# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_cu_fe_bipf10antraq_230518_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2267791'
loop_
_audit_author_name
_audit_author_address
'M. Angeles Monge Bravo'
;CSIC
Spain
;
_audit_update_record             
;
2023-06-06 deposited with the CCDC.	2024-03-28 downloaded from the CCDC.
;
_audit_creation_date             2023-05-19
_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         'C14 H8 Bi O10 S2'
_chemical_formula_sum            'C14 H8 Bi O10 S2'
_chemical_formula_weight         609.28
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'

_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                   5.5635(2)
_cell_length_b                   9.3426(3)
_cell_length_c                   15.4190(5)
_cell_angle_alpha                98.5980(10)
_cell_angle_beta                 96.2630(10)
_cell_angle_gamma                103.8970(10)
_cell_volume                     760.41(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10095
_cell_measurement_temperature    250
_cell_measurement_theta_max      65.202
_cell_measurement_theta_min      4.95
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    25.917
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            clear
_exptl_crystal_colour_lustre     clear
_exptl_crystal_density_diffrn    2.628
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             559
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   0.7526
_exptl_transmission_factor_min   0.5754
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10095
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        65.202
_diffrn_reflns_theta_max         65.202
_diffrn_reflns_theta_min         4.959
_diffrn_ambient_temperature      250.0
_diffrn_detector                 'PHOTON III'
_diffrn_detector_area_resol_mean 0.135
_diffrn_detector_type            'area detector'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microsource X-ray tube'
_diffrn_source_type              'Incoatec I\ms Diamond'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2487
_reflns_number_total             2571
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.992
_refine_diff_density_min         -2.347
_refine_diff_density_rms         0.193
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         2571
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0230
_refine_ls_restrained_S_all      1.103
_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)+(0.0497P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0686
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O00B(H00A,H00B)
2.b Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00J(H00J), C00K(H00K), C00M(H00M), C00N(H00N), C00R(H00R)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Bi01 Bi 0.55422(3) 0.20110(2) -0.00128(2) 0.01287(10) Uani 1 1 d . . . . .
S002 S 0.3360(2) 0.04815(12) 0.18416(7) 0.0130(2) Uani 1 1 d . . . . .
S003 S 0.8139(2) 0.52582(12) 0.88669(7) 0.0136(2) Uani 1 1 d . . . . .
O004 O 0.2595(6) -0.0147(3) -0.0222(2) 0.0157(7) Uani 1 1 d . . . . .
O005 O 0.8678(7) 0.3943(4) 0.9173(2) 0.0176(7) Uani 1 1 d . . . . .
O006 O 0.6348(7) 0.5811(4) 0.9346(2) 0.0249(8) Uani 1 1 d . . . . .
O007 O 0.4690(7) 0.1740(4) 0.1466(2) 0.0209(8) Uani 1 1 d . . . . .
O008 O 0.0684(7) 0.0341(4) 0.1775(2) 0.0227(8) Uani 1 1 d . . . . .
O009 O 1.0414(7) 0.6410(4) 0.8839(2) 0.0260(8) Uani 1 1 d . . . . .
O00A O 0.3979(7) -0.0916(4) 0.1503(2) 0.0205(8) Uani 1 1 d . . . . .
O00B O 0.2455(7) 0.2512(4) -0.1124(2) 0.0227(8) Uani 1 1 d . . . . .
H00A H 0.133587 0.169099 -0.135139 0.034 Uiso 1 1 d GR . . . .
H00B H 0.317246 0.277511 -0.156468 0.034 Uiso 1 1 d GR . . . .
O00C O 0.9153(7) 0.1552(4) 0.6031(2) 0.0225(8) Uani 1 1 d . . . . .
O00D O 0.1775(8) 0.3792(4) 0.4723(2) 0.0255(8) Uani 1 1 d . . . . .
C00E C 0.6655(9) 0.4608(5) 0.7745(3) 0.0155(10) Uani 1 1 d . . . . .
C00F C 0.4573(10) 0.5069(6) 0.7435(3) 0.0177(10) Uani 1 1 d . . . . .
H00F H 0.387938 0.567805 0.782264 0.021 Uiso 1 1 calc R . . . .
C00G C 0.4545(10) 0.0931(5) 0.2984(3) 0.0141(10) Uani 1 1 d . . . . .
C00H C 0.6520(9) 0.3151(5) 0.6313(3) 0.0140(9) Uani 1 1 d . . . . .
C00I C 0.4509(10) 0.3683(6) 0.5978(3) 0.0158(11) Uani 1 1 d . . . . .
C00J C 0.6512(9) 0.0382(5) 0.3310(3) 0.0168(10) Uani 1 1 d . . . . .
