# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_srpx19a_0m
_database_code_depnum_ccdc_archive 'CCDC 2451991'
loop_
_audit_author_name
_audit_author_address
'Sascha Reith'
;Philipps University Marburg
Germany
;
_audit_update_record             
;
2025-11-11 deposited with the CCDC.	2025-12-22 downloaded from the CCDC.
;
_audit_creation_date             2025-05-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H66 Bi P3'
_chemical_formula_sum            'C36 H66 Bi P3'
_chemical_formula_weight         800.77
_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 0.0033 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'
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                   10.975(2)
_cell_length_b                   13.652(4)
_cell_length_c                   14.195(4)
_cell_angle_alpha                98.330(17)
_cell_angle_beta                 105.443(14)
_cell_angle_gamma                109.025(15)
_cell_volume                     1874.4(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9998
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      29.823
_cell_measurement_theta_min      2.429
_shelx_estimated_absorpt_T_max   0.790
_shelx_estimated_absorpt_T_min   0.669
_exptl_absorpt_coefficient_mu    4.853
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0912 before and 0.0688 after correction.
The Ratio of minimum to maximum transmission is 0.8733.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.051
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            46698
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.937
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8-Quest'
_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                6095
_reflns_number_total             6588
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         5.371
_refine_diff_density_min         -3.389
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6588
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0427
_refine_ls_restrained_S_all      1.154
_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)+(0.0343P)²+16.0491P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1002
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13), C1(H1), C25(H25), C19(H19), C7(H7), C31(H31)
2.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C21(H21A,H21B), C20(H20A,H20B), C12(H12A,H12B), C8(H8A,H8B),
 C28(H28A,H28B), C17(H17A,H17B), C16(H16A,H16B), C14(H14A,H14B), C24(H24A,H24B),
  C32(H32A,H32B), C23(H23A,H23B), C11(H11A,H11B), C6(H6A,H6B), C2(H2A,H2B),
 C29(H29A,H29B), C26(H26A,H26B), C9(H9A,H9B), C30(H30A,H30B), C10(H10A,H10B),
 C27(H27A,H27B), C5(H5A,H5B), C22(H22A,H22B), C15(H15A,H15B), C3(H3A,H3B),
 C36(H36A,H36B), C35(H35A,H35B), C34(H34A,H34B), C4(H4A,H4B), C33(H33A,H33B)
;
_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 0.55214(3) 0.37156(2) 0.28715(2) 0.01426(9) Uani 1 1 d . . . A 1
P3 P 0.40788(18) 0.16920(13) 0.18847(13) 0.0170(4) Uani 1 1 d . . . A 1
P2 P 0.57110(18) 0.44144(14) 0.12524(13) 0.0175(4) Uani 1 1 d . . . A 1
P1 P 0.79482(18) 0.36136(13) 0.36472(13) 0.0165(4) Uani 1 1 d . . . A 1
C13 C 0.6772(7) 0.3826(5) 0.0703(5) 0.0185(14) Uani 1 1 d . . . A 1
H13 H 0.750680 0.376991 0.126097 0.022 Uiso 1 1 calc R U . A 1
C18 C 0.7420(8) 0.4517(6) 0.0074(5) 0.0225(15) Uani 1 1 d . . . A 1
H18A H 0.670180 0.465462 -0.041412 0.027 Uiso 1 1 calc R U . A 1
H18B H 0.809672 0.521621 0.052593 0.027 Uiso 1 1 calc R U . A 1
C21 C 0.9187(8) 0.7258(6) 0.2984(5) 0.0244(16) Uani 1 1 d . . . A 1
H21A H 1.008959 0.737768 0.346829 0.029 Uiso 1 1 calc R U . A 1
H21B H 0.933995 0.755678 0.241150 0.029 Uiso 1 1 calc R U . A 1
C20 C 0.8326(7) 0.6050(5) 0.2595(5) 0.0201(14) Uani 1 1 d . . . A 1
H20A H 0.878772 0.569730 0.223209 0.024 Uiso 1 1 calc R U . A 1
H20B H 0.824379 0.573843 0.317320 0.024 Uiso 1 1 calc R U . A 1
C12 C 0.8165(7) 0.5038(5) 0.5352(5) 0.0212(15) Uani 1 1 d . . . A 1
H12A H 0.895913 0.552904 0.522475 0.025 Uiso 1 1 calc R U . A 1
H12B H 0.733398 0.512149 0.495014 0.025 Uiso 1 1 calc R U . A 1
C8 C 0.6897(8) 0.3104(5) 0.5275(5) 0.0207(15) Uani 1 1 d . . . A 1
H8A H 0.600147 0.308529 0.486464 0.025 Uiso 1 1 calc R U . A 1
H8B H 0.689609 0.237393 0.510744 0.025 Uiso 1 1 calc R U . A 1
C1 C 0.7705(7) 0.2166(5) 0.3305(5) 0.0181(14) Uani 1 1 d . . . A 1
H1 H 0.683399 0.171187 0.338347 0.022 Uiso 1 1 calc R U . A 1
C25 C 0.2356(7) 0.1695(5) 0.1204(5) 0.0186(14) Uani 1 1 d . . . A 1
H25 H 0.165523 0.108158 0.131388 0.022 Uiso 1 1 calc R U . A 1
C19 C 0.6903(7) 0.5846(5) 0.1884(5) 0.0205(15) Uani 1 1 d . . . A 1
H19 H 0.704409 0.619687 0.132883 0.025 Uiso 1 1 calc R U . A 1
C28 C 0.0400(8) 0.2332(6) -0.0213(6) 0.0255(16) Uani 1 1 d . . . A 1
H28A H -0.055870 0.220747 -0.059000 0.031 Uiso 1 1 calc R U . A 1
H28B H 0.100780 0.295212 -0.037137 0.031 Uiso 1 1 calc R U . A 1
C17 C 0.8125(8) 0.3985(6) -0.0498(6) 0.0254(16) Uani 1 1 d . . . A 1
H17A H 0.892255 0.393620 -0.000834 0.030 Uiso 1 1 calc R U . A 1
H17B H 0.846648 0.443285 -0.093323 0.030 Uiso 1 1 calc R U . A 1
C16 C 0.7163(8) 0.2865(6) -0.1150(5) 0.0235(16) Uani 1 1 d . . . A 1
H16A H 0.641843 0.291768 -0.168935 0.028 Uiso 1 1 calc R U . A 1
H16B H 0.767267 0.252935 -0.147597 0.028 Uiso 1 1 calc R U . A 1
C14 C 0.5820(7) 0.2706(5) 0.0035(5) 0.0197(14) Uani 1 1 d . . . A 1
H14A H 0.503750 0.275743 -0.046772 0.024 Uiso 1 1 calc R U . A 1
H14B H 0.545492 0.225213 0.045862 0.024 Uiso 1 1 calc R U . A 1
C24 C 0.6198(8) 0.6421(6) 0.2430(6) 0.0243(16) Uani 1 1 d . . . A 1
H24A H 0.528488 0.629807 0.195964 0.029 Uiso 1 1 calc R U . A 1
H24B H 0.606618 0.611700 0.300512 0.029 Uiso 1 1 calc R U . A 1
C7 C 0.8037(7) 0.3882(5) 0.5005(5) 0.0198(14) Uani 1 1 d . . . A 1
H7 H 0.891218 0.384248 0.540514 0.024 Uiso 1 1 calc R U . A 1
C32 C 0.3003(8) 0.1549(6) 0.3567(5) 0.0243(16) Uani 1 1 d . . . A 1
H32A H 0.346176 0.233702 0.382968 0.029 Uiso 1 1 calc R U . A 1
H32B H 0.206833 0.138299 0.310608 0.029 Uiso 1 1 calc R U . A 1
C23 C 0.7039(8) 0.7618(6) 0.2818(6) 0.0272(17) Uani 1 1 d . . . A 1
H23A H 0.709497 0.793487 0.223888 0.033 Uiso 1 1 calc R U . A 1
H23B H 0.658212 0.796093 0.319529 0.033 Uiso 1 1 calc R U . A 1
C11 C 0.8346(8) 0.5346(6) 0.6470(5) 0.0259(16) Uani 1 1 d . . . A 1
H11A H 0.922280 0.533218 0.687764 0.031 Uiso 1 1 calc R U . A 1
H11B H 0.838050 0.608471 0.665572 0.031 Uiso 1 1 calc R U . A 1
C6 C 0.8900(8) 0.1979(6) 0.3978(5) 0.0225(15) Uani 1 1 d . . . A 1
H6A H 0.891384 0.212661 0.468580 0.027 Uiso 1 1 calc R U . A 1
H6B H 0.976775 0.248327 0.395331 0.027 Uiso 1 1 calc R U . A 1
C31 C 0.3802(7) 0.1136(5) 0.2980(5) 0.0204(15) Uani 1 1 d . . . A 1
H31 H 0.473264 0.132568 0.347757 0.024 Uiso 1 1 calc R U . A 1
C2 C 0.7618(7) 0.1877(6) 0.2197(5) 0.0214(15) Uani 1 1 d . . . A 1
H2A H 0.681430 0.196991 0.176322 0.026 Uiso 1 1 calc R U . A 1
H2B H 0.844665 0.237117 0.211107 0.026 Uiso 1 1 calc R U . A 1
C29 C 0.0635(8) 0.2576(6) 0.0921(6) 0.0296(17) Uani 1 1 d . . . A 1
H29A H 0.050237 0.324715 0.113155 0.036 Uiso 1 1 calc R U . A 1
H29B H -0.004509 0.199018 0.106594 0.036 Uiso 1 1 calc R U . A 1
C26 C 0.2120(8) 0.1463(6) 0.0067(5) 0.0261(16) Uani 1 1 d . . . A 1
H26A H 0.280197 0.205258 -0.007176 0.031 Uiso 1 1 calc R U . A 1
H26B H 0.225205 0.079328 -0.015000 0.031 Uiso 1 1 calc R U . A 1
C9 C 0.7081(8) 0.3431(6) 0.6396(5) 0.0266(16) Uani 1 1 d . . . A 1
H9A H 0.792203 0.336667 0.680473 0.032 Uiso 1 1 calc R U . A 1
H9B H 0.629520 0.294109 0.653269 0.032 Uiso 1 1 calc R U . A 1
C30 C 0.2076(8) 0.2696(6) 0.1528(5) 0.0239(16) Uani 1 1 d . . . A 1
H30A H 0.218426 0.282578 0.225594 0.029 Uiso 1 1 calc R U . A 1
H30B H 0.275444 0.332376 0.143196 0.029 Uiso 1 1 calc R U . A 1
C10 C 0.7182(8) 0.4585(6) 0.6707(5) 0.0270(17) Uani 1 1 d . . . A 1
H10A H 0.631227 0.463869 0.634021 0.032 Uiso 1 1 calc R U . A 1
H10B H 0.733697 0.478615 0.744023 0.032 Uiso 1 1 calc R U . A 1
C27 C 0.0691(8) 0.1348(6) -0.0537(6) 0.0266(16) Uani 1 1 d . . . A 1
H27A H 0.058892 0.122636 -0.126311 0.032 Uiso 1 1 calc R U . A 1
H27B H 0.001122 0.071522 -0.044832 0.032 Uiso 1 1 calc R U . A 1
C5 C 0.8796(8) 0.0821(5) 0.3644(6) 0.0254(16) Uani 1 1 d . . . A 1
H5A H 0.960864 0.073561 0.407401 0.030 Uiso 1 1 calc R U . A 1
H5B H 0.797361 0.031754 0.373032 0.030 Uiso 1 1 calc R U . A 1
C22 C 0.8470(8) 0.7837(6) 0.3505(6) 0.0263(16) Uani 1 1 d . . . A 1
H22A H 0.841799 0.759928 0.412440 0.032 Uiso 1 1 calc R U . A 1
H22B H 0.901529 0.861778 0.370742 0.032 Uiso 1 1 calc R U . A 1
C15 C 0.6557(8) 0.2174(5) -0.0519(5) 0.0221(15) Uani 1 1 d . . . A 1
H15A H 0.729322 0.206507 -0.002030 0.027 Uiso 1 1 calc R U . A 1
H15B H 0.590116 0.146317 -0.096090 0.027 Uiso 1 1 calc R U . A 1
C3 C 0.7496(8) 0.0731(6) 0.1862(5) 0.0277(17) Uani 1 1 d . . . A 1
H3A H 0.747496 0.057998 0.115282 0.033 Uiso 1 1 calc R U . A 1
H3B H 0.663042 0.023132 0.189398 0.033 Uiso 1 1 calc R U . A 1
C36 C 0.3174(9) -0.0077(6) 0.2627(6) 0.0294(17) Uani 1 1 d . . . A 1
H36A H 0.225430 -0.030380 0.211859 0.035 Uiso 1 1 calc R U . A 1
H36B H 0.374586 -0.032763 0.229709 0.035 Uiso 1 1 calc R U . A 1
C35 C 0.3052(11) -0.0598(7) 0.3488(7) 0.041(2) Uani 1 1 d . . . A 1
H35A H 0.397825 -0.045109 0.395268 0.049 Uiso 1 1 calc R U . A 1
H35B H 0.257537 -0.138373 0.321447 0.049 Uiso 1 1 calc R U . A 1
C34 C 0.2269(11) -0.0180(7) 0.4068(7) 0.044(2) Uani 1 1 d . . . A 1
H34A H 0.225932 -0.049819 0.465118 0.053 Uiso 1 1 calc R U . A 1
H34B H 0.131077 -0.040042 0.362386 0.053 Uiso 1 1 calc R U . A 1
C4 C 0.8707(8) 0.0554(6) 0.2541(6) 0.0268(17) Uani 1 1 d . . . A 1
H4A H 0.859582 -0.020204 0.232829 0.032 Uiso 1 1 calc R U . A 1
H4B H 0.956576 0.101354 0.246655 0.032 Uiso 1 1 calc R U . A 1
C33 C 0.2918(9) 0.1036(6) 0.4443(6) 0.0335(19) Uani 1 1 d . . . A 1
H33A H 0.384809 0.125392 0.493523 0.040 Uiso 1 1 calc R U . A 1
H33B H 0.236657 0.129057 0.479288 0.040 Uiso 1 1 calc R U . 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 P3 2.6357(19) . ?
Bi1 P2 2.6451(18) . ?
Bi1 P1 2.6553(18) . ?
P3 C25 1.882(7) . ?
P3 C31 1.879(7) . ?
P2 C13 1.877(7) . ?
P2 C19 1.880(7) . ?
P1 C1 1.877(7) . ?
P1 C7 1.879(7) . ?
C13 H13 1.0000 . ?
C13 C18 1.529(9) . ?
C13 C14 1.530(9) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C17 1.523(10) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C20 1.536(9) . ?
C21 C22 1.527(10) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C19 1.527(10) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C7 1.532(9) . ?
C12 C11 1.523(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.532(10) . ?
C8 C9 1.529(9) . ?
C1 H1 1.0000 . ?
C1 C6 1.523(10) . ?
C1 C2 1.535(9) . ?
C25 H25 1.0000 . ?
C25 C26 1.531(9) . ?
C25 C30 1.529(9) . ?
C19 H19 1.0000 . ?
C19 C24 1.535(10) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.528(10) . ?
C28 C27 1.514(10) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C16 1.525(11) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.513(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.535(9) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C23 1.521(10) . ?
C7 H7 1.0000 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C31 1.534(9) . ?
C32 C33 1.523(10) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C22 1.517(11) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C10 1.513(11) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.542(9) . ?
C31 H31 1.0000 . ?
C31 C36 1.517(10) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.518(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.528(10) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.518(10) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.532(10) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C4 1.525(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.532(11) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C35 1.514(11) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C34 1.517(12) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C33 1.523(12) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?

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
P3 Bi1 P2 95.62(6) . . ?
P3 Bi1 P1 99.69(6) . . ?
P2 Bi1 P1 102.82(6) . . ?
C25 P3 Bi1 103.2(2) . . ?
C31 P3 Bi1 98.6(2) . . ?
C31 P3 C25 103.1(3) . . ?
C13 P2 Bi1 108.3(2) . . ?
C13 P2 C19 103.5(3) . . ?
C19 P2 Bi1 99.4(2) . . ?
C1 P1 Bi1 107.1(2) . . ?
C1 P1 C7 104.2(3) . . ?
C7 P1 Bi1 96.9(2) . . ?
P2 C13 H13 109.6 . . ?
C18 C13 P2 110.8(5) . . ?
C18 C13 H13 109.6 . . ?
C18 C13 C14 110.0(6) . . ?
C14 C13 P2 107.3(5) . . ?
C14 C13 H13 109.6 . . ?
C13 C18 H18A 109.2 . . ?
C13 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C17 C18 C13 112.0(6) . . ?
C17 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H21A C21 H21B 108.0 . . ?
C20 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
C22 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C22 C21 C20 111.0(6) . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C19 C20 C21 110.5(6) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H12A C12 H12B 107.9 . . ?
C7 C12 H12A 109.2 . . ?
C7 C12 H12B 109.2 . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
C11 C12 C7 112.0(6) . . ?
H8A C8 H8B 108.0 . . ?
C7 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
C9 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
C9 C8 C7 111.6(6) . . ?
P1 C1 H1 109.6 . . ?
C6 C1 P1 110.6(5) . . ?
C6 C1 H1 109.6 . . ?
C6 C1 C2 109.9(5) . . ?
C2 C1 P1 107.6(5) . . ?
C2 C1 H1 109.6 . . ?
P3 C25 H25 106.9 . . ?
C26 C25 P3 108.9(5) . . ?
C26 C25 H25 106.9 . . ?
C30 C25 P3 117.5(5) . . ?
C30 C25 H25 106.9 . . ?
C30 C25 C26 109.3(6) . . ?
P2 C19 H19 106.3 . . ?
C20 C19 P2 117.7(5) . . ?
C20 C19 H19 106.3 . . ?
C20 C19 C24 109.9(6) . . ?
C24 C19 P2 109.6(5) . . ?
C24 C19 H19 106.3 . . ?
H28A C28 H28B 108.1 . . ?
C29 C28 H28A 109.6 . . ?
C29 C28 H28B 109.6 . . ?
C27 C28 H28A 109.6 . . ?
C27 C28 H28B 109.6 . . ?
C27 C28 C29 110.2(6) . . ?
C18 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
C18 C17 C16 111.9(6) . . ?
H17A C17 H17B 107.9 . . ?
C16 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C15 C16 C17 110.8(6) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C13 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
C13 C14 C15 112.0(6) . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C19 C24 H24A 109.4 . . ?
C19 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C23 C24 C19 111.3(6) . . ?
C23 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
P1 C7 H7 106.5 . . ?
C12 C7 P1 108.7(5) . . ?
C12 C7 C8 110.8(6) . . ?
C12 C7 H7 106.5 . . ?
C8 C7 P1 117.3(5) . . ?
C8 C7 H7 106.5 . . ?
H32A C32 H32B 108.0 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C33 C32 C31 110.9(6) . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 108.0 . . ?
C22 C23 C24 110.9(6) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C10 C11 C12 111.0(6) . . ?
C10 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C1 C6 H6A 109.3 . . ?
C1 C6 H6B 109.3 . . ?
C1 C6 C5 111.5(6) . . ?
H6A C6 H6B 108.0 . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
P3 C31 H31 106.1 . . ?
C32 C31 P3 118.3(5) . . ?
C32 C31 H31 106.1 . . ?
C36 C31 P3 108.7(5) . . ?
C36 C31 C32 110.6(6) . . ?
C36 C31 H31 106.1 . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 107.9 . . ?
C3 C2 C1 111.7(6) . . ?
C3 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
C28 C29 H29A 109.4 . . ?
C28 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 C28 111.3(6) . . ?
C30 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
C25 C26 H26A 109.3 . . ?
C25 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
C27 C26 C25 111.6(6) . . ?
C27 C26 H26A 109.3 . . ?
C27 C26 H26B 109.3 . . ?
C8 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
C8 C9 C10 111.2(6) . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C25 C30 H30A 109.3 . . ?
C25 C30 H30B 109.3 . . ?
C29 C30 C25 111.6(6) . . ?
C29 C30 H30A 109.3 . . ?
C29 C30 H30B 109.3 . . ?
H30A C30 H30B 108.0 . . ?
C11 C10 C9 110.4(6) . . ?
C11 C10 H10A 109.6 . . ?
C11 C10 H10B 109.6 . . ?
C9 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C28 C27 C26 112.0(6) . . ?
C28 C27 H27A 109.2 . . ?
C28 C27 H27B 109.2 . . ?
C26 C27 H27A 109.2 . . ?
C26 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C6 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
C4 C5 C6 110.5(6) . . ?
C4 C5 H5A 109.6 . . ?
C4 C5 H5B 109.6 . . ?
C21 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C23 C22 C21 111.7(6) . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H22A C22 H22B 107.9 . . ?
C16 C15 C14 110.4(6) . . ?
C16 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
C14 C15 H15A 109.6 . . ?
C14 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
C2 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
C2 C3 C4 110.4(6) . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
C31 C36 H36A 109.1 . . ?
C31 C36 H36B 109.1 . . ?
H36A C36 H36B 107.9 . . ?
C35 C36 C31 112.4(6) . . ?
C35 C36 H36A 109.1 . . ?
C35 C36 H36B 109.1 . . ?
C36 C35 H35A 109.4 . . ?
C36 C35 H35B 109.4 . . ?
C36 C35 C34 111.3(7) . . ?
H35A C35 H35B 108.0 . . ?
C34 C35 H35A 109.4 . . ?
C34 C35 H35B 109.4 . . ?
C35 C34 H34A 109.4 . . ?
C35 C34 H34B 109.4 . . ?
C35 C34 C33 111.1(7) . . ?
H34A C34 H34B 108.0 . . ?
C33 C34 H34A 109.4 . . ?
C33 C34 H34B 109.4 . . ?
C5 C4 C3 110.7(6) . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C34 C33 C32 110.7(7) . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?

