21 \\sim
C2_21 \\sim C3_21 \\sim C4_21 \\sim C5_21 \\sim C6_21 \\sim C1_22 \\sim C2_22
\\sim C3_22 \\sim C4_22 \\sim C5_22 \\sim C6_22: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C1_6) \\sim Ueq, Uanis(C2_6) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C5_12) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of
0.002
Uanis(C2_13) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of
0.002
Uanis(C6_15) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of
0.002
Uanis(C3_17) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of
0.002
Uanis(C4_19) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of
0.002
Uanis(C5_18) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of
0.002
Uanis(C1_14) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of
0.002
Uanis(C3_8) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C1_4) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C6_20) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
6. Rigid body (RIGU) restrains
 C1_1, C2_1, C3_1, C4_1, C5_1, C6_1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_2, C2_2, C3_2, C4_2, C5_2, C6_2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_3, C2_3, C3_3, C4_3, C5_3, C6_3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_4, C2_4, C3_4, C4_4, C5_4, C6_4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_5, C2_5, C3_5, C4_5, C5_5, C6_5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_6, C2_6, C3_6, C4_6, C5_6, C6_6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_7, C2_7, C3_7, C4_7, C5_7, C6_7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_8, C2_8, C3_8, C4_8, C5_8, C6_8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_9, C2_9, C3_9, C4_9, C5_9, C6_9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_10, C2_10, C3_10, C4_10, C5_10, C6_10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_11, C2_11, C3_11, C4_11, C5_11, C6_11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_12, C2_12, C3_12, C4_12, C5_12, C6_12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_13, C2_13, C3_13, C4_13, C5_13, C6_13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_14, C2_14, C3_14, C4_14, C5_14, C6_14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_15, C2_15, C3_15, C4_15, C5_15, C6_15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_16, C2_16, C3_16, C4_16, C5_16, C6_16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_17, C2_17, C3_17, C4_17, C5_17, C6_17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_18, C2_18, C3_18, C4_18, C5_18, C6_18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_19, C2_19, C3_19, C4_19, C5_19, C6_19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_20, C2_20, C3_20, C4_20, C5_20, C6_20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_21, C2_21, C3_21, C4_21, C5_21, C6_21
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_22, C2_22, C3_22, C4_22, C5_22, C6_22
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Sof(H1B)=Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(C4)=Sof(H4)=Sof(C5)=
 Sof(H5)=Sof(C6)=Sof(H6)=1-FVAR(1)
 Sof(H1A)=Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(C4)=Sof(H4)=Sof(C5)=
 Sof(H5)=Sof(C6)=Sof(H6)=FVAR(1)
8.a Ternary CH refined with riding coordinates:
 P1(H1A), P1(H1B)
8.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C1(H1), C2(H2), C3(H3), C4(H4),
 C5(H5), C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C2(H2), C3(H3), C4(H4), C5(H5),
  C6(H6), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C1(H1), C3(H3), C4(H4),
 C5(H5), C6(H6), C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C1(H1), C2(H2), C3(H3),
  C4(H4), C6(H6), C1(H1), C3(H3), C4(H4), C5(H5), C6(H6), C1(H1), C2(H2),
 C3(H3), C4(H4), C5(H5), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C1(H1), C2(H2),
  C3(H3), C4(H4), C6(H6), C1(H1), C3(H3), C4(H4), C5(H5), C6(H6), C1(H1),
 C2(H2), C3(H3), C5(H5), C6(H6), C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C1(H1),
  C2(H2), C3(H3), C5(H5), C6(H6), C1(H1), C2(H2), C3(H3), C4(H4), C6(H6),
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C1(H1), C2(H2), C3(H3), C4(H4), C5(H5),
  C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C1(H1), C2(H2), C4(H4), C5(H5),
 C6(H6), C1(H1), C2(H2), C4(H4), C5(H5), C6(H6)
;
_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 0.500000 1.000000 1.000000 0.03339(11) Uani 1 2 d S . P . .
Bi2 Bi 0.58599(2) 1.05278(2) 0.87978(2) 0.03273(8) Uani 1 1 d . . . . .
Bi3 Bi 0.63674(2) 0.94015(2) 0.99494(2) 0.03451(9) Uani 1 1 d . . . . .
Bi4 Bi 0.72885(2) 0.98745(2) 0.87254(2) 0.03614(9) Uani 1 1 d . . . . .
I4 I 0.59201(2) 1.04154(2) 0.99745(2) 0.03432(13) Uani 1 1 d . . . . .
I3 I 0.54898(2) 1.13976(2) 0.88928(2) 0.03829(14) Uani 1 1 d . . . . .
I7 I 0.62732(2) 0.95442(2) 0.88229(2) 0.03590(14) Uani 1 1 d . . . . .
I2 I 0.53814(2) 0.90652(2) 0.99847(2) 0.03815(14) Uani 1 1 d . . . . .
I1 I 0.49522(2) 1.00031(2) 0.89405(2) 0.03670(14) Uani 1 1 d . . . . .
I9 I 0.67906(2) 1.08545(2) 0.88495(2) 0.03747(14) Uani 1 1 d . . . . .
I6 I 0.64535(2) 0.93595(2) 1.09473(2) 0.04006(15) Uani 1 1 d . . . . .
I10 I 0.72681(2) 0.97959(2) 0.98684(2) 0.04068(15) Uani 1 1 d . . . . .
I8 I 0.66173(2) 0.85132(2) 0.97170(2) 0.04481(16) Uani 1 1 d . . . . .
I5 I 0.58277(2) 1.04506(2) 0.78140(2) 0.04381(16) Uani 1 1 d . . . . .
I13 I 0.81652(2) 1.02530(2) 0.88230(2) 0.04530(16) Uani 1 1 d . . . . .
Ag1 Ag 0.37052(2) 1.05098(2) 0.62777(2) 0.03321(14) Uani 1 1 d . . . . .
Ag2 Ag 0.250000 0.750000 0.86545(3) 0.0378(2) Uani 1 2 d S T P . .
I12 I 0.75293(2) 0.89507(2) 0.86417(2) 0.04959(17) Uani 1 1 d . . . . .
I11 I 0.72489(3) 0.99881(2) 0.77335(2) 0.0567(2) Uani 1 1 d . . . . .
P4 P 0.45120(7) 1.06905(7) 0.64996(7) 0.0320(5) Uani 1 1 d . . . . .
P5 P 0.34424(7) 0.98346(7) 0.67656(8) 0.0320(5) Uani 1 1 d . . . . .
P6 P 0.27720(8) 0.81560(8) 0.81358(8) 0.0361(6) Uani 1 1 d . . . . .
P2 P 0.32358(7) 1.11935(8) 0.64711(8) 0.0343(6) Uani 1 1 d . . . . .
P3 P 0.36231(8) 1.03274(8) 0.53905(8) 0.0344(6) Uani 1 1 d . . . . .
P7 P 0.31359(8) 0.72057(8) 0.91794(8) 0.0387(6) Uani 1 1 d . . . . .
P1 P 0.16100(10) 1.10392(12) 0.32720(12) 0.0776(11) Uani 1 1 d . . . . .
H1A H 0.141774 1.118914 0.350298 0.093 Uiso 0.528(18) 1 calc R U P A 1
H1B H 0.141982 1.119088 0.350364 0.093 Uiso 0.472(18) 1 calc R U P A 2
C1_1 C 0.3219(3) 0.8979(3) 0.6468(3) 0.044(2) Uani 1 1 d D U . . .
H1_1 H 0.342753 0.887296 0.668389 0.053 Uiso 1 1 calc R U . . .
C2_1 C 0.2987(3) 0.8681(3) 0.6188(3) 0.044(2) Uani 1 1 d D U . . .
H2_1 H 0.304061 0.837532 0.621321 0.053 Uiso 1 1 calc R U . . .
C3_1 C 0.2683(3) 0.8835(3) 0.5881(3) 0.050(2) Uani 1 1 d D U . . .
H3_1 H 0.252341 0.863362 0.569500 0.061 Uiso 1 1 calc R U . . .
C4_1 C 0.2607(3) 0.9278(3) 0.5837(3) 0.042(2) Uani 1 1 d D U . . .
H4_1 H 0.239550 0.938319 0.562248 0.050 Uiso 1 1 calc R U . . .
C5_1 C 0.2843(2) 0.9571(3) 0.6110(3) 0.037(2) Uani 1 1 d D U . . .
H5_1 H 0.279650 0.987732 0.607544 0.044 Uiso 1 1 calc R U . . .
C6_1 C 0.3145(3) 0.9423(3) 0.6431(3) 0.034(2) Uani 1 1 d D U . . .
C1_2 C 0.3858(3) 0.9466(2) 0.7555(3) 0.036(2) Uani 1 1 d D U . . .
H1_2 H 0.361380 0.956953 0.772755 0.043 Uiso 1 1 calc R U . . .
C2_2 C 0.4202(3) 0.9268(2) 0.7783(3) 0.042(2) Uani 1 1 d D U . . .
H2_2 H 0.419423 0.923348 0.810887 0.051 Uiso 1 1 calc R U . . .
C3_2 C 0.4558(3) 0.9120(3) 0.7530(3) 0.044(2) Uani 1 1 d D U . . .
H3_2 H 0.479818 0.898473 0.768280 0.053 Uiso 1 1 calc R U . . .
C4_2 C 0.4566(3) 0.9170(3) 0.7050(3) 0.042(2) Uani 1 1 d D U . . .
H4_2 H 0.481117 0.907019 0.687805 0.051 Uiso 1 1 calc R U . . .
C5_2 C 0.4218(3) 0.9365(3) 0.6825(3) 0.035(2) Uani 1 1 d D U . . .
H5_2 H 0.422228 0.939407 0.649822 0.042 Uiso 1 1 calc R U . . .
C6_2 C 0.3860(3) 0.9518(2) 0.7078(3) 0.0299(19) Uani 1 1 d D U . . .
C1_3 C 0.3150(3) 1.0336(3) 0.7502(3) 0.035(2) Uani 1 1 d D U . . .
H1_3 H 0.342084 1.048456 0.746170 0.042 Uiso 1 1 calc R U . . .
C2_3 C 0.2863(3) 1.0476(3) 0.7843(3) 0.042(2) Uani 1 1 d D U . . .
H2_3 H 0.293832 1.071614 0.803590 0.050 Uiso 1 1 calc R U . . .
C3_3 C 0.2467(3) 1.0262(3) 0.7900(3) 0.044(2) Uani 1 1 d D U . . .
H3_3 H 0.226633 1.036072 0.812802 0.052 Uiso 1 1 calc R U . . .
C4_3 C 0.2360(3) 0.9904(3) 0.7627(3) 0.044(2) Uani 1 1 d D U . . .
H4_3 H 0.209171 0.975334 0.767274 0.053 Uiso 1 1 calc R U . . .
C5_3 C 0.2650(3) 0.9768(3) 0.7284(3) 0.035(2) Uani 1 1 d D U . . .
H5_3 H 0.257508 0.952631 0.709287 0.042 Uiso 1 1 calc R U . . .
C6_3 C 0.3049(2) 0.9982(3) 0.7217(3) 0.0296(19) Uani 1 1 d D U . . .
C1_4 C 0.3091(3) 1.0237(3) 0.5108(3) 0.035(2) Uani 1 1 d D U . . .
C2_4 C 0.2727(3) 1.0460(3) 0.5265(3) 0.045(2) Uani 1 1 d D U . . .
H2_4 H 0.274833 1.063317 0.553727 0.054 Uiso 1 1 calc R U . . .
C3_4 C 0.2333(3) 1.0436(3) 0.5033(3) 0.049(2) Uani 1 1 d D U . . .
H3_4 H 0.208494 1.058993 0.514668 0.059 Uiso 1 1 calc R U . . .
C4_4 C 0.2299(3) 1.0186(3) 0.4634(3) 0.047(2) Uani 1 1 d D U . . .
H4_4 H 0.203133 1.017493 0.446709 0.056 Uiso 1 1 calc R U . . .
C5_4 C 0.2659(3) 0.9953(3) 0.4485(3) 0.048(2) Uani 1 1 d D U . . .
H5_4 H 0.263512 0.977141 0.421934 0.058 Uiso 1 1 calc R U . . .
C6_4 C 0.3055(3) 0.9981(3) 0.4716(3) 0.043(2) Uani 1 1 d D U . . .
H6_4 H 0.330219 0.982353 0.460469 0.051 Uiso 1 1 calc R U . . .
C1_5 C 0.3861(2) 1.0763(3) 0.5024(3) 0.0334(19) Uani 1 1 d D U . . .
C2_5 C 0.3625(3) 1.0968(3) 0.4676(3) 0.045(2) Uani 1 1 d D U . . .
H2_5 H 0.333815 1.086758 0.460395 0.054 Uiso 1 1 calc R U . . .
C3_5 C 0.3799(3) 1.1315(3) 0.4432(3) 0.045(2) Uani 1 1 d D U . . .
H3_5 H 0.363246 1.145167 0.419523 0.054 Uiso 1 1 calc R U . . .
C4_5 C 0.4216(3) 1.1464(3) 0.4533(3) 0.047(2) Uani 1 1 d D U . . .
H4_5 H 0.433678 1.170477 0.436818 0.056 Uiso 1 1 calc R U . . .
C5_5 C 0.4455(3) 1.1259(3) 0.4877(3) 0.048(2) Uani 1 1 d D U . . .
