# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_cb_ph_p_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2173029'
loop_
_audit_author_name
_audit_author_address
'Li Wang'
;Fuzhou University
China
;
_audit_update_record             
;
2023-07-30 deposited with the CCDC.	2023-08-02 downloaded from the CCDC.
;
_audit_creation_date             2023-07-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_chemical_formula_moiety         'C34 H33 B10 P'
_chemical_formula_sum            'C34 H33 B10 P'
_chemical_formula_weight         580.857
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   8.615(5)
_cell_length_b                   11.155(6)
_cell_length_c                   17.890(11)
_cell_angle_alpha                80.41(3)
_cell_angle_beta                 79.43(3)
_cell_angle_gamma                67.43(3)
_cell_volume                     1551.9(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8073
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      23.973
_cell_measurement_theta_min      2.327
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7179
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1443 before and 0.0728 after correction.
The Ratio of minimum to maximum transmission is 0.9631.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'light white'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_description       block
_exptl_crystal_F_000             604.385
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_Laue_measured_fraction_full 0.9993
_diffrn_reflns_Laue_measured_fraction_max 0.9959
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            48288
_diffrn_reflns_point_group_measured_fraction_full 0.9993
_diffrn_reflns_point_group_measured_fraction_max 0.9959
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         2.20
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9993
_diffrn_measured_fraction_theta_max 0.9959
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                4151
_reflns_number_total             6346
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.3166
_refine_diff_density_min         -0.3998
_refine_diff_density_rms         0.0764
_refine_ls_d_res_high            0.7986
_refine_ls_d_res_low             9.2769
_refine_ls_extinction_coef       0.0071(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0606
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    66
_refine_ls_number_parameters     407
_refine_ls_number_reflns         6346
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0474
_refine_ls_restrained_S_all      1.0606
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0480P)²+0.2741P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1200
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C22(H22), C16(H16), C33(H33), C30(H30), C5(H5), C11(H11), C24(H24), C17(H17),
 C7(H7), C27(H27), C25(H25), C31(H31), C32(H32), C26(H26), C4(H4), C10(H10),
 C9(H9), C19(H19), C20(H20), C1(H1), C8(H8), C3(H3), C2(H2a)
2.b Boron cage BH refined with riding coordinates:
 B3(H3a), B6(H6), B10(H10a), B2(H2), B1(H1a), B7(H7a), B4(H4a), B5(H5a),
 B8(H8a), B9(H9a)
;
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_refinement_flags_posn
P1 P 0.71026(7) 0.52124(5) 0.19282(3) 0.03877(17) Uani 1.000000 .
C28 C 0.5589(3) 0.04819(17) 0.64465(10) 0.0362(5) Uani 1.000000 .
C29 C 0.4672(2) 0.10854(17) 0.57945(10) 0.0362(5) Uani 1.000000 .
C23 C 0.7039(3) 0.07322(17) 0.64979(10) 0.0384(5) Uani 1.000000 .
C34 C 0.5294(3) 0.18840(17) 0.52105(10) 0.0374(5) Uani 1.000000 .
C14 C 0.9635(2) 0.52109(17) 0.29075(10) 0.0351(5) Uani 1.000000 .
C13 C 0.8906(2) 0.57159(17) 0.20273(10) 0.0350(5) Uani 1.000000 .
C15 C 0.8875(2) 0.43897(17) 0.35018(10) 0.0348(5) Uani 1.000000 .
C18 C 0.7519(3) 0.28873(18) 0.46562(10) 0.0385(5) Uani 1.000000 .
C21 C 0.6815(3) 0.20855(18) 0.52735(10) 0.0397(5) Uani 1.000000 .
C6 C 0.6204(2) 0.63902(18) 0.11307(11) 0.0389(5) Uani 1.000000 .
C22 C 0.7608(3) 0.15452(19) 0.59011(11) 0.0432(5) Uani 1.000000 .
H22 H 0.8564(3) 0.17114(19) 0.59447(11) 0.0518(6) Uiso 1.000000 R
C12 C 0.8124(3) 0.36616(18) 0.15073(10) 0.0393(5) Uani 1.000000 .
C16 C 0.9164(3) 0.31081(18) 0.34314(11) 0.0427(5) Uani 1.000000 .
H16 H 0.9827(3) 0.27298(18) 0.29987(11) 0.0513(6) Uiso 1.000000 R
C33 C 0.4382(3) 0.24610(19) 0.45841(11) 0.0450(5) Uani 1.000000 .
H33 H 0.4772(3) 0.29860(19) 0.41977(11) 0.0540(6) Uiso 1.000000 R
C30 C 0.3190(3) 0.09090(19) 0.57147(11) 0.0448(5) Uani 1.000000 .
H30 H 0.2773(3) 0.03879(19) 0.60925(11) 0.0537(6) Uiso 1.000000 R
C5 C 0.5193(3) 0.7655(2) 0.12975(12) 0.0456(5) Uani 1.000000 .
H5 H 0.5025(3) 0.7868(2) 0.17945(12) 0.0547(6) Uiso 1.000000 R
C11 C 0.9409(3) 0.33646(19) 0.08913(11) 0.0475(5) Uani 1.000000 .
H11 H 0.9859(3) 0.39924(19) 0.06600(11) 0.0570(7) Uiso 1.000000 R
C24 C 0.7930(3) 0.01545(18) 0.71310(11) 0.0459(5) Uani 1.000000 .
H24 H 0.8885(3) 0.03272(18) 0.71688(11) 0.0550(6) Uiso 1.000000 R
C17 C 0.8481(3) 0.23805(19) 0.39956(11) 0.0460(5) Uani 1.000000 .
H17 H 0.8674(3) 0.15230(19) 0.39295(11) 0.0552(6) Uiso 1.000000 R
C7 C 0.7492(3) 0.26905(19) 0.18352(12) 0.0476(5) Uani 1.000000 .
H7 H 0.6636(3) 0.28559(19) 0.22478(12) 0.0571(6) Uiso 1.000000 R
C27 C 0.5101(3) -0.0364(2) 0.70330(11) 0.0479(6) Uani 1.000000 .
H27 H 0.4149(3) -0.0549(2) 0.70080(11) 0.0575(7) Uiso 1.000000 R
C25 C 0.7410(3) -0.06553(19) 0.76898(11) 0.0491(6) Uani 1.000000 .
H25 H 0.8007(3) -0.10306(19) 0.81057(11) 0.0589(7) Uiso 1.000000 R
C31 C 0.2341(3) 0.1480(2) 0.50974(12) 0.0508(6) Uani 1.000000 .
H31 H 0.1363(3) 0.1343(2) 0.50566(12) 0.0610(7) Uiso 1.000000 R
C32 C 0.2942(3) 0.2267(2) 0.45317(12) 0.0523(6) Uani 1.000000 .
H32 H 0.2357(3) 0.2665(2) 0.41140(12) 0.0627(7) Uiso 1.000000 R
C26 C 0.5992(3) -0.0916(2) 0.76360(12) 0.0530(6) Uani 1.000000 .
H26 H 0.5645(3) -0.1474(2) 0.80150(12) 0.0635(7) Uiso 1.000000 R
C4 C 0.4436(3) 0.8596(2) 0.07354(13) 0.0538(6) Uani 1.000000 .
H4 H 0.3788(3) 0.9442(2) 0.08531(13) 0.0646(7) Uiso 1.000000 R
C10 C 1.0027(3) 0.2164(2) 0.06175(12) 0.0526(6) Uani 1.000000 .
H10 H 1.0885(3) 0.1988(2) 0.02056(12) 0.0631(7) Uiso 1.000000 R
C9 C 0.9376(3) 0.1223(2) 0.09526(14) 0.0580(6) Uani 1.000000 .
H9 H 0.9792(3) 0.0412(2) 0.07676(14) 0.0696(8) Uiso 1.000000 R
C19 C 0.7277(3) 0.4160(2) 0.47304(12) 0.0549(6) Uani 1.000000 .
H19 H 0.6662(3) 0.4525(2) 0.51742(12) 0.0659(7) Uiso 1.000000 R
C20 C 0.7926(3) 0.4904(2) 0.41616(11) 0.0539(6) Uani 1.000000 .
H20 H 0.7720(3) 0.5765(2) 0.42239(11) 0.0647(7) Uiso 1.000000 R
C1 C 0.6354(3) 0.6095(2) 0.03943(12) 0.0554(6) Uani 1.000000 .
H1 H 0.6993(3) 0.5251(2) 0.02706(12) 0.0665(7) Uiso 1.000000 R
C8 C 0.8114(3) 0.1486(2) 0.15593(14) 0.0585(6) Uani 1.000000 .
H8 H 0.7674(3) 0.0851(2) 0.17865(14) 0.0702(8) Uiso 1.000000 R
C3 C 0.4633(3) 0.8292(2) 0.00066(13) 0.0612(7) Uani 1.000000 .
H3 H 0.4138(3) 0.8931(2) -0.03740(13) 0.0735(8) Uiso 1.000000 R
B3 B 0.8346(3) 0.6812(2) 0.27059(13) 0.0395(6) Uani 1.000000 .
H3a H 0.7043(3) 0.7243(2) 0.29919(13) 0.0475(7) Uiso 1.000000 R
B6 B 1.0903(3) 0.4562(2) 0.20990(12) 0.0375(5) Uani 1.000000 .
H6 H 1.1247(3) 0.3541(2) 0.19966(12) 0.0451(6) Uiso 1.000000 R
B10 B 0.9732(3) 0.7676(2) 0.24434(14) 0.0461(6) Uani 1.000000 .
H10a H 0.9329(3) 0.8696(2) 0.25608(14) 0.0553(7) Uiso 1.000000 R
B2 B 0.8946(3) 0.7254(2) 0.17271(13) 0.0428(6) Uani 1.000000 .
H2 H 0.8032(3) 0.7997(2) 0.13751(13) 0.0514(7) Uiso 1.000000 R
B1 B 1.0525(3) 0.5854(2) 0.13497(13) 0.0411(6) Uani 1.000000 .
H1a H 1.0644(3) 0.5678(2) 0.07512(13) 0.0493(7) Uiso 1.000000 R
C2 C 0.5566(4) 0.7041(2) -0.01588(13) 0.0711(8) Uani 1.000000 .
H2a H 0.5670(4) 0.6825(2) -0.06505(13) 0.0854(9) Uiso 1.000000 R
B7 B 1.2322(3) 0.5410(2) 0.18266(13) 0.0454(6) Uani 1.000000 .
H7a H 1.3616(3) 0.4945(2) 0.15400(13) 0.0544(7) Uiso 1.000000 R
B4 B 1.0158(3) 0.6383(2) 0.31841(14) 0.0437(6) Uani 1.000000 .
H4a H 1.0042(3) 0.6552(2) 0.37838(14) 0.0525(7) Uiso 1.000000 R
B5 B 1.1735(3) 0.4986(2) 0.28059(13) 0.0425(6) Uani 1.000000 .
H5a H 1.2645(3) 0.4240(2) 0.31582(13) 0.0510(7) Uiso 1.000000 R
B8 B 1.1099(3) 0.7083(2) 0.15992(14) 0.0452(6) Uani 1.000000 .
H8a H 1.1599(3) 0.7712(2) 0.11650(14) 0.0543(7) Uiso 1.000000 R
B9 B 1.1845(3) 0.6550(2) 0.25001(14) 0.0468(6) Uani 1.000000 .
H9a H 1.2828(3) 0.6836(2) 0.26502(14) 0.0562(7) Uiso 1.000000 R


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 C13 1.888(2) . ?
P1 C6 1.833(2) . ?
P1 C12 1.832(2) . ?
C28 C29 1.451(3) . ?
C28 C23 1.402(3) . ?
C28 C27 1.407(3) . ?
C29 C34 1.423(3) . ?
C29 C30 1.399(3) . ?
C23 C22 1.425(3) . ?
C23 C24 1.408(3) . ?
C34 C21 1.438(3) . ?
C34 C33 1.408(3) . ?
C14 C13 1.728(3) . ?
C14 C15 1.510(3) . ?
C14 B3 1.722(3) . ?
C14 B6 1.724(3) . ?
C14 B4 1.705(3) . ?
C14 B5 1.708(3) . ?
C13 B3 1.740(3) . ?
C13 B6 1.720(3) . ?
C13 B2 1.722(3) . ?
C13 B1 1.709(3) . ?
C15 C16 1.377(3) . ?
C15 C20 1.379(3) . ?
C18 C21 1.493(3) . ?
C18 C17 1.381(3) . ?
C18 C19 1.379(3) . ?
C21 C22 1.353(3) . ?
C6 C5 1.393(3) . ?
C6 C1 1.382(3) . ?
C22 H22 0.9300 . ?
C12 C11 1.394(3) . ?
C12 C7 1.392(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.378(3) . ?
C33 H33 0.9300 . ?
C33 C32 1.359(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.366(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.378(3) . ?
C11 H11 0.9300 . ?
C11 C10 1.376(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.365(3) . ?
C17 H17 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.381(3) . ?
C27 H27 0.9300 . ?
C27 C26 1.361(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.382(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.387(3) . ?
C32 H32 0.9300 . ?
C26 H26 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.366(3) . ?
C10 H10 0.9300 . ?
C10 C9 1.376(3) . ?
C9 H9 0.9300 . ?
C9 C8 1.369(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.380(3) . ?
C20 H20 0.9300 . ?
C1 H1 0.9300 . ?
C1 C2 1.379(3) . ?
C8 H8 0.9300 . ?
C3 H3 0.9300 . ?
C3 C2 1.368(3) . ?
B3 H3a 1.1000 . ?
B3 B10 1.761(3) . ?
B3 B2 1.775(3) . ?
B3 B4 1.783(4) . ?
B6 H6 1.1000 . ?
B6 B1 1.771(3) . ?
B6 B7 1.772(3) . ?
B6 B5 1.769(3) . ?
B10 H10a 1.1000 . ?
B10 B2 1.757(4) . ?
B10 B4 1.762(3) . ?
B10 B8 1.785(4) . ?
B10 B9 1.781(4) . ?
B2 H2 1.1000 . ?
B2 B1 1.769(3) . ?
B2 B8 1.766(4) . ?
B1 H1a 1.1000 . ?
B1 B7 1.767(4) . ?
B1 B8 1.769(4) . ?
C2 H2a 0.9300 . ?
B7 H7a 1.1000 . ?
B7 B5 1.769(3) . ?
B7 B8 1.775(3) . ?
B7 B9 1.779(4) . ?
B4 H4a 1.1000 . ?
B4 B5 1.766(3) . ?
B4 B9 1.768(4) . ?
B5 H5a 1.1000 . ?
B5 B9 1.772(3) . ?
B8 H8a 1.1000 . ?
B8 B9 1.770(4) . ?
B9 H9a 1.1000 . ?

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
C6 P1 C13 100.44(8) . . ?
C12 P1 C13 104.88(9) . . ?
C12 P1 C6 103.76(9) . . ?
C23 C28 C29 119.20(17) . . ?
C27 C28 C29 122.94(19) . . ?
C27 C28 C23 117.85(18) . . ?
C34 C29 C28 119.29(19) . . ?
C30 C29 C28 122.41(17) . . ?
C30 C29 C34 118.30(18) . . ?
C22 C23 C28 119.48(17) . . ?
C24 C23 C28 119.48(17) . . ?
C24 C23 C22 121.02(19) . . ?
C21 C34 C29 119.79(17) . . ?
C33 C34 C29 118.26(19) . . ?
C33 C34 C21 121.94(17) . . ?
C15 C14 C13 119.70(15) . . ?
B3 C14 C13 60.59(11) . . ?
B3 C14 C15 116.34(15) . . ?
B6 C14 C13 59.78(11) . . ?
B6 C14 C15 120.31(15) . . ?
B6 C14 B3 111.57(14) . . ?
B4 C14 C13 110.40(13) . . ?
B4 C14 C15 119.55(15) . . ?
B4 C14 B3 62.70(13) . . ?
B4 C14 B6 112.85(16) . . ?
B5 C14 C13 109.65(14) . . ?
B5 C14 C15 121.94(15) . . ?
B5 C14 B3 113.36(15) . . ?
B5 C14 B6 62.05(13) . . ?
B5 C14 B4 62.34(13) . . ?
C14 C13 P1 114.21(11) . . ?
B3 C13 P1 112.51(13) . . ?
B3 C13 C14 59.51(11) . . ?
B6 C13 P1 120.40(13) . . ?
B6 C13 C14 59.98(11) . . ?
B6 C13 B3 110.82(15) . . ?
B2 C13 P1 123.63(13) . . ?
B2 C13 C14 108.33(15) . . ?
B2 C13 B3 61.70(12) . . ?
B2 C13 B6 112.18(16) . . ?
B1 C13 P1 128.81(14) . . ?
B1 C13 C14 109.09(15) . . ?
B1 C13 B3 112.28(15) . . ?
B1 C13 B6 62.16(12) . . ?
B1 C13 B2 62.07(12) . . ?
C16 C15 C14 122.41(16) . . ?
C20 C15 C14 119.60(16) . . ?
C20 C15 C16 117.90(17) . . ?
C17 C18 C21 121.71(17) . . ?
C19 C18 C21 121.35(17) . . ?
C19 C18 C17 116.91(17) . . ?
C18 C21 C34 120.70(17) . . ?
C22 C21 C34 119.46(17) . . ?
C22 C21 C18 119.84(19) . . ?
C5 C6 P1 117.01(15) . . ?
C1 C6 P1 125.00(16) . . ?
C1 C6 C5 117.81(18) . . ?
C21 C22 C23 122.7(2) . . ?
H22 C22 C23 118.64(12) . . ?
H22 C22 C21 118.64(12) . . ?
C11 C12 P1 127.61(15) . . ?
C7 C12 P1 115.21(15) . . ?
C7 C12 C11 117.16(19) . . ?
H16 C16 C15 119.66(11) . . ?
C17 C16 C15 120.67(18) . . ?
C17 C16 H16 119.66(11) . . ?
H33 C33 C34 119.28(12) . . ?
C32 C33 C34 121.44(19) . . ?
C32 C33 H33 119.28(12) . . ?
H30 C30 C29 119.07(11) . . ?
C31 C30 C29 121.85(19) . . ?
C31 C30 H30 119.07(13) . . ?
H5 C5 C6 119.57(12) . . ?
C4 C5 C6 120.9(2) . . ?
C4 C5 H5 119.57(13) . . ?
H11 C11 C12 119.25(12) . . ?
C10 C11 C12 121.50(19) . . ?
C10 C11 H11 119.25(13) . . ?
H24 C24 C23 119.58(12) . . ?
C25 C24 C23 120.8(2) . . ?
C25 C24 H24 119.58(14) . . ?
C16 C17 C18 121.93(18) . . ?
H17 C17 C18 119.04(11) . . ?
H17 C17 C16 119.04(11) . . ?
H7 C7 C12 119.37(12) . . ?
C8 C7 C12 121.3(2) . . ?
C8 C7 H7 119.37(13) . . ?
H27 C27 C28 119.27(12) . . ?
C26 C27 C28 121.5(2) . . ?
C26 C27 H27 119.27(13) . . ?
H25 C25 C24 120.09(14) . . ?
C26 C25 C24 119.8(2) . . ?
C26 C25 H25 120.09(12) . . ?
H31 C31 C30 120.13(13) . . ?
C32 C31 C30 119.7(2) . . ?
C32 C31 H31 120.13(13) . . ?
C31 C32 C33 120.4(2) . . ?
H32 C32 C33 119.80(12) . . ?
H32 C32 C31 119.80(13) . . ?
C25 C26 C27 120.5(2) . . ?
H26 C26 C27 119.73(13) . . ?
H26 C26 C25 119.73(12) . . ?
H4 C4 C5 119.81(13) . . ?
C3 C4 C5 120.4(2) . . ?
C3 C4 H4 119.81(13) . . ?
H10 C10 C11 119.98(13) . . ?
C9 C10 C11 120.0(2) . . ?
C9 C10 H10 119.98(14) . . ?
H9 C9 C10 120.10(14) . . ?
C8 C9 C10 119.8(2) . . ?
C8 C9 H9 120.10(13) . . ?
H19 C19 C18 119.23(11) . . ?
C20 C19 C18 121.54(18) . . ?
C20 C19 H19 119.23(12) . . ?
C19 C20 C15 121.01(18) . . ?
H20 C20 C15 119.50(11) . . ?
H20 C20 C19 119.50(12) . . ?
H1 C1 C6 119.70(12) . . ?
C2 C1 C6 120.6(2) . . ?
C2 C1 H1 119.70(14) . . ?
C9 C8 C7 120.2(2) . . ?
H8 C8 C7 119.88(13) . . ?
H8 C8 C9 119.88(13) . . ?
H3 C3 C4 120.29(13) . . ?
C2 C3 C4 119.4(2) . . ?
C2 C3 H3 120.29(14) . . ?
C13 B3 C14 59.90(11) . . ?
H3a B3 C14 123.29(10) . . ?
H3a B3 C13 122.92(10) . . ?
B10 B3 C14 105.12(16) . . ?
B10 B3 C13 105.53(16) . . ?
B10 B3 H3a 123.16(11) . . ?
B2 B3 C14 106.23(15) . . ?
B2 B3 C13 58.64(12) . . ?
B2 B3 H3a 122.35(11) . . ?
B2 B3 B10 59.57(13) . . ?
B4 B3 C14 58.18(12) . . ?
B4 B3 C13 106.29(15) . . ?
B4 B3 H3a 122.47(11) . . ?
B4 B3 B10 59.65(13) . . ?
B4 B3 B2 107.24(17) . . ?
C13 B6 C14 60.25(11) . . ?
H6 B6 C14 123.05(9) . . ?
H6 B6 C13 122.52(10) . . ?
B1 B6 C14 106.52(15) . . ?
B1 B6 C13 58.62(12) . . ?
B1 B6 H6 122.18(11) . . ?
B7 B6 C14 105.61(16) . . ?
B7 B6 C13 106.07(15) . . ?
B7 B6 H6 122.84(11) . . ?
B7 B6 B1 59.85(13) . . ?
B5 B6 C14 58.52(12) . . ?
B5 B6 C13 107.21(15) . . ?
B5 B6 H6 121.89(10) . . ?
B5 B6 B1 107.93(16) . . ?
B5 B6 B7 59.96(13) . . ?
H10a B10 B3 120.97(11) . . ?
B2 B10 B3 60.63(13) . . ?
B2 B10 H10a 121.38(11) . . ?
B4 B10 B3 60.80(13) . . ?
B4 B10 H10a 121.32(11) . . ?
B4 B10 B2 108.99(16) . . ?
B8 B10 B3 108.33(17) . . ?
B8 B10 H10a 122.12(10) . . ?
B8 B10 B2 59.79(14) . . ?
B8 B10 B4 107.75(16) . . ?
B9 B10 B3 108.50(16) . . ?
B9 B10 H10a 122.01(12) . . ?
B9 B10 B2 107.79(17) . . ?
B9 B10 B4 59.84(13) . . ?
B9 B10 B8 59.50(13) . . ?
B3 B2 C13 59.66(11) . . ?
B10 B2 C13 106.50(16) . . ?
B10 B2 B3 59.79(13) . . ?
H2 B2 C13 123.53(11) . . ?
H2 B2 B3 121.48(11) . . ?
H2 B2 B10 121.57(11) . . ?
B1 B2 C13 58.62(11) . . ?
B1 B2 B3 107.84(15) . . ?
B1 B2 B10 108.54(18) . . ?
B1 B2 H2 121.79(11) . . ?
B8 B2 C13 106.15(16) . . ?
B8 B2 B3 108.55(17) . . ?
B8 B2 B10 60.91(14) . . ?
B8 B2 H2 121.63(10) . . ?
B8 B2 B1 60.05(14) . . ?
B6 B1 C13 59.22(11) . . ?
B2 B1 C13 59.31(12) . . ?
B2 B1 B6 107.61(15) . . ?
H1a B1 C13 123.09(11) . . ?
H1a B1 B6 121.78(11) . . ?
H1a B1 B2 121.81(11) . . ?
B7 B1 C13 106.75(16) . . ?
B7 B1 B6 60.11(13) . . ?
B7 B1 B2 108.11(17) . . ?
B7 B1 H1a 121.71(11) . . ?
B8 B1 C13 106.55(16) . . ?
B8 B1 B6 108.05(17) . . ?
B8 B1 B2 59.87(13) . . ?
B8 B1 H1a 121.91(10) . . ?
B8 B1 B7 60.28(14) . . ?
C3 C2 C1 120.8(2) . . ?
H2a C2 C1 119.58(14) . . ?
H2a C2 C3 119.58(14) . . ?
B1 B7 B6 60.03(13) . . ?
H7a B7 B6 121.89(11) . . ?
H7a B7 B1 121.71(11) . . ?
B5 B7 B6 59.92(13) . . ?
B5 B7 B1 108.04(17) . . ?
B5 B7 H7a 121.72(11) . . ?
B8 B7 B6 107.68(17) . . ?
B8 B7 B1 59.89(13) . . ?
B8 B7 H7a 121.97(11) . . ?
B8 B7 B5 107.75(17) . . ?
B9 B7 B6 107.62(16) . . ?
B9 B7 B1 107.70(17) . . ?
B9 B7 H7a 122.00(12) . . ?
B9 B7 B5 59.93(13) . . ?
B9 B7 B8 59.72(13) . . ?
B3 B4 C14 59.11(12) . . ?
B10 B4 C14 105.77(16) . . ?
B10 B4 B3 59.55(13) . . ?
H4a B4 C14 123.79(10) . . ?
H4a B4 B3 121.86(11) . . ?
H4a B4 B10 121.99(11) . . ?
B5 B4 C14 58.91(13) . . ?
B5 B4 B3 107.69(16) . . ?
B5 B4 B10 108.36(17) . . ?
B5 B4 H4a 121.58(11) . . ?
B9 B4 C14 106.08(16) . . ?
B9 B4 B3 108.10(17) . . ?
B9 B4 B10 60.60(14) . . ?
B9 B4 H4a 121.72(12) . . ?
B9 B4 B5 60.21(13) . . ?
B6 B5 C14 59.42(12) . . ?
B7 B5 C14 106.43(16) . . ?
B7 B5 B6 60.11(13) . . ?
B4 B5 C14 58.75(12) . . ?
B4 B5 B6 107.81(17) . . ?
B4 B5 B7 108.31(16) . . ?
H5a B5 C14 123.63(10) . . ?
H5a B5 B6 121.53(10) . . ?
H5a B5 B7 121.67(11) . . ?
H5a B5 B4 121.75(11) . . ?
B9 B5 C14 105.75(16) . . ?
B9 B5 B6 108.07(16) . . ?
B9 B5 B7 60.31(13) . . ?
B9 B5 B4 59.94(13) . . ?
B9 B5 H5a 122.13(12) . . ?
B2 B8 B10 59.30(14) . . ?
B1 B8 B10 107.30(17) . . ?
B1 B8 B2 60.08(13) . . ?
B7 B8 B10 107.81(16) . . ?
B7 B8 B2 107.91(16) . . ?
B7 B8 B1 59.83(13) . . ?
H8a B8 B10 122.20(10) . . ?
H8a B8 B2 121.92(10) . . ?
H8a B8 B1 121.91(10) . . ?
H8a B8 B7 121.69(11) . . ?
B9 B8 B10 60.13(14) . . ?
B9 B8 B2 107.90(17) . . ?
B9 B8 B1 108.07(16) . . ?
B9 B8 B7 60.24(14) . . ?
B9 B8 H8a 121.47(11) . . ?
B7 B9 B10 107.84(18) . . ?
B4 B9 B10 59.56(13) . . ?
B4 B9 B7 107.82(17) . . ?
B5 B9 B10 107.27(18) . . ?
B5 B9 B7 59.76(13) . . ?
B5 B9 B4 59.86(13) . . ?
B8 B9 B10 60.37(14) . . ?
B8 B9 B7 60.04(14) . . ?
B8 B9 B4 108.22(18) . . ?
B8 B9 B5 107.88(18) . . ?
H9a B9 B10 122.01(11) . . ?
H9a B9 B7 121.82(12) . . ?
H9a B9 B4 121.81(12) . . ?
H9a B9 B5 122.11(12) . . ?
H9a B9 B8 121.41(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 C6 C5 C4 -178.58(16) . . . . ?
P1 C6 C1 C2 177.0(2) . . . . ?
P1 C12 C11 C10 -177.93(18) . . . . ?
P1 C12 C7 C8 178.16(16) . . . . ?
C28 C29 C34 C21 -0.15(19) . . . . ?
C28 C29 C34 C33 -179.90(17) . . . . ?
C28 C29 C30 C31 -179.87(19) . . . . ?
C28 C23 C22 C21 -0.7(2) . . . . ?
