# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_PtL1
_database_code_depnum_ccdc_archive 'CCDC 1512404'
_audit_update_record             
;
2016-10-27 deposited with the CCDC.
2017-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H54 B10 N P3 Pt S'
_chemical_formula_weight         1169.16

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.7193(13)
_cell_length_b                   18.0109(16)
_cell_length_c                   19.5680(16)
_cell_angle_alpha                90
_cell_angle_beta                 97.773(5)
_cell_angle_gamma                90
_cell_volume                     5140.0(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1952
_cell_measurement_theta_min      2.495
_cell_measurement_theta_max      25.97

_exptl_crystal_description       Needle
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_F_000             2344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    2.905
_shelx_estimated_absorpt_T_min   0.704
_shelx_estimated_absorpt_T_max   0.868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7039
_exptl_absorpt_correction_T_max  0.8684
_exptl_absorpt_process_details   
;
 Sheldrick, G.M. SADABS: Program for absorption correction
 using area detector data. University of Göttingen, Germany, 1996.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker X8 Kappa APEXII'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            86346
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.543
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             9374
_reflns_number_gt                7716
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BRUKER APEX2'
_computing_cell_refinement       'BRUKER APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXT-2014
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0285P)²+6.2676P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9374
_refine_ls_number_parameters     649
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0260
_refine_ls_wR_factor_ref         0.0610
_refine_ls_wR_factor_gt          0.0564
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.13145(2) 0.31483(2) 0.26006(2) 0.00854(5) Uani 1 1 d . . . . .
S1 S 0.01283(6) 0.24470(5) 0.19610(4) 0.01213(18) Uani 1 1 d . . . . .
P1 P -0.16225(6) 0.43506(5) 0.22195(4) 0.01024(18) Uani 1 1 d . . . . .
P2 P 0.22929(6) 0.30570(5) 0.17313(4) 0.01077(19) Uani 1 1 d . . . . .
P3 P 0.21857(6) 0.37625(5) 0.34547(4) 0.01089(19) Uani 1 1 d . . . . .
N1 N -0.08781(19) 0.37761(16) 0.25136(14) 0.0127(6) Uani 1 1 d . . . . .
B3 B 0.0332(3) 0.2922(2) 0.32733(19) 0.0099(8) Uani 1 1 d . . . . .
B4 B -0.0409(3) 0.3338(2) 0.3831(2) 0.0125(9) Uani 1 1 d . . . . .
H4 H -0.0241 0.3897 0.4065 0.015 Uiso 1 1 calc R U . . .
B5 B -0.1560(3) 0.3035(2) 0.3556(2) 0.0151(9) Uani 1 1 d . . . . .
H5 H -0.2168 0.3393 0.3613 0.018 Uiso 1 1 calc R U . . .
B6 B -0.1524(3) 0.2442(2) 0.2827(2) 0.0138(9) Uani 1 1 d . . . . .
H6 H -0.2087 0.2415 0.2381 0.017 Uiso 1 1 calc R U . . .
B7 B 0.0250(3) 0.1935(2) 0.3401(2) 0.0125(8) Uani 1 1 d . . . . .
H7 H 0.0848 0.1564 0.3353 0.015 Uiso 1 1 calc R U . . .
B8 B 0.0245(3) 0.2537(2) 0.4111(2) 0.0149(9) Uani 1 1 d . . . . .
H8 H 0.0836 0.2571 0.4535 0.018 Uiso 1 1 calc R U . . .
B9 B -0.0918(3) 0.2606(2) 0.4277(2) 0.0165(9) Uani 1 1 d . . . . .
H9 H -0.1095 0.2682 0.4811 0.020 Uiso 1 1 calc R U . . .
B10 B -0.1616(3) 0.2057(2) 0.3644(2) 0.0144(9) Uani 1 1 d . . . . .
H10 H -0.2257 0.1775 0.3756 0.017 Uiso 1 1 calc R U . . .
B11 B -0.0883(3) 0.1641(2) 0.3106(2) 0.0184(10) Uani 1 1 d . . . . .
H11 H -0.1037 0.1087 0.2857 0.022 Uiso 1 1 calc R U . . .
B12 B -0.0502(3) 0.1743(2) 0.4003(2) 0.0185(9) Uani 1 1 d . . . . .
H12 H -0.0405 0.1252 0.4358 0.022 Uiso 1 1 calc R U . . .
C1 C -0.0828(2) 0.32236(18) 0.29926(17) 0.0112(7) Uani 1 1 d . . . . .
C2 C -0.0386(2) 0.23677(18) 0.27341(17) 0.0109(7) Uani 1 1 d . . . . .
C3 C -0.1962(2) 0.50420(19) 0.28107(17) 0.0121(7) Uani 1 1 d . . . . .
C4 C -0.1511(2) 0.5719(2) 0.28678(18) 0.0172(8) Uani 1 1 d . . . . .
H4A H -0.1039 0.5816 0.2593 0.021 Uiso 1 1 calc R U . . .
C5 C -0.1744(3) 0.6255(2) 0.33234(18) 0.0206(8) Uani 1 1 d . . . . .
H5A H -0.1427 0.6716 0.3362 0.025 Uiso 1 1 calc R U . . .
C6 C -0.2429(3) 0.6122(2) 0.37179(18) 0.0202(9) Uani 1 1 d . . . . .
H6A H -0.2596 0.6495 0.4021 0.024 Uiso 1 1 calc R U . . .
C7 C -0.2877(3) 0.5446(2) 0.36748(18) 0.0202(9) Uani 1 1 d . . . . .
H7A H -0.3343 0.5351 0.3955 0.024 Uiso 1 1 calc R U . . .
C8 C -0.2647(2) 0.4907(2) 0.32246(18) 0.0165(8) Uani 1 1 d . . . . .
H8A H -0.2956 0.4442 0.3197 0.020 Uiso 1 1 calc R U . . .
C9 C -0.2690(2) 0.40240(19) 0.17410(17) 0.0124(7) Uani 1 1 d . . . . .
C10 C -0.3502(2) 0.4431(2) 0.16901(18) 0.0185(8) Uani 1 1 d . . . . .
H10A H -0.3532 0.4869 0.1957 0.022 Uiso 1 1 calc R U . . .
C11 C -0.4266(3) 0.4196(2) 0.12499(19) 0.0228(9) Uani 1 1 d . . . . .
H11A H -0.4821 0.4470 0.1220 0.027 Uiso 1 1 calc R U . . .
C12 C -0.4222(3) 0.3566(2) 0.08560(18) 0.0217(9) Uani 1 1 d . . . . .
H12A H -0.4746 0.3408 0.0554 0.026 Uiso 1 1 calc R U . . .
C13 C -0.3422(3) 0.3167(2) 0.08993(18) 0.0207(8) Uani 1 1 d . . . . .
H13 H -0.3394 0.2735 0.0625 0.025 Uiso 1 1 calc R U . . .
C14 C -0.2656(3) 0.3391(2) 0.13398(17) 0.0153(8) Uani 1 1 d . . . . .
H14 H -0.2105 0.3112 0.1368 0.018 Uiso 1 1 calc R U . . .
C15 C -0.1094(2) 0.48532(19) 0.15800(17) 0.0124(7) Uani 1 1 d . . . . .
C16 C -0.1587(2) 0.53927(19) 0.11793(17) 0.0153(8) Uani 1 1 d . . . . .
H16 H -0.2207 0.5489 0.1237 0.018 Uiso 1 1 calc R U . . .
C17 C -0.1181(3) 0.5790(2) 0.06964(18) 0.0181(8) Uani 1 1 d . . . . .
H17 H -0.1516 0.6165 0.0429 0.022 Uiso 1 1 calc R U . . .
C18 C -0.0285(2) 0.5639(2) 0.06048(17) 0.0171(8) Uani 1 1 d . . . . .
H18 H -0.0005 0.5911 0.0274 0.020 Uiso 1 1 calc R U . . .
C19 C 0.0207(3) 0.5094(2) 0.09917(18) 0.0174(8) Uani 1 1 d . . . . .
H19 H 0.0819 0.4989 0.0920 0.021 Uiso 1 1 calc R U . . .
C20 C -0.0189(2) 0.47011(19) 0.14843(17) 0.0130(8) Uani 1 1 d . . . . .
H20 H 0.0152 0.4331 0.1754 0.016 Uiso 1 1 calc R U . . .
C21 C 0.1881(2) 0.24882(19) 0.09791(17) 0.0131(8) Uani 1 1 d . . . . .
C22 C 0.1153(2) 0.2752(2) 0.05181(18) 0.0169(8) Uani 1 1 d . . . . .
H22 H 0.0843 0.3192 0.0622 0.020 Uiso 1 1 calc R U . . .
C23 C 0.0875(3) 0.2378(2) -0.00924(18) 0.0191(8) Uani 1 1 d . . . . .
H23 H 0.0392 0.2573 -0.0413 0.023 Uiso 1 1 calc R U . . .
C24 C 0.1300(3) 0.1722(2) -0.0238(2) 0.0270(10) Uani 1 1 d . . . . .
H24 H 0.1105 0.1464 -0.0655 0.032 Uiso 1 1 calc R U . . .
C25 C 0.1999(3) 0.1447(2) 0.0222(2) 0.0315(10) Uani 1 1 d . . . . .
H25 H 0.2279 0.0990 0.0128 0.038 Uiso 1 1 calc R U . . .
C26 C 0.2305(3) 0.1830(2) 0.08273(19) 0.0217(8) Uani 1 1 d . . . . .
H26 H 0.2805 0.1641 0.1137 0.026 Uiso 1 1 calc R U . . .
C27 C 0.2664(2) 0.38849(19) 0.13051(17) 0.0111(7) Uani 1 1 d . . . . .
C28 C 0.3078(2) 0.3848(2) 0.07026(18) 0.0161(8) Uani 1 1 d . . . . .
H28 H 0.3155 0.3381 0.0493 0.019 Uiso 1 1 calc R U . . .
C29 C 0.3377(2) 0.4491(2) 0.04098(18) 0.0180(8) Uani 1 1 d . . . . .
H29 H 0.3650 0.4461 -0.0002 0.022 Uiso 1 1 calc R U . . .
C30 C 0.3280(2) 0.5168(2) 0.07137(19) 0.0195(8) Uani 1 1 d . . . . .
H30 H 0.3498 0.5605 0.0518 0.023 Uiso 1 1 calc R U . . .
C31 C 0.2864(3) 0.5214(2) 0.13038(19) 0.0193(8) Uani 1 1 d . . . . .
H31 H 0.2792 0.5685 0.1510 0.023 Uiso 1 1 calc R U . . .
C32 C 0.2550(2) 0.4580(2) 0.15978(18) 0.0156(8) Uani 1 1 d . . . . .
H32 H 0.2257 0.4618 0.2000 0.019 Uiso 1 1 calc R U . . .
C33 C 0.3351(2) 0.2593(2) 0.20914(17) 0.0154(8) Uani 1 1 d . . . . .
C34 C 0.4218(2) 0.2815(2) 0.19669(18) 0.0193(8) Uani 1 1 d . . . . .
H34 H 0.4277 0.3184 0.1629 0.023 Uiso 1 1 calc R U . . .
C35 C 0.4999(3) 0.2501(2) 0.23335(19) 0.0264(10) Uani 1 1 d . . . . .
H35 H 0.5589 0.2656 0.2244 0.032 Uiso 1 1 calc R U . . .
C36 C 0.4922(3) 0.1967(2) 0.2824(2) 0.0320(11) Uani 1 1 d . . . . .
H36 H 0.5456 0.1773 0.3091 0.038 Uiso 1 1 calc R U . . .
C37 C 0.4068(3) 0.1715(2) 0.2927(2) 0.0303(11) Uani 1 1 d . . . . .
H37 H 0.4015 0.1325 0.3246 0.036 Uiso 1 1 calc R U . . .
C38 C 0.3282(3) 0.2028(2) 0.25674(19) 0.0209(9) Uani 1 1 d . . . . .
H38 H 0.2696 0.1856 0.2647 0.025 Uiso 1 1 calc R U . . .
C39 C 0.3177(2) 0.43237(19) 0.32850(17) 0.0135(7) Uani 1 1 d . . . . .
C40 C 0.3986(2) 0.3959(2) 0.31846(18) 0.0184(8) Uani 1 1 d . . . . .
H40 H 0.4019 0.3433 0.3217 0.022 Uiso 1 1 calc R U . . .
C41 C 0.4739(3) 0.4358(2) 0.30382(19) 0.0256(9) Uani 1 1 d . . . . .
H41 H 0.5282 0.4102 0.2965 0.031 Uiso 1 1 calc R U . . .
C42 C 0.4711(3) 0.5114(2) 0.2997(2) 0.0305(10) Uani 1 1 d . . . . .
H42 H 0.5227 0.5383 0.2888 0.037 Uiso 1 1 calc R U . . .
C43 C 0.3929(3) 0.5486(2) 0.3115(2) 0.0275(10) Uani 1 1 d . . . . .
H43 H 0.3917 0.6013 0.3102 0.033 Uiso 1 1 calc R U . . .
C44 C 0.3160(3) 0.5098(2) 0.32531(19) 0.0199(8) Uani 1 1 d . . . . .
H44 H 0.2621 0.5360 0.3326 0.024 Uiso 1 1 calc R U . . .
C45 C 0.2762(2) 0.3180(2) 0.41450(17) 0.0136(7) Uani 1 1 d . . . . .
C46 C 0.3394(2) 0.3488(2) 0.46644(17) 0.0166(8) Uani 1 1 d . . . . .
H46 H 0.3513 0.4007 0.4663 0.020 Uiso 1 1 calc R U . . .
C47 C 0.3844(2) 0.3053(2) 0.51771(18) 0.0212(9) Uani 1 1 d . . . . .
H47 H 0.4261 0.3273 0.5533 0.025 Uiso 1 1 calc R U . . .
C48 C 0.3694(3) 0.2290(2) 0.51783(18) 0.0215(9) Uani 1 1 d . . . . .
H48 H 0.4009 0.1988 0.5532 0.026 Uiso 1 1 calc R U . . .
C49 C 0.3079(3) 0.1975(2) 0.46583(19) 0.0191(8) Uani 1 1 d . . . . .
H49 H 0.2980 0.1454 0.4653 0.023 Uiso 1 1 calc R U . . .
C50 C 0.2611(2) 0.2413(2) 0.41491(18) 0.0158(8) Uani 1 1 d . . . . .
H50 H 0.2184 0.2193 0.3800 0.019 Uiso 1 1 calc R U . . .
C51 C 0.1536(2) 0.44503(19) 0.38688(17) 0.0130(7) Uani 1 1 d . . . . .
C52 C 0.1568(2) 0.4511(2) 0.45814(17) 0.0150(8) Uani 1 1 d . . . . .