H00J H 0.718811 -0.024281 0.292565 0.020 Uiso 1 1 calc R . . . .
C00K C 0.7610(10) 0.3636(6) 0.7198(3) 0.0172(10) Uani 1 1 d . . . . .
H00K H 0.898104 0.330658 0.742266 0.021 Uiso 1 1 calc R . . . .
C00L C 0.4504(10) 0.2245(6) 0.4435(3) 0.0155(10) Uani 1 1 d . . . . .
C00M C 0.7461(10) 0.0766(6) 0.4206(3) 0.0186(11) Uani 1 1 d . . . . .
H00M H 0.877852 0.039499 0.443483 0.022 Uiso 1 1 calc R . . . .
C00N C 0.3515(10) 0.1850(5) 0.3531(3) 0.0164(10) Uani 1 1 d . . . . .
H00N H 0.217688 0.220410 0.330262 0.020 Uiso 1 1 calc R . . . .
C00O C 0.3416(9) 0.3269(5) 0.5024(3) 0.0152(10) Uani 1 1 d . . . . .
C00P C 0.6459(9) 0.1701(5) 0.4768(3) 0.0152(10) Uani 1 1 d . . . . .
C00Q C 0.7549(10) 0.2088(6) 0.5736(3) 0.0176(11) Uani 1 1 d . . . . .
C00R C 0.3532(10) 0.4618(5) 0.6544(3) 0.0187(10) Uani 1 1 d . . . . .
H00R H 0.215691 0.494857 0.632431 0.022 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
Bi01 Bi01 3.6668(3) 2_655 ?
Bi01 O004 2.227(3) . ?
Bi01 O004 2.283(3) 2_655 ?
Bi01 O005 2.743(3) 1_554 ?
Bi01 O006 2.634(4) 2_666 ?
Bi01 O007 2.417(3) . ?
Bi01 O009 2.690(4) 2_766 ?
Bi01 O00A 2.441(3) 2_655 ?
Bi01 O00B 2.468(4) . ?
S002 O007 1.464(3) . ?
S002 O008 1.454(4) . ?
S002 O00A 1.465(4) . ?
S002 C00G 1.762(5) . ?
S003 O005 1.463(3) . ?
S003 O006 1.449(4) . ?
S003 O009 1.461(4) . ?
S003 C00E 1.782(5) . ?
O00B H00A 0.8613 . ?
O00B H00B 0.8613 . ?
O00C C00Q 1.204(7) . ?
O00D C00O 1.215(7) . ?
C00E C00F 1.391(7) . ?
C00E C00K 1.385(7) . ?
C00F H00F 0.9400 . ?
C00F C00R 1.392(7) . ?
C00G C00J 1.392(7) . ?
C00G C00N 1.380(7) . ?
C00H C00I 1.408(7) . ?
C00H C00K 1.392(7) . ?
C00H C00Q 1.492(7) . ?
C00I C00O 1.486(7) . ?
C00I C00R 1.387(7) . ?
C00J H00J 0.9400 . ?
C00J C00M 1.386(7) . ?
C00K H00K 0.9400 . ?
C00L C00N 1.401(7) . ?
C00L C00O 1.498(7) . ?
C00L C00P 1.388(8) . ?
C00M H00M 0.9400 . ?
C00M C00P 1.391(7) . ?
C00N H00N 0.9400 . ?
C00P C00Q 1.503(7) . ?
C00R H00R 0.9400 . ?

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
O004 Bi01 Bi01 36.11(8) . 2_655 ?
O004 Bi01 Bi01 35.10(8) 2_655 2_655 ?
O004 Bi01 O004 71.22(14) . 2_655 ?
O004 Bi01 O005 107.29(11) 2_655 1_554 ?
O004 Bi01 O005 144.83(11) . 1_554 ?
O004 Bi01 O006 148.43(11) 2_655 2_666 ?
O004 Bi01 O006 108.51(12) . 2_666 ?
O004 Bi01 O007 79.46(12) 2_655 . ?
O004 Bi01 O007 76.14(11) . . ?
O004 Bi01 O009 79.77(12) 2_655 2_766 ?
O004 Bi01 O009 139.54(12) . 2_766 ?
O004 Bi01 O00A 76.53(12) 2_655 2_655 ?
O004 Bi01 O00A 79.92(12) . 2_655 ?
O004 Bi01 O00B 80.40(12) . . ?
O004 Bi01 O00B 139.15(11) 2_655 . ?
O005 Bi01 Bi01 132.96(7) 1_554 2_655 ?
O006 Bi01 Bi01 136.33(8) 2_666 2_655 ?
