# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 2191004'
loop_
_audit_author_name
_audit_author_address
'Gulzar Ahmad Bhat'
;Department of Chemistry Texas A and M University, College Station Texas USA
India
;
_audit_update_record             
;
2022-07-18 deposited with the CCDC.	2022-10-28 downloaded from the CCDC.
;
_audit_creation_date             2022-04-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H35 B Cl P'
_chemical_formula_sum            'C29 H35 B Cl P'
_chemical_formula_weight         460.80
_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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.0911(3)
_cell_length_b                   13.1217(3)
_cell_length_c                   15.7545(4)
_cell_angle_alpha                87.7740(10)
_cell_angle_beta                 85.4210(10)
_cell_angle_gamma                89.4850(10)
_cell_volume                     2489.64(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4812
_cell_measurement_temperature    110.00
_cell_measurement_theta_max      70.199
_cell_measurement_theta_min      4.444
_shelx_estimated_absorpt_T_max   0.917
_shelx_estimated_absorpt_T_min   0.818
_exptl_absorpt_coefficient_mu    2.055
_exptl_absorpt_correction_T_max  0.384
_exptl_absorpt_correction_T_min  0.279
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.0842 before and 0.0403 after correction.
 
For component 2:
 wR2(int) was 0.0850 before and 0.0413 after correction.
 The Ratio of minimum to maximum transmission is 0.73.

Final HKLF 4 output contains 66971 reflections, Rint = 0.0345
 (51792 with I > 3sig(I), Rint = 0.0334)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.043
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16280
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.193
_diffrn_reflns_theta_min         2.816
_diffrn_ambient_temperature      110.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Bruker Venture (PHOTON III)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15035
_reflns_number_total             16280
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         16280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0331
_refine_ls_restrained_S_all      1.038
_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)+(0.0504P)²+0.5136P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0910
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5334(9)
 0.4666(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Ternary CH refined with riding coordinates:
 C1(H1), C5(H5), C1B(H1B), C5B(H5B)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B),
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C2B(H2BA,H2BB), C3B(H3BA,H3BB),
 C4B(H4BA,H4BB), C6B(H6BA,H6BB), C7B(H7BA,H7BB), C8B(H8BA,H8BB), C9B(H9BA,H9BB),
  C10B(H10C,H10D), C11B(H11C,H11D)
3.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20),
 C21(H21), C22(H22), C23(H23), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29),
  C13B(H13B), C14B(H14B), C15B(H15B), C16B(H16B), C17B(H17B), C19B(H19B),
 C20B(H20B), C21B(H21B), C22B(H22B), C23B(H23B), C25B(H25B), C26B(H26B),
 C27B(H27B), C28B(H28B), C29B(H29B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.48133(3) 1.20508(3) 0.39224(2) 0.02383(10) Uani 1 1 d . . . . .
P1 P 0.62968(3) 0.78418(3) 0.33524(2) 0.01745(9) Uani 1 1 d . . . . .
C1 C 0.44599(13) 1.13704(12) 0.21838(10) 0.0203(3) Uani 1 1 d . . . . .
H1 H 0.521671 1.105505 0.217226 0.024 Uiso 1 1 calc R U . . .
C2 C 0.37537(14) 1.07447(12) 0.16187(11) 0.0241(3) Uani 1 1 d . . . . .
H2A H 0.383739 1.001298 0.177986 0.029 Uiso 1 1 calc R U . . .
H2B H 0.405629 1.084348 0.101874 0.029 Uiso 1 1 calc R U . . .
C3 C 0.25016(14) 1.10111(13) 0.16717(11) 0.0261(4) Uani 1 1 d . . . . .
H3A H 0.239067 1.162139 0.129789 0.031 Uiso 1 1 calc R U . . .
H3B H 0.209849 1.044002 0.144635 0.031 Uiso 1 1 calc R U . . .
C4 C 0.19837(13) 1.12209(12) 0.25737(10) 0.0220(3) Uani 1 1 d . . . . .
H4A H 0.180520 1.055820 0.287289 0.026 Uiso 1 1 calc R U . . .
H4B H 0.127549 1.159334 0.252011 0.026 Uiso 1 1 calc R U . . .
C5 C 0.27028(13) 1.18357(12) 0.31338(10) 0.0194(3) Uani 1 1 d . . . . .
H5 H 0.233963 1.181623 0.372707 0.023 Uiso 1 1 calc R U . . .
C6 C 0.28418(14) 1.29634(12) 0.28294(10) 0.0225(3) Uani 1 1 d . . . . .
H6A H 0.209596 1.326996 0.278816 0.027 Uiso 1 1 calc R U . . .
H6B H 0.320815 1.333012 0.326641 0.027 Uiso 1 1 calc R U . . .
C7 C 0.35153(14) 1.31346(12) 0.19684(11) 0.0255(4) Uani 1 1 d . . . . .
H7A H 0.371066 1.386544 0.189360 0.031 Uiso 1 1 calc R U . . .
H7B H 0.304499 1.296818 0.150704 0.031 Uiso 1 1 calc R U . . .
C8 C 0.45884(14) 1.24920(12) 0.18782(11) 0.0243(3) Uani 1 1 d . . . . .
H8A H 0.487441 1.251522 0.127122 0.029 Uiso 1 1 calc R U . . .
H8B H 0.515158 1.280975 0.220487 0.029 Uiso 1 1 calc R U . . .
C9 C 0.38885(13) 1.00992(12) 0.35640(10) 0.0197(3) Uani 1 1 d . . . . .
H9A H 0.360582 1.011471 0.417070 0.024 Uiso 1 1 calc R U . . .
H9B H 0.337254 0.968218 0.326707 0.024 Uiso 1 1 calc R U . . .
C10 C 0.50324(13) 0.95926(12) 0.35041(11) 0.0218(3) Uani 1 1 d . . . . .
H10A H 0.551199 0.994562 0.387879 0.026 Uiso 1 1 calc R U . . .
H10B H 0.536689 0.968387 0.291192 0.026 Uiso 1 1 calc R U . . .
C11 C 0.50221(13) 0.84402(12) 0.37558(10) 0.0194(3) Uani 1 1 d . . . . .
H11A H 0.438495 0.811264 0.352008 0.023 Uiso 1 1 calc R U . . .
H11B H 0.493406 0.834799 0.438416 0.023 Uiso 1 1 calc R U . . .
C12 C 0.74296(13) 0.85988(12) 0.36293(10) 0.0195(3) Uani 1 1 d . . . . .
C13 C 0.80833(13) 0.91635(12) 0.30143(10) 0.0212(3) Uani 1 1 d . . . . .
H13 H 0.794758 0.914154 0.242961 0.025 Uiso 1 1 calc R U . . .
C14 C 0.89336(14) 0.97575(12) 0.32650(11) 0.0239(3) Uani 1 1 d . . . . .
H14 H 0.938569 1.014082 0.284954 0.029 Uiso 1 1 calc R U . . .
C15 C 0.91261(15) 0.97948(13) 0.41137(11) 0.0261(4) Uani 1 1 d . . . . .
H15 H 0.971939 1.019222 0.427986 0.031 Uiso 1 1 calc R U . . .
C16 C 0.84538(15) 0.92517(14) 0.47278(11) 0.0285(4) Uani 1 1 d . . . . .
H16 H 0.857804 0.929357 0.531322 0.034 Uiso 1 1 calc R U . . .
C17 C 0.76065(14) 0.86522(13) 0.44899(11) 0.0252(4) Uani 1 1 d . . . . .
H17 H 0.714867 0.827967 0.490890 0.030 Uiso 1 1 calc R U . . .
C18 C 0.64337(14) 0.65657(12) 0.37906(10) 0.0209(3) Uani 1 1 d . . . . .