H5_5 H 0.474403 1.135470 0.494355 0.057 Uiso 1 1 calc R U . . .
C6_5 C 0.4277(3) 1.0915(3) 0.5124(3) 0.045(2) Uani 1 1 d D U . . .
H6_5 H 0.444120 1.078264 0.536534 0.055 Uiso 1 1 calc R U . . .
C1_6 C 0.4212(3) 0.9819(3) 0.4841(3) 0.041(2) Uani 1 1 d D U . . .
H1_6 H 0.426639 1.007723 0.466701 0.049 Uiso 1 1 calc R U . . .
C2_6 C 0.3926(3) 0.9835(3) 0.5213(3) 0.0349(19) Uani 1 1 d D U . . .
C3_6 C 0.3852(3) 0.9454(3) 0.5453(3) 0.040(2) Uani 1 1 d D U . . .
H3_6 H 0.365757 0.945785 0.570916 0.048 Uiso 1 1 calc R U . . .
C4_6 C 0.4054(3) 0.9063(3) 0.5333(3) 0.044(2) Uani 1 1 d D U . . .
H4_6 H 0.399759 0.880407 0.550516 0.053 Uiso 1 1 calc R U . . .
C5_6 C 0.4338(3) 0.9056(3) 0.4960(3) 0.045(2) Uani 1 1 d D U . . .
H5_6 H 0.447609 0.878959 0.487191 0.055 Uiso 1 1 calc R U . . .
C6_6 C 0.4419(3) 0.9435(3) 0.4717(3) 0.051(2) Uani 1 1 d D U . . .
H6_6 H 0.461740 0.943198 0.446456 0.061 Uiso 1 1 calc R U . . .
C1_7 C 0.3153(3) 1.1701(3) 0.7969(3) 0.041(2) Uani 1 1 d D U . . .
H1_7 H 0.313540 1.179869 0.828044 0.050 Uiso 1 1 calc R U . . .
C2_7 C 0.2794(3) 1.1730(3) 0.7682(3) 0.039(2) Uani 1 1 d D U . . .
H2_7 H 0.252891 1.185277 0.779446 0.047 Uiso 1 1 calc R U . . .
C3_7 C 0.2817(3) 1.1583(3) 0.7231(3) 0.037(2) Uani 1 1 d D U . . .
H3_7 H 0.256851 1.160937 0.703436 0.044 Uiso 1 1 calc R U . . .
C4_7 C 0.3199(2) 1.1397(2) 0.7063(3) 0.0287(19) Uani 1 1 d D U . . .
C5_7 C 0.3558(3) 1.1368(3) 0.7348(3) 0.040(2) Uani 1 1 d D U . . .
H5_7 H 0.382091 1.123798 0.723700 0.048 Uiso 1 1 calc R U . . .
C6_7 C 0.3540(3) 1.1527(3) 0.7796(3) 0.045(2) Uani 1 1 d D U . . .
H6_7 H 0.379359 1.151666 0.798641 0.054 Uiso 1 1 calc R U . . .
C1_8 C 0.2044(3) 1.0620(3) 0.6332(3) 0.038(2) Uani 1 1 d D U . . .
H1_8 H 0.191657 1.035179 0.643172 0.046 Uiso 1 1 calc R U . . .
C2_8 C 0.1806(3) 1.0909(3) 0.6058(3) 0.041(2) Uani 1 1 d D U . . .
H2_8 H 0.151639 1.083757 0.596361 0.050 Uiso 1 1 calc R U . . .
C3_8 C 0.1992(3) 1.1299(3) 0.5926(3) 0.042(2) Uani 1 1 d D U . . .
H3_8 H 0.182759 1.150018 0.574582 0.051 Uiso 1 1 calc R U . . .
C4_8 C 0.2416(3) 1.1401(3) 0.6051(3) 0.038(2) Uani 1 1 d D U . . .
H4_8 H 0.254049 1.167133 0.595576 0.046 Uiso 1 1 calc R U . . .
C5_8 C 0.2663(3) 1.1110(3) 0.6317(3) 0.036(2) Uani 1 1 d D U . . .
C6_8 C 0.2467(2) 1.0725(3) 0.6458(3) 0.036(2) Uani 1 1 d D U . . .
H6_8 H 0.262725 1.052755 0.664745 0.043 Uiso 1 1 calc R U . . .
C1_9 C 0.3544(3) 1.2059(3) 0.6370(3) 0.047(2) Uani 1 1 d D U . . .
H1_9 H 0.354576 1.207443 0.669784 0.056 Uiso 1 1 calc R U . . .
C2_9 C 0.3400(2) 1.1677(3) 0.6154(3) 0.038(2) Uani 1 1 d D U . . .
C3_9 C 0.3409(3) 1.1664(3) 0.5671(3) 0.047(2) Uani 1 1 d D U . . .
H3_9 H 0.331122 1.140806 0.551586 0.056 Uiso 1 1 calc R U . . .
C4_9 C 0.3559(3) 1.2017(3) 0.5416(3) 0.049(2) Uani 1 1 d D U . . .
H4_9 H 0.356414 1.200099 0.508789 0.059 Uiso 1 1 calc R U . . .
C5_9 C 0.3699(3) 1.2391(3) 0.5637(3) 0.045(2) Uani 1 1 d D U . . .
H5_9 H 0.380744 1.263077 0.546226 0.054 Uiso 1 1 calc R U . . .
C6_9 C 0.3683(3) 1.2417(3) 0.6115(3) 0.049(3) Uani 1 1 d D U . . .
H6_9 H 0.376816 1.267933 0.626720 0.059 Uiso 1 1 calc R U . . .
C1_10 C 0.5257(3) 1.1201(3) 0.6281(3) 0.040(2) Uani 1 1 d D U . . .
H1_10 H 0.543038 1.096947 0.640190 0.048 Uiso 1 1 calc R U . . .
C2_10 C 0.5452(3) 1.1584(3) 0.6125(3) 0.043(2) Uani 1 1 d D U . . .
H2_10 H 0.576110 1.161320 0.614445 0.052 Uiso 1 1 calc R U . . .
C3_10 C 0.5207(3) 1.1925(3) 0.5941(3) 0.043(2) Uani 1 1 d D U . . .
H3_10 H 0.534615 1.218441 0.583393 0.052 Uiso 1 1 calc R U . . .
C4_10 C 0.4755(3) 1.1878(3) 0.5915(3) 0.046(2) Uani 1 1 d D U . . .
H4_10 H 0.458232 1.210931 0.579161 0.055 Uiso 1 1 calc R U . . .
C5_10 C 0.4555(3) 1.1500(3) 0.6068(3) 0.041(2) Uani 1 1 d D U . . .
H5_10 H 0.424598 1.146991 0.604404 0.049 Uiso 1 1 calc R U . . .
C6_10 C 0.4800(3) 1.1163(2) 0.6257(3) 0.0335(19) Uani 1 1 d D U . . .
C1_11 C 0.4572(3) 1.0785(3) 0.7115(3) 0.033(2) Uani 1 1 d D U . . .
C2_11 C 0.4420(2) 1.0469(3) 0.7420(3) 0.035(2) Uani 1 1 d D U . . .
H2_11 H 0.431002 1.019991 0.730312 0.042 Uiso 1 1 calc R U . . .
C3_11 C 0.4426(3) 1.0539(3) 0.7888(3) 0.037(2) Uani 1 1 d D U . . .
H3_11 H 0.431606 1.031879 0.808927 0.045 Uiso 1 1 calc R U . . .
C4_11 C 0.4587(3) 1.0922(3) 0.8070(3) 0.035(2) Uani 1 1 d D U . . .
H4_11 H 0.459393 1.096540 0.839492 0.042 Uiso 1 1 calc R U . . .
C5_11 C 0.4740(3) 1.1244(3) 0.7776(3) 0.037(2) Uani 1 1 d D U . . .
H5_11 H 0.485298 1.150993 0.789951 0.044 Uiso 1 1 calc R U . . .
C6_11 C 0.4730(3) 1.1180(3) 0.7295(3) 0.038(2) Uani 1 1 d D U . . .
H6_11 H 0.482908 1.140397 0.709229 0.046 Uiso 1 1 calc R U . . .
C1_12 C 0.5511(3) 0.9785(3) 0.6579(3) 0.047(2) Uani 1 1 d D U . . .
H1_12 H 0.575009 0.971952 0.677849 0.056 Uiso 1 1 calc R U . . .
C2_12 C 0.5434(3) 0.9522(3) 0.6192(3) 0.047(2) Uani 1 1 d D U . . .
H2_12 H 0.562094 0.928196 0.612198 0.056 Uiso 1 1 calc R U . . .
C3_12 C 0.5079(3) 0.9619(3) 0.5912(3) 0.037(2) Uani 1 1 d D U . . .
H3_12 H 0.502339 0.944626 0.564532 0.045 Uiso 1 1 calc R U . . .
C4_12 C 0.4805(3) 0.9964(3) 0.6015(3) 0.0326(19) Uani 1 1 d D U . . .
H4_12 H 0.455717 1.001967 0.582475 0.039 Uiso 1 1 calc R U . . .
C5_12 C 0.4884(3) 1.0230(3) 0.6391(3) 0.0318(19) Uani 1 1 d D U . . .
C6_12 C 0.5243(3) 1.0142(3) 0.6677(3) 0.036(2) Uani 1 1 d D U . . .
H6_12 H 0.530277 1.032508 0.693516 0.043 Uiso 1 1 calc R U . . .
C1_13 C 0.1986(3) 0.8584(3) 0.7994(3) 0.040(2) Uani 1 1 d D U . . .
H1_13 H 0.194740 0.854356 0.831710 0.048 Uiso 1 1 calc R U . . .
C2_13 C 0.2364(3) 0.8424(3) 0.7781(3) 0.038(2) Uani 1 1 d D U . . .
C3_13 C 0.2402(3) 0.8485(3) 0.7309(3) 0.051(3) Uani 1 1 d D U . . .
H3_13 H 0.265353 0.837293 0.715593 0.061 Uiso 1 1 calc R U . . .
C4_13 C 0.2087(3) 0.8705(3) 0.7049(3) 0.052(3) Uani 1 1 d D U . . .
H4_13 H 0.212825 0.874763 0.672683 0.062 Uiso 1 1 calc R U . . .
C5_13 C 0.1713(3) 0.8861(3) 0.7267(3) 0.052(3) Uani 1 1 d D U . . .
H5_13 H 0.149148 0.900693 0.709448 0.062 Uiso 1 1 calc R U . . .
C6_13 C 0.1667(3) 0.8800(3) 0.7744(3) 0.043(2) Uani 1 1 d D U . . .
H6_13 H 0.141348 0.890846 0.789659 0.051 Uiso 1 1 calc R U . . .
C1_14 C 0.3442(3) 0.9310(3) 0.8897(3) 0.044(2) Uani 1 1 d D U . . .
H1_14 H 0.358633 0.954272 0.905299 0.053 Uiso 1 1 calc R U . . .
C2_14 C 0.3124(3) 0.9400(3) 0.8568(3) 0.040(2) Uani 1 1 d D U . . .
H2_14 H 0.304485 0.969461 0.850285 0.048 Uiso 1 1 calc R U . . .
C3_14 C 0.2918(3) 0.9055(2) 0.8332(3) 0.036(2) Uani 1 1 d D U . . .
H3_14 H 0.270449 0.911633 0.810264 0.044 Uiso 1 1 calc R U . . .
C4_14 C 0.3026(3) 0.8625(3) 0.8434(3) 0.034(2) Uani 1 1 d D U . . .
C5_14 C 0.3339(3) 0.8539(3) 0.8768(3) 0.044(2) Uani 1 1 d D U . . .
H5_14 H 0.340962 0.824360 0.884011 0.052 Uiso 1 1 calc R U . . .
C6_14 C 0.3551(3) 0.8872(3) 0.8998(3) 0.048(2) Uani 1 1 d D U . . .
H6_14 H 0.376795 0.880727 0.922343 0.058 Uiso 1 1 calc R U . . .
C1_15 C 0.3155(4) 0.7596(3) 0.7496(3) 0.080(4) Uani 1 1 d D U . . .
H1_15 H 0.291905 0.740499 0.757114 0.096 Uiso 1 1 calc R U . . .
C2_15 C 0.3457(3) 0.7469(3) 0.7167(3) 0.095(5) Uani 1 1 d D U . . .
H2_15 H 0.342458 0.719290 0.701886 0.114 Uiso 1 1 calc R U . . .
C3_15 C 0.3805(3) 0.7736(3) 0.7051(3) 0.056(3) Uani 1 1 d D U . . .
H3_15 H 0.401156 0.764685 0.682319 0.067 Uiso 1 1 calc R U . . .
C4_15 C 0.3848(3) 0.8134(3) 0.7269(3) 0.055(3) Uani 1 1 d D U . . .
H4_15 H 0.408672 0.832065 0.719541 0.066 Uiso 1 1 calc R U . . .
C5_15 C 0.3542(3) 0.8263(3) 0.7599(3) 0.047(2) Uani 1 1 d D U . . .
H5_15 H 0.357473 0.853932 0.774610 0.056 Uiso 1 1 calc R U . . .
C6_15 C 0.3189(3) 0.7996(3) 0.7720(3) 0.033(2) Uani 1 1 d D U . . .
C1_16 C 0.2688(3) 0.6069(3) 1.0130(3) 0.044(2) Uani 1 1 d D U . . .