C28 C23 C24 C25 0.7(2) . . . . ?
C28 C27 C26 C25 0.2(2) . . . . ?
C29 C34 C21 C18 178.16(16) . . . . ?
C29 C34 C21 C22 -2.1(2) . . . . ?
C29 C34 C33 C32 -0.0(2) . . . . ?
C29 C30 C31 C32 -0.4(2) . . . . ?
C23 C22 C21 C34 2.5(2) . . . . ?
C23 C22 C21 C18 -177.70(18) . . . . ?
C23 C24 C25 C26 0.1(2) . . . . ?
C34 C21 C18 C17 -80.4(2) . . . . ?
C34 C21 C18 C19 101.5(2) . . . . ?
C34 C33 C32 C31 -0.5(2) . . . . ?
C14 C15 C16 C17 178.4(2) . . . . ?
C14 C15 C20 C19 -177.1(2) . . . . ?
C15 C16 C17 C18 -1.4(2) . . . . ?
C15 C20 C19 C18 -1.4(3) . . . . ?
C6 C5 C4 C3 1.6(3) . . . . ?
C6 C1 C2 C3 0.6(3) . . . . ?
C12 C11 C10 C9 -0.0(3) . . . . ?
C12 C7 C8 C9 0.0(2) . . . . ?
C33 C32 C31 C30 0.7(2) . . . . ?
C5 C4 C3 C2 1.0(3) . . . . ?
C11 C10 C9 C8 -0.1(3) . . . . ?
C24 C25 C26 C27 -0.5(2) . . . . ?
C7 C8 C9 C10 0.1(3) . . . . ?
C4 C3 C2 C1 -2.2(3) . . . . ?


_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_111_sq
_database_code_depnum_ccdc_archive 'CCDC 2204208'
loop_
_audit_author_name
_audit_author_address
'Li Wang'
;Fuzhou University
China
;
_audit_update_record             
;
2023-07-30 deposited with the CCDC.	2023-08-02 downloaded from the CCDC.
;
_audit_creation_date             2023-07-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H33 B10 P'
_chemical_formula_sum            'C34 H33 B10 P'
_chemical_formula_weight         580.67
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.073(10)
_cell_length_b                   22.990(10)
_cell_length_c                   16.078(7)
_cell_angle_alpha                90
_cell_angle_beta                 113.578(14)
_cell_angle_gamma                90
_cell_volume                     6801(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9624
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      23.31
_cell_measurement_theta_min      2.68
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.988
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6652
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1359 before and 0.0855 after correction.
The Ratio of minimum to maximum transmission is 0.8926.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2416
_exptl_crystal_preparation       AAA
_exptl_crystal_recrystallization_method ?AAA
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0970
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            60959
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.235
_diffrn_reflns_theta_max         25.235
_diffrn_reflns_theta_min         2.214
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4021
_reflns_number_total             6076
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.033
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6076
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0473
_refine_ls_restrained_S_all      1.041
_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)+(0.0543P)²+1.8921P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1223
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C20(H20), C16(H16), C17(H17), C22(H22), C33(H33), C30(H30),
 C12(H12), C24(H24), C32(H32), C27(H27), C31(H31), C8(H8), C1(H1), C5(H5),
 C25(H25), C11(H11), C26(H26), C3(H3A), C4(H4A), C9(H9A), C10(H10), C2(H2A)
1.b Boron cage BH refined with riding coordinates:
 B6(H6), B1(H1A), B3(H3), B2(H2), B4(H4), B7(H7), B5(H5A), B9(H9), B10(H10A),
 B8(H8A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.78668(3) 0.38394(2) 0.61103(4) 0.05084(17) Uani 1 1 d . . . . .
C14 C 0.74918(10) 0.29130(7) 0.71591(12) 0.0431(5) Uani 1 1 d . . . . .
C18 C 0.53984(10) 0.37416(8) 0.62217(13) 0.0454(5) Uani 1 1 d . . . . .
C15 C 0.67660(10) 0.32073(7) 0.68157(12) 0.0424(5) Uani 1 1 d . . . . .
C13 C 0.81817(10) 0.32080(7) 0.69242(13) 0.0449(5) Uani 1 1 d . . . . .
C19 C 0.55714(11) 0.33622(8) 0.56635(13) 0.0520(5) Uani 1 1 d . . . . .
H19 H 0.522756 0.328428 0.508270 0.062 Uiso 1 1 calc R U . . .
C29 C 0.38800(11) 0.48465(8) 0.58732(13) 0.0490(5) Uani 1 1 d . . . . .
C34 C 0.45774(11) 0.46242(8) 0.60327(12) 0.0468(5) Uani 1 1 d . . . . .
C21 C 0.46663(11) 0.40062(8) 0.59287(12) 0.0463(5) Uani 1 1 d . . . . .
C20 C 0.62408(11) 0.31015(8) 0.59563(13) 0.0511(5) Uani 1 1 d . . . . .
H20 H 0.634343 0.284935 0.557079 0.061 Uiso 1 1 calc R U . . .
C16 C 0.65915(11) 0.35780(8) 0.73803(13) 0.0498(5) Uani 1 1 d . . . . .
H16 H 0.693158 0.365001 0.796549 0.060 Uiso 1 1 calc R U . . .
C7 C 0.78728(12) 0.44583(8) 0.68198(14) 0.0541(5) Uani 1 1 d . . . . .
C28 C 0.32588(11) 0.44615(9) 0.55585(13) 0.0520(5) Uani 1 1 d . . . . .
C23 C 0.33560(11) 0.38765(9) 0.53873(12) 0.0526(5) Uani 1 1 d . . . . .
C17 C 0.59214(11) 0.38389(8) 0.70821(13) 0.0517(5) Uani 1 1 d . . . . .
H17 H 0.581700 0.408780 0.747005 0.062 Uiso 1 1 calc R U . . .
C22 C 0.40717(12) 0.36626(9) 0.55940(13) 0.0536(5) Uani 1 1 d . . . . .
H22 H 0.413130 0.327121 0.549448 0.064 Uiso 1 1 calc R U . . .
C33 C 0.51597(12) 0.50126(9) 0.62590(15) 0.0601(6) Uani 1 1 d . . . . .
H33 H 0.561626 0.487191 0.634166 0.072 Uiso 1 1 calc R U . . .
C6 C 0.86408(11) 0.39546(9) 0.58086(14) 0.0554(6) Uani 1 1 d . . . . .
C30 C 0.38208(13) 0.54476(9) 0.59976(15) 0.0634(6) Uani 1 1 d . . . . .
H30 H 0.336997 0.560156 0.591385 0.076 Uiso 1 1 calc R U . . .
C12 C 0.72448(13) 0.47861(9) 0.65066(16) 0.0620(6) Uani 1 1 d . . . . .
H12 H 0.685097 0.466750 0.598933 0.074 Uiso 1 1 calc R U . . .
C24 C 0.27552(13) 0.35008(11) 0.50434(14) 0.0676(6) Uani 1 1 d . . . . .
H24 H 0.282165 0.311391 0.492564 0.081 Uiso 1 1 calc R U . . .
C32 C 0.50731(13) 0.55952(10) 0.63615(17) 0.0710(7) Uani 1 1 d . . . . .
H32 H 0.546788 0.584602 0.651580 0.085 Uiso 1 1 calc R U . . .
C27 C 0.25529(13) 0.46469(11) 0.53956(16) 0.0693(7) Uani 1 1 d . . . . .
H27 H 0.247544 0.503067 0.551693 0.083 Uiso 1 1 calc R U . . .
C31 C 0.43996(14) 0.58068(10) 0.62350(17) 0.0716(7) Uani 1 1 d . . . . .
H31 H 0.434157 0.620157 0.631360 0.086 Uiso 1 1 calc R U . . .
B6 B 0.77682(13) 0.25715(9) 0.64009(16) 0.0476(6) Uani 1 1 d . . . . .
H6 H 0.742943 0.254308 0.566948 0.057 Uiso 1 1 calc R U . . .
C8 C 0.84385(14) 0.46406(9) 0.76043(16) 0.0744(7) Uani 1 1 d . . . . .
H8 H 0.886584 0.442480 0.783364 0.089 Uiso 1 1 calc R U . . .
C1 C 0.86952(14) 0.35920(11) 0.51426(16) 0.0733(7) Uani 1 1 d . . . . .
H1 H 0.835247 0.329891 0.489972 0.088 Uiso 1 1 calc R U . . .
C5 C 0.91370(13) 0.44020(10) 0.61173(17) 0.0736(7) Uani 1 1 d . . . . .
H5 H 0.911308 0.465773 0.655280 0.088 Uiso 1 1 calc R U . . .
B1 B 0.87210(13) 0.26598(10) 0.68162(17) 0.0548(6) Uani 1 1 d . . . . .
H1A H 0.900882 0.268119 0.636099 0.066 Uiso 1 1 calc R U . . .
C25 C 0.20772(14) 0.37001(14) 0.48819(17) 0.0805(8) Uani 1 1 d . . . . .
H25 H 0.168008 0.345091 0.465035 0.097 Uiso 1 1 calc R U . . .
B3 B 0.82112(13) 0.32566(10) 0.80098(15) 0.0495(6) Uani 1 1 d . . . . .
H3 H 0.815976 0.367068 0.832189 0.059 Uiso 1 1 calc R U . . .
C11 C 0.71916(16) 0.52866(10) 0.6948(2) 0.0829(8) Uani 1 1 d . . . . .
H11 H 0.676710 0.550599 0.672249 0.099 Uiso 1 1 calc R U . . .
C26 C 0.19790(14) 0.42759(14) 0.50633(19) 0.0847(8) Uani 1 1 d . . . . .
H26 H 0.151477 0.440995 0.495630 0.102 Uiso 1 1 calc R U . . .
B2 B 0.89953(13) 0.30861(10) 0.78136(16) 0.0548(6) Uani 1 1 d . . . . .
H2 H 0.946103 0.338493 0.800702 0.066 Uiso 1 1 calc R U . . .
B4 B 0.78358(14) 0.26024(10) 0.82079(16) 0.0530(6) Uani 1 1 d . . . . .
H4 H 0.754312 0.258818 0.865789 0.064 Uiso 1 1 calc R U . . .
B7 B 0.83366(14) 0.20035(10) 0.70073(18) 0.0596(7) Uani 1 1 d . . . . .
H7 H 0.837246 0.159404 0.667363 0.072 Uiso 1 1 calc R U . . .
C3 C 0.97299(16) 0.40935(18) 0.5162(3) 0.1019(11) Uani 1 1 d . . . . .
H3A H 1.010406 0.413593 0.496467 0.122 Uiso 1 1 calc R U . . .
B5 B 0.75623(15) 0.21740(9) 0.72152(17) 0.0544(6) Uani 1 1 d . . . . .
H5A H 0.709303 0.187876 0.702006 0.065 Uiso 1 1 calc R U . . .
B9 B 0.87866(14) 0.26933(11) 0.86343(17) 0.0584(7) Uani 1 1 d . . . . .
H9 H 0.911802 0.273472 0.936616 0.070 Uiso 1 1 calc R U . . .
C4 C 0.96663(15) 0.44738(14) 0.5788(2) 0.0963(10) Uani 1 1 d . . . . .
H4A H 0.998746 0.478476 0.599099 0.116 Uiso 1 1 calc R U . . .
C9 C 0.83812(17) 0.51338(10) 0.80506(19) 0.0912(9) Uani 1 1 d . . . . .
H9A H 0.876494 0.524664 0.858239 0.109 Uiso 1 1 calc R U . . .
C10 C 0.77594(18) 0.54599(11) 0.7714(2) 0.0937(9) Uani 1 1 d . . . . .
H10 H 0.772506 0.579984 0.800759 0.112 Uiso 1 1 calc R U . . .
B10 B 0.91014(15) 0.23184(11) 0.78894(18) 0.0615(7) Uani 1 1 d . . . . .
H10A H 0.964090 0.211268 0.813685 0.074 Uiso 1 1 calc R U . . .
C2 C 0.92364(18) 0.36532(14) 0.4835(2) 0.0926(9) Uani 1 1 d . . . . .
H2A H 0.926771 0.339632 0.440484 0.111 Uiso 1 1 calc R U . . .
B8 B 0.83922(15) 0.20224(10) 0.81357(18) 0.0609(7) Uani 1 1 d . . . . .
H8A H 0.847183 0.162465 0.854460 0.073 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C13 1.8860(19) . ?
P1 C7 1.821(2) . ?
P1 C6 1.823(2) . ?
C14 C15 1.497(3) . ?
C14 C13 1.714(3) . ?
C14 B6 1.718(3) . ?
C14 B3 1.732(3) . ?
C14 B4 1.703(3) . ?
C14 B5 1.704(3) . ?
C18 C19 1.391(3) . ?
C18 C21 1.483(3) . ?
C18 C17 1.380(3) . ?
C15 C20 1.384(3) . ?
C15 C16 1.388(3) . ?
C13 B6 1.726(3) . ?
C13 B1 1.715(3) . ?
C13 B3 1.726(3) . ?
C13 B2 1.710(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.371(3) . ?
C29 C34 1.414(3) . ?
C29 C28 1.445(3) . ?
C29 C30 1.408(3) . ?
C34 C21 1.450(3) . ?
C34 C33 1.399(3) . ?
C21 C22 1.351(3) . ?
C20 H20 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.372(3) . ?
C7 C12 1.379(3) . ?
C7 C8 1.382(3) . ?
C28 C23 1.402(3) . ?
C28 C27 1.400(3) . ?
C23 C22 1.426(3) . ?
C23 C24 1.405(3) . ?
C17 H17 0.9300 . ?
C22 H22 0.9300 . ?
C33 H33 0.9300 . ?
C33 C32 1.369(3) . ?
C6 C1 1.395(3) . ?
C6 C5 1.379(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.350(3) . ?
C12 H12 0.9300 . ?
C12 C11 1.378(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.359(3) . ?
C32 H32 0.9300 . ?
C32 C31 1.373(3) . ?
C27 H27 0.9300 . ?
C27 C26 1.359(3) . ?
C31 H31 0.9300 . ?
B6 H6 1.1000 . ?
B6 B1 1.767(3) . ?
B6 B7 1.752(3) . ?
B6 B5 1.776(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.371(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.369(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.374(4) . ?
B1 H1A 1.1000 . ?
B1 B2 1.769(4) . ?
B1 B7 1.777(4) . ?
B1 B10 1.767(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.386(4) . ?
B3 H3 1.1000 . ?
B3 B2 1.769(4) . ?
B3 B4 1.767(3) . ?
B3 B9 1.758(3) . ?
C11 H11 0.9300 . ?
C11 C10 1.360(4) . ?
C26 H26 0.9300 . ?
B2 H2 1.1000 . ?
B2 B9 1.782(4) . ?
B2 B10 1.776(3) . ?
B4 H4 1.1000 . ?
B4 B5 1.766(3) . ?
B4 B9 1.763(4) . ?
B4 B8 1.773(3) . ?
B7 H7 1.1000 . ?
B7 B5 1.760(4) . ?
B7 B10 1.775(4) . ?
B7 B8 1.773(4) . ?
C3 H3A 0.9300 . ?
C3 C4 1.377(4) . ?
C3 C2 1.366(4) . ?
B5 H5A 1.1000 . ?
B5 B8 1.765(4) . ?
B9 H9 1.1000 . ?
B9 B10 1.784(4) . ?
B9 B8 1.772(4) . ?
C4 H4A 0.9300 . ?
C9 H9A 0.9300 . ?
C9 C10 1.369(4) . ?
C10 H10 0.9300 . ?
B10 H10A 1.1000 . ?
B10 B8 1.760(4) . ?
C2 H2A 0.9300 . ?
B8 H8A 1.1000 . ?

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
C7 P1 C13 104.50(9) . . ?
C7 P1 C6 105.10(10) . . ?
C6 P1 C13 102.22(9) . . ?
C15 C14 C13 119.51(14) . . ?
C15 C14 B6 119.18(16) . . ?
C15 C14 B3 117.78(15) . . ?
C15 C14 B4 120.28(16) . . ?
C15 C14 B5 121.19(17) . . ?
C13 C14 B6 60.38(12) . . ?
C13 C14 B3 60.12(12) . . ?
B6 C14 B3 111.41(16) . . ?
B4 C14 C13 109.93(15) . . ?
B4 C14 B6 113.14(15) . . ?
B4 C14 B3 61.93(13) . . ?
B4 C14 B5 62.43(13) . . ?
B5 C14 C13 110.41(15) . . ?
B5 C14 B6 62.51(13) . . ?
B5 C14 B3 112.80(16) . . ?
C19 C18 C21 121.58(17) . . ?
C17 C18 C19 117.53(18) . . ?
C17 C18 C21 120.80(17) . . ?
C20 C15 C14 121.95(16) . . ?
C20 C15 C16 118.04(18) . . ?
C16 C15 C14 119.93(17) . . ?
C14 C13 P1 112.41(12) . . ?
C14 C13 B6 59.91(11) . . ?
C14 C13 B1 109.27(14) . . ?
C14 C13 B3 60.45(12) . . ?
B6 C13 P1 110.61(13) . . ?
B6 C13 B3 111.29(15) . . ?
B1 C13 P1 123.04(14) . . ?
B1 C13 B6 61.81(13) . . ?
B1 C13 B3 112.47(15) . . ?
B3 C13 P1 121.21(13) . . ?
B2 C13 P1 130.50(14) . . ?
B2 C13 C14 109.66(15) . . ?
B2 C13 B6 112.40(15) . . ?
B2 C13 B1 62.21(13) . . ?
B2 C13 B3 61.96(14) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.04(18) . . ?
C20 C19 H19 119.5 . . ?
C34 C29 C28 119.67(18) . . ?
C30 C29 C34 117.6(2) . . ?
C30 C29 C28 122.73(19) . . ?
C29 C34 C21 119.46(18) . . ?
C33 C34 C29 118.70(18) . . ?
C33 C34 C21 121.81(18) . . ?
C34 C21 C18 121.16(18) . . ?
C22 C21 C18 119.50(18) . . ?
C22 C21 C34 119.28(18) . . ?
C15 C20 H20 119.4 . . ?
C19 C20 C15 121.10(18) . . ?
C19 C20 H20 119.4 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.55(18) . . ?
C17 C16 H16 119.7 . . ?
C12 C7 P1 114.97(16) . . ?
C12 C7 C8 117.7(2) . . ?
C8 C7 P1 127.29(17) . . ?
C23 C28 C29 119.20(19) . . ?
C27 C28 C29 123.1(2) . . ?
C27 C28 C23 117.7(2) . . ?
C28 C23 C22 119.4(2) . . ?
C28 C23 C24 120.1(2) . . ?
C24 C23 C22 120.4(2) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 C18 121.71(18) . . ?
C16 C17 H17 119.1 . . ?
C21 C22 C23 122.6(2) . . ?
C21 C22 H22 118.7 . . ?
C23 C22 H22 118.7 . . ?
C34 C33 H33 119.2 . . ?
C32 C33 C34 121.5(2) . . ?
C32 C33 H33 119.2 . . ?
C1 C6 P1 117.01(17) . . ?
C5 C6 P1 125.6(2) . . ?
C5 C6 C1 117.1(2) . . ?
C29 C30 H30 119.0 . . ?
C31 C30 C29 121.9(2) . . ?
C31 C30 H30 119.0 . . ?
C7 C12 H12 119.5 . . ?
C11 C12 C7 121.0(2) . . ?
C11 C12 H12 119.5 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.3(2) . . ?
C25 C24 H24 119.9 . . ?
C33 C32 H32 120.2 . . ?
C33 C32 C31 119.6(2) . . ?
C31 C32 H32 120.2 . . ?
C28 C27 H27 119.4 . . ?
C26 C27 C28 121.2(2) . . ?
C26 C27 H27 119.4 . . ?
C30 C31 C32 120.7(2) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C14 B6 C13 59.70(12) . . ?
C14 B6 H6 123.3 . . ?
C14 B6 B1 106.69(16) . . ?
C14 B6 B7 105.61(17) . . ?
C14 B6 B5 58.37(12) . . ?
C13 B6 H6 122.9 . . ?
C13 B6 B1 58.78(12) . . ?
C13 B6 B7 106.36(16) . . ?
C13 B6 B5 106.58(16) . . ?
B1 B6 H6 121.6 . . ?
B1 B6 B5 108.45(18) . . ?
B7 B6 H6 122.5 . . ?
B7 B6 B1 60.65(14) . . ?
B7 B6 B5 59.85(14) . . ?
B5 B6 H6 122.1 . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.2(2) . . ?
C9 C8 H8 119.4 . . ?
C6 C1 H1 118.9 . . ?
C2 C1 C6 122.2(3) . . ?
C2 C1 H1 118.9 . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.6(3) . . ?
C4 C5 H5 119.7 . . ?
C13 B1 B6 59.40(12) . . ?
C13 B1 H1A 123.7 . . ?
C13 B1 B2 58.75(12) . . ?
C13 B1 B7 105.73(17) . . ?
C13 B1 B10 105.74(17) . . ?
B6 B1 H1A 122.1 . . ?
B6 B1 B2 107.66(17) . . ?
B6 B1 B7 59.23(14) . . ?
B2 B1 H1A 121.5 . . ?
B2 B1 B7 108.24(18) . . ?
B7 B1 H1A 122.2 . . ?
B10 B1 B6 107.30(18) . . ?
B10 B1 H1A 122.2 . . ?
B10 B1 B2 60.30(14) . . ?
B10 B1 B7 60.12(15) . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.8(2) . . ?
C26 C25 H25 120.1 . . ?
C14 B3 H3 123.7 . . ?
C14 B3 B2 106.16(16) . . ?
C14 B3 B4 58.22(12) . . ?
C14 B3 B9 105.35(16) . . ?
C13 B3 C14 59.43(12) . . ?
C13 B3 H3 123.1 . . ?
C13 B3 B2 58.55(13) . . ?
C13 B3 B4 106.40(15) . . ?
C13 B3 B9 106.18(16) . . ?
B2 B3 H3 121.7 . . ?
B4 B3 H3 122.0 . . ?
B4 B3 B2 108.51(16) . . ?
B9 B3 H3 122.5 . . ?
B9 B3 B2 60.68(14) . . ?
B9 B3 B4 60.02(14) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.1(2) . . ?
C10 C11 H11 120.0 . . ?
C27 C26 C25 120.8(3) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C13 B2 B1 59.05(13) . . ?
C13 B2 B3 59.49(13) . . ?
C13 B2 H2 123.6 . . ?
C13 B2 B9 105.88(17) . . ?
C13 B2 B10 105.57(17) . . ?
B1 B2 H2 121.6 . . ?
B1 B2 B9 108.09(18) . . ?
B1 B2 B10 59.80(14) . . ?
B3 B2 B1 107.94(17) . . ?
B3 B2 H2 121.8 . . ?
B3 B2 B9 59.37(13) . . ?
B3 B2 B10 107.39(18) . . ?
B9 B2 H2 122.2 . . ?
B10 B2 H2 122.4 . . ?
B10 B2 B9 60.18(14) . . ?
C14 B4 B3 59.86(12) . . ?
C14 B4 H4 123.5 . . ?
C14 B4 B5 58.83(12) . . ?
C14 B4 B9 106.41(17) . . ?
C14 B4 B8 105.50(17) . . ?
B3 B4 H4 121.5 . . ?
B3 B4 B8 107.65(18) . . ?
B5 B4 B3 108.22(17) . . ?
B5 B4 H4 121.5 . . ?
B5 B4 B8 59.84(14) . . ?
B9 B4 B3 59.74(14) . . ?
B9 B4 H4 121.8 . . ?
B9 B4 B5 108.33(18) . . ?
B9 B4 B8 60.15(14) . . ?
B8 B4 H4 122.5 . . ?
B6 B7 B1 60.12(14) . . ?
B6 B7 H7 121.4 . . ?
B6 B7 B5 60.76(13) . . ?
B6 B7 B10 107.66(17) . . ?
B6 B7 B8 108.16(17) . . ?
B1 B7 H7 121.6 . . ?
B5 B7 B1 108.75(16) . . ?
B5 B7 H7 121.2 . . ?
B5 B7 B10 107.74(18) . . ?
B5 B7 B8 59.94(15) . . ?
B10 B7 B1 59.67(14) . . ?
B10 B7 H7 122.3 . . ?
B8 B7 B1 107.59(18) . . ?
B8 B7 H7 122.0 . . ?
B8 B7 B10 59.47(15) . . ?
C4 C3 H3A 120.4 . . ?
C2 C3 H3A 120.4 . . ?
C2 C3 C4 119.2(3) . . ?
C14 B5 B6 59.12(12) . . ?
C14 B5 B4 58.74(12) . . ?
C14 B5 B7 105.84(17) . . ?
C14 B5 H5A 123.8 . . ?
C14 B5 B8 105.77(17) . . ?
B6 B5 H5A 122.2 . . ?
B4 B5 B6 107.43(17) . . ?
B4 B5 H5A 121.6 . . ?
B7 B5 B6 59.39(14) . . ?
B7 B5 B4 108.48(19) . . ?
B7 B5 H5A 121.9 . . ?
B7 B5 B8 60.40(15) . . ?
B8 B5 B6 107.45(19) . . ?
B8 B5 B4 60.28(14) . . ?
B8 B5 H5A 122.1 . . ?
B3 B9 B2 59.94(14) . . ?
B3 B9 B4 60.24(13) . . ?
B3 B9 H9 121.7 . . ?
B3 B9 B10 107.50(17) . . ?
B3 B9 B8 108.07(17) . . ?
B2 B9 H9 121.8 . . ?
B2 B9 B10 59.76(14) . . ?
B4 B9 B2 108.10(17) . . ?
B4 B9 H9 121.6 . . ?
B4 B9 B10 107.50(18) . . ?
B4 B9 B8 60.18(14) . . ?
B10 B9 H9 122.3 . . ?
B8 B9 B2 107.52(18) . . ?
B8 B9 H9 121.9 . . ?
B8 B9 B10 59.33(15) . . ?
C5 C4 C3 121.2(3) . . ?
C5 C4 H4A 119.4 . . ?
C3 C4 H4A 119.4 . . ?
C8 C9 H9A 120.0 . . ?
C10 C9 C8 120.0(3) . . ?
C10 C9 H9A 120.0 . . ?
C11 C10 C9 119.9(2) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
B1 B10 B2 59.90(13) . . ?
B1 B10 B7 60.21(14) . . ?
B1 B10 B9 108.07(17) . . ?
B1 B10 H10A 121.5 . . ?
B2 B10 B9 60.06(14) . . ?
B2 B10 H10A 121.7 . . ?
B7 B10 B2 107.99(17) . . ?
B7 B10 B9 107.94(19) . . ?
B7 B10 H10A 121.7 . . ?
B9 B10 H10A 121.8 . . ?
B8 B10 B1 108.60(18) . . ?
B8 B10 B2 108.30(18) . . ?
B8 B10 B7 60.20(15) . . ?
B8 B10 B9 60.01(15) . . ?
B8 B10 H10A 121.4 . . ?
C1 C2 H2A 120.2 . . ?
C3 C2 C1 119.6(3) . . ?
C3 C2 H2A 120.2 . . ?
B4 B8 B7 107.58(17) . . ?
B4 B8 H8A 122.1 . . ?
B7 B8 H8A 121.7 . . ?
B5 B8 B4 59.88(13) . . ?
B5 B8 B7 59.66(15) . . ?
B5 B8 B9 107.97(16) . . ?
B5 B8 H8A 121.9 . . ?
B9 B8 B4 59.66(14) . . ?
B9 B8 B7 108.55(18) . . ?
B9 B8 H8A 121.4 . . ?
B10 B8 B4 108.15(18) . . ?
B10 B8 B7 60.32(15) . . ?
B10 B8 B5 108.19(18) . . ?
B10 B8 B9 60.67(15) . . ?
B10 B8 H8A 121.2 . . ?

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 C13 B6 C14 -104.65(14) . . . . ?
P1 C13 B6 B1 117.35(16) . . . . ?
P1 C13 B6 B7 156.53(14) . . . . ?
P1 C13 B6 B5 -140.78(14) . . . . ?
P1 C13 B1 B6 -97.34(16) . . . . ?
P1 C13 B1 B2 122.20(17) . . . . ?
P1 C13 B1 B7 -135.71(16) . . . . ?
P1 C13 B1 B10 161.57(14) . . . . ?
P1 C13 B3 C14 99.73(15) . . . . ?
P1 C13 B3 B2 -122.52(17) . . . . ?
P1 C13 B3 B4 135.48(15) . . . . ?
P1 C13 B3 B9 -161.71(14) . . . . ?
P1 C13 B2 B1 -111.13(19) . . . . ?
