# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_Co2CO6PPIPh2-refined-cell_a
_database_code_depnum_ccdc_archive 'CCDC 2389673'
loop_
_audit_author_name
_audit_author_address
'Peter Coburger'
;Tu Munich
Germany
;
_audit_update_record             
;
2024-12-03 deposited with the CCDC.	2024-12-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H38 Co2 O6 P6'
_chemical_formula_weight         1110.54

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   10.880(2)
_cell_length_b                   11.111(2)
_cell_length_c                   11.830(2)
_cell_angle_alpha                102.29(3)
_cell_angle_beta                 101.18(3)
_cell_angle_gamma                108.62(3)
_cell_volume                     1270.1(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    10190
_cell_measurement_theta_min      1.75
_cell_measurement_theta_max      26.51

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_F_000             566
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.893
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5317
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
; 
   STOE & CIE GmbH 
   Hilpertstr. 10 
   D-64295 Darmstadt 
   Germany 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix 3D HF Mo'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            11390
_diffrn_reflns_av_unetI/netI     0.0648
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.340
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             4602
_reflns_number_gt                3173
_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       
; 
   STOE & CIE GmbH 
   Hilpertstr. 10 
   D-64295 Darmstadt 
   Germany 
;
_computing_cell_refinement       
; 
   STOE & CIE GmbH 
   Hilpertstr. 10 
   D-64295 Darmstadt 
   Germany 
;
_computing_data_reduction        
; 
   STOE & CIE GmbH 
   Hilpertstr. 10 
   D-64295 Darmstadt 
   Germany 
;
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  
; 
   STOE & CIE GmbH 
   Hilpertstr. 10 
   D-64295 Darmstadt 
   Germany 
;
_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)+(0.0620P)²+1.1075P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4602
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0520
_refine_ls_wR_factor_ref         0.1311
_refine_ls_wR_factor_gt          0.1171
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.000
_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
P3 P 0.78609(11) 0.77513(10) 0.74217(10) 0.0285(3) Uani 1 1 d . . . . .
Co01 Co 0.44583(6) 0.38941(6) 0.68844(5) 0.03335(19) Uani 1 1 d . . . . .
C2 C 0.7461(5) 0.4862(4) 0.4548(4) 0.0337(10) Uani 1 1 d . . . . .
P1 P 0.75334(12) 0.65743(11) 0.47968(10) 0.0341(3) Uani 1 1 d . . . . .
P2 P 0.56691(12) 0.49654(10) 0.58353(10) 0.0285(3) Uani 1 1 d . . . . .
C1 C 0.6881(4) 0.6586(4) 0.6094(4) 0.0311(10) Uani 1 1 d . . . . .
C14 C 0.6913(4) 0.7872(4) 0.8514(4) 0.0317(10) Uani 1 1 d . . . . .
C20 C 0.8515(5) 0.9371(4) 0.7175(4) 0.0337(10) Uani 1 1 d . . . . .
O005 O 0.2980(4) 0.4867(4) 0.8444(3) 0.0625(11) Uani 1 1 d . . . . .
O006 O 0.6868(4) 0.4442(5) 0.8810(4) 0.0700(12) Uani 1 1 d . . . . .
C7 C 0.6569(4) 0.4073(4) 0.5067(4) 0.0318(10) Uani 1 1 d . . . . .
C8 C 0.9346(5) 0.7502(4) 0.8186(4) 0.0331(10) Uani 1 1 d . . . . .
C15 C 0.7436(5) 0.7948(4) 0.9724(4) 0.0364(10) Uani 1 1 d . . . . .
H15 H 0.828422 0.787281 0.997955 0.044 Uiso 1 1 calc R U . . .
O00A O 0.3559(5) 0.1004(4) 0.6139(5) 0.0869(15) Uani 1 1 d . . . . .
C9 C 0.9311(5) 0.6213(5) 0.7998(4) 0.0384(11) Uani 1 1 d . . . . .
H9 H 0.855287 0.549568 0.743201 0.046 Uiso 1 1 calc R U . . .
C13 C 1.0479(5) 0.8540(5) 0.8994(4) 0.0394(11) Uani 1 1 d . . . . .
H13 H 1.051304 0.942633 0.913554 0.047 Uiso 1 1 calc R U . . .
C19 C 0.5628(5) 0.7917(5) 0.8151(4) 0.0405(11) Uani 1 1 d . . . . .
H19 H 0.523748 0.780953 0.732653 0.049 Uiso 1 1 calc R U . . .
C3 C 0.8237(5) 0.4348(5) 0.3932(4) 0.0431(12) Uani 1 1 d . . . . .
H3 H 0.883746 0.488602 0.359079 0.052 Uiso 1 1 calc R U . . .
C18 C 0.4912(5) 0.8118(5) 0.8993(5) 0.0500(13) Uani 1 1 d . . . . .
H18 H 0.405403 0.817712 0.874910 0.060 Uiso 1 1 calc R U . . .
C00K C 0.5939(5) 0.4216(5) 0.8034(5) 0.0469(13) Uani 1 1 d . . . . .
C00L C 0.3582(5) 0.4542(5) 0.7824(4) 0.0414(11) Uani 1 1 d . . . . .
C6 C 0.6454(5) 0.2759(4) 0.4933(4) 0.0423(12) Uani 1 1 d . . . . .
H6 H 0.584806 0.221275 0.526446 0.051 Uiso 1 1 calc R U . . .
C16 C 0.6701(5) 0.8135(5) 1.0548(4) 0.0469(13) Uani 1 1 d . . . . .
H16 H 0.705696 0.819635 1.136660 0.056 Uiso 1 1 calc R U . . .
C10 C 1.0364(5) 0.5961(5) 0.8622(5) 0.0477(13) Uani 1 1 d . . . . .
H10 H 1.032082 0.507401 0.850733 0.057 Uiso 1 1 calc R U . . .
C12 C 1.1555(5) 0.8298(5) 0.9593(4) 0.0478(13) Uani 1 1 d . . . . .
H12 H 1.233863 0.901811 1.012259 0.057 Uiso 1 1 calc R U . . .
C21 C 0.7839(6) 1.0232(5) 0.7304(5) 0.0482(13) Uani 1 1 d . . . . .