C19 C 0.74477(16) 0.61913(14) 0.40389(12) 0.0319(4) Uani 1 1 d . . . . .
H19 H 0.807736 0.662229 0.401604 0.038 Uiso 1 1 calc R U . . .
C20 C 0.75215(19) 0.51739(16) 0.43213(13) 0.0413(5) Uani 1 1 d . . . . .
H20 H 0.820431 0.491304 0.449995 0.050 Uiso 1 1 calc R U . . .
C21 C 0.66144(19) 0.45446(14) 0.43433(12) 0.0392(5) Uani 1 1 d . . . . .
H21 H 0.667504 0.385401 0.453923 0.047 Uiso 1 1 calc R U . . .
C22 C 0.56192(18) 0.49088(13) 0.40835(11) 0.0346(4) Uani 1 1 d . . . . .
H22 H 0.500170 0.446566 0.408702 0.042 Uiso 1 1 calc R U . . .
C23 C 0.55191(15) 0.59226(13) 0.38167(10) 0.0260(4) Uani 1 1 d . . . . .
H23 H 0.482762 0.617878 0.365179 0.031 Uiso 1 1 calc R U . . .
C24 C 0.63279(13) 0.77481(11) 0.22177(10) 0.0197(3) Uani 1 1 d . . . . .
C25 C 0.72513(14) 0.72950(12) 0.17807(10) 0.0223(3) Uani 1 1 d . . . . .
H25 H 0.786734 0.707505 0.208025 0.027 Uiso 1 1 calc R U . . .
C26 C 0.72607(15) 0.71697(13) 0.09106(11) 0.0262(4) Uani 1 1 d . . . . .
H26 H 0.788660 0.686774 0.061260 0.031 Uiso 1 1 calc R U . . .
C27 C 0.63585(16) 0.74842(14) 0.04745(11) 0.0285(4) Uani 1 1 d . . . . .
H27 H 0.636633 0.739303 -0.012121 0.034 Uiso 1 1 calc R U . . .
C28 C 0.54468(15) 0.79304(14) 0.09033(12) 0.0300(4) Uani 1 1 d . . . . .
H28 H 0.483182 0.814583 0.060061 0.036 Uiso 1 1 calc R U . . .
C29 C 0.54274(14) 0.80641(13) 0.17712(11) 0.0242(3) Uani 1 1 d . . . . .
H29 H 0.480004 0.837137 0.206301 0.029 Uiso 1 1 calc R U . . .
B1 B 0.38965(15) 1.12593(13) 0.31508(11) 0.0189(3) Uani 1 1 d . . . . .
Cl1B Cl 1.01789(3) 0.70644(3) 0.09528(3) 0.02492(10) Uani 1 1 d . . . . .
P1B P 0.86732(3) 0.28568(3) 0.17250(2) 0.01766(9) Uani 1 1 d . . . . .
C1B C 1.04981(13) 0.63991(12) 0.27425(10) 0.0224(3) Uani 1 1 d . . . . .
H1B H 0.973750 0.610088 0.276753 0.027 Uiso 1 1 calc R U . . .
C2B C 1.11817(15) 0.57718(13) 0.33683(11) 0.0275(4) Uani 1 1 d . . . . .
H2BA H 1.086075 0.588016 0.395610 0.033 Uiso 1 1 calc R U . . .
H2BB H 1.110407 0.503933 0.325802 0.033 Uiso 1 1 calc R U . . .
C3B C 1.24273(15) 0.60289(14) 0.33174(12) 0.0302(4) Uani 1 1 d . . . . .
H3BA H 1.252324 0.665175 0.363830 0.036 Uiso 1 1 calc R U . . .
H3BB H 1.282276 0.546542 0.360317 0.036 Uiso 1 1 calc R U . . .
C4B C 1.29759(14) 0.62016(12) 0.24076(11) 0.0245(3) Uani 1 1 d . . . . .
H4BA H 1.315791 0.552777 0.216945 0.029 Uiso 1 1 calc R U . . .
H4BB H 1.368381 0.656493 0.244297 0.029 Uiso 1 1 calc R U . . .
C5B C 1.22783(13) 0.68109(12) 0.17779(10) 0.0208(3) Uani 1 1 d . . . . .
H5B H 1.265619 0.676520 0.119233 0.025 Uiso 1 1 calc R U . . .
C6B C 1.21502(14) 0.79444(12) 0.19827(11) 0.0256(4) Uani 1 1 d . . . . .
H6BA H 1.289832 0.823565 0.201101 0.031 Uiso 1 1 calc R U . . .
H6BB H 1.180283 0.830609 0.150795 0.031 Uiso 1 1 calc R U . . .
C7B C 1.14562(15) 0.81541(13) 0.28181(12) 0.0312(4) Uani 1 1 d . . . . .
H7BA H 1.126236 0.888857 0.282274 0.037 Uiso 1 1 calc R U . . .
H7BB H 1.191586 0.800244 0.330066 0.037 Uiso 1 1 calc R U . . .
C8B C 1.03827(15) 0.75315(13) 0.29580(12) 0.0287(4) Uani 1 1 d . . . . .
H8BA H 0.982195 0.785168 0.260628 0.034 Uiso 1 1 calc R U . . .
H8BB H 1.009716 0.757255 0.356247 0.034 Uiso 1 1 calc R U . . .
C9B C 1.10798(12) 0.51034(11) 0.14601(10) 0.0190(3) Uani 1 1 d . . . . .
H9BA H 1.134801 0.511324 0.084951 0.023 Uiso 1 1 calc R U . . .
H9BB H 1.160582 0.468399 0.177730 0.023 Uiso 1 1 calc R U . . .
C10B C 0.99383(13) 0.46026(12) 0.15699(11) 0.0225(3) Uani 1 1 d . . . . .
H10C H 0.943015 0.498652 0.121034 0.027 Uiso 1 1 calc R U . . .
H10D H 0.964005 0.465088 0.217084 0.027 Uiso 1 1 calc R U . . .
C11B C 0.99510(13) 0.34697(12) 0.13315(10) 0.0201(3) Uani 1 1 d . . . . .
H11C H 1.058291 0.311363 0.157827 0.024 Uiso 1 1 calc R U . . .
H11D H 1.005164 0.342493 0.070418 0.024 Uiso 1 1 calc R U . . .
C12B C 0.75516(13) 0.36613(12) 0.14292(10) 0.0200(3) Uani 1 1 d . . . . .
C13B C 0.68677(14) 0.41709(12) 0.20277(11) 0.0230(3) Uani 1 1 d . . . . .
H13B H 0.696527 0.407876 0.261821 0.028 Uiso 1 1 calc R U . . .
C14B C 0.60399(15) 0.48164(13) 0.17527(11) 0.0261(4) Uani 1 1 d . . . . .
H14B H 0.556289 0.516178 0.215679 0.031 Uiso 1 1 calc R U . . .
C15B C 0.59099(14) 0.49562(13) 0.08941(12) 0.0268(4) Uani 1 1 d . . . . .
H15B H 0.533828 0.539354 0.071062 0.032 Uiso 1 1 calc R U . . .
C16B C 0.66055(14) 0.44645(14) 0.02964(11) 0.0286(4) Uani 1 1 d . . . . .
H16B H 0.651870 0.457518 -0.029409 0.034 Uiso 1 1 calc R U . . .
C17B C 0.74281(14) 0.38111(14) 0.05615(11) 0.0256(4) Uani 1 1 d . . . . .
H17B H 0.790360 0.346822 0.015473 0.031 Uiso 1 1 calc R U . . .
C18B C 0.85411(14) 0.16294(12) 0.12726(10) 0.0207(3) Uani 1 1 d . . . . .
C19B C 0.75210(15) 0.13009(14) 0.10300(11) 0.0294(4) Uani 1 1 d . . . . .