P1 C13 B2 B3 108.49(18) . . . . ?
P1 C13 B2 B9 147.00(16) . . . . ?
P1 C13 B2 B10 -150.22(16) . . . . ?
P1 C7 C12 C11 -176.09(19) . . . . ?
P1 C7 C8 C9 176.8(2) . . . . ?
P1 C6 C1 C2 177.30(19) . . . . ?
P1 C6 C5 C4 -174.68(18) . . . . ?
C14 C15 C20 C19 178.06(18) . . . . ?
C14 C15 C16 C17 -178.32(18) . . . . ?
C14 C13 B6 B1 -138.00(16) . . . . ?
C14 C13 B6 B7 -98.82(17) . . . . ?
C14 C13 B6 B5 -36.12(14) . . . . ?
C14 C13 B1 B6 37.83(15) . . . . ?
C14 C13 B1 B2 -102.63(17) . . . . ?
C14 C13 B1 B7 -0.5(2) . . . . ?
C14 C13 B1 B10 -63.26(19) . . . . ?
C14 C13 B3 B2 137.75(15) . . . . ?
C14 C13 B3 B4 35.75(14) . . . . ?
C14 C13 B3 B9 98.56(17) . . . . ?
C14 C13 B2 B1 101.99(16) . . . . ?
C14 C13 B2 B3 -38.40(14) . . . . ?
C14 C13 B2 B9 0.12(19) . . . . ?
C14 C13 B2 B10 62.90(19) . . . . ?
C14 B6 B1 C13 -37.10(14) . . . . ?
C14 B6 B1 B2 -2.3(2) . . . . ?
C14 B6 B1 B7 98.84(18) . . . . ?
C14 B6 B1 B10 61.29(19) . . . . ?
C14 B6 B7 B1 -100.67(17) . . . . ?
C14 B6 B7 B5 37.62(15) . . . . ?
C14 B6 B7 B10 -63.2(2) . . . . ?
C14 B6 B7 B8 -0.4(2) . . . . ?
C14 B6 B5 B4 -34.77(15) . . . . ?
C14 B6 B5 B7 -136.32(18) . . . . ?
C14 B6 B5 B8 -98.28(17) . . . . ?
C14 B3 B2 C13 37.07(13) . . . . ?
C14 B3 B2 B1 2.0(2) . . . . ?
C14 B3 B2 B9 -98.82(17) . . . . ?
C14 B3 B2 B10 -61.10(19) . . . . ?
C14 B3 B4 B5 34.78(15) . . . . ?
C14 B3 B4 B9 135.81(17) . . . . ?
C14 B3 B4 B8 98.02(18) . . . . ?
C14 B3 B9 B2 100.19(17) . . . . ?
C14 B3 B9 B4 -37.91(15) . . . . ?
C14 B3 B9 B10 62.6(2) . . . . ?
C14 B3 B9 B8 0.0(2) . . . . ?
C14 B4 B5 B6 34.93(15) . . . . ?
C14 B4 B5 B7 97.69(18) . . . . ?
C14 B4 B5 B8 135.46(18) . . . . ?
C14 B4 B9 B3 38.93(15) . . . . ?
C14 B4 B9 B2 1.5(2) . . . . ?
C14 B4 B9 B10 -61.61(19) . . . . ?
C14 B4 B9 B8 -98.75(18) . . . . ?
C14 B4 B8 B7 -1.3(2) . . . . ?
C14 B4 B8 B5 -38.52(16) . . . . ?
C14 B4 B8 B9 100.31(18) . . . . ?
C14 B4 B8 B10 62.4(2) . . . . ?
C14 B5 B8 B4 38.54(15) . . . . ?
C14 B5 B8 B7 -99.54(18) . . . . ?
C14 B5 B8 B9 1.9(2) . . . . ?
C14 B5 B8 B10 -62.3(2) . . . . ?
C18 C19 C20 C15 0.0(3) . . . . ?
C18 C21 C22 C23 173.34(18) . . . . ?
C15 C14 C13 P1 -7.23(19) . . . . ?
C15 C14 C13 B6 -108.83(18) . . . . ?
C15 C14 C13 B1 -147.49(16) . . . . ?
C15 C14 C13 B3 107.00(17) . . . . ?
C15 C14 C13 B2 146.06(16) . . . . ?
C15 C14 B6 C13 109.36(17) . . . . ?
C15 C14 B6 B1 146.05(17) . . . . ?
C15 C14 B6 B7 -150.54(17) . . . . ?
C15 C14 B6 B5 -112.2(2) . . . . ?
C15 C14 B3 C13 -109.85(17) . . . . ?
C15 C14 B3 B2 -146.52(16) . . . . ?
C15 C14 B3 B4 111.40(19) . . . . ?
C15 C14 B3 B9 150.17(17) . . . . ?
C15 C14 B4 B3 -107.47(18) . . . . ?
C15 C14 B4 B5 111.8(2) . . . . ?
C15 C14 B4 B9 -146.35(17) . . . . ?
C15 C14 B4 B8 150.83(17) . . . . ?
C15 C14 B5 B6 109.12(19) . . . . ?
C15 C14 B5 B4 -110.4(2) . . . . ?
C15 C14 B5 B7 147.28(18) . . . . ?
C15 C14 B5 B8 -149.69(17) . . . . ?
C15 C16 C17 C18 0.4(3) . . . . ?
C13 P1 C7 C12 -130.65(16) . . . . ?
C13 P1 C7 C8 51.8(2) . . . . ?
C13 P1 C6 C1 81.36(18) . . . . ?
C13 P1 C6 C5 -105.16(19) . . . . ?
C13 C14 C15 C20 86.0(2) . . . . ?
C13 C14 C15 C16 -97.1(2) . . . . ?
C13 C14 B6 B1 36.69(14) . . . . ?
C13 C14 B6 B7 100.10(17) . . . . ?
C13 C14 B6 B5 138.42(17) . . . . ?
C13 C14 B3 B2 -36.67(13) . . . . ?
C13 C14 B3 B4 -138.75(16) . . . . ?
C13 C14 B3 B9 -99.99(17) . . . . ?
C13 C14 B4 B3 37.45(14) . . . . ?
C13 C14 B4 B5 -103.26(16) . . . . ?
C13 C14 B4 B9 -1.42(19) . . . . ?
C13 C14 B4 B8 -64.25(19) . . . . ?
C13 C14 B5 B6 -38.00(15) . . . . ?
C13 C14 B5 B4 102.47(17) . . . . ?
C13 C14 B5 B7 0.2(2) . . . . ?
C13 C14 B5 B8 63.2(2) . . . . ?
C13 B6 B1 B2 34.83(15) . . . . ?
C13 B6 B1 B7 135.94(18) . . . . ?
C13 B6 B1 B10 98.39(17) . . . . ?
C13 B6 B7 B1 -38.31(15) . . . . ?
C13 B6 B7 B5 99.99(17) . . . . ?
C13 B6 B7 B10 -0.9(2) . . . . ?
C13 B6 B7 B8 62.0(2) . . . . ?
C13 B6 B5 C14 36.72(14) . . . . ?
C13 B6 B5 B4 1.9(2) . . . . ?
C13 B6 B5 B7 -99.61(17) . . . . ?
C13 B6 B5 B8 -61.56(19) . . . . ?
C13 B1 B2 B3 35.27(15) . . . . ?
C13 B1 B2 B9 98.04(18) . . . . ?
C13 B1 B2 B10 135.34(18) . . . . ?
C13 B1 B7 B6 38.46(15) . . . . ?
C13 B1 B7 B5 0.6(2) . . . . ?
C13 B1 B7 B10 -99.39(18) . . . . ?
C13 B1 B7 B8 -62.8(2) . . . . ?
C13 B1 B10 B2 -38.63(16) . . . . ?
C13 B1 B10 B7 99.37(18) . . . . ?
C13 B1 B10 B9 -1.4(2) . . . . ?
C13 B1 B10 B8 62.2(2) . . . . ?
C13 B3 B2 B1 -35.08(14) . . . . ?
C13 B3 B2 B9 -135.89(17) . . . . ?
C13 B3 B2 B10 -98.16(18) . . . . ?
C13 B3 B4 C14 -36.28(14) . . . . ?
C13 B3 B4 B5 -1.5(2) . . . . ?
C13 B3 B4 B9 99.53(18) . . . . ?
C13 B3 B4 B8 61.7(2) . . . . ?
C13 B3 B9 B2 38.19(15) . . . . ?
C13 B3 B9 B4 -99.91(17) . . . . ?
C13 B3 B9 B10 0.6(2) . . . . ?
C13 B3 B9 B8 -62.0(2) . . . . ?
C13 B2 B9 B3 -38.57(15) . . . . ?
C13 B2 B9 B4 -1.0(2) . . . . ?
C13 B2 B9 B10 99.13(18) . . . . ?
C13 B2 B9 B8 62.6(2) . . . . ?
C13 B2 B10 B1 38.74(16) . . . . ?
C13 B2 B10 B7 1.1(2) . . . . ?
C13 B2 B10 B9 -99.65(19) . . . . ?
C13 B2 B10 B8 -62.6(2) . . . . ?
C19 C18 C21 C34 -132.4(2) . . . . ?
C19 C18 C21 C22 50.4(3) . . . . ?
C19 C18 C17 C16 0.6(3) . . . . ?
C29 C34 C21 C18 -170.61(17) . . . . ?
C29 C34 C21 C22 6.6(3) . . . . ?
C29 C34 C33 C32 2.5(3) . . . . ?
C29 C28 C23 C22 4.9(3) . . . . ?
C29 C28 C23 C24 -177.21(18) . . . . ?
C29 C28 C27 C26 177.2(2) . . . . ?
C29 C30 C31 C32 0.2(4) . . . . ?
C34 C29 C28 C23 -2.1(3) . . . . ?
C34 C29 C28 C27 179.22(19) . . . . ?
C34 C29 C30 C31 1.9(3) . . . . ?
C34 C21 C22 C23 -3.9(3) . . . . ?
C34 C33 C32 C31 -0.4(4) . . . . ?
C21 C18 C19 C20 -177.28(19) . . . . ?
C21 C18 C17 C16 177.11(19) . . . . ?
C21 C34 C33 C32 -179.6(2) . . . . ?
C20 C15 C16 C17 -1.3(3) . . . . ?
C16 C15 C20 C19 1.1(3) . . . . ?
C7 P1 C13 C14 82.23(13) . . . . ?
C7 P1 C13 B6 147.13(14) . . . . ?
C7 P1 C13 B1 -143.81(16) . . . . ?
C7 P1 C13 B3 14.19(17) . . . . ?
C7 P1 C13 B2 -63.9(2) . . . . ?
C7 P1 C6 C1 -169.75(16) . . . . ?
C7 P1 C6 C5 3.7(2) . . . . ?
C7 C12 C11 C10 -1.0(4) . . . . ?
C7 C8 C9 C10 -0.9(4) . . . . ?
C28 C29 C34 C21 -3.6(3) . . . . ?
C28 C29 C34 C33 174.39(18) . . . . ?
C28 C29 C30 C31 -175.6(2) . . . . ?
C28 C23 C22 C21 -1.9(3) . . . . ?
C28 C23 C24 C25 -0.6(3) . . . . ?
C28 C27 C26 C25 0.5(4) . . . . ?
C23 C28 C27 C26 -1.5(3) . . . . ?
C23 C24 C25 C26 -0.4(4) . . . . ?
C17 C18 C19 C20 -0.8(3) . . . . ?
C17 C18 C21 C34 51.2(3) . . . . ?
C17 C18 C21 C22 -125.9(2) . . . . ?
C22 C23 C24 C25 177.3(2) . . . . ?
C33 C34 C21 C18 11.5(3) . . . . ?
C33 C34 C21 C22 -171.30(19) . . . . ?
C33 C32 C31 C30 -1.0(4) . . . . ?
C6 P1 C13 C14 -168.42(12) . . . . ?
C6 P1 C13 B6 -103.52(14) . . . . ?
C6 P1 C13 B1 -34.47(17) . . . . ?
C6 P1 C13 B3 123.54(16) . . . . ?
C6 P1 C13 B2 45.4(2) . . . . ?
C6 P1 C7 C12 122.12(17) . . . . ?
C6 P1 C7 C8 -55.4(2) . . . . ?
C6 C1 C2 C3 -2.2(4) . . . . ?
C6 C5 C4 C3 -1.9(4) . . . . ?
C30 C29 C34 C21 178.91(18) . . . . ?
C30 C29 C34 C33 -3.1(3) . . . . ?
C30 C29 C28 C23 175.26(19) . . . . ?
C30 C29 C28 C27 -3.4(3) . . . . ?
C12 C7 C8 C9 -0.7(4) . . . . ?
C12 C11 C10 C9 -0.7(4) . . . . ?
C24 C23 C22 C21 -179.76(19) . . . . ?
C24 C25 C26 C27 0.5(4) . . . . ?
C27 C28 C23 C22 -176.39(18) . . . . ?
C27 C28 C23 C24 1.5(3) . . . . ?
B6 C14 C15 C20 15.6(3) . . . . ?
B6 C14 C15 C16 -167.54(17) . . . . ?
B6 C14 C13 P1 101.60(14) . . . . ?
B6 C14 C13 B1 -38.67(15) . . . . ?
B6 C14 C13 B3 -144.17(15) . . . . ?
B6 C14 C13 B2 -105.11(17) . . . . ?
B6 C14 B3 C13 33.13(14) . . . . ?
B6 C14 B3 B2 -3.54(19) . . . . ?
B6 C14 B3 B4 -105.62(17) . . . . ?
B6 C14 B3 B9 -66.85(19) . . . . ?
B6 C14 B4 B3 102.82(18) . . . . ?
B6 C14 B4 B5 -37.88(17) . . . . ?
B6 C14 B4 B9 63.9(2) . . . . ?
B6 C14 B4 B8 1.1(2) . . . . ?
B6 C14 B5 B4 140.47(18) . . . . ?
B6 C14 B5 B7 38.16(16) . . . . ?
B6 C14 B5 B8 101.20(19) . . . . ?
B6 C13 B1 B2 -140.46(17) . . . . ?
B6 C13 B1 B7 -38.38(16) . . . . ?
B6 C13 B1 B10 -101.09(18) . . . . ?
B6 C13 B3 C14 -32.93(14) . . . . ?
B6 C13 B3 B2 104.82(17) . . . . ?
B6 C13 B3 B4 2.8(2) . . . . ?
B6 C13 B3 B9 65.6(2) . . . . ?
B6 C13 B2 B1 37.36(16) . . . . ?
B6 C13 B2 B3 -103.02(17) . . . . ?
B6 C13 B2 B9 -64.5(2) . . . . ?
B6 C13 B2 B10 -1.7(2) . . . . ?
B6 B1 B2 C13 -35.11(15) . . . . ?
B6 B1 B2 B3 0.2(2) . . . . ?
B6 B1 B2 B9 62.9(2) . . . . ?
B6 B1 B2 B10 100.24(19) . . . . ?
B6 B1 B7 B5 -37.81(17) . . . . ?
B6 B1 B7 B10 -137.85(18) . . . . ?
B6 B1 B7 B8 -101.24(18) . . . . ?
B6 B1 B10 B2 -100.85(18) . . . . ?
B6 B1 B10 B7 37.16(15) . . . . ?
B6 B1 B10 B9 -63.6(2) . . . . ?
B6 B1 B10 B8 0.0(2) . . . . ?
B6 B7 B5 C14 -38.03(15) . . . . ?
B6 B7 B5 B4 -99.74(17) . . . . ?
B6 B7 B5 B8 -137.45(18) . . . . ?
B6 B7 B10 B1 -37.64(16) . . . . ?
B6 B7 B10 B2 -0.1(2) . . . . ?
B6 B7 B10 B9 63.3(2) . . . . ?
B6 B7 B10 B8 101.07(18) . . . . ?
B6 B7 B8 B4 1.1(2) . . . . ?
B6 B7 B8 B5 38.38(16) . . . . ?
B6 B7 B8 B9 -62.0(2) . . . . ?
B6 B7 B8 B10 -100.20(19) . . . . ?
B6 B5 B8 B4 100.49(17) . . . . ?
B6 B5 B8 B7 -37.59(15) . . . . ?
B6 B5 B8 B9 63.8(2) . . . . ?
B6 B5 B8 B10 -0.4(2) . . . . ?
C8 C7 C12 C11 1.7(3) . . . . ?
C8 C9 C10 C11 1.6(5) . . . . ?
C1 C6 C5 C4 -1.2(3) . . . . ?
C5 C6 C1 C2 3.2(3) . . . . ?
B1 C13 B6 C14 138.00(16) . . . . ?
B1 C13 B6 B7 39.18(16) . . . . ?
B1 C13 B6 B5 101.87(18) . . . . ?
B1 C13 B3 C14 -100.13(16) . . . . ?
B1 C13 B3 B2 37.62(16) . . . . ?
B1 C13 B3 B4 -64.4(2) . . . . ?
B1 C13 B3 B9 -1.6(2) . . . . ?
B1 C13 B2 B3 -140.39(17) . . . . ?
B1 C13 B2 B9 -101.87(18) . . . . ?
B1 C13 B2 B10 -39.09(17) . . . . ?
B1 B6 B7 B5 138.29(18) . . . . ?
B1 B6 B7 B10 37.44(17) . . . . ?
B1 B6 B7 B8 100.3(2) . . . . ?
B1 B6 B5 C14 98.64(17) . . . . ?
B1 B6 B5 B4 63.87(19) . . . . ?
B1 B6 B5 B7 -37.69(16) . . . . ?
B1 B6 B5 B8 0.4(2) . . . . ?
B1 B2 B9 B3 -100.56(18) . . . . ?
B1 B2 B9 B4 -63.0(2) . . . . ?
B1 B2 B9 B10 37.14(16) . . . . ?
B1 B2 B9 B8 0.6(2) . . . . ?
B1 B2 B10 B7 -37.63(17) . . . . ?
B1 B2 B10 B9 -138.39(19) . . . . ?
B1 B2 B10 B8 -101.3(2) . . . . ?
B1 B7 B5 C14 -0.5(2) . . . . ?
B1 B7 B5 B6 37.53(17) . . . . ?
B1 B7 B5 B4 -62.2(2) . . . . ?
B1 B7 B5 B8 -99.9(2) . . . . ?
B1 B7 B10 B2 37.49(17) . . . . ?
B1 B7 B10 B9 100.98(18) . . . . ?
B1 B7 B10 B8 138.71(17) . . . . ?
B1 B7 B8 B4 64.6(2) . . . . ?
B1 B7 B8 B5 101.89(18) . . . . ?
B1 B7 B8 B9 1.5(2) . . . . ?
B1 B7 B8 B10 -36.69(16) . . . . ?
B1 B10 B8 B4 -63.1(2) . . . . ?
B1 B10 B8 B7 37.18(16) . . . . ?
B1 B10 B8 B5 0.2(2) . . . . ?
B1 B10 B8 B9 -100.58(18) . . . . ?
B3 C14 C15 C20 155.61(18) . . . . ?
B3 C14 C15 C16 -27.5(2) . . . . ?
B3 C14 C13 P1 -114.23(14) . . . . ?
B3 C14 C13 B6 144.17(15) . . . . ?
B3 C14 C13 B1 105.50(16) . . . . ?
B3 C14 C13 B2 39.06(15) . . . . ?
B3 C14 B6 C13 -33.04(14) . . . . ?
B3 C14 B6 B1 3.7(2) . . . . ?
B3 C14 B6 B7 67.06(19) . . . . ?
B3 C14 B6 B5 105.38(17) . . . . ?
B3 C14 B4 B5 -140.71(18) . . . . ?
B3 C14 B4 B9 -38.88(15) . . . . ?
B3 C14 B4 B8 -101.70(19) . . . . ?
B3 C14 B5 B6 -103.16(18) . . . . ?
B3 C14 B5 B4 37.31(17) . . . . ?
B3 C14 B5 B7 -65.0(2) . . . . ?
B3 C14 B5 B8 -2.0(2) . . . . ?
B3 C13 B6 C14 33.13(15) . . . . ?
B3 C13 B6 B1 -104.87(17) . . . . ?
B3 C13 B6 B7 -65.7(2) . . . . ?
B3 C13 B6 B5 -3.0(2) . . . . ?
B3 C13 B1 B6 102.95(17) . . . . ?
B3 C13 B1 B2 -37.52(16) . . . . ?
B3 C13 B1 B7 64.6(2) . . . . ?
B3 C13 B1 B10 1.9(2) . . . . ?
B3 C13 B2 B1 140.39(17) . . . . ?
B3 C13 B2 B9 38.52(15) . . . . ?
B3 C13 B2 B10 101.29(18) . . . . ?
B3 B2 B9 B4 37.58(15) . . . . ?
B3 B2 B9 B10 137.70(19) . . . . ?
B3 B2 B9 B8 101.13(18) . . . . ?
B3 B2 B10 B1 101.02(18) . . . . ?
B3 B2 B10 B7 63.4(2) . . . . ?
B3 B2 B10 B9 -37.37(16) . . . . ?
B3 B2 B10 B8 -0.3(2) . . . . ?
B3 B4 B5 C14 -35.21(15) . . . . ?
B3 B4 B5 B6 -0.3(2) . . . . ?
B3 B4 B5 B7 62.5(2) . . . . ?
B3 B4 B5 B8 100.25(19) . . . . ?
B3 B4 B9 B2 -37.45(15) . . . . ?
B3 B4 B9 B10 -100.54(18) . . . . ?
B3 B4 B9 B8 -137.68(18) . . . . ?
B3 B4 B8 B7 -64.0(2) . . . . ?
B3 B4 B8 B5 -101.23(18) . . . . ?
B3 B4 B8 B9 37.60(16) . . . . ?
B3 B4 B8 B10 -0.3(2) . . . . ?
B3 B9 B10 B1 0.5(2) . . . . ?
B3 B9 B10 B2 37.65(17) . . . . ?
B3 B9 B10 B7 -63.2(2) . . . . ?
B3 B9 B10 B8 -101.01(19) . . . . ?
B3 B9 B8 B4 -37.93(17) . . . . ?
B3 B9 B8 B7 62.0(2) . . . . ?
B3 B9 B8 B5 -1.2(2) . . . . ?
B3 B9 B8 B10 100.04(19) . . . . ?
B2 C13 B6 C14 100.47(17) . . . . ?
B2 C13 B6 B1 -37.52(17) . . . . ?
B2 C13 B6 B7 1.7(2) . . . . ?
B2 C13 B6 B5 64.3(2) . . . . ?
B2 C13 B1 B6 140.46(17) . . . . ?
B2 C13 B1 B7 102.09(19) . . . . ?
B2 C13 B1 B10 39.37(16) . . . . ?
B2 C13 B3 C14 -137.75(15) . . . . ?
B2 C13 B3 B4 -102.00(17) . . . . ?
B2 C13 B3 B9 -39.19(16) . . . . ?
B2 B1 B7 B6 100.12(18) . . . . ?
B2 B1 B7 B5 62.3(2) . . . . ?
B2 B1 B7 B10 -37.73(16) . . . . ?
B2 B1 B7 B8 -1.1(2) . . . . ?
B2 B1 B10 B7 138.00(18) . . . . ?
B2 B1 B10 B9 37.25(17) . . . . ?
B2 B1 B10 B8 100.83(19) . . . . ?
B2 B3 B4 C14 -97.93(17) . . . . ?
B2 B3 B4 B5 -63.1(2) . . . . ?
B2 B3 B4 B9 37.88(16) . . . . ?
B2 B3 B4 B8 0.1(2) . . . . ?
B2 B3 B9 B4 -138.10(18) . . . . ?
B2 B3 B9 B10 -37.57(17) . . . . ?
B2 B3 B9 B8 -100.19(19) . . . . ?
B2 B9 B10 B1 -37.18(16) . . . . ?
B2 B9 B10 B7 -100.84(18) . . . . ?
B2 B9 B10 B8 -138.66(18) . . . . ?
B2 B9 B8 B4 -101.22(18) . . . . ?
B2 B9 B8 B7 -1.3(2) . . . . ?
B2 B9 B8 B5 -64.4(2) . . . . ?
B2 B9 B8 B10 36.75(16) . . . . ?
B2 B10 B8 B4 0.4(2) . . . . ?
B2 B10 B8 B7 100.69(19) . . . . ?
B2 B10 B8 B5 63.8(2) . . . . ?
B2 B10 B8 B9 -37.08(17) . . . . ?
B4 C14 C15 C20 -132.4(2) . . . . ?
B4 C14 C15 C16 44.6(2) . . . . ?
B4 C14 C13 P1 -152.46(12) . . . . ?
B4 C14 C13 B6 105.94(16) . . . . ?
B4 C14 C13 B1 67.28(18) . . . . ?
B4 C14 C13 B3 -38.23(14) . . . . ?
B4 C14 C13 B2 0.83(19) . . . . ?
B4 C14 B6 C13 -100.57(17) . . . . ?
B4 C14 B6 B1 -63.9(2) . . . . ?
B4 C14 B6 B7 -0.5(2) . . . . ?
B4 C14 B6 B5 37.85(17) . . . . ?
B4 C14 B3 C13 138.75(16) . . . . ?
B4 C14 B3 B2 102.08(17) . . . . ?
B4 C14 B3 B9 38.77(16) . . . . ?
B4 C14 B5 B6 -140.47(18) . . . . ?
B4 C14 B5 B7 -102.31(19) . . . . ?
B4 C14 B5 B8 -39.27(16) . . . . ?
B4 B3 B2 C13 98.30(16) . . . . ?
B4 B3 B2 B1 63.2(2) . . . . ?
B4 B3 B2 B9 -37.59(16) . . . . ?
B4 B3 B2 B10 0.1(2) . . . . ?
B4 B3 B9 B2 138.10(18) . . . . ?
B4 B3 B9 B10 100.5(2) . . . . ?
B4 B3 B9 B8 37.91(17) . . . . ?
B4 B5 B8 B7 -138.08(18) . . . . ?
B4 B5 B8 B9 -36.68(17) . . . . ?
B4 B5 B8 B10 -100.86(19) . . . . ?
B4 B9 B10 B1 64.0(2) . . . . ?
B4 B9 B10 B2 101.14(18) . . . . ?
B4 B9 B10 B7 0.3(2) . . . . ?
B4 B9 B10 B8 -37.52(16) . . . . ?
B4 B9 B8 B7 99.94(19) . . . . ?
B4 B9 B8 B5 36.77(17) . . . . ?
B4 B9 B8 B10 137.97(18) . . . . ?
B7 B6 B1 C13 -135.94(18) . . . . ?
B7 B6 B1 B2 -101.10(19) . . . . ?
B7 B6 B1 B10 -37.55(16) . . . . ?
B7 B6 B5 C14 136.32(18) . . . . ?
B7 B6 B5 B4 101.56(19) . . . . ?
B7 B6 B5 B8 38.05(16) . . . . ?
B7 B1 B2 C13 -97.70(18) . . . . ?
B7 B1 B2 B3 -62.4(2) . . . . ?
B7 B1 B2 B9 0.3(2) . . . . ?
B7 B1 B2 B10 37.65(17) . . . . ?
B7 B1 B10 B2 -138.00(18) . . . . ?
B7 B1 B10 B9 -100.8(2) . . . . ?
B7 B1 B10 B8 -37.17(17) . . . . ?
B7 B5 B8 B4 138.08(18) . . . . ?
B7 B5 B8 B9 101.4(2) . . . . ?
B7 B5 B8 B10 37.22(17) . . . . ?
B7 B10 B8 B4 -100.31(19) . . . . ?
B7 B10 B8 B5 -36.94(16) . . . . ?
B7 B10 B8 B9 -137.76(17) . . . . ?
B5 C14 C15 C20 -58.2(3) . . . . ?
B5 C14 C15 C16 118.7(2) . . . . ?
B5 C14 C13 P1 140.51(14) . . . . ?
B5 C14 C13 B6 38.92(16) . . . . ?
B5 C14 C13 B1 0.3(2) . . . . ?
B5 C14 C13 B3 -105.25(17) . . . . ?
B5 C14 C13 B2 -66.19(19) . . . . ?
B5 C14 B6 C13 -138.42(17) . . . . ?
B5 C14 B6 B1 -101.73(18) . . . . ?
B5 C14 B6 B7 -38.32(16) . . . . ?
B5 C14 B3 C13 101.24(17) . . . . ?
B5 C14 B3 B2 64.6(2) . . . . ?
B5 C14 B3 B4 -37.52(17) . . . . ?
B5 C14 B3 B9 1.2(2) . . . . ?
B5 C14 B4 B3 140.71(18) . . . . ?
B5 C14 B4 B9 101.83(18) . . . . ?
B5 C14 B4 B8 39.00(17) . . . . ?