H21 H 0.703821 0.999234 0.755337 0.058 Uiso 1 1 calc R U . . .
C25 C 0.9680(5) 0.9725(5) 0.6782(4) 0.0446(12) Uani 1 1 d . . . . .
H25 H 1.015652 0.914448 0.668571 0.054 Uiso 1 1 calc R U . . .
C17 C 0.5471(6) 0.8230(5) 1.0182(5) 0.0500(13) Uani 1 1 d . . . . .
H17 H 0.499276 0.837462 1.075620 0.060 Uiso 1 1 calc R U . . .
C4 C 0.8126(6) 0.3045(5) 0.3818(5) 0.0513(13) Uani 1 1 d . . . . .
H4 H 0.866063 0.269432 0.340476 0.062 Uiso 1 1 calc R U . . .
C24 C 1.0131(5) 1.0934(5) 0.6534(5) 0.0526(14) Uani 1 1 d . . . . .
H24 H 1.091135 1.117135 0.625423 0.063 Uiso 1 1 calc R U . . .
C5 C 0.7237(6) 0.2250(5) 0.4307(5) 0.0530(14) Uani 1 1 d . . . . .
H5 H 0.715994 0.135672 0.421570 0.064 Uiso 1 1 calc R U . . .
C23 C 0.9466(6) 1.1780(5) 0.6688(5) 0.0608(16) Uani 1 1 d . . . . .
H23 H 0.979890 1.260851 0.652777 0.073 Uiso 1 1 calc R U . . .
C00Y C 0.3944(6) 0.2148(5) 0.6422(5) 0.0524(14) Uani 1 1 d . . . . .
C11 C 1.1492(6) 0.7019(6) 0.9423(5) 0.0522(13) Uani 1 1 d . . . . .
H11 H 1.222220 0.685274 0.985417 0.063 Uiso 1 1 calc R U . . .
C22 C 0.8327(7) 1.1456(6) 0.7070(5) 0.0658(17) Uani 1 1 d . . . . .
H22 H 0.787112 1.205473 0.717582 0.079 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
P3 C1 1.698(4) . ?
P3 C14 1.812(5) . ?
P3 C20 1.821(4) . ?
P3 C8 1.825(5) . ?
Co01 C00Y 1.764(5) . ?
Co01 C00K 1.774(5) . ?
Co01 C00L 1.781(5) . ?
Co01 P2 2.2258(14) . ?
Co01 P1 2.4678(17) 2_666 ?
C2 C3 1.393(6) . ?
C2 C7 1.414(6) . ?
C2 P1 1.836(4) . ?
P1 C1 1.811(4) . ?
P2 C1 1.779(4) . ?
P2 C7 1.830(5) . ?
P2 P2 2.248(2) 2_666 ?
C14 C19 1.401(6) . ?
C14 C15 1.408(6) . ?
C20 C21 1.382(7) . ?
C20 C25 1.403(6) . ?
O005 C00L 1.149(6) . ?
O006 C00K 1.144(6) . ?
C7 C6 1.396(6) . ?
C8 C9 1.389(6) . ?
C8 C13 1.389(6) . ?
C15 C16 1.398(6) . ?
O00A C00Y 1.152(6) . ?
C9 C10 1.379(7) . ?
C13 C12 1.381(7) . ?
C19 C18 1.402(7) . ?
C3 C4 1.389(7) . ?
C18 C17 1.382(7) . ?
C6 C5 1.403(7) . ?
C16 C17 1.368(7) . ?
C10 C11 1.393(8) . ?
C12 C11 1.369(7) . ?
C21 C22 1.402(7) . ?
C25 C24 1.391(6) . ?
C4 C5 1.393(8) . ?
C24 C23 1.361(8) . ?
C23 C22 1.369(8) . ?

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 P3 C14 111.5(2) . . ?
C1 P3 C20 109.8(2) . . ?
C14 P3 C20 108.2(2) . . ?
C1 P3 C8 116.3(2) . . ?
C14 P3 C8 105.3(2) . . ?
C20 P3 C8 105.3(2) . . ?
C00Y Co01 C00K 96.6(2) . . ?
C00Y Co01 C00L 115.9(2) . . ?
C00K Co01 C00L 97.6(2) . . ?
C00Y Co01 P2 115.78(18) . . ?
C00K Co01 P2 91.63(15) . . ?
C00L Co01 P2 125.89(15) . . ?
C00Y Co01 P1 82.76(19) . 2_666 ?
C00K Co01 P1 176.86(17) . 2_666 ?
C00L Co01 P1 85.45(17) . 2_666 ?
P2 Co01 P1 85.93(5) . 2_666 ?
C3 C2 C7 120.7(4) . . ?
C3 C2 P1 124.2(4) . . ?
C7 C2 P1 115.1(3) . . ?
C1 P1 C2 94.2(2) . . ?
C1 P1 Co01 104.03(15) . 2_666 ?
C2 P1 Co01 97.29(15) . 2_666 ?
C1 P2 C7 95.8(2) . . ?
C1 P2 Co01 136.61(15) . . ?
C7 P2 Co01 114.97(14) . . ?
C1 P2 P2 93.41(15) . 2_666 ?
C7 P2 P2 96.62(15) . 2_666 ?
Co01 P2 P2 111.36(8) . 2_666 ?
P3 C1 P2 129.2(2) . . ?
P3 C1 P1 117.7(2) . . ?
P2 C1 P1 107.7(2) . . ?
C19 C14 C15 118.8(4) . . ?
C19 C14 P3 119.1(3) . . ?
C15 C14 P3 122.1(4) . . ?
C21 C20 C25 119.1(4) . . ?
C21 C20 P3 121.1(4) . . ?
C25 C20 P3 119.7(4) . . ?
C6 C7 C2 119.2(4) . . ?
C6 C7 P2 128.1(4) . . ?
C2 C7 P2 112.7(3) . . ?
C9 C8 C13 118.7(4) . . ?
C9 C8 P3 118.5(3) . . ?
C13 C8 P3 122.7(3) . . ?
C16 C15 C14 119.7(5) . . ?
C10 C9 C8 120.8(5) . . ?
C12 C13 C8 120.7(4) . . ?
C14 C19 C18 120.5(4) . . ?