H1_16 H 0.259078 0.583540 1.032096 0.053 Uiso 1 1 calc R U . . .
C2_16 C 0.2553(3) 0.6103(3) 0.9675(3) 0.042(2) Uani 1 1 d D U . . .
H2_16 H 0.236175 0.588854 0.955027 0.051 Uiso 1 1 calc R U . . .
C3_16 C 0.2694(3) 0.6445(3) 0.9401(3) 0.035(2) Uani 1 1 d D U . . .
H3_16 H 0.259625 0.646200 0.908973 0.042 Uiso 1 1 calc R U . . .
C4_16 C 0.2973(3) 0.6764(3) 0.9568(3) 0.036(2) Uani 1 1 d D U . . .
C5_16 C 0.3108(3) 0.6735(3) 1.0027(3) 0.044(2) Uani 1 1 d D U . . .
H5_16 H 0.329508 0.695371 1.015311 0.052 Uiso 1 1 calc R U . . .
C6_16 C 0.2972(3) 0.6390(3) 1.0299(3) 0.051(3) Uani 1 1 d D U . . .
H6_16 H 0.307301 0.636994 1.060873 0.061 Uiso 1 1 calc R U . . .
C1_17 C 0.4083(3) 0.6993(3) 0.8207(3) 0.060(3) Uani 1 1 d D U . . .
H1_17 H 0.415859 0.711526 0.791561 0.072 Uiso 1 1 calc R U . . .
C2_17 C 0.4319(3) 0.6653(3) 0.8388(3) 0.053(2) Uani 1 1 d D U . . .
H2_17 H 0.456242 0.654258 0.821930 0.064 Uiso 1 1 calc R U . . .
C3_17 C 0.4215(3) 0.6463(3) 0.8811(3) 0.052(2) Uani 1 1 d D U . . .
H3_17 H 0.438290 0.622599 0.892866 0.063 Uiso 1 1 calc R U . . .
C4_17 C 0.3861(3) 0.6628(3) 0.9057(3) 0.048(2) Uani 1 1 d D U . . .
H4_17 H 0.378651 0.650493 0.934846 0.058 Uiso 1 1 calc R U . . .
C5_17 C 0.3613(3) 0.6975(3) 0.8877(3) 0.038(2) Uani 1 1 d D U . . .
C6_17 C 0.3727(3) 0.7156(3) 0.8457(3) 0.050(2) Uani 1 1 d D U . . .
H6_17 H 0.356190 0.739405 0.833749 0.060 Uiso 1 1 calc R U . . .
C1_18 C 0.3981(3) 0.8060(3) 0.9837(3) 0.039(2) Uani 1 1 d D U . . .
H1_18 H 0.428432 0.812895 0.983334 0.047 Uiso 1 1 calc R U . . .
C2_18 C 0.3698(3) 0.8294(3) 1.0121(3) 0.047(2) Uani 1 1 d D U . . .
H2_18 H 0.380566 0.852604 1.030766 0.056 Uiso 1 1 calc R U . . .
C3_18 C 0.3255(3) 0.8184(3) 1.0128(3) 0.049(2) Uani 1 1 d D U . . .
H3_18 H 0.306109 0.833665 1.032824 0.059 Uiso 1 1 calc R U . . .
C4_18 C 0.3097(3) 0.7853(3) 0.9845(3) 0.046(2) Uani 1 1 d D U . . .
H4_18 H 0.279274 0.778583 0.984773 0.055 Uiso 1 1 calc R U . . .
C5_18 C 0.3376(3) 0.7618(3) 0.9559(3) 0.038(2) Uani 1 1 d D U . . .
C6_18 C 0.3819(3) 0.7722(3) 0.9557(3) 0.041(2) Uani 1 1 d D U . . .
H6_18 H 0.401429 0.756305 0.936407 0.050 Uiso 1 1 calc R U . . .
C1_19 C 0.1071(3) 1.1433(4) 0.2631(4) 0.075(3) Uani 1 1 d D U . . .
H1_19 H 0.097808 1.161785 0.287626 0.090 Uiso 1 1 calc R U . . .
C2_19 C 0.0919(3) 1.1508(3) 0.2188(4) 0.070(3) Uani 1 1 d D U . . .
H2_19 H 0.072324 1.174393 0.212719 0.084 Uiso 1 1 calc R U . . .
C3_19 C 0.1054(3) 1.1237(3) 0.1838(4) 0.068(3) Uani 1 1 d D U . . .
H3_19 H 0.095875 1.129155 0.153068 0.082 Uiso 1 1 calc R U . . .
C4_19 C 0.1328(4) 1.0886(4) 0.1925(4) 0.071(3) Uani 1 1 d D U . . .
H4_19 H 0.140896 1.069443 0.168073 0.085 Uiso 1 1 calc R U . . .
C5_19 C 0.1485(3) 1.0812(3) 0.2366(3) 0.069(3) Uani 1 1 d D U . . .
H5_19 H 0.167758 1.057415 0.242650 0.083 Uiso 1 1 calc R U . . .
C6_19 C 0.1357(4) 1.1092(4) 0.2721(3) 0.068(3) Uani 1 1 d D U . . .
C1_20 C 0.2032(3) 1.0237(4) 0.3312(4) 0.083(4) Uani 1 1 d D U . . .
H1_20 H 0.226800 1.037840 0.315887 0.099 Uiso 1 1 calc R U . . .
C2_20 C 0.2053(4) 0.9795(4) 0.3405(3) 0.087(4) Uani 1 1 d D U . . .
H2_20 H 0.230423 0.963105 0.331831 0.104 Uiso 1 1 calc R U . . .
C3_20 C 0.1705(3) 0.9591(4) 0.3625(3) 0.070(3) Uani 1 1 d D U . . .
H3_20 H 0.171755 0.928620 0.368937 0.084 Uiso 1 1 calc R U . . .
C4_20 C 0.1342(3) 0.9828(3) 0.3752(4) 0.065(3) Uani 1 1 d D U . . .
H4_20 H 0.110675 0.968594 0.390598 0.078 Uiso 1 1 calc R U . . .
C5_20 C 0.1313(3) 1.0271(3) 0.3657(3) 0.065(3) Uani 1 1 d D U . . .
H5_20 H 0.105762 1.043184 0.373823 0.078 Uiso 1 1 calc R U . . .
C6_20 C 0.1662(3) 1.0478(3) 0.3444(4) 0.067(3) Uani 1 1 d D U . . .
C1_21 C 0.2648(9) 1.1840(10) 0.3558(8) 0.162(16) Uiso 0.528(18) 1 d D U P A 1
H1_21 H 0.276353 1.197578 0.382789 0.195 Uiso 0.528(18) 1 calc R U P A 1
C2_21 C 0.2273(8) 1.1582(8) 0.3582(7) 0.129(12) Uiso 0.528(18) 1 d D U P A 1
H2_21 H 0.213083 1.154083 0.387072 0.155 Uiso 0.528(18) 1 calc R U P A 1
C3_21 C 0.2102(6) 1.1382(7) 0.3190(7) 0.055(6) Uiso 0.528(18) 1 d D U P A 1
C4_21 C 0.2319(6) 1.1430(6) 0.2774(6) 0.048(6) Uiso 0.528(18) 1 d D U P A 1
H4_21 H 0.221690 1.127655 0.250869 0.058 Uiso 0.528(18) 1 calc R U P A 1
C5_21 C 0.2686(5) 1.1699(6) 0.2738(6) 0.048(6) Uiso 0.528(18) 1 d D U P A 1
H5_21 H 0.282086 1.174659 0.244614 0.058 Uiso 0.528(18) 1 calc R U P A 1
C6_21 C 0.2851(8) 1.1896(8) 0.3131(8) 0.115(11) Uiso 0.528(18) 1 d D U P A 1
H6_21 H 0.310675 1.207256 0.310889 0.138 Uiso 0.528(18) 1 calc R U P A 1
C1_22 C 0.2702(11) 1.1707(11) 0.3082(10) 0.163(16) Uiso 0.472(18) 1 d D U P A 2
H1_22 H 0.285766 1.185617 0.284493 0.196 Uiso 0.472(18) 1 calc R U P A 2
C2_22 C 0.2326(10) 1.1463(10) 0.2977(10) 0.136(14) Uiso 0.472(18) 1 d D U P A 2
H2_22 H 0.220567 1.145643 0.267433 0.164 Uiso 0.472(18) 1 calc R U P A 2
C3_22 C 0.2141(8) 1.1233(9) 0.3340(10) 0.087(10) Uiso 0.472(18) 1 d D U P A 2
C4_22 C 0.2319(8) 1.1236(8) 0.3779(9) 0.090(10) Uiso 0.472(18) 1 d D U P A 2
H4_22 H 0.217847 1.106952 0.401377 0.108 Uiso 0.472(18) 1 calc R U P A 2
C5_22 C 0.2691(9) 1.1471(10) 0.3892(8) 0.127(13) Uiso 0.472(18) 1 d D U P A 2
H5_22 H 0.282740 1.145623 0.418673 0.152 Uiso 0.472(18) 1 calc R U P A 2
C6_22 C 0.2844(8) 1.1727(9) 0.3538(10) 0.086(10) Uiso 0.472(18) 1 d D U P A 2
H6_22 H 0.306477 1.193542 0.360981 0.104 Uiso 0.472(18) 1 calc R U 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 I4 3.0814(6) . ?
Bi1 I4 3.0815(6) 5_677 ?
Bi1 I2 3.0810(6) . ?
Bi1 I2 3.0810(6) 5_677 ?
Bi1 I1 3.0685(5) 5_677 ?
Bi1 I1 3.0685(5) . ?
Bi2 I4 3.4262(6) . ?
Bi2 I3 2.8976(7) . ?
Bi2 I7 3.2561(7) . ?
Bi2 I1 3.2257(7) . ?
Bi2 I9 3.0137(7) . ?
Bi2 I5 2.8576(6) . ?
Bi3 I4 3.3822(7) . ?
Bi3 I7 3.3003(6) . ?
Bi3 I2 3.1806(7) . ?
Bi3 I6 2.9019(7) . ?
Bi3 I10 3.0095(7) . ?
Bi3 I8 2.8950(7) . ?
Bi4 I7 3.2701(7) . ?
Bi4 I9 3.3732(7) . ?
Bi4 I10 3.3160(7) . ?
Bi4 I13 2.9276(7) . ?
Bi4 I12 2.9231(7) . ?
Bi4 I11 2.8929(7) . ?
Ag1 P4 2.603(2) . ?
Ag1 P5 2.623(2) . ?
Ag1 P2 2.592(2) . ?
Ag1 P3 2.638(2) . ?
Ag2 P6 2.636(2) . ?
Ag2 P6 2.636(2) 2_565 ?
Ag2 P7 2.622(3) 2_565 ?
Ag2 P7 2.622(3) . ?
P4 C6_10 1.829(8) . ?
P4 C1_11 1.814(8) . ?
P4 C5_12 1.833(8) . ?
P5 C6_1 1.828(8) . ?
P5 C6_2 1.837(8) . ?
P5 C6_3 1.830(8) . ?
P6 C2_13 1.810(8) . ?
P6 C4_14 1.841(8) . ?
P6 C6_15 1.819(8) . ?
P2 C4_7 1.825(8) . ?
P2 C5_8 1.822(8) . ?
P2 C2_9 1.808(8) . ?
P3 C1_4 1.840(8) . ?
P3 C1_5 1.848(8) . ?
P3 C2_6 1.836(8) . ?
P7 C4_16 1.823(8) . ?
P7 C5_17 1.840(8) . ?
P7 C5_18 1.823(8) . ?
P1 H1A 1.0000 . ?
P1 H1B 1.0000 . ?
P1 C6_19 1.779(10) . ?
P1 C6_20 1.790(11) . ?
P1 C3_21 1.846(18) . ?
P1 C3_22 1.74(2) . ?
C1_1 H1_1 0.9500 . ?
C1_1 C2_1 1.408(9) . ?
C1_1 C6_1 1.376(9) . ?
C2_1 H2_1 0.9500 . ?
C2_1 C3_1 1.367(9) . ?
C3_1 H3_1 0.9500 . ?
C3_1 C4_1 1.380(9) . ?
C4_1 H4_1 0.9500 . ?
C4_1 C5_1 1.394(9) . ?
C5_1 H5_1 0.9500 . ?
C5_1 C6_1 1.384(9) . ?
C1_2 H1_2 0.9500 . ?
C1_2 C2_2 1.379(9) . ?
C1_2 C6_2 1.387(8) . ?
C2_2 H2_2 0.9500 . ?
C2_2 C3_2 1.388(9) . ?
C3_2 H3_2 0.9500 . ?
C3_2 C4_2 1.396(9) . ?
C4_2 H4_2 0.9500 . ?
C4_2 C5_2 1.378(9) . ?
C5_2 H5_2 0.9500 . ?
C5_2 C6_2 1.397(8) . ?
C1_3 H1_3 0.9500 . ?
C1_3 C2_3 1.385(9) . ?
C1_3 C6_3 1.394(8) . ?
C2_3 H2_3 0.9500 . ?
C2_3 C3_3 1.385(9) . ?
C3_3 H3_3 0.9500 . ?
C3_3 C4_3 1.386(9) . ?
C4_3 H4_3 0.9500 . ?
C4_3 C5_3 1.392(9) . ?
C5_3 H5_3 0.9500 . ?
C5_3 C6_3 1.394(8) . ?
C1_4 C2_4 1.379(9) . ?