B5 B6 B1 C13 -98.60(16) . . . . ?
B5 B6 B1 B2 -63.77(19) . . . . ?
B5 B6 B1 B7 37.34(16) . . . . ?
B5 B6 B1 B10 -0.2(2) . . . . ?
B5 B6 B7 B1 -138.29(18) . . . . ?
B5 B6 B7 B10 -100.9(2) . . . . ?
B5 B6 B7 B8 -38.02(17) . . . . ?
B5 B4 B9 B3 100.84(18) . . . . ?
B5 B4 B9 B2 63.4(2) . . . . ?
B5 B4 B9 B10 0.3(2) . . . . ?
B5 B4 B9 B8 -36.84(16) . . . . ?
B5 B4 B8 B7 37.22(17) . . . . ?
B5 B4 B8 B9 138.83(18) . . . . ?
B5 B4 B8 B10 100.9(2) . . . . ?
B5 B7 B10 B1 -101.76(18) . . . . ?
B5 B7 B10 B2 -64.3(2) . . . . ?
B5 B7 B10 B9 -0.8(2) . . . . ?
B5 B7 B10 B8 36.95(16) . . . . ?
B5 B7 B8 B4 -37.31(16) . . . . ?
B5 B7 B8 B9 -100.41(18) . . . . ?
B5 B7 B8 B10 -138.59(17) . . . . ?
B9 B3 B2 C13 135.89(17) . . . . ?
B9 B3 B2 B1 100.81(18) . . . . ?
B9 B3 B2 B10 37.73(17) . . . . ?
B9 B3 B4 C14 -135.81(17) . . . . ?
B9 B3 B4 B5 -101.03(19) . . . . ?
B9 B3 B4 B8 -37.79(17) . . . . ?
B9 B2 B10 B1 138.39(19) . . . . ?
B9 B2 B10 B7 100.8(2) . . . . ?
B9 B2 B10 B8 37.05(17) . . . . ?
B9 B4 B5 C14 -98.48(17) . . . . ?
B9 B4 B5 B6 -63.5(2) . . . . ?
B9 B4 B5 B7 -0.8(2) . . . . ?
B9 B4 B5 B8 36.98(16) . . . . ?
B9 B4 B8 B7 -101.6(2) . . . . ?
B9 B4 B8 B5 -138.83(18) . . . . ?
B9 B4 B8 B10 -37.89(17) . . . . ?
B9 B10 B8 B4 37.45(16) . . . . ?
B9 B10 B8 B7 137.76(17) . . . . ?
B9 B10 B8 B5 100.83(18) . . . . ?
C4 C3 C2 C1 -1.0(4) . . . . ?
B10 B1 B2 C13 -135.34(18) . . . . ?
B10 B1 B2 B3 -100.08(19) . . . . ?
B10 B1 B2 B9 -37.31(16) . . . . ?
B10 B1 B7 B6 137.85(18) . . . . ?
B10 B1 B7 B5 100.0(2) . . . . ?
B10 B1 B7 B8 36.61(17) . . . . ?
B10 B2 B9 B3 -137.70(18) . . . . ?
B10 B2 B9 B4 -100.11(19) . . . . ?
B10 B2 B9 B8 -36.56(17) . . . . ?
B10 B7 B5 C14 62.7(2) . . . . ?
B10 B7 B5 B6 100.71(18) . . . . ?
B10 B7 B5 B4 1.0(2) . . . . ?
B10 B7 B5 B8 -36.74(16) . . . . ?
B10 B7 B8 B4 101.27(19) . . . . ?
B10 B7 B8 B5 138.59(17) . . . . ?
B10 B7 B8 B9 38.18(16) . . . . ?
B10 B9 B8 B4 -137.97(18) . . . . ?
B10 B9 B8 B7 -38.03(17) . . . . ?
B10 B9 B8 B5 -101.2(2) . . . . ?
C2 C3 C4 C5 3.0(4) . . . . ?
B8 B4 B5 C14 -135.46(18) . . . . ?
B8 B4 B5 B6 -100.53(19) . . . . ?
B8 B4 B5 B7 -37.77(16) . . . . ?
B8 B4 B9 B3 137.68(18) . . . . ?
B8 B4 B9 B2 100.23(19) . . . . ?
B8 B4 B9 B10 37.14(16) . . . . ?
B8 B7 B5 C14 99.42(18) . . . . ?
B8 B7 B5 B6 137.45(18) . . . . ?
B8 B7 B5 B4 37.72(16) . . . . ?
B8 B7 B10 B1 -138.71(17) . . . . ?
B8 B7 B10 B2 -101.22(19) . . . . ?
B8 B7 B10 B9 -37.73(16) . . . . ?
B8 B9 B10 B1 101.48(19) . . . . ?
B8 B9 B10 B2 138.66(18) . . . . ?
B8 B9 B10 B7 37.82(16) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.328 0.250 216.9 39.0 '1 THF'
2 0.000 0.672 0.750 216.9 39.0 '1 THF'
3 0.500 0.172 0.750 216.9 39.0 '1 THF'
4 0.500 0.828 0.250 216.9 39.0 '1 THF'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_cb-ph-poan_sq
_database_code_depnum_ccdc_archive 'CCDC 2215438'
loop_
_audit_author_name
_audit_author_address
'Li Wang'
;Fuzhou University
China
;
_audit_update_record             
;
2023-07-30 deposited with the CCDC.	2023-08-02 downloaded from the CCDC.
;
_audit_creation_date             2023-07-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H33 B10 O P'
_chemical_formula_sum            'C34.50 H33.50 B10 Cl1.50 O P'
_chemical_formula_weight         656.36
_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'
Cl Cl 0.1484 0.1585 '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                   11.4493(12)
_cell_length_b                   12.8915(14)
_cell_length_c                   13.2464(14)
_cell_angle_alpha                63.033(3)
_cell_angle_beta                 88.703(4)
_cell_angle_gamma                76.711(4)
_cell_volume                     1688.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.63
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.230
_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            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             678
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_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       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            36697
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         2.250
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5091
_reflns_number_total             6864
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       SMART
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6864
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0518
_refine_ls_restrained_S_all      1.026
_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)+(0.0516P)²+0.9260P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1294
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
2. Rigid bond restraints
 C9, C10
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3.a Aromatic/amide H refined with riding coordinates:
 C20(H005), C19(H009), C16(H00B), C5(H00E), C17(H00G), C23(H00I), C1(H00J),
 C33(H00L), C28(H00M), C4(H00N), C30(H00P), C2(H00Q), C24(H00R), C3(H00S),
 C32(H00T), C31(H00U), C26(H00V), C25(H00W), C12(H00X), C8(H00Y), C9(H017),
 C11(H019), C10(H01C)
3.b Boron cage BH refined with riding coordinates:
 B4(H00Z), B1(H010), B5(H011), B3(H012), B6(H014), B2(H015), B7(H016),
 B8(H018), B10(H01A), B9(H01B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.89573(4) 0.39889(5) 0.24853(5) 0.02429(14) Uani 1 1 d . . . . .
O1 O 0.84251(12) 0.49957(12) 0.13718(13) 0.0321(4) Uani 1 1 d . . . . .
C15 C 0.59573(16) 0.39646(17) 0.25460(17) 0.0227(4) Uani 1 1 d . . . . .
C20 C 0.54655(17) 0.40089(18) 0.35041(18) 0.0267(5) Uani 1 1 d . . . . .
H005 H 0.572460 0.336116 0.421978 0.032 Uiso 1 1 calc R U . . .
C14 C 0.68307(16) 0.28310(17) 0.26718(17) 0.0236(4) Uani 1 1 d . . . . .
C22 C 0.20935(18) 0.73160(18) 0.17166(18) 0.0276(5) Uani 1 1 d . . . . .
C21 C 0.32599(18) 0.70726(18) 0.22219(18) 0.0272(5) Uani 1 1 d . . . . .
C19 C 0.45982(18) 0.50035(18) 0.34027(18) 0.0273(5) Uani 1 1 d . . . . .
H009 H 0.428220 0.501631 0.405108 0.033 Uiso 1 1 calc R U . . .
C18 C 0.41934(17) 0.59826(18) 0.23460(17) 0.0254(4) Uani 1 1 d . . . . .
C16 C 0.55526(18) 0.49426(18) 0.14874(18) 0.0281(5) Uani 1 1 d . . . . .
H00B H 0.586875 0.493266 0.083806 0.034 Uiso 1 1 calc R U . . .
C6 C 1.05719(17) 0.34738(17) 0.25109(18) 0.0246(4) Uani 1 1 d . . . . .
C13 C 0.83543(16) 0.26664(17) 0.27600(17) 0.0240(4) Uani 1 1 d . . . . .
C5 C 1.10195(18) 0.37256(18) 0.14562(19) 0.0303(5) Uani 1 1 d . . . . .
H00E H 1.048537 0.408356 0.080453 0.036 Uiso 1 1 calc R U . . .
C29 C 0.26725(19) 0.89127(19) 0.24345(19) 0.0319(5) Uani 1 1 d . . . . .
C17 C 0.46795(18) 0.59339(19) 0.13938(18) 0.0309(5) Uani 1 1 d . . . . .
H00G H 0.441381 0.657978 0.067835 0.037 Uiso 1 1 calc R U . . .
C34 C 0.35506(18) 0.78356(18) 0.26144(18) 0.0290(5) Uani 1 1 d . . . . .
C23 C 0.17048(19) 0.65122(19) 0.14165(19) 0.0312(5) Uani 1 1 d . . . . .
H00I H 0.224977 0.580785 0.151735 0.037 Uiso 1 1 calc R U . . .
C1 C 1.13797(18) 0.29272(19) 0.34756(19) 0.0310(5) Uani 1 1 d . . . . .
H00J H 1.109834 0.274649 0.418566 0.037 Uiso 1 1 calc R U . . .
C27 C 0.12177(19) 0.83973(19) 0.1549(2) 0.0327(5) Uani 1 1 d . . . . .
C33 C 0.47014(19) 0.7614(2) 0.31681(19) 0.0341(5) Uani 1 1 d . . . . .
H00L H 0.529522 0.693300 0.328227 0.041 Uiso 1 1 calc R U . . .
C28 C 0.1542(2) 0.91742(19) 0.1888(2) 0.0361(5) Uani 1 1 d . . . . .
H00M H 0.098778 0.988834 0.174541 0.043 Uiso 1 1 calc R U . . .
C4 C 1.2253(2) 0.3448(2) 0.1368(2) 0.0371(5) Uani 1 1 d . . . . .
H00N H 1.254413 0.361889 0.066304 0.045 Uiso 1 1 calc R U . . .
C7 C 0.86785(18) 0.4327(2) 0.3659(2) 0.0350(5) Uani 1 1 d . . . . .
C30 C 0.2981(2) 0.9694(2) 0.2820(2) 0.0399(6) Uani 1 1 d . . . . .
H00P H 0.241621 1.039381 0.270117 0.048 Uiso 1 1 calc R U . . .
C2 C 1.26108(19) 0.2650(2) 0.3380(2) 0.0389(6) Uani 1 1 d . . . . .
H00Q H 1.314962 0.227883 0.402955 0.047 Uiso 1 1 calc R U . . .
C24 C 0.0556(2) 0.6753(2) 0.0986(2) 0.0377(5) Uani 1 1 d . . . . .
H00R H 0.032340 0.620479 0.080863 0.045 Uiso 1 1 calc R U . . .
C3 C 1.30386(19) 0.2917(2) 0.2339(2) 0.0418(6) Uani 1 1 d . . . . .
H00S H 1.386520 0.273827 0.228651 0.050 Uiso 1 1 calc R U . . .
C32 C 0.4944(2) 0.8375(2) 0.3530(2) 0.0412(6) Uani 1 1 d . . . . .
H00T H 0.569578 0.819869 0.390303 0.049 Uiso 1 1 calc R U . . .
C31 C 0.4077(2) 0.9436(2) 0.3352(2) 0.0445(6) Uani 1 1 d . . . . .
H00U H 0.426272 0.995230 0.360212 0.053 Uiso 1 1 calc R U . . .
C26 C 0.0028(2) 0.8613(2) 0.1077(2) 0.0425(6) Uani 1 1 d . . . . .
H00V H -0.053768 0.931338 0.095474 0.051 Uiso 1 1 calc R U . . .
C25 C -0.0296(2) 0.7823(2) 0.0803(2) 0.0452(6) Uani 1 1 d . . . . .
H00W H -0.107737 0.798120 0.049547 0.054 Uiso 1 1 calc R U . . .
C12 C 0.9035(2) 0.3506(3) 0.4798(2) 0.0436(6) Uani 1 1 d . . . . .
H00X H 0.937514 0.270311 0.499550 0.052 Uiso 1 1 calc R U . . .
C8 C 0.8162(2) 0.5527(2) 0.3359(3) 0.0477(7) Uani 1 1 d . . . . .
H00Y H 0.792268 0.608485 0.260187 0.057 Uiso 1 1 calc R U . . .
B4 B 0.6504(2) 0.1485(2) 0.3528(2) 0.0297(5) Uani 1 1 d . . . . .
H00Z H 0.567511 0.139896 0.396313 0.036 Uiso 1 1 calc R U . . .
B1 B 0.9045(2) 0.1759(2) 0.2183(2) 0.0285(5) Uani 1 1 d . . . . .
H010 H 0.987121 0.185134 0.174543 0.034 Uiso 1 1 calc R U . . .
B5 B 0.6480(2) 0.2037(2) 0.2033(2) 0.0282(5) Uani 1 1 d . . . . .
H011 H 0.563453 0.231039 0.149837 0.034 Uiso 1 1 calc R U . . .
B3 B 0.7677(2) 0.1929(2) 0.3981(2) 0.0288(5) Uani 1 1 d . . . . .
H012 H 0.761100 0.214551 0.469639 0.035 Uiso 1 1 calc R U . . .
B6 B 0.76316(19) 0.2816(2) 0.1548(2) 0.0253(5) Uani 1 1 d . . . . .
H014 H 0.753583 0.360326 0.070806 0.030 Uiso 1 1 calc R U . . .
B2 B 0.9071(2) 0.1223(2) 0.3679(2) 0.0326(6) Uani 1 1 d . . . . .
H015 H 0.991316 0.097189 0.420979 0.039 Uiso 1 1 calc R U . . .
B7 B 0.7879(2) 0.1334(2) 0.1730(2) 0.0323(6) Uani 1 1 d . . . . .
H016 H 0.794745 0.114406 0.099747 0.039 Uiso 1 1 calc R U . . .
C9 C 0.8007(2) 0.5883(3) 0.4233(3) 0.0631(7) Uani 1 1 d . U . . .
H017 H 0.766150 0.667915 0.405651 0.076 Uiso 1 1 calc R U . . .
B8 B 0.8760(2) 0.0337(2) 0.3059(3) 0.0376(6) Uani 1 1 d . . . . .
H018 H 0.939709 -0.050573 0.319383 0.045 Uiso 1 1 calc R U . . .
C11 C 0.8891(3) 0.3868(3) 0.5638(3) 0.0606(8) Uani 1 1 d . . . . .
H019 H 0.914552 0.331710 0.639384 0.073 Uiso 1 1 calc R U . . .
B10 B 0.7175(2) 0.0506(2) 0.2958(3) 0.0368(6) Uani 1 1 d . . . . .
H01A H 0.678701 -0.022506 0.302274 0.044 Uiso 1 1 calc R U . . .
B9 B 0.7910(2) 0.0450(2) 0.4164(2) 0.0365(6) Uani 1 1 d . . . . .
H01B H 0.799778 -0.031739 0.501617 0.044 Uiso 1 1 calc R U . . .
C10 C 0.8375(3) 0.5035(4) 0.5348(3) 0.0697(9) Uani 1 1 d . U . . .
H01C H 0.826597 0.527106 0.591787 0.084 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O1 1.4739(15) . ?
P1 C6 1.8103(19) . ?
P1 C13 1.866(2) . ?
P1 C7 1.799(2) . ?
C15 C20 1.396(3) . ?
C15 C14 1.509(3) . ?
C15 C16 1.389(3) . ?
C20 H005 0.9300 . ?
C20 C19 1.383(3) . ?
C14 C13 1.708(3) . ?
C14 B4 1.712(3) . ?
C14 B5 1.708(3) . ?
C14 B3 1.740(3) . ?
C14 B6 1.736(3) . ?
C22 C21 1.410(3) . ?
C22 C23 1.422(3) . ?
C22 C27 1.444(3) . ?
C21 C18 1.501(3) . ?
C21 C34 1.404(3) . ?
C19 H009 0.9300 . ?
C19 C18 1.387(3) . ?
C18 C17 1.389(3) . ?
C16 H00B 0.9300 . ?
C16 C17 1.387(3) . ?
C6 C5 1.397(3) . ?
C6 C1 1.386(3) . ?
C13 B1 1.713(3) . ?
C13 B3 1.735(3) . ?
C13 B6 1.733(3) . ?
C13 B2 1.704(3) . ?
C5 H00E 0.9300 . ?
C5 C4 1.391(3) . ?
C29 C34 1.437(3) . ?
C29 C28 1.391(3) . ?
C29 C30 1.428(3) . ?
C17 H00G 0.9300 . ?
C34 C33 1.427(3) . ?
C23 H00I 0.9300 . ?
C23 C24 1.356(3) . ?
C1 H00J 0.9300 . ?
C1 C2 1.390(3) . ?
C27 C28 1.389(3) . ?
C27 C26 1.425(3) . ?
C33 H00L 0.9300 . ?
C33 C32 1.352(3) . ?
C28 H00M 0.9300 . ?
C4 H00N 0.9300 . ?
C4 C3 1.380(3) . ?
C7 C12 1.395(3) . ?
C7 C8 1.390(3) . ?
C30 H00P 0.9300 . ?
C30 C31 1.348(3) . ?
C2 H00Q 0.9300 . ?
C2 C3 1.370(3) . ?
C24 H00R 0.9300 . ?
C24 C25 1.415(3) . ?
C3 H00S 0.9300 . ?
C32 H00T 0.9300 . ?
C32 C31 1.416(3) . ?
C31 H00U 0.9300 . ?
C26 H00V 0.9300 . ?
C26 C25 1.349(3) . ?
C25 H00W 0.9300 . ?
C12 H00X 0.9300 . ?
C12 C11 1.382(4) . ?
C8 H00Y 0.9300 . ?
C8 C9 1.421(4) . ?
B4 H00Z 1.1000 . ?
B4 B5 1.773(4) . ?
B4 B3 1.786(3) . ?
B4 B10 1.774(4) . ?
B4 B9 1.771(3) . ?
B1 H010 1.1000 . ?
B1 B6 1.786(3) . ?
B1 B2 1.777(4) . ?
B1 B7 1.765(3) . ?
B1 B8 1.773(3) . ?
B5 H011 1.1000 . ?
B5 B6 1.774(3) . ?
B5 B7 1.784(3) . ?
B5 B10 1.777(3) . ?
B3 H012 1.1000 . ?
B3 B2 1.779(3) . ?
B3 B9 1.765(3) . ?
B6 H014 1.1000 . ?
B6 B7 1.769(3) . ?
B2 H015 1.1000 . ?
B2 B8 1.778(4) . ?
B2 B9 1.778(3) . ?
B7 H016 1.1000 . ?
B7 B8 1.789(4) . ?
B7 B10 1.788(4) . ?
C9 H017 0.9300 . ?
C9 C10 1.381(5) . ?
B8 H018 1.1000 . ?
B8 B10 1.778(3) . ?
B8 B9 1.781(4) . ?
C11 H019 0.9300 . ?
C11 C10 1.355(5) . ?
B10 H01A 1.1000 . ?
B10 B9 1.787(4) . ?
B9 H01B 1.1000 . ?
C10 H01C 0.9300 . ?

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
O1 P1 C6 111.82(9) . . ?
O1 P1 C13 109.62(8) . . ?
O1 P1 C7 113.94(10) . . ?
C6 P1 C13 104.96(9) . . ?
C7 P1 C6 107.69(10) . . ?
C7 P1 C13 108.38(10) . . ?
C20 C15 C14 119.66(17) . . ?
C16 C15 C20 118.40(18) . . ?
C16 C15 C14 121.75(18) . . ?
C15 C20 H005 119.6 . . ?
C19 C20 C15 120.86(19) . . ?
C19 C20 H005 119.6 . . ?
C15 C14 C13 121.70(15) . . ?
C15 C14 B4 118.13(16) . . ?
C15 C14 B5 120.70(15) . . ?
C15 C14 B3 116.48(17) . . ?
C15 C14 B6 120.74(16) . . ?
C13 C14 B4 109.72(14) . . ?
C13 C14 B3 60.40(12) . . ?
C13 C14 B6 60.43(12) . . ?
B4 C14 B3 62.31(13) . . ?
B4 C14 B6 113.09(16) . . ?
B5 C14 C13 109.65(15) . . ?
B5 C14 B4 62.47(14) . . ?
B5 C14 B3 113.37(16) . . ?
B5 C14 B6 62.03(13) . . ?
B6 C14 B3 112.31(15) . . ?
C21 C22 C23 123.20(18) . . ?
C21 C22 C27 119.17(19) . . ?
C23 C22 C27 117.53(19) . . ?
C22 C21 C18 119.48(18) . . ?
C34 C21 C22 120.60(18) . . ?
C34 C21 C18 119.92(18) . . ?
C20 C19 H009 119.6 . . ?
C20 C19 C18 120.85(19) . . ?
C18 C19 H009 119.6 . . ?
C19 C18 C21 121.53(18) . . ?
C19 C18 C17 118.18(18) . . ?
C17 C18 C21 120.29(18) . . ?
C15 C16 H00B 119.8 . . ?
C17 C16 C15 120.3(2) . . ?
C17 C16 H00B 119.8 . . ?
C5 C6 P1 116.07(15) . . ?
C1 C6 P1 124.99(16) . . ?
C1 C6 C5 118.82(18) . . ?
C14 C13 P1 119.35(12) . . ?
C14 C13 B1 110.28(15) . . ?
C14 C13 B3 60.70(12) . . ?
C14 C13 B6 60.57(12) . . ?
B1 C13 P1 117.22(13) . . ?
B1 C13 B3 113.53(16) . . ?
B1 C13 B6 62.44(13) . . ?
B3 C13 P1 122.97(14) . . ?
B6 C13 P1 112.59(13) . . ?
B6 C13 B3 112.68(15) . . ?
B2 C13 P1 123.62(13) . . ?
B2 C13 C14 110.43(15) . . ?
B2 C13 B1 62.65(14) . . ?
B2 C13 B3 62.31(13) . . ?
B2 C13 B6 113.84(16) . . ?
C6 C5 H00E 119.6 . . ?
C4 C5 C6 120.9(2) . . ?
C4 C5 H00E 119.6 . . ?
C28 C29 C34 119.43(19) . . ?
C28 C29 C30 121.4(2) . . ?
C30 C29 C34 119.2(2) . . ?
C18 C17 H00G 119.3 . . ?
C16 C17 C18 121.4(2) . . ?
C16 C17 H00G 119.3 . . ?
C21 C34 C29 119.51(19) . . ?
C21 C34 C33 123.14(19) . . ?
C33 C34 C29 117.33(19) . . ?
C22 C23 H00I 119.3 . . ?
C24 C23 C22 121.30(19) . . ?
C24 C23 H00I 119.3 . . ?
C6 C1 H00J 120.0 . . ?
C6 C1 C2 119.9(2) . . ?
C2 C1 H00J 120.0 . . ?
C28 C27 C22 119.4(2) . . ?
C28 C27 C26 121.85(19) . . ?
C26 C27 C22 118.7(2) . . ?
C34 C33 H00L 119.4 . . ?
C32 C33 C34 121.2(2) . . ?
C32 C33 H00L 119.4 . . ?
C29 C28 H00M 119.1 . . ?
C27 C28 C29 121.76(19) . . ?
C27 C28 H00M 119.1 . . ?
C5 C4 H00N 120.4 . . ?
C3 C4 C5 119.2(2) . . ?
C3 C4 H00N 120.4 . . ?
C12 C7 P1 124.69(19) . . ?
C8 C7 P1 115.2(2) . . ?
C8 C7 C12 119.8(2) . . ?
C29 C30 H00P 119.4 . . ?
C31 C30 C29 121.2(2) . . ?
C31 C30 H00P 119.4 . . ?
C1 C2 H00Q 119.7 . . ?
C3 C2 C1 120.7(2) . . ?
C3 C2 H00Q 119.7 . . ?
C23 C24 H00R 119.4 . . ?
C23 C24 C25 121.1(2) . . ?
C25 C24 H00R 119.4 . . ?
C4 C3 H00S 119.7 . . ?
C2 C3 C4 120.5(2) . . ?
C2 C3 H00S 119.7 . . ?
C33 C32 H00T 119.3 . . ?
C33 C32 C31 121.4(2) . . ?
C31 C32 H00T 119.3 . . ?
C30 C31 C32 119.6(2) . . ?
C30 C31 H00U 120.2 . . ?
C32 C31 H00U 120.2 . . ?
C27 C26 H00V 119.3 . . ?
C25 C26 C27 121.5(2) . . ?
C25 C26 H00V 119.3 . . ?
C24 C25 H00W 120.1 . . ?
C26 C25 C24 119.8(2) . . ?
C26 C25 H00W 120.1 . . ?
C7 C12 H00X 119.5 . . ?
C11 C12 C7 121.0(3) . . ?
C11 C12 H00X 119.5 . . ?
C7 C8 H00Y 120.7 . . ?
C7 C8 C9 118.6(3) . . ?
C9 C8 H00Y 120.7 . . ?
C14 B4 H00Z 123.9 . . ?
C14 B4 B5 58.64(13) . . ?
C14 B4 B3 59.61(12) . . ?
C14 B4 B10 105.64(17) . . ?
C14 B4 B9 105.81(16) . . ?
B5 B4 H00Z 121.5 . . ?
B5 B4 B3 108.08(17) . . ?
B5 B4 B10 60.13(15) . . ?
B3 B4 H00Z 121.5 . . ?
B10 B4 H00Z 122.0 . . ?
B10 B4 B3 108.07(17) . . ?
B9 B4 H00Z 122.0 . . ?
B9 B4 B5 108.40(18) . . ?
B9 B4 B3 59.49(13) . . ?
B9 B4 B10 60.52(15) . . ?
C13 B1 H010 124.2 . . ?
C13 B1 B6 59.34(12) . . ?
C13 B1 B2 58.44(13) . . ?
C13 B1 B7 105.83(16) . . ?
C13 B1 B8 105.30(18) . . ?
B6 B1 H010 121.6 . . ?
B2 B1 H010 121.5 . . ?
B2 B1 B6 107.89(17) . . ?
B7 B1 H010 121.7 . . ?
B7 B1 B6 59.74(13) . . ?
B7 B1 B2 108.74(17) . . ?
B7 B1 B8 60.74(14) . . ?
B8 B1 H010 122.0 . . ?
B8 B1 B6 108.15(16) . . ?
B8 B1 B2 60.12(15) . . ?
C14 B5 B4 58.89(13) . . ?
C14 B5 H011 123.7 . . ?
C14 B5 B6 59.77(12) . . ?
C14 B5 B7 105.97(16) . . ?
C14 B5 B10 105.70(17) . . ?
B4 B5 H011 121.5 . . ?
B4 B5 B6 108.37(16) . . ?
B4 B5 B7 108.18(17) . . ?
B4 B5 B10 59.95(15) . . ?
B6 B5 H011 121.4 . . ?
B6 B5 B7 59.61(13) . . ?
B6 B5 B10 108.05(16) . . ?
B7 B5 H011 122.1 . . ?
B10 B5 H011 122.2 . . ?
B10 B5 B7 60.27(14) . . ?
C14 B3 B4 58.09(12) . . ?
C14 B3 H012 123.8 . . ?
C14 B3 B2 105.58(17) . . ?
C14 B3 B9 104.90(18) . . ?
C13 B3 C14 58.90(12) . . ?
C13 B3 B4 105.20(17) . . ?
C13 B3 H012 124.1 . . ?
C13 B3 B2 58.01(12) . . ?
C13 B3 B9 104.80(18) . . ?
B4 B3 H012 122.4 . . ?
B2 B3 B4 107.81(18) . . ?
B2 B3 H012 122.1 . . ?
B9 B3 B4 59.84(13) . . ?
B9 B3 H012 123.0 . . ?
B9 B3 B2 60.22(14) . . ?
C14 B6 B1 105.69(16) . . ?
C14 B6 B5 58.20(12) . . ?
C14 B6 H014 123.6 . . ?
C14 B6 B7 105.43(16) . . ?
C13 B6 C14 59.00(12) . . ?
C13 B6 B1 58.23(12) . . ?
C13 B6 B5 105.50(17) . . ?