H52 H 0.1895 0.4153 0.4874 0.018 Uiso 1 1 calc R U . . .
C53 C 0.1126(3) 0.5092(2) 0.48662(19) 0.0195(8) Uani 1 1 d . . . . .
H53 H 0.1139 0.5123 0.5352 0.023 Uiso 1 1 calc R U . . .
C54 C 0.0667(2) 0.5626(2) 0.44438(19) 0.0203(8) Uani 1 1 d . . . . .
H54 H 0.0384 0.6033 0.4640 0.024 Uiso 1 1 calc R U . . .
C55 C 0.0622(2) 0.5566(2) 0.37394(19) 0.0184(8) Uani 1 1 d . . . . .
H55 H 0.0308 0.5933 0.3449 0.022 Uiso 1 1 calc R U . . .
C56 C 0.1033(2) 0.4971(2) 0.34513(18) 0.0156(8) Uani 1 1 d . . . . .
H56 H 0.0970 0.4919 0.2964 0.019 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
Pt1 B3 2.122(4) . ?
Pt1 P3 2.2542(9) . ?
Pt1 S1 2.3705(9) . ?
Pt1 P2 2.3786(8) . ?
S1 C2 1.787(3) . ?
P1 N1 1.559(3) . ?
P1 C15 1.804(3) . ?
P1 C9 1.815(4) . ?
P1 C3 1.815(3) . ?
P2 C33 1.824(4) . ?
P2 C27 1.828(3) . ?
P2 C21 1.828(3) . ?
P3 C51 1.821(3) . ?
P3 C45 1.826(4) . ?
P3 C39 1.842(3) . ?
N1 C1 1.362(4) . ?
B3 C2 1.710(5) . ?
B3 B8 1.800(5) . ?
B3 B7 1.800(5) . ?
B3 C1 1.806(5) . ?
B3 B4 1.806(5) . ?
B4 C1 1.685(5) . ?
B4 B8 1.779(6) . ?
B4 B5 1.793(6) . ?
B4 B9 1.800(5) . ?
B5 C1 1.678(5) . ?
B5 B9 1.766(6) . ?
B5 B10 1.772(5) . ?
B5 B6 1.790(6) . ?
B6 C2 1.713(5) . ?
B6 C1 1.745(5) . ?
B6 B10 1.766(5) . ?
B6 B11 1.769(6) . ?
B7 C2 1.690(5) . ?
B7 B12 1.757(5) . ?
B7 B8 1.761(6) . ?
B7 B11 1.771(6) . ?
B8 B9 1.790(6) . ?
B8 B12 1.799(6) . ?
B9 B12 1.780(6) . ?
B9 B10 1.794(6) . ?
B10 B11 1.772(6) . ?
B10 B12 1.786(6) . ?
B11 C2 1.710(5) . ?
B11 B12 1.779(6) . ?
C1 C2 1.773(5) . ?
C3 C4 1.385(5) . ?
C3 C8 1.397(5) . ?
C4 C5 1.388(5) . ?
C5 C6 1.372(5) . ?
C6 C7 1.383(5) . ?
C7 C8 1.383(5) . ?
C9 C14 1.388(5) . ?
C9 C10 1.395(5) . ?
C10 C11 1.387(5) . ?
C11 C12 1.378(5) . ?
C12 C13 1.373(5) . ?
C13 C14 1.384(5) . ?
C15 C16 1.390(5) . ?
C15 C20 1.397(5) . ?
C16 C17 1.384(5) . ?
C17 C18 1.383(5) . ?
C18 C19 1.382(5) . ?
C19 C20 1.387(5) . ?
C21 C22 1.388(5) . ?
C21 C26 1.391(5) . ?
C22 C23 1.384(5) . ?
C23 C24 1.384(5) . ?
C24 C25 1.365(6) . ?
C25 C26 1.392(5) . ?
C27 C32 1.396(5) . ?
C27 C28 1.400(5) . ?
C28 C29 1.389(5) . ?
C29 C30 1.373(5) . ?
C30 C31 1.381(5) . ?
C31 C32 1.386(5) . ?
C33 C34 1.389(5) . ?
C33 C38 1.392(5) . ?
C34 C35 1.391(5) . ?
C35 C36 1.374(6) . ?
C36 C37 1.376(6) . ?
C37 C38 1.389(6) . ?
C39 C44 1.396(5) . ?
C39 C40 1.397(5) . ?
C40 C41 1.383(5) . ?
C41 C42 1.365(6) . ?
C42 C43 1.377(6) . ?
C43 C44 1.388(5) . ?
C45 C46 1.397(5) . ?
C45 C50 1.399(5) . ?
C46 C47 1.372(5) . ?
C47 C48 1.392(6) . ?
C48 C49 1.388(5) . ?
C49 C50 1.380(5) . ?
C51 C56 1.389(5) . ?
C51 C52 1.393(5) . ?
C52 C53 1.388(5) . ?
C53 C54 1.383(5) . ?
C54 C55 1.375(5) . ?
C55 C56 1.387(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B3 Pt1 P3 90.08(11) . . ?
B3 Pt1 S1 73.15(11) . . ?
P3 Pt1 S1 163.22(3) . . ?
B3 Pt1 P2 163.62(11) . . ?
P3 Pt1 P2 103.03(3) . . ?
S1 Pt1 P2 93.41(3) . . ?
C2 S1 Pt1 87.81(11) . . ?
N1 P1 C15 103.99(15) . . ?
N1 P1 C9 119.44(16) . . ?
C15 P1 C9 103.24(15) . . ?
N1 P1 C3 117.40(16) . . ?
C15 P1 C3 106.23(16) . . ?
C9 P1 C3 104.91(16) . . ?
C33 P2 C27 104.96(16) . . ?
C33 P2 C21 103.12(16) . . ?
C27 P2 C21 100.18(15) . . ?
C33 P2 Pt1 108.88(11) . . ?
C27 P2 Pt1 121.14(11) . . ?
C21 P2 Pt1 116.59(11) . . ?
C51 P3 C45 106.31(15) . . ?
C51 P3 C39 100.57(16) . . ?
C45 P3 C39 98.54(16) . . ?
C51 P3 Pt1 112.56(11) . . ?
C45 P3 Pt1 115.29(12) . . ?
C39 P3 Pt1 121.39(11) . . ?
C1 N1 P1 135.1(2) . . ?
C2 B3 B8 102.8(3) . . ?
C2 B3 B7 57.5(2) . . ?
B8 B3 B7 58.6(2) . . ?
C2 B3 C1 60.5(2) . . ?
B8 B3 C1 102.2(3) . . ?
B7 B3 C1 105.1(3) . . ?
C2 B3 B4 103.9(3) . . ?
B8 B3 B4 59.1(2) . . ?
B7 B3 B4 105.5(3) . . ?
C1 B3 B4 55.6(2) . . ?
C2 B3 Pt1 98.4(2) . . ?
B8 B3 Pt1 141.0(3) . . ?
B7 B3 Pt1 109.9(2) . . ?
C1 B3 Pt1 116.7(2) . . ?
B4 B3 Pt1 144.3(2) . . ?
C1 B4 B8 108.2(3) . . ?
C1 B4 B5 57.6(2) . . ?
B8 B4 B5 107.2(3) . . ?
C1 B4 B9 105.1(3) . . ?
B8 B4 B9 60.0(2) . . ?
B5 B4 B9 58.9(2) . . ?
C1 B4 B3 62.2(2) . . ?
B8 B4 B3 60.3(2) . . ?
B5 B4 B3 108.5(3) . . ?
B9 B4 B3 108.3(3) . . ?
C1 B5 B9 107.0(3) . . ?
C1 B5 B10 107.9(3) . . ?
B9 B5 B10 60.9(2) . . ?
C1 B5 B6 60.3(2) . . ?
B9 B5 B6 107.8(3) . . ?
B10 B5 B6 59.4(2) . . ?
C1 B5 B4 58.0(2) . . ?
B9 B5 B4 60.8(2) . . ?
B10 B5 B4 109.1(3) . . ?
B6 B5 B4 106.9(3) . . ?
C2 B6 C1 61.7(2) . . ?
C2 B6 B10 105.1(3) . . ?
C1 B6 B10 105.2(3) . . ?
C2 B6 B11 58.8(2) . . ?
C1 B6 B11 109.0(3) . . ?
B10 B6 B11 60.2(2) . . ?
C2 B6 B5 105.4(3) . . ?
C1 B6 B5 56.7(2) . . ?
B10 B6 B5 59.8(2) . . ?
B11 B6 B5 108.2(3) . . ?
C2 B7 B12 106.0(3) . . ?
C2 B7 B8 105.3(3) . . ?
B12 B7 B8 61.5(2) . . ?
C2 B7 B11 59.1(2) . . ?
B12 B7 B11 60.6(2) . . ?
B8 B7 B11 109.7(3) . . ?
C2 B7 B3 58.6(2) . . ?
B12 B7 B3 110.4(3) . . ?
B8 B7 B3 60.7(2) . . ?
B11 B7 B3 109.2(3) . . ?
B7 B8 B4 108.4(3) . . ?
B7 B8 B9 107.0(3) . . ?
B4 B8 B9 60.6(2) . . ?
B7 B8 B12 59.1(2) . . ?
B4 B8 B12 108.2(3) . . ?
B9 B8 B12 59.5(2) . . ?
B7 B8 B3 60.7(2) . . ?
B4 B8 B3 60.6(2) . . ?
B9 B8 B3 109.1(3) . . ?
B12 B8 B3 108.6(3) . . ?
B5 B9 B12 108.1(3) . . ?
B5 B9 B8 107.9(3) . . ?
B12 B9 B8 60.5(2) . . ?
B5 B9 B10 59.7(2) . . ?
B12 B9 B10 60.0(2) . . ?
B8 B9 B10 108.0(3) . . ?
B5 B9 B4 60.4(2) . . ?
B12 B9 B4 108.1(3) . . ?
B8 B9 B4 59.4(2) . . ?
B10 B9 B4 107.8(3) . . ?
B6 B10 B5 60.8(2) . . ?
B6 B10 B11 60.0(2) . . ?
B5 B10 B11 108.8(3) . . ?
B6 B10 B12 107.6(3) . . ?
B5 B10 B12 107.5(3) . . ?
B11 B10 B12 60.0(2) . . ?
B6 B10 B9 107.6(3) . . ?
B5 B10 B9 59.4(2) . . ?
B11 B10 B9 107.8(3) . . ?
B12 B10 B9 59.6(2) . . ?
C2 B11 B6 59.0(2) . . ?
C2 B11 B7 58.1(2) . . ?
B6 B11 B7 107.2(3) . . ?
C2 B11 B10 105.0(3) . . ?
B6 B11 B10 59.8(2) . . ?
B7 B11 B10 107.5(3) . . ?
C2 B11 B12 104.2(3) . . ?
B6 B11 B12 107.8(3) . . ?
B7 B11 B12 59.3(2) . . ?
B10 B11 B12 60.4(2) . . ?
B7 B12 B11 60.1(2) . . ?
B7 B12 B9 107.6(3) . . ?
B11 B12 B9 108.1(3) . . ?
B7 B12 B10 107.5(3) . . ?
B11 B12 B10 59.6(2) . . ?
B9 B12 B10 60.4(2) . . ?
B7 B12 B8 59.4(2) . . ?
B11 B12 B8 107.6(3) . . ?
B9 B12 B8 60.0(2) . . ?
B10 B12 B8 107.9(3) . . ?
N1 C1 B5 128.4(3) . . ?
N1 C1 B4 124.0(3) . . ?
B5 C1 B4 64.4(2) . . ?
N1 C1 B6 119.1(3) . . ?
B5 C1 B6 63.0(2) . . ?
B4 C1 B6 114.1(3) . . ?
N1 C1 C2 115.3(3) . . ?
B5 C1 C2 107.7(2) . . ?
B4 C1 C2 106.4(2) . . ?
B6 C1 C2 58.3(2) . . ?
N1 C1 B3 113.0(3) . . ?
B5 C1 B3 113.8(3) . . ?
B4 C1 B3 62.2(2) . . ?
B6 C1 B3 108.7(3) . . ?
C2 C1 B3 57.08(19) . . ?
B7 C2 B11 62.8(2) . . ?
B7 C2 B3 63.9(2) . . ?
B11 C2 B3 116.7(3) . . ?
B7 C2 B6 113.7(3) . . ?
B11 C2 B6 62.2(2) . . ?
B3 C2 B6 114.9(3) . . ?
B7 C2 C1 111.5(2) . . ?
B11 C2 C1 110.5(2) . . ?
B3 C2 C1 62.4(2) . . ?
B6 C2 C1 60.0(2) . . ?
B7 C2 S1 115.9(2) . . ?
B11 C2 S1 132.6(2) . . ?
B3 C2 S1 100.3(2) . . ?
B6 C2 S1 128.0(2) . . ?
C1 C2 S1 112.7(2) . . ?
C4 C3 C8 118.8(3) . . ?
C4 C3 P1 119.0(3) . . ?
C8 C3 P1 122.2(3) . . ?
C3 C4 C5 120.4(3) . . ?
C6 C5 C4 120.3(4) . . ?
C5 C6 C7 120.0(3) . . ?
C6 C7 C8 120.1(3) . . ?
C7 C8 C3 120.3(3) . . ?
C14 C9 C10 119.2(3) . . ?
C14 C9 P1 117.6(3) . . ?
C10 C9 P1 122.7(3) . . ?
C11 C10 C9 119.9(3) . . ?
C12 C11 C10 120.2(4) . . ?
C13 C12 C11 120.1(4) . . ?
C12 C13 C14 120.4(4) . . ?
C13 C14 C9 120.2(3) . . ?
C16 C15 C20 119.7(3) . . ?
C16 C15 P1 120.1(3) . . ?
C20 C15 P1 120.2(3) . . ?
C17 C16 C15 120.4(3) . . ?
C18 C17 C16 119.6(3) . . ?
C19 C18 C17 120.5(3) . . ?
C18 C19 C20 120.3(3) . . ?
C19 C20 C15 119.4(3) . . ?
C22 C21 C26 118.8(3) . . ?
C22 C21 P2 118.3(3) . . ?
C26 C21 P2 122.7(3) . . ?
C23 C22 C21 120.4(3) . . ?
C22 C23 C24 120.3(4) . . ?
C25 C24 C23 119.7(4) . . ?
C24 C25 C26 120.6(4) . . ?
C21 C26 C25 120.1(4) . . ?
C32 C27 C28 118.6(3) . . ?
C32 C27 P2 119.0(2) . . ?
C28 C27 P2 122.4(3) . . ?
C29 C28 C27 120.4(3) . . ?
C30 C29 C28 120.3(3) . . ?
