# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_1a
_database_code_depnum_ccdc_archive 'CCDC 2192413'
loop_
_audit_author_name
_audit_author_address
'Jaroslaw Chojnacki'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2022-09-13 deposited with the CCDC.	2023-02-20 downloaded from the CCDC.
;
_audit_creation_date             2022-07-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H40 B2 P2'
_chemical_formula_sum            'C16 H40 B2 P2'
_chemical_formula_weight         316.04
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   8.1530(17)
_cell_length_b                   15.095(3)
_cell_length_c                   8.1050(17)
_cell_angle_alpha                90
_cell_angle_beta                 95.505(17)
_cell_angle_gamma                90
_cell_volume                     992.9(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1288
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.94
_cell_measurement_theta_min      2.79
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.951
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.057
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6678
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.165
_diffrn_reflns_theta_min         2.699
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2193
_reflns_number_total             2665
_reflns_special_details          'Friedel pairs have been merged'
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.34.0.0 (STOE, 2019)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction        
'X-Area Integrate 1.77.0.0 (STOE, 2019) X-Area X-Red32 1.65.0.0 (STOE, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         2665
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0329
_refine_ls_restrained_S_all      1.078
_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)+(0.0506P)²+0.1627P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0900
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   mixed
_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
P1 P 0.63329(3) 0.50926(2) 0.12408(3) 0.01483(10) Uani 1 1 d . . . . .
C1 C 0.69912(14) 0.61698(7) 0.23076(15) 0.0194(2) Uani 1 1 d . . . . .
C2 C 0.56247(16) 0.68562(8) 0.19166(17) 0.0257(3) Uani 1 1 d . . . . .
H2A H 0.458743 0.662844 0.226739 0.039 Uiso 1 1 calc GR . . . .
H2B H 0.549289 0.697172 0.072138 0.039 Uiso 1 1 calc GR . . . .
H2C H 0.591975 0.740760 0.251099 0.039 Uiso 1 1 calc GR . . . .
C3 C 0.85537(16) 0.65423(8) 0.16371(18) 0.0273(3) Uani 1 1 d . . . . .
H3A H 0.876733 0.714073 0.207496 0.041 Uiso 1 1 calc GR . . . .
H3B H 0.839554 0.656470 0.042380 0.041 Uiso 1 1 calc GR . . . .
H3C H 0.949348 0.615879 0.198529 0.041 Uiso 1 1 calc GR . . . .
C4 C 0.72378(18) 0.60691(9) 0.41900(16) 0.0296(3) Uani 1 1 d . . . . .
H4A H 0.742058 0.665348 0.470170 0.044 Uiso 1 1 calc GR . . . .
H4B H 0.819653 0.569085 0.449250 0.044 Uiso 1 1 calc GR . . . .
H4C H 0.625458 0.579850 0.458362 0.044 Uiso 1 1 calc GR . . . .
C5 C 0.77444(14) 0.41819(7) 0.21503(14) 0.0187(2) Uani 1 1 d . . . . .
C6 C 0.95624(15) 0.44514(8) 0.23164(16) 0.0242(3) Uani 1 1 d . . . . .
H6A H 0.986683 0.466103 0.124276 0.036 Uiso 1 1 calc GR . . . .
H6B H 1.024421 0.393908 0.267488 0.036 Uiso 1 1 calc GR . . . .
H6C H 0.974042 0.492657 0.313793 0.036 Uiso 1 1 calc GR . . . .
C7 C 0.75860(16) 0.33777(8) 0.09891(16) 0.0245(3) Uani 1 1 d . . . . .
H7A H 0.646890 0.313491 0.096130 0.037 Uiso 1 1 calc GR . . . .
H7B H 0.838557 0.292406 0.139403 0.037 Uiso 1 1 calc GR . . . .
H7C H 0.780249 0.356017 -0.012998 0.037 Uiso 1 1 calc GR . . . .
C8 C 0.72269(17) 0.38757(9) 0.38356(16) 0.0264(3) Uani 1 1 d . . . . .
H8A H 0.739434 0.435998 0.463930 0.040 Uiso 1 1 calc GR . . . .
H8B H 0.789599 0.336477 0.422849 0.040 Uiso 1 1 calc GR . . . .
H8C H 0.606070 0.370719 0.371223 0.040 Uiso 1 1 calc GR . . . .
B1 B 0.39515(16) 0.47792(9) 0.12250(16) 0.0178(2) Uani 1 1 d . . . . .
H1A H 0.3870(17) 0.4052(10) 0.1568(17) 0.023(4) Uiso 1 1 d . . . . .
H1B H 0.3162(19) 0.5232(10) 0.1946(19) 0.028(4) Uiso 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
P1 C1 1.8949(12) . ?
P1 C5 1.8960(12) . ?
P1 B1 1.9991(14) 3_665 ?
P1 B1 1.9972(14) . ?
C1 C2 1.5322(16) . ?
C1 C3 1.5385(18) . ?
C1 C4 1.5272(17) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.5305(16) . ?
C5 C7 1.5339(16) . ?
C5 C8 1.5388(17) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
B1 H1A 1.136(14) . ?
B1 H1B 1.138(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 C5 108.06(5) . . ?
C1 P1 B1 111.95(5) . 3_665 ?
C1 P1 B1 116.03(5) . . ?
C5 P1 B1 117.82(6) . 3_665 ?
C5 P1 B1 112.59(5) . . ?
B1 P1 B1 89.83(6) . 3_665 ?
C2 C1 P1 108.51(8) . . ?
C2 C1 C3 106.86(10) . . ?
C3 C1 P1 111.12(8) . . ?
C4 C1 P1 112.01(8) . . ?
C4 C1 C2 107.30(10) . . ?
C4 C1 C3 110.80(10) . . ?
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 . . ?
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 . . ?
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 . . ?
C6 C5 P1 112.83(8) . . ?
C6 C5 C7 106.75(10) . . ?
C6 C5 C8 110.33(10) . . ?
C7 C5 P1 108.85(8) . . ?
C7 C5 C8 107.02(10) . . ?
C8 C5 P1 110.80(8) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
P1 B1 P1 90.17(6) . 3_665 ?
P1 B1 H1A 107.9(7) . . ?
P1 B1 H1A 109.5(7) 3_665 . ?
P1 B1 H1B 116.9(8) . . ?
P1 B1 H1B 116.0(8) 3_665 . ?
H1A B1 H1B 113.9(10) . . ?

_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_4a
_database_code_depnum_ccdc_archive 'CCDC 2192415'
loop_
_audit_author_name
_audit_author_address
'Jaroslaw Chojnacki'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2022-09-13 deposited with the CCDC.	2023-02-20 downloaded from the CCDC.
;
_audit_creation_date             2022-07-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H56 B3 P3'
_chemical_formula_sum            'C26 H56 B3 P3'
_chemical_formula_weight         494.04
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   19.778(4)
_cell_length_b                   8.6662(10)
_cell_length_c                   20.415(4)
_cell_angle_alpha                90
_cell_angle_beta                 118.914(13)
_cell_angle_gamma                90
_cell_volume                     3062.9(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1823
_cell_measurement_temperature    120
_cell_measurement_theta_max      64.06
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.809
_exptl_absorpt_coefficient_mu    1.846
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.071
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1951
_diffrn_reflns_av_unetI/netI     0.2816
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10114
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        59.990
_diffrn_reflns_theta_max         59.990
_diffrn_reflns_theta_min         4.334
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'GeniX Cu, 0.05 x 0.05 mm2 microfocus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1784
_reflns_number_total             4509
_reflns_special_details          'Friedel pairs have been merged'
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.34.0.0 (STOE, 2019)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction        
'X-Area Integrate 1.77.0.0 (STOE, 2019) X-Area X-Red32 1.65.0.0 (STOE, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         4509
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2738
_refine_ls_R_factor_gt           0.1179
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1409P)²+10.1823P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2506
_refine_ls_wR_factor_ref         0.3517
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26)
2.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,
 H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C),
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   mixed
_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
P1 P 0.64839(17) 0.5705(4) 0.41281(17) 0.0299(8) Uani 1 1 d . . . . .
P2 P 0.74934(17) 0.5763(4) 0.31718(17) 0.0302(8) Uani 1 1 d . . . . .
P3 P 0.83366(17) 0.6778(4) 0.49825(17) 0.0285(8) Uani 1 1 d . . . . .
C1 C 0.5562(7) 0.6812(13) 0.3872(7) 0.035(3) Uani 1 1 d . . . . .
C2 C 0.5499(7) 0.8179(14) 0.3360(8) 0.044(3) Uani 1 1 d . . . . .
H2A H 0.598730 0.875015 0.358360 0.066 Uiso 1 1 calc GR . . . .
H2B H 0.508057 0.886604 0.330326 0.066 Uiso 1 1 calc GR . . . .
H2C H 0.538882 0.778658 0.286784 0.066 Uiso 1 1 calc GR . . . .
C3 C 0.5538(7) 0.7537(16) 0.4552(7) 0.043(3) Uani 1 1 d . . . . .
H3A H 0.557448 0.672005 0.489976 0.064 Uiso 1 1 calc GR . . . .
H3B H 0.505203 0.810035 0.438140 0.064 Uiso 1 1 calc GR . . . .
H3C H 0.597334 0.825049 0.480727 0.064 Uiso 1 1 calc GR . . . .
C4 C 0.4840(7) 0.5816(15) 0.3426(8) 0.046(3) Uani 1 1 d . . . . .
H4A H 0.487633 0.529326 0.301897 0.069 Uiso 1 1 calc GR . . . .
H4B H 0.437931 0.647441 0.321680 0.069 Uiso 1 1 calc GR . . . .
H4C H 0.480193 0.504538 0.375835 0.069 Uiso 1 1 calc GR . . . .
C5 C 0.6453(7) 0.3790(13) 0.4561(7) 0.036(3) Uani 1 1 d . . . . .
C6 C 0.6290(8) 0.3986(16) 0.5226(8) 0.054(4) Uani 1 1 d . . . . .