C13 B6 H014 123.9 . . ?
C13 B6 B7 104.81(16) . . ?
B1 B6 H014 122.4 . . ?
B5 B6 B1 107.76(16) . . ?
B5 B6 H014 122.1 . . ?
B7 B6 B1 59.54(13) . . ?
B7 B6 B5 60.47(13) . . ?
B7 B6 H014 122.9 . . ?
C13 B2 B1 58.92(13) . . ?
C13 B2 B3 59.68(12) . . ?
C13 B2 H015 123.8 . . ?
C13 B2 B8 105.44(18) . . ?
C13 B2 B9 105.51(15) . . ?
B1 B2 B3 108.38(16) . . ?
B1 B2 H015 121.5 . . ?
B1 B2 B8 59.83(15) . . ?
B1 B2 B9 107.86(18) . . ?
B3 B2 H015 121.4 . . ?
B8 B2 B3 107.92(17) . . ?
B8 B2 H015 122.3 . . ?
B8 B2 B9 60.12(15) . . ?
B9 B2 B3 59.48(14) . . ?
B9 B2 H015 122.4 . . ?
B1 B7 B5 108.26(17) . . ?
B1 B7 B6 60.73(13) . . ?
B1 B7 H016 121.4 . . ?
B1 B7 B8 59.84(14) . . ?
B1 B7 B10 107.73(19) . . ?
B5 B7 H016 121.9 . . ?
B5 B7 B8 107.42(19) . . ?
B5 B7 B10 59.67(14) . . ?
B6 B7 B5 59.92(13) . . ?
B6 B7 H016 121.4 . . ?
B6 B7 B8 108.22(18) . . ?
B6 B7 B10 107.81(18) . . ?
B8 B7 H016 122.0 . . ?
B10 B7 H016 122.1 . . ?
B10 B7 B8 59.62(14) . . ?
C8 C9 H017 120.3 . . ?
C10 C9 C8 119.4(3) . . ?
C10 C9 H017 120.3 . . ?
B1 B8 B2 60.06(14) . . ?
B1 B8 B7 59.43(14) . . ?
B1 B8 H018 122.0 . . ?
B1 B8 B10 107.84(17) . . ?
B1 B8 B9 107.91(18) . . ?
B2 B8 B7 107.64(17) . . ?
B2 B8 H018 121.7 . . ?
B2 B8 B10 108.21(18) . . ?
B2 B8 B9 59.95(15) . . ?
B7 B8 H018 122.0 . . ?
B10 B8 B7 60.17(15) . . ?
B10 B8 H018 121.5 . . ?
B10 B8 B9 60.26(15) . . ?
B9 B8 B7 108.05(17) . . ?
B9 B8 H018 121.6 . . ?
C12 C11 H019 120.4 . . ?
C10 C11 C12 119.3(3) . . ?
C10 C11 H019 120.4 . . ?
B4 B10 B5 59.92(14) . . ?
B4 B10 B7 107.99(17) . . ?
B4 B10 B8 107.97(18) . . ?
B4 B10 H01A 121.8 . . ?
B4 B10 B9 59.67(14) . . ?
B5 B10 B7 60.06(14) . . ?
B5 B10 B8 108.20(17) . . ?
B5 B10 H01A 121.8 . . ?
B5 B10 B9 107.55(17) . . ?
B7 B10 H01A 121.6 . . ?
B8 B10 B7 60.21(15) . . ?
B8 B10 H01A 121.5 . . ?
B8 B10 B9 59.96(15) . . ?
B9 B10 B7 107.85(17) . . ?
B9 B10 H01A 122.1 . . ?
B4 B9 B2 108.52(17) . . ?
B4 B9 B8 107.94(19) . . ?
B4 B9 B10 59.81(14) . . ?
B4 B9 H01B 121.5 . . ?
B3 B9 B4 60.67(13) . . ?
B3 B9 B2 60.29(13) . . ?
B3 B9 B8 108.42(18) . . ?
B3 B9 B10 108.44(17) . . ?
B3 B9 H01B 121.1 . . ?
B2 B9 B8 59.93(15) . . ?
B2 B9 B10 107.81(19) . . ?
B2 B9 H01B 121.6 . . ?
B8 B9 B10 59.78(15) . . ?
B8 B9 H01B 121.8 . . ?
B10 B9 H01B 121.9 . . ?
C9 C10 H01C 119.0 . . ?
C11 C10 C9 122.0(3) . . ?
C11 C10 H01C 119.0 . . ?

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 C6 C5 C4 175.35(16) . . . . ?
P1 C6 C1 C2 -175.18(16) . . . . ?
P1 C13 B1 B6 -102.64(16) . . . . ?
P1 C13 B1 B2 115.79(16) . . . . ?
P1 C13 B1 B7 -141.64(15) . . . . ?
P1 C13 B1 B8 155.05(14) . . . . ?
P1 C13 B3 C14 107.82(16) . . . . ?
P1 C13 B3 B4 144.34(14) . . . . ?
P1 C13 B3 B2 -113.89(17) . . . . ?
P1 C13 B3 B9 -153.48(14) . . . . ?
P1 C13 B6 C14 -112.02(14) . . . . ?
P1 C13 B6 B1 109.97(15) . . . . ?
P1 C13 B6 B5 -148.46(13) . . . . ?
P1 C13 B6 B7 148.66(13) . . . . ?
P1 C13 B2 B1 -105.92(18) . . . . ?
P1 C13 B2 B3 112.90(18) . . . . ?
P1 C13 B2 B8 -145.08(15) . . . . ?
P1 C13 B2 B9 152.29(16) . . . . ?
P1 C7 C12 C11 173.53(18) . . . . ?
P1 C7 C8 C9 -174.80(17) . . . . ?
O1 P1 C6 C5 -23.39(18) . . . . ?
O1 P1 C6 C1 152.44(17) . . . . ?
O1 P1 C13 C14 -53.69(17) . . . . ?
O1 P1 C13 B1 83.73(15) . . . . ?
O1 P1 C13 B3 -125.97(15) . . . . ?
O1 P1 C13 B6 14.19(15) . . . . ?
O1 P1 C13 B2 157.55(16) . . . . ?
O1 P1 C7 C12 176.62(17) . . . . ?
O1 P1 C7 C8 -9.14(19) . . . . ?
C15 C20 C19 C18 0.1(3) . . . . ?
C15 C14 C13 P1 -9.0(2) . . . . ?
C15 C14 C13 B1 -149.11(18) . . . . ?
C15 C14 C13 B3 104.6(2) . . . . ?
C15 C14 C13 B6 -109.9(2) . . . . ?
C15 C14 C13 B2 143.54(19) . . . . ?
C15 C14 B4 B5 111.97(19) . . . . ?
C15 C14 B4 B3 -106.88(19) . . . . ?
C15 C14 B4 B10 151.04(17) . . . . ?
C15 C14 B4 B9 -145.82(18) . . . . ?
C15 C14 B5 B4 -108.0(2) . . . . ?
C15 C14 B5 B6 111.0(2) . . . . ?
C15 C14 B5 B7 150.09(18) . . . . ?
C15 C14 B5 B10 -146.99(18) . . . . ?
C15 C14 B3 C13 -113.10(18) . . . . ?
C15 C14 B3 B4 109.48(19) . . . . ?
C15 C14 B3 B2 -148.96(17) . . . . ?
C15 C14 B3 B9 148.38(17) . . . . ?
C15 C14 B6 C13 111.44(18) . . . . ?
C15 C14 B6 B1 147.65(16) . . . . ?
C15 C14 B6 B5 -110.90(19) . . . . ?
C15 C14 B6 B7 -150.31(17) . . . . ?
C15 C16 C17 C18 0.4(3) . . . . ?
C20 C15 C14 C13 -98.0(2) . . . . ?
C20 C15 C14 B4 43.2(2) . . . . ?
C20 C15 C14 B5 116.3(2) . . . . ?
C20 C15 C14 B3 -27.9(2) . . . . ?
C20 C15 C14 B6 -170.10(17) . . . . ?
C20 C15 C16 C17 -0.1(3) . . . . ?
C20 C19 C18 C21 -179.52(18) . . . . ?
C20 C19 C18 C17 0.3(3) . . . . ?
C14 C15 C20 C19 -175.29(18) . . . . ?
C14 C15 C16 C17 174.94(18) . . . . ?
C14 C13 B1 B6 38.40(15) . . . . ?
C14 C13 B1 B2 -103.17(17) . . . . ?
C14 C13 B1 B7 -0.6(2) . . . . ?
C14 C13 B1 B8 -63.9(2) . . . . ?
C14 C13 B3 B4 36.52(14) . . . . ?
C14 C13 B3 B2 138.29(17) . . . . ?
C14 C13 B3 B9 98.70(17) . . . . ?
C14 C13 B6 B1 -138.01(16) . . . . ?
C14 C13 B6 B5 -36.44(14) . . . . ?
C14 C13 B6 B7 -99.33(16) . . . . ?
C14 C13 B2 B1 102.92(17) . . . . ?
C14 C13 B2 B3 -38.26(16) . . . . ?
C14 C13 B2 B8 63.8(2) . . . . ?
C14 C13 B2 B9 1.1(2) . . . . ?
C14 B4 B5 B6 34.92(14) . . . . ?
C14 B4 B5 B7 98.05(17) . . . . ?
C14 B4 B5 B10 135.58(16) . . . . ?
C14 B4 B3 C13 -36.89(14) . . . . ?
C14 B4 B3 B2 -97.60(18) . . . . ?
C14 B4 B3 B9 -135.42(19) . . . . ?
C14 B4 B10 B5 -38.36(14) . . . . ?
C14 B4 B10 B7 -1.0(2) . . . . ?
C14 B4 B10 B8 62.7(2) . . . . ?
C14 B4 B10 B9 99.60(17) . . . . ?
C14 B4 B9 B3 38.99(16) . . . . ?
C14 B4 B9 B2 1.0(2) . . . . ?
C14 B4 B9 B8 -62.5(2) . . . . ?
C14 B4 B9 B10 -99.31(19) . . . . ?
C14 B5 B6 C13 36.80(14) . . . . ?
C14 B5 B6 B1 97.79(17) . . . . ?
C14 B5 B6 B7 135.30(17) . . . . ?
C14 B5 B7 B1 -1.0(2) . . . . ?
C14 B5 B7 B6 -39.20(16) . . . . ?
C14 B5 B7 B8 62.2(2) . . . . ?
C14 B5 B7 B10 99.25(18) . . . . ?
C14 B5 B10 B4 38.50(15) . . . . ?
C14 B5 B10 B7 -99.70(18) . . . . ?
C14 B5 B10 B8 -62.2(2) . . . . ?
C14 B5 B10 B9 1.2(2) . . . . ?
C14 B3 B2 C13 36.26(14) . . . . ?
C14 B3 B2 B1 1.8(2) . . . . ?
C14 B3 B2 B8 -61.5(2) . . . . ?
C14 B3 B2 B9 -98.52(18) . . . . ?
C14 B3 B9 B4 -38.07(15) . . . . ?
C14 B3 B9 B2 99.66(18) . . . . ?
C14 B3 B9 B8 62.6(2) . . . . ?
C14 B3 B9 B10 -0.8(2) . . . . ?
C14 B6 B7 B1 -99.39(17) . . . . ?
C14 B6 B7 B5 38.33(15) . . . . ?
C14 B6 B7 B8 -61.66(19) . . . . ?
C14 B6 B7 B10 1.4(2) . . . . ?
C22 C21 C18 C19 -109.9(2) . . . . ?
C22 C21 C18 C17 70.3(3) . . . . ?
C22 C21 C34 C29 -3.9(3) . . . . ?
C22 C21 C34 C33 177.8(2) . . . . ?
C22 C23 C24 C25 1.0(4) . . . . ?
C22 C27 C28 C29 -3.1(3) . . . . ?
C22 C27 C26 C25 1.0(4) . . . . ?
C21 C22 C23 C24 176.5(2) . . . . ?
C21 C22 C27 C28 0.0(3) . . . . ?
C21 C22 C27 C26 -177.7(2) . . . . ?
C21 C18 C17 C16 179.28(19) . . . . ?
C21 C34 C33 C32 179.8(2) . . . . ?
C19 C18 C17 C16 -0.5(3) . . . . ?
C18 C21 C34 C29 176.52(19) . . . . ?
C18 C21 C34 C33 -1.9(3) . . . . ?
C16 C15 C20 C19 -0.1(3) . . . . ?
C16 C15 C14 C13 87.0(2) . . . . ?
C16 C15 C14 B4 -131.7(2) . . . . ?
C16 C15 C14 B5 -58.7(3) . . . . ?
C16 C15 C14 B3 157.07(18) . . . . ?
C16 C15 C14 B6 14.9(3) . . . . ?
C6 P1 C13 C14 -173.94(14) . . . . ?
C6 P1 C13 B1 -36.52(17) . . . . ?
C6 P1 C13 B3 113.79(15) . . . . ?
C6 P1 C13 B6 -106.06(14) . . . . ?
C6 P1 C13 B2 37.31(19) . . . . ?
C6 P1 C7 C12 -58.7(2) . . . . ?
C6 P1 C7 C8 115.50(16) . . . . ?
C6 C5 C4 C3 0.0(3) . . . . ?
C6 C1 C2 C3 0.4(3) . . . . ?
C13 P1 C6 C5 95.38(16) . . . . ?
C13 P1 C6 C1 -88.79(19) . . . . ?
C13 P1 C7 C12 54.3(2) . . . . ?
C13 P1 C7 C8 -131.45(16) . . . . ?
C13 C14 B4 B5 -102.48(16) . . . . ?
C13 C14 B4 B3 38.67(16) . . . . ?
C13 C14 B4 B10 -63.4(2) . . . . ?
C13 C14 B4 B9 -0.3(2) . . . . ?
C13 C14 B5 B4 102.58(16) . . . . ?
C13 C14 B5 B6 -38.46(15) . . . . ?
C13 C14 B5 B7 0.7(2) . . . . ?
C13 C14 B5 B10 63.58(19) . . . . ?
C13 C14 B3 B4 -137.43(17) . . . . ?
C13 C14 B3 B2 -35.86(14) . . . . ?
C13 C14 B3 B9 -98.52(17) . . . . ?
C13 C14 B6 B1 36.21(14) . . . . ?
C13 C14 B6 B5 137.66(16) . . . . ?
C13 C14 B6 B7 98.25(16) . . . . ?
C13 B1 B6 C14 -36.56(14) . . . . ?
C13 B1 B6 B5 -97.56(17) . . . . ?
C13 B1 B6 B7 -135.49(18) . . . . ?
C13 B1 B2 B3 34.76(15) . . . . ?
C13 B1 B2 B8 135.25(16) . . . . ?
C13 B1 B2 B9 97.69(17) . . . . ?
C13 B1 B7 B5 1.0(2) . . . . ?
C13 B1 B7 B6 38.81(15) . . . . ?
C13 B1 B7 B8 -98.95(19) . . . . ?
C13 B1 B7 B10 -62.1(2) . . . . ?
C13 B1 B8 B2 -38.46(15) . . . . ?
C13 B1 B8 B7 99.84(17) . . . . ?
C13 B1 B8 B10 62.7(2) . . . . ?
C13 B1 B8 B9 -1.0(2) . . . . ?
C13 B3 B2 B1 -34.45(15) . . . . ?
C13 B3 B2 B8 -97.76(19) . . . . ?
C13 B3 B2 B9 -134.78(19) . . . . ?
C13 B3 B9 B4 -99.22(17) . . . . ?
C13 B3 B9 B2 38.51(15) . . . . ?
C13 B3 B9 B8 1.5(2) . . . . ?
C13 B3 B9 B10 -61.9(2) . . . . ?
C13 B6 B7 B1 -38.06(15) . . . . ?
C13 B6 B7 B5 99.66(17) . . . . ?
C13 B6 B7 B8 -0.3(2) . . . . ?
C13 B6 B7 B10 62.7(2) . . . . ?
C13 B2 B8 B1 38.72(15) . . . . ?
C13 B2 B8 B7 1.8(2) . . . . ?
C13 B2 B8 B10 -61.8(2) . . . . ?
C13 B2 B8 B9 -99.28(17) . . . . ?
C13 B2 B9 B4 -1.3(3) . . . . ?
C13 B2 B9 B3 -39.48(17) . . . . ?
C13 B2 B9 B8 99.17(19) . . . . ?
C13 B2 B9 B10 62.0(2) . . . . ?
C5 C6 C1 C2 0.5(3) . . . . ?
C5 C4 C3 C2 0.9(3) . . . . ?
C29 C34 C33 C32 1.4(3) . . . . ?
C29 C30 C31 C32 0.4(4) . . . . ?
C34 C21 C18 C19 69.7(3) . . . . ?
C34 C21 C18 C17 -110.1(2) . . . . ?
C34 C29 C28 C27 2.6(3) . . . . ?
C34 C29 C30 C31 -0.3(3) . . . . ?
C34 C33 C32 C31 -1.4(4) . . . . ?
C23 C22 C21 C18 6.7(3) . . . . ?
C23 C22 C21 C34 -172.9(2) . . . . ?
C23 C22 C27 C28 176.5(2) . . . . ?
C23 C22 C27 C26 -1.1(3) . . . . ?
C23 C24 C25 C26 -1.1(4) . . . . ?
C1 C6 C5 C4 -0.8(3) . . . . ?
C1 C2 C3 C4 -1.1(4) . . . . ?
C27 C22 C21 C18 -176.97(19) . . . . ?
C27 C22 C21 C34 3.4(3) . . . . ?
C27 C22 C23 C24 0.2(3) . . . . ?
C27 C26 C25 C24 0.1(4) . . . . ?
C33 C32 C31 C30 0.5(4) . . . . ?
C28 C29 C34 C21 0.9(3) . . . . ?
C28 C29 C34 C33 179.3(2) . . . . ?
C28 C29 C30 C31 179.8(2) . . . . ?
C28 C27 C26 C25 -176.6(2) . . . . ?
C7 P1 C6 C5 -149.29(16) . . . . ?
C7 P1 C6 C1 26.5(2) . . . . ?
C7 P1 C13 C14 71.22(16) . . . . ?
C7 P1 C13 B1 -151.36(15) . . . . ?
C7 P1 C13 B3 -1.06(17) . . . . ?
C7 P1 C13 B6 139.10(14) . . . . ?
C7 P1 C13 B2 -77.53(19) . . . . ?
C7 C12 C11 C10 1.2(4) . . . . ?
C7 C8 C9 C10 0.2(4) . . . . ?
C30 C29 C34 C21 -179.0(2) . . . . ?
C30 C29 C34 C33 -0.5(3) . . . . ?
C30 C29 C28 C27 -177.5(2) . . . . ?
C26 C27 C28 C29 174.6(2) . . . . ?
C12 C7 C8 C9 -0.2(3) . . . . ?
C12 C11 C10 C9 -1.2(4) . . . . ?
C8 C7 C12 C11 -0.5(3) . . . . ?
C8 C9 C10 C11 0.5(4) . . . . ?
B4 C14 C13 P1 -153.12(15) . . . . ?
B4 C14 C13 B1 66.8(2) . . . . ?
B4 C14 C13 B3 -39.52(16) . . . . ?
B4 C14 C13 B6 106.00(17) . . . . ?
B4 C14 C13 B2 -0.6(2) . . . . ?
B4 C14 B5 B6 -141.04(16) . . . . ?
B4 C14 B5 B7 -101.91(18) . . . . ?
B4 C14 B5 B10 -39.00(15) . . . . ?
B4 C14 B3 C13 137.43(17) . . . . ?
B4 C14 B3 B2 101.56(18) . . . . ?
B4 C14 B3 B9 38.91(16) . . . . ?
B4 C14 B6 C13 -100.36(16) . . . . ?
B4 C14 B6 B1 -64.15(19) . . . . ?
B4 C14 B6 B5 37.31(16) . . . . ?
B4 C14 B6 B7 -2.1(2) . . . . ?
B4 B5 B6 C14 -34.56(14) . . . . ?
B4 B5 B6 C13 2.2(2) . . . . ?
B4 B5 B6 B1 63.2(2) . . . . ?
B4 B5 B6 B7 100.75(19) . . . . ?
B4 B5 B7 B1 -62.9(2) . . . . ?
B4 B5 B7 B6 -101.07(18) . . . . ?
B4 B5 B7 B8 0.3(2) . . . . ?
B4 B5 B7 B10 37.39(17) . . . . ?
B4 B5 B10 B7 -138.20(18) . . . . ?
B4 B5 B10 B8 -100.7(2) . . . . ?
B4 B5 B10 B9 -37.31(16) . . . . ?
B4 B3 B2 C13 97.13(17) . . . . ?
B4 B3 B2 B1 62.7(2) . . . . ?
B4 B3 B2 B8 -0.6(2) . . . . ?
B4 B3 B2 B9 -37.65(17) . . . . ?
B4 B3 B9 B2 137.7(2) . . . . ?
B4 B3 B9 B8 100.7(2) . . . . ?
B4 B3 B9 B10 37.30(17) . . . . ?
B4 B10 B9 B3 -37.68(16) . . . . ?
B4 B10 B9 B2 -101.48(18) . . . . ?
B4 B10 B9 B8 -138.70(18) . . . . ?
B1 C13 B3 C14 -100.90(17) . . . . ?
B1 C13 B3 B4 -64.38(19) . . . . ?
B1 C13 B3 B2 37.39(17) . . . . ?
B1 C13 B3 B9 -2.2(2) . . . . ?
B1 C13 B6 C14 138.01(16) . . . . ?
B1 C13 B6 B5 101.57(17) . . . . ?
B1 C13 B6 B7 38.68(15) . . . . ?
B1 C13 B2 B3 -141.18(17) . . . . ?
B1 C13 B2 B8 -39.16(16) . . . . ?
B1 C13 B2 B9 -101.8(2) . . . . ?
B1 B6 B7 B5 137.72(19) . . . . ?
B1 B6 B7 B8 37.73(16) . . . . ?
B1 B6 B7 B10 100.8(2) . . . . ?
B1 B2 B8 B7 -36.95(16) . . . . ?
B1 B2 B8 B10 -100.53(19) . . . . ?
B1 B2 B8 B9 -138.00(17) . . . . ?
B1 B2 B9 B4 -63.0(2) . . . . ?
B1 B2 B9 B3 -101.22(18) . . . . ?
B1 B2 B9 B8 37.43(16) . . . . ?
B1 B2 B9 B10 0.3(2) . . . . ?
B1 B7 B8 B2 37.22(16) . . . . ?
B1 B7 B8 B10 138.51(18) . . . . ?
B1 B7 B8 B9 100.55(19) . . . . ?
B1 B7 B10 B4 63.9(2) . . . . ?
B1 B7 B10 B5 101.19(18) . . . . ?
B1 B7 B10 B8 -36.97(16) . . . . ?
B1 B7 B10 B9 0.8(2) . . . . ?
B1 B8 B10 B4 -64.1(2) . . . . ?
B1 B8 B10 B5 -0.7(3) . . . . ?
B1 B8 B10 B7 36.81(18) . . . . ?
B1 B8 B10 B9 -100.8(2) . . . . ?
B1 B8 B9 B4 63.9(2) . . . . ?
B1 B8 B9 B3 -0.3(2) . . . . ?
B1 B8 B9 B2 -37.54(16) . . . . ?
B1 B8 B9 B10 100.74(19) . . . . ?
B5 C14 C13 P1 140.05(15) . . . . ?
B5 C14 C13 B1 0.0(2) . . . . ?
B5 C14 C13 B3 -106.35(18) . . . . ?
B5 C14 C13 B6 39.17(15) . . . . ?
B5 C14 C13 B2 -67.4(2) . . . . ?
B5 C14 B4 B3 141.15(17) . . . . ?
B5 C14 B4 B10 39.07(15) . . . . ?
B5 C14 B4 B9 102.21(19) . . . . ?
B5 C14 B3 C13 100.13(17) . . . . ?
B5 C14 B3 B4 -37.30(17) . . . . ?
B5 C14 B3 B2 64.3(2) . . . . ?
B5 C14 B3 B9 1.6(2) . . . . ?
B5 C14 B6 C13 -137.66(16) . . . . ?
B5 C14 B6 B1 -101.45(17) . . . . ?
B5 C14 B6 B7 -39.41(15) . . . . ?
B5 B4 B3 C14 34.29(15) . . . . ?
B5 B4 B3 C13 -2.6(2) . . . . ?
B5 B4 B3 B2 -63.3(2) . . . . ?
B5 B4 B3 B9 -101.13(19) . . . . ?
B5 B4 B10 B7 37.39(16) . . . . ?
B5 B4 B10 B8 101.04(19) . . . . ?
B5 B4 B10 B9 137.96(17) . . . . ?
B5 B4 B9 B3 100.58(18) . . . . ?
B5 B4 B9 B2 62.5(2) . . . . ?
B5 B4 B9 B8 -0.9(2) . . . . ?
B5 B4 B9 B10 -37.73(16) . . . . ?
B5 B6 B7 B1 -137.72(19) . . . . ?
B5 B6 B7 B8 -99.99(19) . . . . ?
B5 B6 B7 B10 -36.96(16) . . . . ?
B5 B7 B8 B1 -101.39(18) . . . . ?
B5 B7 B8 B2 -64.2(2) . . . . ?
B5 B7 B8 B10 37.12(16) . . . . ?
B5 B7 B8 B9 -0.8(2) . . . . ?
B5 B7 B10 B4 -37.33(16) . . . . ?
B5 B7 B10 B8 -138.16(19) . . . . ?
B5 B7 B10 B9 -100.38(18) . . . . ?
B5 B10 B9 B4 37.43(16) . . . . ?
B5 B10 B9 B3 -0.3(2) . . . . ?
B5 B10 B9 B2 -64.1(2) . . . . ?
B5 B10 B9 B8 -101.27(19) . . . . ?
B3 C14 C13 P1 -113.60(17) . . . . ?
B3 C14 C13 B1 106.30(18) . . . . ?
B3 C14 C13 B6 145.52(17) . . . . ?
B3 C14 C13 B2 38.96(17) . . . . ?
B3 C14 B4 B5 -141.15(17) . . . . ?
B3 C14 B4 B10 -102.08(18) . . . . ?
B3 C14 B4 B9 -38.94(17) . . . . ?
B3 C14 B5 B4 37.23(16) . . . . ?
B3 C14 B5 B6 -103.81(17) . . . . ?
B3 C14 B5 B7 -64.7(2) . . . . ?
B3 C14 B5 B10 -1.8(2) . . . . ?
B3 C14 B6 C13 -32.15(15) . . . . ?
B3 C14 B6 B1 4.1(2) . . . . ?
B3 C14 B6 B5 105.52(17) . . . . ?
B3 C14 B6 B7 66.11(19) . . . . ?
B3 C13 B1 B6 104.31(17) . . . . ?
B3 C13 B1 B2 -37.26(16) . . . . ?
B3 C13 B1 B7 65.3(2) . . . . ?
B3 C13 B1 B8 2.0(2) . . . . ?
B3 C13 B6 C14 32.35(15) . . . . ?
B3 C13 B6 B1 -105.66(17) . . . . ?
B3 C13 B6 B5 -4.1(2) . . . . ?
B3 C13 B6 B7 -66.98(19) . . . . ?
B3 C13 B2 B1 141.18(17) . . . . ?
B3 C13 B2 B8 102.02(18) . . . . ?
B3 C13 B2 B9 39.39(17) . . . . ?
B3 B4 B5 C14 -34.69(15) . . . . ?
B3 B4 B5 B6 0.2(2) . . . . ?
B3 B4 B5 B7 63.4(2) . . . . ?
B3 B4 B5 B10 100.89(18) . . . . ?
B3 B4 B10 B5 -100.89(18) . . . . ?
B3 B4 B10 B7 -63.5(2) . . . . ?
B3 B4 B10 B8 0.2(2) . . . . ?
B3 B4 B10 B9 37.07(16) . . . . ?
B3 B4 B9 B2 -38.03(18) . . . . ?
B3 B4 B9 B8 -101.48(19) . . . . ?
B3 B4 B9 B10 -138.31(19) . . . . ?
B3 B2 B8 B1 101.26(17) . . . . ?
B3 B2 B8 B7 64.3(2) . . . . ?
B3 B2 B8 B10 0.7(2) . . . . ?
B3 B2 B8 B9 -36.74(16) . . . . ?
B3 B2 B9 B4 38.20(18) . . . . ?
B3 B2 B9 B8 138.65(18) . . . . ?
B3 B2 B9 B10 101.49(18) . . . . ?
B6 C14 C13 P1 100.88(16) . . . . ?
B6 C14 C13 B1 -39.22(15) . . . . ?
B6 C14 C13 B3 -145.52(17) . . . . ?