C4 C3 C2 119.6(5) . . ?
C17 C18 C19 119.2(5) . . ?
O006 C00K Co01 177.1(5) . . ?
O005 C00L Co01 174.8(4) . . ?
C7 C6 C5 119.6(5) . . ?
C17 C16 C15 120.4(5) . . ?
C9 C10 C11 119.4(5) . . ?
C11 C12 C13 119.9(5) . . ?
C20 C21 C22 120.5(5) . . ?
C24 C25 C20 119.4(5) . . ?
C16 C17 C18 121.2(5) . . ?
C3 C4 C5 120.3(5) . . ?
C23 C24 C25 120.7(5) . . ?
C4 C5 C6 120.5(5) . . ?
C24 C23 C22 121.1(5) . . ?
O00A C00Y Co01 177.0(5) . . ?
C12 C11 C10 120.5(5) . . ?
C23 C22 C21 119.3(5) . . ?

_refine_diff_density_max         0.725
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.077



####################################################################### 
# 
# 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_DZ-PPIPh-precise-cell_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2389674'
loop_
_audit_author_name
_audit_author_address
'Peter Coburger'
;Tu Munich
Germany
;
_audit_update_record             
;
2024-12-03 deposited with the CCDC.	2024-12-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H19 P3'
_chemical_formula_weight         412.31

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   10.009(2)
_cell_length_b                   10.093(2)
_cell_length_c                   12.978(3)
_cell_angle_alpha                75.18(3)
_cell_angle_beta                 67.70(3)
_cell_angle_gamma                81.28(3)
_cell_volume                     1170.6(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    19228
_cell_measurement_theta_min      1.77
_cell_measurement_theta_max      33.66

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_F_000             428
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.261
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4678
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
; 
   STOE & CIE GmbH 
   Hilpertstr. 10 
   D-64295 Darmstadt 
   Germany 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix 3D HF Mo'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            13794
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_av_R_equivalents  0.0156
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.412
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4269
_reflns_number_gt                3727
_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. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       
; 
   STOE & CIE GmbH 
   Hilpertstr. 10 
   D-64295 Darmstadt 
   Germany 
;
_computing_cell_refinement       
; 
   STOE & CIE GmbH 
   Hilpertstr. 10 
   D-64295 Darmstadt 
   Germany 
;
_computing_data_reduction        
; 
   STOE & CIE GmbH 
   Hilpertstr. 10 
   D-64295 Darmstadt 
   Germany 
;
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  
; 
   STOE & CIE GmbH 
   Hilpertstr. 10 
   D-64295 Darmstadt 
   Germany 
;
_refine_special_details          
;
disordered solvent molecule, presumably cyclohexane, was squeezed
from unit cell.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0444P)²+0.3025P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4269
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_ref         0.0788
_refine_ls_wR_factor_gt          0.0763
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_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
P3 P 0.72151(4) 0.68022(4) 0.64634(3) 0.02043(10) Uani 1 1 d . . . . .
C2 C 0.44958(15) 0.96615(14) 0.84049(12) 0.0221(3) Uani 1 1 d . . . . .
C1 C 0.58791(15) 0.79454(15) 0.71582(12) 0.0224(3) Uani 1 1 d . . . . .
C20 C 0.89750(15) 0.74940(15) 0.58848(12) 0.0230(3) Uani 1 1 d . . . . .
C8 C 0.68442(15) 0.64687(15) 0.52987(12) 0.0231(3) Uani 1 1 d . . . . .
C7 C 0.34542(16) 0.91932(15) 0.80931(13) 0.0249(3) Uani 1 1 d . . . . .
C13 C 0.70969(16) 0.51597(16) 0.50642(13) 0.0278(3) Uani 1 1 d . . . . .
H13 H 0.743678 0.441622 0.553819 0.033 Uiso 1 1 calc R U . . .
C18 C 0.8716(2) 0.31237(17) 0.79661(14) 0.0370(4) Uani 1 1 d . . . . .
H18 H 0.959945 0.257461 0.782623 0.044 Uiso 1 1 calc R U . . .
C6 C 0.20094(17) 0.97635(17) 0.84654(14) 0.0327(4) Uani 1 1 d . . . . .
H6 H 0.130300 0.946992 0.826206 0.039 Uiso 1 1 calc R U . . .
P2 P 0.62900(4) 0.89705(4) 0.78891(3) 0.02329(10) Uani 1 1 d . . . . .
C14 C 0.73448(16) 0.51838(15) 0.74338(12) 0.0241(3) Uani 1 1 d . . . . .
C4 C 0.26451(19) 1.11825(17) 0.94303(13) 0.0337(4) Uani 1 1 d . . . . .
H4 H 0.235853 1.184491 0.989071 0.040 Uiso 1 1 calc R U . . .
C3 C 0.40535(17) 1.06696(16) 0.90765(13) 0.0284(3) Uani 1 1 d . . . . .
H3 H 0.474110 1.099139 0.928237 0.034 Uiso 1 1 calc R U . . .
C21 C 0.96606(16) 0.79559(16) 0.47133(13) 0.0289(3) Uani 1 1 d . . . . .
H21 H 0.921834 0.787501 0.420290 0.035 Uiso 1 1 calc R U . . .
C25 C 0.96353(16) 0.76101(16) 0.66328(14) 0.0298(3) Uani 1 1 d . . . . .
H25 H 0.918134 0.728911 0.743211 0.036 Uiso 1 1 calc R U . . .
C23 C 1.16359(17) 0.86578(17) 0.50240(16) 0.0363(4) Uani 1 1 d . . . . .
H23 H 1.254379 0.905631 0.473153 0.044 Uiso 1 1 calc R U . . .
C12 C 0.68502(17) 0.49447(18) 0.41343(14) 0.0343(4) Uani 1 1 d . . . . .
H12 H 0.701611 0.405281 0.397717 0.041 Uiso 1 1 calc R U . . .
C22 C 1.09900(17) 0.85346(17) 0.42908(15) 0.0348(4) Uani 1 1 d . . . . .
H22 H 1.145494 0.884660 0.349164 0.042 Uiso 1 1 calc R U . . .