H6A H 0.665150 0.473955 0.557988 0.080 Uiso 1 1 calc GR . . . .
H6B H 0.635599 0.299196 0.547825 0.080 Uiso 1 1 calc GR . . . .
H6C H 0.575934 0.435163 0.503956 0.080 Uiso 1 1 calc GR . . . .
C7 C 0.5871(7) 0.2603(14) 0.4023(7) 0.043(3) Uani 1 1 d . . . . .
H7A H 0.535378 0.306348 0.377180 0.064 Uiso 1 1 calc GR . . . .
H7B H 0.586719 0.169347 0.430677 0.064 Uiso 1 1 calc GR . . . .
H7C H 0.602050 0.229734 0.364928 0.064 Uiso 1 1 calc GR . . . .
C8 C 0.7259(7) 0.3057(15) 0.4874(9) 0.053(4) Uani 1 1 d . . . . .
H8A H 0.738333 0.291653 0.446755 0.080 Uiso 1 1 calc GR . . . .
H8B H 0.726306 0.205240 0.509643 0.080 Uiso 1 1 calc GR . . . .
H8C H 0.764426 0.373417 0.525689 0.080 Uiso 1 1 calc GR . . . .
C9 C 0.7249(6) 0.7463(13) 0.2518(7) 0.029(3) Uiso 1 1 d . . . . .
C10 C 0.6997(8) 0.8755(14) 0.2862(8) 0.048(4) Uani 1 1 d . . . . .
H10A H 0.649460 0.849486 0.281909 0.071 Uiso 1 1 calc GR . . . .
H10B H 0.695272 0.972258 0.259555 0.071 Uiso 1 1 calc GR . . . .
H10C H 0.738011 0.887525 0.339050 0.071 Uiso 1 1 calc GR . . . .
C11 C 0.6554(9) 0.7132(17) 0.1729(8) 0.067(5) Uani 1 1 d . . . . .
H11A H 0.671662 0.642033 0.145848 0.101 Uiso 1 1 calc GR . . . .
H11B H 0.637705 0.810118 0.144932 0.101 Uiso 1 1 calc GR . . . .
H11C H 0.613233 0.666759 0.178312 0.101 Uiso 1 1 calc GR . . . .
C12 C 0.7920(9) 0.8104(18) 0.2427(10) 0.072(5) Uani 1 1 d . . . . .
H12A H 0.834192 0.840841 0.291805 0.109 Uiso 1 1 calc GR . . . .
H12B H 0.774462 0.900513 0.209627 0.109 Uiso 1 1 calc GR . . . .
H12C H 0.810444 0.730904 0.221004 0.109 Uiso 1 1 calc GR . . . .
C13 C 0.7761(7) 0.4009(15) 0.2799(7) 0.039(3) Uani 1 1 d . . . . .
C14 C 0.8466(7) 0.4372(15) 0.2692(8) 0.046(3) Uani 1 1 d . . . . .
H14A H 0.833260 0.519635 0.232067 0.068 Uiso 1 1 calc GR . . . .
H14B H 0.861445 0.344422 0.251718 0.068 Uiso 1 1 calc GR . . . .
H14C H 0.889943 0.470624 0.316940 0.068 Uiso 1 1 calc GR . . . .
C15 C 0.7082(8) 0.3448(16) 0.2050(8) 0.057(4) Uani 1 1 d . . . . .
H15A H 0.661722 0.334234 0.210177 0.085 Uiso 1 1 calc GR . . . .
H15B H 0.721272 0.244712 0.191695 0.085 Uiso 1 1 calc GR . . . .
H15C H 0.698735 0.420021 0.165598 0.085 Uiso 1 1 calc GR . . . .
C16 C 0.7967(8) 0.2704(13) 0.3346(8) 0.044(4) Uani 1 1 d . . . . .
H16A H 0.843141 0.297397 0.381271 0.066 Uiso 1 1 calc GR . . . .
H16B H 0.806566 0.177174 0.313363 0.066 Uiso 1 1 calc GR . . . .
H16C H 0.753836 0.251417 0.344809 0.066 Uiso 1 1 calc GR . . . .
C17 C 0.8888(7) 0.8624(13) 0.5419(7) 0.035(3) Uani 1 1 d . . . . .
C18 C 0.8784(7) 0.9145(14) 0.6067(6) 0.035(3) Uani 1 1 d . . . . .
H18A H 0.823511 0.933657 0.589373 0.052 Uiso 1 1 calc GR . . . .
H18B H 0.907734 1.009716 0.627622 0.052 Uiso 1 1 calc GR . . . .
H18C H 0.897190 0.834107 0.645221 0.052 Uiso 1 1 calc GR . . . .
C19 C 0.8583(7) 0.9919(13) 0.4822(6) 0.032(3) Uani 1 1 d . . . . .
H19A H 0.874418 0.971225 0.444592 0.048 Uiso 1 1 calc GR . . . .
H19B H 0.879280 1.091367 0.506257 0.048 Uiso 1 1 calc GR . . . .
H19C H 0.801731 0.994931 0.457918 0.048 Uiso 1 1 calc GR . . . .
C20 C 0.9743(6) 0.8347(14) 0.5653(7) 0.036(3) Uani 1 1 d . . . . .
H20A H 0.997324 0.766415 0.608950 0.054 Uiso 1 1 calc GR . . . .
H20B H 1.001886 0.933514 0.577945 0.054 Uiso 1 1 calc GR . . . .
H20C H 0.978287 0.786625 0.523806 0.054 Uiso 1 1 calc GR . . . .
C21 C 0.8880(6) 0.5359(13) 0.5728(6) 0.028(3) Uani 1 1 d . . . . .
C22 C 0.9407(6) 0.4317(13) 0.5706(6) 0.028(3) Uani 1 1 d . . . . .
H22 H 0.949010 0.433809 0.528507 0.034 Uiso 1 1 calc R . . . .
C23 C 0.9817(7) 0.3250(14) 0.6270(7) 0.036(3) Uani 1 1 d . . . . .
H23 H 1.017800 0.256928 0.624032 0.043 Uiso 1 1 calc R . . . .
C24 C 0.9681(7) 0.3209(14) 0.6884(7) 0.043(3) Uani 1 1 d . . . . .
H24 H 0.993793 0.246512 0.726776 0.051 Uiso 1 1 calc R . . . .
C25 C 0.9183(7) 0.4228(14) 0.6935(6) 0.032(3) Uani 1 1 d . . . . .
H25 H 0.911069 0.421181 0.736255 0.039 Uiso 1 1 calc R . . . .
C26 C 0.8776(7) 0.5299(14) 0.6363(7) 0.040(3) Uani 1 1 d . . . . .
H26 H 0.842638 0.599175 0.640404 0.048 Uiso 1 1 calc R . . . .
B1 B 0.7300(10) 0.702(2) 0.4878(10) 0.049(4) Uani 1 1 d . . . . .
H1A H 0.714(6) 0.804(13) 0.464(7) 0.04(4) Uiso 1 1 d . . . . .
H1B H 0.725(6) 0.704(12) 0.538(7) 0.04(3) Uiso 1 1 d . . . . .
B2 B 0.6566(9) 0.5163(18) 0.3235(9) 0.037(4) Uani 1 1 d . . . . .
H2D H 0.611(6) 0.555(12) 0.275(6) 0.03(3) Uiso 1 1 d . . . . .
H2E H 0.647(6) 0.386(12) 0.322(6) 0.03(3) Uiso 1 1 d . . . . .
B3 B 0.8442(9) 0.6324(18) 0.4098(9) 0.040(4) Uani 1 1 d . . . . .
H3D H 0.901(6) 0.549(12) 0.429(6) 0.04(3) Uiso 1 1 d . . . . .
H3E H 0.872(7) 0.725(15) 0.379(8) 0.07(4) Uiso 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
P1 C1 1.897(12) . ?
P1 C5 1.895(12) . ?
P1 B1 1.964(19) . ?
P1 B2 1.965(15) . ?
P2 C9 1.888(12) . ?
P2 C13 1.886(13) . ?
P2 B2 1.970(15) . ?
P2 B3 1.975(16) . ?
P3 C17 1.898(12) . ?
P3 C21 1.845(12) . ?
P3 B1 1.967(17) . ?
P3 B3 1.956(16) . ?
C1 C2 1.544(17) . ?
C1 C3 1.546(16) . ?
C1 C4 1.535(16) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.548(17) . ?
C5 C7 1.538(17) . ?
C5 C8 1.540(16) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.528(16) . ?
C9 C11 1.557(17) . ?
C9 C12 1.530(16) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.546(15) . ?
C13 C15 1.547(17) . ?
C13 C16 1.500(16) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.503(16) . ?
C17 C19 1.548(16) . ?
C17 C20 1.538(16) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.396(15) . ?
C21 C26 1.408(16) . ?
C22 H22 0.9500 . ?
C22 C23 1.391(16) . ?
C23 H23 0.9500 . ?
C23 C24 1.405(18) . ?
C24 H24 0.9500 . ?
C24 C25 1.364(16) . ?
C25 H25 0.9500 . ?
C25 C26 1.401(16) . ?
C26 H26 0.9500 . ?
B1 H1A 0.98(11) . ?
B1 H1B 1.07(12) . ?
B2 H2D 1.02(11) . ?
B2 H2E 1.15(10) . ?
B3 H3D 1.22(10) . ?
B3 H3E 1.30(14) . ?

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 B1 103.8(6) . . ?
C1 P1 B2 111.4(6) . . ?
C5 P1 C1 109.1(5) . . ?
C5 P1 B1 110.2(7) . . ?
C5 P1 B2 105.1(6) . . ?
B1 P1 B2 117.2(7) . . ?
C9 P2 B2 108.9(6) . . ?
C9 P2 B3 106.5(6) . . ?
C13 P2 C9 111.7(5) . . ?
C13 P2 B2 105.4(6) . . ?
C13 P2 B3 105.2(6) . . ?
B2 P2 B3 119.1(6) . . ?
C17 P3 B1 107.0(7) . . ?
C17 P3 B3 108.0(6) . . ?