H19B H 0.688926 0.173703 0.107437 0.035 Uiso 1 1 calc R U . . .
C20B C 0.74421(18) 0.03264(15) 0.07225(13) 0.0379(5) Uani 1 1 d . . . . .
H20B H 0.675558 0.009946 0.054636 0.045 Uiso 1 1 calc R U . . .
C21B C 0.83573(18) -0.03125(14) 0.06723(12) 0.0364(5) Uani 1 1 d . . . . .
H21B H 0.829487 -0.097613 0.046108 0.044 Uiso 1 1 calc R U . . .
C22B C 0.93609(17) 0.00033(13) 0.09256(11) 0.0308(4) Uani 1 1 d . . . . .
H22B H 0.998159 -0.044666 0.090248 0.037 Uiso 1 1 calc R U . . .
C23B C 0.94593(15) 0.09819(12) 0.12144(10) 0.0246(3) Uani 1 1 d . . . . .
H23B H 1.015474 0.120989 0.137254 0.030 Uiso 1 1 calc R U . . .
C24B C 0.86264(13) 0.26620(12) 0.28624(10) 0.0203(3) Uani 1 1 d . . . . .
C25B C 0.77012(14) 0.21841(12) 0.32932(11) 0.0236(3) Uani 1 1 d . . . . .
H25B H 0.709209 0.199685 0.298827 0.028 Uiso 1 1 calc R U . . .
C26B C 0.76765(15) 0.19850(14) 0.41661(11) 0.0289(4) Uani 1 1 d . . . . .
H26B H 0.704820 0.166332 0.445868 0.035 Uiso 1 1 calc R U . . .
C27B C 0.85647(16) 0.22537(15) 0.46119(11) 0.0323(4) Uani 1 1 d . . . . .
H27B H 0.854553 0.211092 0.520862 0.039 Uiso 1 1 calc R U . . .
C28B C 0.94811(16) 0.27298(15) 0.41919(12) 0.0318(4) Uani 1 1 d . . . . .
H28B H 1.008612 0.291599 0.450169 0.038 Uiso 1 1 calc R U . . .
C29B C 0.95171(15) 0.29355(13) 0.33187(11) 0.0257(4) Uani 1 1 d . . . . .
H29B H 1.014629 0.326173 0.303158 0.031 Uiso 1 1 calc R U . . .
B1B B 1.10815(15) 0.62634(13) 0.17920(12) 0.0195(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 B1 2.0297(18) . ?
P1 C11 1.8046(15) . ?
P1 C12 1.7906(17) . ?
P1 C18 1.7977(15) . ?
P1 C24 1.7940(16) . ?
C1 H1 1.0000 . ?
C1 C2 1.545(2) . ?
C1 C8 1.536(2) . ?
C1 B1 1.620(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.547(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.540(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.541(2) . ?
C5 H5 1.0000 . ?
C5 C6 1.544(2) . ?
C5 B1 1.625(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.535(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.541(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.527(2) . ?
C9 B1 1.632(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.548(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.395(2) . ?
C12 C17 1.394(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.378(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.396(2) . ?
C18 C23 1.394(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.395(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.376(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.377(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.404(2) . ?
C24 C29 1.394(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.386(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.384(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.384(2) . ?
C29 H29 0.9500 . ?
Cl1B B1B 2.0361(18) . ?
P1B C11B 1.8025(16) . ?
P1B C12B 1.7910(16) . ?
P1B C18B 1.7998(16) . ?
P1B C24B 1.7966(16) . ?
C1B H1B 1.0000 . ?
C1B C2B 1.545(2) . ?
C1B C8B 1.540(2) . ?
C1B B1B 1.619(2) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C2B C3B 1.542(2) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C3B C4B 1.540(2) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C4B C5B 1.547(2) . ?
C5B H5B 1.0000 . ?
C5B C6B 1.538(2) . ?
C5B B1B 1.619(2) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C6B C7B 1.536(2) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C7B C8B 1.536(2) . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C9B C10B 1.528(2) . ?
C9B B1B 1.629(2) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C10B C11B 1.547(2) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B C13B 1.391(2) . ?
C12B C17B 1.393(2) . ?
C13B H13B 0.9500 . ?
C13B C14B 1.390(2) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.379(2) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.386(3) . ?
C16B H16B 0.9500 . ?
C16B C17B 1.386(2) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.397(2) . ?
C18B C23B 1.391(2) . ?
C19B H19B 0.9500 . ?
C19B C20B 1.392(3) . ?
C20B H20B 0.9500 . ?
C20B C21B 1.381(3) . ?
C21B H21B 0.9500 . ?
C21B C22B 1.379(3) . ?
C22B H22B 0.9500 . ?
C22B C23B 1.388(2) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.401(2) . ?
C24B C29B 1.398(2) . ?
C25B H25B 0.9500 . ?
C25B C26B 1.388(2) . ?
C26B H26B 0.9500 . ?
C26B C27B 1.385(3) . ?
C27B H27B 0.9500 . ?
C27B C28B 1.385(3) . ?
C28B H28B 0.9500 . ?
C28B C29B 1.389(2) . ?
C29B H29B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 P1 C11 108.11(7) . . ?
C12 P1 C18 109.51(8) . . ?
C12 P1 C24 110.35(7) . . ?
C18 P1 C11 111.78(7) . . ?
C24 P1 C11 110.32(7) . . ?
C24 P1 C18 106.79(7) . . ?
C2 C1 H1 108.0 . . ?
C2 C1 B1 107.38(13) . . ?
C8 C1 H1 108.0 . . ?
C8 C1 C2 113.30(13) . . ?
C8 C1 B1 111.90(13) . . ?
B1 C1 H1 108.0 . . ?
C1 C2 H2A 108.4 . . ?
C1 C2 H2B 108.4 . . ?
C1 C2 C3 115.45(13) . . ?
H2A C2 H2B 107.5 . . ?
C3 C2 H2A 108.4 . . ?
C3 C2 H2B 108.4 . . ?
C2 C3 H3A 108.6 . . ?
C2 C3 H3B 108.6 . . ?
H3A C3 H3B 107.5 . . ?
C4 C3 C2 114.85(14) . . ?
C4 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
C3 C4 H4A 108.3 . . ?
C3 C4 H4B 108.3 . . ?
C3 C4 C5 115.91(13) . . ?
H4A C4 H4B 107.4 . . ?
C5 C4 H4A 108.3 . . ?
C5 C4 H4B 108.3 . . ?
C4 C5 H5 108.2 . . ?
C4 C5 C6 113.37(13) . . ?
C4 C5 B1 107.45(12) . . ?
C6 C5 H5 108.2 . . ?
C6 C5 B1 111.28(13) . . ?
B1 C5 H5 108.2 . . ?
C5 C6 H6A 108.5 . . ?
C5 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
C7 C6 C5 114.94(13) . . ?
C7 C6 H6A 108.5 . . ?
C7 C6 H6B 108.5 . . ?
C6 C7 H7A 108.8 . . ?
C6 C7 H7B 108.8 . . ?
C6 C7 C8 113.67(13) . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
C1 C8 C7 114.97(13) . . ?
C1 C8 H8A 108.5 . . ?
C1 C8 H8B 108.5 . . ?
C7 C8 H8A 108.5 . . ?
C7 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
C10 C9 B1 113.13(13) . . ?
B1 C9 H9A 109.0 . . ?
B1 C9 H9B 109.0 . . ?
C9 C10 H10A 108.7 . . ?
C9 C10 H10B 108.7 . . ?
C9 C10 C11 114.25(13) . . ?
H10A C10 H10B 107.6 . . ?
C11 C10 H10A 108.7 . . ?
C11 C10 H10B 108.7 . . ?
P1 C11 H11A 109.6 . . ?