C5 C 0.16229(18) 1.07340(17) 0.91157(14) 0.0353(4) Uani 1 1 d . . . . .
H5 H 0.065201 1.110694 0.935604 0.042 Uiso 1 1 calc R U . . .
C11 C 0.63642(18) 0.60282(19) 0.34397(14) 0.0357(4) Uani 1 1 d . . . . .
H11 H 0.619975 0.587811 0.280516 0.043 Uiso 1 1 calc R U . . .
P1 P 0.40922(4) 0.79673(4) 0.72292(4) 0.03031(12) Uani 1 1 d . . . . .
C19 C 0.86417(17) 0.43743(16) 0.72296(13) 0.0304(3) Uani 1 1 d . . . . .
H19 H 0.947198 0.468066 0.658625 0.037 Uiso 1 1 calc R U . . .
C10 C 0.61158(19) 0.73314(18) 0.36644(14) 0.0357(4) Uani 1 1 d . . . . .
H10 H 0.578319 0.807156 0.318338 0.043 Uiso 1 1 calc R U . . .
C9 C 0.63516(17) 0.75578(16) 0.45896(13) 0.0299(3) Uani 1 1 d . . . . .
H9 H 0.617894 0.845207 0.474270 0.036 Uiso 1 1 calc R U . . .
C15 C 0.61383(17) 0.47267(16) 0.83868(13) 0.0303(3) Uani 1 1 d . . . . .
H15 H 0.525354 0.527330 0.853582 0.036 Uiso 1 1 calc R U . . .
C16 C 0.6230(2) 0.34714(18) 0.91183(14) 0.0387(4) Uani 1 1 d . . . . .
H16 H 0.540781 0.316354 0.976842 0.046 Uiso 1 1 calc R U . . .
C24 C 1.09583(17) 0.81982(18) 0.61951(16) 0.0362(4) Uani 1 1 d . . . . .
H24 H 1.140616 0.828823 0.669919 0.043 Uiso 1 1 calc R U . . .
C17 C 0.7509(2) 0.26706(17) 0.89057(14) 0.0387(4) Uani 1 1 d . . . . .
H17 H 0.756240 0.180787 0.940325 0.046 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
P3 C1 1.7557(16) . ?
P3 C20 1.8042(16) . ?
P3 C8 1.8056(15) . ?
P3 C14 1.8106(16) . ?
C2 C3 1.420(2) . ?
C2 C7 1.429(2) . ?
C2 P2 1.7625(16) . ?
C1 P2 1.7512(15) . ?
C1 P1 1.7527(14) . ?
C20 C21 1.394(2) . ?
C20 C25 1.401(2) . ?
C8 C13 1.396(2) . ?
C8 C9 1.400(2) . ?
C7 C6 1.420(2) . ?
C7 P1 1.7672(17) . ?
C13 C12 1.393(2) . ?
C18 C17 1.386(3) . ?
C18 C19 1.386(2) . ?
C6 C5 1.372(2) . ?
C14 C15 1.394(2) . ?
C14 C19 1.397(2) . ?
C4 C3 1.369(2) . ?
C4 C5 1.404(3) . ?
C21 C22 1.389(2) . ?
C25 C24 1.387(2) . ?
C23 C22 1.375(3) . ?
C23 C24 1.392(3) . ?
C12 C11 1.383(2) . ?
C11 C10 1.385(2) . ?
C10 C9 1.386(2) . ?
C15 C16 1.389(2) . ?
C16 C17 1.378(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P3 C20 111.04(7) . . ?
C1 P3 C8 110.99(7) . . ?
C20 P3 C8 107.75(7) . . ?
C1 P3 C14 111.57(7) . . ?
C20 P3 C14 106.65(7) . . ?
C8 P3 C14 108.65(7) . . ?
C3 C2 C7 119.17(14) . . ?
C3 C2 P2 123.68(12) . . ?
C7 C2 P2 117.12(11) . . ?
P2 C1 P1 119.34(9) . . ?
P2 C1 P3 120.05(8) . . ?
P1 C1 P3 120.39(9) . . ?
C21 C20 C25 119.70(14) . . ?
C21 C20 P3 121.13(12) . . ?
C25 C20 P3 119.12(11) . . ?
C13 C8 C9 119.49(14) . . ?
C13 C8 P3 121.24(11) . . ?
C9 C8 P3 119.21(12) . . ?
C6 C7 C2 118.43(14) . . ?
C6 C7 P1 124.92(12) . . ?
C2 C7 P1 116.63(11) . . ?
C12 C13 C8 119.93(14) . . ?
C17 C18 C19 120.30(16) . . ?
C5 C6 C7 120.68(15) . . ?
C1 P2 C2 93.42(7) . . ?
C15 C14 C19 119.40(14) . . ?
C15 C14 P3 120.01(12) . . ?
C19 C14 P3 120.59(12) . . ?
C3 C4 C5 120.30(15) . . ?
C4 C3 C2 120.63(15) . . ?
C22 C21 C20 120.09(15) . . ?
C24 C25 C20 119.35(15) . . ?
C22 C23 C24 119.94(15) . . ?
C11 C12 C13 120.07(16) . . ?
C23 C22 C21 120.32(16) . . ?
C6 C5 C4 120.78(15) . . ?
C12 C11 C10 120.34(15) . . ?
C1 P1 C7 93.47(7) . . ?
C18 C19 C14 119.96(15) . . ?
C11 C10 C9 120.15(15) . . ?
C10 C9 C8 120.02(15) . . ?
C16 C15 C14 119.98(15) . . ?
C17 C16 C15 120.35(16) . . ?
C25 C24 C23 120.60(16) . . ?
C16 C17 C18 120.01(16) . . ?