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 P3 C25 C26 111.5(4) . . . . ?
Bi1 P3 C25 C30 -13.3(6) . . . . ?
Bi1 P3 C31 C32 62.0(6) . . . . ?
Bi1 P3 C31 C36 -170.8(5) . . . . ?
Bi1 P2 C13 C18 -156.3(4) . . . . ?
Bi1 P2 C13 C14 83.6(4) . . . . ?
Bi1 P2 C19 C20 61.4(5) . . . . ?
Bi1 P2 C19 C24 -65.0(5) . . . . ?
Bi1 P1 C1 C6 -162.0(4) . . . . ?
Bi1 P1 C1 C2 77.9(5) . . . . ?
Bi1 P1 C7 C12 -67.6(5) . . . . ?
Bi1 P1 C7 C8 59.0(5) . . . . ?
P3 C25 C26 C27 174.6(5) . . . . ?
P3 C25 C30 C29 -179.2(5) . . . . ?
P3 C31 C36 C35 174.0(6) . . . . ?
P2 C13 C18 C17 -172.2(5) . . . . ?
P2 C13 C14 C15 175.9(5) . . . . ?
P2 C19 C24 C23 -171.5(5) . . . . ?
P1 C1 C6 C5 -174.3(5) . . . . ?
P1 C1 C2 C3 177.0(5) . . . . ?
C13 P2 C19 C20 -50.1(6) . . . . ?
C13 P2 C19 C24 -176.5(5) . . . . ?
C13 C18 C17 C16 54.6(8) . . . . ?
C13 C14 C15 C16 -57.2(8) . . . . ?
C18 C13 C14 C15 55.2(7) . . . . ?
C18 C17 C16 C15 -55.7(8) . . . . ?
C21 C20 C19 P2 176.3(5) . . . . ?
C21 C20 C19 C24 -57.4(7) . . . . ?
C20 C21 C22 C23 -55.2(8) . . . . ?
C20 C19 C24 C23 57.7(8) . . . . ?
C12 C11 C10 C9 57.4(8) . . . . ?
C8 C9 C10 C11 -57.0(8) . . . . ?
C1 P1 C7 C12 -177.2(5) . . . . ?
C1 P1 C7 C8 -50.6(6) . . . . ?
C1 C6 C5 C4 56.4(8) . . . . ?
C1 C2 C3 C4 -57.3(8) . . . . ?
C25 P3 C31 C32 -43.8(6) . . . . ?
C25 P3 C31 C36 83.3(6) . . . . ?
C25 C26 C27 C28 56.8(8) . . . . ?
C19 P2 C13 C18 -51.4(5) . . . . ?
C19 P2 C13 C14 -171.5(5) . . . . ?
C19 C24 C23 C22 -56.4(8) . . . . ?
C28 C29 C30 C25 -56.8(8) . . . . ?
C17 C16 C15 C14 56.4(8) . . . . ?
C14 C13 C18 C17 -53.7(8) . . . . ?
C24 C23 C22 C21 55.0(8) . . . . ?
C7 P1 C1 C6 -60.0(5) . . . . ?
C7 P1 C1 C2 179.9(5) . . . . ?
C7 C12 C11 C10 -56.5(8) . . . . ?
C7 C8 C9 C10 55.3(8) . . . . ?
C32 C31 C36 C35 -54.6(9) . . . . ?
C11 C12 C7 P1 -175.9(5) . . . . ?
C11 C12 C7 C8 53.9(8) . . . . ?
C6 C1 C2 C3 56.5(8) . . . . ?
C6 C5 C4 C3 -56.5(8) . . . . ?
C31 P3 C25 C26 -146.2(5) . . . . ?
C31 P3 C25 C30 89.0(6) . . . . ?
C31 C32 C33 C34 -56.8(9) . . . . ?
C31 C36 C35 C34 54.8(10) . . . . ?
C2 C1 C6 C5 -55.7(8) . . . . ?
C2 C3 C4 C5 57.2(8) . . . . ?
C29 C28 C27 C26 -55.5(9) . . . . ?
C26 C25 C30 C29 56.2(8) . . . . ?
C9 C8 C7 P1 -178.8(5) . . . . ?
C9 C8 C7 C12 -53.2(8) . . . . ?
C30 C25 C26 C27 -56.0(8) . . . . ?
C27 C28 C29 C30 55.3(9) . . . . ?
C22 C21 C20 C19 56.5(8) . . . . ?
C36 C35 C34 C33 -55.4(11) . . . . ?
C35 C34 C33 C32 56.7(10) . . . . ?
C33 C32 C31 P3 -178.3(5) . . . . ?
C33 C32 C31 C36 55.4(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'


# start Validation Reply Form
_vrf_PLAT971_srpx19a_0m          
;
PROBLEM: Check Calcd Resid. Dens.  1.43Ang From Bi1             5.95 eA-3  
RESPONSE: Data is only sufficient to provide a proof of connectivity
for compound 1 and not interpreted beyond this.
;
_vrf_PLAT972_srpx19a_0m          
;
PROBLEM: Check Calcd Resid. Dens.  1.74Ang From C15            -3.69 eA-3  
RESPONSE: Data is only sufficient to provide a proof of connectivity
for compound 1 and not interpreted beyond this.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_KaOb033_JL23_a
_database_code_depnum_ccdc_archive 'CCDC 2451995'
loop_
_audit_author_name
_audit_author_address
'Sascha Reith'
;Philipps University Marburg
Germany
;
_audit_update_record             
;
2025-11-11 deposited with the CCDC.	2025-12-22 downloaded from the CCDC.
;
_audit_creation_date             2024-11-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H57 Bi F3 P3'
_chemical_formula_sum            'C27 H57 Bi F3 P3'
_chemical_formula_weight         740.61
_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'
F F 0.0171 0.0103 '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'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.733(2)
_cell_length_b                   16.156(5)
_cell_length_c                   19.970(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.112(13)
_cell_angle_gamma                90
_cell_volume                     3409.1(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.535
_shelx_estimated_absorpt_T_min   0.397
_exptl_absorpt_coefficient_mu    5.342
_exptl_absorpt_correction_T_max  0.2602
_exptl_absorpt_correction_T_min  0.1806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 1.00 0.0540
1.00 -1.00 0.00 0.0840
-1.00 1.00 0.00 0.0660
1.00 0.00 1.00 0.0300
-1.00 0.00 -1.00 0.0480
-1.00 1.00 -1.00 0.0430
1.00 -1.00 1.00 0.0690
0.00 1.00 0.00 0.0600
0.00 -1.00 0.00 0.1060
0.00 0.00 1.00 0.0500
0.00 0.00 -1.00 0.0670
1.00 1.00 -1.00 0.0710
-1.00 -1.00 1.00 0.1090
1.00 1.00 1.00 0.0530
1.00 0.00 -1.00 0.0790
-1.00 0.00 1.00 0.0700

_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.134
_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            92992
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.503
_diffrn_reflns_theta_min         2.383
_diffrn_ambient_temperature      180(2)
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5964
_reflns_number_total             7031
_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+ ver. V8.40A (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40A (Bruker AXS)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_refine_diff_density_max         3.296
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         7031
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0377
_refine_ls_restrained_S_all      1.087
_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)+(0.0336P)²+14.7153P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0908
_refine_special_details          
;
 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H1(0.05) H2A(0.052) H2AB(0.052) H5A(0.11) H5B(0.11) H5C(0.11)
 H6A(0.133) H6B(0.133) H6C(0.133) H7A(0.119) H7B(0.119) H7C(0.119) H9A(0.142)
 H9B(0.142) H9C(0.142) H10A(0.149) H10B(0.149) H10C(0.149) H11A(0.135)
 H11B(0.135) H11C(0.135) H14A(0.082) H14B(0.082) H14C(0.082) H15A(0.079)
 H15B(0.079) H15C(0.079) H16A(0.095) H16B(0.095) H16C(0.095) H18A(0.091)
 H18B(0.091) H18C(0.091) H19A(0.083) H19B(0.083) H19C(0.083) H20A(0.093)
 H20B(0.093) H20C(0.093) H22A(0.116) H22B(0.116) H22C(0.116) H23A(0.121)
 H23B(0.121) H23C(0.121) H24A(0.094) H24B(0.094) H24C(0.094) H26A(0.098)
 H26B(0.098) H26C(0.098) H27A(0.11) H27B(0.11) H27C(0.11) H28A(0.115)
 H28B(0.115) H28C(0.115)
 Fixed X: H1(0.140512) H2A(0.309766) H2AB(0.265671) H5A(0.015999)
 H5B(0.120214) H5C(0.146889) H6A(0.014191) H6B(0.146631) H6C(0.106958)
 H7A(0.34645) H7B(0.317122) H7C(0.345633) H9A(0.096299) H9B(0.082934) H9C(-
 0.00628) H10A(0.365183) H10B(0.311049) H10C(0.325988) H11A(0.224468)
 H11B(0.191028) H11C(0.080056) H14A(0.600779) H14B(0.705088) H14C(0.735707)
 H15A(0.449173) H15B(0.489993) H15C(0.560362) H16A(0.796975) H16B(0.755418)
 H16C(0.696937) H18A(0.81599) H18B(0.75668) H18C(0.812043) H19A(0.572677)
 H19B(0.700554) H19C(0.704889) H20A(0.618214) H20B(0.559202) H20C(0.485021)
 H22A(0.128651) H22B(0.062332) H22C(0.163898) H23A(0.198983) H23B(0.272225)
 H23C(0.126169) H24A(0.3501) H24B(0.393219) H24C(0.433974) H26A(0.287056)
 H26B(0.23988) H26C(0.146377) H27A(-0.020439) H27B(0.047248) H27C(0.00453)
 H28A(0.103818) H28B(0.232929) H28C(0.101745)
 Fixed Y: H1(0.653582) H2A(0.651805) H2AB(0.56034) H5A(0.517971) H5B(0.477909)
 H5C(0.485217) H6A(0.64775) H6B(0.686593) H6C(0.595976) H7A(0.559663)
 H7B(0.551904) H7C(0.640655) H9A(0.874873) H9B(0.796499) H9C(0.804705)
 H10A(0.75095) H10B(0.770347) H10C(0.843478) H11A(0.774592) H11B(0.863509)
 H11C(0.799631) H14A(0.478827) H14B(0.440221) H14C(0.522779) H15A(0.478734)
 H15B(0.525565) H15C(0.442028) H16A(0.588476) H16B(0.512512) H16C(0.602552)
 H18A(0.669616) H18B(0.741949) H18C(0.762459) H19A(0.655926) H19B(0.613064)
 H19C(0.703315) H20A(0.823154) H20B(0.814159) H20C(0.77769) H22A(0.506667)
 H22B(0.578441) H22C(0.518754) H23A(0.612717) H23B(0.693443) H23C(0.68044)
 H24A(0.518036) H24B(0.527035) H24C(0.595561) H26A(0.8416) H26B(0.769025)
 H26C(0.843385) H27A(0.765568) H27B(0.681756) H27C(0.693144) H28A(0.793326)
 H28B(0.838632) H28C(0.868361)
 Fixed Z: H1(0.715539) H2A(0.812422) H2AB(0.827278) H5A(0.907263)
 H5B(0.965375) H5C(0.88923) H6A(0.977258) H6B(1.012639) H6C(1.033532)
 H7A(0.933001) H7B(1.008602) H7C(0.979059) H9A(0.905313) H9B(0.952546)
 H9C(0.879711) H10A(0.889726) H10B(0.957796) H10C(0.905736) H11A(0.77744)
 H11B(0.804852) H11C(0.776957) H14A(0.693926) H14B(0.752762) H14C(0.714437)
 H15A(0.778969) H15B(0.850052) H15C(0.835055) H16A(0.824696) H16B(0.867268)
 H16C(0.874335) H18A(0.748922) H18B(0.788189) H18C(0.720691) H19A(0.604509)
 H19B(0.641899) H19C(0.609358) H20A(0.66013) H20B(0.728005) H20C(0.657674)
 H22A(0.463414) H22B(0.499804) H22C(0.544061) H23A(0.385454) H23B(0.417958)
 H23C(0.42258) H24A(0.449035) H24B(0.529579) H24C(0.479726) H26A(0.627628)
 H26B(0.671669) H26C(0.643999) H27A(0.58182) H27B(0.611485) H27C(0.531124)
 H28A(0.469378) H28B(0.501846) H28C(0.521488)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_1 Bi 0.34533(2) 0.57865(2) 0.66496(2) 0.03191(7) Uani 1 1 d . . . . .
C1_1 C 0.1872(5) 0.6022(4) 0.7329(3) 0.0419(14) Uani 1 1 d . . . . .
H1_1 H 0.140512 0.653582 0.715539 0.050 Uiso 1 1 calc R U . . .
P2_1 P 0.53570(13) 0.64552(10) 0.75315(7) 0.0356(3) Uani 1 1 d . . . . .
C2_1 C 0.2356(6) 0.6144(4) 0.8074(3) 0.0433(14) Uani 1 1 d . . . . .
H2A_1 H 0.309766 0.651805 0.812422 0.052 Uiso 1 1 calc R U . . .
H2AB_1 H 0.265671 0.560340 0.827278 0.052 Uiso 1 1 calc R U . . .
P3_1 P 0.30023(14) 0.68602(11) 0.56068(8) 0.0415(4) Uani 1 1 d . . . . .
P1_1 P 0.11995(13) 0.65806(10) 0.85876(8) 0.0376(3) Uani 1 1 d . . . . .
C3_2 C 0.0980(5) 0.5315(4) 0.7171(3) 0.0437(14) Uani 1 1 d . . . . .
F1_2 F 0.1530(4) 0.4594(3) 0.7417(3) 0.0752(13) Uani 1 1 d . . . . .
F2_2 F -0.0045(4) 0.5331(3) 0.7460(2) 0.0782(14) Uani 1 1 d . . . . .
F3_2 F 0.0596(4) 0.5183(3) 0.6516(2) 0.0782(14) Uani 1 1 d . . . . .
C4_3 C 0.1663(7) 0.5981(4) 0.9406(3) 0.0509(16) Uani 1 1 d . . . . .
C5_3 C 0.1070(9) 0.5119(5) 0.9241(4) 0.073(2) Uani 1 1 d . . . . .
H5A_3 H 0.015999 0.517971 0.907263 0.110 Uiso 1 1 calc R U . . .
H5B_3 H 0.120214 0.477909 0.965375 0.110 Uiso 1 1 calc R U . . .
H5C_3 H 0.146889 0.485217 0.889230 0.110 Uiso 1 1 calc R U . . .
C6_3 C 0.1029(10) 0.6354(6) 0.9959(4) 0.088(3) Uani 1 1 d . . . . .
H6A_3 H 0.014191 0.647750 0.977258 0.133 Uiso 1 1 calc R U . . .
H6B_3 H 0.146631 0.686593 1.012639 0.133 Uiso 1 1 calc R U . . .
H6C_3 H 0.106958 0.595976 1.033532 0.133 Uiso 1 1 calc R U . . .
C7_3 C 0.3062(8) 0.5866(6) 0.9677(4) 0.079(3) Uani 1 1 d . . . . .
H7A_3 H 0.346450 0.559663 0.933001 0.119 Uiso 1 1 calc R U . . .
H7B_3 H 0.317122 0.551904 1.008602 0.119 Uiso 1 1 calc R U . . .
H7C_3 H 0.345633 0.640655 0.979059 0.119 Uiso 1 1 calc R U . . .
C8_4 C 0.1755(6) 0.7691(4) 0.8733(3) 0.0464(15) Uani 1 1 d . . . . .
C9_4 C 0.0786(10) 0.8154(5) 0.9056(5) 0.095(3) Uani 1 1 d . . . . .
H9A_4 H 0.096299 0.874873 0.905313 0.142 Uiso 1 1 calc R U . . .
H9B_4 H 0.082934 0.796499 0.952546 0.142 Uiso 1 1 calc R U . . .
H9C_4 H -0.006280 0.804705 0.879711 0.142 Uiso 1 1 calc R U . . .
C10_4 C 0.3053(9) 0.7848(6) 0.9097(6) 0.099(3) Uani 1 1 d . . . . .
H10A_4 H 0.365183 0.750950 0.889726 0.149 Uiso 1 1 calc R U . . .
H10B_4 H 0.311049 0.770347 0.957796 0.149 Uiso 1 1 calc R U . . .
H10C_4 H 0.325988 0.843478 0.905736 0.149 Uiso 1 1 calc R U . . .
C11_4 C 0.1670(10) 0.8049(5) 0.8017(4) 0.090(3) Uani 1 1 d . . . . .
H11A_4 H 0.224468 0.774592 0.777440 0.135 Uiso 1 1 calc R U . . .
H11B_4 H 0.191028 0.863509 0.804852 0.135 Uiso 1 1 calc R U . . .
H11C_4 H 0.080056 0.799631 0.776957 0.135 Uiso 1 1 calc R U . . .
C13_5 C 0.6180(5) 0.5438(4) 0.7843(3) 0.0391(13) Uani 1 1 d . . . . .
C14_5 C 0.6695(6) 0.4918(4) 0.7317(4) 0.0546(17) Uani 1 1 d . . . . .
H14A_5 H 0.600779 0.478827 0.693926 0.082 Uiso 1 1 calc R U . . .
H14B_5 H 0.705088 0.440221 0.752762 0.082 Uiso 1 1 calc R U . . .
H14C_5 H 0.735707 0.522779 0.714437 0.082 Uiso 1 1 calc R U . . .
C15_5 C 0.5205(6) 0.4929(5) 0.8149(3) 0.0530(17) Uani 1 1 d . . . . .
H15A_5 H 0.449173 0.478734 0.778969 0.079 Uiso 1 1 calc R U . . .
H15B_5 H 0.489993 0.525565 0.850052 0.079 Uiso 1 1 calc R U . . .
H15C_5 H 0.560362 0.442028 0.835055 0.079 Uiso 1 1 calc R U . . .
C16_5 C 0.7267(7) 0.5636(5) 0.8429(4) 0.063(2) Uani 1 1 d . . . . .
H16A_5 H 0.796975 0.588476 0.824696 0.095 Uiso 1 1 calc R U . . .
H16B_5 H 0.755418 0.512512 0.867268 0.095 Uiso 1 1 calc R U . . .
H16C_5 H 0.696937 0.602552 0.874335 0.095 Uiso 1 1 calc R U . . .
C17_6 C 0.6371(5) 0.7047(4) 0.7004(3) 0.0412(14) Uani 1 1 d . . . . .
C18_6 C 0.7671(6) 0.7212(5) 0.7434(4) 0.0606(19) Uani 1 1 d . . . . .
H18A_6 H 0.815990 0.669616 0.748922 0.091 Uiso 1 1 calc R U . . .
H18B_6 H 0.756680 0.741949 0.788189 0.091 Uiso 1 1 calc R U . . .
H18C_6 H 0.812043 0.762459 0.720691 0.091 Uiso 1 1 calc R U . . .
C19_6 C 0.6554(7) 0.6658(5) 0.6330(3) 0.0554(17) Uani 1 1 d . . . . .
H19A_6 H 0.572677 0.655926 0.604509 0.083 Uiso 1 1 calc R U . . .
H19B_6 H 0.700554 0.613064 0.641899 0.083 Uiso 1 1 calc R U . . .
H19C_6 H 0.704889 0.703315 0.609358 0.083 Uiso 1 1 calc R U . . .
C20_6 C 0.5688(7) 0.7873(4) 0.6852(4) 0.062(2) Uani 1 1 d . . . . .
H20A_6 H 0.618214 0.823154 0.660130 0.093 Uiso 1 1 calc R U . . .
H20B_6 H 0.559202 0.814159 0.728005 0.093 Uiso 1 1 calc R U . . .
H20C_6 H 0.485021 0.777690 0.657674 0.093 Uiso 1 1 calc R U . . .
C21_7 C 0.2457(7) 0.6064(5) 0.4908(3) 0.0520(16) Uani 1 1 d . . . . .
C22_7 C 0.1409(8) 0.5474(6) 0.5004(4) 0.077(3) Uani 1 1 d . . . . .
H22A_7 H 0.128651 0.506667 0.463414 0.116 Uiso 1 1 calc R U . . .
H22B_7 H 0.062332 0.578441 0.499804 0.116 Uiso 1 1 calc R U . . .
H22C_7 H 0.163898 0.518754 0.544061 0.116 Uiso 1 1 calc R U . . .
C23_7 C 0.2073(9) 0.6524(6) 0.4231(4) 0.081(3) Uani 1 1 d . . . . .
H23A_7 H 0.198983 0.612717 0.385454 0.121 Uiso 1 1 calc R U . . .
H23B_7 H 0.272225 0.693443 0.417958 0.121 Uiso 1 1 calc R U . . .
H23C_7 H 0.126169 0.680440 0.422580 0.121 Uiso 1 1 calc R U . . .
C24_7 C 0.3667(7) 0.5573(5) 0.4869(4) 0.062(2) Uani 1 1 d . . . . .
H24A_7 H 0.350100 0.518036 0.449035 0.094 Uiso 1 1 calc R U . . .
H24B_7 H 0.393219 0.527035 0.529579 0.094 Uiso 1 1 calc R U . . .
H24C_7 H 0.433974 0.595561 0.479726 0.094 Uiso 1 1 calc R U . . .
C25_8 C 0.1678(6) 0.7593(5) 0.5695(4) 0.0547(17) Uani 1 1 d . . . . .
C26_8 C 0.2144(8) 0.8076(5) 0.6339(4) 0.065(2) Uani 1 1 d . . . . .
H26A_8 H 0.287056 0.841600 0.627628 0.098 Uiso 1 1 calc R U . . .
H26B_8 H 0.239880 0.769025 0.671669 0.098 Uiso 1 1 calc R U . . .
H26C_8 H 0.146377 0.843385 0.643999 0.098 Uiso 1 1 calc R U . . .
C27_8 C 0.0380(7) 0.7215(6) 0.5739(4) 0.074(2) Uani 1 1 d . . . . .
H27A_8 H -0.020439 0.765568 0.581820 0.110 Uiso 1 1 calc R U . . .
H27B_8 H 0.047248 0.681756 0.611485 0.110 Uiso 1 1 calc R U . . .
H27C_8 H 0.004530 0.693144 0.531124 0.110 Uiso 1 1 calc R U . . .
C28_8 C 0.1500(8) 0.8204(5) 0.5102(4) 0.077(2) Uani 1 1 d . . . . .
H28A_8 H 0.103818 0.793326 0.469378 0.115 Uiso 1 1 calc R U . . .
H28B_8 H 0.232929 0.838632 0.501846 0.115 Uiso 1 1 calc R U . . .
H28C_8 H 0.101745 0.868361 0.521488 0.115 Uiso 1 1 calc R U . . .