P1 C11 H11B 109.6 . . ?
C10 C11 P1 110.31(11) . . ?
C10 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C13 C12 P1 121.61(12) . . ?
C17 C12 P1 117.85(12) . . ?
C17 C12 C13 120.46(15) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.32(15) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.35(15) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.17(16) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.29(17) . . ?
C17 C16 H16 119.9 . . ?
C12 C17 H17 120.3 . . ?
C16 C17 C12 119.37(15) . . ?
C16 C17 H17 120.3 . . ?
C19 C18 P1 121.48(14) . . ?
C23 C18 P1 118.30(12) . . ?
C23 C18 C19 120.03(15) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 C18 118.92(19) . . ?
C20 C19 H19 120.5 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.61(19) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.48(17) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 119.96(19) . . ?
C23 C22 H22 120.0 . . ?
C18 C23 H23 120.0 . . ?
C22 C23 C18 119.97(17) . . ?
C22 C23 H23 120.0 . . ?
C25 C24 P1 119.17(12) . . ?
C29 C24 P1 121.18(12) . . ?
C29 C24 C25 119.56(15) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.75(15) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.13(16) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.27(16) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.25(16) . . ?
C29 C28 H28 119.9 . . ?
C24 C29 H29 120.0 . . ?
C28 C29 C24 120.04(16) . . ?
C28 C29 H29 120.0 . . ?
C1 B1 Cl1 108.82(11) . . ?
C1 B1 C5 105.42(13) . . ?
C1 B1 C9 114.57(13) . . ?
C5 B1 Cl1 106.93(11) . . ?
C5 B1 C9 116.65(13) . . ?
C9 B1 Cl1 104.06(11) . . ?
C12B P1B C11B 107.72(7) . . ?
C12B P1B C18B 109.01(8) . . ?
C12B P1B C24B 110.74(7) . . ?
C18B P1B C11B 111.46(7) . . ?
C24B P1B C11B 110.27(8) . . ?
C24B P1B C18B 107.64(7) . . ?
C2B C1B H1B 108.2 . . ?
C2B C1B B1B 107.58(13) . . ?
C8B C1B H1B 108.2 . . ?
C8B C1B C2B 113.12(14) . . ?
C8B C1B B1B 111.53(13) . . ?
B1B C1B H1B 108.2 . . ?
C1B C2B H2BA 108.5 . . ?
C1B C2B H2BB 108.5 . . ?
H2BA C2B H2BB 107.5 . . ?
C3B C2B C1B 115.04(14) . . ?
C3B C2B H2BA 108.5 . . ?
C3B C2B H2BB 108.5 . . ?
C2B C3B H3BA 108.5 . . ?
C2B C3B H3BB 108.5 . . ?
H3BA C3B H3BB 107.5 . . ?
C4B C3B C2B 114.90(14) . . ?
C4B C3B H3BA 108.5 . . ?
C4B C3B H3BB 108.5 . . ?
C3B C4B H4BA 108.3 . . ?
C3B C4B H4BB 108.3 . . ?
C3B C4B C5B 115.81(14) . . ?
H4BA C4B H4BB 107.4 . . ?
C5B C4B H4BA 108.3 . . ?
C5B C4B H4BB 108.3 . . ?
C4B C5B H5B 108.3 . . ?
C4B C5B B1B 107.67(12) . . ?
C6B C5B C4B 113.01(13) . . ?
C6B C5B H5B 108.3 . . ?
C6B C5B B1B 111.21(13) . . ?
B1B C5B H5B 108.3 . . ?
C5B C6B H6BA 108.5 . . ?
C5B C6B H6BB 108.5 . . ?
H6BA C6B H6BB 107.5 . . ?
C7B C6B C5B 114.87(14) . . ?
C7B C6B H6BA 108.5 . . ?
C7B C6B H6BB 108.5 . . ?
C6B C7B H7BA 108.7 . . ?
C6B C7B H7BB 108.7 . . ?
C6B C7B C8B 114.19(14) . . ?
H7BA C7B H7BB 107.6 . . ?
C8B C7B H7BA 108.7 . . ?
C8B C7B H7BB 108.7 . . ?
C1B C8B H8BA 108.5 . . ?
C1B C8B H8BB 108.5 . . ?
C7B C8B C1B 115.27(14) . . ?
C7B C8B H8BA 108.5 . . ?
C7B C8B H8BB 108.5 . . ?
H8BA C8B H8BB 107.5 . . ?
H9BA C9B H9BB 107.7 . . ?
C10B C9B H9BA 108.9 . . ?
C10B C9B H9BB 108.9 . . ?
C10B C9B B1B 113.49(12) . . ?
B1B C9B H9BA 108.9 . . ?
B1B C9B H9BB 108.9 . . ?
C9B C10B H10C 108.8 . . ?
C9B C10B H10D 108.8 . . ?
C9B C10B C11B 113.70(13) . . ?
H10C C10B H10D 107.7 . . ?
C11B C10B H10C 108.8 . . ?
C11B C10B H10D 108.8 . . ?
P1B C11B H11C 109.5 . . ?
P1B C11B H11D 109.5 . . ?
C10B C11B P1B 110.63(11) . . ?
C10B C11B H11C 109.5 . . ?
C10B C11B H11D 109.5 . . ?
H11C C11B H11D 108.1 . . ?
C13B C12B P1B 122.18(12) . . ?
C13B C12B C17B 120.58(14) . . ?
C17B C12B P1B 117.12(12) . . ?
C12B C13B H13B 120.4 . . ?
C14B C13B C12B 119.29(16) . . ?
C14B C13B H13B 120.4 . . ?
C13B C14B H14B 119.9 . . ?
C15B C14B C13B 120.11(15) . . ?
C15B C14B H14B 119.9 . . ?
C14B C15B H15B 119.7 . . ?
C14B C15B C16B 120.62(15) . . ?
C16B C15B H15B 119.7 . . ?
C15B C16B H16B 120.0 . . ?
C15B C16B C17B 119.92(16) . . ?
C17B C16B H16B 120.0 . . ?
C12B C17B H17B 120.3 . . ?
C16B C17B C12B 119.46(15) . . ?
C16B C17B H17B 120.3 . . ?
C19B C18B P1B 120.95(13) . . ?
C23B C18B P1B 118.87(13) . . ?
C23B C18B C19B 120.06(15) . . ?
C18B C19B H19B 120.4 . . ?
C20B C19B C18B 119.13(18) . . ?
C20B C19B H19B 120.4 . . ?
C19B C20B H20B 119.8 . . ?
C21B C20B C19B 120.32(18) . . ?
C21B C20B H20B 119.8 . . ?
C20B C21B H21B 119.7 . . ?
C22B C21B C20B 120.68(17) . . ?
C22B C21B H21B 119.7 . . ?
C21B C22B H22B 120.2 . . ?
C21B C22B C23B 119.66(18) . . ?
C23B C22B H22B 120.2 . . ?
C18B C23B H23B 119.9 . . ?
C22B C23B C18B 120.12(17) . . ?
C22B C23B H23B 119.9 . . ?
C25B C24B P1B 119.22(13) . . ?
C29B C24B P1B 121.20(13) . . ?
C29B C24B C25B 119.52(15) . . ?
C24B C25B H25B 120.1 . . ?
C26B C25B C24B 119.87(16) . . ?
C26B C25B H25B 120.1 . . ?
C25B C26B H26B 119.9 . . ?
C27B C26B C25B 120.21(17) . . ?
C27B C26B H26B 119.9 . . ?
C26B C27B H27B 119.8 . . ?
C26B C27B C28B 120.32(17) . . ?
C28B C27B H27B 119.8 . . ?
C27B C28B H28B 119.9 . . ?
C27B C28B C29B 120.12(17) . . ?
C29B C28B H28B 119.9 . . ?