C1_4 C6_4 1.383(8) . ?
C2_4 H2_4 0.9500 . ?
C2_4 C3_4 1.379(9) . ?
C3_4 H3_4 0.9500 . ?
C3_4 C4_4 1.387(9) . ?
C4_4 H4_4 0.9500 . ?
C4_4 C5_4 1.378(9) . ?
C5_4 H5_4 0.9500 . ?
C5_4 C6_4 1.383(9) . ?
C6_4 H6_4 0.9500 . ?
C1_5 C2_5 1.390(9) . ?
C1_5 C6_5 1.380(9) . ?
C2_5 H2_5 0.9500 . ?
C2_5 C3_5 1.378(9) . ?
C3_5 H3_5 0.9500 . ?
C3_5 C4_5 1.382(9) . ?
C4_5 H4_5 0.9500 . ?
C4_5 C5_5 1.384(9) . ?
C5_5 H5_5 0.9500 . ?
C5_5 C6_5 1.380(9) . ?
C6_5 H6_5 0.9500 . ?
C1_6 H1_6 0.9500 . ?
C1_6 C2_6 1.387(9) . ?
C1_6 C6_6 1.377(9) . ?
C2_6 C3_6 1.375(9) . ?
C3_6 H3_6 0.9500 . ?
C3_6 C4_6 1.383(9) . ?
C4_6 H4_6 0.9500 . ?
C4_6 C5_6 1.385(9) . ?
C5_6 H5_6 0.9500 . ?
C5_6 C6_6 1.376(9) . ?
C6_6 H6_6 0.9500 . ?
C1_7 H1_7 0.9500 . ?
C1_7 C2_7 1.377(9) . ?
C1_7 C6_7 1.389(9) . ?
C2_7 H2_7 0.9500 . ?
C2_7 C3_7 1.382(8) . ?
C3_7 H3_7 0.9500 . ?
C3_7 C4_7 1.384(8) . ?
C4_7 C5_7 1.376(8) . ?
C5_7 H5_7 0.9500 . ?
C5_7 C6_7 1.385(8) . ?
C6_7 H6_7 0.9500 . ?
C1_8 H1_8 0.9500 . ?
C1_8 C2_8 1.392(9) . ?
C1_8 C6_8 1.378(8) . ?
C2_8 H2_8 0.9500 . ?
C2_8 C3_8 1.372(9) . ?
C3_8 H3_8 0.9500 . ?
C3_8 C4_8 1.377(9) . ?
C4_8 H4_8 0.9500 . ?
C4_8 C5_8 1.395(8) . ?
C5_8 C6_8 1.380(9) . ?
C6_8 H6_8 0.9500 . ?
C1_9 H1_9 0.9500 . ?
C1_9 C2_9 1.392(9) . ?
C1_9 C6_9 1.385(9) . ?
C2_9 C3_9 1.398(9) . ?
C3_9 H3_9 0.9500 . ?
C3_9 C4_9 1.383(9) . ?
C4_9 H4_9 0.9500 . ?
C4_9 C5_9 1.377(9) . ?
C5_9 H5_9 0.9500 . ?
C5_9 C6_9 1.385(9) . ?
C6_9 H6_9 0.9500 . ?
C1_10 H1_10 0.9500 . ?
C1_10 C2_10 1.385(9) . ?
C1_10 C6_10 1.401(9) . ?
C2_10 H2_10 0.9500 . ?
C2_10 C3_10 1.387(9) . ?
C3_10 H3_10 0.9500 . ?
C3_10 C4_10 1.389(9) . ?
C4_10 H4_10 0.9500 . ?
C4_10 C5_10 1.380(9) . ?
C5_10 H5_10 0.9500 . ?
C5_10 C6_10 1.383(9) . ?
C1_11 C2_11 1.386(9) . ?
C1_11 C6_11 1.398(9) . ?
C2_11 H2_11 0.9500 . ?
C2_11 C3_11 1.368(8) . ?
C3_11 H3_11 0.9500 . ?
C3_11 C4_11 1.376(9) . ?
C4_11 H4_11 0.9500 . ?
C4_11 C5_11 1.379(8) . ?
C5_11 H5_11 0.9500 . ?
C5_11 C6_11 1.408(8) . ?
C6_11 H6_11 0.9500 . ?
C1_12 H1_12 0.9500 . ?
C1_12 C2_12 1.400(9) . ?
C1_12 C6_12 1.393(9) . ?
C2_12 H2_12 0.9500 . ?
C2_12 C3_12 1.386(9) . ?
C3_12 H3_12 0.9500 . ?
C3_12 C4_12 1.377(8) . ?
C4_12 H4_12 0.9500 . ?
C4_12 C5_12 1.378(8) . ?
C5_12 C6_12 1.397(8) . ?
C6_12 H6_12 0.9500 . ?
C1_13 H1_13 0.9500 . ?
C1_13 C2_13 1.395(9) . ?
C1_13 C6_13 1.381(9) . ?
C2_13 C3_13 1.383(9) . ?
C3_13 H3_13 0.9500 . ?
C3_13 C4_13 1.391(9) . ?
C4_13 H4_13 0.9500 . ?
C4_13 C5_13 1.389(9) . ?
C5_13 H5_13 0.9500 . ?
C5_13 C6_13 1.399(9) . ?
C6_13 H6_13 0.9500 . ?
C1_14 H1_14 0.9500 . ?
C1_14 C2_14 1.387(9) . ?
C1_14 C6_14 1.407(9) . ?
C2_14 H2_14 0.9500 . ?
C2_14 C3_14 1.403(9) . ?
C3_14 H3_14 0.9500 . ?
C3_14 C4_14 1.384(8) . ?
C4_14 C5_14 1.385(8) . ?
C5_14 H5_14 0.9500 . ?
C5_14 C6_14 1.376(9) . ?
C6_14 H6_14 0.9500 . ?
C1_15 H1_15 0.9500 . ?
C1_15 C2_15 1.380(9) . ?
C1_15 C6_15 1.386(9) . ?
C2_15 H2_15 0.9500 . ?
C2_15 C3_15 1.383(9) . ?
C3_15 H3_15 0.9500 . ?
C3_15 C4_15 1.374(9) . ?
C4_15 H4_15 0.9500 . ?
C4_15 C5_15 1.392(9) . ?
C5_15 H5_15 0.9500 . ?
C5_15 C6_15 1.394(9) . ?
C1_16 H1_16 0.9500 . ?
C1_16 C2_16 1.382(9) . ?
C1_16 C6_16 1.394(9) . ?
C2_16 H2_16 0.9500 . ?
C2_16 C3_16 1.380(9) . ?
C3_16 H3_16 0.9500 . ?
C3_16 C4_16 1.381(9) . ?
C4_16 C5_16 1.394(8) . ?
C5_16 H5_16 0.9500 . ?
C5_16 C6_16 1.380(9) . ?
C6_16 H6_16 0.9500 . ?
C1_17 H1_17 0.9500 . ?
C1_17 C2_17 1.368(10) . ?
C1_17 C6_17 1.397(9) . ?
C2_17 H2_17 0.9500 . ?
C2_17 C3_17 1.389(9) . ?
C3_17 H3_17 0.9500 . ?
C3_17 C4_17 1.389(9) . ?
C4_17 H4_17 0.9500 . ?
C4_17 C5_17 1.401(9) . ?
C5_17 C6_17 1.379(9) . ?
C6_17 H6_17 0.9500 . ?
C1_18 H1_18 0.9500 . ?
C1_18 C2_18 1.387(9) . ?
C1_18 C6_18 1.401(9) . ?
C2_18 H2_18 0.9500 . ?
C2_18 C3_18 1.392(9) . ?
C3_18 H3_18 0.9500 . ?
C3_18 C4_18 1.388(9) . ?
C4_18 H4_18 0.9500 . ?
C4_18 C5_18 1.389(9) . ?
C5_18 C6_18 1.388(9) . ?
C6_18 H6_18 0.9500 . ?
C1_19 H1_19 0.9500 . ?
C1_19 C2_19 1.381(10) . ?
C1_19 C6_19 1.384(10) . ?
C2_19 H2_19 0.9500 . ?
C2_19 C3_19 1.373(10) . ?
C3_19 H3_19 0.9500 . ?
C3_19 C4_19 1.382(10) . ?
C4_19 H4_19 0.9500 . ?
C4_19 C5_19 1.382(10) . ?
C5_19 H5_19 0.9500 . ?
C5_19 C6_19 1.390(10) . ?
C1_20 H1_20 0.9500 . ?
C1_20 C2_20 1.376(11) . ?
C1_20 C6_20 1.400(10) . ?
C2_20 H2_20 0.9500 . ?
C2_20 C3_20 1.387(10) . ?
C3_20 H3_20 0.9500 . ?
C3_20 C4_20 1.373(10) . ?
C4_20 H4_20 0.9500 . ?
C4_20 C5_20 1.382(10) . ?
C5_20 H5_20 0.9500 . ?
C5_20 C6_20 1.383(10) . ?
C1_21 H1_21 0.9500 . ?
C1_21 C2_21 1.394(13) . ?
C1_21 C6_21 1.394(13) . ?
C2_21 H2_21 0.9500 . ?
C2_21 C3_21 1.387(13) . ?
C3_21 C4_21 1.382(12) . ?
C4_21 H4_21 0.9500 . ?
C4_21 C5_21 1.392(12) . ?
C5_21 H5_21 0.9500 . ?
C5_21 C6_21 1.382(13) . ?
C6_21 H6_21 0.9500 . ?
C1_22 H1_22 0.9500 . ?
C1_22 C2_22 1.399(14) . ?
C1_22 C6_22 1.390(13) . ?
C2_22 H2_22 0.9500 . ?
C2_22 C3_22 1.384(13) . ?
C3_22 C4_22 1.381(13) . ?
C4_22 H4_22 0.9500 . ?
C4_22 C5_22 1.382(13) . ?
C5_22 H5_22 0.9500 . ?
C5_22 C6_22 1.371(13) . ?
C6_22 H6_22 0.9500 . ?

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 I4 180.0 . 5_677 ?
I2 Bi1 I4 92.081(15) . . ?
I2 Bi1 I4 87.918(15) 5_677 . ?
I2 Bi1 I4 87.918(15) . 5_677 ?
I2 Bi1 I4 92.083(15) 5_677 5_677 ?
I2 Bi1 I2 180.0 . 5_677 ?
I1 Bi1 I4 88.963(15) 5_677 . ?
I1 Bi1 I4 91.038(15) 5_677 5_677 ?
I1 Bi1 I4 91.039(15) . . ?
I1 Bi1 I4 88.960(15) . 5_677 ?
I1 Bi1 I2 90.366(16) 5_677 5_677 ?
I1 Bi1 I2 89.635(16) . 5_677 ?
I1 Bi1 I2 90.367(16) . . ?
I1 Bi1 I2 89.633(16) 5_677 . ?
I1 Bi1 I1 180.0 5_677 . ?
I3 Bi2 I4 91.055(17) . . ?
I3 Bi2 I7 173.280(19) . . ?
I3 Bi2 I1 96.191(18) . . ?
I3 Bi2 I9 93.416(19) . . ?
I7 Bi2 I4 82.233(15) . . ?
I1 Bi2 I4 82.487(15) . . ?
I1 Bi2 I7 82.660(17) . . ?
I9 Bi2 I4 86.172(16) . . ?
I9 Bi2 I7 86.492(17) . . ?
I9 Bi2 I1 165.245(19) . . ?
I5 Bi2 I4 169.47(2) . . ?
I5 Bi2 I3 99.00(2) . . ?
I5 Bi2 I7 87.684(19) . . ?
I5 Bi2 I1 93.271(19) . . ?
I5 Bi2 I9 96.26(2) . . ?
I7 Bi3 I4 82.263(15) . . ?
I2 Bi3 I4 84.991(16) . . ?
I2 Bi3 I7 89.536(17) . . ?
I6 Bi3 I4 93.186(18) . . ?
I6 Bi3 I7 174.95(2) . . ?
I6 Bi3 I2 92.260(19) . . ?
I6 Bi3 I10 90.709(19) . . ?
I10 Bi3 I4 90.251(18) . . ?
I10 Bi3 I7 87.133(17) . . ?
I10 Bi3 I2 174.52(2) . . ?
I8 Bi3 I4 165.41(2) . . ?
I8 Bi3 I7 85.255(18) . . ?
I8 Bi3 I2 87.397(19) . . ?
I8 Bi3 I6 99.54(2) . . ?
I8 Bi3 I10 96.65(2) . . ?
I7 Bi4 I9 80.640(15) . . ?
I7 Bi4 I10 82.758(16) . . ?
I10 Bi4 I9 87.105(17) . . ?
I13 Bi4 I7 168.25(2) . . ?
I13 Bi4 I9 92.957(18) . . ?
I13 Bi4 I10 87.107(19) . . ?
I12 Bi4 I7 87.028(19) . . ?
I12 Bi4 I9 167.66(2) . . ?
I12 Bi4 I10 91.012(19) . . ?
I12 Bi4 I13 99.13(2) . . ?
I11 Bi4 I7 94.76(2) . . ?
I11 Bi4 I9 88.89(2) . . ?
I11 Bi4 I10 175.58(2) . . ?
I11 Bi4 I13 94.96(2) . . ?
I11 Bi4 I12 92.51(2) . . ?
Bi1 I4 Bi2 90.921(15) . . ?
Bi1 I4 Bi3 89.539(15) . . ?