O006 Bi01 O005 90.68(11) 2_666 1_554 ?
O006 Bi01 O009 82.32(12) 2_666 2_766 ?
O007 Bi01 Bi01 74.97(8) . 2_655 ?
O007 Bi01 O005 138.96(11) . 1_554 ?
O007 Bi01 O006 70.22(12) . 2_666 ?
O007 Bi01 O009 71.23(12) . 2_766 ?
O007 Bi01 O00A 150.42(11) . 2_655 ?
O007 Bi01 O00B 121.88(13) . . ?
O009 Bi01 Bi01 110.58(8) 2_766 2_655 ?
O009 Bi01 O005 70.41(10) 2_766 1_554 ?
O00A Bi01 Bi01 75.45(8) 2_655 2_655 ?
O00A Bi01 O005 66.04(11) 2_655 1_554 ?
O00A Bi01 O006 135.03(12) 2_655 2_666 ?
O00A Bi01 O009 120.34(12) 2_655 2_766 ?
O00A Bi01 O00B 69.92(12) 2_655 . ?
O00B Bi01 Bi01 111.69(8) . 2_655 ?
O00B Bi01 O005 79.86(12) . 1_554 ?
O00B Bi01 O006 68.34(12) . 2_666 ?
O00B Bi01 O009 137.70(12) . 2_766 ?
O007 S002 O00A 111.9(2) . . ?
O007 S002 C00G 105.1(2) . . ?
O008 S002 O007 113.0(2) . . ?
O008 S002 O00A 113.7(2) . . ?
O008 S002 C00G 106.1(2) . . ?
O00A S002 C00G 106.2(2) . . ?
O005 S003 C00E 105.4(2) . . ?
O006 S003 O005 111.9(2) . . ?
O006 S003 O009 113.9(2) . . ?
O006 S003 C00E 106.5(2) . . ?
O009 S003 O005 112.4(2) . . ?
O009 S003 C00E 106.0(2) . . ?
Bi01 O004 Bi01 108.78(14) . 2_655 ?
S003 O005 Bi01 125.09(19) . 1_556 ?
S003 O006 Bi01 151.9(2) . 2_666 ?
S002 O007 Bi01 133.30(19) . . ?
S003 O009 Bi01 135.6(2) . 2_766 ?
S002 O00A Bi01 131.5(2) . 2_655 ?
Bi01 O00B H00A 109.5 . . ?
Bi01 O00B H00B 109.4 . . ?
H00A O00B H00B 104.4 . . ?
C00F C00E S003 120.1(4) . . ?
C00K C00E S003 118.6(4) . . ?
C00K C00E C00F 121.3(4) . . ?
C00E C00F H00F 120.4 . . ?
C00E C00F C00R 119.2(5) . . ?
C00R C00F H00F 120.4 . . ?
C00J C00G S002 119.8(4) . . ?
C00N C00G S002 118.5(4) . . ?
C00N C00G C00J 121.7(5) . . ?
C00I C00H C00Q 121.4(4) . . ?
C00K C00H C00I 119.8(4) . . ?
C00K C00H C00Q 118.7(5) . . ?
C00H C00I C00O 121.2(5) . . ?
C00R C00I C00H 119.8(5) . . ?
C00R C00I C00O 119.0(5) . . ?
C00G C00J H00J 120.4 . . ?
C00M C00J C00G 119.3(4) . . ?
C00M C00J H00J 120.4 . . ?
C00E C00K C00H 119.4(5) . . ?
C00E C00K H00K 120.3 . . ?
C00H C00K H00K 120.3 . . ?
C00N C00L C00O 118.5(5) . . ?
C00P C00L C00N 120.2(5) . . ?
C00P C00L C00O 121.4(4) . . ?
C00J C00M H00M 120.1 . . ?
C00J C00M C00P 119.9(5) . . ?
C00P C00M H00M 120.1 . . ?
C00G C00N C00L 118.6(5) . . ?
C00G C00N H00N 120.7 . . ?
C00L C00N H00N 120.7 . . ?
O00D C00O C00I 121.4(5) . . ?
O00D C00O C00L 121.1(5) . . ?
C00I C00O C00L 117.5(4) . . ?
C00L C00P C00M 120.3(5) . . ?
C00L C00P C00Q 121.6(4) . . ?
C00M C00P C00Q 118.0(5) . . ?
O00C C00Q C00H 121.7(5) . . ?
O00C C00Q C00P 121.5(5) . . ?
C00H C00Q C00P 116.8(4) . . ?
C00F C00R H00R 119.8 . . ?
C00I C00R C00F 120.4(5) . . ?
C00I C00R H00R 119.8 . . ?