C24B C29B H29B 120.0 . . ?
C28B C29B C24B 119.96(17) . . ?
C28B C29B H29B 120.0 . . ?
C1B B1B Cl1B 108.30(11) . . ?
C1B B1B C5B 105.77(13) . . ?
C1B B1B C9B 114.79(13) . . ?
C5B B1B Cl1B 107.23(11) . . ?
C5B B1B C9B 116.54(13) . . ?
C9B B1B Cl1B 103.76(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C12 C13 C14 178.40(12) . . . . ?
P1 C12 C17 C16 -178.22(14) . . . . ?
P1 C18 C19 C20 -175.74(14) . . . . ?
P1 C18 C23 C22 174.61(13) . . . . ?
P1 C24 C25 C26 176.66(12) . . . . ?
P1 C24 C29 C28 -176.33(13) . . . . ?
C1 C2 C3 C4 -40.1(2) . . . . ?
C2 C1 C8 C7 68.13(18) . . . . ?
C2 C1 B1 Cl1 179.03(10) . . . . ?
C2 C1 B1 C5 -66.56(15) . . . . ?
C2 C1 B1 C9 63.05(17) . . . . ?
C2 C3 C4 C5 39.91(19) . . . . ?
C3 C4 C5 C6 69.74(17) . . . . ?
C3 C4 C5 B1 -53.64(17) . . . . ?
C4 C5 C6 C7 -67.08(18) . . . . ?
C4 C5 B1 Cl1 -178.12(10) . . . . ?
C4 C5 B1 C1 66.17(15) . . . . ?
C4 C5 B1 C9 -62.22(17) . . . . ?
C5 C6 C7 C8 -45.2(2) . . . . ?
C6 C5 B1 Cl1 57.23(15) . . . . ?
C6 C5 B1 C1 -58.48(16) . . . . ?
C6 C5 B1 C9 173.13(13) . . . . ?
C6 C7 C8 C1 44.7(2) . . . . ?
C8 C1 C2 C3 -69.79(18) . . . . ?
C8 C1 B1 Cl1 -56.03(15) . . . . ?
C8 C1 B1 C5 58.37(17) . . . . ?
C8 C1 B1 C9 -172.01(13) . . . . ?
C9 C10 C11 P1 161.90(11) . . . . ?
C10 C9 B1 Cl1 -66.09(14) . . . . ?
C10 C9 B1 C1 52.61(19) . . . . ?
C10 C9 B1 C5 176.43(14) . . . . ?
C11 P1 C12 C13 -110.06(13) . . . . ?
C11 P1 C12 C17 66.59(13) . . . . ?
C11 P1 C18 C19 -139.17(14) . . . . ?
C11 P1 C18 C23 45.82(15) . . . . ?
C11 P1 C24 C25 -179.48(12) . . . . ?
C11 P1 C24 C29 -3.12(16) . . . . ?
C12 P1 C11 C10 48.69(13) . . . . ?
C12 P1 C18 C19 -19.40(16) . . . . ?
C12 P1 C18 C23 165.60(12) . . . . ?
C12 P1 C24 C25 61.13(14) . . . . ?
C12 P1 C24 C29 -122.51(14) . . . . ?
C12 C13 C14 C15 -0.4(2) . . . . ?
C13 C12 C17 C16 -1.5(2) . . . . ?
C13 C14 C15 C16 -1.3(2) . . . . ?
C14 C15 C16 C17 1.6(3) . . . . ?
C15 C16 C17 C12 -0.2(3) . . . . ?
C17 C12 C13 C14 1.8(2) . . . . ?
C18 P1 C11 C10 169.29(11) . . . . ?
C18 P1 C12 C13 127.94(13) . . . . ?
C18 P1 C12 C17 -55.41(14) . . . . ?
C18 P1 C24 C25 -57.82(14) . . . . ?
C18 P1 C24 C29 118.54(14) . . . . ?
C18 C19 C20 C21 0.9(3) . . . . ?
C19 C18 C23 C22 -0.5(2) . . . . ?
C19 C20 C21 C22 0.3(3) . . . . ?
C20 C21 C22 C23 -1.6(3) . . . . ?
C21 C22 C23 C18 1.7(3) . . . . ?
C23 C18 C19 C20 -0.8(3) . . . . ?
C24 P1 C11 C10 -72.05(13) . . . . ?
C24 P1 C12 C13 10.66(15) . . . . ?
C24 P1 C12 C17 -172.68(12) . . . . ?
C24 P1 C18 C19 100.09(15) . . . . ?
C24 P1 C18 C23 -74.92(14) . . . . ?
C24 C25 C26 C27 -0.4(2) . . . . ?
C25 C24 C29 C28 0.0(2) . . . . ?
C25 C26 C27 C28 0.4(3) . . . . ?
C26 C27 C28 C29 -0.1(3) . . . . ?
C27 C28 C29 C24 -0.1(3) . . . . ?
C29 C24 C25 C26 0.2(2) . . . . ?
B1 C1 C2 C3 54.29(17) . . . . ?
B1 C1 C8 C7 -53.46(19) . . . . ?
B1 C5 C6 C7 54.18(19) . . . . ?
B1 C9 C10 C11 -170.61(13) . . . . ?
P1B C12B C13B C14B 177.41(13) . . . . ?
P1B C12B C17B C16B -177.01(14) . . . . ?
P1B C18B C19B C20B -176.81(14) . . . . ?
P1B C18B C23B C22B 175.36(12) . . . . ?
P1B C24B C25B C26B 176.96(12) . . . . ?
P1B C24B C29B C28B -176.80(12) . . . . ?
C1B C2B C3B C4B -41.4(2) . . . . ?
C2B C1B C8B C7B 69.1(2) . . . . ?
C2B C1B B1B Cl1B 179.03(11) . . . . ?
C2B C1B B1B C5B -66.28(15) . . . . ?
C2B C1B B1B C9B 63.64(17) . . . . ?
C2B C3B C4B C5B 40.6(2) . . . . ?
C3B C4B C5B C6B 70.11(18) . . . . ?
C3B C4B C5B B1B -53.11(18) . . . . ?
C4B C5B C6B C7B -67.21(19) . . . . ?
C4B C5B B1B Cl1B -179.46(10) . . . . ?
C4B C5B B1B C1B 65.12(15) . . . . ?
C4B C5B B1B C9B -63.79(17) . . . . ?
C5B C6B C7B C8B -44.3(2) . . . . ?
C6B C5B B1B Cl1B 56.22(15) . . . . ?
C6B C5B B1B C1B -59.19(16) . . . . ?
C6B C5B B1B C9B 171.90(13) . . . . ?
C6B C7B C8B C1B 43.4(2) . . . . ?
C8B C1B C2B C3B -68.67(19) . . . . ?
C8B C1B B1B Cl1B -56.37(16) . . . . ?
C8B C1B B1B C5B 58.31(17) . . . . ?
C8B C1B B1B C9B -171.76(13) . . . . ?
C9B C10B C11B P1B 165.56(11) . . . . ?
C10B C9B B1B Cl1B -67.81(14) . . . . ?
C10B C9B B1B C1B 50.18(18) . . . . ?
C10B C9B B1B C5B 174.59(13) . . . . ?
C11B P1B C12B C13B -111.61(14) . . . . ?
C11B P1B C12B C17B 64.51(14) . . . . ?
C11B P1B C18B C19B -140.22(13) . . . . ?
C11B P1B C18B C23B 43.63(15) . . . . ?
C11B P1B C24B C25B -179.35(12) . . . . ?
C11B P1B C24B C29B -2.34(15) . . . . ?
C12B P1B C11B C10B 48.33(13) . . . . ?
C12B P1B C18B C19B -21.44(16) . . . . ?