C21 P3 C17 101.6(5) . . ?
C21 P3 B1 108.8(6) . . ?
C21 P3 B3 110.4(6) . . ?
B3 P3 B1 119.5(7) . . ?
C2 C1 P1 109.1(8) . . ?
C2 C1 C3 105.6(10) . . ?
C3 C1 P1 113.6(9) . . ?
C4 C1 P1 112.0(8) . . ?
C4 C1 C2 106.4(10) . . ?
C4 C1 C3 109.7(10) . . ?
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 . . ?
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 . . ?
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 . . ?
C6 C5 P1 112.3(9) . . ?
C7 C5 P1 115.8(9) . . ?
C7 C5 C6 107.3(10) . . ?
C7 C5 C8 106.7(10) . . ?
C8 C5 P1 107.1(8) . . ?
C8 C5 C6 107.1(11) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 P2 106.0(8) . . ?
C10 C9 C11 106.8(10) . . ?
C10 C9 C12 106.6(11) . . ?
C11 C9 P2 112.6(9) . . ?
C12 C9 P2 115.4(9) . . ?
C12 C9 C11 109.0(12) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 P2 110.0(9) . . ?
C14 C13 C15 109.5(11) . . ?
C15 C13 P2 111.9(9) . . ?
C16 C13 P2 109.6(8) . . ?
C16 C13 C14 108.7(10) . . ?
C16 C13 C15 107.0(11) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 P3 112.0(8) . . ?
C18 C17 C19 107.9(10) . . ?
C18 C17 C20 111.8(10) . . ?
C19 C17 P3 108.9(8) . . ?
C20 C17 P3 108.1(8) . . ?
C20 C17 C19 108.0(10) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 P3 123.4(9) . . ?
C22 C21 C26 116.7(11) . . ?
C26 C21 P3 119.9(9) . . ?
C21 C22 H22 118.4 . . ?
C23 C22 C21 123.3(11) . . ?
C23 C22 H22 118.4 . . ?
C22 C23 H23 121.0 . . ?
C22 C23 C24 117.9(12) . . ?
C24 C23 H23 121.0 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.6(12) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.7(11) . . ?
C26 C25 H25 119.7 . . ?
C21 C26 H26 119.6 . . ?
C25 C26 C21 120.8(11) . . ?
C25 C26 H26 119.6 . . ?
P1 B1 P3 116.3(9) . . ?
P1 B1 H1A 101(7) . . ?
P1 B1 H1B 109(6) . . ?
P3 B1 H1A 102(7) . . ?
P3 B1 H1B 118(6) . . ?
H1A B1 H1B 108(9) . . ?
P1 B2 P2 119.7(8) . . ?
P1 B2 H2D 113(6) . . ?
P1 B2 H2E 100(6) . . ?
P2 B2 H2D 105(6) . . ?
P2 B2 H2E 114(5) . . ?
H2D B2 H2E 104(8) . . ?
P2 B3 H3D 118(5) . . ?
P2 B3 H3E 97(6) . . ?
P3 B3 P2 117.2(8) . . ?
P3 B3 H3D 108(5) . . ?
P3 B3 H3E 125(6) . . ?
H3D B3 H3E 89(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'


_vrf_RINTA01_4a                  
;
PROBLEM: The value of Rint is greater than 0.18  Rint given 0.195
RESPONSE: This warning is a consequence of very small
sizes of specimens available. To get better data we swiched to a copper
radiation which at least enabled us to solve the structure.
;
_vrf_THETM01_4a                  
;
PROBLEM:  The value of sine(theta_max)/wavelength is less than 0.575
 Calculated sin(theta_max)/wavelength = 0.5616
RESPONSE: 
Full data completeness is hardly achivable on IPDS 2T with the Cu lamp. 
Moreover, for such a week data it makes little profit to collect more 
distant reflections, which are just background noise.  
;
_vrf_PLAT201_4a                  
;
PROBLEM:  Isotropic non-H Atoms in Main Residue(s) ....... 1 Report
 C9 
RESPONSE: If C9 is refined in anisotropic model it gives A-level alert
about oblate ADP.  
;
# 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_4b
_database_code_depnum_ccdc_archive 'CCDC 2192416'
loop_
_audit_author_name
_audit_author_address
'Jaroslaw Chojnacki'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2022-09-13 deposited with the CCDC.	2023-02-20 downloaded from the CCDC.
;
_audit_creation_date             2022-07-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H25 B2 P S'
_chemical_formula_sum            'C12 H25 B2 P S'
_chemical_formula_weight         253.97
_chemical_absolute_configuration ad
_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'
B B 0.0013 0.0007 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.7997(13)
_cell_length_b                   10.8175(17)
_cell_length_c                   18.377(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1550.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3301
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.27
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.966
_exptl_absorpt_coefficient_mu    0.286
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.088
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0875
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23835
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.247
_diffrn_reflns_theta_min         2.837
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_reflns_Friedel_coverage         0.746
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                3612
_reflns_number_total             4207
_reflns_special_details          'Friedel pairs have not been merged'
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction        
'X-Area Integrate 1.72.0.0 (STOE, 2018) X-Area X-Red32 1.63.4.0 (STOE, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 
;
 Flack x determined using 1429 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.08(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         4207
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0529
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0982P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1426
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10)
2.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   mixed
_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
S1 S 0.87999(10) 0.83087(7) 0.34036(5) 0.0246(2) Uani 1 1 d . . . . .
P1 P 0.71147(10) 0.56937(7) 0.33823(5) 0.0217(2) Uani 1 1 d . . . . .
C1 C 0.4911(4) 0.5030(3) 0.3394(2) 0.0263(6) Uani 1 1 d . . . . .
C2 C 0.3848(5) 0.5710(4) 0.2818(2) 0.0346(8) Uani 1 1 d . . . . .
H2A H 0.379553 0.659132 0.293819 0.052 Uiso 1 1 calc GR . . . .
H2B H 0.268431 0.536763 0.280758 0.052 Uiso 1 1 calc GR . . . .
H2C H 0.438288 0.560423 0.233935 0.052 Uiso 1 1 calc GR . . . .
C3 C 0.4091(5) 0.5189(3) 0.41448(18) 0.0291(7) Uani 1 1 d . . . . .
H3A H 0.477094 0.474255 0.450818 0.044 Uiso 1 1 calc GR . . . .
H3B H 0.292220 0.485729 0.413655 0.044 Uiso 1 1 calc GR . . . .
H3C H 0.405590 0.606914 0.427057 0.044 Uiso 1 1 calc GR . . . .
C4 C 0.4990(6) 0.3654(3) 0.3200(2) 0.0354(9) Uani 1 1 d . . . . .
H4A H 0.548879 0.355545 0.271429 0.053 Uiso 1 1 calc GR . . . .
H4B H 0.382965 0.330671 0.320525 0.053 Uiso 1 1 calc GR . . . .
H4C H 0.570213 0.322005 0.355761 0.053 Uiso 1 1 calc GR . . . .
C5 C 0.8372(4) 0.4711(3) 0.39935(19) 0.0250(7) Uani 1 1 d . . . . .
C6 C 0.9370(5) 0.3761(3) 0.3708(2) 0.0280(7) Uani 1 1 d . . . . .
H6 H 0.941016 0.364238 0.319597 0.034 Uiso 1 1 calc R . . . .
C7 C 1.0309(5) 0.2984(3) 0.4160(2) 0.0318(8) Uani 1 1 d . . . . .
H7 H 1.097469 0.233344 0.395721 0.038 Uiso 1 1 calc R . . . .
C8 C 1.0271(5) 0.3162(4) 0.4909(2) 0.0353(8) Uani 1 1 d . . . . .
H8 H 1.092551 0.264184 0.521914 0.042 Uiso 1 1 calc R . . . .
C9 C 0.9282(5) 0.4093(4) 0.5201(2) 0.0366(8) Uani 1 1 d . . . . .
H9 H 0.924764 0.420637 0.571381 0.044 Uiso 1 1 calc R . . . .
C10 C 0.8338(5) 0.4867(3) 0.47526(18) 0.0302(8) Uani 1 1 d . . . . .
H10 H 0.766284 0.550726 0.495994 0.036 Uiso 1 1 calc R . . . .
C11 C 1.0627(5) 0.7710(4) 0.3874(2) 0.0345(8) Uani 1 1 d . . . . .
H11A H 1.160706 0.826211 0.379875 0.052 Uiso 1 1 calc GR . . . .
H11B H 1.090196 0.688624 0.368534 0.052 Uiso 1 1 calc GR . . . .
H11C H 1.037193 0.765402 0.439492 0.052 Uiso 1 1 calc GR . . . .
C12 C 0.8519(6) 0.9747(3) 0.38724(19) 0.0325(8) Uani 1 1 d . . . . .
H12A H 0.836417 0.958919 0.439334 0.049 Uiso 1 1 calc GR . . . .
H12B H 0.750615 1.017247 0.368070 0.049 Uiso 1 1 calc GR . . . .
H12C H 0.953459 1.026640 0.379947 0.049 Uiso 1 1 calc GR . . . .
B1 B 0.6929(5) 0.7349(4) 0.3791(2) 0.0260(8) Uani 1 1 d . . . . .
H1A H 0.707(6) 0.741(5) 0.440(3) 0.048(13) Uiso 1 1 d . . . . .
H1B H 0.568(5) 0.782(3) 0.358(2) 0.017(9) Uiso 1 1 d . . . . .
B2 B 0.8104(5) 0.5652(4) 0.2411(2) 0.0279(8) Uani 1 1 d . . . . .
H2D H 0.739(6) 0.634(4) 0.209(2) 0.035(12) Uiso 1 1 d . . . . .
H2E H 0.946(5) 0.592(4) 0.249(2) 0.033(11) Uiso 1 1 d . . . . .
H2F H 0.787(6) 0.467(4) 0.225(3) 0.044(13) Uiso 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
S1 C11 1.788(4) . ?
S1 C12 1.792(4) . ?
S1 B1 1.927(4) . ?
P1 C1 1.863(3) . ?