C29 C30 C31 120.0(3) . . ?
C30 C31 C32 120.5(3) . . ?
C31 C32 C27 120.3(3) . . ?
C34 C33 C38 118.7(3) . . ?
C34 C33 P2 123.8(3) . . ?
C38 C33 P2 117.3(3) . . ?
C33 C34 C35 120.5(4) . . ?
C36 C35 C34 120.3(4) . . ?
C35 C36 C37 119.8(4) . . ?
C36 C37 C38 120.4(4) . . ?
C37 C38 C33 120.3(4) . . ?
C44 C39 C40 118.3(3) . . ?
C44 C39 P3 123.1(3) . . ?
C40 C39 P3 118.6(3) . . ?
C41 C40 C39 120.4(4) . . ?
C42 C41 C40 120.8(4) . . ?
C41 C42 C43 119.7(4) . . ?
C42 C43 C44 120.6(4) . . ?
C43 C44 C39 120.1(4) . . ?
C46 C45 C50 118.6(3) . . ?
C46 C45 P3 120.5(3) . . ?
C50 C45 P3 120.9(3) . . ?
C47 C46 C45 120.9(4) . . ?
C46 C47 C48 120.3(4) . . ?
C49 C48 C47 119.4(4) . . ?
C50 C49 C48 120.5(3) . . ?
C49 C50 C45 120.3(3) . . ?
C56 C51 C52 118.6(3) . . ?
C56 C51 P3 117.9(3) . . ?
C52 C51 P3 123.4(3) . . ?
C53 C52 C51 120.5(3) . . ?
C54 C53 C52 120.1(3) . . ?
C55 C54 C53 119.8(3) . . ?
C54 C55 C56 120.3(3) . . ?
C55 C56 C51 120.6(3) . . ?

_refine_diff_density_max         1.064
_refine_diff_density_min         -0.966
_refine_diff_density_rms         0.098

####################################################################### 
# 
# 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_PdL1
_database_code_depnum_ccdc_archive 'CCDC 1512400'
_audit_update_record             
;
2016-10-27 deposited with the CCDC.
2017-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C59 H67 B20 Cl2 N2 P3 Pd S2'
_chemical_formula_weight         1354.67

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3514(8)
_cell_length_b                   14.7100(9)
_cell_length_c                   20.6311(13)
_cell_angle_alpha                71.407(2)
_cell_angle_beta                 87.315(3)
_cell_angle_gamma                67.325(2)
_cell_volume                     3265.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1996
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      26.725

_exptl_crystal_description       Needle
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_F_000             1384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.545
_shelx_estimated_absorpt_T_min   0.832
_shelx_estimated_absorpt_T_max   0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8140
_exptl_absorpt_correction_T_max  0.8748
_exptl_absorpt_process_details   
;
 Sheldrick, G.M. SADABS: Program for absorption correction
 using area detector data. University of Göttingen, Germany, 1996.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker X8 Kappa APEXII'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            66475
_diffrn_reflns_av_unetI/netI     0.0689
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.587
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16189
_reflns_number_gt                11933
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BRUKER APEX2'
_computing_cell_refinement       'BRUKER APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXT-2014
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0308P)²+0.9965P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16189
_refine_ls_number_parameters     805
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.0806
_refine_ls_wR_factor_gt          0.0726
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.74309(2) 0.09351(2) 0.17996(2) 0.00923(5) Uani 1 1 d . . . . .
S1 S 0.66806(5) 0.26281(4) 0.10521(3) 0.01263(12) Uani 1 1 d . . . . .
S2 S 0.79698(5) -0.06746(4) 0.26462(3) 0.01304(12) Uani 1 1 d . . . . .
P1 P 0.52943(5) 0.34501(4) 0.26916(3) 0.01090(12) Uani 1 1 d . . . . .
P2 P 0.86310(5) -0.22716(4) 0.46609(3) 0.01208(13) Uani 1 1 d . . . . .
P3 P 0.64320(5) 0.04938(4) 0.11639(3) 0.00988(12) Uani 1 1 d . . . . .
N1 N 0.66255(16) 0.28346(13) 0.26006(9) 0.0127(4) Uani 1 1 d . . . . .
N2 N 0.91574(16) -0.24358(13) 0.39873(10) 0.0144(4) Uani 1 1 d . . . . .
B3 B 0.8561(2) 0.20410(18) 0.20738(14) 0.0137(6) Uani 1 1 d . . . . .
B4 B 0.8857(2) 0.26066(18) 0.26544(14) 0.0142(6) Uani 1 1 d . . . . .
H4 H 0.9055 0.2195 0.3221 0.017 Uiso 1 1 calc R U . . .
B5 B 0.8011(2) 0.39820(19) 0.22802(14) 0.0152(6) Uani 1 1 d . . . . .
H5 H 0.7630 0.4515 0.2591 0.018 Uiso 1 1 calc R U . . .
B6 B 0.7262(2) 0.41386(18) 0.15055(13) 0.0131(5) Uani 1 1 d . . . . .
H6 H 0.6351 0.4740 0.1317 0.016 Uiso 1 1 calc R U . . .
B7 B 0.9187(2) 0.24219(19) 0.12856(14) 0.0162(6) Uani 1 1 d . . . . .
H7 H 0.9586 0.1900 0.0970 0.019 Uiso 1 1 calc R U . . .
B8 B 0.9908(2) 0.2205(2) 0.20743(15) 0.0175(6) Uani 1 1 d . . . . .
H8 H 1.0776 0.1536 0.2271 0.021 Uiso 1 1 calc R U . . .
B9 B 0.9552(2) 0.34456(19) 0.21848(15) 0.0165(6) Uani 1 1 d . . . . .
H9 H 1.0196 0.3610 0.2446 0.020 Uiso 1 1 calc R U . . .
B10 B 0.8545(2) 0.44151(19) 0.14744(14) 0.0154(6) Uani 1 1 d . . . . .
H10 H 0.8504 0.5231 0.1266 0.018 Uiso 1 1 calc R U . . .
B11 B 0.8338(2) 0.37805(19) 0.09185(14) 0.0155(6) Uani 1 1 d . . . . .
H11 H 0.8161 0.4178 0.0350 0.019 Uiso 1 1 calc R U . . .
B12 B 0.9749(2) 0.3332(2) 0.13521(15) 0.0194(6) Uani 1 1 d . . . . .
H12 H 1.0518 0.3426 0.1072 0.023 Uiso 1 1 calc R U . . .
B103 B 1.0020(2) -0.26282(18) 0.28452(13) 0.0137(5) Uani 1 1 d . . . . .
H103 H 0.9412 -0.2986 0.2755 0.016 Uiso 1 1 calc R U . . .
B104 B 1.1216(2) -0.33118(19) 0.34900(14) 0.0147(6) Uani 1 1 d . . . . .
H104 H 1.1432 -0.4139 0.3820 0.018 Uiso 1 1 calc R U . . .
B105 B 1.1366(2) -0.23654(19) 0.38103(15) 0.0159(6) Uani 1 1 d . . . . .
H105 H 1.1682 -0.2554 0.4356 0.019 Uiso 1 1 calc R U . . .
B106 B 1.0262(2) -0.11355(19) 0.33456(14) 0.0133(5) Uani 1 1 d . . . . .
H106 H 0.9821 -0.0515 0.3585 0.016 Uiso 1 1 calc R U . . .
B107 B 1.0400(2) -0.17574(19) 0.21577(14) 0.0151(6) Uani 1 1 d . . . . .
H107 H 1.0076 -0.1561 0.1613 0.018 Uiso 1 1 calc R U . . .
B108 B 1.1487(2) -0.29978(19) 0.26166(14) 0.0160(6) Uani 1 1 d . . . . .
H108 H 1.1884 -0.3621 0.2374 0.019 Uiso 1 1 calc R U . . .
B109 B 1.2327(2) -0.28232(19) 0.32081(14) 0.0175(6) Uani 1 1 d . . . . .
H109 H 1.3285 -0.3324 0.3356 0.021 Uiso 1 1 calc R U . . .
B110 B 1.1732(2) -0.14722(19) 0.31244(15) 0.0165(6) Uani 1 1 d . . . . .
H110 H 1.2293 -0.1077 0.3221 0.020 Uiso 1 1 calc R U . . .
B111 B 1.0552(2) -0.08182(19) 0.24667(14) 0.0139(6) Uani 1 1 d . . . . .
H111 H 1.0331 0.0006 0.2128 0.017 Uiso 1 1 calc R U . . .
B112 B 1.1825(2) -0.18695(18) 0.23851(14) 0.0160(6) Uani 1 1 d . . . . .
H112 H 1.2454 -0.1744 0.1991 0.019 Uiso 1 1 calc R U . . .
C1 C 0.74861(19) 0.30918(16) 0.22728(11) 0.0124(5) Uani 1 1 d . . . . .
C2 C 0.77205(19) 0.29638(16) 0.13627(11) 0.0126(5) Uani 1 1 d . . . . .
C3 C 0.46000(19) 0.25351(16) 0.28189(11) 0.0111(5) Uani 1 1 d . . . . .
C4 C 0.5320(2) 0.14726(16) 0.30690(11) 0.0144(5) Uani 1 1 d . . . . .
H4A H 0.6149 0.1255 0.3134 0.017 Uiso 1 1 calc R U . . .
C5 C 0.4824(2) 0.07393(17) 0.32223(12) 0.0186(5) Uani 1 1 d . . . . .
H5A H 0.5312 0.0018 0.3394 0.022 Uiso 1 1 calc R U . . .
C6 C 0.3613(2) 0.10581(18) 0.31252(13) 0.0213(6) Uani 1 1 d . . . . .
H6A H 0.3273 0.0554 0.3235 0.026 Uiso 1 1 calc R U . . .
C7 C 0.2896(2) 0.21114(18) 0.28678(13) 0.0197(5) Uani 1 1 d . . . . .
H7A H 0.2068 0.2326 0.2795 0.024 Uiso 1 1 calc R U . . .
C8 C 0.3389(2) 0.28527(17) 0.27161(12) 0.0166(5) Uani 1 1 d . . . . .
H8A H 0.2899 0.3574 0.2543 0.020 Uiso 1 1 calc R U . . .
C9 C 0.5155(2) 0.37659(16) 0.34739(11) 0.0141(5) Uani 1 1 d . . . . .
C10 C 0.4064(2) 0.41128(16) 0.37338(12) 0.0180(5) Uani 1 1 d . . . . .
H10A H 0.3369 0.4258 0.3471 0.022 Uiso 1 1 calc R U . . .
C11 C 0.3982(2) 0.42470(17) 0.43700(13) 0.0252(6) Uani 1 1 d . . . . .
H11A H 0.3236 0.4479 0.4546 0.030 Uiso 1 1 calc R U . . .
C12 C 0.4993(3) 0.40419(18) 0.47502(13) 0.0270(6) Uani 1 1 d . . . . .
H12A H 0.4941 0.4114 0.5194 0.032 Uiso 1 1 calc R U . . .
C13 C 0.6076(3) 0.37342(18) 0.44905(13) 0.0263(6) Uani 1 1 d . . . . .
H13 H 0.6761 0.3627 0.4745 0.032 Uiso 1 1 calc R U . . .
C14 C 0.6164(2) 0.35818(17) 0.38557(12) 0.0190(5) Uani 1 1 d . . . . .
H14 H 0.6912 0.3352 0.3682 0.023 Uiso 1 1 calc R U . . .
C15 C 0.44954(18) 0.46228(16) 0.20058(11) 0.0106(5) Uani 1 1 d . . . . .
C16 C 0.42169(18) 0.45459(16) 0.13861(12) 0.0135(5) Uani 1 1 d . . . . .
H16 H 0.4266 0.3897 0.1363 0.016 Uiso 1 1 calc R U . . .
C17 C 0.38656(19) 0.54214(17) 0.08000(12) 0.0161(5) Uani 1 1 d . . . . .
H17 H 0.3684 0.5369 0.0374 0.019 Uiso 1 1 calc R U . . .
C18 C 0.3780(2) 0.63706(17) 0.08382(12) 0.0173(5) Uani 1 1 d . . . . .
H18 H 0.3550 0.6966 0.0436 0.021 Uiso 1 1 calc R U . . .
C19 C 0.4027(2) 0.64563(17) 0.14566(12) 0.0175(5) Uani 1 1 d . . . . .
H19 H 0.3945 0.7113 0.1481 0.021 Uiso 1 1 calc R U . . .
C20 C 0.43927(19) 0.55864(16) 0.20424(12) 0.0143(5) Uani 1 1 d . . . . .
H20 H 0.4573 0.5644 0.2467 0.017 Uiso 1 1 calc R U . . .
C21 C 1.00201(19) -0.23009(15) 0.35897(11) 0.0119(5) Uani 1 1 d . . . . .
C22 C 0.95281(19) -0.13227(15) 0.27472(11) 0.0112(5) Uani 1 1 d . . . . .
C23 C 0.7091(2) -0.20482(16) 0.45792(12) 0.0142(5) Uani 1 1 d . . . . .
C24 C 0.6674(2) -0.22880(16) 0.40672(12) 0.0171(5) Uani 1 1 d . . . . .
H24 H 0.7200 -0.2585 0.3770 0.021 Uiso 1 1 calc R U . . .
C25 C 0.5488(2) -0.20929(17) 0.39911(13) 0.0202(5) Uani 1 1 d . . . . .
H25 H 0.5204 -0.2266 0.3646 0.024 Uiso 1 1 calc R U . . .
C26 C 0.4715(2) -0.16460(17) 0.44171(13) 0.0214(6) Uani 1 1 d . . . . .
H26 H 0.3902 -0.1509 0.4361 0.026 Uiso 1 1 calc R U . . .
C27 C 0.5120(2) -0.13994(17) 0.49221(13) 0.0215(6) Uani 1 1 d . . . . .
H27 H 0.4589 -0.1095 0.5214 0.026 Uiso 1 1 calc R U . . .
C28 C 0.6304(2) -0.15970(17) 0.50033(12) 0.0188(5) Uani 1 1 d . . . . .
H28 H 0.6583 -0.1424 0.5350 0.023 Uiso 1 1 calc R U . . .
C29 C 0.86112(19) -0.11754(16) 0.48874(12) 0.0138(5) Uani 1 1 d . . . . .
C30 C 0.8036(2) -0.01849(17) 0.44080(12) 0.0163(5) Uani 1 1 d . . . . .
H30 H 0.7705 -0.0114 0.3979 0.020 Uiso 1 1 calc R U . . .
C31 C 0.7948(2) 0.06933(17) 0.45586(13) 0.0206(6) Uani 1 1 d . . . . .
H31 H 0.7565 0.1366 0.4231 0.025 Uiso 1 1 calc R U . . .