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
S002 C00G C00J C00M 178.8(4) . . . . ?
S002 C00G C00N C00L -178.1(4) . . . . ?
S003 C00E C00F C00R 176.3(4) . . . . ?
S003 C00E C00K C00H -178.1(4) . . . . ?
O005 S003 O006 Bi01 149.7(5) . . . 2_666 ?
O005 S003 O009 Bi01 -56.7(4) . . . 2_766 ?
O005 S003 C00E C00F 137.3(4) . . . . ?
O005 S003 C00E C00K -42.4(4) . . . . ?
O006 S003 O005 Bi01 24.3(3) . . . 1_556 ?
O006 S003 O009 Bi01 71.9(4) . . . 2_766 ?
O006 S003 C00E C00F 18.2(5) . . . . ?
O006 S003 C00E C00K -161.4(4) . . . . ?
O007 S002 O00A Bi01 -42.5(3) . . . 2_655 ?
O007 S002 C00G C00J -94.8(4) . . . . ?
O007 S002 C00G C00N 84.0(4) . . . . ?
O008 S002 O007 Bi01 -86.7(3) . . . . ?
O008 S002 O00A Bi01 87.0(3) . . . 2_655 ?
O008 S002 C00G C00J 145.3(4) . . . . ?
O008 S002 C00G C00N -36.0(5) . . . . ?
O009 S003 O005 Bi01 154.0(2) . . . 1_556 ?
O009 S003 O006 Bi01 20.9(6) . . . 2_666 ?
O009 S003 C00E C00F -103.4(4) . . . . ?
O009 S003 C00E C00K 77.0(4) . . . . ?
O00A S002 O007 Bi01 43.2(4) . . . . ?
O00A S002 C00G C00J 24.0(5) . . . . ?
O00A S002 C00G C00N -157.3(4) . . . . ?
C00E S003 O005 Bi01 -91.0(2) . . . 1_556 ?
C00E S003 O006 Bi01 -95.6(5) . . . 2_666 ?
C00E S003 O009 Bi01 -171.3(3) . . . 2_766 ?
C00E C00F C00R C00I 1.9(8) . . . . ?
C00F C00E C00K C00H 2.2(7) . . . . ?
C00G S002 O007 Bi01 158.0(3) . . . . ?
C00G S002 O00A Bi01 -156.7(3) . . . 2_655 ?
C00G C00J C00M C00P -0.5(8) . . . . ?
C00H C00I C00O O00D -175.8(5) . . . . ?
C00H C00I C00O C00L 1.0(7) . . . . ?
C00H C00I C00R C00F 1.9(8) . . . . ?
C00I C00H C00K C00E 1.7(7) . . . . ?
C00I C00H C00Q O00C -175.0(5) . . . . ?
C00I C00H C00Q C00P 4.2(7) . . . . ?
C00J C00G C00N C00L 0.6(8) . . . . ?
C00J C00M C00P C00L 0.3(8) . . . . ?
C00J C00M C00P C00Q -180.0(5) . . . . ?
C00K C00E C00F C00R -4.1(8) . . . . ?
C00K C00H C00I C00O 175.9(5) . . . . ?
C00K C00H C00I C00R -3.7(8) . . . . ?
C00K C00H C00Q O00C 6.0(8) . . . . ?
C00K C00H C00Q C00P -174.9(4) . . . . ?
C00L C00P C00Q O00C 176.0(5) . . . . ?
C00L C00P C00Q C00H -3.2(7) . . . . ?
C00M C00P C00Q O00C -3.7(8) . . . . ?
C00M C00P C00Q C00H 177.2(4) . . . . ?
C00N C00G C00J C00M 0.0(8) . . . . ?
C00N C00L C00O O00D -2.6(7) . . . . ?
C00N C00L C00O C00I -179.5(4) . . . . ?
C00N C00L C00P C00M 0.3(8) . . . . ?
C00N C00L C00P C00Q -179.4(4) . . . . ?
C00O C00I C00R C00F -177.7(5) . . . . ?
C00O C00L C00N C00G 178.8(4) . . . . ?
C00O C00L C00P C00M -179.2(5) . . . . ?
C00O C00L C00P C00Q 1.1(8) . . . . ?
C00P C00L C00N C00G -0.8(7) . . . . ?
C00P C00L C00O O00D 176.9(5) . . . . ?
C00P C00L C00O C00I 0.1(7) . . . . ?
C00Q C00H C00I C00O -3.2(7) . . . . ?
C00Q C00H C00I C00R 177.2(5) . . . . ?
C00Q C00H C00K C00E -179.2(5) . . . . ?
C00R C00I C00O O00D 3.8(8) . . . . ?