P1 C5 1.831(4) . ?
P1 B1 1.947(4) . ?
P1 B2 1.944(4) . ?
C1 C2 1.532(5) . ?
C1 C3 1.531(5) . ?
C1 C4 1.532(5) . ?
C5 C6 1.392(5) . ?
C5 C10 1.405(5) . ?
C6 C7 1.390(5) . ?
C7 C8 1.391(6) . ?
C8 C9 1.377(6) . ?
C9 C10 1.387(5) . ?

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
C11 S1 C12 100.3(2) . . ?
C11 S1 B1 103.30(18) . . ?
C12 S1 B1 101.39(18) . . ?
C1 P1 B1 106.34(16) . . ?
C1 P1 B2 111.56(18) . . ?
C5 P1 C1 105.30(16) . . ?
C5 P1 B1 109.71(17) . . ?
C5 P1 B2 109.68(17) . . ?
B2 P1 B1 113.86(17) . . ?
C2 C1 P1 107.9(2) . . ?
C3 C1 P1 110.6(2) . . ?
C3 C1 C2 110.1(3) . . ?
C3 C1 C4 109.6(3) . . ?
C4 C1 P1 109.5(3) . . ?
C4 C1 C2 109.1(3) . . ?
C6 C5 P1 119.8(3) . . ?
C6 C5 C10 118.3(3) . . ?
C10 C5 P1 121.9(3) . . ?
C7 C6 C5 121.1(3) . . ?
C6 C7 C8 119.7(4) . . ?
C9 C8 C7 120.0(4) . . ?
C8 C9 C10 120.4(4) . . ?
C9 C10 C5 120.5(3) . . ?
S1 B1 P1 107.25(19) . . ?

_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_6a
_database_code_depnum_ccdc_archive 'CCDC 2192418'
loop_
_audit_author_name
_audit_author_address
'Jaroslaw Chojnacki'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2022-09-13 deposited with the CCDC.	2023-02-20 downloaded from the CCDC.
;
_audit_creation_date             2022-07-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H39 B2 Br P2'
_chemical_formula_sum            'C16 H39 B2 Br P2'
_chemical_formula_weight         394.94
_chemical_absolute_configuration ad
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.5887(9)
_cell_length_b                   13.8357(16)
_cell_length_c                   9.1332(11)
_cell_angle_alpha                90
_cell_angle_beta                 98.207(9)
_cell_angle_gamma                90
_cell_volume                     1074.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6322
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.97
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.913
_shelx_estimated_absorpt_T_min   0.850
_exptl_absorpt_coefficient_mu    2.056
_exptl_absorpt_correction_T_max  0.8896
_exptl_absorpt_correction_T_min  0.8480
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
'STOE X-Red32, absorption correction by Gaussian integration, analogous to P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal Structure Analysis", published in F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard, Copenhagen (1970), 255 - 270'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.082
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.045
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12967
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.222
_diffrn_reflns_theta_min         2.253
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_reflns_Friedel_coverage         0.899
_reflns_Friedel_fraction_full    0.968
_reflns_Friedel_fraction_max     0.964
_reflns_number_gt                5036
_reflns_number_total             5715
_reflns_special_details          'Friedel pairs have not been merged'
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.34.0.0 (STOE, 2019)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction        
'X-Area Integrate 1.77.0.0 (STOE, 2019) X-Area X-Red32 1.65.0.0 (STOE, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.512(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         5715
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0343
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0451P)²+0.2591P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0790
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.488(9)
 0.512(9)
2. Fixed Uiso
 At 1.2 times of:
  All B(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 B1(H1)
3.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,
 H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   mixed
_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
Br1 Br 0.40410(4) 0.36489(3) 0.55874(4) 0.02389(10) Uani 1 1 d . . . . .
P1 P 0.25892(11) 0.31020(7) 0.88999(10) 0.01960(19) Uani 1 1 d . . . . .
P2 P 0.14508(11) 0.18498(6) 0.64793(10) 0.01687(18) Uani 1 1 d . . . . .
C1 C 0.1459(5) 0.4126(3) 0.9646(4) 0.0291(9) Uani 1 1 d . . . . .
C2 C 0.1969(6) 0.5103(4) 0.9058(6) 0.0400(11) Uani 1 1 d . . . . .
H2A H 0.301626 0.527352 0.956654 0.060 Uiso 1 1 calc GR . . . .
H2B H 0.121469 0.560466 0.924159 0.060 Uiso 1 1 calc GR . . . .
H2C H 0.200171 0.505276 0.799273 0.060 Uiso 1 1 calc GR . . . .
C3 C 0.1680(8) 0.4148(5) 1.1351(6) 0.0548(15) Uani 1 1 d . . . . .
H3A H 0.140029 0.351716 1.172471 0.082 Uiso 1 1 calc GR . . . .
H3B H 0.099886 0.464720 1.168215 0.082 Uiso 1 1 calc GR . . . .
H3C H 0.277999 0.429494 1.172838 0.082 Uiso 1 1 calc GR . . . .
C4 C -0.0284(5) 0.4001(4) 0.9093(6) 0.0418(12) Uani 1 1 d . . . . .
H4A H -0.045452 0.400581 0.800881 0.063 Uiso 1 1 calc GR . . . .
H4B H -0.087400 0.453290 0.946254 0.063 Uiso 1 1 calc GR . . . .
H4C H -0.064743 0.338498 0.945040 0.063 Uiso 1 1 calc GR . . . .
C5 C 0.4635(5) 0.3055(4) 0.9984(4) 0.0299(9) Uani 1 1 d . . . . .
C6 C 0.5412(6) 0.4043(4) 1.0100(7) 0.0481(14) Uani 1 1 d . . . . .
H6A H 0.535066 0.432793 0.911134 0.072 Uiso 1 1 calc GR . . . .
H6B H 0.651699 0.397513 1.053526 0.072 Uiso 1 1 calc GR . . . .
H6C H 0.486857 0.446234 1.072814 0.072 Uiso 1 1 calc GR . . . .
C7 C 0.4569(6) 0.2603(5) 1.1521(6) 0.0514(15) Uani 1 1 d . . . . .
H7A H 0.401206 0.304063 1.211113 0.077 Uiso 1 1 calc GR . . . .
H7B H 0.564149 0.249736 1.202508 0.077 Uiso 1 1 calc GR . . . .
H7C H 0.401234 0.198325 1.140088 0.077 Uiso 1 1 calc GR . . . .
C8 C 0.5650(5) 0.2388(4) 0.9191(5) 0.0344(10) Uani 1 1 d . . . . .
H8A H 0.521518 0.173260 0.915968 0.052 Uiso 1 1 calc GR . . . .
H8B H 0.672499 0.238141 0.972218 0.052 Uiso 1 1 calc GR . . . .
H8C H 0.566289 0.262176 0.817944 0.052 Uiso 1 1 calc GR . . . .
C9 C -0.0569(5) 0.1909(3) 0.5343(4) 0.0238(7) Uani 1 1 d . . . . .
C10 C -0.1647(5) 0.2509(4) 0.6174(5) 0.0302(9) Uani 1 1 d . . . . .
H10A H -0.163740 0.224369 0.717012 0.045 Uiso 1 1 calc GR . . . .
H10B H -0.272069 0.248976 0.564097 0.045 Uiso 1 1 calc GR . . . .
H10C H -0.127455 0.317910 0.624507 0.045 Uiso 1 1 calc GR . . . .
C11 C -0.0475(5) 0.2402(3) 0.3854(5) 0.0279(8) Uani 1 1 d . . . . .
H11A H 0.006213 0.302527 0.402538 0.042 Uiso 1 1 calc GR . . . .
H11B H -0.153986 0.250634 0.333176 0.042 Uiso 1 1 calc GR . . . .
H11C H 0.011321 0.198947 0.325386 0.042 Uiso 1 1 calc GR . . . .
C12 C -0.1344(5) 0.0908(3) 0.5104(6) 0.0350(10) Uani 1 1 d . . . . .
H12A H -0.072032 0.050154 0.452784 0.052 Uiso 1 1 calc GR . . . .
H12B H -0.241030 0.097985 0.456754 0.052 Uiso 1 1 calc GR . . . .
H12C H -0.139594 0.060358 0.606532 0.052 Uiso 1 1 calc GR . . . .
C13 C 0.2616(5) 0.0852(3) 0.5737(5) 0.0232(8) Uani 1 1 d . . . . .
C14 C 0.2515(6) 0.0882(3) 0.4054(5) 0.0335(10) Uani 1 1 d . . . . .
H14A H 0.142701 0.076211 0.360213 0.050 Uiso 1 1 calc GR . . . .
H14B H 0.320193 0.038324 0.373210 0.050 Uiso 1 1 calc GR . . . .
H14C H 0.285014 0.151874 0.374902 0.050 Uiso 1 1 calc GR . . . .
C15 C 0.2079(5) -0.0136(3) 0.6234(5) 0.0315(9) Uani 1 1 d . . . . .
H15A H 0.213463 -0.014291 0.731353 0.047 Uiso 1 1 calc GR . . . .
H15B H 0.276674 -0.064078 0.593030 0.047 Uiso 1 1 calc GR . . . .
H15C H 0.099359 -0.025626 0.577729 0.047 Uiso 1 1 calc GR . . . .
C16 C 0.4350(5) 0.0969(3) 0.6397(6) 0.0314(10) Uani 1 1 d . . . . .
H16A H 0.473040 0.160107 0.611928 0.047 Uiso 1 1 calc GR . . . .
H16B H 0.497207 0.045750 0.601536 0.047 Uiso 1 1 calc GR . . . .
H16C H 0.445476 0.092164 0.747695 0.047 Uiso 1 1 calc GR . . . .
B1 B 0.2323(5) 0.3179(3) 0.6702(4) 0.0169(7) Uani 1 1 d . . . . .
H1 H 0.141160 0.362186 0.641409 0.020 Uiso 1 1 calc R . . . .
B2 B 0.1548(5) 0.1808(4) 0.8677(5) 0.0243(9) Uani 1 1 d . . . . .