Bi3 I4 Bi2 95.269(16) . . ?
Bi2 I7 Bi3 100.216(17) . . ?
Bi2 I7 Bi4 94.644(17) . . ?
Bi4 I7 Bi3 92.482(17) . . ?
Bi1 I2 Bi3 93.386(17) . . ?
Bi1 I1 Bi2 95.078(16) . . ?
Bi2 I9 Bi4 97.230(18) . . ?
Bi3 I10 Bi4 97.101(18) . . ?
P4 Ag1 P5 108.83(7) . . ?
P4 Ag1 P3 111.99(7) . . ?
P5 Ag1 P3 109.19(7) . . ?
P2 Ag1 P4 107.40(7) . . ?
P2 Ag1 P5 110.31(7) . . ?
P2 Ag1 P3 109.11(8) . . ?
P6 Ag2 P6 110.59(10) 2_565 . ?
P7 Ag2 P6 110.89(8) 2_565 2_565 ?
P7 Ag2 P6 107.61(8) . 2_565 ?
P7 Ag2 P6 110.90(8) . . ?
P7 Ag2 P6 107.62(8) 2_565 . ?
P7 Ag2 P7 109.24(11) 2_565 . ?
C6_10 P4 Ag1 121.8(3) . . ?
C6_10 P4 C5_12 104.0(4) . . ?
C1_11 P4 Ag1 111.8(3) . . ?
C1_11 P4 C6_10 101.7(4) . . ?
C1_11 P4 C5_12 103.1(4) . . ?
C5_12 P4 Ag1 112.4(3) . . ?
C6_1 P5 Ag1 114.0(3) . . ?
C6_1 P5 C6_2 104.1(4) . . ?
C6_1 P5 C6_3 102.8(4) . . ?
C6_2 P5 Ag1 117.8(3) . . ?
C6_3 P5 Ag1 113.1(3) . . ?
C6_3 P5 C6_2 103.5(4) . . ?
C2_13 P6 Ag2 116.7(3) . . ?
C2_13 P6 C4_14 101.8(4) . . ?
C2_13 P6 C6_15 103.2(4) . . ?
C4_14 P6 Ag2 117.1(3) . . ?
C6_15 P6 Ag2 113.2(3) . . ?
C6_15 P6 C4_14 103.0(4) . . ?
C4_7 P2 Ag1 120.7(3) . . ?
C5_8 P2 Ag1 111.4(3) . . ?
C5_8 P2 C4_7 102.6(4) . . ?
C2_9 P2 Ag1 113.3(3) . . ?
C2_9 P2 C4_7 102.4(4) . . ?
C2_9 P2 C5_8 104.8(4) . . ?
C1_4 P3 Ag1 123.2(3) . . ?
C1_4 P3 C1_5 101.5(4) . . ?
C1_5 P3 Ag1 111.6(3) . . ?
C2_6 P3 Ag1 113.4(3) . . ?
C2_6 P3 C1_4 101.4(4) . . ?
C2_6 P3 C1_5 103.2(4) . . ?
C4_16 P7 Ag2 114.1(3) . . ?
C4_16 P7 C5_17 103.0(4) . . ?
C4_16 P7 C5_18 104.4(4) . . ?
C5_17 P7 Ag2 116.2(3) . . ?
C5_18 P7 Ag2 114.2(3) . . ?
C5_18 P7 C5_17 103.4(4) . . ?
C6_19 P1 H1A 107.7 . . ?
C6_19 P1 H1B 107.9 . . ?
C6_19 P1 C6_20 112.0(5) . . ?
C6_19 P1 C3_21 100.7(8) . . ?
C6_20 P1 H1A 107.7 . . ?
C6_20 P1 H1B 107.9 . . ?
C6_20 P1 C3_21 120.4(8) . . ?
C3_21 P1 H1A 107.7 . . ?
C3_22 P1 H1B 107.9 . . ?
C3_22 P1 C6_19 118.4(11) . . ?
C3_22 P1 C6_20 102.2(11) . . ?
C2_1 C1_1 H1_1 119.7 . . ?
C6_1 C1_1 H1_1 119.7 . . ?
C6_1 C1_1 C2_1 120.6(8) . . ?
C1_1 C2_1 H2_1 120.2 . . ?
C3_1 C2_1 C1_1 119.5(8) . . ?
C3_1 C2_1 H2_1 120.2 . . ?
C2_1 C3_1 H3_1 119.6 . . ?
C2_1 C3_1 C4_1 120.7(8) . . ?
C4_1 C3_1 H3_1 119.6 . . ?
C3_1 C4_1 H4_1 120.3 . . ?
C3_1 C4_1 C5_1 119.3(8) . . ?
C5_1 C4_1 H4_1 120.3 . . ?
C4_1 C5_1 H5_1 119.5 . . ?
C6_1 C5_1 C4_1 121.0(8) . . ?
C6_1 C5_1 H5_1 119.5 . . ?
C1_1 C6_1 P5 123.7(6) . . ?
C1_1 C6_1 C5_1 118.9(7) . . ?
C5_1 C6_1 P5 117.4(6) . . ?
C2_2 C1_2 H1_2 119.3 . . ?
C2_2 C1_2 C6_2 121.4(8) . . ?
C6_2 C1_2 H1_2 119.3 . . ?
C1_2 C2_2 H2_2 120.4 . . ?
C1_2 C2_2 C3_2 119.2(8) . . ?
C3_2 C2_2 H2_2 120.4 . . ?
C2_2 C3_2 H3_2 120.0 . . ?
C2_2 C3_2 C4_2 120.1(8) . . ?
C4_2 C3_2 H3_2 120.0 . . ?
C3_2 C4_2 H4_2 119.9 . . ?
C5_2 C4_2 C3_2 120.3(8) . . ?
C5_2 C4_2 H4_2 119.9 . . ?
C4_2 C5_2 H5_2 120.0 . . ?
C4_2 C5_2 C6_2 119.9(7) . . ?
C6_2 C5_2 H5_2 120.0 . . ?
C1_2 C6_2 P5 123.1(6) . . ?
C1_2 C6_2 C5_2 119.1(7) . . ?
C5_2 C6_2 P5 117.5(6) . . ?
C2_3 C1_3 H1_3 119.3 . . ?
C2_3 C1_3 C6_3 121.3(8) . . ?
C6_3 C1_3 H1_3 119.3 . . ?
C1_3 C2_3 H2_3 120.3 . . ?
C3_3 C2_3 C1_3 119.4(8) . . ?
C3_3 C2_3 H2_3 120.3 . . ?
C2_3 C3_3 H3_3 119.7 . . ?
C2_3 C3_3 C4_3 120.6(8) . . ?
C4_3 C3_3 H3_3 119.7 . . ?
C3_3 C4_3 H4_3 120.3 . . ?
C3_3 C4_3 C5_3 119.5(8) . . ?
C5_3 C4_3 H4_3 120.3 . . ?
C4_3 C5_3 H5_3 119.5 . . ?
C4_3 C5_3 C6_3 120.9(8) . . ?
C6_3 C5_3 H5_3 119.5 . . ?
C1_3 C6_3 P5 117.8(6) . . ?
C5_3 C6_3 P5 123.9(6) . . ?
C5_3 C6_3 C1_3 118.2(7) . . ?
C2_4 C1_4 P3 119.3(6) . . ?
C2_4 C1_4 C6_4 119.1(8) . . ?
C6_4 C1_4 P3 121.3(6) . . ?
C1_4 C2_4 H2_4 119.5 . . ?
C3_4 C2_4 C1_4 120.9(8) . . ?
C3_4 C2_4 H2_4 119.5 . . ?
C2_4 C3_4 H3_4 120.0 . . ?
C2_4 C3_4 C4_4 120.0(8) . . ?
C4_4 C3_4 H3_4 120.0 . . ?
C3_4 C4_4 H4_4 120.5 . . ?
C5_4 C4_4 C3_4 119.0(8) . . ?
C5_4 C4_4 H4_4 120.5 . . ?
C4_4 C5_4 H5_4 119.6 . . ?
C4_4 C5_4 C6_4 120.9(8) . . ?
C6_4 C5_4 H5_4 119.6 . . ?
C1_4 C6_4 C5_4 120.0(8) . . ?
C1_4 C6_4 H6_4 120.0 . . ?
C5_4 C6_4 H6_4 120.0 . . ?
C2_5 C1_5 P3 122.4(6) . . ?
C6_5 C1_5 P3 118.9(6) . . ?
C6_5 C1_5 C2_5 118.5(8) . . ?
C1_5 C2_5 H2_5 119.4 . . ?
C3_5 C2_5 C1_5 121.1(8) . . ?
C3_5 C2_5 H2_5 119.4 . . ?
C2_5 C3_5 H3_5 120.0 . . ?
C2_5 C3_5 C4_5 120.0(8) . . ?
C4_5 C3_5 H3_5 120.0 . . ?
C3_5 C4_5 H4_5 120.4 . . ?
C3_5 C4_5 C5_5 119.1(8) . . ?
C5_5 C4_5 H4_5 120.4 . . ?
C4_5 C5_5 H5_5 119.7 . . ?
C6_5 C5_5 C4_5 120.6(8) . . ?
C6_5 C5_5 H5_5 119.7 . . ?
C1_5 C6_5 H6_5 119.7 . . ?
C5_5 C6_5 C1_5 120.6(8) . . ?
C5_5 C6_5 H6_5 119.7 . . ?
C2_6 C1_6 H1_6 119.3 . . ?
C6_6 C1_6 H1_6 119.3 . . ?
C6_6 C1_6 C2_6 121.4(8) . . ?
C1_6 C2_6 P3 124.4(6) . . ?
C3_6 C2_6 P3 118.0(6) . . ?
C3_6 C2_6 C1_6 117.6(8) . . ?
C2_6 C3_6 H3_6 119.0 . . ?
C2_6 C3_6 C4_6 122.0(8) . . ?
C4_6 C3_6 H3_6 119.0 . . ?
C3_6 C4_6 H4_6 120.4 . . ?
C3_6 C4_6 C5_6 119.2(8) . . ?
C5_6 C4_6 H4_6 120.4 . . ?
C4_6 C5_6 H5_6 120.1 . . ?
C6_6 C5_6 C4_6 119.7(8) . . ?
C6_6 C5_6 H5_6 120.1 . . ?
C1_6 C6_6 H6_6 120.0 . . ?
C5_6 C6_6 C1_6 120.1(8) . . ?
C5_6 C6_6 H6_6 120.0 . . ?
C2_7 C1_7 H1_7 120.6 . . ?
C2_7 C1_7 C6_7 118.9(8) . . ?
C6_7 C1_7 H1_7 120.6 . . ?
C1_7 C2_7 H2_7 119.7 . . ?
C1_7 C2_7 C3_7 120.7(8) . . ?
C3_7 C2_7 H2_7 119.7 . . ?
C2_7 C3_7 H3_7 119.8 . . ?
C2_7 C3_7 C4_7 120.4(8) . . ?
C4_7 C3_7 H3_7 119.8 . . ?
C3_7 C4_7 P2 121.4(6) . . ?
C5_7 C4_7 P2 119.4(6) . . ?
C5_7 C4_7 C3_7 119.2(7) . . ?
C4_7 C5_7 H5_7 119.8 . . ?
C4_7 C5_7 C6_7 120.4(7) . . ?
C6_7 C5_7 H5_7 119.8 . . ?
C1_7 C6_7 H6_7 119.8 . . ?
C5_7 C6_7 C1_7 120.4(8) . . ?
C5_7 C6_7 H6_7 119.8 . . ?
C2_8 C1_8 H1_8 120.3 . . ?
C6_8 C1_8 H1_8 120.3 . . ?
C6_8 C1_8 C2_8 119.4(8) . . ?
C1_8 C2_8 H2_8 120.3 . . ?
C3_8 C2_8 C1_8 119.4(8) . . ?
C3_8 C2_8 H2_8 120.3 . . ?
C2_8 C3_8 H3_8 119.6 . . ?
C2_8 C3_8 C4_8 120.8(8) . . ?
C4_8 C3_8 H3_8 119.6 . . ?
C3_8 C4_8 H4_8 119.7 . . ?
C3_8 C4_8 C5_8 120.5(8) . . ?
C5_8 C4_8 H4_8 119.7 . . ?
C4_8 C5_8 P2 124.4(6) . . ?
C6_8 C5_8 P2 117.5(6) . . ?
C6_8 C5_8 C4_8 118.0(7) . . ?
C1_8 C6_8 C5_8 121.7(8) . . ?
C1_8 C6_8 H6_8 119.1 . . ?
C5_8 C6_8 H6_8 119.1 . . ?
C2_9 C1_9 H1_9 119.4 . . ?
C6_9 C1_9 H1_9 119.4 . . ?
C6_9 C1_9 C2_9 121.2(8) . . ?
C1_9 C2_9 P2 122.9(7) . . ?
C1_9 C2_9 C3_9 117.7(8) . . ?
C3_9 C2_9 P2 119.2(6) . . ?
C2_9 C3_9 H3_9 119.4 . . ?
C4_9 C3_9 C2_9 121.3(8) . . ?
C4_9 C3_9 H3_9 119.4 . . ?
C3_9 C4_9 H4_9 120.0 . . ?
C5_9 C4_9 C3_9 119.9(8) . . ?
C5_9 C4_9 H4_9 120.0 . . ?
C4_9 C5_9 H5_9 120.0 . . ?