C00R C00I C00O C00L -179.4(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_cu_fe_febipf15_encu_230524_0m_a_pl
_database_code_depnum_ccdc_archive 'CCDC 2268781'
loop_
_audit_author_name
_audit_author_address
'M. Angeles Monge Bravo'
;CSIC
Spain
;
_audit_update_record             
;
2023-06-09 deposited with the CCDC.	2024-03-28 downloaded from the CCDC.
;
_audit_creation_date             2023-06-06
_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         '0.5(C56 H24 Bi4 Fe4 O46 S8)'
_chemical_formula_sum            'C28 H12 Bi2 Fe2 O23 S4'
_chemical_formula_weight         1374.28
_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 0.0181 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'
Fe Fe -1.1336 3.1974 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'
'-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                   32.9343(14)
_cell_length_b                   6.5367(3)
_cell_length_c                   15.9709(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.5630(10)
_cell_angle_gamma                90
_cell_volume                     3431.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2923
_cell_measurement_temperature    250
_cell_measurement_theta_max      65.135
_cell_measurement_theta_min      6.018
_shelx_estimated_absorpt_T_max   0.756
_shelx_estimated_absorpt_T_min   0.756
_exptl_absorpt_coefficient_mu    29.607
_exptl_absorpt_correction_T_max  0.756
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.660
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2584
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16185
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        65.135
_diffrn_reflns_theta_max         65.134
_diffrn_reflns_theta_min         6.018
_diffrn_ambient_temperature      250.15
_diffrn_detector                 'PHOTON III'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_type              'Incoatec I\ms Diamond'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2923
_reflns_number_total             2926
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         4.929
_refine_diff_density_min         -1.735
_refine_diff_density_rms         0.193
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         2926
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0372
_refine_ls_restrained_S_all      1.103
_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)+(0.0387P)²+100.8906P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.0939
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 O00N, O00G, O00F, O00C, O00H, O00S
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
O00N \\sim O00H \\sim O00S \\sim O00G: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.02
4. Others
 Fixed U11: O00N(0.024623)
 Fixed U22: O00N(0.02069)
 Fixed U33: O00N(0.0384)
5.a Aromatic/amide H refined with riding coordinates:
 C00P(H00P), C012(H012), C013(H013), C018(H018), C01F(H01F), C01K(H01K)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Bi01 Bi 0.50503(2) 0.89567(4) 0.60061(2) 0.02055(13) Uani 1 1 d . . . . .
Fe03 Fe 0.46025(4) 0.42531(17) 0.54572(7) 0.0224(3) Uani 1 1 d . . . . .
S05 S 0.11267(6) 0.3088(3) 0.54030(13) 0.0285(4) Uani 1 1 d . . . . .
S006 S 0.43553(5) 0.2187(3) 0.72681(11) 0.0212(4) Uani 1 1 d . . . . .
O008 O 0.52209(16) 0.8504(8) 0.4731(3) 0.0216(11) Uani 1 1 d . . . . .
O009 O 0.45022(16) 0.7209(8) 0.5635(3) 0.0267(12) Uani 1 1 d . . . . .
O00B O 0.51996(15) 0.5313(8) 0.5732(3) 0.0211(11) Uani 1 1 d . . . . .
O00C O 0.44249(16) 0.0140(9) 0.6965(4) 0.0290(12) Uani 1 1 d . U . . .
O00F O 0.44860(17) 0.2511(9) 0.8134(3) 0.0274(12) Uani 1 1 d . U . . .
O00G O 0.45449(17) 0.3756(8) 0.6738(4) 0.0264(12) Uani 1 1 d . U . . .
O00H O 0.09226(17) 0.3160(11) 0.6171(4) 0.0353(14) Uani 1 1 d . U . . .
O00M O 0.29894(19) -0.1185(10) 0.5904(5) 0.0423(17) Uani 1 1 d . . . . .
O00N O 0.40386(17) 0.3600(8) 0.5151(4) 0.02790(10) Uani 1 1 d . U . . .
O00O O 0.24690(19) 0.6095(10) 0.6967(4) 0.0400(16) Uani 1 1 d . . . . .
O00S O 0.11422(18) 0.5006(10) 0.4976(4) 0.0396(15) Uani 1 1 d . U . . .
C1 C 0.3828(2) 0.2740(13) 0.7148(5) 0.0231(16) Uani 1 1 d . . . . .
C00P C 0.1904(3) 0.3647(14) 0.6039(6) 0.0309(19) Uani 1 1 d . . . . .
H00P H 0.181560 0.495633 0.618900 0.037 Uiso 1 1 calc R . . . .