_refine_diff_density_max         0.275
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.042




####################################################################### 
# 
# 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_PPI2-dicat-BF42-DCM-Hex_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2389675'
loop_
_audit_author_name
_audit_author_address
'Peter Coburger'
;Tu Munich
Germany
;
_audit_update_record             
;
2024-12-03 deposited with the CCDC.	2024-12-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H42 B2 Cl4 F8 P6'
_chemical_formula_weight         1168.09

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'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   13.612(3)
_cell_length_b                   13.639(3)
_cell_length_c                   15.969(3)
_cell_angle_alpha                98.95(3)
_cell_angle_beta                 94.55(3)
_cell_angle_gamma                105.38(3)
_cell_volume                     2801.0(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    24136
_cell_measurement_theta_min      1.69
_cell_measurement_theta_max      30.08

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_F_000             1188
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.444
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6452
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
; 
   STOE & CIE GmbH 
   Hilpertstr. 10 
   D-64295 Darmstadt 
   Germany 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix 3D HF Mo'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            34306
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.220
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10258
_reflns_number_gt                7029
_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. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       
; 
   STOE & CIE GmbH 
   Hilpertstr. 10 
   D-64295 Darmstadt 
   Germany 
;
_computing_cell_refinement       
; 
   STOE & CIE GmbH 
   Hilpertstr. 10 
   D-64295 Darmstadt 
   Germany 
;
_computing_data_reduction        
; 
   STOE & CIE GmbH 
   Hilpertstr. 10 
   D-64295 Darmstadt 
   Germany 
;
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  
; 
   STOE & CIE GmbH 
   Hilpertstr. 10 
   D-64295 Darmstadt 
   Germany 
;
_refine_special_details          
;
disordered DCM molecules were squeezed from the unit cell.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0521P)²+1.4197P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10258
_refine_ls_number_parameters     654
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.1122
_refine_ls_wR_factor_gt          0.1011
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_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
C8 C 0.0863(2) 0.3146(2) 0.80044(18) 0.0192(6) Uani 1 1 d . . . . .
P6 P 0.15869(6) 0.31314(5) 0.55133(5) 0.01967(17) Uani 1 1 d . . . . .
Cl1 Cl 0.43419(7) 0.38154(7) 0.29158(6) 0.0467(2) Uani 1 1 d . . . . .
F1 F 0.18074(16) 0.32552(15) 0.30956(13) 0.0466(5) Uani 1 1 d . . . . .
B1 B 0.1159(3) 0.3393(3) 0.2435(3) 0.0370(9) Uani 1 1 d . . . . .
C49 C -0.2046(3) 0.1918(3) 0.9390(2) 0.0375(8) Uani 1 1 d . . . . .
H49 H -0.267963 0.148965 0.908281 0.045 Uiso 1 1 calc R U . . .
Cl2 Cl 0.48108(9) 0.60543(8) 0.31956(10) 0.0765(4) Uani 1 1 d . . . . .
B2 B 0.5406(4) 0.0729(4) 0.3158(4) 0.0602(15) Uani 1 1 d . . . . .
F2 F 0.1499(2) 0.43746(17) 0.2267(2) 0.0874(9) Uani 1 1 d . . . . .
Cl3 Cl 0.24759(13) 0.08098(9) 0.08996(9) 0.0913(5) Uani 1 1 d . . . . .
F3 F 0.0190(2) 0.3259(3) 0.2660(2) 0.1044(11) Uani 1 1 d . . . . .
Cl4 Cl 0.19228(12) 0.04809(8) 0.25676(8) 0.0866(5) Uani 1 1 d . . . . .
F4 F 0.1130(2) 0.26968(18) 0.17076(15) 0.0736(8) Uani 1 1 d . . . . .
F6 F 0.5023(2) 0.1442(2) 0.2886(2) 0.0917(10) Uani 1 1 d . . . . .
F7 F 0.4884(2) 0.0011(2) 0.3471(3) 0.1262(15) Uani 1 1 d . . . . .
F8 F 0.61792(16) 0.05237(16) 0.27184(15) 0.0552(6) Uani 1 1 d . . . . .
C41 C 0.3619(3) 0.3989(3) 1.0609(3) 0.0578(12) Uani 1 1 d . . . . .
H41 H 0.414829 0.376419 1.087472 0.069 Uiso 1 1 calc R U . . .
C9 C -0.1097(2) 0.3064(2) 0.73783(19) 0.0229(6) Uani 1 1 d . . . . .
C14 C -0.0902(2) 0.2228(2) 0.68502(19) 0.0233(7) Uani 1 1 d . . . . .
C27 C 0.2542(2) 0.2438(2) 0.54488(19) 0.0233(7) Uani 1 1 d . . . . .
F9 F 0.4388(7) -0.0081(7) 0.2423(7) 0.103(4) Uiso 0.341(6) 1 d . . P . .
C26 C 0.3085(2) 0.4967(2) 0.56633(19) 0.0270(7) Uani 1 1 d . . . . .
H26 H 0.343996 0.469967 0.606863 0.032 Uiso 1 1 calc R U . . .
C22 C 0.1612(2) 0.4749(2) 0.46276(19) 0.0256(7) Uani 1 1 d . . . . .
H22 H 0.096226 0.434362 0.433272 0.031 Uiso 1 1 calc R U . . .
C46 C -0.0194(3) 0.3186(2) 1.0302(2) 0.0308(7) Uani 1 1 d . . . . .
H46 H 0.043562 0.362040 1.061239 0.037 Uiso 1 1 calc R U . . .
C39 C 0.2024(2) 0.3600(2) 0.96970(19) 0.0259(7) Uani 1 1 d . . . . .
C6 C 0.2054(2) 0.6484(2) 0.7308(2) 0.0287(7) Uani 1 1 d . . . . .
H6 H 0.158701 0.677218 0.702566 0.034 Uiso 1 1 calc R U . . .
C50 C -0.1140(2) 0.2000(2) 0.9031(2) 0.0288(7) Uani 1 1 d . . . . .
H50 H -0.115183 0.162614 0.847472 0.035 Uiso 1 1 calc R U . . .
C44 C 0.2086(3) 0.4659(2) 0.9836(2) 0.0343(8) Uani 1 1 d . . . . .
H44 H 0.156233 0.489392 0.957295 0.041 Uiso 1 1 calc R U . . .
C25 C 0.3517(3) 0.5953(2) 0.5500(2) 0.0325(8) Uani 1 1 d . . . . .
H25 H 0.416108 0.636620 0.579919 0.039 Uiso 1 1 calc R U . . .
C16 C -0.0449(2) 0.2703(2) 0.47955(19) 0.0273(7) Uani 1 1 d . . . . .
H16 H -0.043432 0.335931 0.510954 0.033 Uiso 1 1 calc R U . . .