C4_9 C5_9 C6_9 120.1(8) . . ?
C6_9 C5_9 H5_9 120.0 . . ?
C1_9 C6_9 C5_9 119.8(8) . . ?
C1_9 C6_9 H6_9 120.1 . . ?
C5_9 C6_9 H6_9 120.1 . . ?
C2_10 C1_10 H1_10 120.6 . . ?
C2_10 C1_10 C6_10 118.7(8) . . ?
C6_10 C1_10 H1_10 120.6 . . ?
C1_10 C2_10 H2_10 119.1 . . ?
C1_10 C2_10 C3_10 121.8(8) . . ?
C3_10 C2_10 H2_10 119.1 . . ?
C2_10 C3_10 H3_10 120.7 . . ?
C2_10 C3_10 C4_10 118.6(8) . . ?
C4_10 C3_10 H3_10 120.7 . . ?
C3_10 C4_10 H4_10 119.7 . . ?
C5_10 C4_10 C3_10 120.5(8) . . ?
C5_10 C4_10 H4_10 119.7 . . ?
C4_10 C5_10 H5_10 119.7 . . ?
C4_10 C5_10 C6_10 120.6(8) . . ?
C6_10 C5_10 H5_10 119.7 . . ?
C1_10 C6_10 P4 121.7(6) . . ?
C5_10 C6_10 P4 118.5(6) . . ?
C5_10 C6_10 C1_10 119.7(7) . . ?
C2_11 C1_11 P4 118.8(6) . . ?
C2_11 C1_11 C6_11 118.5(7) . . ?
C6_11 C1_11 P4 122.4(6) . . ?
C1_11 C2_11 H2_11 119.4 . . ?
C3_11 C2_11 C1_11 121.1(8) . . ?
C3_11 C2_11 H2_11 119.4 . . ?
C2_11 C3_11 H3_11 119.5 . . ?
C2_11 C3_11 C4_11 121.0(8) . . ?
C4_11 C3_11 H3_11 119.5 . . ?
C3_11 C4_11 H4_11 120.3 . . ?
C3_11 C4_11 C5_11 119.4(7) . . ?
C5_11 C4_11 H4_11 120.3 . . ?
C4_11 C5_11 H5_11 119.9 . . ?
C4_11 C5_11 C6_11 120.1(7) . . ?
C6_11 C5_11 H5_11 119.9 . . ?
C1_11 C6_11 C5_11 119.7(7) . . ?
C1_11 C6_11 H6_11 120.1 . . ?
C5_11 C6_11 H6_11 120.1 . . ?
C2_12 C1_12 H1_12 119.6 . . ?
C6_12 C1_12 H1_12 119.6 . . ?
C6_12 C1_12 C2_12 120.8(8) . . ?
C1_12 C2_12 H2_12 120.8 . . ?
C3_12 C2_12 C1_12 118.5(8) . . ?
C3_12 C2_12 H2_12 120.8 . . ?
C2_12 C3_12 H3_12 119.6 . . ?
C4_12 C3_12 C2_12 120.8(8) . . ?
C4_12 C3_12 H3_12 119.6 . . ?
C3_12 C4_12 H4_12 119.5 . . ?
C3_12 C4_12 C5_12 121.0(7) . . ?
C5_12 C4_12 H4_12 119.5 . . ?
C4_12 C5_12 P4 118.5(6) . . ?
C4_12 C5_12 C6_12 119.5(7) . . ?
C6_12 C5_12 P4 122.0(6) . . ?
C1_12 C6_12 C5_12 119.4(7) . . ?
C1_12 C6_12 H6_12 120.3 . . ?
C5_12 C6_12 H6_12 120.3 . . ?
C2_13 C1_13 H1_13 119.4 . . ?
C6_13 C1_13 H1_13 119.4 . . ?
C6_13 C1_13 C2_13 121.2(8) . . ?
C1_13 C2_13 P6 118.5(6) . . ?
C3_13 C2_13 P6 124.2(7) . . ?
C3_13 C2_13 C1_13 117.3(8) . . ?
C2_13 C3_13 H3_13 118.7 . . ?
C2_13 C3_13 C4_13 122.7(9) . . ?
C4_13 C3_13 H3_13 118.7 . . ?
C3_13 C4_13 H4_13 120.4 . . ?
C5_13 C4_13 C3_13 119.2(8) . . ?
C5_13 C4_13 H4_13 120.4 . . ?
C4_13 C5_13 H5_13 120.5 . . ?
C4_13 C5_13 C6_13 118.9(8) . . ?
C6_13 C5_13 H5_13 120.5 . . ?
C1_13 C6_13 C5_13 120.7(8) . . ?
C1_13 C6_13 H6_13 119.7 . . ?
C5_13 C6_13 H6_13 119.7 . . ?
C2_14 C1_14 H1_14 120.1 . . ?
C2_14 C1_14 C6_14 119.7(8) . . ?
C6_14 C1_14 H1_14 120.1 . . ?
C1_14 C2_14 H2_14 120.1 . . ?
C1_14 C2_14 C3_14 119.9(8) . . ?
C3_14 C2_14 H2_14 120.1 . . ?
C2_14 C3_14 H3_14 119.9 . . ?
C4_14 C3_14 C2_14 120.2(8) . . ?
C4_14 C3_14 H3_14 119.9 . . ?
C3_14 C4_14 P6 122.5(6) . . ?
C3_14 C4_14 C5_14 119.4(7) . . ?
C5_14 C4_14 P6 118.1(6) . . ?
C4_14 C5_14 H5_14 119.2 . . ?
C6_14 C5_14 C4_14 121.5(8) . . ?
C6_14 C5_14 H5_14 119.2 . . ?
C1_14 C6_14 H6_14 120.3 . . ?
C5_14 C6_14 C1_14 119.3(8) . . ?
C5_14 C6_14 H6_14 120.3 . . ?
C2_15 C1_15 H1_15 119.4 . . ?
C2_15 C1_15 C6_15 121.2(9) . . ?
C6_15 C1_15 H1_15 119.4 . . ?
C1_15 C2_15 H2_15 119.4 . . ?
C1_15 C2_15 C3_15 121.1(9) . . ?
C3_15 C2_15 H2_15 119.4 . . ?
C2_15 C3_15 H3_15 120.6 . . ?
C4_15 C3_15 C2_15 118.7(8) . . ?
C4_15 C3_15 H3_15 120.6 . . ?
C3_15 C4_15 H4_15 119.9 . . ?
C3_15 C4_15 C5_15 120.2(8) . . ?
C5_15 C4_15 H4_15 119.9 . . ?
C4_15 C5_15 H5_15 119.2 . . ?
C4_15 C5_15 C6_15 121.6(8) . . ?
C6_15 C5_15 H5_15 119.2 . . ?
C1_15 C6_15 P6 119.5(6) . . ?
C1_15 C6_15 C5_15 117.2(7) . . ?
C5_15 C6_15 P6 123.3(6) . . ?
C2_16 C1_16 H1_16 121.1 . . ?
C2_16 C1_16 C6_16 117.7(8) . . ?
C6_16 C1_16 H1_16 121.1 . . ?
C1_16 C2_16 H2_16 119.6 . . ?
C3_16 C2_16 C1_16 120.8(8) . . ?
C3_16 C2_16 H2_16 119.6 . . ?
C2_16 C3_16 H3_16 119.2 . . ?
C2_16 C3_16 C4_16 121.6(8) . . ?
C4_16 C3_16 H3_16 119.2 . . ?
C3_16 C4_16 P7 118.2(6) . . ?
C3_16 C4_16 C5_16 118.1(8) . . ?
C5_16 C4_16 P7 123.7(6) . . ?
C4_16 C5_16 H5_16 119.9 . . ?
C6_16 C5_16 C4_16 120.2(8) . . ?
C6_16 C5_16 H5_16 119.9 . . ?
C1_16 C6_16 H6_16 119.2 . . ?
C5_16 C6_16 C1_16 121.6(8) . . ?
C5_16 C6_16 H6_16 119.2 . . ?
C2_17 C1_17 H1_17 120.6 . . ?
C2_17 C1_17 C6_17 118.7(9) . . ?
C6_17 C1_17 H1_17 120.6 . . ?
C1_17 C2_17 H2_17 118.9 . . ?
C1_17 C2_17 C3_17 122.2(9) . . ?
C3_17 C2_17 H2_17 118.9 . . ?
C2_17 C3_17 H3_17 120.7 . . ?
C4_17 C3_17 C2_17 118.6(9) . . ?
C4_17 C3_17 H3_17 120.7 . . ?
C3_17 C4_17 H4_17 119.9 . . ?
C3_17 C4_17 C5_17 120.1(8) . . ?
C5_17 C4_17 H4_17 119.9 . . ?
C4_17 C5_17 P7 122.7(6) . . ?
C6_17 C5_17 P7 117.7(7) . . ?
C6_17 C5_17 C4_17 119.6(8) . . ?
C1_17 C6_17 H6_17 119.7 . . ?
C5_17 C6_17 C1_17 120.7(9) . . ?
C5_17 C6_17 H6_17 119.7 . . ?
C2_18 C1_18 H1_18 120.0 . . ?
C2_18 C1_18 C6_18 120.1(8) . . ?
C6_18 C1_18 H1_18 120.0 . . ?
C1_18 C2_18 H2_18 120.4 . . ?
C1_18 C2_18 C3_18 119.3(8) . . ?
C3_18 C2_18 H2_18 120.4 . . ?
C2_18 C3_18 H3_18 119.9 . . ?
C4_18 C3_18 C2_18 120.3(8) . . ?
C4_18 C3_18 H3_18 119.9 . . ?
C3_18 C4_18 H4_18 119.5 . . ?
C3_18 C4_18 C5_18 120.9(8) . . ?
C5_18 C4_18 H4_18 119.5 . . ?
C4_18 C5_18 P7 117.9(6) . . ?
C6_18 C5_18 P7 123.2(6) . . ?
C6_18 C5_18 C4_18 118.8(8) . . ?
C1_18 C6_18 H6_18 119.7 . . ?
C5_18 C6_18 C1_18 120.6(8) . . ?
C5_18 C6_18 H6_18 119.7 . . ?
C2_19 C1_19 H1_19 119.6 . . ?
C2_19 C1_19 C6_19 120.8(10) . . ?
C6_19 C1_19 H1_19 119.6 . . ?
C1_19 C2_19 H2_19 120.6 . . ?
C3_19 C2_19 C1_19 118.8(10) . . ?
C3_19 C2_19 H2_19 120.6 . . ?
C2_19 C3_19 H3_19 119.5 . . ?
C2_19 C3_19 C4_19 121.0(10) . . ?
C4_19 C3_19 H3_19 119.5 . . ?
C3_19 C4_19 H4_19 119.8 . . ?
C5_19 C4_19 C3_19 120.3(10) . . ?
C5_19 C4_19 H4_19 119.8 . . ?
C4_19 C5_19 H5_19 120.5 . . ?
C4_19 C5_19 C6_19 118.9(10) . . ?
C6_19 C5_19 H5_19 120.5 . . ?
C1_19 C6_19 P1 120.7(8) . . ?
C1_19 C6_19 C5_19 120.1(10) . . ?
C5_19 C6_19 P1 118.9(8) . . ?
C2_20 C1_20 H1_20 120.0 . . ?
C2_20 C1_20 C6_20 120.0(11) . . ?
C6_20 C1_20 H1_20 120.0 . . ?
C1_20 C2_20 H2_20 120.2 . . ?
C1_20 C2_20 C3_20 119.6(11) . . ?
C3_20 C2_20 H2_20 120.2 . . ?
C2_20 C3_20 H3_20 119.9 . . ?
C4_20 C3_20 C2_20 120.3(11) . . ?
C4_20 C3_20 H3_20 119.9 . . ?
C3_20 C4_20 H4_20 119.5 . . ?
C3_20 C4_20 C5_20 120.9(10) . . ?
C5_20 C4_20 H4_20 119.5 . . ?
C4_20 C5_20 H5_20 120.5 . . ?
C4_20 C5_20 C6_20 119.1(9) . . ?
C6_20 C5_20 H5_20 120.5 . . ?
C1_20 C6_20 P1 119.9(9) . . ?
C5_20 C6_20 P1 119.5(8) . . ?
C5_20 C6_20 C1_20 120.2(10) . . ?
C2_21 C1_21 H1_21 120.8 . . ?
C2_21 C1_21 C6_21 118.5(18) . . ?
C6_21 C1_21 H1_21 120.8 . . ?
C1_21 C2_21 H2_21 119.4 . . ?
C3_21 C2_21 C1_21 121.2(19) . . ?
C3_21 C2_21 H2_21 119.4 . . ?
C2_21 C3_21 P1 116.7(15) . . ?
C4_21 C3_21 P1 124.1(13) . . ?
C4_21 C3_21 C2_21 119.1(16) . . ?
C3_21 C4_21 H4_21 119.6 . . ?
C3_21 C4_21 C5_21 120.8(13) . . ?
C5_21 C4_21 H4_21 119.6 . . ?
C4_21 C5_21 H5_21 120.4 . . ?
C6_21 C5_21 C4_21 119.3(14) . . ?
C6_21 C5_21 H5_21 120.4 . . ?
C1_21 C6_21 H6_21 119.5 . . ?
C5_21 C6_21 C1_21 121.0(16) . . ?
C5_21 C6_21 H6_21 119.5 . . ?
C2_22 C1_22 H1_22 120.5 . . ?