C12B P1B C18B C23B 162.41(12) . . . . ?
C12B P1B C24B C25B 61.51(14) . . . . ?
C12B P1B C24B C29B -121.48(13) . . . . ?
C12B C13B C14B C15B -0.7(2) . . . . ?
C13B C12B C17B C16B -0.8(2) . . . . ?
C13B C14B C15B C16B -0.6(2) . . . . ?
C14B C15B C16B C17B 1.2(3) . . . . ?
C15B C16B C17B C12B -0.5(3) . . . . ?
C17B C12B C13B C14B 1.4(2) . . . . ?
C18B P1B C11B C10B 167.87(11) . . . . ?
C18B P1B C12B C13B 127.30(14) . . . . ?
C18B P1B C12B C17B -56.58(14) . . . . ?
C18B P1B C24B C25B -57.57(14) . . . . ?
C18B P1B C24B C29B 119.44(14) . . . . ?
C18B C19B C20B C21B 1.1(3) . . . . ?
C19B C18B C23B C22B -0.8(2) . . . . ?
C19B C20B C21B C22B 0.0(3) . . . . ?
C20B C21B C22B C23B -1.6(3) . . . . ?
C21B C22B C23B C18B 2.0(3) . . . . ?
C23B C18B C19B C20B -0.7(3) . . . . ?
C24B P1B C11B C10B -72.63(13) . . . . ?
C24B P1B C12B C13B 9.06(16) . . . . ?
C24B P1B C12B C17B -174.83(12) . . . . ?
C24B P1B C18B C19B 98.74(14) . . . . ?
C24B P1B C18B C23B -77.41(14) . . . . ?
C24B C25B C26B C27B -0.2(2) . . . . ?
C25B C24B C29B C28B 0.2(2) . . . . ?
C25B C26B C27B C28B 0.5(3) . . . . ?
C26B C27B C28B C29B -0.4(3) . . . . ?
C27B C28B C29B C24B 0.0(3) . . . . ?
C29B C24B C25B C26B -0.1(2) . . . . ?
B1B C1B C2B C3B 54.96(18) . . . . ?
B1B C1B C8B C7B -52.3(2) . . . . ?
B1B C5B C6B C7B 54.02(19) . . . . ?
B1B C9B C10B C11B -174.81(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5334(9)
2 0.4666(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_2
_database_code_depnum_ccdc_archive 'CCDC 2191005'
loop_
_audit_author_name
_audit_author_address
'Gulzar Ahmad Bhat'
;Department of Chemistry Texas A and M University, College Station Texas USA
India
;
_audit_update_record             
;
2022-07-18 deposited with the CCDC.	2022-10-28 downloaded from the CCDC.
;
_audit_creation_date             2022-04-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(Br), C29 H37 B O P'
_chemical_formula_sum            'C29 H37 B Br0.50 O P'
_chemical_formula_weight         483.32
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.0310(3)
_cell_length_b                   12.2645(4)
_cell_length_c                   12.4476(4)
_cell_angle_alpha                69.3050(10)
_cell_angle_beta                 66.3040(10)
_cell_angle_gamma                73.1480(10)
_cell_volume                     1292.08(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9804
_cell_measurement_temperature    110.00
_cell_measurement_theta_max      30.530
_cell_measurement_theta_min      2.210
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.836
_exptl_absorpt_coefficient_mu    0.899
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1335 before and 0.0659 after correction.
The Ratio of minimum to maximum transmission is 0.9180.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             513
_exptl_crystal_size_max          0.207
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.027
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            65447
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.566
_diffrn_reflns_theta_min         1.802
_diffrn_ambient_temperature      110.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Quest (PHOTON III)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6607
_reflns_number_total             7896
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         7896
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0349
_refine_ls_restrained_S_all      1.085
_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)+(0.0662P)²+0.1626P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1055
_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 O(H,H) groups
2. Others
 Fixed Sof: Br1(0.5)
3.a Riding coordinates:
 O1(H1A,H1B)
3.b Ternary CH refined with riding coordinates:
 C1(H1), C5(H5)
3.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B),
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B)
3.d Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20),
 C21(H21), C22(H22), C23(H23), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.62045(3) 0.63593(2) -0.02553(2) 0.01967(7) Uani 0.5 1 d . . P . .
P1 P 0.15043(3) 0.74904(2) 0.27447(2) 0.01274(7) Uani 1 1 d . . . . .
O1 O 0.60693(9) 0.37894(7) 0.12243(7) 0.01610(16) Uani 1 1 d . . . . .
H1A H 0.617719 0.453222 0.082774 0.024 Uiso 1 1 d R U . . .
H1B H 0.541609 0.365622 0.103464 0.024 Uiso 1 1 d R U . . .
C1 C 0.73257(12) 0.28177(10) 0.29192(10) 0.0162(2) Uani 1 1 d . . . . .
H1 H 0.798665 0.342411 0.252491 0.019 Uiso 1 1 calc R U . . .
C2 C 0.70034(13) 0.24604(11) 0.43107(11) 0.0216(2) Uani 1 1 d . . . . .
H2A H 0.792275 0.200342 0.447789 0.026 Uiso 1 1 calc R U . . .
H2B H 0.674027 0.319013 0.457489 0.026 Uiso 1 1 calc R U . . .
C3 C 0.57590(14) 0.17203(13) 0.50938(11) 0.0261(3) Uani 1 1 d . . . . .
H3A H 0.617408 0.088258 0.509550 0.031 Uiso 1 1 calc R U . . .
H3B H 0.542572 0.176521 0.594368 0.031 Uiso 1 1 calc R U . . .
C4 C 0.44065(13) 0.20992(12) 0.46751(11) 0.0240(3) Uani 1 1 d . . . . .
H4A H 0.377841 0.279792 0.496097 0.029 Uiso 1 1 calc R U . . .
H4B H 0.382131 0.145125 0.507193 0.029 Uiso 1 1 calc R U . . .
C5 C 0.47704(12) 0.24068(10) 0.32894(11) 0.0180(2) Uani 1 1 d . . . . .
H5 H 0.382476 0.274349 0.310836 0.022 Uiso 1 1 calc R U . . .
C6 C 0.80890(13) 0.17702(10) 0.23555(11) 0.0207(2) Uani 1 1 d . . . . .
H6A H 0.838573 0.207705 0.145745 0.025 Uiso 1 1 calc R U . . .
H6B H 0.900051 0.139209 0.256570 0.025 Uiso 1 1 calc R U . . .
C7 C 0.71299(15) 0.08263(11) 0.27729(12) 0.0248(3) Uani 1 1 d . . . . .
H7A H 0.708289 0.035268 0.361301 0.030 Uiso 1 1 calc R U . . .
H7B H 0.760877 0.028617 0.223971 0.030 Uiso 1 1 calc R U . . .
C8 C 0.55466(14) 0.13408(11) 0.27491(12) 0.0234(2) Uani 1 1 d . . . . .
H8A H 0.494257 0.070596 0.320442 0.028 Uiso 1 1 calc R U . . .
H8B H 0.557476 0.158529 0.189341 0.028 Uiso 1 1 calc R U . . .
C9 C 0.50327(12) 0.46648(10) 0.30525(10) 0.0166(2) Uani 1 1 d . . . . .
H9A H 0.494869 0.452916 0.390819 0.020 Uiso 1 1 calc R U . . .
H9B H 0.571525 0.523662 0.253532 0.020 Uiso 1 1 calc R U . . .
C10 C 0.35003(12) 0.52331(10) 0.29248(11) 0.0178(2) Uani 1 1 d . . . . .
H10A H 0.342552 0.505915 0.223456 0.021 Uiso 1 1 calc R U . . .
H10B H 0.272022 0.490280 0.367717 0.021 Uiso 1 1 calc R U . . .