C00Y C 0.3156(2) 0.1909(13) 0.6615(5) 0.0236(16) Uani 1 1 d . . . . .
C010 C 0.2308(2) 0.3035(14) 0.6229(5) 0.0260(17) Uani 1 1 d . . . . .
C011 C 0.2868(2) 0.0456(13) 0.6149(5) 0.0263(17) Uani 1 1 d . . . . .
C012 C 0.3562(2) 0.1352(12) 0.6767(5) 0.0244(16) Uani 1 1 d . . . . .
H012 H 0.365235 0.005012 0.661279 0.029 Uiso 1 1 calc R . . . .
C013 C 0.2164(3) -0.0205(15) 0.5569(6) 0.035(2) Uani 1 1 d . . . . .
H013 H 0.225221 -0.150790 0.540834 0.042 Uiso 1 1 calc R . . . .
C014 C 0.2439(2) 0.1123(13) 0.5985(5) 0.0279(18) Uani 1 1 d . . . . .
C018 C 0.3298(3) 0.5205(15) 0.7250(6) 0.034(2) Uani 1 1 d . . . . .
H018 H 0.320900 0.650152 0.741678 0.041 Uiso 1 1 calc R . . . .
C019 C 0.2588(3) 0.4474(13) 0.6704(5) 0.0272(17) Uani 1 1 d . . . . .
C01A C 0.3021(2) 0.3842(13) 0.6854(5) 0.0261(17) Uani 1 1 d . . . . .
C01B C 0.1639(2) 0.2286(14) 0.5628(5) 0.0290(18) Uani 1 1 d . . . . .
C01F C 0.1765(3) 0.0365(16) 0.5389(6) 0.037(2) Uani 1 1 d . . . . .
H01F H 0.158158 -0.053887 0.510754 0.044 Uiso 1 1 calc R . . . .
C01K C 0.3701(2) 0.4655(14) 0.7397(6) 0.0327(19) Uani 1 1 d . . . . .
H01K H 0.388770 0.557039 0.766320 0.039 Uiso 1 1 calc R . . . .
O1 O 0.500000 0.6829(15) 0.750000 0.041(2) Uani 1 2 d S 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
Bi01 Bi01 3.4877(6) 5_676 ?
Bi01 O008 2.167(5) . ?
Bi01 O008 2.192(5) 5_676 ?
Bi01 O009 2.187(5) . ?
Bi01 O00B 2.477(5) . ?
Bi01 O00C 2.753(5) 1_565 ?
Bi01 O1 2.776(5) . ?
Fe03 O008 1.923(5) 5_666 ?
Fe03 O009 1.984(6) . ?
Fe03 O00B 2.105(5) . ?
Fe03 O00B 2.065(5) 5_666 ?
Fe03 O00G 2.091(6) . ?
Fe03 O00N 1.938(5) . ?
S05 O00H 1.436(6) . ?
S05 O00N 1.496(6) 7_556 ?
S05 O00S 1.430(7) . ?
S05 C01B 1.781(8) . ?
S006 O00C 1.446(6) . ?
S006 O00F 1.439(6) . ?
S006 O00G 1.491(6) . ?
S006 C1 1.772(7) . ?
O00M C011 1.217(10) . ?
O00O C019 1.214(10) . ?
C1 C012 1.377(11) . ?
C1 C01K 1.386(12) . ?
C00P H00P 0.9400 . ?
C00P C010 1.405(12) . ?
C00P C01B 1.384(13) . ?
C00Y C011 1.505(11) . ?
C00Y C012 1.392(11) . ?
C00Y C01A 1.400(12) . ?
C010 C014 1.386(12) . ?
C010 C019 1.491(12) . ?
C011 C014 1.489(11) . ?
C012 H012 0.9400 . ?
C013 H013 0.9400 . ?
C013 C014 1.392(13) . ?
C013 C01F 1.379(12) . ?
C018 H018 0.9400 . ?
C018 C01A 1.397(12) . ?
C018 C01K 1.383(12) . ?
C019 C01A 1.490(11) . ?
C01B C01F 1.384(14) . ?
C01F H01F 0.9400 . ?
C01K H01K 0.9400 . ?

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
O008 Bi01 Bi01 37.11(14) . 5_676 ?
O008 Bi01 Bi01 36.60(13) 5_676 5_676 ?
O008 Bi01 O008 73.7(2) . 5_676 ?
O008 Bi01 O009 86.1(2) . . ?
O008 Bi01 O00B 68.68(18) . . ?
O008 Bi01 O00B 135.38(18) 5_676 . ?
O008 Bi01 O00C 78.00(18) 5_676 1_565 ?