_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_1 C1_1 2.382(6) . ?
Bi1_1 P2_1 2.6796(15) . ?
Bi1_1 P3_1 2.6881(16) . ?
C1_1 H1_1 1.0000 . ?
C1_1 C2_1 1.501(8) . ?
C1_1 C3_2 1.488(8) . ?
P2_1 C13_5 1.917(6) . ?
P2_1 C17_6 1.900(6) . ?
C2_1 H2A_1 0.9900 . ?
C2_1 H2AB_1 0.9900 . ?
C2_1 P1_1 1.880(6) . ?
P3_1 C21_7 1.912(7) . ?
P3_1 C25_8 1.882(7) . ?
P1_1 C4_3 1.890(7) . ?
P1_1 C8_4 1.897(7) . ?
C3_2 F1_2 1.358(8) . ?
C3_2 F2_2 1.330(7) . ?
C3_2 F3_2 1.317(7) . ?
C4_3 C5_3 1.542(10) . ?
C4_3 C6_3 1.521(10) . ?
C4_3 C7_3 1.516(11) . ?
C5_3 H5A_3 0.9800 . ?
C5_3 H5B_3 0.9800 . ?
C5_3 H5C_3 0.9800 . ?
C6_3 H6A_3 0.9800 . ?
C6_3 H6B_3 0.9800 . ?
C6_3 H6C_3 0.9800 . ?
C7_3 H7A_3 0.9800 . ?
C7_3 H7B_3 0.9800 . ?
C7_3 H7C_3 0.9800 . ?
C8_4 C9_4 1.514(10) . ?
C8_4 C10_4 1.476(10) . ?
C8_4 C11_4 1.529(10) . ?
C9_4 H9A_4 0.9800 . ?
C9_4 H9B_4 0.9800 . ?
C9_4 H9C_4 0.9800 . ?
C10_4 H10A_4 0.9800 . ?
C10_4 H10B_4 0.9800 . ?
C10_4 H10C_4 0.9800 . ?
C11_4 H11A_4 0.9800 . ?
C11_4 H11B_4 0.9800 . ?
C11_4 H11C_4 0.9800 . ?
C13_5 C14_5 1.523(9) . ?
C13_5 C15_5 1.539(8) . ?
C13_5 C16_5 1.534(9) . ?
C14_5 H14A_5 0.9800 . ?
C14_5 H14B_5 0.9800 . ?
C14_5 H14C_5 0.9800 . ?
C15_5 H15A_5 0.9800 . ?
C15_5 H15B_5 0.9800 . ?
C15_5 H15C_5 0.9800 . ?
C16_5 H16A_5 0.9800 . ?
C16_5 H16B_5 0.9800 . ?
C16_5 H16C_5 0.9800 . ?
C17_6 C18_6 1.529(8) . ?
C17_6 C19_6 1.529(9) . ?
C17_6 C20_6 1.528(9) . ?
C18_6 H18A_6 0.9800 . ?
C18_6 H18B_6 0.9800 . ?
C18_6 H18C_6 0.9800 . ?
C19_6 H19A_6 0.9800 . ?
C19_6 H19B_6 0.9800 . ?
C19_6 H19C_6 0.9800 . ?
C20_6 H20A_6 0.9800 . ?
C20_6 H20B_6 0.9800 . ?
C20_6 H20C_6 0.9800 . ?
C21_7 C22_7 1.512(10) . ?
C21_7 C23_7 1.535(10) . ?
C21_7 C24_7 1.535(10) . ?
C22_7 H22A_7 0.9800 . ?
C22_7 H22B_7 0.9800 . ?
C22_7 H22C_7 0.9800 . ?
C23_7 H23A_7 0.9800 . ?
C23_7 H23B_7 0.9800 . ?
C23_7 H23C_7 0.9800 . ?
C24_7 H24A_7 0.9800 . ?
C24_7 H24B_7 0.9800 . ?
C24_7 H24C_7 0.9800 . ?
C25_8 C26_8 1.512(11) . ?
C25_8 C27_8 1.537(10) . ?
C25_8 C28_8 1.526(9) . ?
C26_8 H26A_8 0.9800 . ?
C26_8 H26B_8 0.9800 . ?
C26_8 H26C_8 0.9800 . ?
C27_8 H27A_8 0.9800 . ?
C27_8 H27B_8 0.9800 . ?
C27_8 H27C_8 0.9800 . ?
C28_8 H28A_8 0.9800 . ?
C28_8 H28B_8 0.9800 . ?
C28_8 H28C_8 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
C1_1 Bi1_1 P2_1 95.66(14) . . ?
C1_1 Bi1_1 P3_1 106.79(17) . . ?
P2_1 Bi1_1 P3_1 105.18(5) . . ?
Bi1_1 C1_1 H1_1 107.4 . . ?
C2_1 C1_1 Bi1_1 115.4(4) . . ?
C2_1 C1_1 H1_1 107.4 . . ?
C3_2 C1_1 Bi1_1 104.7(4) . . ?
C3_2 C1_1 H1_1 107.4 . . ?
C3_2 C1_1 C2_1 114.1(5) . . ?
C13_5 P2_1 Bi1_1 97.04(19) . . ?
C17_6 P2_1 Bi1_1 106.45(18) . . ?
C17_6 P2_1 C13_5 109.6(3) . . ?
C1_1 C2_1 H2A_1 108.2 . . ?
C1_1 C2_1 H2AB_1 108.2 . . ?
C1_1 C2_1 P1_1 116.3(4) . . ?
H2A_1 C2_1 H2AB_1 107.4 . . ?
P1_1 C2_1 H2A_1 108.2 . . ?
P1_1 C2_1 H2AB_1 108.2 . . ?
C21_7 P3_1 Bi1_1 97.0(2) . . ?
C25_8 P3_1 Bi1_1 111.7(2) . . ?
C25_8 P3_1 C21_7 110.6(3) . . ?
C2_1 P1_1 C4_3 100.4(3) . . ?
C2_1 P1_1 C8_4 102.6(3) . . ?
C4_3 P1_1 C8_4 109.0(3) . . ?
F1_2 C3_2 C1_1 111.1(5) . . ?
F2_2 C3_2 C1_1 116.3(5) . . ?
F2_2 C3_2 F1_2 101.6(5) . . ?
F3_2 C3_2 C1_1 114.3(5) . . ?
F3_2 C3_2 F1_2 105.1(5) . . ?
F3_2 C3_2 F2_2 107.2(5) . . ?
C5_3 C4_3 P1_1 104.0(5) . . ?
C6_3 C4_3 P1_1 109.9(5) . . ?
C6_3 C4_3 C5_3 107.0(7) . . ?
C7_3 C4_3 P1_1 117.8(5) . . ?
C7_3 C4_3 C5_3 108.2(7) . . ?
C7_3 C4_3 C6_3 109.3(7) . . ?
C4_3 C5_3 H5A_3 109.5 . . ?
C4_3 C5_3 H5B_3 109.5 . . ?
C4_3 C5_3 H5C_3 109.5 . . ?
H5A_3 C5_3 H5B_3 109.5 . . ?
H5A_3 C5_3 H5C_3 109.5 . . ?
H5B_3 C5_3 H5C_3 109.5 . . ?
C4_3 C6_3 H6A_3 109.5 . . ?
C4_3 C6_3 H6B_3 109.5 . . ?
C4_3 C6_3 H6C_3 109.5 . . ?
H6A_3 C6_3 H6B_3 109.5 . . ?
H6A_3 C6_3 H6C_3 109.5 . . ?
H6B_3 C6_3 H6C_3 109.5 . . ?
C4_3 C7_3 H7A_3 109.5 . . ?
C4_3 C7_3 H7B_3 109.5 . . ?
C4_3 C7_3 H7C_3 109.5 . . ?
H7A_3 C7_3 H7B_3 109.5 . . ?
H7A_3 C7_3 H7C_3 109.5 . . ?
H7B_3 C7_3 H7C_3 109.5 . . ?
C9_4 C8_4 P1_1 108.1(5) . . ?
C9_4 C8_4 C11_4 106.2(7) . . ?
C10_4 C8_4 P1_1 118.8(6) . . ?
C10_4 C8_4 C9_4 111.4(7) . . ?
C10_4 C8_4 C11_4 107.0(7) . . ?
C11_4 C8_4 P1_1 104.4(5) . . ?
C8_4 C9_4 H9A_4 109.5 . . ?
C8_4 C9_4 H9B_4 109.5 . . ?
C8_4 C9_4 H9C_4 109.5 . . ?
H9A_4 C9_4 H9B_4 109.5 . . ?
H9A_4 C9_4 H9C_4 109.5 . . ?
H9B_4 C9_4 H9C_4 109.5 . . ?
C8_4 C10_4 H10A_4 109.5 . . ?
C8_4 C10_4 H10B_4 109.5 . . ?
C8_4 C10_4 H10C_4 109.5 . . ?
H10A_4 C10_4 H10B_4 109.5 . . ?
H10A_4 C10_4 H10C_4 109.5 . . ?
H10B_4 C10_4 H10C_4 109.5 . . ?
C8_4 C11_4 H11A_4 109.5 . . ?
C8_4 C11_4 H11B_4 109.5 . . ?
C8_4 C11_4 H11C_4 109.5 . . ?
H11A_4 C11_4 H11B_4 109.5 . . ?
H11A_4 C11_4 H11C_4 109.5 . . ?
H11B_4 C11_4 H11C_4 109.5 . . ?
C14_5 C13_5 P2_1 116.8(4) . . ?
C14_5 C13_5 C15_5 109.5(6) . . ?
C14_5 C13_5 C16_5 108.9(5) . . ?
C15_5 C13_5 P2_1 106.2(4) . . ?
C16_5 C13_5 P2_1 108.3(5) . . ?
C16_5 C13_5 C15_5 106.7(5) . . ?
C13_5 C14_5 H14A_5 109.5 . . ?
C13_5 C14_5 H14B_5 109.5 . . ?
C13_5 C14_5 H14C_5 109.5 . . ?
H14A_5 C14_5 H14B_5 109.5 . . ?
H14A_5 C14_5 H14C_5 109.5 . . ?
H14B_5 C14_5 H14C_5 109.5 . . ?
C13_5 C15_5 H15A_5 109.5 . . ?
C13_5 C15_5 H15B_5 109.5 . . ?
C13_5 C15_5 H15C_5 109.5 . . ?
H15A_5 C15_5 H15B_5 109.5 . . ?
H15A_5 C15_5 H15C_5 109.5 . . ?
H15B_5 C15_5 H15C_5 109.5 . . ?
C13_5 C16_5 H16A_5 109.5 . . ?
C13_5 C16_5 H16B_5 109.5 . . ?
C13_5 C16_5 H16C_5 109.5 . . ?
H16A_5 C16_5 H16B_5 109.5 . . ?
H16A_5 C16_5 H16C_5 109.5 . . ?
H16B_5 C16_5 H16C_5 109.5 . . ?
C18_6 C17_6 P2_1 109.3(4) . . ?
C18_6 C17_6 C19_6 108.7(5) . . ?
C19_6 C17_6 P2_1 117.1(4) . . ?
C20_6 C17_6 P2_1 104.4(4) . . ?
C20_6 C17_6 C18_6 108.6(5) . . ?
C20_6 C17_6 C19_6 108.4(6) . . ?
C17_6 C18_6 H18A_6 109.5 . . ?
C17_6 C18_6 H18B_6 109.5 . . ?
C17_6 C18_6 H18C_6 109.5 . . ?
H18A_6 C18_6 H18B_6 109.5 . . ?
H18A_6 C18_6 H18C_6 109.5 . . ?
H18B_6 C18_6 H18C_6 109.5 . . ?
C17_6 C19_6 H19A_6 109.5 . . ?
C17_6 C19_6 H19B_6 109.5 . . ?
C17_6 C19_6 H19C_6 109.5 . . ?
H19A_6 C19_6 H19B_6 109.5 . . ?
H19A_6 C19_6 H19C_6 109.5 . . ?
H19B_6 C19_6 H19C_6 109.5 . . ?
C17_6 C20_6 H20A_6 109.5 . . ?
C17_6 C20_6 H20B_6 109.5 . . ?
C17_6 C20_6 H20C_6 109.5 . . ?
H20A_6 C20_6 H20B_6 109.5 . . ?
H20A_6 C20_6 H20C_6 109.5 . . ?
H20B_6 C20_6 H20C_6 109.5 . . ?
C22_7 C21_7 P3_1 118.1(5) . . ?
C22_7 C21_7 C23_7 109.0(6) . . ?
C22_7 C21_7 C24_7 109.6(7) . . ?
C23_7 C21_7 P3_1 108.5(5) . . ?
C24_7 C21_7 P3_1 103.4(4) . . ?
C24_7 C21_7 C23_7 107.7(6) . . ?
C21_7 C22_7 H22A_7 109.5 . . ?
C21_7 C22_7 H22B_7 109.5 . . ?
C21_7 C22_7 H22C_7 109.5 . . ?
H22A_7 C22_7 H22B_7 109.5 . . ?
H22A_7 C22_7 H22C_7 109.5 . . ?
H22B_7 C22_7 H22C_7 109.5 . . ?
C21_7 C23_7 H23A_7 109.5 . . ?
C21_7 C23_7 H23B_7 109.5 . . ?
C21_7 C23_7 H23C_7 109.5 . . ?
H23A_7 C23_7 H23B_7 109.5 . . ?
H23A_7 C23_7 H23C_7 109.5 . . ?
H23B_7 C23_7 H23C_7 109.5 . . ?
C21_7 C24_7 H24A_7 109.5 . . ?
C21_7 C24_7 H24B_7 109.5 . . ?
C21_7 C24_7 H24C_7 109.5 . . ?
H24A_7 C24_7 H24B_7 109.5 . . ?
H24A_7 C24_7 H24C_7 109.5 . . ?
H24B_7 C24_7 H24C_7 109.5 . . ?
C26_8 C25_8 P3_1 105.2(5) . . ?
C26_8 C25_8 C27_8 108.9(7) . . ?
C26_8 C25_8 C28_8 107.6(7) . . ?
C27_8 C25_8 P3_1 117.6(5) . . ?
C28_8 C25_8 P3_1 109.2(5) . . ?
C28_8 C25_8 C27_8 108.0(6) . . ?
C25_8 C26_8 H26A_8 109.5 . . ?
C25_8 C26_8 H26B_8 109.5 . . ?
C25_8 C26_8 H26C_8 109.5 . . ?
H26A_8 C26_8 H26B_8 109.5 . . ?
H26A_8 C26_8 H26C_8 109.5 . . ?
H26B_8 C26_8 H26C_8 109.5 . . ?
C25_8 C27_8 H27A_8 109.5 . . ?
C25_8 C27_8 H27B_8 109.5 . . ?
C25_8 C27_8 H27C_8 109.5 . . ?
H27A_8 C27_8 H27B_8 109.5 . . ?
H27A_8 C27_8 H27C_8 109.5 . . ?
H27B_8 C27_8 H27C_8 109.5 . . ?
C25_8 C28_8 H28A_8 109.5 . . ?
C25_8 C28_8 H28B_8 109.5 . . ?
C25_8 C28_8 H28C_8 109.5 . . ?
H28A_8 C28_8 H28B_8 109.5 . . ?
H28A_8 C28_8 H28C_8 109.5 . . ?
H28B_8 C28_8 H28C_8 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'