H2D H 0.026(6) 0.176(4) 0.911(6) 0.037(14) Uiso 1 1 d . . . . .
H2E H 0.237(6) 0.121(4) 0.933(6) 0.044(15) Uiso 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
Br1 B1 2.016(4) . ?
P1 C1 1.899(4) . ?
P1 C5 1.891(4) . ?
P1 B1 1.990(4) . ?
P1 B2 1.998(5) . ?
P2 C9 1.892(4) . ?
P2 C13 1.886(4) . ?
P2 B1 1.985(4) . ?
P2 B2 1.998(5) . ?
C1 C2 1.541(7) . ?
C1 C3 1.541(6) . ?
C1 C4 1.520(6) . ?
C5 C6 1.517(7) . ?
C5 C7 1.545(7) . ?
C5 C8 1.522(6) . ?
C9 C10 1.524(6) . ?
C9 C11 1.534(6) . ?
C9 C12 1.539(6) . ?
C13 C14 1.528(6) . ?
C13 C15 1.532(6) . ?
C13 C16 1.533(6) . ?

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 B1 109.36(19) . . ?
C1 P1 B2 117.4(2) . . ?
C5 P1 C1 108.8(2) . . ?
C5 P1 B1 119.61(18) . . ?
C5 P1 B2 113.1(2) . . ?
B1 P1 B2 87.69(18) . . ?
C9 P2 B1 108.65(18) . . ?
C9 P2 B2 117.12(19) . . ?
C13 P2 C9 109.03(18) . . ?
C13 P2 B1 120.17(17) . . ?
C13 P2 B2 113.1(2) . . ?
B1 P2 B2 87.85(19) . . ?
C2 C1 P1 110.1(3) . . ?
C3 C1 P1 112.5(4) . . ?
C3 C1 C2 109.5(4) . . ?
C4 C1 P1 109.0(3) . . ?
C4 C1 C2 107.4(4) . . ?
C4 C1 C3 108.2(4) . . ?
C6 C5 P1 111.8(3) . . ?
C6 C5 C7 112.0(4) . . ?
C6 C5 C8 107.6(4) . . ?
C7 C5 P1 109.7(3) . . ?
C8 C5 P1 108.9(3) . . ?
C8 C5 C7 106.5(4) . . ?
C10 C9 P2 108.9(3) . . ?
C10 C9 C11 108.2(3) . . ?
C10 C9 C12 106.3(4) . . ?
C11 C9 P2 110.2(3) . . ?
C11 C9 C12 110.6(4) . . ?
C12 C9 P2 112.5(3) . . ?
C14 C13 P2 112.7(3) . . ?
C14 C13 C15 110.2(4) . . ?
C14 C13 C16 107.8(3) . . ?
C15 C13 P2 110.4(3) . . ?
C15 C13 C16 107.1(3) . . ?
C16 C13 P2 108.5(3) . . ?
P1 B1 Br1 122.7(2) . . ?
P2 B1 Br1 122.7(2) . . ?
P2 B1 P1 92.38(17) . . ?
P2 B2 P1 91.75(19) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.488(9)
2 0.512(9)

####################################################################### 
# 
# 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_5a
_database_code_depnum_ccdc_archive 'CCDC 2192417'
loop_
_audit_author_name
_audit_author_address
'Jaroslaw Chojnacki'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2022-09-13 deposited with the CCDC.	2023-02-20 downloaded from the CCDC.
;
_audit_creation_date             2022-09-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H52 B3 P3'
_chemical_formula_sum            'C28 H52 B3 P3'
_chemical_formula_weight         514.03
_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'
B B 0.0013 0.0007 '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                   12.990(5)
_cell_length_b                   18.828(6)
_cell_length_c                   12.969(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.24(3)
_cell_angle_gamma                90
_cell_volume                     3121(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1527
_cell_measurement_temperature    120
_cell_measurement_theta_max      26.56
_cell_measurement_theta_min      1.99
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.956
_exptl_absorpt_coefficient_mu    0.206
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            42411
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.256
_diffrn_reflns_theta_min         2.313
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6890
_reflns_number_total             8402
_reflns_special_details          'Friedel pairs have been merged'
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.34.0.0 (STOE, 2019)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction        
'X-Area Integrate 1.77.0.0 (STOE, 2019) X-Area X-Red32 1.65.0.0 (STOE, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         8402
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0626
_refine_ls_restrained_S_all      1.122
_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)+(0.1234P)²+0.5148P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1792
_refine_ls_wR_factor_ref         0.1903
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25),
 C26(H26), C27(H27), C28(H28)
2.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,
 H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   mixed
_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
P1 P 0.44709(3) 0.16856(2) 0.63672(4) 0.03016(13) Uani 1 1 d . . . . .
P2 P 0.37612(3) 0.34272(2) 0.72968(4) 0.03118(13) Uani 1 1 d . . . . .
P3 P 0.53874(3) 0.28400(2) 0.55392(3) 0.03026(13) Uani 1 1 d . . . . .
C1 C 0.45279(14) 0.42908(9) 0.74374(16) 0.0366(4) Uani 1 1 d . . . . .
C2 C 0.44567(16) 0.45997(11) 0.63362(18) 0.0441(5) Uani 1 1 d . . . . .
H2A H 0.478959 0.427358 0.590637 0.066 Uiso 1 1 calc GR . . . .
H2B H 0.481471 0.505973 0.637939 0.066 Uiso 1 1 calc GR . . . .
H2C H 0.372013 0.466366 0.601718 0.066 Uiso 1 1 calc GR . . . .
C3 C 0.56882(15) 0.42048(10) 0.79175(16) 0.0383(4) Uani 1 1 d . . . . .
H3A H 0.575264 0.403770 0.864181 0.058 Uiso 1 1 calc GR . . . .
H3B H 0.604351 0.466344 0.790923 0.058 Uiso 1 1 calc GR . . . .
H3C H 0.600998 0.385847 0.750841 0.058 Uiso 1 1 calc GR . . . .
C4 C 0.40367(18) 0.48294(11) 0.8094(2) 0.0512(5) Uani 1 1 d . . . . .
H4A H 0.327652 0.483618 0.786170 0.077 Uiso 1 1 calc GR . . . .
H4B H 0.432187 0.530298 0.800615 0.077 Uiso 1 1 calc GR . . . .
H4C H 0.419800 0.469303 0.883476 0.077 Uiso 1 1 calc GR . . . .
C5 C 0.35682(15) 0.31225(11) 0.86356(15) 0.0375(4) Uani 1 1 d . . . . .
C6 C 0.45670(17) 0.31327(13) 0.94654(15) 0.0449(5) Uani 1 1 d . . . . .
H6A H 0.513835 0.291032 0.918032 0.067 Uiso 1 1 calc GR . . . .
H6B H 0.444852 0.286918 1.008546 0.067 Uiso 1 1 calc GR . . . .
H6C H 0.475321 0.362495 0.966152 0.067 Uiso 1 1 calc GR . . . .
C7 C 0.31905(16) 0.23514(11) 0.85020(16) 0.0406(4) Uani 1 1 d . . . . .
H7A H 0.254183 0.233118 0.798488 0.061 Uiso 1 1 calc GR . . . .
H7B H 0.306132 0.216905 0.917511 0.061 Uiso 1 1 calc GR . . . .
H7C H 0.372695 0.206094 0.826043 0.061 Uiso 1 1 calc GR . . . .
C8 C 0.27074(17) 0.35506(13) 0.90283(18) 0.0480(5) Uani 1 1 d . . . . .
H8A H 0.294870 0.403887 0.918084 0.072 Uiso 1 1 calc GR . . . .
H8B H 0.254864 0.333080 0.966683 0.072 Uiso 1 1 calc GR . . . .
H8C H 0.207582 0.355519 0.848752 0.072 Uiso 1 1 calc GR . . . .
C9 C 0.49420(15) 0.09775(9) 0.73957(16) 0.0371(4) Uani 1 1 d . . . . .
C10 C 0.57365(15) 0.13245(11) 0.82697(16) 0.0411(4) Uani 1 1 d . . . . .
H10A H 0.628973 0.155347 0.796421 0.062 Uiso 1 1 calc GR . . . .
H10B H 0.604479 0.096031 0.877079 0.062 Uiso 1 1 calc GR . . . .
H10C H 0.538183 0.168118 0.863165 0.062 Uiso 1 1 calc GR . . . .
C11 C 0.55065(17) 0.03973(11) 0.68670(19) 0.0454(5) Uani 1 1 d . . . . .
H11A H 0.499808 0.014779 0.634209 0.068 Uiso 1 1 calc GR . . . .
H11B H 0.583803 0.005843 0.739738 0.068 Uiso 1 1 calc GR . . . .
H11C H 0.604189 0.061706 0.652563 0.068 Uiso 1 1 calc GR . . . .
C12 C 0.40866(16) 0.06085(11) 0.78805(18) 0.0450(5) Uani 1 1 d . . . . .
H12A H 0.367932 0.096645 0.818200 0.067 Uiso 1 1 calc GR . . . .
H12B H 0.441148 0.028192 0.843194 0.067 Uiso 1 1 calc GR . . . .
H12C H 0.362337 0.034191 0.733684 0.067 Uiso 1 1 calc GR . . . .
C13 C 0.32025(14) 0.14265(10) 0.55186(15) 0.0355(4) Uani 1 1 d . . . . .
C14 C 0.32919(17) 0.06821(11) 0.50537(19) 0.0469(5) Uani 1 1 d . . . . .
H14A H 0.390317 0.066510 0.470720 0.070 Uiso 1 1 calc GR . . . .
H14B H 0.265901 0.057903 0.454172 0.070 Uiso 1 1 calc GR . . . .
H14C H 0.337047 0.032797 0.561603 0.070 Uiso 1 1 calc GR . . . .
C15 C 0.22687(14) 0.14600(11) 0.60926(16) 0.0384(4) Uani 1 1 d . . . . .
H15A H 0.241051 0.116289 0.672237 0.058 Uiso 1 1 calc GR . . . .