C11 C 0.32886(12) 0.65767(10) 0.27019(11) 0.0175(2) Uani 1 1 d . . . . .
H11A H 0.400393 0.688417 0.189209 0.021 Uiso 1 1 calc R U . . .
H11B H 0.358160 0.670740 0.331136 0.021 Uiso 1 1 calc R U . . .
C12 C 0.04666(12) 0.69496(9) 0.22181(10) 0.0143(2) Uani 1 1 d . . . . .
C13 C 0.11523(13) 0.65793(10) 0.11529(10) 0.0179(2) Uani 1 1 d . . . . .
H13 H 0.217197 0.660189 0.071242 0.021 Uiso 1 1 calc R U . . .
C14 C 0.03351(14) 0.61780(11) 0.07416(11) 0.0206(2) Uani 1 1 d . . . . .
H14 H 0.079734 0.592606 0.001662 0.025 Uiso 1 1 calc R U . . .
C15 C -0.11573(14) 0.61428(11) 0.13855(11) 0.0216(2) Uani 1 1 d . . . . .
H15 H -0.171291 0.587071 0.109803 0.026 Uiso 1 1 calc R U . . .
C16 C -0.18329(14) 0.65037(12) 0.24442(12) 0.0245(3) Uani 1 1 d . . . . .
H16 H -0.285009 0.647069 0.288634 0.029 Uiso 1 1 calc R U . . .
C17 C -0.10331(12) 0.69144(11) 0.28651(11) 0.0202(2) Uani 1 1 d . . . . .
H17 H -0.150272 0.716957 0.358803 0.024 Uiso 1 1 calc R U . . .
C18 C 0.19029(12) 0.89262(9) 0.17852(10) 0.0148(2) Uani 1 1 d . . . . .
C19 C 0.14693(14) 0.94867(11) 0.07640(12) 0.0228(2) Uani 1 1 d . . . . .
H19 H 0.087723 0.913974 0.058554 0.027 Uiso 1 1 calc R U . . .
C20 C 0.19049(17) 1.05558(12) 0.00057(13) 0.0283(3) Uani 1 1 d . . . . .
H20 H 0.159917 1.094576 -0.068708 0.034 Uiso 1 1 calc R U . . .
C21 C 0.27880(14) 1.10587(11) 0.02566(12) 0.0235(2) Uani 1 1 d . . . . .
H21 H 0.308792 1.178842 -0.026700 0.028 Uiso 1 1 calc R U . . .
C22 C 0.32281(14) 1.04971(11) 0.12665(12) 0.0216(2) Uani 1 1 d . . . . .
H22 H 0.383303 1.084062 0.143486 0.026 Uiso 1 1 calc R U . . .
C23 C 0.27902(13) 0.94337(11) 0.20354(11) 0.0198(2) Uani 1 1 d . . . . .
H23 H 0.309189 0.905039 0.273091 0.024 Uiso 1 1 calc R U . . .
C24 C 0.04373(11) 0.75751(10) 0.42702(10) 0.0145(2) Uani 1 1 d . . . . .
C25 C -0.03320(12) 0.86572(10) 0.45083(10) 0.0167(2) Uani 1 1 d . . . . .
H25 H -0.030923 0.936170 0.385966 0.020 Uiso 1 1 calc R U . . .
C26 C -0.11333(12) 0.86927(11) 0.57069(11) 0.0204(2) Uani 1 1 d . . . . .
H26 H -0.165119 0.942761 0.587759 0.024 Uiso 1 1 calc R U . . .
C27 C -0.11819(13) 0.76653(12) 0.66532(11) 0.0209(2) Uani 1 1 d . . . . .
H27 H -0.172772 0.769966 0.746885 0.025 Uiso 1 1 calc R U . . .
C28 C -0.04363(13) 0.65855(11) 0.64145(11) 0.0214(2) Uani 1 1 d . . . . .
H28 H -0.048448 0.588086 0.706455 0.026 Uiso 1 1 calc R U . . .
C29 C 0.03785(13) 0.65366(10) 0.52266(11) 0.0193(2) Uani 1 1 d . . . . .
H29 H 0.089615 0.579930 0.506193 0.023 Uiso 1 1 calc R U . . .
B1 B 0.57670(13) 0.34233(11) 0.26886(11) 0.0139(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C11 1.8068(11) . ?
P1 C12 1.7914(11) . ?
P1 C18 1.7959(11) . ?
P1 C24 1.7898(11) . ?
O1 H1A 0.8841 . ?
O1 H1B 0.8517 . ?
O1 B1 1.6345(14) . ?
C1 H1 1.0000 . ?
C1 C2 1.5466(16) . ?
C1 C6 1.5375(16) . ?
C1 B1 1.6173(16) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.5446(18) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.5362(18) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.5378(17) . ?
C5 H5 1.0000 . ?
C5 C8 1.5422(18) . ?
C5 B1 1.6048(16) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.5345(18) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.5379(18) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.5397(15) . ?
C9 B1 1.6233(16) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.5358(16) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.3959(15) . ?
C12 C17 1.3975(15) . ?
C13 H13 0.9500 . ?
C13 C14 1.3878(17) . ?
C14 H14 0.9500 . ?
C14 C15 1.3907(17) . ?
C15 H15 0.9500 . ?
C15 C16 1.3828(18) . ?
C16 H16 0.9500 . ?
C16 C17 1.3894(17) . ?
C17 H17 0.9500 . ?
C18 C19 1.3895(16) . ?
C18 C23 1.3992(16) . ?
C19 H19 0.9500 . ?
C19 C20 1.3882(17) . ?
C20 H20 0.9500 . ?
C20 C21 1.3921(18) . ?
C21 H21 0.9500 . ?
C21 C22 1.3811(18) . ?
C22 H22 0.9500 . ?
C22 C23 1.3863(17) . ?
C23 H23 0.9500 . ?
C24 C25 1.3946(15) . ?
C24 C29 1.3995(16) . ?
C25 H25 0.9500 . ?
C25 C26 1.3913(16) . ?
C26 H26 0.9500 . ?
C26 C27 1.3849(18) . ?
C27 H27 0.9500 . ?
C27 C28 1.3880(18) . ?
C28 H28 0.9500 . ?
C28 C29 1.3859(16) . ?
C29 H29 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 P1 C11 113.06(5) . . ?
C12 P1 C18 110.81(5) . . ?
C18 P1 C11 104.97(5) . . ?
C24 P1 C11 109.82(5) . . ?
C24 P1 C12 108.30(5) . . ?
C24 P1 C18 109.84(5) . . ?
H1A O1 H1B 106.1 . . ?
B1 O1 H1A 115.9 . . ?
B1 O1 H1B 114.5 . . ?
C2 C1 H1 108.4 . . ?
C2 C1 B1 107.21(9) . . ?
C6 C1 H1 108.4 . . ?
C6 C1 C2 113.03(9) . . ?
C6 C1 B1 111.32(9) . . ?
B1 C1 H1 108.4 . . ?
C1 C2 H2A 108.4 . . ?
C1 C2 H2B 108.4 . . ?
H2A C2 H2B 107.4 . . ?
C3 C2 C1 115.58(10) . . ?
C3 C2 H2A 108.4 . . ?
C3 C2 H2B 108.4 . . ?
C2 C3 H3A 108.5 . . ?
C2 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
C4 C3 C2 115.18(10) . . ?
C4 C3 H3A 108.5 . . ?
C4 C3 H3B 108.5 . . ?
C3 C4 H4A 108.6 . . ?
C3 C4 H4B 108.6 . . ?
C3 C4 C5 114.81(10) . . ?
H4A C4 H4B 107.5 . . ?
C5 C4 H4A 108.6 . . ?
C5 C4 H4B 108.6 . . ?
C4 C5 H5 108.2 . . ?