C32 C 0.8418(2) 0.05888(18) 0.51856(14) 0.0227(6) Uani 1 1 d . . . . .
H32 H 0.8353 0.1192 0.5289 0.027 Uiso 1 1 calc R U . . .
C33 C 0.8980(2) -0.03877(19) 0.56637(13) 0.0222(6) Uani 1 1 d . . . . .
H33 H 0.9296 -0.0454 0.6095 0.027 Uiso 1 1 calc R U . . .
C34 C 0.9084(2) -0.12717(18) 0.55137(12) 0.0176(5) Uani 1 1 d . . . . .
H34 H 0.9479 -0.1943 0.5841 0.021 Uiso 1 1 calc R U . . .
C35 C 0.9355(2) -0.34064(16) 0.53988(12) 0.0161(5) Uani 1 1 d . . . . .
C36 C 0.8808(2) -0.36391(18) 0.59997(12) 0.0219(6) Uani 1 1 d . . . . .
H36 H 0.8001 -0.3234 0.6018 0.026 Uiso 1 1 calc R U . . .
C37 C 0.9448(3) -0.44648(19) 0.65713(13) 0.0285(7) Uani 1 1 d . . . . .
H37 H 0.9075 -0.4630 0.6980 0.034 Uiso 1 1 calc R U . . .
C38 C 1.0618(3) -0.50440(19) 0.65502(14) 0.0329(7) Uani 1 1 d . . . . .
H38 H 1.1058 -0.5589 0.6950 0.040 Uiso 1 1 calc R U . . .
C39 C 1.1152(3) -0.4839(2) 0.59561(16) 0.0419(8) Uani 1 1 d . . . . .
H39 H 1.1956 -0.5255 0.5940 0.050 Uiso 1 1 calc R U . . .
C40 C 1.0520(2) -0.40238(19) 0.53746(14) 0.0322(7) Uani 1 1 d . . . . .
H40 H 1.0889 -0.3891 0.4960 0.039 Uiso 1 1 calc R U . . .
C41 C 0.50192(18) 0.15508(15) 0.07961(11) 0.0112(5) Uani 1 1 d . . . . .
C42 C 0.4240(2) 0.19810(17) 0.12336(12) 0.0157(5) Uani 1 1 d . . . . .
H42 H 0.4457 0.1727 0.1713 0.019 Uiso 1 1 calc R U . . .
C43 C 0.3157(2) 0.27731(18) 0.09715(13) 0.0194(5) Uani 1 1 d . . . . .
H43 H 0.2624 0.3051 0.1272 0.023 Uiso 1 1 calc R U . . .
C44 C 0.2843(2) 0.31653(17) 0.02689(13) 0.0194(5) Uani 1 1 d . . . . .
H44 H 0.2097 0.3711 0.0090 0.023 Uiso 1 1 calc R U . . .
C45 C 0.3617(2) 0.27606(17) -0.01669(13) 0.0203(6) Uani 1 1 d . . . . .
H45 H 0.3408 0.3038 -0.0648 0.024 Uiso 1 1 calc R U . . .
C46 C 0.4704(2) 0.19486(16) 0.00925(12) 0.0153(5) Uani 1 1 d . . . . .
H46 H 0.5230 0.1667 -0.0210 0.018 Uiso 1 1 calc R U . . .
C47 C 0.72005(19) 0.02292(16) 0.04335(11) 0.0120(5) Uani 1 1 d . . . . .
C48 C 0.8064(2) 0.06083(17) 0.01889(12) 0.0169(5) Uani 1 1 d . . . . .
H48 H 0.8301 0.0969 0.0425 0.020 Uiso 1 1 calc R U . . .
C49 C 0.8578(2) 0.04572(19) -0.04017(13) 0.0241(6) Uani 1 1 d . . . . .
H49 H 0.9158 0.0726 -0.0575 0.029 Uiso 1 1 calc R U . . .
C50 C 0.8248(2) -0.00842(18) -0.07385(13) 0.0263(6) Uani 1 1 d . . . . .
H50 H 0.8608 -0.0192 -0.1139 0.032 Uiso 1 1 calc R U . . .
C51 C 0.7395(2) -0.04697(17) -0.04945(12) 0.0219(6) Uani 1 1 d . . . . .
H51 H 0.7172 -0.0842 -0.0727 0.026 Uiso 1 1 calc R U . . .
C52 C 0.6867(2) -0.03116(17) 0.00878(12) 0.0175(5) Uani 1 1 d . . . . .
H52 H 0.6277 -0.0571 0.0253 0.021 Uiso 1 1 calc R U . . .
C53 C 0.6115(2) -0.06599(16) 0.15834(11) 0.0137(5) Uani 1 1 d . . . . .
C54 C 0.7013(2) -0.16354(17) 0.16637(12) 0.0199(5) Uani 1 1 d . . . . .
H54 H 0.7761 -0.1681 0.1506 0.024 Uiso 1 1 calc R U . . .
C55 C 0.6814(3) -0.25345(19) 0.19719(13) 0.0314(7) Uani 1 1 d . . . . .
H55 H 0.7419 -0.3196 0.2016 0.038 Uiso 1 1 calc R U . . .
C56 C 0.5732(3) -0.2468(2) 0.22152(14) 0.0361(8) Uani 1 1 d . . . . .
H56 H 0.5595 -0.3085 0.2428 0.043 Uiso 1 1 calc R U . . .
C57 C 0.4849(3) -0.1506(2) 0.21490(14) 0.0335(7) Uani 1 1 d . . . . .
H57 H 0.4112 -0.1465 0.2323 0.040 Uiso 1 1 calc R U . . .
C58 C 0.5037(2) -0.05998(19) 0.18278(12) 0.0214(6) Uani 1 1 d . . . . .
H58 H 0.4425 0.0061 0.1776 0.026 Uiso 1 1 calc R U . . .
H3 H 0.847(2) 0.1278(19) 0.2297(13) 0.026 Uiso 1 1 d . U . . .
Cl1S Cl 0.94548(6) 0.74273(6) 0.05743(4) 0.0416(2) Uani 1 1 d . . . . .
Cl2S Cl 1.09569(7) 0.53319(5) 0.14270(4) 0.0450(2) Uani 1 1 d . . . . .
C1S C 1.0886(2) 0.65743(18) 0.09322(13) 0.0226(6) Uani 1 1 d . . . . .
H1S1 H 1.1169 0.6870 0.1225 0.027 Uiso 1 1 calc R U . . .
H1S2 H 1.1414 0.6509 0.0559 0.027 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
Pd1 P3 2.2307(6) . ?
Pd1 S1 2.3118(5) . ?
Pd1 S2 2.3145(6) . ?
Pd1 H3 1.97(2) . ?
S1 C2 1.753(2) . ?
S2 C22 1.776(2) . ?
P1 N1 1.5780(18) . ?
P1 C15 1.793(2) . ?
P1 C9 1.800(2) . ?
P1 C3 1.805(2) . ?
P2 N2 1.556(2) . ?
P2 C35 1.806(2) . ?
P2 C29 1.808(2) . ?
P2 C23 1.808(2) . ?
P3 C47 1.811(2) . ?
P3 C41 1.822(2) . ?
P3 C53 1.824(2) . ?
N1 C1 1.345(3) . ?
N2 C21 1.351(3) . ?
B3 C2 1.691(3) . ?
B3 C1 1.759(3) . ?
B3 B8 1.770(4) . ?
B3 B4 1.781(4) . ?
B3 B7 1.786(4) . ?
B3 H3 1.12(2) . ?
B4 C1 1.682(3) . ?
B4 B9 1.782(4) . ?
B4 B8 1.783(4) . ?
B4 B5 1.798(3) . ?
B4 H4 1.1200 . ?
B5 C1 1.674(3) . ?
B5 B10 1.775(4) . ?
B5 B9 1.786(4) . ?
B5 B6 1.789(4) . ?
B5 H5 1.1200 . ?
B6 C2 1.717(3) . ?
B6 C1 1.764(3) . ?
B6 B10 1.774(4) . ?
B6 B11 1.796(4) . ?
B6 H6 1.1200 . ?
B7 C2 1.697(3) . ?
B7 B8 1.769(4) . ?
B7 B12 1.771(4) . ?
B7 B11 1.778(3) . ?
B7 H7 1.1200 . ?
B8 B12 1.791(4) . ?
B8 B9 1.792(4) . ?
B8 H8 1.1200 . ?
B9 B12 1.775(4) . ?
B9 B10 1.789(4) . ?
B9 H9 1.1200 . ?
B10 B11 1.774(4) . ?
B10 B12 1.792(4) . ?
B10 H10 1.1200 . ?
B11 C2 1.674(3) . ?
B11 B12 1.777(4) . ?
B11 H11 1.1200 . ?
B12 H12 1.1200 . ?
B103 C22 1.721(3) . ?
B103 C21 1.750(3) . ?
B103 B107 1.765(4) . ?
B103 B108 1.768(4) . ?
B103 B104 1.774(4) . ?
B103 H103 1.1200 . ?
B104 C21 1.705(3) . ?
B104 B108 1.762(4) . ?
B104 B109 1.777(4) . ?
B104 B105 1.791(4) . ?
B104 H104 1.1200 . ?
B105 C21 1.703(3) . ?
B105 B110 1.773(4) . ?
B105 B106 1.779(3) . ?
B105 B109 1.784(4) . ?
B105 H105 1.1200 . ?
B106 C22 1.714(3) . ?
B106 C21 1.764(3) . ?
B106 B110 1.766(4) . ?
B106 B111 1.778(4) . ?
B106 H106 1.1200 . ?
B107 C22 1.700(3) . ?
B107 B111 1.767(4) . ?
B107 B112 1.774(4) . ?
B107 B108 1.777(3) . ?
B107 H107 1.1200 . ?
B108 B109 1.776(4) . ?
B108 B112 1.780(4) . ?
B108 H108 1.1200 . ?
B109 B112 1.773(4) . ?
B109 B110 1.785(4) . ?
B109 H109 1.1200 . ?
B110 B111 1.778(4) . ?
B110 B112 1.784(4) . ?
B110 H110 1.1200 . ?
B111 C22 1.693(3) . ?
B111 B112 1.777(3) . ?
B111 H111 1.1200 . ?
B112 H112 1.1200 . ?
C1 C2 1.944(3) . ?
C3 C8 1.389(3) . ?
C3 C4 1.399(3) . ?
C4 C5 1.383(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.387(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.389(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.390(3) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C9 C10 1.393(3) . ?
C9 C14 1.394(3) . ?
C10 C11 1.382(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.385(4) . ?
C11 H11A 0.9500 . ?
C12 C13 1.379(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.390(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.389(3) . ?
C15 C20 1.400(3) . ?
C16 C17 1.391(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.380(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.814(3) . ?
C23 C24 1.391(3) . ?
C23 C28 1.394(3) . ?
C24 C25 1.386(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.378(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.384(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.386(3) . ?
C29 C30 1.398(3) . ?
C30 C31 1.386(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.381(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.382(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.388(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C40 1.383(3) . ?
C35 C36 1.393(3) . ?
C36 C37 1.387(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.372(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.367(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.391(3) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C46 1.392(3) . ?
C41 C42 1.398(3) . ?
C42 C43 1.380(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.390(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.378(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.392(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.390(3) . ?
C47 C52 1.397(3) . ?
C48 C49 1.389(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.383(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.383(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.382(3) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C58 1.381(3) . ?
C53 C54 1.398(3) . ?
C54 C55 1.383(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.384(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.382(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.390(3) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
Cl1S C1S 1.751(2) . ?
Cl2S C1S 1.756(2) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P3 Pd1 S1 89.77(2) . . ?
P3 Pd1 S2 91.42(2) . . ?
S1 Pd1 S2 171.73(2) . . ?
P3 Pd1 H3 173.4(7) . . ?
S1 Pd1 H3 90.4(7) . . ?
S2 Pd1 H3 89.3(7) . . ?
C2 S1 Pd1 93.58(7) . . ?
C22 S2 Pd1 109.57(7) . . ?
N1 P1 C15 116.81(10) . . ?
N1 P1 C9 111.04(11) . . ?
C15 P1 C9 107.83(10) . . ?
N1 P1 C3 105.52(10) . . ?
C15 P1 C3 110.04(10) . . ?
C9 P1 C3 104.96(10) . . ?
N2 P2 C35 111.34(10) . . ?
N2 P2 C29 119.45(10) . . ?
C35 P2 C29 105.62(11) . . ?
N2 P2 C23 107.29(11) . . ?
C35 P2 C23 109.00(10) . . ?
C29 P2 C23 103.58(10) . . ?
C47 P3 C41 104.95(10) . . ?
C47 P3 C53 104.09(10) . . ?
C41 P3 C53 106.11(10) . . ?
C47 P3 Pd1 111.94(8) . . ?
C41 P3 Pd1 111.57(7) . . ?
C53 P3 Pd1 117.20(7) . . ?
C1 N1 P1 135.42(15) . . ?
C21 N2 P2 140.26(18) . . ?
C2 B3 C1 68.56(14) . . ?
C2 B3 B8 106.58(18) . . ?
C1 B3 B8 106.87(18) . . ?
C2 B3 B4 111.49(17) . . ?
C1 B3 B4 56.75(13) . . ?
B8 B3 B4 60.30(15) . . ?
C2 B3 B7 58.36(14) . . ?
C1 B3 B7 113.77(17) . . ?
B8 B3 B7 59.66(16) . . ?
B4 B3 B7 109.77(19) . . ?
C2 B3 H3 121.2(13) . . ?
C1 B3 H3 115.2(13) . . ?
B8 B3 H3 124.5(12) . . ?
B4 B3 H3 117.7(13) . . ?
B7 B3 H3 124.6(13) . . ?
C1 B4 B3 60.97(14) . . ?
C1 B4 B9 106.75(17) . . ?
B3 B4 B9 105.99(19) . . ?
C1 B4 B8 109.71(19) . . ?
B3 B4 B8 59.56(15) . . ?
B9 B4 B8 60.36(15) . . ?
C1 B4 B5 57.39(13) . . ?
B3 B4 B5 104.89(18) . . ?
B9 B4 B5 59.87(14) . . ?
B8 B4 B5 108.03(19) . . ?
C1 B4 H4 121.6 . . ?
B3 B4 H4 123.2 . . ?
B9 B4 H4 122.5 . . ?
B8 B4 H4 120.5 . . ?
B5 B4 H4 123.5 . . ?
C1 B5 B10 109.41(19) . . ?
C1 B5 B9 106.92(18) . . ?
B10 B5 B9 60.29(15) . . ?
C1 B5 B6 61.14(14) . . ?
B10 B5 B6 59.71(15) . . ?
B9 B5 B6 106.78(19) . . ?
C1 B5 B4 57.84(13) . . ?