# start Validation Reply Form
_vrf_PLAT971_KaOb033_JL23_a      
;
PROBLEM: Check Calcd Resid. Dens.  1.64Ang From Bi1_1           3.56 eA-3  
RESPONSE: Residual electron density near the heavy atom is due to absorption
and truncation effects.
;
_vrf_PLAT094_KaOb033_JL23_a      
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.56 Report
RESPONSE: This results from residual electron density near the heavy atom
Bi, which is due to absorption and truncation effects.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_srpx31a_2
_database_code_depnum_ccdc_archive 'CCDC 2451994'
loop_
_audit_author_name
_audit_author_address
'Sascha Reith'
;Philipps University Marburg
Germany
;
_audit_update_record             
;
2025-11-11 deposited with the CCDC.	2025-12-22 downloaded from the CCDC.
;
_audit_creation_date             2024-04-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H40 P2'
_chemical_formula_sum            'C20 H40 P2'
_chemical_formula_weight         342.46
_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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.8768(5)
_cell_length_b                   18.1553(9)
_cell_length_c                   13.2912(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.053(2)
_cell_angle_gamma                90
_cell_volume                     2142.02(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    278.15
_cell_measurement_theta_max      28.712
_cell_measurement_theta_min      2.244
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.951
_exptl_absorpt_coefficient_mu    0.201
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.7065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1403 before and 0.0658 after correction.
The Ratio of minimum to maximum transmission is 0.9471.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.062
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.252
_exptl_crystal_size_mid          0.251
_exptl_crystal_size_min          0.091
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            40063
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.071
_diffrn_reflns_theta_min         1.899
_diffrn_ambient_temperature      278.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.6
_diffrn_source_power             0.08
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5314
_reflns_number_total             6275
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         6275
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      1.076
_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)+(0.0465P)²+0.2340P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1050
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.8179(10)
 0.1821(10)
2. 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
3.a Ternary CH refined with riding coordinates:
 C5(H5), C15(H15)
3.b Secondary CH2 refined with riding coordinates:
 C16(H16a,H16b), C6(H6a,H6b), C8(H8a,H8b), C17(H17a,H17b), C7(H7a,H7b),
 C20(H20a,H20b), C10(H10a,H10b), C19(H19a,H19b), C18(H18a,H18b), C9(H9a,H9b)
3.c Idealised Me refined as rotating group:
 C4(H4a,H4b,H4c), C12(H12a,H12b,H12c), C14(H14a,H14b,H14c), C2(H2a,H2b,H2c),
 C13(H13a,H13b,H13c), C3(H3a,H3b,H3c)
;
_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
P1 P 0.58745(5) 0.80227(2) 0.41159(3) 0.03065(9) Uani 1 1 d . . . . .
P2 P 0.58870(5) 0.68902(2) 0.34298(3) 0.03151(10) Uani 1 1 d . . . . .
C5 C 0.38395(17) 0.82966(7) 0.42128(11) 0.0318(3) Uani 1 1 d . . . . .
H5 H 0.329115 0.807937 0.364556 0.038 Uiso 1 1 calc R U . . .
C15 C 0.38544(17) 0.66158(8) 0.33126(11) 0.0327(3) Uani 1 1 d . . . . .
H15 H 0.329955 0.682696 0.388076 0.039 Uiso 1 1 calc R U . . .
C1 C 0.67773(19) 0.85819(8) 0.30669(12) 0.0378(3) Uani 1 1 d . . . . .
C16 C 0.32320(19) 0.69516(9) 0.23346(12) 0.0383(3) Uani 1 1 d . . . . .
H16A H 0.341613 0.747819 0.233382 0.046 Uiso 1 1 calc R U . . .
H16B H 0.375706 0.673979 0.176405 0.046 Uiso 1 1 calc R U . . .
C11 C 0.6770(2) 0.63395(9) 0.44981(13) 0.0399(4) Uani 1 1 d . . . . .
C6 C 0.32071(19) 0.79742(9) 0.51933(12) 0.0374(3) Uani 1 1 d . . . . .
H6A H 0.338797 0.744739 0.520752 0.045 Uiso 1 1 calc R U . . .
H6B H 0.372665 0.819250 0.576218 0.045 Uiso 1 1 calc R U . . .
C4 C 0.5840(2) 0.86459(10) 0.21038(13) 0.0506(4) Uani 1 1 d . . . . .
H4A H 0.571690 0.816665 0.180978 0.076 Uiso 1 1 calc R U . . .
H4B H 0.634597 0.896331 0.163566 0.076 Uiso 1 1 calc R U . . .
H4C H 0.486910 0.884778 0.226194 0.076 Uiso 1 1 calc R U . . .
C8 C 0.1175(2) 0.89340(10) 0.52433(16) 0.0574(5) Uani 1 1 d . . . . .
H8A H 0.157404 0.917303 0.583937 0.069 Uiso 1 1 calc R U . . .
H8B H 0.009199 0.900453 0.523679 0.069 Uiso 1 1 calc R U . . .
C17 C 0.1556(2) 0.68109(10) 0.22263(15) 0.0479(4) Uani 1 1 d . . . . .
H17A H 0.102335 0.705233 0.277139 0.057 Uiso 1 1 calc R U . . .
H17B H 0.120294 0.702076 0.159759 0.057 Uiso 1 1 calc R U . . .
C12 C 0.8278(2) 0.67074(11) 0.47455(16) 0.0558(5) Uani 1 1 d . . . . .
H12A H 0.885322 0.676555 0.413938 0.084 Uiso 1 1 calc R U . . .
H12B H 0.882803 0.640549 0.521127 0.084 Uiso 1 1 calc R U . . .
H12C H 0.809803 0.718184 0.504082 0.084 Uiso 1 1 calc R U . . .
C7 C 0.1524(2) 0.81197(10) 0.52861(15) 0.0485(4) Uani 1 1 d . . . . .
H7A H 0.099747 0.787003 0.474463 0.058 Uiso 1 1 calc R U . . .
H7B H 0.116219 0.791982 0.591820 0.058 Uiso 1 1 calc R U . . .
C20 C 0.3557(2) 0.57848(9) 0.32867(16) 0.0488(4) Uani 1 1 d . . . . .
H20A H 0.410359 0.556611 0.273010 0.059 Uiso 1 1 calc R U . . .
H20B H 0.391920 0.556241 0.390496 0.059 Uiso 1 1 calc R U . . .
C10 C 0.3544(2) 0.91298(8) 0.42216(14) 0.0449(4) Uani 1 1 d . . . . .
H10A H 0.407137 0.935255 0.478423 0.054 Uiso 1 1 calc R U . . .
H10B H 0.392843 0.934721 0.360648 0.054 Uiso 1 1 calc R U . . .
C14 C 0.5821(2) 0.62943(10) 0.54525(13) 0.0518(4) Uani 1 1 d . . . . .
H14A H 0.565063 0.678143 0.570919 0.078 Uiso 1 1 calc R U . . .
H14B H 0.634359 0.600666 0.594831 0.078 Uiso 1 1 calc R U . . .
H14C H 0.487190 0.606636 0.530052 0.078 Uiso 1 1 calc R U . . .
C2 C 0.8281(2) 0.82134(11) 0.28195(16) 0.0540(5) Uani 1 1 d . . . . .
H2A H 0.885492 0.815132 0.342620 0.081 Uiso 1 1 calc R U . . .
H2B H 0.883398 0.851681 0.235767 0.081 Uiso 1 1 calc R U . . .
H2C H 0.809853 0.774080 0.251935 0.081 Uiso 1 1 calc R U . . .
C19 C 0.1874(2) 0.56285(11) 0.31670(18) 0.0623(6) Uani 1 1 d . . . . .
H19A H 0.172035 0.510067 0.312012 0.075 Uiso 1 1 calc R U . . .
H19B H 0.134661 0.580265 0.376000 0.075 Uiso 1 1 calc R U . . .
C13 C 0.7126(2) 0.55652(10) 0.40969(16) 0.0561(5) Uani 1 1 d . . . . .
H13A H 0.620301 0.530723 0.396535 0.084 Uiso 1 1 calc R U . . .
H13B H 0.770292 0.529943 0.458882 0.084 Uiso 1 1 calc R U . . .
H13C H 0.769627 0.560522 0.348578 0.084 Uiso 1 1 calc R U . . .
C18 C 0.1208(2) 0.59950(11) 0.22433(17) 0.0603(5) Uani 1 1 d . . . . .
H18A H 0.161559 0.576556 0.164331 0.072 Uiso 1 1 calc R U . . .
H18B H 0.012491 0.592416 0.223934 0.072 Uiso 1 1 calc R U . . .
C9 C 0.1857(2) 0.92866(10) 0.43106(16) 0.0564(5) Uani 1 1 d . . . . .
H9A H 0.169810 0.981488 0.433682 0.068 Uiso 1 1 calc R U . . .
H9B H 0.134614 0.909969 0.371769 0.068 Uiso 1 1 calc R U . . .
C3 C 0.7131(2) 0.93509(10) 0.34895(15) 0.0539(5) Uani 1 1 d . . . . .
H3A H 0.620979 0.961973 0.357920 0.081 Uiso 1 1 calc R U . . .
H3B H 0.776991 0.961074 0.302758 0.081 Uiso 1 1 calc R U . . .
H3C H 0.763480 0.930239 0.412551 0.081 Uiso 1 1 calc R U . . .


_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
P1 P2 2.2494(5) . ?
P1 C5 1.8781(15) . ?
P1 C1 1.9024(15) . ?
P2 C15 1.8781(16) . ?
P2 C11 1.9047(17) . ?
C5 H5 0.9800 . ?
C5 C6 1.535(2) . ?
C5 C10 1.535(2) . ?
C15 H15 0.9800 . ?
C15 C16 1.538(2) . ?
C15 C20 1.532(2) . ?
C1 C4 1.530(2) . ?
C1 C2 1.529(2) . ?
C1 C3 1.537(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.516(2) . ?
C11 C12 1.532(2) . ?
C11 C14 1.525(2) . ?
C11 C13 1.537(2) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.523(2) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C7 1.512(2) . ?
C8 C9 1.521(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.513(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C19 1.529(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C9 1.530(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C18 1.516(3) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?

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
C5 P1 P2 105.96(5) . . ?
C5 P1 C1 108.35(7) . . ?
C1 P1 P2 100.86(5) . . ?
C15 P2 P1 105.72(5) . . ?
C15 P2 C11 108.49(7) . . ?
C11 P2 P1 100.36(5) . . ?
P1 C5 H5 108.5 . . ?
C6 C5 P1 108.04(10) . . ?
C6 C5 H5 108.5 . . ?
C10 C5 P1 115.19(11) . . ?
C10 C5 H5 108.5 . . ?
C10 C5 C6 107.86(12) . . ?
P2 C15 H15 108.4 . . ?
C16 C15 P2 108.02(10) . . ?
C16 C15 H15 108.4 . . ?
C20 C15 P2 115.37(11) . . ?
C20 C15 H15 108.4 . . ?
C20 C15 C16 108.04(13) . . ?
C4 C1 P1 115.11(11) . . ?
C4 C1 C3 110.33(14) . . ?
C2 C1 P1 107.01(12) . . ?
C2 C1 C4 109.11(15) . . ?
C2 C1 C3 107.32(15) . . ?
C3 C1 P1 107.64(11) . . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 C15 111.42(14) . . ?
C17 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C12 C11 P2 106.86(12) . . ?
C12 C11 C13 107.05(15) . . ?
C14 C11 P2 114.90(12) . . ?
C14 C11 C12 109.15(16) . . ?
C14 C11 C13 110.70(15) . . ?
C13 C11 P2 107.83(12) . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C7 C6 C5 111.24(14) . . ?
C7 C6 H6A 109.4 . . ?
C7 C6 H6B 109.4 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
H8A C8 H8B 108.0 . . ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
C7 C8 C9 111.15(15) . . ?
C9 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
C16 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 C16 111.31(16) . . ?
C18 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
C8 C7 C6 111.56(15) . . ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C19 C20 C15 110.68(15) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C9 C10 C5 110.55(14) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 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 . . ?
C20 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
C18 C19 C20 112.53(18) . . ?
C18 C19 H19A 109.1 . . ?
C18 C19 H19B 109.1 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C17 C18 C19 111.25(16) . . ?
C17 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
C19 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C8 C9 C10 112.03(16) . . ?
C8 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 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
P1 P2 C15 C16 83.39(10) . . . . ?
P1 P2 C15 C20 -155.64(11) . . . . ?
P1 C5 C6 C7 -175.38(11) . . . . ?
P1 C5 C10 C9 -179.57(13) . . . . ?
P2 P1 C5 C6 84.50(10) . . . . ?
P2 P1 C5 C10 -154.86(11) . . . . ?
P2 C15 C16 C17 -175.12(11) . . . . ?
P2 C15 C20 C19 -178.75(14) . . . . ?
C5 C6 C7 C8 -57.7(2) . . . . ?
C5 C10 C9 C8 57.0(2) . . . . ?
C15 C16 C17 C18 -57.9(2) . . . . ?
C15 C20 C19 C18 56.1(2) . . . . ?
C1 P1 C5 C6 -167.96(10) . . . . ?
C1 P1 C5 C10 -47.32(13) . . . . ?
C16 C15 C20 C19 -57.8(2) . . . . ?
C16 C17 C18 C19 53.5(2) . . . . ?
C11 P2 C15 C16 -169.69(10) . . . . ?
C11 P2 C15 C20 -48.72(14) . . . . ?
C6 C5 C10 C9 -58.83(19) . . . . ?
C7 C8 C9 C10 -53.5(2) . . . . ?
C20 C15 C16 C17 59.45(18) . . . . ?
C20 C19 C18 C17 -53.0(3) . . . . ?
C10 C5 C6 C7 59.51(18) . . . . ?
C9 C8 C7 C6 53.4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8179(10)
2 0.1821(10)

####################################################################### 
# 
# 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_KaOb025Mo_a
_database_code_depnum_ccdc_archive 'CCDC 2451993'
loop_
_audit_author_name
_audit_author_address
'Sascha Reith'
;Philipps University Marburg
Germany
;
_audit_update_record             
;
2025-11-11 deposited with the CCDC.	2025-12-22 downloaded from the CCDC.
;
_audit_creation_method           'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H54 Bi P3'
_chemical_formula_sum            'C24 H54 Bi P3'
_chemical_formula_weight         644.56


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'
P P 0.1023 0.0942 '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'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
_cell_length_a                   11.5915(3)
_cell_length_b                   16.9444(4)
_cell_length_c                   16.3179(5)
_cell_angle_alpha                90.0
_cell_angle_beta                 108.020(3)
_cell_angle_gamma                90.0
_cell_volume                     3047.82(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    99.9(5)
_cell_measurement_reflns_used    14042
_cell_measurement_theta_min      2.2240
_cell_measurement_theta_max      32.3750

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_F_000             1304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.122
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.063
_exptl_absorpt_coefficient_mu    5.950
_shelx_estimated_absorpt_T_min   0.535
_shelx_estimated_absorpt_T_max   0.717
_exptl_absorpt_correction_type   gaussian

_exptl_absorpt_correction_T_min  0.685
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;