O008 Bi01 O00C 143.92(18) . 1_565 ?
O008 Bi01 O1 140.6(2) . . ?
O008 Bi01 O1 142.82(18) 5_676 . ?
O009 Bi01 Bi01 85.72(15) . 5_676 ?
O009 Bi01 O008 87.0(2) . 5_676 ?
O009 Bi01 O00B 67.62(19) . . ?
O009 Bi01 O00C 70.36(19) . 1_565 ?
O009 Bi01 O1 83.03(17) . . ?
O00B Bi01 Bi01 102.80(12) . 5_676 ?
O00B Bi01 O00C 122.16(17) . 1_565 ?
O00B Bi01 O1 72.1(2) . . ?
O00C Bi01 Bi01 111.80(12) 1_565 5_676 ?
O00C Bi01 O1 64.90(17) 1_565 . ?
O1 Bi01 Bi01 168.72(10) . 5_676 ?
O008 Fe03 O009 171.8(2) 5_666 . ?
O008 Fe03 O00B 93.0(2) 5_666 . ?
O008 Fe03 O00B 82.5(2) 5_666 5_666 ?
O008 Fe03 O00G 93.1(2) 5_666 . ?
O008 Fe03 O00N 92.8(2) 5_666 . ?
O009 Fe03 O00B 93.6(2) . 5_666 ?
O009 Fe03 O00B 79.1(2) . . ?
O009 Fe03 O00G 89.1(2) . . ?
O00B Fe03 O00B 78.6(2) 5_666 . ?
O00B Fe03 O00G 166.8(2) 5_666 . ?
O00G Fe03 O00B 89.3(2) . . ?
O00N Fe03 O009 94.9(2) . . ?
O00N Fe03 O00B 98.7(2) . 5_666 ?
O00N Fe03 O00B 173.2(2) . . ?
O00N Fe03 O00G 93.9(2) . . ?
O00H S05 O00N 110.9(4) . 7_556 ?
O00H S05 C01B 108.9(4) . . ?
O00N S05 C01B 102.0(4) 7_556 . ?
O00S S05 O00H 114.3(4) . . ?
O00S S05 O00N 112.8(4) . 7_556 ?
O00S S05 C01B 107.0(4) . . ?
O00C S006 O00G 111.5(3) . . ?
O00C S006 C1 109.1(4) . . ?
O00F S006 O00C 114.4(3) . . ?
O00F S006 O00G 109.5(3) . . ?
O00F S006 C1 107.8(3) . . ?
O00G S006 C1 103.9(4) . . ?
Bi01 O008 Bi01 106.3(2) . 5_676 ?
Fe03 O008 Bi01 111.9(2) 5_666 . ?
Fe03 O008 Bi01 138.0(3) 5_666 5_676 ?
Fe03 O009 Bi01 113.9(3) . . ?
Fe03 O00B Bi01 99.2(2) . . ?
Fe03 O00B Bi01 96.2(2) 5_666 . ?
Fe03 O00B Fe03 101.4(2) 5_666 . ?
S006 O00C Bi01 125.9(3) . 1_545 ?
S006 O00G Fe03 136.8(3) . . ?
S05 O00N Fe03 128.3(4) 7_556 . ?
C012 C1 S006 120.4(6) . . ?
C012 C1 C01K 121.8(7) . . ?
C01K C1 S006 117.6(6) . . ?
C010 C00P H00P 120.6 . . ?
C01B C00P H00P 120.6 . . ?
C01B C00P C010 118.8(8) . . ?
C012 C00Y C011 119.3(7) . . ?
C012 C00Y C01A 120.4(7) . . ?
C01A C00Y C011 120.3(7) . . ?
C00P C010 C019 118.5(8) . . ?
C014 C010 C00P 120.1(8) . . ?
C014 C010 C019 121.3(7) . . ?
O00M C011 C00Y 120.5(7) . . ?
O00M C011 C014 121.8(8) . . ?
C014 C011 C00Y 117.7(7) . . ?
C1 C012 C00Y 118.9(7) . . ?
C1 C012 H012 120.6 . . ?
C00Y C012 H012 120.6 . . ?
C014 C013 H013 119.6 . . ?
C01F C013 H013 119.6 . . ?
C01F C013 C014 120.8(9) . . ?
C010 C014 C011 121.5(8) . . ?
C010 C014 C013 119.6(8) . . ?
C013 C014 C011 118.9(8) . . ?
C01A C018 H018 119.9 . . ?
C01K C018 H018 119.9 . . ?
C01K C018 C01A 120.2(8) . . ?
O00O C019 C010 121.6(8) . . ?
O00O C019 C01A 120.9(8) . . ?