C34 C 0.2014(3) 0.1292(2) 0.8456(2) 0.0317(7) Uani 1 1 d . . . . .
H34 H 0.250265 0.186904 0.832357 0.038 Uiso 1 1 calc R U . . .
C2 C 0.2494(2) 0.5014(2) 0.77379(19) 0.0237(7) Uani 1 1 d . . . . .
C33 C 0.1154(2) 0.1427(2) 0.88299(18) 0.0245(7) Uani 1 1 d . . . . .
C17 C -0.1354(2) 0.2080(2) 0.4313(2) 0.0305(7) Uani 1 1 d . . . . .
H17 H -0.195818 0.230370 0.430204 0.037 Uiso 1 1 calc R U . . .
C32 C 0.2700(2) 0.1805(2) 0.6019(2) 0.0292(7) Uani 1 1 d . . . . .
H32 H 0.230831 0.173746 0.648473 0.035 Uiso 1 1 calc R U . . .
C29 C 0.3812(3) 0.1950(2) 0.4631(2) 0.0348(8) Uani 1 1 d . . . . .
H29 H 0.418376 0.198794 0.415283 0.042 Uiso 1 1 calc R U . . .
C30 C 0.3975(3) 0.1338(2) 0.5215(2) 0.0348(8) Uani 1 1 d . . . . .
H30 H 0.446708 0.096196 0.513716 0.042 Uiso 1 1 calc R U . . .
C31 C 0.3432(3) 0.1270(2) 0.5906(2) 0.0359(8) Uani 1 1 d . . . . .
H31 H 0.355916 0.085668 0.630628 0.043 Uiso 1 1 calc R U . . .
C13 C -0.1701(2) 0.1451(2) 0.6350(2) 0.0301(7) Uani 1 1 d . . . . .
H13 H -0.156138 0.089553 0.598759 0.036 Uiso 1 1 calc R U . . .
C7 C 0.1806(2) 0.5420(2) 0.72971(19) 0.0234(7) Uani 1 1 d . . . . .
C45 C -0.0211(2) 0.2630(2) 0.94825(19) 0.0235(7) Uani 1 1 d . . . . .
C10 C -0.2114(2) 0.3103(2) 0.7403(2) 0.0302(7) Uani 1 1 d . . . . .
H10 H -0.225898 0.366718 0.774967 0.036 Uiso 1 1 calc R U . . .
C28 C 0.3101(2) 0.2507(2) 0.4751(2) 0.0302(7) Uani 1 1 d . . . . .
H28 H 0.299338 0.293547 0.435777 0.036 Uiso 1 1 calc R U . . .
C38 C 0.0449(3) 0.0582(2) 0.9031(2) 0.0304(7) Uani 1 1 d . . . . .
H38 H -0.012619 0.067442 0.930057 0.037 Uiso 1 1 calc R U . . .
C24 C 0.3001(3) 0.6328(2) 0.4898(2) 0.0317(8) Uani 1 1 d . . . . .
H24 H 0.329531 0.700048 0.478419 0.038 Uiso 1 1 calc R U . . .
C12 C -0.2710(3) 0.1494(3) 0.6383(2) 0.0375(8) Uani 1 1 d . . . . .
H12 H -0.325980 0.096713 0.604120 0.045 Uiso 1 1 calc R U . . .
C47 C -0.1106(3) 0.3093(3) 1.0655(2) 0.0414(9) Uani 1 1 d . . . . .
H47 H -0.110062 0.346426 1.121089 0.050 Uiso 1 1 calc R U . . .
C42 C 0.3678(3) 0.5030(3) 1.0736(3) 0.0513(10) Uani 1 1 d . . . . .
H42 H 0.424991 0.551941 1.108637 0.062 Uiso 1 1 calc R U . . .
C3 C 0.3423(2) 0.5650(2) 0.8176(2) 0.0306(7) Uani 1 1 d . . . . .
H3 H 0.388432 0.537136 0.847501 0.037 Uiso 1 1 calc R U . . .
C11 C -0.2913(2) 0.2300(2) 0.6911(2) 0.0360(8) Uani 1 1 d . . . . .
H11 H -0.360484 0.231082 0.694207 0.043 Uiso 1 1 calc R U . . .
C36 C 0.1428(3) -0.0524(3) 0.8460(2) 0.0433(9) Uani 1 1 d . . . . .
H36 H 0.151566 -0.119640 0.832129 0.052 Uiso 1 1 calc R U . . .
C5 C 0.2988(3) 0.7115(2) 0.7735(2) 0.0369(9) Uani 1 1 d . . . . .
H5 H 0.316659 0.783696 0.773180 0.044 Uiso 1 1 calc R U . . .
C37 C 0.0585(3) -0.0400(2) 0.8838(2) 0.0404(9) Uani 1 1 d . . . . .
H37 H 0.009858 -0.098156 0.896727 0.048 Uiso 1 1 calc R U . . .
C35 C 0.2152(3) 0.0316(3) 0.8278(2) 0.0404(9) Uani 1 1 d . . . . .
H35 H 0.274141 0.022173 0.803192 0.048 Uiso 1 1 calc R U . . .
C40 C 0.2795(3) 0.3275(3) 1.0098(2) 0.0411(9) Uani 1 1 d . . . . .
H40 H 0.275268 0.255913 1.001915 0.049 Uiso 1 1 calc R U . . .
C23 C 0.2062(2) 0.5736(2) 0.4461(2) 0.0322(8) Uani 1 1 d . . . . .
H23 H 0.171998 0.600057 0.404563 0.039 Uiso 1 1 calc R U . . .
C4 C 0.3663(3) 0.6709(2) 0.8167(2) 0.0381(9) Uani 1 1 d . . . . .
H4 H 0.429657 0.715523 0.845959 0.046 Uiso 1 1 calc R U . . .
C20 C 0.0411(3) 0.1425(3) 0.4346(3) 0.0491(10) Uani 1 1 d . . . . .
H20 H 0.101245 0.119676 0.435018 0.059 Uiso 1 1 calc R U . . .
C43 C 0.2917(3) 0.5357(3) 1.0361(2) 0.0431(9) Uani 1 1 d . . . . .