C6_22 C1_22 H1_22 120.5 . . ?
C6_22 C1_22 C2_22 119(2) . . ?
C1_22 C2_22 H2_22 122.0 . . ?
C3_22 C2_22 C1_22 116(2) . . ?
C3_22 C2_22 H2_22 122.0 . . ?
C2_22 C3_22 P1 118(2) . . ?
C4_22 C3_22 P1 118(2) . . ?
C4_22 C3_22 C2_22 122.3(19) . . ?
C3_22 C4_22 H4_22 118.6 . . ?
C3_22 C4_22 C5_22 122.9(16) . . ?
C5_22 C4_22 H4_22 118.6 . . ?
C4_22 C5_22 H5_22 123.3 . . ?
C6_22 C5_22 C4_22 113.5(16) . . ?
C6_22 C5_22 H5_22 123.3 . . ?
C1_22 C6_22 H6_22 117.3 . . ?
C5_22 C6_22 C1_22 125.4(17) . . ?
C5_22 C6_22 H6_22 117.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 P4 C6_10 C1_10 -163.8(6) . . . . ?
Ag1 P4 C6_10 C5_10 19.8(8) . . . . ?
Ag1 P4 C1_11 C2_11 53.3(6) . . . . ?
Ag1 P4 C1_11 C6_11 -120.7(7) . . . . ?
Ag1 P4 C5_12 C4_12 34.9(7) . . . . ?
Ag1 P4 C5_12 C6_12 -145.3(6) . . . . ?
Ag1 P5 C6_1 C1_1 135.2(7) . . . . ?
Ag1 P5 C6_1 C5_1 -42.1(7) . . . . ?
Ag1 P5 C6_2 C1_2 120.1(6) . . . . ?
Ag1 P5 C6_2 C5_2 -53.0(7) . . . . ?
Ag1 P5 C6_3 C1_3 -48.3(7) . . . . ?
Ag1 P5 C6_3 C5_3 129.9(6) . . . . ?
Ag1 P2 C4_7 C3_7 -145.5(6) . . . . ?
Ag1 P2 C4_7 C5_7 34.9(8) . . . . ?
Ag1 P2 C5_8 C4_8 -129.2(7) . . . . ?
Ag1 P2 C5_8 C6_8 48.2(7) . . . . ?
Ag1 P2 C2_9 C1_9 -119.6(6) . . . . ?
Ag1 P2 C2_9 C3_9 56.4(7) . . . . ?
Ag1 P3 C1_4 C2_4 32.1(7) . . . . ?
Ag1 P3 C1_4 C6_4 -153.7(6) . . . . ?
Ag1 P3 C1_5 C2_5 -126.1(6) . . . . ?
Ag1 P3 C1_5 C6_5 48.4(7) . . . . ?
Ag1 P3 C2_6 C1_6 -129.2(6) . . . . ?
Ag1 P3 C2_6 C3_6 53.3(6) . . . . ?
Ag2 P6 C2_13 C1_13 54.1(7) . . . . ?
Ag2 P6 C2_13 C3_13 -126.4(6) . . . . ?
Ag2 P6 C4_14 C3_14 -133.9(6) . . . . ?
Ag2 P6 C4_14 C5_14 46.8(8) . . . . ?
Ag2 P6 C6_15 C1_15 39.0(9) . . . . ?
Ag2 P6 C6_15 C5_15 -142.9(7) . . . . ?
Ag2 P7 C4_16 C3_16 40.5(7) . . . . ?
Ag2 P7 C4_16 C5_16 -138.1(7) . . . . ?
Ag2 P7 C5_17 C4_17 -147.1(7) . . . . ?
Ag2 P7 C5_17 C6_17 32.9(8) . . . . ?
Ag2 P7 C5_18 C4_18 53.6(8) . . . . ?
Ag2 P7 C5_18 C6_18 -122.9(7) . . . . ?
P4 C1_11 C2_11 C3_11 -174.8(6) . . . . ?
P4 C1_11 C6_11 C5_11 175.6(6) . . . . ?
P4 C5_12 C6_12 C1_12 179.5(6) . . . . ?
P6 C2_13 C3_13 C4_13 -178.0(7) . . . . ?
P6 C4_14 C5_14 C6_14 178.5(7) . . . . ?
P2 C4_7 C5_7 C6_7 178.9(7) . . . . ?
P2 C5_8 C6_8 C1_8 -175.6(6) . . . . ?
P2 C2_9 C3_9 C4_9 -175.9(7) . . . . ?
P3 C1_4 C2_4 C3_4 173.3(7) . . . . ?
P3 C1_4 C6_4 C5_4 -173.7(7) . . . . ?
P3 C1_5 C2_5 C3_5 174.8(6) . . . . ?
P3 C1_5 C6_5 C5_5 -175.9(7) . . . . ?
P3 C2_6 C3_6 C4_6 177.6(7) . . . . ?
P7 C4_16 C5_16 C6_16 -179.9(7) . . . . ?
P7 C5_17 C6_17 C1_17 -179.1(7) . . . . ?
P7 C5_18 C6_18 C1_18 176.2(6) . . . . ?
P1 C3_21 C4_21 C5_21 179.2(15) . . . . ?
P1 C3_22 C4_22 C5_22 -165(2) . . . . ?
C1_1 C2_1 C3_1 C4_1 0.9(11) . . . . ?
C2_1 C1_1 C6_1 P5 -178.0(6) . . . . ?
C2_1 C1_1 C6_1 C5_1 -0.8(12) . . . . ?
C2_1 C3_1 C4_1 C5_1 0.1(13) . . . . ?
C3_1 C4_1 C5_1 C6_1 -1.5(13) . . . . ?
C4_1 C5_1 C6_1 P5 179.2(6) . . . . ?
C4_1 C5_1 C6_1 C1_1 1.8(12) . . . . ?
C6_1 P5 C6_2 C1_2 -112.6(7) . . . . ?
C6_1 P5 C6_2 C5_2 74.4(7) . . . . ?
C6_1 P5 C6_3 C1_3 -171.7(6) . . . . ?
C6_1 P5 C6_3 C5_3 6.6(8) . . . . ?
C6_1 C1_1 C2_1 C3_1 -0.6(11) . . . . ?
C1_2 C2_2 C3_2 C4_2 -0.3(11) . . . . ?
C2_2 C1_2 C6_2 P5 -172.7(6) . . . . ?
C2_2 C1_2 C6_2 C5_2 0.2(12) . . . . ?
C2_2 C3_2 C4_2 C5_2 -0.3(13) . . . . ?
C3_2 C4_2 C5_2 C6_2 1.0(13) . . . . ?
C4_2 C5_2 C6_2 P5 172.4(6) . . . . ?
C4_2 C5_2 C6_2 C1_2 -0.9(12) . . . . ?
C6_2 P5 C6_1 C1_1 5.6(8) . . . . ?
C6_2 P5 C6_1 C5_1 -171.7(6) . . . . ?
C6_2 P5 C6_3 C1_3 80.3(7) . . . . ?
C6_2 P5 C6_3 C5_3 -101.5(7) . . . . ?
C6_2 C1_2 C2_2 C3_2 0.4(10) . . . . ?
C1_3 C2_3 C3_3 C4_3 1.5(11) . . . . ?
C2_3 C1_3 C6_3 P5 178.1(6) . . . . ?
C2_3 C1_3 C6_3 C5_3 -0.2(11) . . . . ?
C2_3 C3_3 C4_3 C5_3 -1.8(13) . . . . ?
C3_3 C4_3 C5_3 C6_3 1.1(13) . . . . ?
C4_3 C5_3 C6_3 P5 -178.3(6) . . . . ?
C4_3 C5_3 C6_3 C1_3 -0.1(12) . . . . ?
C6_3 P5 C6_1 C1_1 -102.1(7) . . . . ?
C6_3 P5 C6_1 C5_1 80.7(7) . . . . ?
C6_3 P5 C6_2 C1_2 -5.5(8) . . . . ?
C6_3 P5 C6_2 C5_2 -178.5(6) . . . . ?
C6_3 C1_3 C2_3 C3_3 -0.5(10) . . . . ?
C1_4 P3 C1_5 C2_5 7.0(7) . . . . ?
C1_4 P3 C1_5 C6_5 -178.6(7) . . . . ?
C1_4 P3 C2_6 C1_6 96.7(7) . . . . ?
C1_4 P3 C2_6 C3_6 -80.8(6) . . . . ?
C1_4 C2_4 C3_4 C4_4 -0.3(12) . . . . ?
C2_4 C1_4 C6_4 C5_4 0.5(13) . . . . ?
C2_4 C3_4 C4_4 C5_4 2.1(14) . . . . ?
C3_4 C4_4 C5_4 C6_4 -2.6(15) . . . . ?
C4_4 C5_4 C6_4 C1_4 1.3(14) . . . . ?
C6_4 C1_4 C2_4 C3_4 -1.0(11) . . . . ?
C1_5 P3 C1_4 C2_4 -93.6(7) . . . . ?
C1_5 P3 C1_4 C6_4 80.6(7) . . . . ?
C1_5 P3 C2_6 C1_6 -8.2(7) . . . . ?
C1_5 P3 C2_6 C3_6 174.3(6) . . . . ?
C1_5 C2_5 C3_5 C4_5 0.0(11) . . . . ?
C2_5 C1_5 C6_5 C5_5 -1.2(13) . . . . ?
C2_5 C3_5 C4_5 C5_5 0.5(13) . . . . ?
C3_5 C4_5 C5_5 C6_5 -1.4(14) . . . . ?
C4_5 C5_5 C6_5 C1_5 1.8(14) . . . . ?
C6_5 C1_5 C2_5 C3_5 0.3(11) . . . . ?
C1_6 C2_6 C3_6 C4_6 0.0(11) . . . . ?
C2_6 P3 C1_4 C2_4 160.2(6) . . . . ?
C2_6 P3 C1_4 C6_4 -25.6(8) . . . . ?
C2_6 P3 C1_5 C2_5 111.7(7) . . . . ?
C2_6 P3 C1_5 C6_5 -73.8(7) . . . . ?
C2_6 C1_6 C6_6 C5_6 1.1(13) . . . . ?
C2_6 C3_6 C4_6 C5_6 0.0(13) . . . . ?
C3_6 C4_6 C5_6 C6_6 0.6(14) . . . . ?
C4_6 C5_6 C6_6 C1_6 -1.1(14) . . . . ?
C6_6 C1_6 C2_6 P3 -178.0(7) . . . . ?
C6_6 C1_6 C2_6 C3_6 -0.5(11) . . . . ?
C1_7 C2_7 C3_7 C4_7 1.0(11) . . . . ?
C2_7 C1_7 C6_7 C5_7 -2.8(13) . . . . ?
C2_7 C3_7 C4_7 P2 179.2(6) . . . . ?
C2_7 C3_7 C4_7 C5_7 -1.2(12) . . . . ?
C3_7 C4_7 C5_7 C6_7 -0.7(13) . . . . ?
C4_7 P2 C5_8 C4_8 100.3(8) . . . . ?
C4_7 P2 C5_8 C6_8 -82.3(7) . . . . ?
C4_7 P2 C2_9 C1_9 12.0(7) . . . . ?
C4_7 P2 C2_9 C3_9 -172.0(6) . . . . ?
C4_7 C5_7 C6_7 C1_7 2.7(14) . . . . ?
C6_7 C1_7 C2_7 C3_7 0.9(11) . . . . ?
C1_8 C2_8 C3_8 C4_8 1.7(11) . . . . ?
C2_8 C1_8 C6_8 C5_8 -0.5(12) . . . . ?
C2_8 C3_8 C4_8 C5_8 -0.2(12) . . . . ?
C3_8 C4_8 C5_8 P2 175.8(6) . . . . ?
C3_8 C4_8 C5_8 C6_8 -1.6(13) . . . . ?
C4_8 C5_8 C6_8 C1_8 1.9(13) . . . . ?
C5_8 P2 C4_7 C3_7 -20.9(8) . . . . ?
C5_8 P2 C4_7 C5_7 159.4(7) . . . . ?
C5_8 P2 C2_9 C1_9 118.7(7) . . . . ?
C5_8 P2 C2_9 C3_9 -65.2(7) . . . . ?
C6_8 C1_8 C2_8 C3_8 -1.3(10) . . . . ?
C1_9 C2_9 C3_9 C4_9 0.4(11) . . . . ?
C2_9 P2 C4_7 C3_7 87.5(7) . . . . ?
C2_9 P2 C4_7 C5_7 -92.1(7) . . . . ?
C2_9 P2 C5_8 C4_8 -6.3(9) . . . . ?
C2_9 P2 C5_8 C6_8 171.1(7) . . . . ?
C2_9 C1_9 C6_9 C5_9 -2.8(14) . . . . ?
C2_9 C3_9 C4_9 C5_9 -0.4(13) . . . . ?
C3_9 C4_9 C5_9 C6_9 -1.2(14) . . . . ?
C4_9 C5_9 C6_9 C1_9 2.8(15) . . . . ?
C6_9 C1_9 C2_9 P2 177.3(7) . . . . ?
C6_9 C1_9 C2_9 C3_9 1.2(11) . . . . ?
C1_10 C2_10 C3_10 C4_10 0.3(11) . . . . ?
C2_10 C1_10 C6_10 P4 -174.7(6) . . . . ?
C2_10 C1_10 C6_10 C5_10 1.7(12) . . . . ?