B10 B5 B4 107.68(18) . . ?
B9 B5 B4 59.63(14) . . ?
B6 B5 B4 105.81(18) . . ?
C1 B5 H5 121.6 . . ?
B10 B5 H5 120.9 . . ?
B9 B5 H5 122.3 . . ?
B6 B5 H5 122.4 . . ?
B4 B5 H5 123.4 . . ?
C2 B6 C1 67.87(13) . . ?
C2 B6 B10 104.84(17) . . ?
C1 B6 B10 105.44(18) . . ?
C2 B6 B5 109.89(17) . . ?
C1 B6 B5 56.20(13) . . ?
B10 B6 B5 59.75(15) . . ?
C2 B6 B11 56.87(14) . . ?
C1 B6 B11 111.71(17) . . ?
B10 B6 B11 59.57(15) . . ?
B5 B6 B11 108.60(19) . . ?
C2 B6 H6 120.4 . . ?
C1 B6 H6 119.6 . . ?
B10 B6 H6 124.6 . . ?
B5 B6 H6 122.3 . . ?
B11 B6 H6 121.3 . . ?
C2 B7 B8 106.37(19) . . ?
C2 B7 B12 105.33(18) . . ?
B8 B7 B12 60.79(16) . . ?
C2 B7 B11 57.55(13) . . ?
B8 B7 B11 108.27(19) . . ?
B12 B7 B11 60.10(15) . . ?
C2 B7 B3 58.02(14) . . ?
B8 B7 B3 59.73(16) . . ?
B12 B7 B3 106.4(2) . . ?
B11 B7 B3 104.43(18) . . ?
C2 B7 H7 124.2 . . ?
B8 B7 H7 121.1 . . ?
B12 B7 H7 122.1 . . ?
B11 B7 H7 122.9 . . ?
B3 B7 H7 123.7 . . ?
B7 B8 B3 60.61(15) . . ?
B7 B8 B4 110.42(18) . . ?
B3 B8 B4 60.14(15) . . ?
B7 B8 B12 59.67(15) . . ?
B3 B8 B12 106.25(18) . . ?
B4 B8 B12 108.11(18) . . ?
B7 B8 B9 107.96(18) . . ?
B3 B8 B9 106.00(18) . . ?
B4 B8 B9 59.78(15) . . ?
B12 B8 B9 59.40(15) . . ?
B7 B8 H8 120.5 . . ?
B3 B8 H8 122.9 . . ?
B4 B8 H8 120.5 . . ?
B12 B8 H8 122.6 . . ?
B9 B8 H8 122.8 . . ?
B12 B9 B4 108.88(19) . . ?
B12 B9 B5 108.86(19) . . ?
B4 B9 B5 60.49(14) . . ?
B12 B9 B10 60.36(15) . . ?
B4 B9 B10 107.76(19) . . ?
B5 B9 B10 59.54(15) . . ?
B12 B9 B8 60.27(15) . . ?
B4 B9 B8 59.86(15) . . ?
B5 B9 B8 108.13(19) . . ?
B10 B9 B8 107.54(19) . . ?
B12 B9 H9 120.9 . . ?
B4 B9 H9 121.4 . . ?
B5 B9 H9 121.4 . . ?
B10 B9 H9 122.2 . . ?
B8 B9 H9 122.0 . . ?
B11 B10 B6 60.81(15) . . ?
B11 B10 B5 110.25(19) . . ?
B6 B10 B5 60.54(15) . . ?
B11 B10 B9 107.88(17) . . ?
B6 B10 B9 107.32(18) . . ?
B5 B10 B9 60.17(15) . . ?
B11 B10 B12 59.79(15) . . ?
B6 B10 B12 107.61(18) . . ?
B5 B10 B12 108.63(18) . . ?
B9 B10 B12 59.45(15) . . ?
B11 B10 H10 120.8 . . ?
B6 B10 H10 121.9 . . ?
B5 B10 H10 120.4 . . ?
B9 B10 H10 122.4 . . ?
B12 B10 H10 122.1 . . ?
C2 B11 B10 106.73(19) . . ?
C2 B11 B12 106.06(18) . . ?
B10 B11 B12 60.61(15) . . ?
C2 B11 B7 58.81(14) . . ?
B10 B11 B7 108.28(19) . . ?
B12 B11 B7 59.77(15) . . ?
C2 B11 B6 59.19(14) . . ?
B10 B11 B6 59.61(15) . . ?
B12 B11 B6 107.3(2) . . ?
B7 B11 B6 106.82(18) . . ?
C2 B11 H11 123.3 . . ?
B10 B11 H11 121.5 . . ?
B12 B11 H11 122.1 . . ?
B7 B11 H11 122.1 . . ?
B6 B11 H11 122.4 . . ?
B7 B12 B9 108.6(2) . . ?
B7 B12 B11 60.13(15) . . ?
B9 B12 B11 108.32(19) . . ?
B7 B12 B8 59.54(15) . . ?
B9 B12 B8 60.34(15) . . ?
B11 B12 B8 107.32(19) . . ?
B7 B12 B10 107.76(19) . . ?
B9 B12 B10 60.19(15) . . ?
B11 B12 B10 59.60(15) . . ?
B8 B12 B10 107.5(2) . . ?
B7 B12 H12 121.6 . . ?
B9 B12 H12 121.1 . . ?
B11 B12 H12 121.9 . . ?
B8 B12 H12 122.2 . . ?
B10 B12 H12 122.1 . . ?
C22 B103 C21 63.01(13) . . ?
C22 B103 B107 58.36(13) . . ?
C21 B103 B107 109.50(18) . . ?
C22 B103 B108 105.99(18) . . ?
C21 B103 B108 106.10(19) . . ?
B107 B103 B108 60.37(14) . . ?
C22 B103 B104 107.94(18) . . ?
C21 B103 B104 57.87(14) . . ?
B107 B103 B104 108.7(2) . . ?
B108 B103 B104 59.66(15) . . ?
C22 B103 H103 121.8 . . ?
C21 B103 H103 121.3 . . ?
B107 B103 H103 121.1 . . ?
B108 B103 H103 123.2 . . ?
B104 B103 H103 122.2 . . ?
C21 B104 B108 108.34(17) . . ?
C21 B104 B103 60.35(14) . . ?
B108 B104 B103 59.99(15) . . ?
C21 B104 B109 106.79(17) . . ?
B108 B104 B109 60.26(16) . . ?
B103 B104 B109 107.43(18) . . ?
C21 B104 B105 58.26(14) . . ?
B108 B104 B105 108.11(19) . . ?
B103 B104 B105 106.64(17) . . ?
B109 B104 B105 60.02(15) . . ?
C21 B104 H104 122.3 . . ?
B108 B104 H104 121.1 . . ?
B103 B104 H104 122.1 . . ?
B109 B104 H104 122.1 . . ?
B105 B104 H104 122.6 . . ?
C21 B105 B110 108.14(18) . . ?
C21 B105 B106 60.84(14) . . ?
B110 B105 B106 59.63(14) . . ?
C21 B105 B109 106.52(19) . . ?
B110 B105 B109 60.23(15) . . ?
B106 B105 B109 107.37(19) . . ?
C21 B105 B104 58.36(14) . . ?
B110 B105 B104 107.7(2) . . ?
B106 B105 B104 107.07(19) . . ?
B109 B105 B104 59.60(15) . . ?
C21 B105 H105 122.2 . . ?
B110 B105 H105 121.5 . . ?
B106 B105 H105 121.8 . . ?
B109 B105 H105 122.3 . . ?
B104 B105 H105 122.7 . . ?
C22 B106 C21 62.86(13) . . ?
C22 B106 B110 105.64(19) . . ?
C21 B106 B110 105.77(17) . . ?
C22 B106 B111 57.96(14) . . ?
C21 B106 B111 108.79(18) . . ?
B110 B106 B111 60.23(15) . . ?
C22 B106 B105 107.67(17) . . ?
C21 B106 B105 57.46(13) . . ?
B110 B106 B105 60.02(15) . . ?
B111 B106 B105 108.63(18) . . ?
C22 B106 H106 122.1 . . ?
C21 B106 H106 121.8 . . ?
B110 B106 H106 123.2 . . ?
B111 B106 H106 121.4 . . ?
B105 B106 H106 122.1 . . ?
C22 B107 B103 59.52(14) . . ?
C22 B107 B111 58.40(14) . . ?
B103 B107 B111 107.40(19) . . ?
C22 B107 B112 105.76(19) . . ?
B103 B107 B112 107.63(18) . . ?
B111 B107 B112 60.25(15) . . ?
C22 B107 B108 106.51(18) . . ?
B103 B107 B108 59.88(14) . . ?
B111 B107 B108 108.35(19) . . ?
B112 B107 B108 60.16(15) . . ?
C22 B107 H107 123.6 . . ?
B103 B107 H107 121.9 . . ?
B111 B107 H107 121.8 . . ?
B112 B107 H107 122.2 . . ?
B108 B107 H107 121.7 . . ?
B104 B108 B103 60.35(15) . . ?
B104 B108 B109 60.28(16) . . ?
B103 B108 B109 107.73(19) . . ?
B104 B108 B107 108.76(18) . . ?
B103 B108 B107 59.75(14) . . ?
B109 B108 B107 107.95(18) . . ?
B104 B108 B112 108.38(19) . . ?
B103 B108 B112 107.29(17) . . ?
B109 B108 B112 59.82(15) . . ?
B107 B108 B112 59.86(15) . . ?
B104 B108 H108 121.0 . . ?
B103 B108 H108 122.1 . . ?
B109 B108 H108 121.8 . . ?
B107 B108 H108 121.6 . . ?
B112 B108 H108 122.0 . . ?
B112 B109 B108 60.18(15) . . ?
B112 B109 B104 108.01(19) . . ?
B108 B109 B104 59.46(15) . . ?
B112 B109 B105 108.09(18) . . ?
B108 B109 B105 107.75(19) . . ?
B104 B109 B105 60.38(15) . . ?
B112 B109 B110 60.16(15) . . ?
B108 B109 B110 107.78(18) . . ?
B104 B109 B110 107.79(18) . . ?
B105 B109 B110 59.58(15) . . ?
B112 B109 H109 121.5 . . ?
B108 B109 H109 122.0 . . ?
B104 B109 H109 121.8 . . ?
B105 B109 H109 121.7 . . ?
B110 B109 H109 121.9 . . ?
B106 B110 B105 60.35(14) . . ?
B106 B110 B111 60.21(15) . . ?
B105 B110 B111 108.88(19) . . ?
B106 B110 B112 107.69(19) . . ?
B105 B110 B112 108.12(19) . . ?
B111 B110 B112 59.87(15) . . ?
B106 B110 B109 107.90(19) . . ?
B105 B110 B109 60.19(15) . . ?
B111 B110 B109 107.87(19) . . ?
B112 B110 B109 59.59(15) . . ?
B106 B110 H110 121.7 . . ?
B105 B110 H110 121.1 . . ?
B111 B110 H110 121.4 . . ?
B112 B110 H110 122.1 . . ?
B109 B110 H110 122.0 . . ?
C22 B111 B107 58.82(14) . . ?
C22 B111 B112 105.96(17) . . ?
B107 B111 B112 60.08(15) . . ?
C22 B111 B106 59.11(14) . . ?
B107 B111 B106 107.21(18) . . ?
B112 B111 B106 107.45(18) . . ?
C22 B111 B110 106.02(18) . . ?
B107 B111 B110 108.04(17) . . ?
B112 B111 B110 60.21(15) . . ?
B106 B111 B110 59.56(15) . . ?
C22 B111 H111 123.6 . . ?
B107 B111 H111 121.8 . . ?
B112 B111 H111 122.1 . . ?
B106 B111 H111 122.2 . . ?
B110 B111 H111 122.0 . . ?
B109 B112 B107 108.18(19) . . ?
B109 B112 B111 108.43(19) . . ?
B107 B112 B111 59.67(15) . . ?
B109 B112 B108 59.99(15) . . ?
B107 B112 B108 59.98(14) . . ?
B111 B112 B108 107.75(18) . . ?
B109 B112 B110 60.25(15) . . ?
B107 B112 B110 107.48(18) . . ?
B111 B112 B110 59.92(15) . . ?
B108 B112 B110 107.69(19) . . ?
B109 B112 H112 121.3 . . ?
B107 B112 H112 121.9 . . ?
B111 B112 H112 121.7 . . ?
B108 B112 H112 121.9 . . ?
B110 B112 H112 122.0 . . ?
N1 C1 B5 131.9(2) . . ?
N1 C1 B4 121.60(19) . . ?
B5 C1 B4 64.77(15) . . ?
N1 C1 B3 111.99(17) . . ?
B5 C1 B3 111.44(18) . . ?
B4 C1 B3 62.28(14) . . ?
N1 C1 B6 124.87(18) . . ?
B5 C1 B6 62.65(15) . . ?
B4 C1 B6 112.20(18) . . ?
B3 C1 B6 102.26(17) . . ?
N1 C1 C2 116.89(18) . . ?
B5 C1 C2 104.78(16) . . ?
B4 C1 C2 104.43(16) . . ?
B3 C1 C2 54.07(12) . . ?
B6 C1 C2 54.92(12) . . ?
B11 C2 B3 113.63(18) . . ?
B11 C2 B7 63.64(14) . . ?
B3 C2 B7 63.62(15) . . ?
B11 C2 B6 63.93(15) . . ?
B3 C2 B6 107.17(18) . . ?
B7 C2 B6 114.36(18) . . ?
B11 C2 S1 127.70(17) . . ?
B3 C2 S1 113.93(15) . . ?
B7 C2 S1 123.39(16) . . ?
B6 C2 S1 119.10(15) . . ?
B11 C2 C1 108.83(17) . . ?
B3 C2 C1 57.37(13) . . ?
B7 C2 C1 109.07(16) . . ?
B6 C2 C1 57.22(13) . . ?
S1 C2 C1 114.28(14) . . ?
C8 C3 C4 120.0(2) . . ?
C8 C3 P1 122.32(16) . . ?
C4 C3 P1 117.60(17) . . ?
C5 C4 C3 120.0(2) . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C4 C5 C6 120.0(2) . . ?
C4 C5 H5A 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C5 C6 C7 120.3(2) . . ?
C5 C6 H6A 119.9 . . ?
C7 C6 H6A 119.9 . . ?
C6 C7 C8 120.0(2) . . ?
C6 C7 H7A 120.0 . . ?
C8 C7 H7A 120.0 . . ?
C3 C8 C7 119.7(2) . . ?
C3 C8 H8A 120.1 . . ?
C7 C8 H8A 120.1 . . ?
C10 C9 C14 119.2(2) . . ?
C10 C9 P1 121.08(18) . . ?
C14 C9 P1 119.54(18) . . ?