C4 C5 C8 114.06(10) . . ?
C4 C5 B1 106.58(10) . . ?
C8 C5 H5 108.2 . . ?
C8 C5 B1 111.35(9) . . ?
B1 C5 H5 108.2 . . ?
C1 C6 H6A 108.7 . . ?
C1 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C7 C6 C1 114.27(10) . . ?
C7 C6 H6A 108.7 . . ?
C7 C6 H6B 108.7 . . ?
C6 C7 H7A 108.8 . . ?
C6 C7 H7B 108.8 . . ?
C6 C7 C8 113.66(10) . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
C5 C8 H8A 108.5 . . ?
C5 C8 H8B 108.5 . . ?
C7 C8 C5 115.30(10) . . ?
C7 C8 H8A 108.5 . . ?
C7 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
H9A C9 H9B 107.4 . . ?
C10 C9 H9A 108.3 . . ?
C10 C9 H9B 108.3 . . ?
C10 C9 B1 115.79(9) . . ?
B1 C9 H9A 108.3 . . ?
B1 C9 H9B 108.3 . . ?
C9 C10 H10A 109.9 . . ?
C9 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
C11 C10 C9 108.90(9) . . ?
C11 C10 H10A 109.9 . . ?
C11 C10 H10B 109.9 . . ?
P1 C11 H11A 107.2 . . ?
P1 C11 H11B 107.2 . . ?
C10 C11 P1 120.40(8) . . ?
C10 C11 H11A 107.2 . . ?
C10 C11 H11B 107.2 . . ?
H11A C11 H11B 106.9 . . ?
C13 C12 P1 119.95(8) . . ?
C13 C12 C17 120.10(10) . . ?
C17 C12 P1 119.94(8) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.58(10) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.32(11) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.02(11) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.41(11) . . ?
C17 C16 H16 119.8 . . ?
C12 C17 H17 120.2 . . ?
C16 C17 C12 119.57(11) . . ?
C16 C17 H17 120.2 . . ?
C19 C18 P1 122.36(9) . . ?
C19 C18 C23 119.91(10) . . ?
C23 C18 P1 117.50(9) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.72(11) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.26(12) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.02(11) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.23(11) . . ?
C23 C22 H22 119.9 . . ?
C18 C23 H23 120.1 . . ?
C22 C23 C18 119.87(11) . . ?
C22 C23 H23 120.1 . . ?
C25 C24 P1 120.76(8) . . ?
C25 C24 C29 120.18(10) . . ?
C29 C24 P1 119.07(8) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 C24 119.22(11) . . ?
C26 C25 H25 120.4 . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.52(11) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.26(11) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 119.92(11) . . ?
C29 C28 H28 120.0 . . ?
C24 C29 H29 120.1 . . ?
C28 C29 C24 119.89(11) . . ?
C28 C29 H29 120.1 . . ?
C1 B1 O1 108.31(8) . . ?
C1 B1 C9 114.02(9) . . ?
C5 B1 O1 105.95(9) . . ?
C5 B1 C1 106.57(9) . . ?
C5 B1 C9 117.40(9) . . ?
C9 B1 O1 103.99(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C12 C13 C14 -179.05(9) . . . . ?
P1 C12 C17 C16 179.42(10) . . . . ?
P1 C18 C19 C20 -175.16(10) . . . . ?
P1 C18 C23 C22 174.93(9) . . . . ?
P1 C24 C25 C26 -179.09(9) . . . . ?
P1 C24 C29 C28 179.69(9) . . . . ?
C1 C2 C3 C4 -39.95(16) . . . . ?
C1 C6 C7 C8 46.12(15) . . . . ?
C2 C1 C6 C7 66.18(13) . . . . ?
C2 C1 B1 O1 -179.00(9) . . . . ?
C2 C1 B1 C5 -65.39(11) . . . . ?
C2 C1 B1 C9 65.77(12) . . . . ?
C2 C3 C4 C5 42.24(17) . . . . ?
C3 C4 C5 C8 67.05(14) . . . . ?
C3 C4 C5 B1 -56.24(14) . . . . ?
C4 C5 C8 C7 -68.28(13) . . . . ?
C4 C5 B1 O1 -177.04(9) . . . . ?
C4 C5 B1 C1 67.74(11) . . . . ?
C4 C5 B1 C9 -61.49(12) . . . . ?
C6 C1 C2 C3 -71.51(13) . . . . ?
C6 C1 B1 O1 -54.91(11) . . . . ?
C6 C1 B1 C5 58.70(11) . . . . ?
C6 C1 B1 C9 -170.14(9) . . . . ?
C6 C7 C8 C5 -45.15(15) . . . . ?
C8 C5 B1 O1 57.99(11) . . . . ?
C8 C5 B1 C1 -57.23(12) . . . . ?
C8 C5 B1 C9 173.54(10) . . . . ?
C9 C10 C11 P1 -170.39(8) . . . . ?
C10 C9 B1 O1 65.99(11) . . . . ?
C10 C9 B1 C1 -176.26(9) . . . . ?
C10 C9 B1 C5 -50.63(14) . . . . ?
C11 P1 C12 C13 -45.47(11) . . . . ?
C11 P1 C12 C17 135.41(10) . . . . ?
C11 P1 C18 C19 120.85(10) . . . . ?
C11 P1 C18 C23 -53.65(10) . . . . ?
C11 P1 C24 C25 134.21(9) . . . . ?
C11 P1 C24 C29 -46.04(11) . . . . ?
C12 P1 C11 C10 -32.75(11) . . . . ?
C12 P1 C18 C19 -1.52(12) . . . . ?
C12 P1 C18 C23 -176.02(9) . . . . ?
C12 P1 C24 C25 -101.89(10) . . . . ?
C12 P1 C24 C29 77.86(10) . . . . ?
C12 C13 C14 C15 -0.07(18) . . . . ?
C13 C12 C17 C16 0.30(18) . . . . ?
C13 C14 C15 C16 -0.29(18) . . . . ?
C14 C15 C16 C17 0.66(19) . . . . ?
C15 C16 C17 C12 -0.7(2) . . . . ?
C17 C12 C13 C14 0.06(17) . . . . ?
C18 P1 C11 C10 -153.65(9) . . . . ?
C18 P1 C12 C13 72.05(10) . . . . ?
C18 P1 C12 C17 -107.06(10) . . . . ?
C18 P1 C24 C25 19.26(11) . . . . ?
C18 P1 C24 C29 -161.00(9) . . . . ?
C18 C19 C20 C21 0.8(2) . . . . ?
C19 C18 C23 C22 0.29(17) . . . . ?
C19 C20 C21 C22 -0.3(2) . . . . ?
C20 C21 C22 C23 -0.2(2) . . . . ?
C21 C22 C23 C18 0.19(18) . . . . ?
C23 C18 C19 C20 -0.79(19) . . . . ?
C24 P1 C11 C10 88.33(10) . . . . ?
C24 P1 C12 C13 -167.41(9) . . . . ?
C24 P1 C12 C17 13.47(11) . . . . ?
C24 P1 C18 C19 -121.14(10) . . . . ?
C24 P1 C18 C23 64.37(10) . . . . ?
C24 C25 C26 C27 -0.71(17) . . . . ?
C25 C24 C29 C28 -0.56(17) . . . . ?
C25 C26 C27 C28 -0.35(18) . . . . ?
C26 C27 C28 C29 0.97(18) . . . . ?
C27 C28 C29 C24 -0.51(18) . . . . ?
C29 C24 C25 C26 1.16(16) . . . . ?
B1 C1 C2 C3 51.54(13) . . . . ?
B1 C1 C6 C7 -54.56(13) . . . . ?
B1 C5 C8 C7 52.39(13) . . . . ?
B1 C9 C10 C11 -153.51(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

#===END