C2_10 C3_10 C4_10 C5_10 -0.3(13) . . . . ?
C3_10 C4_10 C5_10 C6_10 1.1(14) . . . . ?
C4_10 C5_10 C6_10 P4 174.7(7) . . . . ?
C4_10 C5_10 C6_10 C1_10 -1.8(13) . . . . ?
C6_10 P4 C1_11 C2_11 -175.1(6) . . . . ?
C6_10 P4 C1_11 C6_11 10.8(8) . . . . ?
C6_10 P4 C5_12 C4_12 -98.7(7) . . . . ?
C6_10 P4 C5_12 C6_12 81.1(8) . . . . ?
C6_10 C1_10 C2_10 C3_10 -0.9(11) . . . . ?
C1_11 P4 C6_10 C1_10 71.1(7) . . . . ?
C1_11 P4 C6_10 C5_10 -105.3(7) . . . . ?
C1_11 P4 C5_12 C4_12 155.4(7) . . . . ?
C1_11 P4 C5_12 C6_12 -24.8(8) . . . . ?
C1_11 C2_11 C3_11 C4_11 -0.8(11) . . . . ?
C2_11 C1_11 C6_11 C5_11 1.5(12) . . . . ?
C2_11 C3_11 C4_11 C5_11 1.0(12) . . . . ?
C3_11 C4_11 C5_11 C6_11 0.1(13) . . . . ?
C4_11 C5_11 C6_11 C1_11 -1.4(13) . . . . ?
C6_11 C1_11 C2_11 C3_11 -0.5(10) . . . . ?
C1_12 C2_12 C3_12 C4_12 -0.7(11) . . . . ?
C2_12 C1_12 C6_12 C5_12 2.0(13) . . . . ?
C2_12 C3_12 C4_12 C5_12 2.0(12) . . . . ?
C3_12 C4_12 C5_12 P4 178.5(6) . . . . ?
C3_12 C4_12 C5_12 C6_12 -1.3(12) . . . . ?
C4_12 C5_12 C6_12 C1_12 -0.7(13) . . . . ?
C5_12 P4 C6_10 C1_10 -35.8(8) . . . . ?
C5_12 P4 C6_10 C5_10 147.8(7) . . . . ?
C5_12 P4 C1_11 C2_11 -67.6(7) . . . . ?
C5_12 P4 C1_11 C6_11 118.4(7) . . . . ?
C6_12 C1_12 C2_12 C3_12 -1.3(11) . . . . ?
C1_13 C2_13 C3_13 C4_13 1.5(11) . . . . ?
C2_13 P6 C4_14 C3_14 -5.5(8) . . . . ?
C2_13 P6 C4_14 C5_14 175.2(7) . . . . ?
C2_13 P6 C6_15 C1_15 -88.0(8) . . . . ?
C2_13 P6 C6_15 C5_15 90.1(8) . . . . ?
C2_13 C1_13 C6_13 C5_13 0.6(13) . . . . ?
C2_13 C3_13 C4_13 C5_13 -1.6(14) . . . . ?
C3_13 C4_13 C5_13 C6_13 1.2(15) . . . . ?
C4_13 C5_13 C6_13 C1_13 -0.7(14) . . . . ?
C6_13 C1_13 C2_13 P6 178.6(7) . . . . ?
C6_13 C1_13 C2_13 C3_13 -0.9(11) . . . . ?
C1_14 C2_14 C3_14 C4_14 1.3(10) . . . . ?
C2_14 C1_14 C6_14 C5_14 0.1(13) . . . . ?
C2_14 C3_14 C4_14 P6 -179.6(6) . . . . ?
C2_14 C3_14 C4_14 C5_14 -0.3(12) . . . . ?
C3_14 C4_14 C5_14 C6_14 -0.8(14) . . . . ?
C4_14 P6 C2_13 C1_13 -74.6(7) . . . . ?
C4_14 P6 C2_13 C3_13 104.8(7) . . . . ?
C4_14 P6 C6_15 C1_15 166.4(8) . . . . ?
C4_14 P6 C6_15 C5_15 -15.5(9) . . . . ?
C4_14 C5_14 C6_14 C1_14 0.9(14) . . . . ?
C6_14 C1_14 C2_14 C3_14 -1.3(11) . . . . ?
C1_15 C2_15 C3_15 C4_15 0.2(13) . . . . ?
C2_15 C1_15 C6_15 P6 177.9(7) . . . . ?
C2_15 C1_15 C6_15 C5_15 -0.3(14) . . . . ?
C2_15 C3_15 C4_15 C5_15 -0.5(15) . . . . ?
C3_15 C4_15 C5_15 C6_15 0.5(15) . . . . ?
C4_15 C5_15 C6_15 P6 -178.2(7) . . . . ?
C4_15 C5_15 C6_15 C1_15 0.0(14) . . . . ?
C6_15 P6 C2_13 C1_13 178.9(6) . . . . ?
C6_15 P6 C2_13 C3_13 -1.7(8) . . . . ?
C6_15 P6 C4_14 C3_14 101.2(8) . . . . ?
C6_15 P6 C4_14 C5_14 -78.1(8) . . . . ?
C6_15 C1_15 C2_15 C3_15 0.3(14) . . . . ?
C1_16 C2_16 C3_16 C4_16 0.2(11) . . . . ?
C2_16 C1_16 C6_16 C5_16 1.2(14) . . . . ?
C2_16 C3_16 C4_16 P7 -179.4(6) . . . . ?
C2_16 C3_16 C4_16 C5_16 -0.7(12) . . . . ?
C3_16 C4_16 C5_16 C6_16 1.5(13) . . . . ?
C4_16 P7 C5_17 C4_17 -21.6(8) . . . . ?
C4_16 P7 C5_17 C6_17 158.5(7) . . . . ?
C4_16 P7 C5_18 C4_18 -71.7(8) . . . . ?
C4_16 P7 C5_18 C6_18 111.8(8) . . . . ?
C4_16 C5_16 C6_16 C1_16 -1.8(15) . . . . ?
C6_16 C1_16 C2_16 C3_16 -0.4(11) . . . . ?
C1_17 C2_17 C3_17 C4_17 -0.5(11) . . . . ?
C2_17 C1_17 C6_17 C5_17 -0.7(14) . . . . ?
C2_17 C3_17 C4_17 C5_17 0.7(13) . . . . ?
C3_17 C4_17 C5_17 P7 179.2(7) . . . . ?
C3_17 C4_17 C5_17 C6_17 -0.9(13) . . . . ?
C4_17 C5_17 C6_17 C1_17 0.9(14) . . . . ?
C5_17 P7 C4_16 C3_16 -86.4(7) . . . . ?
C5_17 P7 C4_16 C5_16 94.9(8) . . . . ?
C5_17 P7 C5_18 C4_18 -179.1(7) . . . . ?
C5_17 P7 C5_18 C6_18 4.3(9) . . . . ?
C6_17 C1_17 C2_17 C3_17 0.5(12) . . . . ?
C1_18 C2_18 C3_18 C4_18 -1.8(11) . . . . ?
C2_18 C1_18 C6_18 C5_18 0.1(12) . . . . ?
C2_18 C3_18 C4_18 C5_18 1.6(13) . . . . ?
C3_18 C4_18 C5_18 P7 -177.2(7) . . . . ?
C3_18 C4_18 C5_18 C6_18 -0.5(14) . . . . ?
C4_18 C5_18 C6_18 C1_18 -0.3(13) . . . . ?
C5_18 P7 C4_16 C3_16 165.9(7) . . . . ?
C5_18 P7 C4_16 C5_16 -12.8(9) . . . . ?
C5_18 P7 C5_17 C4_17 86.9(8) . . . . ?
C5_18 P7 C5_17 C6_17 -93.0(7) . . . . ?
C6_18 C1_18 C2_18 C3_18 1.0(10) . . . . ?
C1_19 C2_19 C3_19 C4_19 1.9(13) . . . . ?
C2_19 C1_19 C6_19 P1 171.6(8) . . . . ?
C2_19 C1_19 C6_19 C5_19 -1.9(16) . . . . ?
C2_19 C3_19 C4_19 C5_19 -2.7(16) . . . . ?
C3_19 C4_19 C5_19 C6_19 1.1(17) . . . . ?
C4_19 C5_19 C6_19 P1 -172.4(9) . . . . ?
C4_19 C5_19 C6_19 C1_19 1.1(17) . . . . ?
C6_19 P1 C6_20 C1_20 87.6(10) . . . . ?
C6_19 P1 C6_20 C5_20 -84.6(10) . . . . ?
C6_19 P1 C3_21 C2_21 151.5(13) . . . . ?
C6_19 P1 C3_21 C4_21 -32.3(19) . . . . ?
C6_19 P1 C3_22 C2_22 7(2) . . . . ?
C6_19 P1 C3_22 C4_22 173.0(17) . . . . ?
C6_19 C1_19 C2_19 C3_19 0.3(13) . . . . ?
C1_20 C2_20 C3_20 C4_20 -0.2(12) . . . . ?
C2_20 C1_20 C6_20 P1 -173.6(8) . . . . ?
C2_20 C1_20 C6_20 C5_20 -1.5(16) . . . . ?
C2_20 C3_20 C4_20 C5_20 0.8(15) . . . . ?
C3_20 C4_20 C5_20 C6_20 -1.7(16) . . . . ?
C4_20 C5_20 C6_20 P1 174.3(8) . . . . ?
C4_20 C5_20 C6_20 C1_20 2.1(16) . . . . ?
C6_20 P1 C6_19 C1_19 143.0(9) . . . . ?
C6_20 P1 C6_19 C5_19 -43.5(11) . . . . ?
C6_20 P1 C3_21 C2_21 -84.9(14) . . . . ?
C6_20 P1 C3_21 C4_21 91.3(19) . . . . ?
C6_20 P1 C3_22 C2_22 130.5(17) . . . . ?
C6_20 P1 C3_22 C4_22 -64(2) . . . . ?
C6_20 C1_20 C2_20 C3_20 0.5(13) . . . . ?
C1_21 C2_21 C3_21 P1 178.8(17) . . . . ?
C1_21 C2_21 C3_21 C4_21 2.4(17) . . . . ?
C2_21 C1_21 C6_21 C5_21 0(3) . . . . ?
C2_21 C3_21 C4_21 C5_21 -5(3) . . . . ?
C3_21 P1 C6_19 C1_19 -87.8(11) . . . . ?
C3_21 P1 C6_19 C5_19 85.6(11) . . . . ?
C3_21 P1 C6_20 C1_20 -30.4(13) . . . . ?
C3_21 P1 C6_20 C5_20 157.4(10) . . . . ?
C3_21 C4_21 C5_21 C6_21 5(3) . . . . ?
C4_21 C5_21 C6_21 C1_21 -2(3) . . . . ?
C6_21 C1_21 C2_21 C3_21 0(2) . . . . ?
C1_22 C2_22 C3_22 P1 164(2) . . . . ?
C1_22 C2_22 C3_22 C4_22 -1(2) . . . . ?
C2_22 C1_22 C6_22 C5_22 11(4) . . . . ?
C2_22 C3_22 C4_22 C5_22 1(4) . . . . ?
C3_22 P1 C6_19 C1_19 -98.5(14) . . . . ?
C3_22 P1 C6_19 C5_19 75.0(14) . . . . ?
C3_22 P1 C6_20 C1_20 -40.1(13) . . . . ?
C3_22 P1 C6_20 C5_20 147.7(12) . . . . ?
C3_22 C4_22 C5_22 C6_22 5(4) . . . . ?
C4_22 C5_22 C6_22 C1_22 -11(4) . . . . ?
C6_22 C1_22 C2_22 C3_22 -4(2) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 172 electrons were 
found in a volume of 1472Å³ in 4 voids per unit cell. 
This is consistent with the presence of 
1[C2H3N], 1[C2H3N] per Formula Unit 
which account for 176 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.036 0.174 0.127 30.2 1.9 ?
2 0.046 0.446 0.219 19.2 0.0 ?
3 -0.046 0.554 0.781 19.2 0.0 ?
4 -0.036 0.826 0.873 30.2 0.0 ?
5 0.054 0.046 0.281 19.2 0.0 ?
6 0.250 0.250 -0.019 161.1 21.2 '1 MeCN'
7 0.174 0.464 0.373 30.2 0.0 ?
8 0.250 0.750 0.615 108.6 18.3 '1 MeCN'
9 0.250 0.250 0.519 161.1 20.4 '1 MeCN'
10 0.250 0.750 0.115 108.6 18.3 '1 MeCN'
11 0.326 0.036 0.373 30.2 0.0 ?
12 0.464 0.326 0.127 30.2 0.7 ?
13 0.446 0.454 0.281 19.2 0.0 ?
14 0.454 0.054 0.219 19.2 0.0 ?
15 0.536 0.674 0.873 30.2 0.0 ?
16 0.546 0.946 0.781 19.2 0.6 ?
17 0.554 0.546 0.719 19.2 0.0 ?
18 0.750 0.750 0.019 161.1 20.4 '1 MeCN'
19 0.674 0.964 0.627 30.2 1.5 ?
20 0.750 0.250 0.385 108.6 18.4 '1 MeCN'
21 0.750 0.250 0.885 108.6 18.4 '1 MeCN'
22 0.750 0.750 0.481 161.1 21.2 '1 MeCN'
23 0.826 0.536 0.627 30.2 1.1 ?
24 0.946 0.954 0.719 19.2 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