CrysAlisPro 1.171.41.96a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      99.9(5)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            36069
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.2041
_diffrn_reflns_theta_max         32.2444
_diffrn_reflns_theta_full        26.3154
_diffrn_measured_fraction_theta_max 0.8419
_diffrn_measured_fraction_theta_full 0.9992
_diffrn_reflns_Laue_measured_fraction_max 0.842
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.842
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9096
_reflns_number_gt                7209
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;
_computing_data_collection       'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0348P)²+0.8217P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9096
_refine_ls_number_parameters     279
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_ref         0.0743
_refine_ls_wR_factor_gt          0.0704
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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_1 Bi 0.33350(2) 0.70004(2) 0.66114(2) 0.01464(4) Uani 0.9608(3) 1 d . . P A
1
P1_1 P 0.52320(8) 0.69247(5) 0.59836(5) 0.01674(17) Uani 0.9608(3) 1 d . . P A
1
P2_1 P 0.19218(8) 0.57363(5) 0.59886(6) 0.01845(17) Uani 0.9608(3) 1 d . . P A
1
P3_1 P 0.20695(8) 0.82647(5) 0.58223(6) 0.01907(18) Uani 0.9608(3) 1 d . . P A
1
C1_2 C 0.6456(3) 0.7077(2) 0.7059(2) 0.0206(7) Uani 0.9608(3) 1 d . . P A 1
C2_2 C 0.7700(4) 0.7194(3) 0.6926(3) 0.0354(10) Uani 0.9608(3) 1 d . . P A 1
H2A_2 H 0.833940 0.714811 0.748110 0.053 Uiso 0.9608(3) 1 calc R U P A 1
H2B_2 H 0.773493 0.771924 0.668241 0.053 Uiso 0.9608(3) 1 calc R U P A 1
H2C_2 H 0.781999 0.679098 0.652959 0.053 Uiso 0.9608(3) 1 calc R U P A 1
C3_2 C 0.6478(4) 0.6297(2) 0.7542(2) 0.0315(9) Uani 0.9608(3) 1 d . . P A 1
H3A_2 H 0.659842 0.585710 0.718644 0.047 Uiso 0.9608(3) 1 calc R U P A 1
H3B_2 H 0.570652 0.622795 0.766166 0.047 Uiso 0.9608(3) 1 calc R U P A 1
H3C_2 H 0.714435 0.630687 0.808595 0.047 Uiso 0.9608(3) 1 calc R U P A 1
C4_2 C 0.6292(4) 0.7756(2) 0.7644(2) 0.0266(8) Uani 0.9608(3) 1 d . . P A 1
H4A_2 H 0.698503 0.776649 0.817259 0.040 Uiso 0.9608(3) 1 calc R U P A 1
H4B_2 H 0.554345 0.767248 0.779258 0.040 Uiso 0.9608(3) 1 calc R U P A 1
H4C_2 H 0.624244 0.825899 0.733959 0.040 Uiso 0.9608(3) 1 calc R U P A 1
C1_3 C 0.5180(3) 0.7803(2) 0.5234(2) 0.0208(7) Uani 0.9608(3) 1 d . . P A 1
C2_3 C 0.4035(4) 0.7686(2) 0.4485(2) 0.0276(8) Uani 0.9608(3) 1 d . . P A 1
H2A_3 H 0.332603 0.774750 0.468569 0.041 Uiso 0.9608(3) 1 calc R U P A 1
H2B_3 H 0.403533 0.715449 0.424737 0.041 Uiso 0.9608(3) 1 calc R U P A 1
H2C_3 H 0.400350 0.807842 0.403813 0.041 Uiso 0.9608(3) 1 calc R U P A 1
C3_3 C 0.6252(4) 0.7715(3) 0.4877(3) 0.0341(9) Uani 0.9608(3) 1 d . . P A 1
H3A_3 H 0.624978 0.718240 0.464282 0.051 Uiso 0.9608(3) 1 calc R U P A 1
H3B_3 H 0.701269 0.780259 0.534102 0.051 Uiso 0.9608(3) 1 calc R U P A 1
H3C_3 H 0.617699 0.810422 0.441911 0.051 Uiso 0.9608(3) 1 calc R U P A 1
C4_3 C 0.5207(4) 0.8633(2) 0.5615(3) 0.0307(8) Uani 0.9608(3) 1 d . . P A 1
H4A_3 H 0.511161 0.902748 0.515969 0.046 Uiso 0.9608(3) 1 calc R U P A 1
H4B_3 H 0.598385 0.871577 0.606543 0.046 Uiso 0.9608(3) 1 calc R U P A 1
H4C_3 H 0.454292 0.868692 0.586489 0.046 Uiso 0.9608(3) 1 calc R U P A 1
C1_4 C 0.1914(4) 0.5334(2) 0.7080(3) 0.0275(8) Uani 0.9608(3) 1 d . . P A 1
C2_4 C 0.1105(5) 0.5917(3) 0.7384(3) 0.0414(11) Uani 0.9608(3) 1 d . . P A 1
H2A_4 H 0.029555 0.593307 0.695761 0.062 Uiso 0.9608(3) 1 calc R U P A 1
H2B_4 H 0.146690 0.644454 0.744666 0.062 Uiso 0.9608(3) 1 calc R U P A 1
H2C_4 H 0.103762 0.574178 0.793987 0.062 Uiso 0.9608(3) 1 calc R U P A 1
C3_4 C 0.3123(4) 0.5255(2) 0.7788(2) 0.0363(10) Uani 0.9608(3) 1 d . . P A 1
H3A_4 H 0.298616 0.504464 0.830970 0.054 Uiso 0.9608(3) 1 calc R U P A 1
H3B_4 H 0.351004 0.577403 0.791205 0.054 Uiso 0.9608(3) 1 calc R U P A 1
H3C_4 H 0.365070 0.489475 0.759778 0.054 Uiso 0.9608(3) 1 calc R U P A 1
C4_4 C 0.1269(4) 0.4529(2) 0.6944(3) 0.0401(11) Uani 0.9608(3) 1 d . . P A 1
H4A_4 H 0.103765 0.439342 0.745546 0.060 Uiso 0.9608(3) 1 calc R U P A 1
H4B_4 H 0.181673 0.412418 0.684776 0.060 Uiso 0.9608(3) 1 calc R U P A 1
H4C_4 H 0.054002 0.455700 0.644059 0.060 Uiso 0.9608(3) 1 calc R U P A 1
C1_5 C 0.2764(3) 0.5037(2) 0.5466(2) 0.0184(7) Uani 0.9608(3) 1 d . . P A 1
C2_5 C 0.1948(4) 0.4315(2) 0.5133(3) 0.0288(8) Uani 0.9608(3) 1 d . . P A 1
H2A_5 H 0.111538 0.449106 0.484588 0.043 Uiso 0.9608(3) 1 calc R U P A 1
H2B_5 H 0.195948 0.397162 0.561938 0.043 Uiso 0.9608(3) 1 calc R U P A 1
H2C_5 H 0.224907 0.402197 0.472342 0.043 Uiso 0.9608(3) 1 calc R U P A 1
C3_5 C 0.4025(3) 0.4758(2) 0.6006(2) 0.0236(7) Uani 0.9608(3) 1 d . . P A 1
H3A_5 H 0.438200 0.443614 0.564729 0.035 Uiso 0.9608(3) 1 calc R U P A 1
H3B_5 H 0.395719 0.444196 0.649171 0.035 Uiso 0.9608(3) 1 calc R U P A 1
H3C_5 H 0.454357 0.521687 0.622378 0.035 Uiso 0.9608(3) 1 calc R U P A 1
C4_5 C 0.2859(4) 0.5487(2) 0.4670(2) 0.0267(8) Uani 0.9608(3) 1 d . . P A 1
H4A_5 H 0.339852 0.594182 0.485647 0.040 Uiso 0.9608(3) 1 calc R U P A 1
H4B_5 H 0.205218 0.566912 0.432714 0.040 Uiso 0.9608(3) 1 calc R U P A 1
H4C_5 H 0.318797 0.513518 0.432029 0.040 Uiso 0.9608(3) 1 calc R U P A 1
C1_6 C 0.1927(3) 0.8757(2) 0.6841(2) 0.0214(7) Uani 0.9608(3) 1 d . . P A 1
C2_6 C 0.1493(4) 0.8257(2) 0.7476(2) 0.0256(8) Uani 0.9608(3) 1 d . . P A 1
H2A_6 H 0.142591 0.859157 0.794866 0.038 Uiso 0.9608(3) 1 calc R U P A 1
H2B_6 H 0.207701 0.783255 0.770811 0.038 Uiso 0.9608(3) 1 calc R U P A 1
H2C_6 H 0.069808 0.802760 0.717460 0.038 Uiso 0.9608(3) 1 calc R U P A 1
C3_6 C 0.1112(4) 0.9485(2) 0.6592(3) 0.0319(9) Uani 0.9608(3) 1 d . . P A 1
H3A_6 H 0.121726 0.981699 0.710193 0.048 Uiso 0.9608(3) 1 calc R U P A 1
H3B_6 H 0.026303 0.931823 0.636489 0.048 Uiso 0.9608(3) 1 calc R U P A 1
H3C_6 H 0.133467 0.978568 0.615076 0.048 Uiso 0.9608(3) 1 calc R U P A 1
C4_6 C 0.3224(3) 0.9044(2) 0.7312(3) 0.0297(8) Uani 0.9608(3) 1 d . . P A 1
H4A_6 H 0.349198 0.940341 0.693642 0.045 Uiso 0.9608(3) 1 calc R U P A 1
H4B_6 H 0.377331 0.859023 0.745943 0.045 Uiso 0.9608(3) 1 calc R U P A 1
H4C_6 H 0.323229 0.932251 0.784060 0.045 Uiso 0.9608(3) 1 calc R U P A 1
C1_7 C 0.0519(3) 0.7966(2) 0.5085(2) 0.0235(7) Uani 0.9608(3) 1 d . . P A 1
C2_7 C 0.0741(3) 0.7406(2) 0.4406(2) 0.0267(8) Uani 0.9608(3) 1 d . . P A 1
H2A_7 H 0.115389 0.692836 0.468976 0.040 Uiso 0.9608(3) 1 calc R U P A 1
H2B_7 H 0.124898 0.767116 0.410836 0.040 Uiso 0.9608(3) 1 calc R U P A 1
H2C_7 H -0.003707 0.726102 0.398616 0.040 Uiso 0.9608(3) 1 calc R U P A 1
C3_7 C -0.0108(4) 0.8700(2) 0.4618(3) 0.0360(10) Uani 0.9608(3) 1 d . . P A 1
H3A_7 H -0.082840 0.854534 0.414621 0.054 Uiso 0.9608(3) 1 calc R U P A 1
H3B_7 H 0.045165 0.898892 0.438315 0.054 Uiso 0.9608(3) 1 calc R U P A 1
H3C_7 H -0.035070 0.903896 0.502252 0.054 Uiso 0.9608(3) 1 calc R U P A 1
C4_7 C -0.0327(4) 0.7544(2) 0.5517(3) 0.0310(9) Uani 0.9608(3) 1 d . . P A 1
H4A_7 H -0.106437 0.736876 0.507347 0.047 Uiso 0.9608(3) 1 calc R U P A 1
H4B_7 H -0.054409 0.790981 0.591075 0.047 Uiso 0.9608(3) 1 calc R U P A 1
H4C_7 H 0.009300 0.708539 0.584160 0.047 Uiso 0.9608(3) 1 calc R U P A 1
Bi1_11 Bi 0.2855(3) 0.71252(16) 0.55980(18) 0.01464(4) Uani 0.0392(3) 1 d G . P
A 2
P1_11 P 0.4985(5) 0.7882(6) 0.6264(7) 0.025 Uiso 0.0392(3) 1 d G U P A 2
P2_11 P 0.3123(10) 0.5698(3) 0.6362(7) 0.025 Uiso 0.0392(3) 1 d G U P A 2
P3_11 P 0.1221(8) 0.7912(6) 0.6156(8) 0.025 Uiso 0.0392(3) 1 d G U P A 2
C1_12 C 0.5586(8) 0.7975(8) 0.5337(11) 0.025 Uiso 0.0392(3) 1 d G U P A 2
C2_12 C 0.4796(13) 0.8568(8) 0.4669(11) 0.025 Uiso 0.0392(3) 1 d G U P A 2
H2A_12 H 0.395602 0.837967 0.446820 0.037 Uiso 0.0392(3) 1 calc R U P A 2
H2B_12 H 0.482415 0.908655 0.494026 0.037 Uiso 0.0392(3) 1 calc R U P A 2
H2C_12 H 0.511100 0.861094 0.417846 0.037 Uiso 0.0392(3) 1 calc R U P A 2
C3_12 C 0.6916(9) 0.8280(11) 0.5650(15) 0.025 Uiso 0.0392(3) 1 d G U P A 2
H3A_12 H 0.742020 0.790916 0.607170 0.037 Uiso 0.0392(3) 1 calc R U P A 2
H3B_12 H 0.722635 0.832361 0.515763 0.037 Uiso 0.0392(3) 1 calc R U P A 2
H3C_12 H 0.693951 0.879922 0.591943 0.037 Uiso 0.0392(3) 1 calc R U P A 2
C4_12 C 0.5558(9) 0.7158(9) 0.4897(10) 0.025 Uiso 0.0392(3) 1 d G U P A 2
H4A_12 H 0.472221 0.696144 0.469762 0.037 Uiso 0.0392(3) 1 calc R U P A 2
H4B_12 H 0.586646 0.721246 0.440463 0.037 Uiso 0.0392(3) 1 calc R U P A 2
H4C_12 H 0.606778 0.678474 0.531262 0.037 Uiso 0.0392(3) 1 calc R U P A 2
C1_13 C 0.5926(6) 0.7173(9) 0.7062(8) 0.025 Uiso 0.0392(3) 1 d G U P A 2
C2_13 C 0.5417(11) 0.7092(10) 0.7834(6) 0.025 Uiso 0.0392(3) 1 d G U P A 2
H2A_13 H 0.457794 0.690272 0.762657 0.037 Uiso 0.0392(3) 1 calc R U P A 2
H2B_13 H 0.591333 0.671552 0.825214 0.037 Uiso 0.0392(3) 1 calc R U P A 2
H2C_13 H 0.543953 0.760758 0.811148 0.037 Uiso 0.0392(3) 1 calc R U P A 2
C3_13 C 0.5899(6) 0.6352(8) 0.6632(10) 0.025 Uiso 0.0392(3) 1 d G U P A 2
H3A_13 H 0.506144 0.616085 0.642116 0.037 Uiso 0.0392(3) 1 calc R U P A 2
H3B_13 H 0.622683 0.639926 0.614736 0.037 Uiso 0.0392(3) 1 calc R U P A 2
H3C_13 H 0.639360 0.597909 0.705508 0.037 Uiso 0.0392(3) 1 calc R U P A 2
C4_13 C 0.7256(6) 0.7473(12) 0.7394(12) 0.025 Uiso 0.0392(3) 1 d G U P A 2
H4A_13 H 0.757889 0.752493 0.690846 0.037 Uiso 0.0392(3) 1 calc R U P A 2
H4B_13 H 0.727663 0.798847 0.767176 0.037 Uiso 0.0392(3) 1 calc R U P A 2
H4C_13 H 0.775043 0.709642 0.781241 0.037 Uiso 0.0392(3) 1 calc R U P A 2
C1_14 C 0.2631(13) 0.49948(18) 0.5447(11) 0.025 Uiso 0.0392(3) 1 d G U P A 2
C2_14 C 0.3571(14) 0.4989(4) 0.4945(11) 0.025 Uiso 0.0392(3) 1 d G U P A 2
H2A_14 H 0.363606 0.551930 0.472403 0.037 Uiso 0.0392(3) 1 calc R U P A 2
H2B_14 H 0.436401 0.482478 0.533111 0.037 Uiso 0.0392(3) 1 calc R U P A 2
H2C_14 H 0.330756 0.461777 0.446152 0.037 Uiso 0.0392(3) 1 calc R U P A 2
C3_14 C 0.2533(18) 0.4152(2) 0.5795(15) 0.025 Uiso 0.0392(3) 1 d G U P A 2
H3A_14 H 0.332457 0.399127 0.618495 0.037 Uiso 0.0392(3) 1 calc R U P A 2
H3B_14 H 0.193422 0.415210 0.610712 0.037 Uiso 0.0392(3) 1 calc R U P A 2
H3C_14 H 0.227808 0.378119 0.531118 0.037 Uiso 0.0392(3) 1 calc R U P A 2
C4_14 C 0.1374(12) 0.5247(5) 0.4829(10) 0.025 Uiso 0.0392(3) 1 d G U P A 2
H4A_14 H 0.143267 0.577861 0.460837 0.037 Uiso 0.0392(3) 1 calc R U P A 2
H4B_14 H 0.111980 0.487539 0.434597 0.037 Uiso 0.0392(3) 1 calc R U P A 2
H4C_14 H 0.077595 0.524630 0.514192 0.037 Uiso 0.0392(3) 1 calc R U P A 2
C1_15 C 0.2003(13) 0.5704(7) 0.6967(9) 0.025 Uiso 0.0392(3) 1 d G U P A 2
C2_15 C 0.2413(16) 0.6294(10) 0.7731(6) 0.025 Uiso 0.0392(3) 1 d G U P A 2
H2A_15 H 0.320782 0.613528 0.811814 0.037 Uiso 0.0392(3) 1 calc R U P A 2
H2B_15 H 0.246860 0.682549 0.750984 0.037 Uiso 0.0392(3) 1 calc R U P A 2
H2C_15 H 0.181959 0.629335 0.804860 0.037 Uiso 0.0392(3) 1 calc R U P A 2
C3_15 C 0.0742(11) 0.5962(7) 0.6358(10) 0.025 Uiso 0.0392(3) 1 d G U P A 2
H3A_15 H 0.047749 0.559187 0.587385 0.037 Uiso 0.0392(3) 1 calc R U P A 2
H3B_15 H 0.015151 0.596139 0.667749 0.037 Uiso 0.0392(3) 1 calc R U P A 2
H3C_15 H 0.080052 0.649353 0.613873 0.037 Uiso 0.0392(3) 1 calc R U P A 2
C4_15 C 0.1894(19) 0.4865(8) 0.7323(13) 0.025 Uiso 0.0392(3) 1 d G U P A 2
H4A_15 H 0.163564 0.449081 0.684298 0.037 Uiso 0.0392(3) 1 calc R U P A 2
H4B_15 H 0.268298 0.470311 0.771553 0.037 Uiso 0.0392(3) 1 calc R U P A 2
H4C_15 H 0.129404 0.487372 0.763422 0.037 Uiso 0.0392(3) 1 calc R U P A 2
C1_16 C 0.0159(8) 0.8339(7) 0.5157(10) 0.025 Uiso 0.0392(3) 1 d G U P A 2
C2_16 C -0.0591(5) 0.7668(9) 0.4587(11) 0.025 Uiso 0.0392(3) 1 d G U P A 2
H2A_16 H -0.004081 0.729691 0.443541 0.037 Uiso 0.0392(3) 1 calc R U P A 2
H2B_16 H -0.105668 0.738856 0.490633 0.037 Uiso 0.0392(3) 1 calc R U P A 2
H2C_16 H -0.114811 0.789442 0.406036 0.037 Uiso 0.0392(3) 1 calc R U P A 2
C3_16 C -0.0715(12) 0.8926(9) 0.5397(15) 0.025 Uiso 0.0392(3) 1 d G U P A 2
H3A_16 H -0.024361 0.934942 0.575669 0.037 Uiso 0.0392(3) 1 calc R U P A 2
H3B_16 H -0.127230 0.915172 0.486973 0.037 Uiso 0.0392(3) 1 calc R U P A 2
H3C_16 H -0.118087 0.864585 0.571570 0.037 Uiso 0.0392(3) 1 calc R U P A 2
C4_16 C 0.0890(11) 0.8784(6) 0.4647(10) 0.025 Uiso 0.0392(3) 1 d G U P A 2
H4A_16 H 0.144201 0.841493 0.449499 0.037 Uiso 0.0392(3) 1 calc R U P A 2
H4B_16 H 0.032772 0.900728 0.412014 0.037 Uiso 0.0392(3) 1 calc R U P A 2
H4C_16 H 0.135956 0.920952 0.500405 0.037 Uiso 0.0392(3) 1 calc R U P A 2
C1_17 C 0.2121(14) 0.8712(6) 0.6840(9) 0.025 Uiso 0.0392(3) 1 d G U P A 2
C2_17 C 0.3008(16) 0.8352(9) 0.7673(7) 0.025 Uiso 0.0392(3) 1 d G U P A 2
H2A_17 H 0.355554 0.798049 0.751850 0.037 Uiso 0.0392(3) 1 calc R U P A 2
H2B_17 H 0.348399 0.877454 0.803158 0.037 Uiso 0.0392(3) 1 calc R U P A 2
H2C_17 H 0.254475 0.807289 0.799380 0.037 Uiso 0.0392(3) 1 calc R U P A 2
C3_17 C 0.2859(14) 0.9159(3) 0.6336(10) 0.025 Uiso 0.0392(3) 1 d G U P A 2
H3A_17 H 0.230135 0.938703 0.581024 0.037 Uiso 0.0392(3) 1 calc R U P A 2
H3B_17 H 0.333042 0.958180 0.669795 0.037 Uiso 0.0392(3) 1 calc R U P A 2
H3C_17 H 0.341055 0.879045 0.618297 0.037 Uiso 0.0392(3) 1 calc R U P A 2
C4_17 C 0.1255(18) 0.9300(9) 0.7087(13) 0.025 Uiso 0.0392(3) 1 d G U P A 2
H4A_17 H 0.069427 0.952839 0.656215 0.037 Uiso 0.0392(3) 1 calc R U P A 2
H4B_17 H 0.079238 0.902092 0.740818 0.037 Uiso 0.0392(3) 1 calc R U P A 2
H4C_17 H 0.173162 0.972256 0.744595 0.037 Uiso 0.0392(3) 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_1 P3_1 2.6890(9) . ?
Bi1_1 P2_1 2.6971(9) . ?
Bi1_1 P1_1 2.7011(9) . ?
P1_1 C1_2 1.902(4) . ?
P1_1 C1_3 1.916(4) . ?
P2_1 C1_5 1.897(3) . ?
P2_1 C1_4 1.910(4) . ?
P3_1 C1_7 1.897(4) . ?
P3_1 C1_6 1.912(3) . ?
C1_2 C3_2 1.535(5) . ?
C1_2 C2_2 1.536(5) . ?
C1_2 C4_2 1.545(5) . ?
C2_2 H2A_2 0.9800 . ?
C2_2 H2B_2 0.9800 . ?
C2_2 H2C_2 0.9800 . ?
C3_2 H3A_2 0.9800 . ?
C3_2 H3B_2 0.9800 . ?
C3_2 H3C_2 0.9800 . ?
C4_2 H4A_2 0.9800 . ?
C4_2 H4B_2 0.9800 . ?
C4_2 H4C_2 0.9800 . ?
C1_3 C2_3 1.513(5) . ?
C1_3 C3_3 1.533(5) . ?
C1_3 C4_3 1.535(5) . ?
C2_3 H2A_3 0.9800 . ?
C2_3 H2B_3 0.9800 . ?
C2_3 H2C_3 0.9800 . ?
C3_3 H3A_3 0.9800 . ?
C3_3 H3B_3 0.9800 . ?
C3_3 H3C_3 0.9800 . ?
C4_3 H4A_3 0.9800 . ?
C4_3 H4B_3 0.9800 . ?
C4_3 H4C_3 0.9800 . ?
C1_4 C3_4 1.520(6) . ?
C1_4 C4_4 1.538(5) . ?
C1_4 C2_4 1.546(5) . ?
C2_4 H2A_4 0.9800 . ?
C2_4 H2B_4 0.9800 . ?
C2_4 H2C_4 0.9800 . ?
C3_4 H3A_4 0.9800 . ?
C3_4 H3B_4 0.9800 . ?
C3_4 H3C_4 0.9800 . ?
C4_4 H4A_4 0.9800 . ?
C4_4 H4B_4 0.9800 . ?
C4_4 H4C_4 0.9800 . ?
C1_5 C3_5 1.529(5) . ?
C1_5 C4_5 1.539(5) . ?
C1_5 C2_5 1.539(5) . ?
C2_5 H2A_5 0.9800 . ?
C2_5 H2B_5 0.9800 . ?
C2_5 H2C_5 0.9800 . ?
C3_5 H3A_5 0.9800 . ?
C3_5 H3B_5 0.9800 . ?
C3_5 H3C_5 0.9800 . ?
C4_5 H4A_5 0.9800 . ?
C4_5 H4B_5 0.9800 . ?
C4_5 H4C_5 0.9800 . ?
C1_6 C3_6 1.530(5) . ?
C1_6 C2_6 1.538(5) . ?
C1_6 C4_6 1.541(5) . ?
C2_6 H2A_6 0.9800 . ?
C2_6 H2B_6 0.9800 . ?
C2_6 H2C_6 0.9800 . ?
C3_6 H3A_6 0.9800 . ?
C3_6 H3B_6 0.9800 . ?
C3_6 H3C_6 0.9800 . ?
C4_6 H4A_6 0.9800 . ?
C4_6 H4B_6 0.9800 . ?
C4_6 H4C_6 0.9800 . ?
C1_7 C3_7 1.522(5) . ?
C1_7 C2_7 1.541(5) . ?
C1_7 C4_7 1.548(5) . ?
C2_7 H2A_7 0.9800 . ?
C2_7 H2B_7 0.9800 . ?
C2_7 H2C_7 0.9800 . ?
C3_7 H3A_7 0.9800 . ?
C3_7 H3B_7 0.9800 . ?
C3_7 H3C_7 0.9800 . ?
C4_7 H4A_7 0.9800 . ?
C4_7 H4B_7 0.9800 . ?
C4_7 H4C_7 0.9800 . ?
Bi1_11 P2_11 2.6942 . ?
Bi1_11 P3_11 2.6942 . ?
Bi1_11 P1_11 2.6942 . ?
P1_11 C1_12 1.8577 . ?
P1_11 C1_13 1.8578 . ?
P2_11 C1_14 1.8576 . ?
P2_11 C1_15 1.8578 . ?
P3_11 C1_16 1.8579 . ?
P3_11 C1_17 1.8579 . ?
C1_12 C3_12 1.5545 . ?
C1_12 C2_12 1.5546 . ?
C1_12 C4_12 1.5549 . ?
C2_12 H2A_12 0.9800 . ?
C2_12 H2B_12 0.9800 . ?
C2_12 H2C_12 0.9800 . ?
C3_12 H3A_12 0.9800 . ?
C3_12 H3B_12 0.9800 . ?
C3_12 H3C_12 0.9800 . ?
C4_12 H4A_12 0.9800 . ?
C4_12 H4B_12 0.9800 . ?
C4_12 H4C_12 0.9800 . ?
C1_13 C4_13 1.5531 . ?
C1_13 C2_13 1.5538 . ?
C1_13 C3_13 1.5539 . ?
C2_13 H2A_13 0.9800 . ?
C2_13 H2B_13 0.9800 . ?
C2_13 H2C_13 0.9800 . ?
C3_13 H3A_13 0.9800 . ?
C3_13 H3B_13 0.9800 . ?
C3_13 H3C_13 0.9800 . ?
C4_13 H4A_13 0.9800 . ?
C4_13 H4B_13 0.9800 . ?
C4_13 H4C_13 0.9800 . ?
C1_14 C3_14 1.5535 . ?
C1_14 C4_14 1.5538 . ?
C1_14 C2_14 1.5540 . ?
C2_14 H2A_14 0.9800 . ?
C2_14 H2B_14 0.9800 . ?
C2_14 H2C_14 0.9800 . ?
C3_14 H3A_14 0.9800 . ?
C3_14 H3B_14 0.9800 . ?
C3_14 H3C_14 0.9800 . ?
C4_14 H4A_14 0.9800 . ?
C4_14 H4B_14 0.9800 . ?
C4_14 H4C_14 0.9800 . ?
C1_15 C2_15 1.5541 . ?
C1_15 C3_15 1.5544 . ?
C1_15 C4_15 1.5554 . ?
C2_15 H2A_15 0.9800 . ?
C2_15 H2B_15 0.9800 . ?
C2_15 H2C_15 0.9800 . ?
C3_15 H3A_15 0.9800 . ?
C3_15 H3B_15 0.9800 . ?
C3_15 H3C_15 0.9800 . ?
C4_15 H4A_15 0.9800 . ?
C4_15 H4B_15 0.9800 . ?
C4_15 H4C_15 0.9800 . ?
C1_16 C3_16 1.5536 . ?
C1_16 C2_16 1.5538 . ?
C1_16 C4_16 1.5540 . ?
C2_16 H2A_16 0.9800 . ?
C2_16 H2B_16 0.9800 . ?
C2_16 H2C_16 0.9800 . ?
C3_16 H3A_16 0.9800 . ?
C3_16 H3B_16 0.9800 . ?
C3_16 H3C_16 0.9800 . ?
C4_16 H4A_16 0.9800 . ?
C4_16 H4B_16 0.9800 . ?
C4_16 H4C_16 0.9800 . ?
C1_17 C2_17 1.5534 . ?
C1_17 C4_17 1.5540 . ?
C1_17 C3_17 1.5541 . ?
C2_17 H2A_17 0.9800 . ?
C2_17 H2B_17 0.9800 . ?
C2_17 H2C_17 0.9800 . ?
C3_17 H3A_17 0.9800 . ?
C3_17 H3B_17 0.9800 . ?
C3_17 H3C_17 0.9800 . ?
C4_17 H4A_17 0.9800 . ?
C4_17 H4B_17 0.9800 . ?
C4_17 H4C_17 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
P3_1 Bi1_1 P2_1 105.93(3) . . ?
P3_1 Bi1_1 P1_1 104.11(3) . . ?
P2_1 Bi1_1 P1_1 106.87(3) . . ?
C1_2 P1_1 C1_3 110.56(16) . . ?
C1_2 P1_1 Bi1_1 96.09(11) . . ?
C1_3 P1_1 Bi1_1 109.68(11) . . ?
C1_5 P2_1 C1_4 110.35(16) . . ?
C1_5 P2_1 Bi1_1 109.16(11) . . ?
C1_4 P2_1 Bi1_1 96.28(12) . . ?
C1_7 P3_1 C1_6 110.37(16) . . ?
C1_7 P3_1 Bi1_1 111.12(12) . . ?
C1_6 P3_1 Bi1_1 96.43(11) . . ?
C3_2 C1_2 C2_2 108.5(3) . . ?
C3_2 C1_2 C4_2 108.0(3) . . ?
C2_2 C1_2 C4_2 106.9(3) . . ?
C3_2 C1_2 P1_1 104.3(2) . . ?
C2_2 C1_2 P1_1 110.6(2) . . ?
C4_2 C1_2 P1_1 118.2(3) . . ?
C1_2 C2_2 H2A_2 109.5 . . ?
C1_2 C2_2 H2B_2 109.5 . . ?
H2A_2 C2_2 H2B_2 109.5 . . ?
C1_2 C2_2 H2C_2 109.5 . . ?
H2A_2 C2_2 H2C_2 109.5 . . ?
H2B_2 C2_2 H2C_2 109.5 . . ?
C1_2 C3_2 H3A_2 109.5 . . ?
C1_2 C3_2 H3B_2 109.5 . . ?
H3A_2 C3_2 H3B_2 109.5 . . ?
C1_2 C3_2 H3C_2 109.5 . . ?
H3A_2 C3_2 H3C_2 109.5 . . ?
H3B_2 C3_2 H3C_2 109.5 . . ?
C1_2 C4_2 H4A_2 109.5 . . ?
C1_2 C4_2 H4B_2 109.5 . . ?
H4A_2 C4_2 H4B_2 109.5 . . ?
C1_2 C4_2 H4C_2 109.5 . . ?
H4A_2 C4_2 H4C_2 109.5 . . ?
H4B_2 C4_2 H4C_2 109.5 . . ?
C2_3 C1_3 C3_3 107.0(3) . . ?
C2_3 C1_3 C4_3 110.5(3) . . ?
C3_3 C1_3 C4_3 109.0(3) . . ?
C2_3 C1_3 P1_1 105.1(2) . . ?
C3_3 C1_3 P1_1 107.3(3) . . ?
C4_3 C1_3 P1_1 117.4(2) . . ?
C1_3 C2_3 H2A_3 109.5 . . ?
C1_3 C2_3 H2B_3 109.5 . . ?
H2A_3 C2_3 H2B_3 109.5 . . ?
C1_3 C2_3 H2C_3 109.5 . . ?
H2A_3 C2_3 H2C_3 109.5 . . ?
H2B_3 C2_3 H2C_3 109.5 . . ?
C1_3 C3_3 H3A_3 109.5 . . ?
C1_3 C3_3 H3B_3 109.5 . . ?
H3A_3 C3_3 H3B_3 109.5 . . ?
C1_3 C3_3 H3C_3 109.5 . . ?
H3A_3 C3_3 H3C_3 109.5 . . ?
H3B_3 C3_3 H3C_3 109.5 . . ?
C1_3 C4_3 H4A_3 109.5 . . ?
C1_3 C4_3 H4B_3 109.5 . . ?
H4A_3 C4_3 H4B_3 109.5 . . ?
C1_3 C4_3 H4C_3 109.5 . . ?
H4A_3 C4_3 H4C_3 109.5 . . ?
H4B_3 C4_3 H4C_3 109.5 . . ?
C3_4 C1_4 C4_4 108.9(3) . . ?
C3_4 C1_4 C2_4 108.7(3) . . ?
C4_4 C1_4 C2_4 107.2(3) . . ?
C3_4 C1_4 P2_1 118.1(3) . . ?
C4_4 C1_4 P2_1 108.9(3) . . ?
C2_4 C1_4 P2_1 104.4(3) . . ?
C1_4 C2_4 H2A_4 109.5 . . ?
C1_4 C2_4 H2B_4 109.5 . . ?
H2A_4 C2_4 H2B_4 109.5 . . ?
C1_4 C2_4 H2C_4 109.5 . . ?
H2A_4 C2_4 H2C_4 109.5 . . ?
H2B_4 C2_4 H2C_4 109.5 . . ?
C1_4 C3_4 H3A_4 109.5 . . ?
C1_4 C3_4 H3B_4 109.5 . . ?
H3A_4 C3_4 H3B_4 109.5 . . ?
C1_4 C3_4 H3C_4 109.5 . . ?
H3A_4 C3_4 H3C_4 109.5 . . ?
H3B_4 C3_4 H3C_4 109.5 . . ?
C1_4 C4_4 H4A_4 109.5 . . ?
C1_4 C4_4 H4B_4 109.5 . . ?
H4A_4 C4_4 H4B_4 109.5 . . ?
C1_4 C4_4 H4C_4 109.5 . . ?
H4A_4 C4_4 H4C_4 109.5 . . ?
H4B_4 C4_4 H4C_4 109.5 . . ?
C3_5 C1_5 C4_5 109.5(3) . . ?
C3_5 C1_5 C2_5 109.3(3) . . ?
C4_5 C1_5 C2_5 107.0(3) . . ?
C3_5 C1_5 P2_1 117.9(2) . . ?
C4_5 C1_5 P2_1 104.6(2) . . ?
C2_5 C1_5 P2_1 108.0(2) . . ?
C1_5 C2_5 H2A_5 109.5 . . ?
C1_5 C2_5 H2B_5 109.5 . . ?
H2A_5 C2_5 H2B_5 109.5 . . ?
C1_5 C2_5 H2C_5 109.5 . . ?
H2A_5 C2_5 H2C_5 109.5 . . ?
H2B_5 C2_5 H2C_5 109.5 . . ?
C1_5 C3_5 H3A_5 109.5 . . ?
C1_5 C3_5 H3B_5 109.5 . . ?
H3A_5 C3_5 H3B_5 109.5 . . ?
C1_5 C3_5 H3C_5 109.5 . . ?
H3A_5 C3_5 H3C_5 109.5 . . ?
H3B_5 C3_5 H3C_5 109.5 . . ?
C1_5 C4_5 H4A_5 109.5 . . ?
C1_5 C4_5 H4B_5 109.5 . . ?
H4A_5 C4_5 H4B_5 109.5 . . ?
C1_5 C4_5 H4C_5 109.5 . . ?
H4A_5 C4_5 H4C_5 109.5 . . ?
H4B_5 C4_5 H4C_5 109.5 . . ?
C3_6 C1_6 C2_6 108.6(3) . . ?
C3_6 C1_6 C4_6 107.7(3) . . ?
C2_6 C1_6 C4_6 108.1(3) . . ?
C3_6 C1_6 P3_1 109.4(2) . . ?
C2_6 C1_6 P3_1 118.7(2) . . ?
C4_6 C1_6 P3_1 103.8(2) . . ?
C1_6 C2_6 H2A_6 109.5 . . ?
C1_6 C2_6 H2B_6 109.5 . . ?
H2A_6 C2_6 H2B_6 109.5 . . ?
C1_6 C2_6 H2C_6 109.5 . . ?
H2A_6 C2_6 H2C_6 109.5 . . ?
H2B_6 C2_6 H2C_6 109.5 . . ?
C1_6 C3_6 H3A_6 109.5 . . ?
C1_6 C3_6 H3B_6 109.5 . . ?
H3A_6 C3_6 H3B_6 109.5 . . ?
C1_6 C3_6 H3C_6 109.5 . . ?
H3A_6 C3_6 H3C_6 109.5 . . ?
H3B_6 C3_6 H3C_6 109.5 . . ?
C1_6 C4_6 H4A_6 109.5 . . ?
C1_6 C4_6 H4B_6 109.5 . . ?
H4A_6 C4_6 H4B_6 109.5 . . ?
C1_6 C4_6 H4C_6 109.5 . . ?
H4A_6 C4_6 H4C_6 109.5 . . ?
H4B_6 C4_6 H4C_6 109.5 . . ?
C3_7 C1_7 C2_7 107.6(3) . . ?
C3_7 C1_7 C4_7 109.6(3) . . ?
C2_7 C1_7 C4_7 108.3(3) . . ?
C3_7 C1_7 P3_1 108.1(3) . . ?
C2_7 C1_7 P3_1 106.5(3) . . ?
C4_7 C1_7 P3_1 116.3(3) . . ?
C1_7 C2_7 H2A_7 109.5 . . ?
C1_7 C2_7 H2B_7 109.5 . . ?
H2A_7 C2_7 H2B_7 109.5 . . ?
C1_7 C2_7 H2C_7 109.5 . . ?
H2A_7 C2_7 H2C_7 109.5 . . ?
H2B_7 C2_7 H2C_7 109.5 . . ?
C1_7 C3_7 H3A_7 109.5 . . ?
C1_7 C3_7 H3B_7 109.5 . . ?
H3A_7 C3_7 H3B_7 109.5 . . ?
C1_7 C3_7 H3C_7 109.5 . . ?
H3A_7 C3_7 H3C_7 109.5 . . ?
H3B_7 C3_7 H3C_7 109.5 . . ?
C1_7 C4_7 H4A_7 109.5 . . ?
C1_7 C4_7 H4B_7 109.5 . . ?
H4A_7 C4_7 H4B_7 109.5 . . ?
C1_7 C4_7 H4C_7 109.5 . . ?
H4A_7 C4_7 H4C_7 109.5 . . ?
H4B_7 C4_7 H4C_7 109.5 . . ?
P2_11 Bi1_11 P3_11 106.3 . . ?
P2_11 Bi1_11 P1_11 106.3 . . ?
P3_11 Bi1_11 P1_11 106.3 . . ?
C1_12 P1_11 C1_13 109.8 . . ?
C1_12 P1_11 Bi1_11 103.9 . . ?
C1_13 P1_11 Bi1_11 103.9 . . ?
C1_14 P2_11 C1_15 109.8 . . ?
C1_14 P2_11 Bi1_11 103.9 . . ?
C1_15 P2_11 Bi1_11 104.0 . . ?
C1_16 P3_11 C1_17 109.8 . . ?
C1_16 P3_11 Bi1_11 103.9 . . ?
C1_17 P3_11 Bi1_11 104.0 . . ?
C3_12 C1_12 C2_12 109.0 . . ?
C3_12 C1_12 C4_12 109.0 . . ?
C2_12 C1_12 C4_12 109.2 . . ?
C3_12 C1_12 P1_11 110.1 . . ?
C2_12 C1_12 P1_11 109.7 . . ?
C4_12 C1_12 P1_11 109.9 . . ?
C1_12 C2_12 H2A_12 109.5 . . ?
C1_12 C2_12 H2B_12 109.5 . . ?
H2A_12 C2_12 H2B_12 109.5 . . ?
C1_12 C2_12 H2C_12 109.5 . . ?
H2A_12 C2_12 H2C_12 109.5 . . ?
H2B_12 C2_12 H2C_12 109.5 . . ?
C1_12 C3_12 H3A_12 109.5 . . ?
C1_12 C3_12 H3B_12 109.5 . . ?
H3A_12 C3_12 H3B_12 109.5 . . ?
C1_12 C3_12 H3C_12 109.5 . . ?
H3A_12 C3_12 H3C_12 109.5 . . ?
H3B_12 C3_12 H3C_12 109.5 . . ?
C1_12 C4_12 H4A_12 109.5 . . ?
C1_12 C4_12 H4B_12 109.5 . . ?
H4A_12 C4_12 H4B_12 109.5 . . ?
C1_12 C4_12 H4C_12 109.5 . . ?
H4A_12 C4_12 H4C_12 109.5 . . ?
H4B_12 C4_12 H4C_12 109.5 . . ?
C4_13 C1_13 C2_13 109.3 . . ?
C4_13 C1_13 C3_13 109.3 . . ?
C2_13 C1_13 C3_13 109.2 . . ?
C4_13 C1_13 P1_11 109.7 . . ?
C2_13 C1_13 P1_11 109.7 . . ?
C3_13 C1_13 P1_11 109.7 . . ?
C1_13 C2_13 H2A_13 109.5 . . ?
C1_13 C2_13 H2B_13 109.5 . . ?
H2A_13 C2_13 H2B_13 109.5 . . ?
C1_13 C2_13 H2C_13 109.5 . . ?
H2A_13 C2_13 H2C_13 109.5 . . ?
H2B_13 C2_13 H2C_13 109.5 . . ?
C1_13 C3_13 H3A_13 109.5 . . ?
C1_13 C3_13 H3B_13 109.5 . . ?
H3A_13 C3_13 H3B_13 109.5 . . ?
C1_13 C3_13 H3C_13 109.5 . . ?
H3A_13 C3_13 H3C_13 109.5 . . ?
H3B_13 C3_13 H3C_13 109.5 . . ?
C1_13 C4_13 H4A_13 109.5 . . ?
C1_13 C4_13 H4B_13 109.5 . . ?
H4A_13 C4_13 H4B_13 109.5 . . ?
C1_13 C4_13 H4C_13 109.5 . . ?
H4A_13 C4_13 H4C_13 109.5 . . ?
H4B_13 C4_13 H4C_13 109.5 . . ?
C3_14 C1_14 C4_14 109.3 . . ?
C3_14 C1_14 C2_14 109.2 . . ?
C4_14 C1_14 C2_14 109.2 . . ?
C3_14 C1_14 P2_11 109.6 . . ?
C4_14 C1_14 P2_11 109.8 . . ?
C2_14 C1_14 P2_11 109.7 . . ?
C1_14 C2_14 H2A_14 109.5 . . ?
C1_14 C2_14 H2B_14 109.5 . . ?
H2A_14 C2_14 H2B_14 109.5 . . ?
C1_14 C2_14 H2C_14 109.5 . . ?
H2A_14 C2_14 H2C_14 109.5 . . ?
H2B_14 C2_14 H2C_14 109.5 . . ?
C1_14 C3_14 H3A_14 109.5 . . ?
C1_14 C3_14 H3B_14 109.5 . . ?
H3A_14 C3_14 H3B_14 109.5 . . ?
C1_14 C3_14 H3C_14 109.5 . . ?
H3A_14 C3_14 H3C_14 109.5 . . ?
H3B_14 C3_14 H3C_14 109.5 . . ?
C1_14 C4_14 H4A_14 109.5 . . ?
C1_14 C4_14 H4B_14 109.5 . . ?
H4A_14 C4_14 H4B_14 109.5 . . ?
C1_14 C4_14 H4C_14 109.5 . . ?
H4A_14 C4_14 H4C_14 109.5 . . ?
H4B_14 C4_14 H4C_14 109.5 . . ?
C2_15 C1_15 C3_15 109.0 . . ?
C2_15 C1_15 C4_15 109.1 . . ?
C3_15 C1_15 C4_15 109.0 . . ?
C2_15 C1_15 P2_11 109.8 . . ?
C3_15 C1_15 P2_11 109.6 . . ?
C4_15 C1_15 P2_11 110.2 . . ?
C1_15 C2_15 H2A_15 109.5 . . ?
C1_15 C2_15 H2B_15 109.5 . . ?
H2A_15 C2_15 H2B_15 109.5 . . ?
C1_15 C2_15 H2C_15 109.5 . . ?
H2A_15 C2_15 H2C_15 109.5 . . ?
H2B_15 C2_15 H2C_15 109.5 . . ?
C1_15 C3_15 H3A_15 109.5 . . ?
C1_15 C3_15 H3B_15 109.5 . . ?
H3A_15 C3_15 H3B_15 109.5 . . ?
C1_15 C3_15 H3C_15 109.5 . . ?
H3A_15 C3_15 H3C_15 109.5 . . ?
H3B_15 C3_15 H3C_15 109.5 . . ?
C1_15 C4_15 H4A_15 109.5 . . ?
C1_15 C4_15 H4B_15 109.5 . . ?
H4A_15 C4_15 H4B_15 109.5 . . ?
C1_15 C4_15 H4C_15 109.5 . . ?
H4A_15 C4_15 H4C_15 109.5 . . ?
H4B_15 C4_15 H4C_15 109.5 . . ?
C3_16 C1_16 C2_16 109.3 . . ?
C3_16 C1_16 C4_16 109.3 . . ?
C2_16 C1_16 C4_16 109.3 . . ?
C3_16 C1_16 P3_11 109.6 . . ?
C2_16 C1_16 P3_11 109.7 . . ?
C4_16 C1_16 P3_11 109.6 . . ?
C1_16 C2_16 H2A_16 109.5 . . ?
C1_16 C2_16 H2B_16 109.5 . . ?
H2A_16 C2_16 H2B_16 109.5 . . ?
C1_16 C2_16 H2C_16 109.5 . . ?
H2A_16 C2_16 H2C_16 109.5 . . ?
H2B_16 C2_16 H2C_16 109.5 . . ?
C1_16 C3_16 H3A_16 109.5 . . ?
C1_16 C3_16 H3B_16 109.5 . . ?
H3A_16 C3_16 H3B_16 109.5 . . ?
C1_16 C3_16 H3C_16 109.5 . . ?
H3A_16 C3_16 H3C_16 109.5 . . ?
H3B_16 C3_16 H3C_16 109.5 . . ?
C1_16 C4_16 H4A_16 109.5 . . ?
C1_16 C4_16 H4B_16 109.5 . . ?
H4A_16 C4_16 H4B_16 109.5 . . ?
C1_16 C4_16 H4C_16 109.5 . . ?
H4A_16 C4_16 H4C_16 109.5 . . ?
H4B_16 C4_16 H4C_16 109.5 . . ?
C2_17 C1_17 C4_17 109.3 . . ?
C2_17 C1_17 C3_17 109.3 . . ?
C4_17 C1_17 C3_17 109.3 . . ?
C2_17 C1_17 P3_11 109.6 . . ?
C4_17 C1_17 P3_11 109.6 . . ?
C3_17 C1_17 P3_11 109.7 . . ?
C1_17 C2_17 H2A_17 109.5 . . ?
C1_17 C2_17 H2B_17 109.5 . . ?
H2A_17 C2_17 H2B_17 109.5 . . ?
C1_17 C2_17 H2C_17 109.5 . . ?
H2A_17 C2_17 H2C_17 109.5 . . ?
H2B_17 C2_17 H2C_17 109.5 . . ?
C1_17 C3_17 H3A_17 109.5 . . ?
C1_17 C3_17 H3B_17 109.5 . . ?
H3A_17 C3_17 H3B_17 109.5 . . ?
C1_17 C3_17 H3C_17 109.5 . . ?
H3A_17 C3_17 H3C_17 109.5 . . ?
H3B_17 C3_17 H3C_17 109.5 . . ?
C1_17 C4_17 H4A_17 109.5 . . ?
C1_17 C4_17 H4B_17 109.5 . . ?
H4A_17 C4_17 H4B_17 109.5 . . ?
C1_17 C4_17 H4C_17 109.5 . . ?
H4A_17 C4_17 H4C_17 109.5 . . ?
H4B_17 C4_17 H4C_17 109.5 . . ?