B6 C14 C13 B2 -106.56(18) . . . . ?
B6 C14 B4 B5 -37.13(15) . . . . ?
B6 C14 B4 B3 104.02(17) . . . . ?
B6 C14 B4 B10 1.9(2) . . . . ?
B6 C14 B4 B9 65.1(2) . . . . ?
B6 C14 B5 B4 141.04(16) . . . . ?
B6 C14 B5 B7 39.13(15) . . . . ?
B6 C14 B5 B10 102.04(17) . . . . ?
B6 C14 B3 C13 32.16(15) . . . . ?
B6 C14 B3 B4 -105.27(17) . . . . ?
B6 C14 B3 B2 -3.7(2) . . . . ?
B6 C14 B3 B9 -66.37(19) . . . . ?
B6 C13 B1 B2 -141.57(16) . . . . ?
B6 C13 B1 B7 -39.00(16) . . . . ?
B6 C13 B1 B8 -102.31(18) . . . . ?
B6 C13 B3 C14 -32.30(15) . . . . ?
B6 C13 B3 B4 4.2(2) . . . . ?
B6 C13 B3 B2 105.99(18) . . . . ?
B6 C13 B3 B9 66.40(19) . . . . ?
B6 C13 B2 B1 37.04(16) . . . . ?
B6 C13 B2 B3 -104.14(18) . . . . ?
B6 C13 B2 B8 -2.1(2) . . . . ?
B6 C13 B2 B9 -64.7(2) . . . . ?
B6 B1 B2 C13 -34.18(14) . . . . ?
B6 B1 B2 B3 0.6(2) . . . . ?
B6 B1 B2 B8 101.07(17) . . . . ?
B6 B1 B2 B9 63.5(2) . . . . ?
B6 B1 B7 B5 -37.81(16) . . . . ?
B6 B1 B7 B8 -137.76(19) . . . . ?
B6 B1 B7 B10 -100.88(18) . . . . ?
B6 B1 B8 B2 -100.63(18) . . . . ?
B6 B1 B8 B7 37.66(17) . . . . ?
B6 B1 B8 B10 0.5(3) . . . . ?
B6 B1 B8 B9 -63.1(2) . . . . ?
B6 B5 B7 B1 38.17(16) . . . . ?
B6 B5 B7 B8 101.36(18) . . . . ?
B6 B5 B7 B10 138.46(19) . . . . ?
B6 B5 B10 B4 101.21(18) . . . . ?
B6 B5 B10 B7 -36.99(17) . . . . ?
B6 B5 B10 B8 0.6(3) . . . . ?
B6 B5 B10 B9 63.9(2) . . . . ?
B6 B7 B8 B1 -38.12(16) . . . . ?
B6 B7 B8 B2 -0.9(2) . . . . ?
B6 B7 B8 B10 100.39(18) . . . . ?
B6 B7 B8 B9 62.4(2) . . . . ?
B6 B7 B10 B4 -0.3(2) . . . . ?
B6 B7 B10 B5 37.07(16) . . . . ?
B6 B7 B10 B8 -101.09(19) . . . . ?
B6 B7 B10 B9 -63.3(2) . . . . ?
B2 C13 B1 B6 141.57(16) . . . . ?
B2 C13 B1 B7 102.57(18) . . . . ?
B2 C13 B1 B8 39.26(16) . . . . ?
B2 C13 B3 C14 -138.29(17) . . . . ?
B2 C13 B3 B4 -101.77(18) . . . . ?
B2 C13 B3 B9 -39.59(16) . . . . ?
B2 C13 B6 C14 100.89(17) . . . . ?
B2 C13 B6 B1 -37.12(16) . . . . ?
B2 C13 B6 B5 64.45(19) . . . . ?
B2 C13 B6 B7 1.6(2) . . . . ?
B2 B1 B6 C14 -2.7(2) . . . . ?
B2 B1 B6 C13 33.81(15) . . . . ?
B2 B1 B6 B5 -63.8(2) . . . . ?
B2 B1 B6 B7 -101.68(18) . . . . ?
B2 B1 B7 B5 62.4(2) . . . . ?
B2 B1 B7 B6 100.23(18) . . . . ?
B2 B1 B7 B8 -37.52(16) . . . . ?
B2 B1 B7 B10 -0.6(2) . . . . ?
B2 B1 B8 B7 138.30(17) . . . . ?
B2 B1 B8 B10 101.2(2) . . . . ?
B2 B1 B8 B9 37.50(16) . . . . ?
B2 B3 B9 B4 -137.7(2) . . . . ?
B2 B3 B9 B8 -37.05(17) . . . . ?
B2 B3 B9 B10 -100.4(2) . . . . ?
B2 B8 B10 B4 -0.5(2) . . . . ?
B2 B8 B10 B5 62.8(2) . . . . ?
B2 B8 B10 B7 100.32(19) . . . . ?
B2 B8 B10 B9 -37.33(17) . . . . ?
B2 B8 B9 B4 101.44(18) . . . . ?
B2 B8 B9 B3 37.21(16) . . . . ?
B2 B8 B9 B10 138.28(17) . . . . ?
B7 B1 B6 C14 98.93(17) . . . . ?
B7 B1 B6 C13 135.49(18) . . . . ?
B7 B1 B6 B5 37.93(17) . . . . ?
B7 B1 B2 C13 -97.45(16) . . . . ?
B7 B1 B2 B3 -62.7(2) . . . . ?
B7 B1 B2 B8 37.80(15) . . . . ?
B7 B1 B2 B9 0.2(2) . . . . ?
B7 B1 B8 B2 -138.30(17) . . . . ?
B7 B1 B8 B10 -37.14(18) . . . . ?
B7 B1 B8 B9 -100.80(19) . . . . ?
B7 B5 B6 C14 -135.30(17) . . . . ?
B7 B5 B6 C13 -98.50(17) . . . . ?
B7 B5 B6 B1 -37.51(17) . . . . ?
B7 B5 B10 B4 138.20(18) . . . . ?
B7 B5 B10 B8 37.55(18) . . . . ?
B7 B5 B10 B9 100.89(19) . . . . ?
B7 B8 B10 B4 -100.87(19) . . . . ?
B7 B8 B10 B5 -37.48(18) . . . . ?
B7 B8 B10 B9 -137.65(18) . . . . ?
B7 B8 B9 B4 1.1(2) . . . . ?
B7 B8 B9 B3 -63.1(2) . . . . ?
B7 B8 B9 B2 -100.35(18) . . . . ?
B7 B8 B9 B10 37.92(16) . . . . ?
B7 B10 B9 B4 100.81(18) . . . . ?
B7 B10 B9 B3 63.1(2) . . . . ?
B7 B10 B9 B2 -0.7(2) . . . . ?
B7 B10 B9 B8 -37.89(16) . . . . ?
B8 B1 B6 C14 60.8(2) . . . . ?
B8 B1 B6 C13 97.38(19) . . . . ?
B8 B1 B6 B5 -0.2(2) . . . . ?
B8 B1 B6 B7 -38.11(18) . . . . ?
B8 B1 B2 C13 -135.25(16) . . . . ?
B8 B1 B2 B3 -100.48(18) . . . . ?
B8 B1 B2 B9 -37.56(16) . . . . ?
B8 B1 B7 B5 100.0(2) . . . . ?
B8 B1 B7 B6 137.76(19) . . . . ?
B8 B1 B7 B10 36.88(16) . . . . ?
B8 B2 B9 B4 -100.5(2) . . . . ?
B8 B2 B9 B3 -138.65(18) . . . . ?
B8 B2 B9 B10 -37.16(16) . . . . ?
B8 B7 B10 B4 100.8(2) . . . . ?
B8 B7 B10 B5 138.16(19) . . . . ?
B8 B7 B10 B9 37.78(16) . . . . ?
B8 B10 B9 B4 138.70(18) . . . . ?
B8 B10 B9 B3 101.02(19) . . . . ?
B8 B10 B9 B2 37.22(16) . . . . ?
B10 B4 B5 C14 -135.58(16) . . . . ?
B10 B4 B5 B6 -100.66(17) . . . . ?
B10 B4 B5 B7 -37.53(16) . . . . ?
B10 B4 B3 C14 97.89(19) . . . . ?
B10 B4 B3 C13 61.0(2) . . . . ?
B10 B4 B3 B2 0.3(2) . . . . ?
B10 B4 B3 B9 -37.52(18) . . . . ?
B10 B4 B9 B3 138.31(19) . . . . ?
B10 B4 B9 B2 100.3(2) . . . . ?
B10 B4 B9 B8 36.83(17) . . . . ?
B10 B5 B6 C14 -98.02(18) . . . . ?
B10 B5 B6 C13 -61.2(2) . . . . ?
B10 B5 B6 B1 -0.2(2) . . . . ?
B10 B5 B6 B7 37.28(18) . . . . ?
B10 B5 B7 B1 -100.3(2) . . . . ?
B10 B5 B7 B6 -138.46(19) . . . . ?
B10 B5 B7 B8 -37.10(16) . . . . ?
B10 B7 B8 B1 -138.51(18) . . . . ?
B10 B7 B8 B2 -101.29(19) . . . . ?
B10 B7 B8 B9 -37.96(17) . . . . ?
B10 B8 B9 B4 -36.84(16) . . . . ?
B10 B8 B9 B3 -101.06(18) . . . . ?
B10 B8 B9 B2 -138.28(17) . . . . ?
B9 B4 B5 C14 -97.67(17) . . . . ?
B9 B4 B5 B6 -62.8(2) . . . . ?
B9 B4 B5 B7 0.4(2) . . . . ?
B9 B4 B5 B10 37.91(16) . . . . ?
B9 B4 B3 C14 135.42(19) . . . . ?
B9 B4 B3 C13 98.53(18) . . . . ?
B9 B4 B3 B2 37.82(17) . . . . ?
B9 B4 B10 B5 -137.96(17) . . . . ?
B9 B4 B10 B7 -100.57(19) . . . . ?
B9 B4 B10 B8 -36.92(17) . . . . ?
B9 B3 B2 C13 134.78(19) . . . . ?
B9 B3 B2 B1 100.33(19) . . . . ?
B9 B3 B2 B8 37.02(17) . . . . ?
B9 B2 B8 B1 138.00(17) . . . . ?
B9 B2 B8 B7 101.05(18) . . . . ?
B9 B2 B8 B10 37.47(17) . . . . ?
B9 B8 B10 B4 36.79(17) . . . . ?
B9 B8 B10 B5 100.2(2) . . . . ?
B9 B8 B10 B7 137.65(18) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 58 electrons were 
found in a volume of 186Å³ in 1 void per unit cell. 
This is consistent with the presence of 0.5[CHCl3] per Formula Unit 
which account for 58 electrons per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 1.000 186.5 58.4 '1 CHCl3'

_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_cb_ph_po_0m
_database_code_depnum_ccdc_archive 'CCDC 2178242'
loop_
_audit_author_name
_audit_author_address
'Li Wang'
;Fuzhou University
China
;
_audit_update_record             
;
2023-07-30 deposited with the CCDC.	2023-08-02 downloaded from the CCDC.
;
_audit_creation_date             2023-07-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H33 B10 O P'
_chemical_formula_sum            'C34 H33 B10 O P'
_chemical_formula_weight         596.67
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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                   11.424(14)
_cell_length_b                   13.228(17)
_cell_length_c                   13.267(15)
_cell_angle_alpha                117.72(6)
_cell_angle_beta                 97.28(7)
_cell_angle_gamma                91.11(8)
_cell_volume                     1753(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.375
_cell_measurement_theta_min      2.386
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1489 before and 0.0849 after correction.
The Ratio of minimum to maximum transmission is 0.8581.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             620
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0872
_diffrn_reflns_av_unetI/netI     0.0897
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.971
_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       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            35525
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.582
_diffrn_reflns_theta_min         2.316
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4037
_reflns_number_total             7117
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       0.010(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         7117
_refine_ls_number_restraints     207
_refine_ls_R_factor_all          0.1326
_refine_ls_R_factor_gt           0.0687
_refine_ls_restrained_S_all      1.016
_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)+(0.0648P)²+0.9441P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1614
_refine_ls_wR_factor_ref         0.1840
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
2. Restrained distances
 C18-C21 \\sim C18-C21A
 with sigma of 0.02
 C22-C21 \\sim C22A-C21A
 with sigma of 0.02
 C22-C23 \\sim C22A-C23A
 with sigma of 0.02
 C29-C28 \\sim C29A-C28A
 with sigma of 0.02
 C29-C34 \\sim C29A-C34A
 with sigma of 0.02
 C29-C30 \\sim C29A-C30A
 with sigma of 0.02
 C21-C34 \\sim C21A-C34A
 with sigma of 0.02
 C28-C23 \\sim C28A-C23A
 with sigma of 0.02
 C28-C27 \\sim C28A-C27A
 with sigma of 0.02
 C33-C34 \\sim C33A-C34A
 with sigma of 0.02
 C33-C32 \\sim C33A-C32A
 with sigma of 0.02
 C24-C23 \\sim C24A-C23A
 with sigma of 0.02
 C24-C25 \\sim C24A-C25A
 with sigma of 0.02
 C30-C31 \\sim C30A-C31A
 with sigma of 0.02
 C31-C32 \\sim C31A-C32A
 with sigma of 0.02
 C27-C26 \\sim C27A-C26A
 with sigma of 0.02
 C25-C26 \\sim C25A-C26A
 with sigma of 0.02
 C18-C22 \\sim C18-C22A
 with sigma of 0.04
 C18-C34 \\sim C18-C34A
 with sigma of 0.04
 C22-C28 \\sim C22A-C28A
 with sigma of 0.04
 C22-C24 \\sim C22A-C24A
 with sigma of 0.04
 C22-C34 \\sim C22A-C34A
 with sigma of 0.04
 C29-C21 \\sim C29A-C21A
 with sigma of 0.04
 C29-C33 \\sim C29A-C33A
 with sigma of 0.04
 C29-C23 \\sim C29A-C23A
 with sigma of 0.04
 C29-C31 \\sim C29A-C31A
 with sigma of 0.04
 C29-C27 \\sim C29A-C27A
 with sigma of 0.04
 C21-C33 \\sim C21A-C33A
 with sigma of 0.04
 C21-C23 \\sim C21A-C23A
 with sigma of 0.04
 C28-C24 \\sim C28A-C24A
 with sigma of 0.04
 C28-C34 \\sim C28A-C34A
 with sigma of 0.04
 C28-C30 \\sim C28A-C30A
 with sigma of 0.04
 C28-C26 \\sim C28A-C26A
 with sigma of 0.04
 C33-C31 \\sim C33A-C31A
 with sigma of 0.04
 C24-C26 \\sim C24A-C26A
 with sigma of 0.04
 C34-C30 \\sim C34A-C30A
 with sigma of 0.04
 C34-C32 \\sim C34A-C32A
 with sigma of 0.04
 C23-C27 \\sim C23A-C27A
 with sigma of 0.04
 C23-C25 \\sim C23A-C25A
 with sigma of 0.04
 C30-C32 \\sim C30A-C32A
 with sigma of 0.04
 C27-C25 \\sim C27A-C25A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C22A \\sim C30A \\sim C25A \\sim C29A \\sim C32A \\sim C21A \\sim C23A \\sim
C28A \\sim C31A \\sim C33A \\sim C27A \\sim C24A \\sim C26A \\sim C34A: within
2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
C22A \\sim C25A \\sim C29A \\sim C32A \\sim C21A \\sim C28A \\sim C33A \\sim
C27A \\sim C24A \\sim C26A \\sim C34A \\sim C23A \\sim C30A \\sim C31A: within
2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
4. Rigid body (RIGU) restrains
 C22, C30, C25, C29, C32, C21, C23, C28, C31, C33, C27, C24, C26, C34
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C16, C27, C23, C18, C24, C20, C31, C17, C26, C19, C34, C22, C30, C29, C32,
 C21, C25, C28, C33
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C22A)=Sof(H22A)=Sof(C29A)=Sof(C21A)=Sof(C28A)=Sof(C33A)=Sof(H33A)=
 Sof(C24A)=Sof(H24A)=Sof(C34A)=Sof(C23A)=Sof(C30A)=Sof(H30A)=Sof(C31A)=
 Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(C27A)=Sof(H27A)=Sof(C25A)=Sof(H25A)=
 Sof(C26A)=Sof(H26A)=1-FVAR(1)
 Sof(C22)=Sof(H22)=Sof(C29)=Sof(C21)=Sof(C28)=Sof(C33)=Sof(H33)=Sof(C24)=
 Sof(H24)=Sof(C34)=Sof(C23)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=Sof(C32)=
 Sof(H32)=Sof(C27)=Sof(H27)=Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C20(H20), C17(H17), C5(H5), C19(H19), C3(H3), C1(H1), C22(H22),
 C6(H6), C2(H2), C8(H8), C12(H12), C33(H33), C24(H24), C9(H9), C10(H10A),
 C30(H30), C11(H11), C31(H31), C32(H32), C27(H27), C25(H25), C26(H26),
 C22A(H22A), C33A(H33A), C24A(H24A), C30A(H30A), C31A(H31A), C32A(H32A),
 C27A(H27A), C25A(H25A), C26A(H26A)
6.b Boron cage BH refined with riding coordinates:
 B3(H3A), B6(H6A), B2(H2A), B5(H5A), B4(H4), B1(H1A), B9(H9A), B10(H10),
 B8(H8A), B7(H7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.90596(7) 0.24684(6) 0.60726(6) 0.0474(3) Uani 1 1 d . . . . .
O1 O 0.85869(18) 0.13328(17) 0.51456(17) 0.0609(6) Uani 1 1 d . . . . .
C16 C 0.5739(3) 0.3588(2) 0.6219(3) 0.0521(7) Uani 1 1 d . . . . .
H16 H 0.601644 0.430882 0.682348 0.063 Uiso 1 1 calc R U . . .
C14 C 0.6898(2) 0.2726(2) 0.7312(2) 0.0480(7) Uani 1 1 d . . . . .
C4 C 1.0632(2) 0.2536(2) 0.6488(2) 0.0466(7) Uani 1 1 d . . . . .
C13 C 0.8407(2) 0.2765(2) 0.7396(2) 0.0475(7) Uani 1 1 d . . . . .
C18 C 0.4506(3) 0.2475(3) 0.4396(3) 0.0567(8) Uani 1 1 d D . . . .
C20 C 0.5678(3) 0.1576(2) 0.5345(3) 0.0545(8) Uani 1 1 d . . . . .
H20 H 0.592072 0.090767 0.534081 0.065 Uiso 1 1 calc R U . . .
C17 C 0.4958(3) 0.3511(3) 0.5313(3) 0.0565(8) Uani 1 1 d . . . . .
H17 H 0.472544 0.418200 0.531525 0.068 Uiso 1 1 calc R U . . .
C5 C 1.1102(3) 0.1499(3) 0.6191(3) 0.0572(8) Uani 1 1 d . . . . .
H5 H 1.060045 0.082612 0.583774 0.069 Uiso 1 1 calc R U . . .
C19 C 0.4880(3) 0.1495(3) 0.4438(3) 0.0615(8) Uani 1 1 d . . . . .
H19 H 0.458457 0.077530 0.384161 0.074 Uiso 1 1 calc R U . . .
C7 C 0.8737(3) 0.3577(3) 0.5697(3) 0.0605(8) Uani 1 1 d . . . . .
C3 C 1.1401(3) 0.3517(3) 0.7016(3) 0.0623(8) Uani 1 1 d . . . . .
H3 H 1.110456 0.422627 0.722584 0.075 Uiso 1 1 calc R U . . .
C1 C 1.3053(3) 0.2433(4) 0.6930(3) 0.0775(11) Uani 1 1 d . . . . .
H1 H 1.386554 0.239480 0.707063 0.093 Uiso 1 1 calc R U . . .
C22 C 0.4238(4) 0.2946(6) 0.2727(5) 0.0545(13) Uani 0.696(4) 1 d D . P A 1
H22 H 0.499594 0.332278 0.300073 0.065 Uiso 0.696(4) 1 calc R U P A 1
C6 C 1.2304(3) 0.1448(3) 0.6412(3) 0.0725(10) Uani 1 1 d . . . . .
H6 H 1.260801 0.074352 0.620917 0.087 Uiso 1 1 calc R U . . .
C29 C 0.1936(4) 0.1852(5) 0.1905(4) 0.0487(12) Uani 0.696(4) 1 d D . P A 1
C2 C 1.2612(3) 0.3460(3) 0.7237(3) 0.0721(10) Uani 1 1 d . . . . .
H2 H 1.312059 0.412837 0.759692 0.087 Uiso 1 1 calc R U . . .
C8 C 0.9051(3) 0.4736(3) 0.6406(4) 0.0783(11) Uani 1 1 d . . . . .
H8 H 0.942574 0.499216 0.715832 0.094 Uiso 1 1 calc R U . . .
C12 C 0.8175(3) 0.3209(4) 0.4582(3) 0.0825(11) Uani 1 1 d . . . . .
H12 H 0.796532 0.243170 0.409651 0.099 Uiso 1 1 calc R U . . .
C21 C 0.3774(4) 0.2463(4) 0.3345(4) 0.0496(11) Uani 0.696(4) 1 d D . P A 1
C28 C 0.2467(4) 0.2325(4) 0.1274(4) 0.0564(12) Uani 0.696(4) 1 d D . P A 1
C33 C 0.2037(5) 0.1566(6) 0.3614(5) 0.0551(14) Uani 0.696(4) 1 d D . P A 1
H33 H 0.244637 0.165676 0.430690 0.066 Uiso 0.696(4) 1 calc R U P A 1
B3 B 0.7775(3) 0.3999(3) 0.8175(3) 0.0535(9) Uani 1 1 d . . . . .
H3A H 0.778168 0.473418 0.800040 0.064 Uiso 1 1 calc R U . . .
B6 B 0.7608(3) 0.1556(3) 0.7255(3) 0.0562(9) Uani 1 1 d . . . . .
H6A H 0.751131 0.071289 0.648210 0.067 Uiso 1 1 calc R U . . .
B2 B 0.9088(3) 0.3642(3) 0.8763(3) 0.0635(10) Uani 1 1 d . . . . .
H2A H 0.994596 0.414280 0.897583 0.076 Uiso 1 1 calc R U . . .
C24 C 0.4192(4) 0.3371(5) 0.1135(5) 0.0609(14) Uani 0.696(4) 1 d D . P A 1
H24 H 0.495236 0.374083 0.142338 0.073 Uiso 0.696(4) 1 calc R U P A 1
B5 B 0.6450(4) 0.2076(3) 0.8067(3) 0.0632(10) Uani 1 1 d . . . . .
H5A H 0.559504 0.156378 0.783096 0.076 Uiso 1 1 calc R U . . .
C34 C 0.2597(4) 0.1935(3) 0.2951(4) 0.0500(11) Uani 0.696(4) 1 d D . P A 1
B4 B 0.6546(3) 0.3572(3) 0.8629(3) 0.0589(9) Uani 1 1 d . . . . .
H4 H 0.574732 0.404117 0.876127 0.071 Uiso 1 1 calc R U . . .
B1 B 0.8968(3) 0.2134(3) 0.8204(3) 0.0622(10) Uani 1 1 d . . . . .
H1A H 0.975924 0.165398 0.805286 0.075 Uiso 1 1 calc R U . . .
C9 C 0.8808(5) 0.5519(4) 0.5998(6) 0.1105(18) Uani 1 1 d . . . . .
H9 H 0.902685 0.629691 0.647257 0.133 Uiso 1 1 calc R U . . .
C23 C 0.3632(4) 0.2898(4) 0.1721(4) 0.0535(11) Uani 0.696(4) 1 d D . P A 1
B9 B 0.7907(3) 0.4155(4) 0.9576(3) 0.0707(12) Uani 1 1 d . . . . .
H9A H 0.799896 0.500689 1.033653 0.085 Uiso 1 1 calc R U . . .
B10 B 0.8651(4) 0.3005(4) 0.9601(3) 0.0742(12) Uani 1 1 d . . . . .
H10 H 0.922924 0.310336 1.037566 0.089 Uiso 1 1 calc R U . . .
C10 C 0.8252(5) 0.5142(6) 0.4908(7) 0.130(2) Uani 1 1 d . . . . .
H10A H 0.808929 0.567036 0.464239 0.156 Uiso 1 1 calc R U . . .
B8 B 0.7090(4) 0.2970(4) 0.9521(4) 0.0758(12) Uani 1 1 d . . . . .
H8A H 0.665364 0.304728 1.024334 0.091 Uiso 1 1 calc R U . . .
C30 C 0.0788(5) 0.1343(5) 0.1608(5) 0.0701(14) Uani 0.696(4) 1 d D . P A 1
H30 H 0.034711 0.126336 0.093156 0.084 Uiso 0.696(4) 1 calc R U P A 1
C11 C 0.7920(4) 0.4001(6) 0.4183(5) 0.1199(19) Uani 1 1 d . . . . .
H11 H 0.753193 0.375928 0.343809 0.144 Uiso 1 1 calc R U . . .
C31 C 0.0266(5) 0.0953(5) 0.2237(5) 0.0761(16) Uani 0.696(4) 1 d D . P A 1
H31 H -0.050657 0.060951 0.198307 0.091 Uiso 0.696(4) 1 calc R U P A 1
B7 B 0.7751(4) 0.1719(4) 0.8664(4) 0.0738(12) Uani 1 1 d . . . . .
H7 H 0.774757 0.097451 0.882340 0.089 Uiso 1 1 calc R U . . .
C32 C 0.0875(5) 0.1064(5) 0.3252(5) 0.0734(15) Uani 0.696(4) 1 d D . P A 1
H32 H 0.051534 0.080720 0.369172 0.088 Uiso 0.696(4) 1 calc R U P A 1
C27 C 0.1898(5) 0.2265(4) 0.0257(4) 0.0674(13) Uani 0.696(4) 1 d D . P A 1
H27 H 0.113313 0.190827 -0.003588 0.081 Uiso 0.696(4) 1 calc R U P A 1
C25 C 0.3577(5) 0.3274(5) 0.0101(4) 0.0756(15) Uani 0.696(4) 1 d D . P A 1
H25 H 0.393545 0.358215 -0.029904 0.091 Uiso 0.696(4) 1 calc R U P A 1
C26 C 0.2440(5) 0.2722(5) -0.0330(4) 0.0755(15) Uani 0.696(4) 1 d D . P A 1
H26 H 0.204473 0.266135 -0.101611 0.091 Uiso 0.696(4) 1 calc R U P A 1
C22A C 0.2392(13) 0.161(2) 0.3515(18) 0.0808(19) Uiso 0.304(4) 1 d D U P A 2
H22A H 0.236404 0.133259 0.404057 0.097 Uiso 0.304(4) 1 calc R U P A 2
C29A C 0.2547(12) 0.2355(14) 0.1856(12) 0.0820(18) Uiso 0.304(4) 1 d D U P A 2
C21A C 0.3431(11) 0.2160(13) 0.3542(12) 0.0802(19) Uiso 0.304(4) 1 d D U P A 2
C28A C 0.1475(14) 0.177(2) 0.1855(17) 0.0827(17) Uiso 0.304(4) 1 d D U P A 2
C33A C 0.4641(15) 0.3077(19) 0.2745(18) 0.0815(19) Uiso 0.304(4) 1 d D U P A 2
H33A H 0.527948 0.321025 0.331381 0.098 Uiso 0.304(4) 1 calc R U P A 2
C24A C 0.0329(13) 0.0949(17) 0.2829(15) 0.0836(19) Uiso 0.304(4) 1 d D U P A 2
H24A H 0.029974 0.076204 0.342092 0.100 Uiso 0.304(4) 1 calc R U P A 2
C34A C 0.3534(12) 0.2525(12) 0.2703(11) 0.0809(18) Uiso 0.304(4) 1 d D U P A 2
C23A C 0.1375(10) 0.1444(11) 0.2738(10) 0.0819(18) Uiso 0.304(4) 1 d D U P A 2
C30A C 0.2737(14) 0.2714(13) 0.1059(13) 0.0825(19) Uiso 0.304(4) 1 d D U P A 2
H30A H 0.211330 0.258148 0.047728 0.099 Uiso 0.304(4) 1 calc R U P A 2
C31A C 0.3729(14) 0.3226(18) 0.1064(16) 0.0824(19) Uiso 0.304(4) 1 d D U P A 2
H31A H 0.377391 0.346919 0.051416 0.099 Uiso 0.304(4) 1 calc R U P A 2
C32A C 0.4729(11) 0.3415(11) 0.1884(11) 0.0825(19) Uiso 0.304(4) 1 d D U P A 2
H32A H 0.543824 0.375684 0.186321 0.099 Uiso 0.304(4) 1 calc R U P A 2
C27A C 0.0421(11) 0.1517(11) 0.1065(12) 0.0847(18) Uiso 0.304(4) 1 d D U P A 2
H27A H 0.042510 0.169835 0.046734 0.102 Uiso 0.304(4) 1 calc R U P A 2
C25A C -0.0674(13) 0.0740(11) 0.2011(10) 0.0854(19) Uiso 0.304(4) 1 d D U P A 2
H25A H -0.138438 0.041508 0.205100 0.103 Uiso 0.304(4) 1 calc R U P A 2
C26A C -0.0585(11) 0.1028(10) 0.1133(10) 0.0859(19) Uiso 0.304(4) 1 d D U P A 2
H26A H -0.124474 0.087633 0.057876 0.103 Uiso 0.304(4) 1 calc R U P A 2
C15A C 0.6129(2) 0.2623(2) 0.6264(2) 0.0453(7) 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 O1 1.464(3) . ?