C11 C10 C9 120.6(2) . . ?
C11 C10 H10A 119.7 . . ?
C9 C10 H10A 119.7 . . ?
C10 C11 C12 119.7(2) . . ?
C10 C11 H11A 120.2 . . ?
C12 C11 H11A 120.2 . . ?
C13 C12 C11 120.5(2) . . ?
C13 C12 H12A 119.7 . . ?
C11 C12 H12A 119.7 . . ?
C12 C13 C14 119.9(3) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C9 120.1(2) . . ?
C13 C14 H14 120.0 . . ?
C9 C14 H14 120.0 . . ?
C16 C15 C20 119.9(2) . . ?
C16 C15 P1 118.74(16) . . ?
C20 C15 P1 119.80(17) . . ?
C15 C16 C17 119.9(2) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 119.9(2) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C19 C18 C17 120.4(2) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 120.2(2) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C15 119.7(2) . . ?
C19 C20 H20 120.2 . . ?
C15 C20 H20 120.2 . . ?
N2 C21 B105 130.0(2) . . ?
N2 C21 B104 123.11(18) . . ?
B105 C21 B104 63.38(15) . . ?
N2 C21 B103 112.86(19) . . ?
B105 C21 B103 111.77(18) . . ?
B104 C21 B103 61.78(14) . . ?
N2 C21 B106 122.55(18) . . ?
B105 C21 B106 61.71(14) . . ?
B104 C21 B106 111.66(18) . . ?
B103 C21 B106 106.78(17) . . ?
N2 C21 C22 115.59(17) . . ?
B105 C21 C22 106.55(16) . . ?
B104 C21 C22 106.85(16) . . ?
B103 C21 C22 57.72(12) . . ?
B106 C21 C22 57.20(13) . . ?
B111 C22 B107 62.77(15) . . ?
B111 C22 B106 62.93(15) . . ?
B107 C22 B106 113.42(18) . . ?
B111 C22 B103 113.01(17) . . ?
B107 C22 B103 62.12(14) . . ?
B106 C22 B103 110.44(16) . . ?
B111 C22 S2 128.63(14) . . ?
B107 C22 S2 126.29(16) . . ?
B106 C22 S2 116.86(15) . . ?
B103 C22 S2 113.71(15) . . ?
B111 C22 C21 110.39(16) . . ?
B107 C22 C21 109.51(15) . . ?
B106 C22 C21 59.94(13) . . ?
B103 C22 C21 59.27(13) . . ?
S2 C22 C21 110.95(13) . . ?
C24 C23 C28 119.4(2) . . ?
C24 C23 P2 119.61(18) . . ?
C28 C23 P2 120.91(19) . . ?
C25 C24 C23 119.8(2) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 120.2(2) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C27 C26 C25 120.3(2) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 119.8(2) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C27 C28 C23 120.4(2) . . ?
C27 C28 H28 119.8 . . ?
C23 C28 H28 119.8 . . ?
C34 C29 C30 119.6(2) . . ?
C34 C29 P2 123.42(17) . . ?
C30 C29 P2 116.89(18) . . ?
C31 C30 C29 120.0(2) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C32 C31 C30 119.9(2) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 120.4(2) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C32 C33 C34 120.1(2) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C29 C34 C33 120.0(2) . . ?
C29 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C40 C35 C36 119.4(2) . . ?
C40 C35 P2 118.05(19) . . ?
C36 C35 P2 122.45(18) . . ?
C37 C36 C35 119.6(2) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C38 C37 C36 120.4(3) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C39 C38 C37 120.2(2) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C38 C39 C40 120.1(3) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C35 C40 C39 120.1(3) . . ?
C35 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C46 C41 C42 119.3(2) . . ?
C46 C41 P3 121.76(17) . . ?
C42 C41 P3 118.90(17) . . ?
C43 C42 C41 120.3(2) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C42 C43 C44 120.2(2) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C45 C44 C43 119.8(2) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C44 C45 C46 120.5(2) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C41 C46 C45 119.8(2) . . ?
C41 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C48 C47 C52 119.7(2) . . ?
C48 C47 P3 121.01(18) . . ?
C52 C47 P3 119.16(18) . . ?
C49 C48 C47 119.7(2) . . ?
C49 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
C50 C49 C48 120.2(2) . . ?
C50 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
C51 C50 C49 120.4(2) . . ?
C51 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C52 C51 C50 119.9(2) . . ?
C52 C51 H51 120.1 . . ?
C50 C51 H51 120.1 . . ?
C51 C52 C47 120.2(2) . . ?
C51 C52 H52 119.9 . . ?
C47 C52 H52 119.9 . . ?
C58 C53 C54 119.7(2) . . ?
C58 C53 P3 122.50(17) . . ?
C54 C53 P3 117.83(18) . . ?
C55 C54 C53 120.1(2) . . ?
C55 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C54 C55 C56 119.8(3) . . ?
C54 C55 H55 120.1 . . ?
C56 C55 H55 120.1 . . ?
C57 C56 C55 120.2(2) . . ?
C57 C56 H56 119.9 . . ?
C55 C56 H56 119.9 . . ?
C56 C57 C58 120.2(3) . . ?
C56 C57 H57 119.9 . . ?
C58 C57 H57 119.9 . . ?
C53 C58 C57 120.0(2) . . ?
C53 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
Cl1S C1S Cl2S 112.24(14) . . ?
Cl1S C1S H1S1 109.2 . . ?
Cl2S C1S H1S1 109.2 . . ?
Cl1S C1S H1S2 109.2 . . ?
Cl2S C1S H1S2 109.2 . . ?
H1S1 C1S H1S2 107.9 . . ?

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
C15 P1 N1 C1 29.4(3) . . . . ?
C9 P1 N1 C1 -94.8(2) . . . . ?
C3 P1 N1 C1 152.0(2) . . . . ?
C35 P2 N2 C21 -89.5(3) . . . . ?
C29 P2 N2 C21 34.0(3) . . . . ?
C23 P2 N2 C21 151.3(2) . . . . ?
C2 B3 B4 C1 43.28(18) . . . . ?
B8 B3 B4 C1 140.67(19) . . . . ?
B7 B3 B4 C1 106.05(19) . . . . ?
C2 B3 B4 B9 -57.3(2) . . . . ?
C1 B3 B4 B9 -100.60(18) . . . . ?
B8 B3 B4 B9 40.07(16) . . . . ?
B7 B3 B4 B9 5.5(2) . . . . ?
C2 B3 B4 B8 -97.4(2) . . . . ?
C1 B3 B4 B8 -140.67(19) . . . . ?
B7 B3 B4 B8 -34.62(17) . . . . ?
C2 B3 B4 B5 5.0(2) . . . . ?
C1 B3 B4 B5 -38.24(16) . . . . ?
B8 B3 B4 B5 102.43(19) . . . . ?
B7 B3 B4 B5 67.8(2) . . . . ?
B3 B4 B5 C1 39.98(17) . . . . ?
B9 B4 B5 C1 140.1(2) . . . . ?
B8 B4 B5 C1 102.3(2) . . . . ?
C1 B4 B5 B10 -102.2(2) . . . . ?
B3 B4 B5 B10 -62.2(2) . . . . ?
B9 B4 B5 B10 37.86(18) . . . . ?
B8 B4 B5 B10 0.1(2) . . . . ?
C1 B4 B5 B9 -140.1(2) . . . . ?
B3 B4 B5 B9 -100.1(2) . . . . ?
B8 B4 B5 B9 -37.79(18) . . . . ?
C1 B4 B5 B6 -39.59(17) . . . . ?
B3 B4 B5 B6 0.4(2) . . . . ?
B9 B4 B5 B6 100.5(2) . . . . ?
B8 B4 B5 B6 62.7(2) . . . . ?
C1 B5 B6 C2 -43.59(17) . . . . ?
B10 B5 B6 C2 95.99(19) . . . . ?
B9 B5 B6 C2 56.8(2) . . . . ?
B4 B5 B6 C2 -5.6(2) . . . . ?
B10 B5 B6 C1 139.57(18) . . . . ?
B9 B5 B6 C1 100.42(18) . . . . ?
B4 B5 B6 C1 38.03(16) . . . . ?
C1 B5 B6 B10 -139.57(18) . . . . ?
B9 B5 B6 B10 -39.15(16) . . . . ?
B4 B5 B6 B10 -101.55(19) . . . . ?
C1 B5 B6 B11 -104.15(18) . . . . ?
B10 B5 B6 B11 35.42(16) . . . . ?
B9 B5 B6 B11 -3.7(2) . . . . ?
B4 B5 B6 B11 -66.1(2) . . . . ?
C1 B3 B7 C2 -42.21(18) . . . . ?
B8 B3 B7 C2 -138.51(19) . . . . ?
B4 B3 B7 C2 -103.64(18) . . . . ?
C2 B3 B7 B8 138.51(19) . . . . ?
C1 B3 B7 B8 96.3(2) . . . . ?
B4 B3 B7 B8 34.87(17) . . . . ?
C2 B3 B7 B12 98.09(18) . . . . ?
C1 B3 B7 B12 55.9(2) . . . . ?
B8 B3 B7 B12 -40.42(17) . . . . ?
B4 B3 B7 B12 -5.5(2) . . . . ?
C2 B3 B7 B11 35.53(17) . . . . ?
C1 B3 B7 B11 -6.7(3) . . . . ?
B8 B3 B7 B11 -103.0(2) . . . . ?
B4 B3 B7 B11 -68.1(2) . . . . ?
C2 B7 B8 B3 35.85(16) . . . . ?
B12 B7 B8 B3 134.56(18) . . . . ?
B11 B7 B8 B3 96.39(19) . . . . ?
C2 B7 B8 B4 0.9(2) . . . . ?
B12 B7 B8 B4 99.6(2) . . . . ?
B11 B7 B8 B4 61.4(2) . . . . ?
B3 B7 B8 B4 -34.97(17) . . . . ?
C2 B7 B8 B12 -98.71(19) . . . . ?
B11 B7 B8 B12 -38.17(18) . . . . ?
B3 B7 B8 B12 -134.56(18) . . . . ?
C2 B7 B8 B9 -62.8(2) . . . . ?
B12 B7 B8 B9 35.94(18) . . . . ?
B11 B7 B8 B9 -2.2(3) . . . . ?
B3 B7 B8 B9 -98.6(2) . . . . ?
C2 B3 B8 B7 -36.05(16) . . . . ?
C1 B3 B8 B7 -108.09(19) . . . . ?
B4 B3 B8 B7 -141.73(18) . . . . ?
C2 B3 B8 B4 105.68(18) . . . . ?
C1 B3 B8 B4 33.63(16) . . . . ?
B7 B3 B8 B4 141.73(18) . . . . ?
C2 B3 B8 B12 3.8(2) . . . . ?
C1 B3 B8 B12 -68.3(2) . . . . ?
B4 B3 B8 B12 -101.89(19) . . . . ?
B7 B3 B8 B12 39.84(17) . . . . ?
C2 B3 B8 B9 65.9(2) . . . . ?
C1 B3 B8 B9 -6.2(2) . . . . ?
B4 B3 B8 B9 -39.80(17) . . . . ?
B7 B3 B8 B9 101.9(2) . . . . ?
C1 B4 B8 B7 -0.9(2) . . . . ?
B3 B4 B8 B7 35.16(17) . . . . ?
B9 B4 B8 B7 -99.4(2) . . . . ?
B5 B4 B8 B7 -61.9(2) . . . . ?
C1 B4 B8 B3 -36.06(17) . . . . ?
B9 B4 B8 B3 -134.60(19) . . . . ?
B5 B4 B8 B3 -97.02(19) . . . . ?
C1 B4 B8 B12 62.7(2) . . . . ?
B3 B4 B8 B12 98.7(2) . . . . ?
B9 B4 B8 B12 -35.87(18) . . . . ?
B5 B4 B8 B12 1.7(2) . . . . ?
C1 B4 B8 B9 98.54(19) . . . . ?
B3 B4 B8 B9 134.60(19) . . . . ?
B5 B4 B8 B9 37.57(18) . . . . ?
C1 B4 B9 B12 -67.1(2) . . . . ?
B3 B4 B9 B12 -3.3(2) . . . . ?
B8 B4 B9 B12 36.43(17) . . . . ?
B5 B4 B9 B12 -101.5(2) . . . . ?
C1 B4 B9 B5 34.38(17) . . . . ?
B3 B4 B9 B5 98.21(19) . . . . ?
B8 B4 B9 B5 137.9(2) . . . . ?
C1 B4 B9 B10 -3.2(2) . . . . ?
B3 B4 B9 B10 60.7(2) . . . . ?
B8 B4 B9 B10 100.4(2) . . . . ?
B5 B4 B9 B10 -37.54(18) . . . . ?
C1 B4 B9 B8 -103.5(2) . . . . ?
B3 B4 B9 B8 -39.69(17) . . . . ?
B5 B4 B9 B8 -137.9(2) . . . . ?
C1 B5 B9 B12 66.9(2) . . . . ?
B10 B5 B9 B12 -36.18(17) . . . . ?
B6 B5 B9 B12 2.7(2) . . . . ?
B4 B5 B9 B12 101.5(2) . . . . ?
C1 B5 B9 B4 -34.61(17) . . . . ?
B10 B5 B9 B4 -137.7(2) . . . . ?
B6 B5 B9 B4 -98.81(19) . . . . ?
C1 B5 B9 B10 103.1(2) . . . . ?
B6 B5 B9 B10 38.88(17) . . . . ?
B4 B5 B9 B10 137.7(2) . . . . ?
C1 B5 B9 B8 3.0(3) . . . . ?
B10 B5 B9 B8 -100.1(2) . . . . ?
B6 B5 B9 B8 -61.2(2) . . . . ?
B4 B5 B9 B8 37.59(18) . . . . ?
B7 B8 B9 B12 -36.05(18) . . . . ?
B3 B8 B9 B12 -99.7(2) . . . . ?
B4 B8 B9 B12 -139.68(19) . . . . ?
B7 B8 B9 B4 103.6(2) . . . . ?
B3 B8 B9 B4 39.97(18) . . . . ?
B12 B8 B9 B4 139.68(19) . . . . ?
B7 B8 B9 B5 65.8(2) . . . . ?
B3 B8 B9 B5 2.1(3) . . . . ?
B4 B8 B9 B5 -37.87(18) . . . . ?
B12 B8 B9 B5 101.8(2) . . . . ?
B7 B8 B9 B10 2.9(3) . . . . ?
B3 B8 B9 B10 -60.8(2) . . . . ?
B4 B8 B9 B10 -100.7(2) . . . . ?
B12 B8 B9 B10 38.94(18) . . . . ?
C2 B6 B10 B11 35.77(16) . . . . ?