C01A C019 C010 117.5(7) . . ?
C00Y C01A C019 121.5(7) . . ?
C018 C01A C00Y 119.4(8) . . ?
C018 C01A C019 119.1(8) . . ?
C00P C01B S05 118.0(7) . . ?
C00P C01B C01F 121.5(7) . . ?
C01F C01B S05 120.6(6) . . ?
C013 C01F C01B 119.1(8) . . ?
C013 C01F H01F 120.4 . . ?
C01B C01F H01F 120.4 . . ?
C1 C01K H01K 120.3 . . ?
C018 C01K C1 119.3(8) . . ?
C018 C01K H01K 120.3 . . ?

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
S05 C01B C01F C013 179.7(7) . . . . ?
S006 C1 C012 C00Y -174.2(6) . . . . ?
S006 C1 C01K C018 174.7(7) . . . . ?
O00C S006 O00G Fe03 41.7(6) . . . . ?
O00C S006 C1 C012 -3.6(8) . . . . ?
O00C S006 C1 C01K -179.3(7) . . . . ?
O00F S006 O00C Bi01 -101.3(4) . . . 1_545 ?
O00F S006 O00G Fe03 169.3(5) . . . . ?
O00F S006 C1 C012 -128.5(7) . . . . ?
O00F S006 C1 C01K 55.9(8) . . . . ?
O00G S006 O00C Bi01 23.6(5) . . . 1_545 ?
O00G S006 C1 C012 115.3(7) . . . . ?
O00G S006 C1 C01K -60.3(7) . . . . ?
O00H S05 C01B C00P -71.6(8) . . . . ?
O00H S05 C01B C01F 109.0(8) . . . . ?
O00M C011 C014 C010 -176.7(8) . . . . ?
O00M C011 C014 C013 2.7(13) . . . . ?
O00N S05 C01B C00P 171.1(7) 7_556 . . . ?
O00N S05 C01B C01F -8.3(8) 7_556 . . . ?
O00O C019 C01A C00Y 174.7(8) . . . . ?
O00O C019 C01A C018 -4.7(13) . . . . ?
O00S S05 C01B C00P 52.5(8) . . . . ?
O00S S05 C01B C01F -126.9(8) . . . . ?
C1 S006 O00C Bi01 137.8(4) . . . 1_545 ?
C1 S006 O00G Fe03 -75.7(6) . . . . ?
C00P C010 C014 C011 177.8(8) . . . . ?
C00P C010 C014 C013 -1.6(13) . . . . ?
C00P C010 C019 O00O 4.2(13) . . . . ?
C00P C010 C019 C01A -176.5(8) . . . . ?
C00P C01B C01F C013 0.3(14) . . . . ?
C00Y C011 C014 C010 1.8(12) . . . . ?
C00Y C011 C014 C013 -178.9(8) . . . . ?
C010 C00P C01B S05 179.4(6) . . . . ?
C010 C00P C01B C01F -1.2(13) . . . . ?
C010 C019 C01A C00Y -4.7(12) . . . . ?
C010 C019 C01A C018 176.0(8) . . . . ?
C011 C00Y C012 C1 176.1(7) . . . . ?
C011 C00Y C01A C018 -176.9(8) . . . . ?
C011 C00Y C01A C019 3.7(12) . . . . ?
C012 C1 C01K C018 -0.9(14) . . . . ?
C012 C00Y C011 O00M -0.4(12) . . . . ?
C012 C00Y C011 C014 -178.9(8) . . . . ?
C012 C00Y C01A C018 -0.2(12) . . . . ?
C012 C00Y C01A C019 -179.6(8) . . . . ?
C014 C010 C019 O00O -175.1(8) . . . . ?
C014 C010 C019 C01A 4.2(12) . . . . ?
C014 C013 C01F C01B 0.0(15) . . . . ?
C019 C010 C014 C011 -2.9(13) . . . . ?
C019 C010 C014 C013 177.7(8) . . . . ?
C01A C00Y C011 O00M 176.4(8) . . . . ?
C01A C00Y C011 C014 -2.2(12) . . . . ?
C01A C00Y C012 C1 -0.7(12) . . . . ?
C01A C018 C01K C1 0.0(14) . . . . ?
C01B C00P C010 C014 1.8(12) . . . . ?
C01B C00P C010 C019 -177.5(8) . . . . ?
C01F C013 C014 C010 0.7(14) . . . . ?
C01F C013 C014 C011 -178.7(9) . . . . ?
C01K C1 C012 C00Y 1.2(12) . . . . ?
C01K C018 C01A C00Y 0.6(14) . . . . ?
C01K C018 C01A C019 179.9(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