P1 C4 1.799(4) . ?
P1 C13 1.869(3) . ?
P1 C7 1.785(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.365(4) . ?
C16 C15A 1.386(4) . ?
C14 C13 1.712(4) . ?
C14 B3 1.733(5) . ?
C14 B6 1.736(5) . ?
C14 B5 1.709(5) . ?
C14 B4 1.686(5) . ?
C14 C15A 1.494(4) . ?
C4 C5 1.380(4) . ?
C4 C3 1.379(4) . ?
C13 B3 1.708(5) . ?
C13 B6 1.746(5) . ?
C13 B2 1.700(5) . ?
C13 B1 1.713(5) . ?
C18 C17 1.373(4) . ?
C18 C19 1.396(4) . ?
C18 C21 1.526(5) . ?
C18 C21A 1.467(12) . ?
C20 H20 0.9300 . ?
C20 C19 1.374(4) . ?
C20 C15A 1.382(4) . ?
C17 H17 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.377(5) . ?
C19 H19 0.9300 . ?
C7 C8 1.384(5) . ?
C7 C12 1.384(5) . ?
C3 H3 0.9300 . ?
C3 C2 1.389(5) . ?
C1 H1 0.9300 . ?
C1 C6 1.369(5) . ?
C1 C2 1.353(5) . ?
C22 H22 0.9300 . ?
C22 C21 1.395(7) . ?
C22 C23 1.396(7) . ?
C6 H6 0.9300 . ?
C29 C28 1.435(7) . ?
C29 C34 1.448(6) . ?
C29 C30 1.384(7) . ?
C2 H2 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.393(6) . ?
C12 H12 0.9300 . ?
C12 C11 1.397(6) . ?
C21 C34 1.420(6) . ?
C28 C23 1.428(7) . ?
C28 C27 1.388(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.395(7) . ?
C33 C32 1.393(8) . ?
B3 H3A 1.1000 . ?
B3 B2 1.776(5) . ?
B3 B4 1.775(5) . ?
B3 B9 1.758(6) . ?
B6 H6A 1.1000 . ?
B6 B5 1.758(6) . ?
B6 B1 1.774(6) . ?
B6 B7 1.764(6) . ?
B2 H2A 1.1000 . ?
B2 B1 1.770(6) . ?
B2 B9 1.780(5) . ?
B2 B10 1.787(6) . ?
C24 H24 0.9300 . ?
C24 C23 1.404(7) . ?
C24 C25 1.407(7) . ?
B5 H5A 1.1000 . ?
B5 B4 1.757(6) . ?
B5 B8 1.772(6) . ?
B5 B7 1.770(6) . ?
B4 H4 1.1000 . ?
B4 B9 1.774(6) . ?
B4 B8 1.770(6) . ?
B1 H1A 1.1000 . ?
B1 B10 1.759(6) . ?
B1 B7 1.761(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.352(8) . ?
B9 H9A 1.1000 . ?
B9 B10 1.768(6) . ?
B9 B8 1.775(7) . ?
B10 H10 1.1000 . ?
B10 B8 1.770(6) . ?
B10 B7 1.771(7) . ?
C10 H10A 0.9300 . ?
C10 C11 1.371(8) . ?
B8 H8A 1.1000 . ?
B8 B7 1.765(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.355(7) . ?
C11 H11 0.9300 . ?
C31 H31 0.9300 . ?
C31 C32 1.376(7) . ?
B7 H7 1.1000 . ?
C32 H32 0.9300 . ?
C27 H27 0.9300 . ?
C27 C26 1.379(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.390(7) . ?
C26 H26 0.9300 . ?
C22A H22A 0.9300 . ?
C22A C21A 1.368(15) . ?
C22A C23A 1.392(16) . ?
C29A C28A 1.434(14) . ?
C29A C34A 1.420(14) . ?
C29A C30A 1.383(14) . ?
C21A C34A 1.420(13) . ?
C28A C23A 1.441(15) . ?
C28A C27A 1.414(15) . ?
C33A H33A 0.9300 . ?
C33A C34A 1.430(15) . ?
C33A C32A 1.420(16) . ?
C24A H24A 0.9300 . ?
C24A C23A 1.396(15) . ?
C24A C25A 1.400(15) . ?
C30A H30A 0.9300 . ?
C30A C31A 1.307(15) . ?
C31A H31A 0.9300 . ?
C31A C32A 1.404(15) . ?
C32A H32A 0.9300 . ?
C27A H27A 0.9300 . ?
C27A C26A 1.341(13) . ?
C25A H25A 0.9300 . ?
C25A C26A 1.398(13) . ?
C26A H26A 0.9300 . ?

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
O1 P1 C4 111.73(16) . . ?
O1 P1 C13 109.39(15) . . ?
O1 P1 C7 112.19(18) . . ?
C4 P1 C13 105.00(15) . . ?
C7 P1 C4 109.50(16) . . ?
C7 P1 C13 108.75(15) . . ?
C17 C16 H16 119.1 . . ?
C17 C16 C15A 121.8(3) . . ?
C15A C16 H16 119.1 . . ?
C13 C14 B3 59.45(19) . . ?
C13 C14 B6 60.84(19) . . ?
B3 C14 B6 111.4(2) . . ?
B5 C14 C13 109.5(2) . . ?
B5 C14 B3 113.1(3) . . ?
B5 C14 B6 61.3(2) . . ?
B4 C14 C13 109.3(2) . . ?
B4 C14 B3 62.5(2) . . ?
B4 C14 B6 112.2(2) . . ?
B4 C14 B5 62.3(2) . . ?
C15A C14 C13 120.9(2) . . ?
C15A C14 B3 117.7(3) . . ?
C15A C14 B6 119.9(2) . . ?
C15A C14 B5 121.0(3) . . ?
C15A C14 B4 119.8(3) . . ?
C5 C4 P1 116.1(2) . . ?
C3 C4 P1 125.8(2) . . ?
C3 C4 C5 118.1(3) . . ?
C14 C13 P1 118.30(19) . . ?
C14 C13 B6 60.27(19) . . ?
C14 C13 B1 109.6(2) . . ?
B3 C13 P1 123.4(2) . . ?
B3 C13 C14 60.88(19) . . ?
B3 C13 B6 112.2(2) . . ?
B3 C13 B1 113.1(3) . . ?
B6 C13 P1 112.2(2) . . ?
B2 C13 P1 124.3(2) . . ?
B2 C13 C14 111.2(2) . . ?
B2 C13 B3 62.8(2) . . ?
B2 C13 B6 113.5(3) . . ?
B2 C13 B1 62.5(2) . . ?
B1 C13 P1 118.0(2) . . ?
B1 C13 B6 61.7(2) . . ?
C17 C18 C19 116.6(3) . . ?
C17 C18 C21 118.8(3) . . ?
C17 C18 C21A 131.1(7) . . ?
C19 C18 C21 124.1(3) . . ?
C19 C18 C21A 109.3(6) . . ?
C19 C20 H20 119.0 . . ?
C19 C20 C15A 122.0(3) . . ?
C15A C20 H20 119.0 . . ?
C16 C17 C18 122.2(3) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 H17 118.9 . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.9(3) . . ?
C6 C5 H5 119.6 . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.0(3) . . ?
C20 C19 H19 119.5 . . ?
C8 C7 P1 125.3(3) . . ?
C8 C7 C12 119.2(3) . . ?
C12 C7 P1 115.5(3) . . ?
C4 C3 H3 119.6 . . ?
C4 C3 C2 120.8(3) . . ?
C2 C3 H3 119.6 . . ?
C6 C1 H1 120.0 . . ?
C2 C1 H1 120.0 . . ?
C2 C1 C6 120.0(3) . . ?
C21 C22 H22 118.1 . . ?
C21 C22 C23 123.9(5) . . ?
C23 C22 H22 118.1 . . ?
C5 C6 H6 119.9 . . ?
C1 C6 C5 120.2(3) . . ?
C1 C6 H6 119.9 . . ?
C28 C29 C34 119.8(4) . . ?
C30 C29 C28 124.2(4) . . ?
C30 C29 C34 115.9(4) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 C3 120.1(3) . . ?
C1 C2 H2 119.9 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.2(4) . . ?
C9 C8 H8 119.9 . . ?
C7 C12 H12 119.9 . . ?
C7 C12 C11 120.3(5) . . ?
C11 C12 H12 119.9 . . ?
C22 C21 C18 121.6(4) . . ?
C22 C21 C34 117.8(4) . . ?
C34 C21 C18 120.5(4) . . ?
C23 C28 C29 118.5(5) . . ?
C27 C28 C29 123.2(5) . . ?
C27 C28 C23 118.3(5) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C32 C33 C34 121.0(5) . . ?
C14 B3 H3A 123.5 . . ?
C14 B3 B2 106.7(3) . . ?
C14 B3 B4 57.4(2) . . ?
C14 B3 B9 105.1(3) . . ?
C13 B3 C14 59.66(19) . . ?
C13 B3 H3A 123.7 . . ?
C13 B3 B2 58.4(2) . . ?
C13 B3 B4 105.4(3) . . ?
C13 B3 B9 105.2(3) . . ?
B2 B3 H3A 121.4 . . ?
B2 B3 B4 108.6(3) . . ?
B4 B3 H3A 122.4 . . ?
B9 B3 H3A 122.8 . . ?
B9 B3 B2 60.5(2) . . ?
B9 B3 B4 60.3(2) . . ?
C14 B6 C13 58.89(19) . . ?
C14 B6 H6A 123.5 . . ?
C14 B6 B5 58.6(2) . . ?
C14 B6 B1 105.7(3) . . ?
C14 B6 B7 105.6(3) . . ?
C13 B6 H6A 123.9 . . ?
C13 B6 B5 105.7(3) . . ?
C13 B6 B1 58.2(2) . . ?
C13 B6 B7 104.9(3) . . ?
B5 B6 H6A 122.0 . . ?
B5 B6 B1 107.9(3) . . ?
B5 B6 B7 60.4(2) . . ?
B1 B6 H6A 122.3 . . ?
B7 B6 H6A 122.9 . . ?
B7 B6 B1 59.7(2) . . ?
C13 B2 B3 58.8(2) . . ?
C13 B2 H2A 124.0 . . ?
C13 B2 B1 59.1(2) . . ?
C13 B2 B9 104.6(3) . . ?
C13 B2 B10 105.1(3) . . ?
B3 B2 H2A 122.1 . . ?
B3 B2 B9 59.3(2) . . ?
B3 B2 B10 106.9(3) . . ?
B1 B2 B3 107.2(3) . . ?
B1 B2 H2A 122.2 . . ?
B1 B2 B9 106.4(3) . . ?
B1 B2 B10 59.3(2) . . ?
B9 B2 H2A 123.2 . . ?
B9 B2 B10 59.4(2) . . ?
B10 B2 H2A 122.8 . . ?
C23 C24 H24 120.8 . . ?
C23 C24 C25 118.5(5) . . ?
C25 C24 H24 120.8 . . ?
C14 B5 B6 60.1(2) . . ?
C14 B5 H5A 123.5 . . ?
C14 B5 B4 58.2(2) . . ?
C14 B5 B8 105.7(3) . . ?
C14 B5 B7 106.5(3) . . ?
B6 B5 H5A 121.3 . . ?
B6 B5 B8 107.9(3) . . ?
B6 B5 B7 60.0(2) . . ?
B4 B5 B6 107.9(3) . . ?
B4 B5 H5A 122.0 . . ?
B4 B5 B8 60.2(2) . . ?
B4 B5 B7 107.8(3) . . ?
B8 B5 H5A 122.3 . . ?
B7 B5 H5A 122.0 . . ?
B7 B5 B8 59.8(2) . . ?
C21 C34 C29 120.3(4) . . ?
C33 C34 C29 119.4(4) . . ?
C33 C34 C21 120.1(4) . . ?
C14 B4 B3 60.0(2) . . ?
C14 B4 B5 59.5(2) . . ?
C14 B4 H4 122.9 . . ?
C14 B4 B9 106.4(3) . . ?
C14 B4 B8 106.8(3) . . ?
B3 B4 H4 121.4 . . ?
B5 B4 B3 108.8(3) . . ?
B5 B4 H4 121.1 . . ?
B5 B4 B9 108.4(3) . . ?
B5 B4 B8 60.3(2) . . ?
B9 B4 B3 59.4(2) . . ?
B9 B4 H4 122.2 . . ?
B8 B4 B3 108.0(3) . . ?
B8 B4 H4 121.9 . . ?
B8 B4 B9 60.1(3) . . ?
C13 B1 B6 60.1(2) . . ?
C13 B1 B2 58.4(2) . . ?
C13 B1 H1A 123.8 . . ?
C13 B1 B10 105.7(3) . . ?
C13 B1 B7 106.4(3) . . ?
B6 B1 H1A 121.2 . . ?
B2 B1 B6 108.8(3) . . ?
B2 B1 H1A 121.0 . . ?
B10 B1 B6 108.3(3) . . ?
B10 B1 B2 60.8(2) . . ?
B10 B1 H1A 121.9 . . ?
B10 B1 B7 60.4(3) . . ?
B7 B1 B6 59.8(2) . . ?
B7 B1 B2 109.4(3) . . ?
B7 B1 H1A 121.6 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.6(5) . . ?
C10 C9 H9 120.2 . . ?
C22 C23 C28 119.6(4) . . ?
C22 C23 C24 119.6(5) . . ?
C24 C23 C28 120.7(5) . . ?
B3 B9 B2 60.2(2) . . ?
B3 B9 B4 60.3(2) . . ?
B3 B9 H9A 121.3 . . ?
B3 B9 B10 108.5(3) . . ?
B3 B9 B8 108.5(3) . . ?
B2 B9 H9A 121.2 . . ?
B4 B9 B2 108.5(3) . . ?
B4 B9 H9A 121.8 . . ?
B4 B9 B8 59.8(2) . . ?
B10 B9 B2 60.5(2) . . ?
B10 B9 B4 107.8(3) . . ?
B10 B9 H9A 121.6 . . ?
B10 B9 B8 60.0(3) . . ?
B8 B9 B2 108.7(3) . . ?
B8 B9 H9A 121.5 . . ?
B2 B10 H10 121.3 . . ?
B1 B10 B2 59.9(2) . . ?
B1 B10 B9 107.5(3) . . ?
B1 B10 H10 122.1 . . ?
B1 B10 B8 107.7(3) . . ?
B1 B10 B7 59.9(2) . . ?
B9 B10 B2 60.1(2) . . ?
B9 B10 H10 121.9 . . ?
B9 B10 B8 60.2(3) . . ?
B9 B10 B7 107.8(3) . . ?
B8 B10 B2 108.6(3) . . ?
B8 B10 H10 121.6 . . ?
B7 B10 B2 108.2(3) . . ?
B7 B10 H10 121.8 . . ?
B7 B10 B8 59.8(3) . . ?
C9 C10 H10A 119.1 . . ?
C9 C10 C11 121.8(5) . . ?
C11 C10 H10A 119.1 . . ?
B5 B8 B9 107.7(3) . . ?
B5 B8 B10 108.1(3) . . ?
B5 B8 H8A 121.8 . . ?
B4 B8 B5 59.5(2) . . ?
B4 B8 B9 60.1(2) . . ?
B4 B8 B10 107.9(3) . . ?
B4 B8 H8A 122.0 . . ?
B9 B8 H8A 121.9 . . ?
B10 B8 B9 59.8(3) . . ?
B10 B8 H8A 121.6 . . ?
B7 B8 B5 60.1(2) . . ?
B7 B8 B4 107.5(3) . . ?
B7 B8 B9 107.7(3) . . ?
B7 B8 B10 60.1(3) . . ?
B7 B8 H8A 121.9 . . ?
C29 C30 H30 117.9 . . ?
C31 C30 C29 124.2(5) . . ?
C31 C30 H30 117.9 . . ?
C12 C11 H11 120.5 . . ?
C10 C11 C12 118.9(5) . . ?
C10 C11 H11 120.5 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.1(5) . . ?
C32 C31 H31 119.9 . . ?
B6 B7 B5 59.7(2) . . ?
B6 B7 B10 108.3(3) . . ?
B6 B7 B8 108.0(3) . . ?
B6 B7 H7 121.6 . . ?
B5 B7 H7 121.7 . . ?
B1 B7 B6 60.4(2) . . ?
B1 B7 B5 108.0(3) . . ?
B1 B7 B10 59.7(2) . . ?
B1 B7 B8 107.8(3) . . ?
B1 B7 H7 121.8 . . ?
B10 B7 B5 108.2(3) . . ?
B10 B7 H7 121.6 . . ?
B8 B7 B5 60.2(2) . . ?
B8 B7 B10 60.1(3) . . ?
B8 B7 H7 121.7 . . ?
C33 C32 H32 120.4 . . ?
C31 C32 C33 119.3(5) . . ?
C31 C32 H32 120.4 . . ?
C28 C27 H27 119.2 . . ?
C28 C27 C26 121.6(5) . . ?
C26 C27 H27 119.2 . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.8(5) . . ?
C26 C25 H25 119.6 . . ?
C27 C26 C25 120.1(5) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C21A C22A H22A 118.4 . . ?
C21A C22A C23A 123.2(16) . . ?
C23A C22A H22A 118.4 . . ?
C34A C29A C28A 118.0(12) . . ?
C30A C29A C28A 125.8(13) . . ?
C30A C29A C34A 116.1(12) . . ?
C22A C21A C18 127.0(12) . . ?
C22A C21A C34A 120.1(13) . . ?
C34A C21A C18 112.9(10) . . ?
C29A C28A C27A 125.3(13) . . ?
C23A C28A C29A 120.9(12) . . ?
C23A C28A C27A 113.7(12) . . ?
C34A C33A H33A 121.3 . . ?
C32A C33A H33A 121.3 . . ?
C32A C33A C34A 117.5(14) . . ?
C23A C24A H24A 120.7 . . ?
C25A C24A H24A 120.7 . . ?
C25A C24A C23A 118.6(15) . . ?
C29A C34A C21A 120.2(12) . . ?
C29A C34A C33A 121.3(13) . . ?
C21A C34A C33A 118.5(12) . . ?
C22A C23A C28A 117.3(12) . . ?
C24A C23A C22A 119.2(13) . . ?
C24A C23A C28A 123.5(12) . . ?
C29A C30A H30A 117.6 . . ?
C31A C30A C29A 124.8(15) . . ?
C31A C30A H30A 117.6 . . ?
C30A C31A H31A 119.4 . . ?
C30A C31A C32A 121.2(16) . . ?
C32A C31A H31A 119.4 . . ?
C33A C32A H32A 120.5 . . ?
C31A C32A C33A 119.1(13) . . ?
C31A C32A H32A 120.5 . . ?
C28A C27A H27A 118.3 . . ?
C26A C27A C28A 123.4(13) . . ?
C26A C27A H27A 118.3 . . ?
C24A C25A H25A 120.7 . . ?
C26A C25A C24A 118.7(13) . . ?
C26A C25A H25A 120.7 . . ?
C27A C26A C25A 122.0(12) . . ?
C27A C26A H26A 119.0 . . ?
C25A C26A H26A 119.0 . . ?
C16 C15A C14 120.7(3) . . ?
C20 C15A C16 116.4(3) . . ?
C20 C15A C14 122.6(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C4 C5 C6 176.5(2) . . . . ?
P1 C4 C3 C2 -176.2(2) . . . . ?
P1 C13 B3 C14 106.4(2) . . . . ?
P1 C13 B3 B2 -114.8(3) . . . . ?
P1 C13 B3 B4 142.6(2) . . . . ?
P1 C13 B3 B9 -154.7(2) . . . . ?
P1 C13 B6 C14 -110.9(2) . . . . ?
P1 C13 B6 B5 -147.5(2) . . . . ?
P1 C13 B6 B1 110.9(2) . . . . ?
P1 C13 B6 B7 149.7(2) . . . . ?
P1 C13 B2 B3 113.5(3) . . . . ?
P1 C13 B2 B1 -106.6(3) . . . . ?
P1 C13 B2 B9 152.7(2) . . . . ?
P1 C13 B2 B10 -145.6(2) . . . . ?
P1 C13 B1 B6 -101.6(3) . . . . ?
P1 C13 B1 B2 116.2(3) . . . . ?
P1 C13 B1 B10 156.1(2) . . . . ?
P1 C13 B1 B7 -140.8(2) . . . . ?
P1 C7 C8 C9 176.5(3) . . . . ?
P1 C7 C12 C11 -177.6(3) . . . . ?
O1 P1 C4 C5 -20.2(3) . . . . ?
O1 P1 C4 C3 156.3(3) . . . . ?
O1 P1 C13 C14 -57.9(2) . . . . ?
O1 P1 C13 B3 -130.0(2) . . . . ?
O1 P1 C13 B6 9.2(2) . . . . ?
O1 P1 C13 B2 152.3(2) . . . . ?
O1 P1 C13 B1 78.0(3) . . . . ?
O1 P1 C7 C8 178.7(3) . . . . ?
O1 P1 C7 C12 -4.3(3) . . . . ?
C14 C13 B3 B2 138.8(3) . . . . ?
C14 C13 B3 B4 36.1(2) . . . . ?
C14 C13 B3 B9 98.9(3) . . . . ?
C14 C13 B6 B5 -36.6(2) . . . . ?
C14 C13 B6 B1 -138.2(2) . . . . ?
C14 C13 B6 B7 -99.4(3) . . . . ?
C14 C13 B2 B3 -38.1(2) . . . . ?
C14 C13 B2 B1 101.7(3) . . . . ?
C14 C13 B2 B9 1.1(3) . . . . ?
C14 C13 B2 B10 62.8(3) . . . . ?
C14 C13 B1 B6 37.9(2) . . . . ?
C14 C13 B1 B2 -104.3(3) . . . . ?
C14 C13 B1 B10 -64.5(3) . . . . ?
C14 C13 B1 B7 -1.4(3) . . . . ?
C14 B3 B2 C13 36.4(2) . . . . ?
C14 B3 B2 B1 1.1(3) . . . . ?
C14 B3 B2 B9 -98.2(3) . . . . ?
C14 B3 B2 B10 -61.2(3) . . . . ?
C14 B3 B4 B5 35.4(2) . . . . ?
C14 B3 B4 B9 136.1(3) . . . . ?
C14 B3 B4 B8 99.3(3) . . . . ?
C14 B3 B9 B2 100.9(3) . . . . ?
C14 B3 B9 B4 -37.2(2) . . . . ?
C14 B3 B9 B10 63.1(3) . . . . ?
C14 B3 B9 B8 -0.5(3) . . . . ?
C14 B6 B5 B4 -34.5(2) . . . . ?
C14 B6 B5 B8 -98.1(3) . . . . ?
C14 B6 B5 B7 -135.2(3) . . . . ?
C14 B6 B1 C13 -36.3(2) . . . . ?
C14 B6 B1 B2 -2.9(3) . . . . ?
C14 B6 B1 B10 61.7(3) . . . . ?
C14 B6 B1 B7 99.1(3) . . . . ?
C14 B6 B7 B5 38.6(3) . . . . ?
C14 B6 B7 B1 -99.4(3) . . . . ?
C14 B6 B7 B10 -62.3(3) . . . . ?
C14 B6 B7 B8 1.3(4) . . . . ?
C14 B5 B4 B3 -35.6(2) . . . . ?
C14 B5 B4 B9 -98.6(3) . . . . ?
C14 B5 B4 B8 -136.1(3) . . . . ?
C14 B5 B8 B4 37.7(2) . . . . ?
C14 B5 B8 B9 0.4(3) . . . . ?
C14 B5 B8 B10 -62.8(4) . . . . ?
C14 B5 B8 B7 -100.2(3) . . . . ?
C14 B5 B7 B6 -39.5(3) . . . . ?
C14 B5 B7 B1 -1.8(4) . . . . ?
C14 B5 B7 B10 61.4(3) . . . . ?
C14 B5 B7 B8 98.8(3) . . . . ?
C14 B4 B9 B3 38.8(2) . . . . ?
C14 B4 B9 B2 1.1(4) . . . . ?
C14 B4 B9 B10 -62.9(3) . . . . ?
C14 B4 B9 B8 -100.2(3) . . . . ?
C14 B4 B8 B5 -38.6(2) . . . . ?
C14 B4 B8 B9 99.7(3) . . . . ?
C14 B4 B8 B10 62.4(4) . . . . ?
C14 B4 B8 B7 -1.1(4) . . . . ?
C4 P1 C13 C14 -177.94(19) . . . . ?
C4 P1 C13 B3 109.9(2) . . . . ?
C4 P1 C13 B6 -110.8(2) . . . . ?
C4 P1 C13 B2 32.2(3) . . . . ?
C4 P1 C13 B1 -42.0(3) . . . . ?
C4 P1 C7 C8 -56.6(3) . . . . ?
C4 P1 C7 C12 120.3(3) . . . . ?
C4 C5 C6 C1 -0.2(5) . . . . ?
C4 C3 C2 C1 0.3(5) . . . . ?
C13 P1 C4 C5 98.3(2) . . . . ?
C13 P1 C4 C3 -85.2(3) . . . . ?
C13 P1 C7 C8 57.6(3) . . . . ?
C13 P1 C7 C12 -125.5(3) . . . . ?
C13 C14 B3 B2 -35.9(2) . . . . ?
C13 C14 B3 B4 -137.6(3) . . . . ?
C13 C14 B3 B9 -99.0(3) . . . . ?
C13 C14 B6 B5 137.8(3) . . . . ?
C13 C14 B6 B1 36.0(2) . . . . ?
C13 C14 B6 B7 98.3(3) . . . . ?
C13 C14 B5 B6 -38.5(2) . . . . ?
C13 C14 B5 B4 102.1(3) . . . . ?
C13 C14 B5 B8 63.4(3) . . . . ?
C13 C14 B5 B7 1.0(3) . . . . ?
C13 C14 B4 B3 38.0(2) . . . . ?
C13 C14 B4 B5 -102.5(3) . . . . ?
C13 C14 B4 B9 -0.5(3) . . . . ?
C13 C14 B4 B8 -63.5(3) . . . . ?
C13 C14 C15A C16 -95.7(3) . . . . ?
C13 C14 C15A C20 90.7(3) . . . . ?
C13 B3 B2 B1 -35.4(2) . . . . ?
C13 B3 B2 B9 -134.6(3) . . . . ?
C13 B3 B2 B10 -97.7(3) . . . . ?
C13 B3 B4 C14 -37.1(2) . . . . ?
C13 B3 B4 B5 -1.7(3) . . . . ?
C13 B3 B4 B9 99.0(3) . . . . ?
C13 B3 B4 B8 62.2(3) . . . . ?
C13 B3 B9 B2 38.9(3) . . . . ?
C13 B3 B9 B4 -99.3(3) . . . . ?
C13 B3 B9 B10 1.1(3) . . . . ?
C13 B3 B9 B8 -62.5(3) . . . . ?
C13 B6 B5 C14 36.7(2) . . . . ?
C13 B6 B5 B4 2.2(3) . . . . ?
C13 B6 B5 B8 -61.4(3) . . . . ?
C13 B6 B5 B7 -98.5(3) . . . . ?
C13 B6 B1 B2 33.4(2) . . . . ?
C13 B6 B1 B10 98.0(3) . . . . ?
C13 B6 B1 B7 135.4(3) . . . . ?
C13 B6 B7 B5 99.9(3) . . . . ?
C13 B6 B7 B1 -38.1(2) . . . . ?
C13 B6 B7 B10 -1.0(3) . . . . ?
C13 B6 B7 B8 62.6(3) . . . . ?
C13 B2 B1 B6 -34.1(2) . . . . ?
C13 B2 B1 B10 -135.1(3) . . . . ?
C13 B2 B1 B7 -97.8(3) . . . . ?
C13 B2 B9 B3 -39.0(3) . . . . ?
C13 B2 B9 B4 -1.4(4) . . . . ?