C1 B6 B10 B11 106.43(18) . . . . ?
B5 B6 B10 B11 140.42(18) . . . . ?
C2 B6 B10 B5 -104.65(18) . . . . ?
C1 B6 B10 B5 -33.99(16) . . . . ?
B11 B6 B10 B5 -140.42(18) . . . . ?
C2 B6 B10 B9 -65.4(2) . . . . ?
C1 B6 B10 B9 5.2(2) . . . . ?
B5 B6 B10 B9 39.23(17) . . . . ?
B11 B6 B10 B9 -101.20(19) . . . . ?
C2 B6 B10 B12 -2.8(2) . . . . ?
C1 B6 B10 B12 67.9(2) . . . . ?
B5 B6 B10 B12 101.9(2) . . . . ?
B11 B6 B10 B12 -38.56(18) . . . . ?
C1 B5 B10 B11 0.7(2) . . . . ?
B9 B5 B10 B11 99.54(19) . . . . ?
B6 B5 B10 B11 -36.36(17) . . . . ?
B4 B5 B10 B11 62.0(2) . . . . ?
C1 B5 B10 B6 37.03(16) . . . . ?
B9 B5 B10 B6 135.90(18) . . . . ?
B4 B5 B10 B6 98.34(19) . . . . ?
C1 B5 B10 B9 -98.87(19) . . . . ?
B6 B5 B10 B9 -135.90(18) . . . . ?
B4 B5 B10 B9 -37.56(17) . . . . ?
C1 B5 B10 B12 -63.1(2) . . . . ?
B9 B5 B10 B12 35.74(18) . . . . ?
B6 B5 B10 B12 -100.2(2) . . . . ?
B4 B5 B10 B12 -1.8(2) . . . . ?
B12 B9 B10 B11 36.46(18) . . . . ?
B4 B9 B10 B11 -65.6(2) . . . . ?
B5 B9 B10 B11 -103.5(2) . . . . ?
B8 B9 B10 B11 -2.4(2) . . . . ?
B12 B9 B10 B6 100.6(2) . . . . ?
B4 B9 B10 B6 -1.4(2) . . . . ?
B5 B9 B10 B6 -39.40(17) . . . . ?
B8 B9 B10 B6 61.7(2) . . . . ?
B12 B9 B10 B5 140.0(2) . . . . ?
B4 B9 B10 B5 37.96(18) . . . . ?
B8 B9 B10 B5 101.1(2) . . . . ?
B4 B9 B10 B12 -102.0(2) . . . . ?
B5 B9 B10 B12 -140.0(2) . . . . ?
B8 B9 B10 B12 -38.90(18) . . . . ?
B6 B10 B11 C2 -37.24(16) . . . . ?
B5 B10 B11 C2 -1.0(2) . . . . ?
B9 B10 B11 C2 63.0(2) . . . . ?
B12 B10 B11 C2 99.33(19) . . . . ?
B6 B10 B11 B12 -136.57(19) . . . . ?
B5 B10 B11 B12 -100.3(2) . . . . ?
B9 B10 B11 B12 -36.32(18) . . . . ?
B6 B10 B11 B7 -99.19(19) . . . . ?
B5 B10 B11 B7 -62.9(2) . . . . ?
B9 B10 B11 B7 1.1(2) . . . . ?
B12 B10 B11 B7 37.39(18) . . . . ?
B5 B10 B11 B6 36.25(17) . . . . ?
B9 B10 B11 B6 100.3(2) . . . . ?
B12 B10 B11 B6 136.57(19) . . . . ?
B8 B7 B11 C2 -98.2(2) . . . . ?
B12 B7 B11 C2 -136.6(2) . . . . ?
B3 B7 B11 C2 -35.74(17) . . . . ?
C2 B7 B11 B10 98.9(2) . . . . ?
B8 B7 B11 B10 0.7(2) . . . . ?
B12 B7 B11 B10 -37.76(18) . . . . ?
B3 B7 B11 B10 63.1(2) . . . . ?
C2 B7 B11 B12 136.6(2) . . . . ?
B8 B7 B11 B12 38.48(19) . . . . ?
B3 B7 B11 B12 100.9(2) . . . . ?
C2 B7 B11 B6 36.05(17) . . . . ?
B8 B7 B11 B6 -62.1(2) . . . . ?
B12 B7 B11 B6 -100.6(2) . . . . ?
B3 B7 B11 B6 0.3(2) . . . . ?
C1 B6 B11 C2 41.91(17) . . . . ?
B10 B6 B11 C2 137.56(19) . . . . ?
B5 B6 B11 C2 102.07(18) . . . . ?
C2 B6 B11 B10 -137.56(19) . . . . ?
C1 B6 B11 B10 -95.6(2) . . . . ?
B5 B6 B11 B10 -35.50(16) . . . . ?
C2 B6 B11 B12 -98.71(19) . . . . ?
C1 B6 B11 B12 -56.8(2) . . . . ?
B10 B6 B11 B12 38.86(17) . . . . ?
B5 B6 B11 B12 3.4(2) . . . . ?
C2 B6 B11 B7 -35.88(17) . . . . ?
C1 B6 B11 B7 6.0(2) . . . . ?
B10 B6 B11 B7 101.7(2) . . . . ?
B5 B6 B11 B7 66.2(2) . . . . ?
C2 B7 B12 B9 64.0(2) . . . . ?
B8 B7 B12 B9 -36.49(17) . . . . ?
B11 B7 B12 B9 100.9(2) . . . . ?
B3 B7 B12 B9 3.4(2) . . . . ?
C2 B7 B12 B11 -36.93(17) . . . . ?
B8 B7 B12 B11 -137.4(2) . . . . ?
B3 B7 B12 B11 -97.48(19) . . . . ?
C2 B7 B12 B8 100.5(2) . . . . ?
B11 B7 B12 B8 137.4(2) . . . . ?
B3 B7 B12 B8 39.91(17) . . . . ?
C2 B7 B12 B10 0.3(2) . . . . ?
B8 B7 B12 B10 -100.2(2) . . . . ?
B11 B7 B12 B10 37.18(18) . . . . ?
B3 B7 B12 B10 -60.3(2) . . . . ?
B4 B9 B12 B7 -0.1(2) . . . . ?
B5 B9 B12 B7 -64.4(2) . . . . ?
B10 B9 B12 B7 -100.3(2) . . . . ?
B8 B9 B12 B7 36.16(17) . . . . ?
B4 B9 B12 B11 63.7(2) . . . . ?
B5 B9 B12 B11 -0.7(2) . . . . ?
B10 B9 B12 B11 -36.49(17) . . . . ?
B8 B9 B12 B11 99.9(2) . . . . ?
B4 B9 B12 B8 -36.25(17) . . . . ?
B5 B9 B12 B8 -100.6(2) . . . . ?
B10 B9 B12 B8 -136.41(19) . . . . ?
B4 B9 B12 B10 100.16(19) . . . . ?
B5 B9 B12 B10 35.83(17) . . . . ?
B8 B9 B12 B10 136.41(19) . . . . ?
C2 B11 B12 B7 37.68(18) . . . . ?
B10 B11 B12 B7 138.1(2) . . . . ?
B6 B11 B12 B7 99.74(19) . . . . ?
C2 B11 B12 B9 -63.7(2) . . . . ?
B10 B11 B12 B9 36.74(17) . . . . ?
B7 B11 B12 B9 -101.4(2) . . . . ?
B6 B11 B12 B9 -1.7(2) . . . . ?
C2 B11 B12 B8 0.0(2) . . . . ?
B10 B11 B12 B8 100.5(2) . . . . ?
B7 B11 B12 B8 -37.69(18) . . . . ?
B6 B11 B12 B8 62.1(2) . . . . ?
C2 B11 B12 B10 -100.5(2) . . . . ?
B7 B11 B12 B10 -138.1(2) . . . . ?
B6 B11 B12 B10 -38.40(17) . . . . ?
B3 B8 B12 B7 -40.29(17) . . . . ?
B4 B8 B12 B7 -103.5(2) . . . . ?
B9 B8 B12 B7 -139.56(19) . . . . ?
B7 B8 B12 B9 139.56(19) . . . . ?
B3 B8 B12 B9 99.3(2) . . . . ?
B4 B8 B12 B9 36.03(18) . . . . ?
B7 B8 B12 B11 37.95(18) . . . . ?
B3 B8 B12 B11 -2.3(2) . . . . ?
B4 B8 B12 B11 -65.6(2) . . . . ?
B9 B8 B12 B11 -101.6(2) . . . . ?
B7 B8 B12 B10 100.7(2) . . . . ?
B3 B8 B12 B10 60.4(2) . . . . ?
B4 B8 B12 B10 -2.8(2) . . . . ?
B9 B8 B12 B10 -38.84(18) . . . . ?
B11 B10 B12 B7 -37.42(18) . . . . ?
B6 B10 B12 B7 1.6(3) . . . . ?
B5 B10 B12 B7 65.7(2) . . . . ?
B9 B10 B12 B7 101.7(2) . . . . ?
B11 B10 B12 B9 -139.1(2) . . . . ?
B6 B10 B12 B9 -100.1(2) . . . . ?
B5 B10 B12 B9 -36.04(18) . . . . ?
B6 B10 B12 B11 39.02(18) . . . . ?
B5 B10 B12 B11 103.1(2) . . . . ?
B9 B10 B12 B11 139.1(2) . . . . ?
B11 B10 B12 B8 -100.2(2) . . . . ?
B6 B10 B12 B8 -61.2(2) . . . . ?
B5 B10 B12 B8 2.9(3) . . . . ?
B9 B10 B12 B8 38.91(18) . . . . ?
C22 B103 B104 C21 39.94(16) . . . . ?
B107 B103 B104 C21 101.74(19) . . . . ?
B108 B103 B104 C21 138.33(19) . . . . ?
C22 B103 B104 B108 -98.39(19) . . . . ?
C21 B103 B104 B108 -138.33(19) . . . . ?
B107 B103 B104 B108 -36.59(17) . . . . ?
C22 B103 B104 B109 -59.8(2) . . . . ?
C21 B103 B104 B109 -99.76(19) . . . . ?
B107 B103 B104 B109 2.0(2) . . . . ?
B108 B103 B104 B109 38.57(17) . . . . ?
C22 B103 B104 B105 3.3(2) . . . . ?
C21 B103 B104 B105 -36.68(17) . . . . ?
B107 B103 B104 B105 65.1(2) . . . . ?
B108 B103 B104 B105 101.7(2) . . . . ?
B108 B104 B105 C21 100.78(19) . . . . ?
B103 B104 B105 C21 37.62(17) . . . . ?
B109 B104 B105 C21 138.49(19) . . . . ?
C21 B104 B105 B110 -100.80(19) . . . . ?
B108 B104 B105 B110 0.0(2) . . . . ?
B103 B104 B105 B110 -63.2(2) . . . . ?
B109 B104 B105 B110 37.69(17) . . . . ?
C21 B104 B105 B106 -38.00(17) . . . . ?
B108 B104 B105 B106 62.8(2) . . . . ?
B103 B104 B105 B106 -0.4(2) . . . . ?
B109 B104 B105 B106 100.5(2) . . . . ?
C21 B104 B105 B109 -138.49(19) . . . . ?
B108 B104 B105 B109 -37.71(17) . . . . ?
B103 B104 B105 B109 -100.9(2) . . . . ?
C21 B105 B106 C22 -39.54(17) . . . . ?
B110 B105 B106 C22 98.2(2) . . . . ?
B109 B105 B106 C22 60.1(2) . . . . ?
B104 B105 B106 C22 -2.6(2) . . . . ?
B110 B105 B106 C21 137.8(2) . . . . ?
B109 B105 B106 C21 99.6(2) . . . . ?
B104 B105 B106 C21 36.89(17) . . . . ?
C21 B105 B106 B110 -137.8(2) . . . . ?
B109 B105 B106 B110 -38.16(18) . . . . ?
B104 B105 B106 B110 -100.9(2) . . . . ?
C21 B105 B106 B111 -100.8(2) . . . . ?
B110 B105 B106 B111 36.92(18) . . . . ?
B109 B105 B106 B111 -1.2(2) . . . . ?
B104 B105 B106 B111 -63.9(2) . . . . ?
C21 B103 B107 C22 -38.39(16) . . . . ?
B108 B103 B107 C22 -136.3(2) . . . . ?
B104 B103 B107 C22 -99.98(19) . . . . ?
C22 B103 B107 B111 34.76(16) . . . . ?
C21 B103 B107 B111 -3.6(2) . . . . ?
B108 B103 B107 B111 -101.5(2) . . . . ?
B104 B103 B107 B111 -65.2(2) . . . . ?
C22 B103 B107 B112 98.27(19) . . . . ?
C21 B103 B107 B112 59.9(2) . . . . ?
B108 B103 B107 B112 -38.00(17) . . . . ?
B104 B103 B107 B112 -1.7(2) . . . . ?
C22 B103 B107 B108 136.3(2) . . . . ?
C21 B103 B107 B108 97.9(2) . . . . ?
B104 B103 B107 B108 36.29(17) . . . . ?
C21 B104 B108 B103 -37.50(17) . . . . ?
B109 B104 B108 B103 -136.76(18) . . . . ?
B105 B104 B108 B103 -99.15(19) . . . . ?
C21 B104 B108 B109 99.26(19) . . . . ?
B103 B104 B108 B109 136.76(18) . . . . ?
B105 B104 B108 B109 37.60(17) . . . . ?
C21 B104 B108 B107 -1.2(3) . . . . ?
B103 B104 B108 B107 36.34(18) . . . . ?
B109 B104 B108 B107 -100.4(2) . . . . ?
B105 B104 B108 B107 -62.8(2) . . . . ?
C21 B104 B108 B112 62.4(2) . . . . ?
B103 B104 B108 B112 99.85(19) . . . . ?
B109 B104 B108 B112 -36.91(17) . . . . ?
B105 B104 B108 B112 0.7(2) . . . . ?
C22 B103 B108 B104 101.75(19) . . . . ?
C21 B103 B108 B104 35.87(16) . . . . ?
B107 B103 B108 B104 139.5(2) . . . . ?
C22 B103 B108 B109 63.1(2) . . . . ?
C21 B103 B108 B109 -2.8(2) . . . . ?
B107 B103 B108 B109 100.8(2) . . . . ?
B104 B103 B108 B109 -38.66(17) . . . . ?
C22 B103 B108 B107 -37.75(17) . . . . ?
C21 B103 B108 B107 -103.63(19) . . . . ?
B104 B103 B108 B107 -139.5(2) . . . . ?
C22 B103 B108 B112 0.0(2) . . . . ?
C21 B103 B108 B112 -65.8(2) . . . . ?
B107 B103 B108 B112 37.79(18) . . . . ?