H15B H 0.164009 0.128632 0.562923 0.058 Uiso 1 1 calc GR . . . .
H15C H 0.215850 0.195228 0.629323 0.058 Uiso 1 1 calc GR . . . .
C16 C 0.29970(15) 0.19652(11) 0.46146(15) 0.0401(4) Uani 1 1 d . . . . .
H16A H 0.295727 0.244445 0.489984 0.060 Uiso 1 1 calc GR . . . .
H16B H 0.233465 0.185042 0.415468 0.060 Uiso 1 1 calc GR . . . .
H16C H 0.356811 0.194420 0.421317 0.060 Uiso 1 1 calc GR . . . .
C17 C 0.66409(14) 0.33107(9) 0.57868(14) 0.0323(3) Uani 1 1 d . . . . .
C18 C 0.74666(14) 0.30355(10) 0.65078(15) 0.0370(4) Uani 1 1 d . . . . .
H18 H 0.736208 0.262316 0.689868 0.044 Uiso 1 1 calc R . . . .
C19 C 0.84432(16) 0.33599(11) 0.66600(17) 0.0415(4) Uani 1 1 d . . . . .
H19 H 0.900223 0.316985 0.715554 0.050 Uiso 1 1 calc R . . . .
C20 C 0.86029(16) 0.39607(11) 0.60895(17) 0.0428(4) Uani 1 1 d . . . . .
H20 H 0.927652 0.417272 0.617889 0.051 Uiso 1 1 calc R . . . .
C21 C 0.77855(16) 0.42502(11) 0.53933(17) 0.0420(4) Uani 1 1 d . . . . .
H21 H 0.788989 0.466967 0.501799 0.050 Uiso 1 1 calc R . . . .
C22 C 0.68041(15) 0.39259(10) 0.52408(15) 0.0375(4) Uani 1 1 d . . . . .
H22 H 0.624198 0.412649 0.476019 0.045 Uiso 1 1 calc R . . . .
C23 C 0.47853(14) 0.31750(10) 0.42512(14) 0.0347(4) Uani 1 1 d . . . . .
C24 C 0.52814(16) 0.29711(12) 0.34260(15) 0.0399(4) Uani 1 1 d . . . . .
H24 H 0.587627 0.266936 0.356065 0.048 Uiso 1 1 calc R . . . .
C25 C 0.49144(17) 0.32050(13) 0.24104(16) 0.0456(5) Uani 1 1 d . . . . .
H25 H 0.526362 0.306952 0.185664 0.055 Uiso 1 1 calc R . . . .
C26 C 0.40383(17) 0.36358(12) 0.22089(16) 0.0457(5) Uani 1 1 d . . . . .
H26 H 0.378400 0.379457 0.151508 0.055 Uiso 1 1 calc R . . . .
C27 C 0.35310(16) 0.38363(11) 0.30183(16) 0.0433(4) Uani 1 1 d . . . . .
H27 H 0.292725 0.412950 0.287613 0.052 Uiso 1 1 calc R . . . .
C28 C 0.39043(15) 0.36087(11) 0.40407(15) 0.0382(4) Uani 1 1 d . . . . .
H28 H 0.355722 0.374968 0.459336 0.046 Uiso 1 1 calc R . . . .
B1 B 0.46769(15) 0.27234(10) 0.67767(15) 0.0294(4) Uani 1 1 d . . . . .
H1 H 0.5418(18) 0.2695(12) 0.7370(17) 0.039(6) Uiso 1 1 d . . . . .
B2 B 0.55653(17) 0.18055(11) 0.55194(17) 0.0347(4) Uani 1 1 d . . . . .
H2D H 0.6348(18) 0.1709(12) 0.6057(18) 0.038(6) Uiso 1 1 d . . . . .
H2E H 0.5463(17) 0.1534(12) 0.4714(18) 0.038(6) Uiso 1 1 d . . . . .
B3 B 0.23726(17) 0.35984(12) 0.64588(19) 0.0389(4) Uani 1 1 d . . . . .
H3D H 0.183(2) 0.3144(15) 0.662(2) 0.061(8) Uiso 1 1 d . . . . .
H3E H 0.244(2) 0.3586(16) 0.557(2) 0.066(8) Uiso 1 1 d . . . . .
H3F H 0.213(2) 0.4132(15) 0.674(2) 0.063(8) Uiso 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
P1 C9 1.9080(19) . ?
P1 C13 1.876(2) . ?
P1 B1 2.030(2) . ?
P1 B2 1.959(2) . ?
P2 C1 1.8985(19) . ?
P2 C5 1.887(2) . ?
P2 B1 1.978(2) . ?
P2 B3 1.960(2) . ?
P3 C17 1.8313(19) . ?
P3 C23 1.826(2) . ?
P3 B1 2.001(2) . ?
P3 B2 1.962(2) . ?
C1 C2 1.530(3) . ?
C1 C3 1.534(3) . ?
C1 C4 1.535(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.531(3) . ?
C5 C7 1.532(3) . ?
C5 C8 1.537(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.537(3) . ?
C9 C11 1.543(3) . ?
C9 C12 1.537(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.538(3) . ?
C13 C15 1.533(3) . ?
C13 C16 1.537(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.392(3) . ?
C17 C22 1.393(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.390(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.387(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.378(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.396(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.398(3) . ?
C23 C28 1.393(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.390(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.384(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.387(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.396(3) . ?
C28 H28 0.9500 . ?
B1 H1 1.12(2) . ?
B2 H2D 1.14(2) . ?
B2 H2E 1.15(2) . ?
B3 H3D 1.15(3) . ?
B3 H3E 1.17(3) . ?
B3 H3F 1.13(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
C9 P1 B1 118.60(9) . . ?
C9 P1 B2 107.36(9) . . ?
C13 P1 C9 111.57(9) . . ?
C13 P1 B1 117.71(8) . . ?
C13 P1 B2 110.49(9) . . ?
B2 P1 B1 87.75(8) . . ?
C1 P2 B1 105.64(8) . . ?
C1 P2 B3 109.13(9) . . ?
C5 P2 C1 108.98(9) . . ?
C5 P2 B1 107.25(9) . . ?
C5 P2 B3 107.48(10) . . ?
B3 P2 B1 118.10(9) . . ?
C17 P3 B1 115.79(8) . . ?
C17 P3 B2 112.31(9) . . ?
C23 P3 C17 102.48(9) . . ?
C23 P3 B1 126.01(9) . . ?
C23 P3 B2 111.29(9) . . ?
B2 P3 B1 88.50(8) . . ?
C2 C1 P2 107.00(13) . . ?
C2 C1 C3 108.13(16) . . ?
C2 C1 C4 107.76(17) . . ?
C3 C1 P2 114.18(12) . . ?
C3 C1 C4 108.66(17) . . ?
C4 C1 P2 110.89(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 . . ?
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 . . ?
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 . . ?
C6 C5 P2 114.10(14) . . ?
C6 C5 C7 107.79(17) . . ?
C6 C5 C8 109.63(17) . . ?
C7 C5 P2 106.03(13) . . ?
C7 C5 C8 107.28(16) . . ?
C8 C5 P2 111.65(15) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 P1 107.97(13) . . ?
C10 C9 C11 108.60(16) . . ?
C10 C9 C12 109.27(17) . . ?
C11 C9 P1 107.63(14) . . ?
C12 C9 P1 115.88(13) . . ?
C12 C9 C11 107.29(16) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 P1 110.32(14) . . ?
C15 C13 P1 113.12(13) . . ?
C15 C13 C14 110.44(16) . . ?
C15 C13 C16 107.34(16) . . ?
C16 C13 P1 106.93(12) . . ?
C16 C13 C14 108.49(17) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 P3 119.52(14) . . ?
C18 C17 C22 118.83(17) . . ?
C22 C17 P3 121.60(14) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.44(18) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.12(19) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.08(18) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.86(19) . . ?
C22 C21 H21 120.1 . . ?
C17 C22 C21 120.62(18) . . ?
C17 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 P3 115.14(15) . . ?
C28 C23 P3 125.81(15) . . ?
C28 C23 C24 119.05(17) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.8(2) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.8(2) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.12(19) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.2(2) . . ?
C28 C27 H27 119.9 . . ?
C23 C28 C27 120.05(19) . . ?
C23 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
P1 B1 H1 101.0(12) . . ?
P2 B1 P1 132.44(10) . . ?
P2 B1 P3 126.26(10) . . ?
P2 B1 H1 107.1(12) . . ?
P3 B1 P1 87.36(8) . . ?
P3 B1 H1 95.3(11) . . ?
P1 B2 P3 90.47(9) . . ?
P1 B2 H2D 107.2(12) . . ?
P1 B2 H2E 118.7(11) . . ?
P3 B2 H2D 104.2(11) . . ?
P3 B2 H2E 117.3(11) . . ?
H2D B2 H2E 115.5(16) . . ?
P2 B3 H3D 108.0(13) . . ?
P2 B3 H3E 108.7(14) . . ?
P2 B3 H3F 104.3(14) . . ?
H3D B3 H3E 109(2) . . ?
H3D B3 H3F 112.6(19) . . ?
H3E B3 H3F 114(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2a
_database_code_depnum_ccdc_archive 'CCDC 2192414'
loop_
_audit_author_name
_audit_author_address
'Jaroslaw Chojnacki'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2022-07-25 deposited with the CCDC.	2023-02-20 downloaded from the CCDC.
;
_audit_creation_date             2022-07-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H64 B3 P3'
_chemical_formula_sum            'C28 H64 B3 P3'
_chemical_formula_weight         526.13
_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'
B B 0.0013 0.0007 '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                   11.0382(2)
_cell_length_b                   19.0404(3)
_cell_length_c                   15.9387(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.256(2)
_cell_angle_gamma                90
_cell_volume                     3215.94(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    48461
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.63
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.959
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            45312
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.252
_diffrn_reflns_theta_min         2.275
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6905
_reflns_number_total             8660
_reflns_special_details          'Friedel pairs have been merged'
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.34.0.0 (STOE, 2019)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction        
'X-Area Integrate 1.77.0.0 (STOE, 2019) X-Area X-Red32 1.65.0.0 (STOE, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.166
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         8660
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0388
_refine_ls_restrained_S_all      1.079
_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)+(0.0502P)²+1.1316P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1027
_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:
 C17(H17), C23(H23)
2.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,
 H22B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B),
 C28(H28A,H28B)
2.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,
 H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   mixed
_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
P1 P 0.86447(3) 0.71114(2) 0.41112(2) 0.01619(8) Uani 1 1 d . . . . .