C13 B2 B9 B10 99.1(3) . . . . ?
C13 B2 B9 B8 62.1(3) . . . . ?
C13 B2 B10 B1 38.9(2) . . . . ?
C13 B2 B10 B9 -98.3(3) . . . . ?
C13 B2 B10 B8 -61.2(3) . . . . ?
C13 B2 B10 B7 2.1(3) . . . . ?
C13 B1 B10 B2 -38.7(2) . . . . ?
C13 B1 B10 B9 -0.5(4) . . . . ?
C13 B1 B10 B8 63.0(4) . . . . ?
C13 B1 B10 B7 100.3(3) . . . . ?
C13 B1 B7 B6 39.3(2) . . . . ?
C13 B1 B7 B5 1.9(4) . . . . ?
C13 B1 B7 B10 -99.1(3) . . . . ?
C13 B1 B7 B8 -61.6(3) . . . . ?
C18 C21 C34 C29 -175.5(4) . . . . ?
C18 C21 C34 C33 9.2(6) . . . . ?
C18 C21A C34A C29A -175.9(12) . . . . ?
C18 C21A C34A C33A 3(2) . . . . ?
C17 C16 C15A C14 -174.5(3) . . . . ?
C17 C16 C15A C20 -0.5(4) . . . . ?
C17 C18 C19 C20 -1.1(5) . . . . ?
C17 C18 C21 C22 58.4(6) . . . . ?
C17 C18 C21 C34 -122.9(4) . . . . ?
C17 C18 C21A C22A -102.9(19) . . . . ?
C17 C18 C21A C34A 74.9(14) . . . . ?
C5 C4 C3 C2 0.2(4) . . . . ?
C19 C18 C17 C16 0.3(5) . . . . ?
C19 C18 C21 C22 -113.0(5) . . . . ?
C19 C18 C21 C34 65.8(5) . . . . ?
C19 C18 C21A C22A 56(2) . . . . ?
C19 C18 C21A C34A -125.8(11) . . . . ?
C19 C20 C15A C16 -0.3(4) . . . . ?
C19 C20 C15A C14 173.5(3) . . . . ?
C7 P1 C4 C5 -145.1(2) . . . . ?
C7 P1 C4 C3 31.4(3) . . . . ?
C7 P1 C13 C14 64.9(2) . . . . ?
C7 P1 C13 B3 -7.2(3) . . . . ?
C7 P1 C13 B6 132.1(2) . . . . ?
C7 P1 C13 B2 -84.9(3) . . . . ?
C7 P1 C13 B1 -159.2(2) . . . . ?
C7 C8 C9 C10 0.7(6) . . . . ?
C7 C12 C11 C10 0.9(6) . . . . ?
C3 C4 C5 C6 -0.3(4) . . . . ?
C22 C21 C34 C29 3.3(7) . . . . ?
C22 C21 C34 C33 -172.0(5) . . . . ?
C6 C1 C2 C3 -0.8(5) . . . . ?
C29 C28 C23 C22 2.4(7) . . . . ?
C29 C28 C23 C24 179.8(5) . . . . ?
C29 C28 C27 C26 -179.5(5) . . . . ?
C29 C30 C31 C32 0.9(9) . . . . ?
C2 C1 C6 C5 0.7(5) . . . . ?
C8 C7 C12 C11 -0.5(5) . . . . ?
C8 C9 C10 C11 -0.3(8) . . . . ?
C12 C7 C8 C9 -0.3(5) . . . . ?
C21 C18 C17 C16 -171.7(3) . . . . ?
C21 C18 C19 C20 170.4(3) . . . . ?
C21 C22 C23 C28 -0.1(8) . . . . ?
C21 C22 C23 C24 -177.5(5) . . . . ?
C28 C29 C34 C21 -1.1(7) . . . . ?
C28 C29 C34 C33 174.3(5) . . . . ?
C28 C29 C30 C31 -176.2(6) . . . . ?
C28 C27 C26 C25 -0.9(8) . . . . ?
B3 C14 C13 P1 -114.6(2) . . . . ?
B3 C14 C13 B6 144.6(3) . . . . ?
B3 C14 C13 B2 39.0(3) . . . . ?
B3 C14 C13 B1 106.1(3) . . . . ?
B3 C14 B6 C13 -32.4(2) . . . . ?
B3 C14 B6 B5 105.4(3) . . . . ?
B3 C14 B6 B1 3.6(3) . . . . ?
B3 C14 B6 B7 65.9(3) . . . . ?
B3 C14 B5 B6 -102.7(3) . . . . ?
B3 C14 B5 B4 37.9(2) . . . . ?
B3 C14 B5 B8 -0.8(3) . . . . ?
B3 C14 B5 B7 -63.2(3) . . . . ?
B3 C14 B4 B5 -140.4(3) . . . . ?
B3 C14 B4 B9 -38.5(3) . . . . ?
B3 C14 B4 B8 -101.5(3) . . . . ?
B3 C14 C15A C16 -26.5(4) . . . . ?
B3 C14 C15A C20 159.9(3) . . . . ?
B3 C13 B6 C14 33.1(2) . . . . ?
B3 C13 B6 B5 -3.5(3) . . . . ?
B3 C13 B6 B1 -105.1(3) . . . . ?
B3 C13 B6 B7 -66.3(3) . . . . ?
B3 C13 B2 B1 139.9(3) . . . . ?
B3 C13 B2 B9 39.2(3) . . . . ?
B3 C13 B2 B10 100.9(3) . . . . ?
B3 C13 B1 B6 103.7(3) . . . . ?
B3 C13 B1 B2 -38.5(3) . . . . ?
B3 C13 B1 B10 1.3(3) . . . . ?
B3 C13 B1 B7 64.4(3) . . . . ?
B3 B2 B1 C13 35.3(2) . . . . ?
B3 B2 B1 B6 1.1(3) . . . . ?
B3 B2 B1 B10 -99.8(3) . . . . ?
B3 B2 B1 B7 -62.5(3) . . . . ?
B3 B2 B9 B4 37.6(3) . . . . ?
B3 B2 B9 B10 138.1(3) . . . . ?
B3 B2 B9 B8 101.1(3) . . . . ?
B3 B2 B10 B1 100.3(3) . . . . ?
B3 B2 B10 B9 -36.9(3) . . . . ?
B3 B2 B10 B8 0.2(4) . . . . ?
B3 B2 B10 B7 63.6(3) . . . . ?
B3 B4 B9 B2 -37.6(3) . . . . ?
B3 B4 B9 B10 -101.6(3) . . . . ?
B3 B4 B9 B8 -139.0(3) . . . . ?
B3 B4 B8 B5 -101.8(3) . . . . ?
B3 B4 B8 B9 36.5(2) . . . . ?
B3 B4 B8 B10 -0.8(4) . . . . ?
B3 B4 B8 B7 -64.3(4) . . . . ?
B3 B9 B10 B2 37.7(3) . . . . ?
B3 B9 B10 B1 -0.4(4) . . . . ?
B3 B9 B10 B8 -101.1(3) . . . . ?
B3 B9 B10 B7 -63.5(3) . . . . ?
B3 B9 B8 B5 0.0(4) . . . . ?
B3 B9 B8 B4 -37.0(3) . . . . ?
B3 B9 B8 B10 101.2(3) . . . . ?
B3 B9 B8 B7 63.4(4) . . . . ?
B6 C14 C13 P1 100.8(2) . . . . ?
B6 C14 C13 B3 -144.6(3) . . . . ?
B6 C14 C13 B2 -105.7(3) . . . . ?
B6 C14 C13 B1 -38.5(2) . . . . ?
B6 C14 B3 C13 32.9(2) . . . . ?
B6 C14 B3 B2 -3.0(3) . . . . ?
B6 C14 B3 B4 -104.7(3) . . . . ?
B6 C14 B3 B9 -66.1(3) . . . . ?
B6 C14 B5 B4 140.6(3) . . . . ?
B6 C14 B5 B8 102.0(3) . . . . ?
B6 C14 B5 B7 39.5(3) . . . . ?
B6 C14 B4 B3 103.5(3) . . . . ?
B6 C14 B4 B5 -37.0(3) . . . . ?
B6 C14 B4 B9 65.0(3) . . . . ?
B6 C14 B4 B8 2.0(3) . . . . ?
B6 C14 C15A C16 -167.6(2) . . . . ?
B6 C14 C15A C20 18.8(4) . . . . ?
B6 C13 B3 C14 -32.9(2) . . . . ?
B6 C13 B3 B2 105.9(3) . . . . ?
B6 C13 B3 B4 3.3(3) . . . . ?
B6 C13 B3 B9 66.0(3) . . . . ?
B6 C13 B2 B3 -103.8(3) . . . . ?
B6 C13 B2 B1 36.0(2) . . . . ?
B6 C13 B2 B9 -64.6(3) . . . . ?
B6 C13 B2 B10 -2.9(3) . . . . ?
B6 C13 B1 B2 -142.2(3) . . . . ?
B6 C13 B1 B10 -102.4(3) . . . . ?
B6 C13 B1 B7 -39.2(3) . . . . ?
B6 B5 B4 C14 35.3(2) . . . . ?
B6 B5 B4 B3 -0.3(3) . . . . ?
B6 B5 B4 B9 -63.3(3) . . . . ?
B6 B5 B4 B8 -100.8(3) . . . . ?
B6 B5 B8 B4 100.7(3) . . . . ?
B6 B5 B8 B9 63.5(3) . . . . ?
B6 B5 B8 B10 0.3(4) . . . . ?
B6 B5 B8 B7 -37.2(3) . . . . ?
B6 B5 B7 B1 37.7(3) . . . . ?
B6 B5 B7 B10 100.9(3) . . . . ?
B6 B5 B7 B8 138.4(3) . . . . ?
B6 B1 B10 B2 -101.7(3) . . . . ?
B6 B1 B10 B9 -63.6(4) . . . . ?
B6 B1 B10 B8 -0.1(4) . . . . ?
B6 B1 B10 B7 37.2(3) . . . . ?
B6 B1 B7 B5 -37.4(3) . . . . ?
B6 B1 B7 B10 -138.4(3) . . . . ?
B6 B1 B7 B8 -101.0(3) . . . . ?
B2 C13 B3 C14 -138.8(3) . . . . ?
B2 C13 B3 B4 -102.6(3) . . . . ?
B2 C13 B3 B9 -39.9(3) . . . . ?
B2 C13 B6 C14 101.9(3) . . . . ?
B2 C13 B6 B5 65.3(3) . . . . ?
B2 C13 B6 B1 -36.3(3) . . . . ?
B2 C13 B6 B7 2.5(3) . . . . ?
B2 C13 B1 B6 142.2(3) . . . . ?
B2 C13 B1 B10 39.8(3) . . . . ?
B2 C13 B1 B7 103.0(3) . . . . ?
B2 B3 B4 C14 -98.4(3) . . . . ?
B2 B3 B4 B5 -63.0(3) . . . . ?
B2 B3 B4 B9 37.7(3) . . . . ?
B2 B3 B4 B8 1.0(3) . . . . ?
B2 B3 B9 B4 -138.2(3) . . . . ?
B2 B3 B9 B10 -37.8(3) . . . . ?
B2 B3 B9 B8 -101.4(3) . . . . ?
B2 B1 B10 B9 38.1(3) . . . . ?
B2 B1 B10 B8 101.7(3) . . . . ?
B2 B1 B10 B7 138.9(3) . . . . ?
B2 B1 B7 B6 101.0(3) . . . . ?
B2 B1 B7 B5 63.6(4) . . . . ?
B2 B1 B7 B10 -37.4(3) . . . . ?
B2 B1 B7 B8 0.0(4) . . . . ?
B2 B9 B10 B1 -38.1(3) . . . . ?
B2 B9 B10 B8 -138.8(3) . . . . ?
B2 B9 B10 B7 -101.2(3) . . . . ?
B2 B9 B8 B5 -63.9(3) . . . . ?
B2 B9 B8 B4 -100.9(3) . . . . ?
B2 B9 B8 B10 37.2(3) . . . . ?
B2 B9 B8 B7 -0.6(4) . . . . ?
B2 B10 B8 B5 63.3(4) . . . . ?
B2 B10 B8 B4 0.4(4) . . . . ?
B2 B10 B8 B9 -37.0(3) . . . . ?
B2 B10 B8 B7 100.7(3) . . . . ?
B2 B10 B7 B6 -0.7(4) . . . . ?
B2 B10 B7 B5 -63.9(3) . . . . ?
B2 B10 B7 B1 36.8(3) . . . . ?
B2 B10 B7 B8 -101.4(3) . . . . ?
C24 C25 C26 C27 0.2(8) . . . . ?
B5 C14 C13 P1 139.6(2) . . . . ?
B5 C14 C13 B3 -105.9(3) . . . . ?
B5 C14 C13 B6 38.7(2) . . . . ?
B5 C14 C13 B2 -66.9(3) . . . . ?
B5 C14 C13 B1 0.2(3) . . . . ?
B5 C14 B3 C13 99.8(3) . . . . ?
B5 C14 B3 B2 63.9(3) . . . . ?
B5 C14 B3 B4 -37.8(3) . . . . ?
B5 C14 B3 B9 0.8(3) . . . . ?
B5 C14 B6 C13 -137.8(3) . . . . ?
B5 C14 B6 B1 -101.7(3) . . . . ?
B5 C14 B6 B7 -39.5(3) . . . . ?
B5 C14 B4 B3 140.4(3) . . . . ?
B5 C14 B4 B9 102.0(3) . . . . ?
B5 C14 B4 B8 39.0(3) . . . . ?
B5 C14 C15A C16 119.8(3) . . . . ?
B5 C14 C15A C20 -53.7(4) . . . . ?
B5 B6 B1 C13 -97.7(3) . . . . ?
B5 B6 B1 B2 -64.3(3) . . . . ?
B5 B6 B1 B10 0.2(4) . . . . ?
B5 B6 B1 B7 37.7(3) . . . . ?
B5 B6 B7 B1 -138.0(3) . . . . ?
B5 B6 B7 B10 -100.8(3) . . . . ?
B5 B6 B7 B8 -37.3(3) . . . . ?
B5 B4 B9 B3 101.4(3) . . . . ?
B5 B4 B9 B2 63.8(4) . . . . ?
B5 B4 B9 B10 -0.2(3) . . . . ?
B5 B4 B9 B8 -37.6(3) . . . . ?
B5 B4 B8 B9 138.2(3) . . . . ?
B5 B4 B8 B10 100.9(3) . . . . ?
B5 B4 B8 B7 37.5(3) . . . . ?
B5 B8 B7 B6 37.1(3) . . . . ?
B5 B8 B7 B1 100.9(3) . . . . ?
B5 B8 B7 B10 138.2(3) . . . . ?
C34 C29 C28 C23 -1.8(7) . . . . ?
C34 C29 C28 C27 179.0(4) . . . . ?
C34 C29 C30 C31 1.3(8) . . . . ?
C34 C33 C32 C31 -1.3(9) . . . . ?
B4 C14 C13 P1 -153.9(2) . . . . ?
B4 C14 C13 B3 -39.3(2) . . . . ?
B4 C14 C13 B6 105.3(3) . . . . ?
B4 C14 C13 B2 -0.4(3) . . . . ?
B4 C14 C13 B1 66.8(3) . . . . ?
B4 C14 B3 C13 137.6(3) . . . . ?
B4 C14 B3 B2 101.7(3) . . . . ?
B4 C14 B3 B9 38.6(2) . . . . ?
B4 C14 B6 C13 -100.4(3) . . . . ?
B4 C14 B6 B5 37.4(3) . . . . ?
B4 C14 B6 B1 -64.3(3) . . . . ?
B4 C14 B6 B7 -2.1(3) . . . . ?
B4 C14 B5 B6 -140.6(3) . . . . ?
B4 C14 B5 B8 -38.6(3) . . . . ?
B4 C14 B5 B7 -101.1(3) . . . . ?
B4 C14 C15A C16 46.1(4) . . . . ?
B4 C14 C15A C20 -127.4(3) . . . . ?
B4 B3 B2 C13 97.0(3) . . . . ?
B4 B3 B2 B1 61.6(3) . . . . ?
B4 B3 B2 B9 -37.6(3) . . . . ?
B4 B3 B2 B10 -0.7(3) . . . . ?
B4 B3 B9 B2 138.2(3) . . . . ?
B4 B3 B9 B10 100.4(3) . . . . ?
B4 B3 B9 B8 36.8(3) . . . . ?
B4 B5 B8 B9 -37.3(3) . . . . ?
B4 B5 B8 B10 -100.5(3) . . . . ?
B4 B5 B8 B7 -137.9(3) . . . . ?
B4 B5 B7 B6 -100.7(3) . . . . ?
B4 B5 B7 B1 -63.0(4) . . . . ?
B4 B5 B7 B10 0.2(3) . . . . ?
B4 B5 B7 B8 37.7(3) . . . . ?
B4 B9 B10 B2 101.5(3) . . . . ?
B4 B9 B10 B1 63.5(3) . . . . ?
B4 B9 B10 B8 -37.3(3) . . . . ?
B4 B9 B10 B7 0.4(3) . . . . ?
B4 B9 B8 B5 37.0(3) . . . . ?
B4 B9 B8 B10 138.2(3) . . . . ?
B4 B9 B8 B7 100.4(3) . . . . ?
B4 B8 B7 B6 -0.2(4) . . . . ?
B4 B8 B7 B5 -37.2(3) . . . . ?
B4 B8 B7 B1 63.7(4) . . . . ?
B4 B8 B7 B10 101.0(3) . . . . ?
B1 C13 B3 C14 -100.4(3) . . . . ?
B1 C13 B3 B2 38.4(3) . . . . ?
B1 C13 B3 B4 -64.2(3) . . . . ?
B1 C13 B3 B9 -1.5(3) . . . . ?
B1 C13 B6 C14 138.2(2) . . . . ?
B1 C13 B6 B5 101.7(3) . . . . ?
B1 C13 B6 B7 38.8(2) . . . . ?
B1 C13 B2 B3 -139.9(3) . . . . ?
B1 C13 B2 B9 -100.7(3) . . . . ?
B1 C13 B2 B10 -39.0(2) . . . . ?
B1 B6 B5 C14 97.8(3) . . . . ?
B1 B6 B5 B4 63.3(3) . . . . ?
B1 B6 B5 B8 -0.3(3) . . . . ?
B1 B6 B5 B7 -37.4(3) . . . . ?
B1 B6 B7 B5 138.0(3) . . . . ?
B1 B6 B7 B10 37.1(3) . . . . ?
B1 B6 B7 B8 100.7(3) . . . . ?
B1 B2 B9 B3 -100.6(3) . . . . ?
B1 B2 B9 B4 -62.9(4) . . . . ?
B1 B2 B9 B10 37.5(3) . . . . ?
B1 B2 B9 B8 0.5(3) . . . . ?
B1 B2 B10 B9 -137.2(3) . . . . ?
B1 B2 B10 B8 -100.1(3) . . . . ?
B1 B2 B10 B7 -36.7(3) . . . . ?
B1 B10 B8 B5 -0.1(4) . . . . ?
B1 B10 B8 B4 -63.0(4) . . . . ?
B1 B10 B8 B9 -100.4(3) . . . . ?
B1 B10 B8 B7 37.3(3) . . . . ?
B1 B10 B7 B6 -37.5(3) . . . . ?
B1 B10 B7 B5 -100.6(3) . . . . ?
B1 B10 B7 B8 -138.1(3) . . . . ?
C9 C10 C11 C12 -0.6(8) . . . . ?
C23 C22 C21 C18 176.0(4) . . . . ?
C23 C22 C21 C34 -2.7(8) . . . . ?
C23 C28 C27 C26 1.3(7) . . . . ?
C23 C24 C25 C26 0.0(8) . . . . ?
B9 B3 B2 C13 134.6(3) . . . . ?
B9 B3 B2 B1 99.2(3) . . . . ?
B9 B3 B2 B10 36.9(3) . . . . ?
B9 B3 B4 C14 -136.1(3) . . . . ?
B9 B3 B4 B5 -100.7(3) . . . . ?
B9 B3 B4 B8 -36.8(3) . . . . ?
B9 B2 B1 C13 97.5(3) . . . . ?
B9 B2 B1 B6 63.4(3) . . . . ?
B9 B2 B1 B10 -37.6(3) . . . . ?
B9 B2 B1 B7 -0.3(3) . . . . ?
B9 B2 B10 B1 137.2(3) . . . . ?
B9 B2 B10 B8 37.1(3) . . . . ?
B9 B2 B10 B7 100.4(3) . . . . ?
B9 B4 B8 B5 -138.2(3) . . . . ?
B9 B4 B8 B10 -37.3(3) . . . . ?
B9 B4 B8 B7 -100.7(3) . . . . ?
B9 B10 B8 B5 100.3(3) . . . . ?
B9 B10 B8 B4 37.4(3) . . . . ?
B9 B10 B8 B7 137.7(3) . . . . ?
B9 B10 B7 B6 62.8(3) . . . . ?
B9 B10 B7 B5 -0.3(4) . . . . ?
B9 B10 B7 B1 100.3(3) . . . . ?
B9 B10 B7 B8 -37.8(3) . . . . ?
B9 B8 B7 B6 -63.5(4) . . . . ?
B9 B8 B7 B5 -100.6(3) . . . . ?
B9 B8 B7 B1 0.3(4) . . . . ?
B9 B8 B7 B10 37.6(3) . . . . ?
B10 B2 B1 C13 135.1(3) . . . . ?
B10 B2 B1 B6 101.0(3) . . . . ?
B10 B2 B1 B7 37.3(3) . . . . ?
B10 B2 B9 B3 -138.1(3) . . . . ?
B10 B2 B9 B4 -100.5(3) . . . . ?
B10 B2 B9 B8 -37.0(3) . . . . ?
B10 B1 B7 B6 138.4(3) . . . . ?
B10 B1 B7 B5 101.0(3) . . . . ?
B10 B1 B7 B8 37.4(3) . . . . ?
B10 B9 B8 B5 -101.1(3) . . . . ?
B10 B9 B8 B4 -138.2(3) . . . . ?
B10 B9 B8 B7 -37.8(3) . . . . ?
B10 B8 B7 B6 -101.1(3) . . . . ?
B10 B8 B7 B5 -138.2(3) . . . . ?
B10 B8 B7 B1 -37.3(3) . . . . ?
B8 B5 B4 C14 136.1(3) . . . . ?
B8 B5 B4 B3 100.5(3) . . . . ?
B8 B5 B4 B9 37.5(3) . . . . ?
B8 B5 B7 B6 -138.4(3) . . . . ?
B8 B5 B7 B1 -100.6(3) . . . . ?
B8 B5 B7 B10 -37.5(3) . . . . ?
B8 B4 B9 B3 139.0(3) . . . . ?
B8 B4 B9 B2 101.3(3) . . . . ?
B8 B4 B9 B10 37.3(3) . . . . ?
B8 B9 B10 B2 138.8(3) . . . . ?
B8 B9 B10 B1 100.8(3) . . . . ?
B8 B9 B10 B7 37.6(3) . . . . ?
B8 B10 B7 B6 100.7(3) . . . . ?
B8 B10 B7 B5 37.5(3) . . . . ?
B8 B10 B7 B1 138.1(3) . . . . ?
C30 C29 C28 C23 175.6(5) . . . . ?
C30 C29 C28 C27 -3.5(8) . . . . ?
C30 C29 C34 C21 -178.7(4) . . . . ?
C30 C29 C34 C33 -3.4(7) . . . . ?
C30 C31 C32 C33 -0.9(9) . . . . ?
B7 B6 B5 C14 135.2(3) . . . . ?
B7 B6 B5 B4 100.7(3) . . . . ?
B7 B6 B5 B8 37.1(3) . . . . ?
B7 B6 B1 C13 -135.4(3) . . . . ?
B7 B6 B1 B2 -102.0(3) . . . . ?
B7 B6 B1 B10 -37.5(3) . . . . ?
B7 B5 B4 C14 98.7(3) . . . . ?
B7 B5 B4 B3 63.0(3) . . . . ?
B7 B5 B4 B9 0.0(3) . . . . ?
B7 B5 B4 B8 -37.5(3) . . . . ?
B7 B5 B8 B4 137.9(3) . . . . ?
B7 B5 B8 B9 100.6(3) . . . . ?
B7 B5 B8 B10 37.5(3) . . . . ?
B7 B1 B10 B2 -138.9(3) . . . . ?
B7 B1 B10 B9 -100.8(3) . . . . ?
B7 B1 B10 B8 -37.3(3) . . . . ?
B7 B10 B8 B5 -37.4(3) . . . . ?
B7 B10 B8 B4 -100.3(3) . . . . ?
B7 B10 B8 B9 -137.7(3) . . . . ?
C32 C33 C34 C29 3.5(8) . . . . ?
C32 C33 C34 C21 178.8(5) . . . . ?
C27 C28 C23 C22 -178.4(5) . . . . ?
C27 C28 C23 C24 -1.0(7) . . . . ?
C25 C24 C23 C22 177.7(5) . . . . ?
C25 C24 C23 C28 0.4(7) . . . . ?
C22A C21A C34A C29A 2(3) . . . . ?
C22A C21A C34A C33A -179(2) . . . . ?
C29A C28A C23A C22A -7(3) . . . . ?
C29A C28A C23A C24A 175.2(18) . . . . ?
C29A C28A C27A C26A -176.0(18) . . . . ?
C29A C30A C31A C32A 3(3) . . . . ?
C21A C18 C17 C16 158.4(7) . . . . ?
C21A C18 C19 C20 -163.8(6) . . . . ?
C21A C22A C23A C28A 6(3) . . . . ?
C21A C22A C23A C24A -175(2) . . . . ?
C28A C29A C34A C21A -2(3) . . . . ?
C28A C29A C34A C33A 179(2) . . . . ?
C28A C29A C30A C31A -179(2) . . . . ?
C28A C27A C26A C25A 1(2) . . . . ?
C24A C25A C26A C27A -1(2) . . . . ?
C34A C29A C28A C23A 5(3) . . . . ?
C34A C29A C28A C27A -179.1(18) . . . . ?
C34A C29A C30A C31A -3(3) . . . . ?
C34A C33A C32A C31A 2(3) . . . . ?
C23A C22A C21A C18 173.4(16) . . . . ?
C23A C22A C21A C34A -4(3) . . . . ?
C23A C28A C27A C26A 1(3) . . . . ?
C23A C24A C25A C26A 0(2) . . . . ?
C30A C29A C28A C23A -179.5(17) . . . . ?
C30A C29A C28A C27A -3(4) . . . . ?
C30A C29A C34A C21A -178.6(15) . . . . ?
C30A C29A C34A C33A 2(3) . . . . ?
C30A C31A C32A C33A -2(3) . . . . ?
C32A C33A C34A C29A -2(3) . . . . ?
C32A C33A C34A C21A 178.8(15) . . . . ?
C27A C28A C23A C22A 176.7(18) . . . . ?
C27A C28A C23A C24A -1(3) . . . . ?
C25A C24A C23A C22A -177.2(18) . . . . ?
C25A C24A C23A C28A 1(3) . . . . ?
C15A C16 C17 C18 0.6(5) . . . . ?
C15A C14 C13 P1 -8.5(3) . . . . ?
C15A C14 C13 B3 106.1(3) . . . . ?
C15A C14 C13 B6 -109.3(3) . . . . ?
C15A C14 C13 B2 145.0(3) . . . . ?
C15A C14 C13 B1 -147.8(3) . . . . ?
C15A C14 B3 C13 -111.3(3) . . . . ?
C15A C14 B3 B2 -147.2(2) . . . . ?
C15A C14 B3 B4 111.1(3) . . . . ?
C15A C14 B3 B9 149.7(3) . . . . ?
C15A C14 B6 C13 111.0(3) . . . . ?
C15A C14 B6 B5 -111.3(3) . . . . ?
C15A C14 B6 B1 147.0(3) . . . . ?
C15A C14 B6 B7 -150.7(3) . . . . ?
C15A C14 B5 B6 109.5(3) . . . . ?
C15A C14 B5 B4 -109.9(3) . . . . ?
C15A C14 B5 B8 -148.5(3) . . . . ?
C15A C14 B5 B7 149.0(3) . . . . ?
C15A C14 B4 B3 -107.9(3) . . . . ?
C15A C14 B4 B5 111.7(3) . . . . ?
C15A C14 B4 B9 -146.3(3) . . . . ?
C15A C14 B4 B8 150.6(3) . . . . ?
C15A C20 C19 C18 1.2(5) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 50 electrons were 
found in a volume of 182Å³ in 1 void per unit cell. 
This is consistent with the presence of 0.5[C7H8] per
Formula Unit which account for 50 electrons per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 1.000 1.000 182.3 50.5 '1 toluene'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