_refine_diff_density_max         2.082
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.143

_audit_creation_date             2021-02-05
_cell_oxdiff_length_a            11.5922(3)
_cell_oxdiff_length_b            16.9431(3)
_cell_oxdiff_length_c            16.3221(4)
_cell_oxdiff_angle_alpha         89.9777(18)
_cell_oxdiff_angle_beta          108.061(2)
_cell_oxdiff_angle_gamma         90.0588(18)
_cell_oxdiff_volume              3047.82(11)
_cell_oxdiff_measurement_reflns_used 14042
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 2 0.0252
2 1 -2 0.0404
-2 -1 2 0.0471
0 2 1 0.0352
0 2 -1 0.0453
1 -1 -1 0.0456
-1 1 1 0.0170
1 0 -2 0.0416
1 -1 0 0.0345
-2 1 -2 0.0530
-1 -1 0 0.0487
-1 -2 -1 0.0614
0 -1 1 0.0312
1 -2 -1 0.0393
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9994 1.0002 2.0031 -0.0171 0.0264 0.0981
2.0010 0.9993 -2.0050 -0.0287 0.0665 -0.1191
-2.0010 -0.9993 2.0050 0.0287 -0.0665 0.1191
0.0013 1.9994 0.9999 -0.0491 0.0705 0.0415
0.0006 1.9971 -1.0052 -0.0922 0.0160 -0.0183
0.9998 -0.9991 -1.0005 0.0386 0.0008 -0.0682
-0.9998 0.9991 1.0005 -0.0386 -0.0008 0.0682
0.9999 -0.0011 -2.0044 -0.0183 -0.0048 -0.0923
1.0001 -0.9979 0.0021 0.0602 0.0280 -0.0384
-2.0014 0.9944 -2.0080 -0.1284 -0.1322 0.0112
-1.0010 -1.0004 0.0006 0.0104 -0.0713 0.0268
-1.0019 -2.0006 -1.0007 0.0241 -0.1202 -0.0089
-0.0001 -0.9980 1.0039 0.0569 0.0056 0.0241
0.9993 -1.9982 -0.9992 0.0740 -0.0208 -0.0740
_oxdiff_exptl_absorpt_empirical_full_min 0.884
_oxdiff_exptl_absorpt_empirical_full_max 1.132
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_environment      N~2~
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_reflns_av_sigmaI/netI    0.0688
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0249294000
_diffrn_orient_matrix_UB_12      -0.0353404000
_diffrn_orient_matrix_UB_13      0.0215712000
_diffrn_orient_matrix_UB_21      0.0495917000
_diffrn_orient_matrix_UB_22      0.0216645000
_diffrn_orient_matrix_UB_23      0.0271247000
_diffrn_orient_matrix_UB_31      -0.0325773000
_diffrn_orient_matrix_UB_32      0.0058567000
_diffrn_orient_matrix_UB_33      0.0298026000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     18.00  52.00   0.50    6.50    --    8.52-117.00 -75.00   68
  2  ω     28.00  75.00   0.50    6.50    --    8.52-160.00 132.00   94
  3  ω    -20.00   5.00   0.50    6.50    --    8.52 -19.00 -90.00   50
  4  ω    -65.00  -7.00   0.50    6.50    --    8.52 -19.00   0.00  116
  5  ω    -26.00   6.00   0.50    6.50    --    8.52 -99.00-120.00   64
  6  ω    -26.00  42.00   0.50    6.50    --    8.52 -99.00 150.00  136
  7  ω    -26.00  23.00   0.50    6.50    --   -9.46 -99.00-180.00   98
  8  ω     -2.00  23.00   0.50    6.50    --   -9.46 -99.00-150.00   50
;
_diffrn_oxdiff_digest_frames     
;
01a5a067722bf776a66ae7548c061730d300676bb9f
;
_diffrn_oxdiff_digest_hkl        
;
01a0d0c74bbd84f0bb9f9aee65810bda8123bd
;
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_theta     26.32
_reflns_odcompleteness_iscentric 1
_chemical_oxdiff_formula         'Bi C24 P3 H54'