H43 H 0.295809 0.607277 1.045973 0.052 Uiso 1 1 calc R U . . .
C48 C -0.2014(3) 0.2470(3) 1.0207(2) 0.0445(10) Uani 1 1 d . . . . .
H48 H -0.263265 0.241411 1.045730 0.053 Uiso 1 1 calc R U . . .
C200 C 0.2679(3) 0.1334(3) 0.2002(3) 0.0595(12) Uani 1 1 d . . . . .
H20A H 0.341277 0.147174 0.222059 0.071 Uiso 1 1 calc R U . . .
H20B H 0.250393 0.199955 0.209323 0.071 Uiso 1 1 calc R U . . .
C18 C -0.1369(3) 0.1136(3) 0.3852(2) 0.0456(10) Uani 1 1 d . . . . .
H18 H -0.198820 0.070414 0.352389 0.055 Uiso 1 1 calc R U . . .
C19 C -0.0495(3) 0.0813(3) 0.3862(3) 0.0658(14) Uani 1 1 d . . . . .
H19 H -0.051278 0.016308 0.353419 0.079 Uiso 1 1 calc R U . . .
C65 C 0.3863(3) 0.4887(3) 0.3156(3) 0.0609(12) Uani 1 1 d . . . . .
H65A H 0.328578 0.483031 0.271664 0.073 Uiso 1 1 calc R U . . .
H65B H 0.359581 0.488587 0.371491 0.073 Uiso 1 1 calc R U . . .
C21 C 0.2129(2) 0.4371(2) 0.52302(18) 0.0207(6) Uani 1 1 d . . . . .
P5 P 0.21567(6) 0.36109(5) 0.75765(5) 0.02094(17) Uani 1 1 d . . . . .
P3 P 0.09534(6) 0.26937(5) 0.90144(5) 0.02044(17) Uani 1 1 d . . . . .
C1 C 0.1211(2) 0.3360(2) 0.65782(18) 0.0210(6) Uani 1 1 d . . . . .
P4 P 0.06206(6) 0.44930(5) 0.67464(5) 0.02112(17) Uani 1 1 d . . . . .
C15 C 0.0436(2) 0.2378(2) 0.48245(18) 0.0228(6) Uani 1 1 d . . . . .
P2 P 0.00330(6) 0.40641(5) 0.79549(5) 0.02117(17) Uani 1 1 d . . . . .
F5 F 0.5953(4) 0.1336(4) 0.3983(3) 0.114(2) Uani 0.659(6) 1 d . . P . .
P1 P 0.04210(6) 0.21773(5) 0.69631(5) 0.02052(17) Uani 1 1 d . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C8 P3 1.821(3) . ?
C8 P1 1.900(3) . ?
C8 P2 1.902(3) . ?
C8 P5 1.924(3) . ?
P6 C27 1.799(3) . ?
P6 C21 1.799(3) . ?
P6 C15 1.800(3) . ?
P6 C1 1.819(3) . ?
Cl1 C65 1.754(4) . ?
F1 B1 1.388(5) . ?
B1 F3 1.368(5) . ?
B1 F4 1.372(5) . ?
B1 F2 1.372(4) . ?
C49 C50 1.386(4) . ?
C49 C48 1.393(5) . ?
Cl2 C65 1.752(4) . ?
B2 F7 1.247(5) . ?
B2 F6 1.330(5) . ?
B2 F8 1.375(5) . ?
B2 F5 1.468(7) . ?
B2 F9 1.744(11) . ?
Cl3 C200 1.765(5) . ?
Cl4 C200 1.751(4) . ?
F7 F9 1.726(10) . ?
C41 C40 1.379(5) . ?
C41 C42 1.383(5) . ?
C9 C10 1.402(4) . ?
C9 C14 1.407(4) . ?
C9 P2 1.829(3) . ?
C14 C13 1.389(4) . ?
C14 P1 1.817(3) . ?
C27 C32 1.392(4) . ?
C27 C28 1.400(4) . ?
C26 C25 1.392(4) . ?
C26 C21 1.398(4) . ?
C22 C21 1.388(4) . ?
C22 C23 1.400(4) . ?
C46 C47 1.388(5) . ?
C46 C45 1.402(4) . ?
C39 C40 1.392(4) . ?
C39 C44 1.405(4) . ?
C39 P3 1.792(3) . ?
C6 C5 1.386(5) . ?
C6 C7 1.398(4) . ?
C50 C45 1.393(4) . ?
C44 C43 1.385(5) . ?
C25 C24 1.384(4) . ?
C16 C17 1.386(4) . ?
C16 C15 1.390(4) . ?
C34 C35 1.383(4) . ?
C34 C33 1.398(4) . ?
C2 C3 1.389(4) . ?
C2 C7 1.403(4) . ?
C2 P5 1.817(3) . ?
C33 C38 1.390(4) . ?
C33 P3 1.802(3) . ?
C17 C18 1.374(5) . ?
C32 C31 1.390(4) . ?
C29 C28 1.386(4) . ?
C29 C30 1.387(5) . ?
C30 C31 1.378(5) . ?
C13 C12 1.395(5) . ?
C7 P4 1.822(3) . ?
C45 P3 1.793(3) . ?
C10 C11 1.402(4) . ?
C38 C37 1.391(4) . ?
C24 C23 1.381(5) . ?
C12 C11 1.380(5) . ?
C47 C48 1.369(5) . ?
C42 C43 1.364(5) . ?
C3 C4 1.396(4) . ?
C36 C37 1.376(5) . ?
C36 C35 1.385(5) . ?
C5 C4 1.384(5) . ?
C20 C19 1.385(5) . ?
C20 C15 1.392(4) . ?
C18 C19 1.374(5) . ?
P5 C1 1.894(3) . ?
P5 P1 2.6365(15) . ?
C1 P1 1.905(3) . ?
C1 P4 1.915(3) . ?
P4 P2 2.2483(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P3 C8 P1 120.03(14) . . ?
P3 C8 P2 114.58(15) . . ?
P1 C8 P2 104.16(14) . . ?
P3 C8 P5 114.50(15) . . ?
P1 C8 P5 87.18(12) . . ?
P2 C8 P5 113.27(13) . . ?
C27 P6 C21 107.57(13) . . ?