P2 P 0.61066(3) 0.72767(2) 0.41936(2) 0.01767(8) Uani 1 1 d . . . . .
P3 P 0.64912(3) 0.57749(2) 0.29648(2) 0.01762(8) Uani 1 1 d . . . . .
C1 C 0.95110(13) 0.76939(7) 0.34887(9) 0.0218(3) Uani 1 1 d . . . . .
C2 C 0.85877(14) 0.79845(8) 0.26584(10) 0.0267(3) Uani 1 1 d . . . . .
H2A H 0.822864 0.759570 0.226415 0.040 Uiso 1 1 calc GR . . . .
H2B H 0.903485 0.830499 0.236683 0.040 Uiso 1 1 calc GR . . . .
H2C H 0.790817 0.823884 0.281231 0.040 Uiso 1 1 calc GR . . . .
C3 C 1.00842(16) 0.83222(8) 0.40736(11) 0.0324(3) Uani 1 1 d . . . . .
H3A H 0.940778 0.859374 0.420821 0.049 Uiso 1 1 calc GR . . . .
H3B H 1.054307 0.862236 0.376707 0.049 Uiso 1 1 calc GR . . . .
H3C H 1.066655 0.815056 0.461789 0.049 Uiso 1 1 calc GR . . . .
C4 C 1.05826(13) 0.73317(8) 0.32136(10) 0.0275(3) Uani 1 1 d . . . . .
H4A H 1.124420 0.718816 0.373580 0.041 Uiso 1 1 calc GR . . . .
H4B H 1.093620 0.765893 0.286991 0.041 Uiso 1 1 calc GR . . . .
H4C H 1.025137 0.691688 0.285967 0.041 Uiso 1 1 calc GR . . . .
C5 C 0.98276(12) 0.65059(7) 0.48571(9) 0.0211(3) Uani 1 1 d . . . . .
C6 C 1.08781(13) 0.69342(8) 0.54850(9) 0.0266(3) Uani 1 1 d . . . . .
H6A H 1.138664 0.716947 0.515376 0.040 Uiso 1 1 calc GR . . . .
H6B H 1.141704 0.661947 0.591862 0.040 Uiso 1 1 calc GR . . . .
H6C H 1.050068 0.728663 0.578299 0.040 Uiso 1 1 calc GR . . . .
C7 C 1.04020(14) 0.59618(8) 0.43679(10) 0.0266(3) Uani 1 1 d . . . . .
H7A H 0.972377 0.571259 0.394302 0.040 Uiso 1 1 calc GR . . . .
H7B H 1.090808 0.562488 0.478675 0.040 Uiso 1 1 calc GR . . . .
H7C H 1.094049 0.620076 0.406202 0.040 Uiso 1 1 calc GR . . . .
C8 C 0.91383(14) 0.60963(8) 0.54144(9) 0.0257(3) Uani 1 1 d . . . . .
H8A H 0.878727 0.642634 0.575634 0.039 Uiso 1 1 calc GR . . . .
H8B H 0.973382 0.578041 0.581071 0.039 Uiso 1 1 calc GR . . . .
H8C H 0.845372 0.582052 0.503198 0.039 Uiso 1 1 calc GR . . . .
C9 C 0.50055(12) 0.79874(7) 0.35769(9) 0.0215(3) Uani 1 1 d . . . . .
C10 C 0.46149(15) 0.84691(9) 0.42286(10) 0.0312(3) Uani 1 1 d . . . . .
H10A H 0.409752 0.820395 0.452756 0.047 Uiso 1 1 calc GR . . . .
H10B H 0.412660 0.886579 0.391460 0.047 Uiso 1 1 calc GR . . . .
H10C H 0.537125 0.864518 0.465978 0.047 Uiso 1 1 calc GR . . . .
C11 C 0.56951(14) 0.84467(8) 0.30691(10) 0.0257(3) Uani 1 1 d . . . . .
H11A H 0.647170 0.863127 0.347042 0.039 Uiso 1 1 calc GR . . . .
H11B H 0.514924 0.883811 0.279691 0.039 Uiso 1 1 calc GR . . . .
H11C H 0.590590 0.816470 0.261510 0.039 Uiso 1 1 calc GR . . . .
C12 C 0.38444(13) 0.76897(9) 0.29017(10) 0.0282(3) Uani 1 1 d . . . . .
H12A H 0.411694 0.739527 0.248381 0.042 Uiso 1 1 calc GR . . . .
H12B H 0.332473 0.807702 0.258992 0.042 Uiso 1 1 calc GR . . . .
H12C H 0.334939 0.740633 0.319961 0.042 Uiso 1 1 calc GR . . . .
C13 C 0.53311(13) 0.68121(8) 0.49695(9) 0.0252(3) Uani 1 1 d . . . . .
C14 C 0.56359(16) 0.72104(10) 0.58393(10) 0.0367(4) Uani 1 1 d . . . . .
H14A H 0.655309 0.724848 0.608110 0.055 Uiso 1 1 calc GR . . . .
H14B H 0.528332 0.695585 0.625115 0.055 Uiso 1 1 calc GR . . . .
H14C H 0.526603 0.768168 0.574167 0.055 Uiso 1 1 calc GR . . . .
C15 C 0.58802(16) 0.60720(9) 0.51392(11) 0.0352(4) Uani 1 1 d . . . . .
H15A H 0.574894 0.582399 0.458208 0.053 Uiso 1 1 calc GR . . . .
H15B H 0.545782 0.581604 0.551082 0.053 Uiso 1 1 calc GR . . . .
H15C H 0.678610 0.610127 0.543346 0.053 Uiso 1 1 calc GR . . . .
C16 C 0.38923(14) 0.67303(10) 0.46338(10) 0.0326(3) Uani 1 1 d . . . . .
H16A H 0.349662 0.719547 0.455640 0.049 Uiso 1 1 calc GR . . . .
H16B H 0.358824 0.646085 0.505818 0.049 Uiso 1 1 calc GR . . . .
H16C H 0.367375 0.648229 0.407264 0.049 Uiso 1 1 calc GR . . . .
C17 C 0.68731(13) 0.57687(7) 0.19029(8) 0.0206(3) Uani 1 1 d . . . . .
H17 H 0.633208 0.613030 0.151925 0.025 Uiso 1 1 calc R . . . .
C18 C 0.82521(14) 0.59737(8) 0.20240(9) 0.0248(3) Uani 1 1 d . . . . .
H18A H 0.842292 0.643248 0.232651 0.030 Uiso 1 1 calc R . . . .
H18B H 0.881128 0.561910 0.239345 0.030 Uiso 1 1 calc R . . . .
C19 C 0.85397(15) 0.60230(8) 0.11409(10) 0.0290(3) Uani 1 1 d . . . . .
H19A H 0.801698 0.639736 0.078454 0.035 Uiso 1 1 calc R . . . .
H19B H 0.943801 0.614850 0.123379 0.035 Uiso 1 1 calc R . . . .
C20 C 0.82653(17) 0.53256(9) 0.06543(10) 0.0329(3) Uani 1 1 d . . . . .
H20A H 0.841076 0.537553 0.007182 0.039 Uiso 1 1 calc R . . . .
H20B H 0.885069 0.496246 0.098245 0.039 Uiso 1 1 calc R . . . .
C21 C 0.69088(16) 0.50925(8) 0.05444(10) 0.0309(3) Uani 1 1 d . . . . .
H21A H 0.677633 0.462346 0.026566 0.037 Uiso 1 1 calc R . . . .
H21B H 0.632506 0.542605 0.015480 0.037 Uiso 1 1 calc R . . . .
C22 C 0.66073(14) 0.50592(8) 0.14263(9) 0.0254(3) Uani 1 1 d . . . . .
H22A H 0.712750 0.468961 0.179401 0.030 Uiso 1 1 calc R . . . .
H22B H 0.570841 0.493353 0.133008 0.030 Uiso 1 1 calc R . . . .
C23 C 0.47279(13) 0.57498(8) 0.26803(9) 0.0222(3) Uani 1 1 d . . . . .
H23 H 0.448995 0.607308 0.310265 0.027 Uiso 1 1 calc R . . . .
C24 C 0.40189(13) 0.60167(8) 0.17706(9) 0.0250(3) Uani 1 1 d . . . . .
H24A H 0.419825 0.570569 0.132212 0.030 Uiso 1 1 calc R . . . .
H24B H 0.431785 0.649465 0.168595 0.030 Uiso 1 1 calc R . . . .
C25 C 0.25929(14) 0.60349(9) 0.16555(11) 0.0330(3) Uani 1 1 d . . . . .
H25A H 0.240726 0.638167 0.206552 0.040 Uiso 1 1 calc R . . . .
H25B H 0.215283 0.618707 0.105330 0.040 Uiso 1 1 calc R . . . .
C26 C 0.20992(16) 0.53177(10) 0.18243(12) 0.0401(4) Uani 1 1 d . . . . .
H26A H 0.118852 0.535323 0.177955 0.048 Uiso 1 1 calc R . . . .
H26B H 0.219961 0.498219 0.137391 0.048 Uiso 1 1 calc R . . . .
C27 C 0.28046(16) 0.50445(11) 0.27254(13) 0.0431(4) Uani 1 1 d . . . . .
H27A H 0.250266 0.456625 0.280513 0.052 Uiso 1 1 calc R . . . .
H27B H 0.263086 0.535249 0.317866 0.052 Uiso 1 1 calc R . . . .
C28 C 0.42277(15) 0.50245(9) 0.28344(12) 0.0371(4) Uani 1 1 d . . . . .