####################################################################### 
# 
# 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_srpx21a_1
_database_code_depnum_ccdc_archive 'CCDC 2451992'
loop_
_audit_author_name
_audit_author_address
'Sascha Reith'
;Philipps University Marburg
Germany
;
_audit_update_record             
;
2025-11-11 deposited with the CCDC.	2025-12-22 downloaded from the CCDC.
;
_audit_creation_date             2024-06-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H60 Bi P3'
_chemical_formula_sum            'C30 H60 Bi P3'
_chemical_formula_weight         722.67
_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'
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                   10.6674(18)
_cell_length_b                   11.2245(18)
_cell_length_c                   16.111(3)
_cell_angle_alpha                105.555(10)
_cell_angle_beta                 90.969(10)
_cell_angle_gamma                115.023(9)
_cell_volume                     1665.1(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9121
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      29.936
_cell_measurement_theta_min      2.336
_shelx_estimated_absorpt_T_max   0.772
_shelx_estimated_absorpt_T_min   0.568
_exptl_absorpt_coefficient_mu    5.455
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6323
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0915 before and 0.0603 after correction.
The Ratio of minimum to maximum transmission is 0.8476.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.117
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            138525
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.047
_diffrn_reflns_theta_min         2.102
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Apex-II CCD'
_diffrn_measurement_method       ?
_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
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9285
_reflns_number_total             9739
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         9739
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0175
_refine_ls_R_factor_gt           0.0156
_refine_ls_restrained_S_all      1.069
_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)+(0.0102P)²+0.7884P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0312
_refine_ls_wR_factor_ref         0.0317
_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.a Ternary CH refined with riding coordinates:
 C5(H5), C15(H15), C25(H25)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C6(H6A,H6B), C9(H9A,H9B), C20(H20A,H20B), C8(H8A,H8B), C7(H7A,
 H7B), C27(H27A,H27B), C26(H26A,H26B), C16(H16A,H16B), C19(H19A,H19B), C30(H30A,
 H30B), C29(H29A,H29B), C28(H28A,H28B), C17(H17A,H17B), C18(H18A,H18B)
2.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C12(H12A,H12B,H12C), C23(H23A,H23B,H23C),
 C2(H2A,H2B,H2C), C14(H14A,H14B,H14C), C24(H24A,H24B,H24C), C13(H13A,H13B,H13C),
  C22(H22A,H22B,H22C)
;
_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 0.46967(2) 0.62788(2) 0.15866(2) 0.01160(2) Uani 1 1 d . . . . .
P3 P 0.70584(4) 0.80724(4) 0.26407(3) 0.01307(7) Uani 1 1 d . . . . .
P1 P 0.34838(4) 0.79546(4) 0.17620(3) 0.01270(7) Uani 1 1 d . . . . .
P2 P 0.33707(4) 0.48712(4) 0.26583(3) 0.01282(7) Uani 1 1 d . . . . .
C3 C 0.41151(18) 0.77390(18) -0.00270(11) 0.0200(3) Uani 1 1 d . . . . .
H3A H 0.497565 0.860604 0.017737 0.030 Uiso 1 1 calc R U . . .
H3B H 0.374069 0.761403 -0.062026 0.030 Uiso 1 1 calc R U . . .
H3C H 0.432089 0.696729 -0.002557 0.030 Uiso 1 1 calc R U . . .
C5 C 0.49430(16) 0.97037(15) 0.23069(10) 0.0146(3) Uani 1 1 d . . . . .
H5 H 0.539686 0.960241 0.281484 0.017 Uiso 1 1 calc R U . . .
C1 C 0.30336(16) 0.77852(16) 0.05784(10) 0.0151(3) Uani 1 1 d . . . . .
C10 C 0.43478(17) 1.07267(16) 0.27086(11) 0.0186(3) Uani 1 1 d . . . . .
H10A H 0.390511 1.089632 0.223616 0.022 Uiso 1 1 calc R U . . .
H10B H 0.361762 1.031672 0.305544 0.022 Uiso 1 1 calc R U . . .
C6 C 0.61341(16) 1.03428(16) 0.18098(11) 0.0161(3) Uani 1 1 d . . . . .
H6A H 0.653704 0.969190 0.158262 0.019 Uiso 1 1 calc R U . . .
H6B H 0.576123 1.050797 0.130729 0.019 Uiso 1 1 calc R U . . .
C15 C 0.22867(16) 0.57685(16) 0.31269(10) 0.0141(3) Uani 1 1 d . . . . .
H15 H 0.183963 0.593544 0.264742 0.017 Uiso 1 1 calc R U . . .
C25 C 0.69150(16) 0.75552(16) 0.36583(10) 0.0132(3) Uani 1 1 d . . . . .
H25 H 0.594925 0.738914 0.378173 0.016 Uiso 1 1 calc R U . . .
C4 C 0.26718(18) 0.89617(17) 0.05517(11) 0.0194(3) Uani 1 1 d . . . . .
H4A H 0.200271 0.900970 0.095329 0.029 Uiso 1 1 calc R U . . .
H4B H 0.225643 0.878891 -0.004137 0.029 Uiso 1 1 calc R U . . .
H4C H 0.352515 0.983768 0.072603 0.029 Uiso 1 1 calc R U . . .
C12 C 0.30416(19) 0.27091(17) 0.11978(11) 0.0222(3) Uani 1 1 d . . . . .
H12A H 0.340273 0.331149 0.082943 0.033 Uiso 1 1 calc R U . . .
H12B H 0.246793 0.175893 0.082934 0.033 Uiso 1 1 calc R U . . .
H12C H 0.382597 0.274594 0.154684 0.033 Uiso 1 1 calc R U . . .
C11 C 0.21438(17) 0.31974(16) 0.18067(10) 0.0161(3) Uani 1 1 d . . . . .
C9 C 0.54908(19) 1.20978(18) 0.32930(12) 0.0241(4) Uani 1 1 d . . . . .
H9A H 0.508728 1.275235 0.350617 0.029 Uiso 1 1 calc R U . . .
H9B H 0.585470 1.194668 0.380511 0.029 Uiso 1 1 calc R U . . .
C23 C 0.80470(19) 0.60741(19) 0.17186(12) 0.0249(4) Uani 1 1 d . . . . .
H23A H 0.801171 0.573838 0.222410 0.037 Uiso 1 1 calc R U . . .
H23B H 0.878564 0.596988 0.139812 0.037 Uiso 1 1 calc R U . . .
H23C H 0.714414 0.553789 0.133591 0.037 Uiso 1 1 calc R U . . .
C20 C 0.32863(16) 0.71657(16) 0.37812(10) 0.0160(3) Uani 1 1 d . . . . .
H20A H 0.377558 0.700362 0.423545 0.019 Uiso 1 1 calc R U . . .
H20B H 0.400097 0.771051 0.347430 0.019 Uiso 1 1 calc R U . . .
C21 C 0.83579(16) 0.75956(18) 0.20265(10) 0.0180(3) Uani 1 1 d . . . . .
C2 C 0.16950(17) 0.64188(17) 0.02421(11) 0.0201(3) Uani 1 1 d . . . . .
H2A H 0.190833 0.565030 0.023997 0.030 Uiso 1 1 calc R U . . .
H2B H 0.133154 0.630356 -0.035156 0.030 Uiso 1 1 calc R U . . .
H2C H 0.099142 0.643098 0.062320 0.030 Uiso 1 1 calc R U . . .
C14 C 0.10238(18) 0.33077(18) 0.12695(11) 0.0212(3) Uani 1 1 d . . . . .
H14A H 0.044646 0.360816 0.165810 0.032 Uiso 1 1 calc R U . . .
H14B H 0.043228 0.240477 0.084920 0.032 Uiso 1 1 calc R U . . .
H14C H 0.147499 0.398093 0.095718 0.032 Uiso 1 1 calc R U . . .
C8 C 0.66907(19) 1.27200(18) 0.28006(13) 0.0252(4) Uani 1 1 d . . . . .
H8A H 0.744434 1.356857 0.320536 0.030 Uiso 1 1 calc R U . . .
H8B H 0.635119 1.297896 0.233311 0.030 Uiso 1 1 calc R U . . .
C7 C 0.72784(18) 1.17045(17) 0.24008(12) 0.0223(3) Uani 1 1 d . . . . .
H7A H 0.771181 1.152492 0.287216 0.027 Uiso 1 1 calc R U . . .
H7B H 0.801490 1.211748 0.205843 0.027 Uiso 1 1 calc R U . . .
C27 C 0.66326(19) 0.59471(18) 0.45361(11) 0.0217(3) Uani 1 1 d . . . . .
H27A H 0.563589 0.573236 0.456143 0.026 Uiso 1 1 calc R U . . .
H27B H 0.675235 0.512633 0.455460 0.026 Uiso 1 1 calc R U . . .
C26 C 0.70173(17) 0.62475(16) 0.36792(10) 0.0156(3) Uani 1 1 d . . . . .
H26A H 0.798242 0.636635 0.362122 0.019 Uiso 1 1 calc R U . . .
H26B H 0.637521 0.545918 0.318327 0.019 Uiso 1 1 calc R U . . .
C16 C 0.11426(17) 0.49520(17) 0.35984(11) 0.0177(3) Uani 1 1 d . . . . .
H16A H 0.046672 0.407142 0.317571 0.021 Uiso 1 1 calc R U . . .
H16B H 0.157203 0.473256 0.405000 0.021 Uiso 1 1 calc R U . . .
C19 C 0.25222(18) 0.79924(18) 0.42146(12) 0.0227(4) Uani 1 1 d . . . . .
H19A H 0.210932 0.823645 0.376942 0.027 Uiso 1 1 calc R U . . .
H19B H 0.319769 0.886027 0.464800 0.027 Uiso 1 1 calc R U . . .
C30 C 0.78855(18) 0.87843(17) 0.44336(10) 0.0196(3) Uani 1 1 d . . . . .
H30A H 0.886844 0.895455 0.439241 0.023 Uiso 1 1 calc R U . . .
H30B H 0.780071 0.962308 0.441772 0.023 Uiso 1 1 calc R U . . .
C29 C 0.7499(2) 0.84888(19) 0.52930(11) 0.0242(4) Uani 1 1 d . . . . .
H29A H 0.816537 0.926630 0.578491 0.029 Uiso 1 1 calc R U . . .
H29B H 0.655073 0.841567 0.536009 0.029 Uiso 1 1 calc R U . . .
C24 C 0.97835(17) 0.8440(2) 0.26168(11) 0.0230(4) Uani 1 1 d . . . . .
H24A H 0.975596 0.811911 0.312802 0.034 Uiso 1 1 calc R U . . .
H24B H 0.998995 0.941842 0.280586 0.034 Uiso 1 1 calc R U . . .
H24C H 1.051337 0.832198 0.229274 0.034 Uiso 1 1 calc R U . . .
C28 C 0.7531(2) 0.7161(2) 0.53237(11) 0.0251(4) Uani 1 1 d . . . . .
H28A H 0.718984 0.695630 0.586080 0.030 Uiso 1 1 calc R U . . .
H28B H 0.850797 0.728567 0.534690 0.030 Uiso 1 1 calc R U . . .
C13 C 0.14434(19) 0.20916(17) 0.22659(11) 0.0217(3) Uani 1 1 d . . . . .
H13A H 0.216552 0.201154 0.259930 0.033 Uiso 1 1 calc R U . . .
H13B H 0.086474 0.120189 0.182915 0.033 Uiso 1 1 calc R U . . .
H13C H 0.085441 0.235787 0.266142 0.033 Uiso 1 1 calc R U . . .
C17 C 0.03744(17) 0.57815(18) 0.40234(12) 0.0216(3) Uani 1 1 d . . . . .
H17A H -0.011282 0.593793 0.356507 0.026 Uiso 1 1 calc R U . . .
H17B H -0.034154 0.524269 0.433230 0.026 Uiso 1 1 calc R U . . .
C18 C 0.13667(19) 0.71680(19) 0.46661(13) 0.0267(4) Uani 1 1 d . . . . .
H18A H 0.178700 0.701725 0.515736 0.032 Uiso 1 1 calc R U . . .
H18B H 0.083941 0.769491 0.490381 0.032 Uiso 1 1 calc R U . . .
C22 C 0.84263(19) 0.8104(2) 0.12259(12) 0.0285(4) Uani 1 1 d . . . . .
H22A H 0.916012 0.798152 0.090844 0.043 Uiso 1 1 calc R U . . .
H22B H 0.863937 0.908408 0.141478 0.043 Uiso 1 1 calc R U . . .
H22C H 0.752298 0.757200 0.084357 0.043 Uiso 1 1 calc R U . . .


_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 P3 2.6486(7) . ?
Bi1 P1 2.6605(5) . ?
Bi1 P2 2.6709(6) . ?
P3 C25 1.8687(16) . ?
P3 C21 1.8914(17) . ?
P1 C5 1.8687(16) . ?
P1 C1 1.8975(16) . ?
P2 C15 1.8784(16) . ?
P2 C11 1.8979(17) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 C1 1.532(2) . ?
C5 H5 1.0000 . ?
C5 C10 1.540(2) . ?
C5 C6 1.530(2) . ?
C1 C4 1.535(2) . ?
C1 C2 1.536(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C9 1.529(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.528(2) . ?
C15 H15 1.0000 . ?
C15 C20 1.539(2) . ?
C15 C16 1.538(2) . ?
C25 H25 1.0000 . ?
C25 C26 1.526(2) . ?
C25 C30 1.536(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C11 1.539(2) . ?
C11 C14 1.529(2) . ?
C11 C13 1.540(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.527(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C21 1.528(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C19 1.525(2) . ?
C21 C24 1.537(2) . ?
C21 C22 1.536(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.527(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C26 1.530(2) . ?
C27 C28 1.520(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.526(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C18 1.527(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C29 1.532(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C28 1.519(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.523(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 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
P3 Bi1 P1 97.168(19) . . ?
P3 Bi1 P2 99.515(19) . . ?
P1 Bi1 P2 98.902(16) . . ?
C25 P3 Bi1 105.14(5) . . ?
C25 P3 C21 109.46(7) . . ?
C21 P3 Bi1 100.40(5) . . ?
C5 P1 Bi1 103.77(5) . . ?
C5 P1 C1 109.18(7) . . ?
C1 P1 Bi1 100.73(5) . . ?
C15 P2 Bi1 102.47(5) . . ?
C15 P2 C11 106.88(7) . . ?
C11 P2 Bi1 98.46(5) . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
P1 C5 H5 105.2 . . ?
C10 C5 P1 110.05(11) . . ?
C10 C5 H5 105.2 . . ?
C6 C5 P1 119.55(11) . . ?
C6 C5 H5 105.2 . . ?
C6 C5 C10 110.52(13) . . ?
C3 C1 P1 117.70(11) . . ?
C3 C1 C4 109.51(13) . . ?
C3 C1 C2 108.42(13) . . ?
C4 C1 P1 108.29(11) . . ?
C4 C1 C2 108.14(13) . . ?
C2 C1 P1 104.34(11) . . ?
C5 C10 H10A 109.3 . . ?
C5 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
C9 C10 C5 111.50(14) . . ?
C9 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.0 . . ?
C7 C6 C5 110.90(14) . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
P2 C15 H15 109.1 . . ?
C20 C15 P2 107.31(10) . . ?
C20 C15 H15 109.1 . . ?
C16 C15 P2 113.33(11) . . ?
C16 C15 H15 109.1 . . ?
C16 C15 C20 108.92(13) . . ?
P3 C25 H25 104.5 . . ?
C26 C25 P3 121.03(11) . . ?
C26 C25 H25 104.5 . . ?
C26 C25 C30 110.33(13) . . ?
C30 C25 P3 110.28(11) . . ?
C30 C25 H25 104.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
C12 C11 P2 107.63(11) . . ?
C12 C11 C13 106.51(13) . . ?
C14 C11 P2 114.42(11) . . ?
C14 C11 C12 109.64(14) . . ?
C14 C11 C13 109.80(14) . . ?
C13 C11 P2 108.53(11) . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C8 C9 C10 111.15(15) . . ?
C8 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
C15 C20 H20A 109.1 . . ?
C15 C20 H20B 109.1 . . ?
H20A C20 H20B 107.9 . . ?
C19 C20 C15 112.30(13) . . ?
C19 C20 H20A 109.1 . . ?
C19 C20 H20B 109.1 . . ?
C23 C21 P3 117.93(12) . . ?
C23 C21 C24 109.51(14) . . ?
C23 C21 C22 108.60(15) . . ?
C24 C21 P3 106.77(11) . . ?
C22 C21 P3 104.99(12) . . ?
C22 C21 C24 108.69(14) . . ?
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 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
C9 C8 C7 111.38(15) . . ?
H8A C8 H8B 108.0 . . ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
C6 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
C8 C7 C6 111.33(14) . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
H27A C27 H27B 107.9 . . ?
C26 C27 H27A 109.2 . . ?
C26 C27 H27B 109.2 . . ?
C28 C27 H27A 109.2 . . ?
C28 C27 H27B 109.2 . . ?
C28 C27 C26 111.95(14) . . ?
C25 C26 C27 110.08(13) . . ?
C25 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
C27 C26 H26A 109.6 . . ?
C27 C26 H26B 109.6 . . ?
H26A C26 H26B 108.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C17 C16 C15 110.79(13) . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C20 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
C20 C19 C18 111.03(14) . . ?
H19A C19 H19B 108.0 . . ?
C18 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
C25 C30 H30A 109.6 . . ?
C25 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
C29 C30 C25 110.25(14) . . ?
C29 C30 H30A 109.6 . . ?
C29 C30 H30B 109.6 . . ?
C30 C29 H29A 109.3 . . ?
C30 C29 H29B 109.3 . . ?
H29A C29 H29B 108.0 . . ?
C28 C29 C30 111.46(14) . . ?
C28 C29 H29A 109.3 . . ?
C28 C29 H29B 109.3 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C28 H28A 109.2 . . ?
C27 C28 H28B 109.2 . . ?
C29 C28 C27 111.95(14) . . ?
C29 C28 H28A 109.2 . . ?
C29 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C16 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 C16 112.00(14) . . ?
C18 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
C19 C18 H18A 109.6 . . ?
C19 C18 H18B 109.6 . . ?
C17 C18 C19 110.23(15) . . ?
C17 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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 P3 C25 C26 71.69(12) . . . . ?
Bi1 P3 C25 C30 -157.43(9) . . . . ?
Bi1 P3 C21 C23 -49.58(13) . . . . ?
Bi1 P3 C21 C24 -173.25(10) . . . . ?
Bi1 P3 C21 C22 71.46(11) . . . . ?
Bi1 P1 C5 C10 -162.57(10) . . . . ?
Bi1 P1 C5 C6 67.95(12) . . . . ?
Bi1 P1 C1 C3 -40.50(12) . . . . ?
Bi1 P1 C1 C4 -165.31(10) . . . . ?
Bi1 P1 C1 C2 79.67(10) . . . . ?
Bi1 P2 C15 C20 -73.87(10) . . . . ?
Bi1 P2 C15 C16 165.85(10) . . . . ?
Bi1 P2 C11 C12 54.18(11) . . . . ?
Bi1 P2 C11 C14 -67.93(12) . . . . ?
Bi1 P2 C11 C13 169.08(10) . . . . ?
P3 C25 C26 C27 -170.88(11) . . . . ?
P3 C25 C30 C29 165.21(11) . . . . ?
P1 C5 C10 C9 170.07(12) . . . . ?
P1 C5 C6 C7 -174.56(11) . . . . ?
P2 C15 C20 C19 -179.51(11) . . . . ?
P2 C15 C16 C17 175.64(11) . . . . ?
C5 P1 C1 C3 68.30(13) . . . . ?
C5 P1 C1 C4 -56.51(12) . . . . ?
C5 P1 C1 C2 -171.53(10) . . . . ?
C5 C10 C9 C8 55.1(2) . . . . ?
C5 C6 C7 C8 -56.52(19) . . . . ?
C1 P1 C5 C10 90.68(12) . . . . ?
C1 P1 C5 C6 -38.80(14) . . . . ?
C10 C5 C6 C7 56.17(17) . . . . ?
C10 C9 C8 C7 -54.9(2) . . . . ?
C6 C5 C10 C9 -55.73(18) . . . . ?
C15 P2 C11 C12 160.04(11) . . . . ?
C15 P2 C11 C14 37.93(14) . . . . ?
C15 P2 C11 C13 -85.06(12) . . . . ?
C15 C20 C19 C18 56.52(19) . . . . ?
C15 C16 C17 C18 -57.72(19) . . . . ?
C25 P3 C21 C23 60.70(14) . . . . ?
C25 P3 C21 C24 -62.97(13) . . . . ?
C25 P3 C21 C22 -178.26(11) . . . . ?
C25 C30 C29 C28 55.88(19) . . . . ?
C11 P2 C15 C20 -176.85(10) . . . . ?
C11 P2 C15 C16 62.87(13) . . . . ?
C9 C8 C7 C6 55.8(2) . . . . ?
C20 C15 C16 C17 56.28(17) . . . . ?
C20 C19 C18 C17 -55.0(2) . . . . ?
C21 P3 C25 C26 -35.40(14) . . . . ?
C21 P3 C25 C30 95.47(12) . . . . ?
C26 C25 C30 C29 -58.50(17) . . . . ?
C26 C27 C28 C29 53.7(2) . . . . ?
C16 C15 C20 C19 -56.46(17) . . . . ?
C16 C17 C18 C19 56.3(2) . . . . ?
C30 C25 C26 C27 58.26(17) . . . . ?
C30 C29 C28 C27 -53.6(2) . . . . ?
C28 C27 C26 C25 -55.89(18) . . . . ?