C27 P6 C15 109.23(14) . . ?
C21 P6 C15 113.05(14) . . ?
C27 P6 C1 113.34(14) . . ?
C21 P6 C1 107.68(13) . . ?
C15 P6 C1 106.08(14) . . ?
F3 B1 F4 109.5(3) . . ?
F3 B1 F2 108.2(3) . . ?
F4 B1 F2 108.6(3) . . ?
F3 B1 F1 110.0(3) . . ?
F4 B1 F1 110.1(3) . . ?
F2 B1 F1 110.4(3) . . ?
C50 C49 C48 119.1(3) . . ?
F7 B2 F6 122.7(4) . . ?
F7 B2 F8 116.7(4) . . ?
F6 B2 F8 113.6(4) . . ?
F7 B2 F5 94.7(5) . . ?
F6 B2 F5 98.7(4) . . ?
F8 B2 F5 103.5(4) . . ?
F7 B2 F9 68.1(4) . . ?
F6 B2 F9 80.9(5) . . ?
F8 B2 F9 96.5(5) . . ?
F5 B2 F9 158.2(5) . . ?
B2 F7 F9 69.7(5) . . ?
C40 C41 C42 120.3(4) . . ?
C10 C9 C14 119.2(3) . . ?
C10 C9 P2 124.7(2) . . ?
C14 C9 P2 116.0(2) . . ?
C13 C14 C9 120.9(3) . . ?
C13 C14 P1 123.5(2) . . ?
C9 C14 P1 115.3(2) . . ?
C32 C27 C28 119.6(3) . . ?
C32 C27 P6 123.5(2) . . ?
C28 C27 P6 116.8(2) . . ?
F7 F9 B2 42.1(3) . . ?
C25 C26 C21 119.9(3) . . ?
C21 C22 C23 118.9(3) . . ?
C47 C46 C45 119.2(3) . . ?
C40 C39 C44 119.2(3) . . ?
C40 C39 P3 121.2(2) . . ?
C44 C39 P3 119.6(2) . . ?
C5 C6 C7 119.3(3) . . ?
C49 C50 C45 120.3(3) . . ?
C43 C44 C39 119.4(3) . . ?
C24 C25 C26 119.5(3) . . ?
C17 C16 C15 120.7(3) . . ?
C35 C34 C33 119.8(3) . . ?
C3 C2 C7 121.2(3) . . ?
C3 C2 P5 123.1(2) . . ?
C7 C2 P5 115.2(2) . . ?
C38 C33 C34 119.8(3) . . ?
C38 C33 P3 120.8(2) . . ?
C34 C33 P3 119.4(2) . . ?
C18 C17 C16 119.4(3) . . ?
C31 C32 C27 119.8(3) . . ?
C28 C29 C30 119.5(3) . . ?
C31 C30 C29 120.7(3) . . ?
C30 C31 C32 120.2(3) . . ?
C14 C13 C12 119.4(3) . . ?
C6 C7 C2 119.4(3) . . ?
C6 C7 P4 124.2(2) . . ?
C2 C7 P4 116.4(2) . . ?
C50 C45 C46 119.9(3) . . ?
C50 C45 P3 119.3(2) . . ?
C46 C45 P3 120.8(2) . . ?
C9 C10 C11 119.3(3) . . ?
C29 C28 C27 120.2(3) . . ?
C33 C38 C37 120.0(3) . . ?
C23 C24 C25 120.7(3) . . ?
C11 C12 C13 120.3(3) . . ?
C48 C47 C46 120.5(3) . . ?
C43 C42 C41 120.1(3) . . ?
C2 C3 C4 118.4(3) . . ?
C12 C11 C10 120.9(3) . . ?
C37 C36 C35 121.0(3) . . ?
C4 C5 C6 120.9(3) . . ?
C36 C37 C38 119.5(3) . . ?
C34 C35 C36 119.7(3) . . ?
C41 C40 C39 120.1(3) . . ?
C24 C23 C22 120.4(3) . . ?
C5 C4 C3 120.7(3) . . ?
C19 C20 C15 119.6(3) . . ?
C42 C43 C44 120.9(3) . . ?
C47 C48 C49 121.0(3) . . ?
Cl4 C200 Cl3 110.8(2) . . ?
C19 C18 C17 120.5(3) . . ?
C18 C19 C20 120.6(3) . . ?
Cl2 C65 Cl1 111.8(2) . . ?
C22 C21 C26 120.5(3) . . ?
C22 C21 P6 122.0(2) . . ?
C26 C21 P6 117.5(2) . . ?
C2 P5 C1 96.46(14) . . ?
C2 P5 C8 107.33(13) . . ?
C1 P5 C8 78.21(13) . . ?
C2 P5 P1 131.71(11) . . ?
C1 P5 P1 46.24(9) . . ?
C8 P5 P1 46.02(9) . . ?
C39 P3 C45 110.54(14) . . ?
C39 P3 C33 110.32(14) . . ?
C45 P3 C33 109.49(14) . . ?
C39 P3 C8 107.28(13) . . ?
C45 P3 C8 109.64(13) . . ?
C33 P3 C8 109.54(13) . . ?
P6 C1 P5 121.90(16) . . ?
P6 C1 P1 116.17(15) . . ?
P5 C1 P1 87.88(12) . . ?
P6 C1 P4 112.34(14) . . ?
P5 C1 P4 103.66(14) . . ?
P1 C1 P4 112.33(15) . . ?
C7 P4 C1 94.25(13) . . ?
C7 P4 P2 94.27(10) . . ?
C1 P4 P2 92.14(9) . . ?
C16 C15 C20 119.1(3) . . ?
C16 C15 P6 121.2(2) . . ?
C20 C15 P6 119.6(3) . . ?
C9 P2 C8 94.56(13) . . ?
C9 P2 P4 93.15(10) . . ?
C8 P2 P4 91.42(9) . . ?
C14 P1 C8 96.77(13) . . ?
C14 P1 C1 106.50(13) . . ?
C8 P1 C1 78.54(12) . . ?
C14 P1 P5 131.74(10) . . ?
C8 P1 P5 46.80(9) . . ?
C1 P1 P5 45.89(9) . . ?

_refine_diff_density_max         0.962
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.061