H28A H 0.440627 0.468466 0.241419 0.045 Uiso 1 1 calc R . . . .
H28B H 0.467071 0.486258 0.343183 0.045 Uiso 1 1 calc R . . . .
B2 B 0.77700(14) 0.76821(8) 0.48027(10) 0.0207(3) Uani 1 1 d . . . . .
B1 B 0.69339(13) 0.67377(8) 0.34094(9) 0.0165(3) Uani 1 1 d . . . . .
B3 B 0.72122(17) 0.49287(8) 0.36034(11) 0.0261(3) Uani 1 1 d . . . . .
H1 H 0.6693(15) 0.7081(9) 0.2817(11) 0.024(4) Uiso 1 1 d . . . . .
H2D H 0.7781(17) 0.8280(10) 0.4705(12) 0.034(5) Uiso 1 1 d . . . . .
H2E H 0.8076(17) 0.7533(10) 0.5510(12) 0.037(5) Uiso 1 1 d . . . . .
H3D H 0.8240(18) 0.4935(10) 0.3623(13) 0.040(5) Uiso 1 1 d . . . . .
H3E H 0.6698(17) 0.4482(10) 0.3187(12) 0.035(5) Uiso 1 1 d . . . . .
H3F H 0.7061(17) 0.4940(10) 0.4256(12) 0.034(5) Uiso 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
P1 C1 1.9133(14) . ?
P1 C5 1.8915(13) . ?
P1 B2 1.9808(15) . ?
P1 B1 2.0350(14) . ?
P2 C9 1.8989(14) . ?
P2 C13 1.9072(14) . ?
P2 B2 1.9779(16) . ?
P2 B1 2.0221(15) . ?
P3 C17 1.8554(13) . ?
P3 C23 1.8714(14) . ?
P3 B1 1.9767(15) . ?
P3 B3 1.9523(16) . ?
C1 C2 1.5301(19) . ?
C1 C3 1.540(2) . ?
C1 C4 1.535(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.5366(19) . ?
C5 C7 1.5362(19) . ?
C5 C8 1.5345(19) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.5353(19) . ?
C9 C11 1.531(2) . ?
C9 C12 1.5329(19) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.533(2) . ?
C13 C15 1.528(2) . ?
C13 C16 1.535(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 1.0000 . ?
C17 C18 1.5304(19) . ?
C17 C22 1.5373(19) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.530(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.525(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.524(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.534(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23 1.0000 . ?
C23 C24 1.5291(19) . ?
C23 C28 1.532(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.533(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.522(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.521(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.532(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
B2 H2D 1.149(19) . ?
B2 H2E 1.119(19) . ?
B1 H1 1.118(17) . ?
B3 H3D 1.126(19) . ?
B3 H3E 1.129(19) . ?
B3 H3F 1.100(19) . ?

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 B2 111.27(7) . . ?
C1 P1 B1 116.05(6) . . ?
C5 P1 C1 108.78(6) . . ?
C5 P1 B2 110.06(6) . . ?
C5 P1 B1 120.23(6) . . ?
B2 P1 B1 88.62(6) . . ?
C9 P2 C13 109.13(6) . . ?
C9 P2 B2 110.34(7) . . ?
C9 P2 B1 112.09(6) . . ?
C13 P2 B2 112.73(6) . . ?
C13 P2 B1 121.86(7) . . ?
B2 P2 B1 89.06(6) . . ?
C17 P3 C23 105.38(6) . . ?
C17 P3 B1 103.67(6) . . ?
C17 P3 B3 107.87(7) . . ?
C23 P3 B1 104.27(6) . . ?
C23 P3 B3 110.47(7) . . ?
B3 P3 B1 123.69(7) . . ?
C2 C1 P1 110.46(9) . . ?
C2 C1 C3 107.70(12) . . ?
C2 C1 C4 107.18(12) . . ?
C3 C1 P1 108.47(10) . . ?
C4 C1 P1 115.12(10) . . ?
C4 C1 C3 107.64(12) . . ?
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 . . ?
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 . . ?
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 . . ?
C6 C5 P1 110.38(10) . . ?
C7 C5 P1 113.73(9) . . ?
C7 C5 C6 110.18(11) . . ?
C8 C5 P1 107.86(9) . . ?
C8 C5 C6 107.38(11) . . ?
C8 C5 C7 107.03(12) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 P2 109.62(10) . . ?
C11 C9 P2 109.86(9) . . ?
C11 C9 C10 106.96(12) . . ?
C11 C9 C12 106.37(11) . . ?
C12 C9 P2 112.83(10) . . ?
C12 C9 C10 110.98(12) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 P2 109.40(11) . . ?
C14 C13 C16 108.01(12) . . ?
C15 C13 P2 108.34(10) . . ?
C15 C13 C14 108.70(13) . . ?
C15 C13 C16 106.77(13) . . ?
C16 C13 P2 115.43(10) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
P3 C17 H17 107.7 . . ?
C18 C17 P3 110.80(9) . . ?
C18 C17 H17 107.7 . . ?
C18 C17 C22 109.39(11) . . ?
C22 C17 P3 113.31(9) . . ?
C22 C17 H17 107.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C19 C18 C17 110.78(12) . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C20 C19 C18 110.59(12) . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C19 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 C19 111.16(13) . . ?
C21 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
C20 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
C20 C21 C22 111.41(12) . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C21 C22 C17 110.86(12) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
P3 C23 H23 105.8 . . ?
C24 C23 P3 116.28(10) . . ?
C24 C23 H23 105.8 . . ?
C24 C23 C28 109.87(12) . . ?
C28 C23 P3 112.40(10) . . ?
C28 C23 H23 105.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 C25 110.90(12) . . ?
H24A C24 H24B 108.0 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C24 C25 H25A 109.3 . . ?
C24 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 C24 111.41(14) . . ?
C26 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
C25 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C27 C26 C25 111.09(13) . . ?
C27 C26 H26A 109.4 . . ?
C27 C26 H26B 109.4 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 C28 110.68(15) . . ?
H27A C27 H27B 108.1 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C23 C28 H28A 109.4 . . ?
C23 C28 H28B 109.4 . . ?
C27 C28 C23 111.31(14) . . ?
C27 C28 H28A 109.4 . . ?
C27 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
P1 B2 H2D 116.3(9) . . ?
P1 B2 H2E 111.4(10) . . ?
P2 B2 P1 92.46(6) . . ?
P2 B2 H2D 111.3(9) . . ?
P2 B2 H2E 111.9(10) . . ?
H2D B2 H2E 112.1(13) . . ?
P1 B1 H1 103.0(9) . . ?
P2 B1 P1 89.59(6) . . ?
P2 B1 H1 100.6(8) . . ?
P3 B1 P1 128.28(7) . . ?
P3 B1 P2 125.67(7) . . ?
P3 B1 H1 105.3(9) . . ?
P3 B3 H3D 105.4(10) . . ?
P3 B3 H3E 104.5(9) . . ?
P3 B3 H3F 109.3(10) . . ?
H3D B3 H3E 111.2(14) . . ?
H3D B3 H3F 113.1(14) . . ?
H3E B3 H3F 112.7(13) . . ?

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
P3 C17 C18 C19 -175.69(10) . . . . ?
P3 C17 C22 C21 178.55(10) . . . . ?
P3 C23 C24 C25 -174.47(11) . . . . ?
P3 C23 C28 C27 171.72(12) . . . . ?
C1 P1 C5 C6 57.45(11) . . . . ?
C1 P1 C5 C7 -66.98(11) . . . . ?
C1 P1 C5 C8 174.48(9) . . . . ?
C13 P2 C9 C10 53.15(12) . . . . ?
C13 P2 C9 C11 170.41(9) . . . . ?
C13 P2 C9 C12 -71.09(11) . . . . ?
C17 P3 C23 C24 -23.33(12) . . . . ?
C17 P3 C23 C28 104.52(12) . . . . ?
C17 C18 C19 C20 -58.29(17) . . . . ?
C18 C17 C22 C21 -57.28(15) . . . . ?
C18 C19 C20 C21 55.91(18) . . . . ?
C19 C20 C21 C22 -54.94(17) . . . . ?
C20 C21 C22 C17 55.87(17) . . . . ?
C22 C17 C18 C19 58.68(15) . . . . ?
C23 P3 C17 C18 165.64(10) . . . . ?
C23 P3 C17 C22 -70.97(11) . . . . ?
C23 C24 C25 C26 -56.30(18) . . . . ?
C24 C23 C28 C27 -57.11(19) . . . . ?
C24 C25 C26 C27 55.7(2) . . . . ?
C25 C26 C27 C28 -55.8(2) . . . . ?
C26 C27 C28 C23 56.9(2) . . . . ?
C28 C23 C24 C25 56.44(17) . . . . ?
B2 P1 C5 C6 -64.69(11) . . . . ?
B2 P1 C5 C7 170.88(10) . . . . ?
B2 P1 C5 C8 52.35(11) . . . . ?
B2 P2 C9 C10 -71.24(12) . . . . ?
B2 P2 C9 C11 46.03(11) . . . . ?
B2 P2 C9 C12 164.53(10) . . . . ?
B1 P1 C5 C6 -165.24(9) . . . . ?
B1 P1 C5 C7 70.34(12) . . . . ?
B1 P1 C5 C8 -48.20(12) . . . . ?
B1 P2 C9 C10 -168.80(10) . . . . ?
B1 P2 C9 C11 -51.54(11) . . . . ?
B1 P2 C9 C12 66.96(11) . . . . ?
B1 P3 C17 C18 56.37(11) . . . . ?
B1 P3 C17 C22 179.76(10) . . . . ?
B1 P3 C23 C24 85.51(12) . . . . ?
B1 P3 C23 C28 -146.64(11) . . . . ?
B3 P3 C17 C18 -76.34(11) . . . . ?
B3 P3 C17 C22 47.06(12) . . . . ?
B3 P3 C23 C24 -139.59(11) . . . . ?
B3 P3 C23 C28 -11.74(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