_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_srpx20a_1
_database_code_depnum_ccdc_archive 'CCDC 2502129'
loop_
_audit_author_name
_audit_author_address
'Sascha Reith'
;Philipps University Marburg
Germany
;
_audit_update_record             
;
2025-11-11 deposited with the CCDC.	2025-12-22 downloaded from the CCDC.
;
_audit_creation_date             2025-11-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H36 P2 S2'
_chemical_formula_sum            'C17 H36 P2 S2'
_chemical_formula_weight         366.52
_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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   8.7077(4)
_cell_length_b                   12.9666(6)
_cell_length_c                   14.9308(7)
_cell_angle_alpha                105.127(2)
_cell_angle_beta                 90.987(2)
_cell_angle_gamma                95.913(2)
_cell_volume                     1617.04(13)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    9320
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      29.444
_cell_measurement_theta_min      2.430
_shelx_estimated_absorpt_T_max   0.894
_shelx_estimated_absorpt_T_min   0.730
_exptl_absorpt_coefficient_mu    0.390
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.7237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0767 before and 0.0522 after correction.
The Ratio of minimum to maximum transmission is 0.9701.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.86
_exptl_crystal_size_mid          0.78
_exptl_crystal_size_min          0.293
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            123184
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.051
_diffrn_reflns_theta_min         1.859
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Apex-II CCD'
_diffrn_measurement_method       ?
_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
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9083
_reflns_number_total             9439
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.599
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         9439
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0533
_refine_ls_restrained_S_all      1.192
_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)+(0.0287P)²+2.0020P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1210
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 P2-C0 \\sim P1-C1
 with sigma of 0.02
 S2A-C0 \\sim S2-C1
 with sigma of 0.02
 S1A-C0 \\sim S1-C1
 with sigma of 0.02
2. Others
 Sof(S3A)=0.5*(1-FVAR(2))
 Sof(S3)=0.5*FVAR(2)
 Sof(S1A)=Sof(S2A)=Sof(C0)=1-FVAR(2)
 Sof(S2)=Sof(S1)=Sof(C1)=FVAR(2)
 Fixed Sof: C18(0.5) S4(0.5)
3.a Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C13(H13A,H13B,H13C), C12(H12A,H12B,H12C), C11(H11A,H11B,
 H11C), C22(H22A,H22B,H22C), C5(H5A,H5B,H5C), C17(H17A,H17B,H17C), C9(H9A,H9B,
 H9C), C15(H15A,H15B,H15C), C24(H24A,H24B,H24C), C8(H8A,H8B,H8C), C16(H16A,H16B,
 H16C), C4(H4A,H4B,H4C), C7(H7A,H7B,H7C), C20(H20A,H20B,H20C), C26(H26A,H26B,
 H26C), C21(H21A,H21B,H21C), C25(H25A,H25B,H25C)
;
_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
P1 P 0.59245(5) 0.56073(4) 0.24444(3) 0.02070(10) Uani 1 1 d D . . . .
P2 P 0.75785(5) 0.73650(4) 0.55736(3) 0.02015(10) Uani 1 1 d D . . . .
S2 S 0.71494(7) 0.71515(5) 0.41131(5) 0.01919(14) Uani 0.9054(17) 1 d D . P A 1
P3 P 0.91505(6) 0.92688(4) 0.12418(3) 0.02402(11) Uani 1 1 d . . . . .
S1 S 0.64923(7) 0.48668(4) 0.42472(4) 0.02490(13) Uani 0.9054(17) 1 d D . P A 1
C1 C 0.6510(3) 0.5779(2) 0.3671(2) 0.0181(5) Uani 0.9054(17) 1 d D . P A 1
C10 C 0.9757(2) 0.76287(15) 0.56296(14) 0.0241(4) Uani 1 1 d . . . . .
C14 C 0.6644(2) 0.86373(16) 0.60149(16) 0.0305(4) Uani 1 1 d . . . . .
C2 C 0.6744(3) 0.43327(16) 0.18147(15) 0.0301(4) Uani 1 1 d . . . . .
C6 C 0.3746(2) 0.5420(2) 0.24857(15) 0.0314(4) Uani 1 1 d . . . . .
C3 C 0.6634(3) 0.43095(19) 0.07775(15) 0.0378(5) Uani 1 1 d . . . . .
H3A H 0.554497 0.419586 0.056114 0.057 Uiso 1 1 calc R U . . .
H3B H 0.717613 0.372280 0.041737 0.057 Uiso 1 1 calc R U . . .
H3C H 0.710914 0.499521 0.069479 0.057 Uiso 1 1 calc R U . . .
C19 C 1.0001(2) 0.79903(18) 0.12283(18) 0.0336(5) Uani 1 1 d . . . . .
C13 C 1.0328(3) 0.7834(2) 0.66462(16) 0.0397(5) Uani 1 1 d . . . . .
H13A H 1.011307 0.855198 0.699661 0.060 Uiso 1 1 calc R U . . .
H13B H 1.144388 0.778879 0.667381 0.060 Uiso 1 1 calc R U . . .
H13C H 0.979294 0.729284 0.691679 0.060 Uiso 1 1 calc R U . . .
C12 C 1.0479(3) 0.8516(2) 0.5227(2) 0.0459(6) Uani 1 1 d . . . . .
H12A H 1.002707 0.842281 0.460147 0.069 Uiso 1 1 calc R U . . .
H12B H 1.159690 0.848276 0.519528 0.069 Uiso 1 1 calc R U . . .
H12C H 1.028027 0.921610 0.562439 0.069 Uiso 1 1 calc R U . . .
C11 C 1.0284(3) 0.6556(2) 0.50946(17) 0.0381(5) Uani 1 1 d . . . . .
H11A H 0.982236 0.597959 0.535168 0.057 Uiso 1 1 calc R U . . .
H11B H 1.141338 0.659804 0.515224 0.057 Uiso 1 1 calc R U . . .
H11C H 0.995488 0.640371 0.443792 0.057 Uiso 1 1 calc R U . . .
C22 C 1.1721(2) 0.8209(2) 0.10594(19) 0.0382(5) Uani 1 1 d . . . . .
H22A H 1.183778 0.827589 0.042478 0.057 Uiso 1 1 calc R U . . .
H22B H 1.226289 0.761225 0.114301 0.057 Uiso 1 1 calc R U . . .
H22C H 1.216074 0.887786 0.150245 0.057 Uiso 1 1 calc R U . . .
C5 C 0.8459(3) 0.4505(2) 0.21238(18) 0.0421(6) Uani 1 1 d . . . . .
H5A H 0.890194 0.522146 0.209523 0.063 Uiso 1 1 calc R U . . .
H5B H 0.900665 0.395855 0.171147 0.063 Uiso 1 1 calc R U . . .
H5C H 0.856680 0.444588 0.276237 0.063 Uiso 1 1 calc R U . . .
C17 C 0.4909(3) 0.8292(2) 0.58282(19) 0.0403(5) Uani 1 1 d . . . . .
H17A H 0.466746 0.809380 0.515750 0.061 Uiso 1 1 calc R U . . .
H17B H 0.433372 0.888801 0.613337 0.061 Uiso 1 1 calc R U . . .
H17C H 0.461563 0.767220 0.607404 0.061 Uiso 1 1 calc R U . . .
C23 C 0.6969(3) 0.90774(19) 0.1210(2) 0.0415(6) Uani 1 1 d . . . . .
C9 C 0.3089(3) 0.5246(2) 0.14981(16) 0.0406(5) Uani 1 1 d . . . . .
H9A H 0.358568 0.580032 0.122786 0.061 Uiso 1 1 calc R U . . .
H9B H 0.197249 0.529035 0.150931 0.061 Uiso 1 1 calc R U . . .
H9C H 0.328638 0.453476 0.112225 0.061 Uiso 1 1 calc R U . . .
C15 C 0.6943(3) 0.8968(2) 0.70697(19) 0.0516(7) Uani 1 1 d . . . . .
H15A H 0.674527 0.833433 0.731064 0.077 Uiso 1 1 calc R U . . .
H15B H 0.625535 0.950200 0.735442 0.077 Uiso 1 1 calc R U . . .
H15C H 0.802094 0.927774 0.721942 0.077 Uiso 1 1 calc R U . . .
C24 C 0.6478(3) 1.0153(2) 0.1143(2) 0.0450(6) Uani 1 1 d . . . . .
H24A H 0.695366 1.072883 0.166629 0.068 Uiso 1 1 calc R U . . .
H24B H 0.534999 1.012773 0.115984 0.068 Uiso 1 1 calc R U . . .
H24C H 0.681368 1.029389 0.055842 0.068 Uiso 1 1 calc R U . . .
C8 C 0.3018(3) 0.4541(3) 0.2905(2) 0.0623(10) Uani 1 1 d . . . . .
H8A H 0.320176 0.383535 0.251091 0.094 Uiso 1 1 calc R U . . .
H8B H 0.190315 0.458310 0.294424 0.094 Uiso 1 1 calc R U . . .
H8C H 0.348220 0.463901 0.352813 0.094 Uiso 1 1 calc R U . . .
C16 C 0.7084(4) 0.9580(2) 0.5598(3) 0.0569(8) Uani 1 1 d . . . . .
H16A H 0.816312 0.986684 0.577719 0.085 Uiso 1 1 calc R U . . .
H16B H 0.641289 1.014457 0.583109 0.085 Uiso 1 1 calc R U . . .
H16C H 0.695750 0.933284 0.491998 0.085 Uiso 1 1 calc R U . . .
C4 C 0.6005(4) 0.3249(2) 0.19186(19) 0.0531(8) Uani 1 1 d . . . . .
H4A H 0.598790 0.326754 0.257861 0.080 Uiso 1 1 calc R U . . .
H4B H 0.660777 0.267812 0.159440 0.080 Uiso 1 1 calc R U . . .
H4C H 0.494537 0.310895 0.164925 0.080 Uiso 1 1 calc R U . . .
C7 C 0.3310(3) 0.6497(3) 0.30721(19) 0.0516(7) Uani 1 1 d . . . . .
H7A H 0.368721 0.661147 0.371659 0.077 Uiso 1 1 calc R U . . .
H7B H 0.218357 0.649033 0.304987 0.077 Uiso 1 1 calc R U . . .
H7C H 0.378077 0.707929 0.282515 0.077 Uiso 1 1 calc R U . . .
C20 C 0.9875(4) 0.7857(4) 0.2208(3) 0.0827(14) Uani 1 1 d . . . . .
H20A H 1.027003 0.853375 0.265704 0.124 Uiso 1 1 calc R U . . .
H20B H 1.048409 0.728595 0.227719 0.124 Uiso 1 1 calc R U . . .
H20C H 0.879016 0.766710 0.231942 0.124 Uiso 1 1 calc R U . . .
C26 C 0.6499(4) 0.8917(3) 0.2145(3) 0.0768(13) Uani 1 1 d . . . . .
H26A H 0.673954 0.820935 0.218940 0.115 Uiso 1 1 calc R U . . .
H26B H 0.538701 0.895997 0.220368 0.115 Uiso 1 1 calc R U . . .
H26C H 0.706842 0.947758 0.264450 0.115 Uiso 1 1 calc R U . . .
C21 C 0.9328(4) 0.6971(2) 0.0505(3) 0.0825(14) Uani 1 1 d . . . . .
H21A H 0.826728 0.676510 0.065427 0.124 Uiso 1 1 calc R U . . .
H21B H 0.995947 0.638837 0.050855 0.124 Uiso 1 1 calc R U . . .
H21C H 0.932364 0.710421 -0.011125 0.124 Uiso 1 1 calc R U . . .
C25 C 0.6153(4) 0.8195(3) 0.0409(4) 0.123(3) Uani 1 1 d . . . . .
H25A H 0.666327 0.820622 -0.016910 0.185 Uiso 1 1 calc R U . . .
H25B H 0.506969 0.831943 0.034717 0.185 Uiso 1 1 calc R U . . .
H25C H 0.620257 0.749388 0.053417 0.185 Uiso 1 1 calc R U . . .
C18 C 0.9551(16) 0.9353(11) 0.0044(8) 0.034(3) Uani 0.5 1 d . . P B -1
S3 S 0.9533(4) 0.83583(14) -0.09035(12) 0.0437(9) Uani 0.314(3) 1 d . . P B -1
S4 S 1.0527(3) 1.0609(3) 0.0173(2) 0.0292(5) Uani 0.5 1 d . . P B -1
S3A S 0.8376(6) 0.8679(4) -0.0872(2) 0.053(2) Uani 0.186(3) 1 d . . P B -2
S1A S 0.6787(11) 0.8238(6) 0.3966(5) 0.049(2) Uani 0.0946(17) 1 d D . P A 2
S2A S 0.6359(10) 0.5908(7) 0.4019(6) 0.0311(18) Uani 0.0946(17) 1 d D . P A 2
C0 C 0.690(3) 0.7284(13) 0.4433(13) 0.031(7) Uani 0.0946(17) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C1 1.843(3) . ?
P1 C2 1.892(2) . ?
P1 C6 1.892(2) . ?
P1 S2A 2.299(8) . ?
P2 S2 2.1464(8) . ?
P2 C10 1.8887(19) . ?
P2 C14 1.883(2) . ?
P2 C0 1.768(16) . ?
S2 C1 1.756(3) . ?
P3 C19 1.880(2) . ?
P3 C23 1.888(2) . ?
P3 C18 1.856(12) . ?
S1 C1 1.633(3) . ?
C10 C13 1.536(3) . ?
C10 C12 1.519(3) . ?
C10 C11 1.533(3) . ?
C14 C17 1.530(3) . ?
C14 C15 1.531(4) . ?
C14 C16 1.528(3) . ?
C2 C3 1.542(3) . ?
C2 C5 1.532(3) . ?
C2 C4 1.531(3) . ?
C6 C9 1.524(3) . ?
C6 C8 1.526(3) . ?
C6 C7 1.531(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C19 C22 1.532(3) . ?
C19 C20 1.521(4) . ?
C19 C21 1.527(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C23 C24 1.528(4) . ?
C23 C26 1.521(4) . ?
C23 C25 1.528(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C18 S3 1.645(13) . ?
C18 S4 1.719(10) . ?
S1A C0 1.580(15) . ?
S2A C0 1.739(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
C1 P1 C2 103.70(11) . . ?
C1 P1 C6 101.24(11) . . ?
C2 P1 S2A 109.7(2) . . ?
C6 P1 C2 112.68(11) . . ?
C6 P1 S2A 94.8(2) . . ?
C10 P2 S2 99.17(7) . . ?
C14 P2 S2 98.38(8) . . ?
C14 P2 C10 112.01(9) . . ?
C0 P2 C10 108.4(10) . . ?
C0 P2 C14 89.7(8) . . ?
C1 S2 P2 104.90(10) . . ?
C19 P3 C23 111.87(10) . . ?
C18 P3 C19 99.6(4) . . ?
C18 P3 C23 102.3(4) . . ?
S2 C1 P1 105.59(15) . . ?
S1 C1 P1 128.52(17) . . ?
S1 C1 S2 125.87(18) . . ?
C13 C10 P2 108.10(15) . . ?
C12 C10 P2 117.78(14) . . ?
C12 C10 C13 109.9(2) . . ?
C12 C10 C11 109.1(2) . . ?
C11 C10 P2 104.24(14) . . ?
C11 C10 C13 107.15(18) . . ?
C17 C14 P2 104.80(14) . . ?
C17 C14 C15 107.1(2) . . ?
C15 C14 P2 105.93(17) . . ?
C16 C14 P2 118.58(17) . . ?
C16 C14 C17 108.5(2) . . ?
C16 C14 C15 111.2(2) . . ?
C3 C2 P1 105.19(15) . . ?
C5 C2 P1 105.47(15) . . ?
C5 C2 C3 107.85(19) . . ?
C4 C2 P1 119.35(18) . . ?
C4 C2 C3 108.15(19) . . ?
C4 C2 C5 110.3(2) . . ?
C9 C6 P1 107.21(15) . . ?
C9 C6 C8 110.0(2) . . ?
C9 C6 C7 108.2(2) . . ?
C8 C6 P1 118.07(17) . . ?
C8 C6 C7 107.7(2) . . ?
C7 C6 P1 105.20(16) . . ?
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 . . ?
C22 C19 P3 105.60(15) . . ?
C20 C19 P3 105.9(2) . . ?
C20 C19 C22 107.7(2) . . ?
C20 C19 C21 111.3(3) . . ?
C21 C19 P3 117.4(2) . . ?
C21 C19 C22 108.5(2) . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
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 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C24 C23 P3 104.88(17) . . ?
C26 C23 P3 107.1(2) . . ?
C26 C23 C24 107.8(2) . . ?
C26 C23 C25 111.3(3) . . ?
C25 C23 P3 117.16(19) . . ?
C25 C23 C24 108.1(3) . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
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 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
S3 C18 P3 127.9(8) . . ?
S3 C18 S4 124.1(7) . . ?
S4 C18 P3 105.3(6) . . ?
C0 S2A P1 105.3(7) . . ?
S1A C0 P2 127.7(11) . . ?
S1A C0 S2A 131.5(11) . . ?
S2A C0 P2 100.7(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
P1 S2A C0 P2 -168.3(10) . . . . ?
P1 S2A C0 S1A 13(3) . . . . ?
P2 S2 C1 P1 173.76(10) . . . . ?
P2 S2 C1 S1 -7.4(2) . . . . ?
S2 P2 C10 C13 178.77(14) . . . . ?
S2 P2 C10 C12 53.52(19) . . . . ?
S2 P2 C10 C11 -67.46(14) . . . . ?
S2 P2 C14 C17 70.96(16) . . . . ?
S2 P2 C14 C15 -175.98(15) . . . . ?
S2 P2 C14 C16 -50.3(2) . . . . ?
C1 P1 C2 C3 -166.53(16) . . . . ?
C1 P1 C2 C5 -52.66(18) . . . . ?
C1 P1 C2 C4 71.9(2) . . . . ?
C1 P1 C6 C9 -179.03(18) . . . . ?
C1 P1 C6 C8 -54.2(2) . . . . ?
C1 P1 C6 C7 65.99(18) . . . . ?
C10 P2 C14 C17 174.45(15) . . . . ?
C10 P2 C14 C15 -72.49(18) . . . . ?
C10 P2 C14 C16 53.2(2) . . . . ?
C10 P2 C0 S1A -75(2) . . . . ?
C10 P2 C0 S2A 106.6(12) . . . . ?
C14 P2 C10 C13 75.79(17) . . . . ?
C14 P2 C10 C12 -49.5(2) . . . . ?
C14 P2 C10 C11 -170.44(15) . . . . ?
C14 P2 C0 S1A 38(2) . . . . ?
C14 P2 C0 S2A -140.2(13) . . . . ?
C2 P1 C1 S2 136.79(13) . . . . ?
C2 P1 C1 S1 -42.0(2) . . . . ?
C2 P1 C6 C9 -68.87(19) . . . . ?
C2 P1 C6 C8 56.0(2) . . . . ?
C2 P1 C6 C7 176.15(16) . . . . ?
C6 P1 C1 S2 -106.27(14) . . . . ?
C6 P1 C1 S1 75.0(2) . . . . ?
C6 P1 C2 C3 84.85(16) . . . . ?
C6 P1 C2 C5 -161.28(15) . . . . ?
C6 P1 C2 C4 -36.7(2) . . . . ?
C19 P3 C23 C24 -175.39(17) . . . . ?
C19 P3 C23 C26 70.2(2) . . . . ?
C19 P3 C23 C25 -55.6(4) . . . . ?
C19 P3 C18 S3 35.1(10) . . . . ?
C19 P3 C18 S4 -126.3(5) . . . . ?
C23 P3 C19 C22 168.96(17) . . . . ?
C23 P3 C19 C20 -76.9(2) . . . . ?
C23 P3 C19 C21 48.0(3) . . . . ?
C23 P3 C18 S3 -79.9(10) . . . . ?
C23 P3 C18 S4 118.6(5) . . . . ?
C18 P3 C19 C22 61.4(5) . . . . ?
C18 P3 C19 C20 175.5(5) . . . . ?
C18 P3 C19 C21 -59.6(5) . . . . ?
C18 P3 C23 C24 -69.6(5) . . . . ?
C18 P3 C23 C26 176.0(5) . . . . ?
C18 P3 C23 C25 50.2(5) . . . . ?
S2A P1 C2 C3 -171.0(3) . . . . ?
S2A P1 C2 C5 -57.1(3) . . . . ?
S2A P1 C2 C4 67.5(3) . . . . ?
S2A P1 C6 C9 177.5(3) . . . . ?
S2A P1 C6 C8 -57.6(3) . . . . ?
S2A P1 C6 C7 62.5(3) . . . . ?
C0 P2 C10 C13 173.2(6) . . . . ?
C0 P2 C10 C12 48.0(6) . . . . ?
C0 P2 C10 C11 -73.0(6) . . . . ?
C0 P2 C14 C17 64.7(9) . . . . ?
C0 P2 C14 C15 177.7(9) . . . . ?
C0 P2 C14 C16 -56.5(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