B104 B103 B108 B112 -101.7(2) . . . . ?
C22 B107 B108 B104 1.8(3) . . . . ?
B103 B107 B108 B104 -36.59(19) . . . . ?
B111 B107 B108 B104 63.3(2) . . . . ?
B112 B107 B108 B104 100.8(2) . . . . ?
C22 B107 B108 B103 38.41(17) . . . . ?
B111 B107 B108 B103 99.9(2) . . . . ?
B112 B107 B108 B103 137.4(2) . . . . ?
C22 B107 B108 B109 -62.1(2) . . . . ?
B103 B107 B108 B109 -100.5(2) . . . . ?
B111 B107 B108 B109 -0.6(2) . . . . ?
B112 B107 B108 B109 36.96(18) . . . . ?
C22 B107 B108 B112 -99.0(2) . . . . ?
B103 B107 B108 B112 -137.4(2) . . . . ?
B111 B107 B108 B112 -37.53(18) . . . . ?
B104 B108 B109 B112 -138.76(18) . . . . ?
B103 B108 B109 B112 -100.07(19) . . . . ?
B107 B108 B109 B112 -36.97(18) . . . . ?
B103 B108 B109 B104 38.69(16) . . . . ?
B107 B108 B109 B104 101.79(19) . . . . ?
B112 B108 B109 B104 138.76(18) . . . . ?
B104 B108 B109 B105 -37.67(17) . . . . ?
B103 B108 B109 B105 1.0(2) . . . . ?
B107 B108 B109 B105 64.1(2) . . . . ?
B112 B108 B109 B105 101.09(19) . . . . ?
B104 B108 B109 B110 -100.6(2) . . . . ?
B103 B108 B109 B110 -61.9(2) . . . . ?
B107 B108 B109 B110 1.2(3) . . . . ?
B112 B108 B109 B110 38.20(18) . . . . ?
C21 B104 B109 B112 -64.9(2) . . . . ?
B108 B104 B109 B112 36.97(17) . . . . ?
B103 B104 B109 B112 -1.5(2) . . . . ?
B105 B104 B109 B112 -101.00(19) . . . . ?
C21 B104 B109 B108 -101.90(19) . . . . ?
B103 B104 B109 B108 -38.44(17) . . . . ?
B105 B104 B109 B108 -137.97(18) . . . . ?
C21 B104 B109 B105 36.06(17) . . . . ?
B108 B104 B109 B105 137.97(18) . . . . ?
B103 B104 B109 B105 99.52(19) . . . . ?
C21 B104 B109 B110 -1.4(2) . . . . ?
B108 B104 B109 B110 100.5(2) . . . . ?
B103 B104 B109 B110 62.1(2) . . . . ?
B105 B104 B109 B110 -37.43(18) . . . . ?
C21 B105 B109 B112 64.8(2) . . . . ?
B110 B105 B109 B112 -36.99(18) . . . . ?
B106 B105 B109 B112 0.9(3) . . . . ?
B104 B105 B109 B112 100.9(2) . . . . ?
C21 B105 B109 B108 1.2(2) . . . . ?
B110 B105 B109 B108 -100.6(2) . . . . ?
B106 B105 B109 B108 -62.7(2) . . . . ?
B104 B105 B109 B108 37.26(17) . . . . ?
C21 B105 B109 B104 -36.05(16) . . . . ?
B110 B105 B109 B104 -137.85(19) . . . . ?
B106 B105 B109 B104 -100.0(2) . . . . ?
C21 B105 B109 B110 101.80(19) . . . . ?
B106 B105 B109 B110 37.89(18) . . . . ?
B104 B105 B109 B110 137.85(19) . . . . ?
C22 B106 B110 B105 -101.67(18) . . . . ?
C21 B106 B110 B105 -36.08(17) . . . . ?
B111 B106 B110 B105 -139.03(19) . . . . ?
C22 B106 B110 B111 37.35(16) . . . . ?
C21 B106 B110 B111 102.95(19) . . . . ?
B105 B106 B110 B111 139.03(19) . . . . ?
C22 B106 B110 B112 -0.5(2) . . . . ?
C21 B106 B110 B112 65.1(2) . . . . ?
B111 B106 B110 B112 -37.84(17) . . . . ?
B105 B106 B110 B112 101.19(19) . . . . ?
C22 B106 B110 B109 -63.4(2) . . . . ?
C21 B106 B110 B109 2.2(2) . . . . ?
B111 B106 B110 B109 -100.8(2) . . . . ?
B105 B106 B110 B109 38.27(18) . . . . ?
C21 B105 B110 B106 38.16(17) . . . . ?
B109 B105 B110 B106 137.2(2) . . . . ?
B104 B105 B110 B106 99.8(2) . . . . ?
C21 B105 B110 B111 1.2(2) . . . . ?
B106 B105 B110 B111 -36.97(17) . . . . ?
B109 B105 B110 B111 100.2(2) . . . . ?
B104 B105 B110 B111 62.8(2) . . . . ?
C21 B105 B110 B112 -62.3(2) . . . . ?
B106 B105 B110 B112 -100.5(2) . . . . ?
B109 B105 B110 B112 36.74(17) . . . . ?
B104 B105 B110 B112 -0.7(2) . . . . ?
C21 B105 B110 B109 -99.1(2) . . . . ?
B106 B105 B110 B109 -137.2(2) . . . . ?
B104 B105 B110 B109 -37.41(17) . . . . ?
B112 B109 B110 B106 100.4(2) . . . . ?
B108 B109 B110 B106 62.2(2) . . . . ?
B104 B109 B110 B106 -0.6(3) . . . . ?
B105 B109 B110 B106 -38.34(18) . . . . ?
B112 B109 B110 B105 138.8(2) . . . . ?
B108 B109 B110 B105 100.6(2) . . . . ?
B104 B109 B110 B105 37.78(18) . . . . ?
B112 B109 B110 B111 36.80(18) . . . . ?
B108 B109 B110 B111 -1.4(3) . . . . ?
B104 B109 B110 B111 -64.2(2) . . . . ?
B105 B109 B110 B111 -102.0(2) . . . . ?
B108 B109 B110 B112 -38.20(18) . . . . ?
B104 B109 B110 B112 -101.0(2) . . . . ?
B105 B109 B110 B112 -138.8(2) . . . . ?
B103 B107 B111 C22 -35.23(16) . . . . ?
B112 B107 B111 C22 -135.97(18) . . . . ?
B108 B107 B111 C22 -98.48(19) . . . . ?
C22 B107 B111 B112 135.97(18) . . . . ?
B103 B107 B111 B112 100.74(19) . . . . ?
B108 B107 B111 B112 37.49(18) . . . . ?
C22 B107 B111 B106 35.36(16) . . . . ?
B103 B107 B111 B106 0.1(2) . . . . ?
B112 B107 B111 B106 -100.61(19) . . . . ?
B108 B107 B111 B106 -63.1(2) . . . . ?
C22 B107 B111 B110 98.17(19) . . . . ?
B103 B107 B111 B110 62.9(2) . . . . ?
B112 B107 B111 B110 -37.79(17) . . . . ?
B108 B107 B111 B110 -0.3(2) . . . . ?
C21 B106 B111 C22 38.61(15) . . . . ?
B110 B106 B111 C22 136.43(18) . . . . ?
B105 B106 B111 C22 99.60(19) . . . . ?
C22 B106 B111 B107 -35.24(16) . . . . ?
C21 B106 B111 B107 3.4(2) . . . . ?
B110 B106 B111 B107 101.19(19) . . . . ?
B105 B106 B111 B107 64.4(2) . . . . ?
C22 B106 B111 B112 -98.49(19) . . . . ?
C21 B106 B111 B112 -59.9(2) . . . . ?
B110 B106 B111 B112 37.93(17) . . . . ?
B105 B106 B111 B112 1.1(2) . . . . ?
C22 B106 B111 B110 -136.43(18) . . . . ?
C21 B106 B111 B110 -97.82(18) . . . . ?
B105 B106 B111 B110 -36.83(18) . . . . ?
B106 B110 B111 C22 -37.98(16) . . . . ?
B105 B110 B111 C22 -0.9(2) . . . . ?
B112 B110 B111 C22 99.51(19) . . . . ?
B109 B110 B111 C22 62.8(2) . . . . ?
B106 B110 B111 B107 -99.76(19) . . . . ?
B105 B110 B111 B107 -62.7(2) . . . . ?
B112 B110 B111 B107 37.73(17) . . . . ?
B109 B110 B111 B107 1.1(2) . . . . ?
B106 B110 B111 B112 -137.49(19) . . . . ?
B105 B110 B111 B112 -100.5(2) . . . . ?
B109 B110 B111 B112 -36.68(18) . . . . ?
B105 B110 B111 B106 37.03(17) . . . . ?
B112 B110 B111 B106 137.49(19) . . . . ?
B109 B110 B111 B106 100.8(2) . . . . ?
B108 B109 B112 B107 37.08(17) . . . . ?
B104 B109 B112 B107 0.4(2) . . . . ?
B105 B109 B112 B107 -63.4(2) . . . . ?
B110 B109 B112 B107 -100.2(2) . . . . ?
B108 B109 B112 B111 100.3(2) . . . . ?
B104 B109 B112 B111 63.6(2) . . . . ?
B105 B109 B112 B111 -0.2(3) . . . . ?
B110 B109 B112 B111 -36.96(18) . . . . ?
B104 B109 B112 B108 -36.65(17) . . . . ?
B105 B109 B112 B108 -100.5(2) . . . . ?
B110 B109 B112 B108 -137.25(19) . . . . ?
B108 B109 B112 B110 137.25(19) . . . . ?
B104 B109 B112 B110 100.6(2) . . . . ?
B105 B109 B112 B110 36.73(18) . . . . ?
C22 B107 B112 B109 63.2(2) . . . . ?
B103 B107 B112 B109 0.8(2) . . . . ?
B111 B107 B112 B109 101.2(2) . . . . ?
B108 B107 B112 B109 -37.09(17) . . . . ?
C22 B107 B112 B111 -37.96(16) . . . . ?
B103 B107 B112 B111 -100.36(19) . . . . ?
B108 B107 B112 B111 -138.24(19) . . . . ?
C22 B107 B112 B108 100.28(19) . . . . ?
B103 B107 B112 B108 37.88(17) . . . . ?
B111 B107 B112 B108 138.24(19) . . . . ?
C22 B107 B112 B110 -0.4(2) . . . . ?
B103 B107 B112 B110 -62.8(2) . . . . ?
B111 B107 B112 B110 37.52(17) . . . . ?
B108 B107 B112 B110 -100.72(19) . . . . ?
C22 B111 B112 B109 -62.5(2) . . . . ?
B107 B111 B112 B109 -100.7(2) . . . . ?
B106 B111 B112 B109 -0.5(3) . . . . ?
B110 B111 B112 B109 37.10(18) . . . . ?
C22 B111 B112 B107 38.21(17) . . . . ?
B106 B111 B112 B107 100.2(2) . . . . ?
B110 B111 B112 B107 137.83(19) . . . . ?
C22 B111 B112 B108 0.9(2) . . . . ?
B107 B111 B112 B108 -37.26(18) . . . . ?
B106 B111 B112 B108 62.9(2) . . . . ?
B110 B111 B112 B108 100.6(2) . . . . ?
C22 B111 B112 B110 -99.62(19) . . . . ?
B107 B111 B112 B110 -137.83(19) . . . . ?
B106 B111 B112 B110 -37.64(18) . . . . ?
B104 B108 B112 B109 37.10(17) . . . . ?
B103 B108 B112 B109 100.8(2) . . . . ?
B107 B108 B112 B109 138.6(2) . . . . ?
B104 B108 B112 B107 -101.47(19) . . . . ?
B103 B108 B112 B107 -37.74(18) . . . . ?
B109 B108 B112 B107 -138.6(2) . . . . ?
B104 B108 B112 B111 -64.3(2) . . . . ?
B103 B108 B112 B111 -0.6(2) . . . . ?
B109 B108 B112 B111 -101.4(2) . . . . ?
B107 B108 B112 B111 37.13(18) . . . . ?
B104 B108 B112 B110 -1.1(2) . . . . ?
B103 B108 B112 B110 62.6(2) . . . . ?
B109 B108 B112 B110 -38.21(17) . . . . ?
B107 B108 B112 B110 100.36(19) . . . . ?
B106 B110 B112 B109 -100.8(2) . . . . ?
B105 B110 B112 B109 -37.00(17) . . . . ?
B111 B110 B112 B109 -138.8(2) . . . . ?
B106 B110 B112 B107 0.6(2) . . . . ?
B105 B110 B112 B107 64.3(2) . . . . ?
B111 B110 B112 B107 -37.41(16) . . . . ?
B109 B110 B112 B107 101.35(19) . . . . ?
B106 B110 B112 B111 37.99(17) . . . . ?
B105 B110 B112 B111 101.76(19) . . . . ?
B109 B110 B112 B111 138.8(2) . . . . ?
B106 B110 B112 B108 -62.7(2) . . . . ?
B105 B110 B112 B108 1.1(2) . . . . ?
B111 B110 B112 B108 -100.66(19) . . . . ?
B109 B110 B112 B108 38.10(17) . . . . ?
P1 N1 C1 B5 51.2(4) . . . . ?
P1 N1 C1 B4 134.3(2) . . . . ?
P1 N1 C1 B3 -155.57(19) . . . . ?
P1 N1 C1 B6 -31.5(4) . . . . ?
P1 N1 C1 C2 -95.9(2) . . . . ?
B10 B5 C1 N1 -150.0(2) . . . . ?
B9 B5 C1 N1 146.2(2) . . . . ?
B6 B5 C1 N1 -113.6(3) . . . . ?
B4 B5 C1 N1 110.8(3) . . . . ?
B10 B5 C1 B4 99.1(2) . . . . ?
B9 B5 C1 B4 35.37(18) . . . . ?
B6 B5 C1 B4 135.56(19) . . . . ?
B10 B5 C1 B3 56.7(2) . . . . ?
B9 B5 C1 B3 -7.1(2) . . . . ?
B6 B5 C1 B3 93.07(19) . . . . ?
B4 B5 C1 B3 -42.49(18) . . . . ?
B10 B5 C1 B6 -36.42(17) . . . . ?
B9 B5 C1 B6 -100.2(2) . . . . ?
B4 B5 C1 B6 -135.56(19) . . . . ?
B10 B5 C1 C2 -0.1(2) . . . . ?
B9 B5 C1 C2 -63.9(2) . . . . ?
B6 B5 C1 C2 36.32(14) . . . . ?
B4 B5 C1 C2 -99.23(17) . . . . ?
B3 B4 C1 N1 100.0(2) . . . . ?
B9 B4 C1 N1 -160.7(2) . . . . ?
B8 B4 C1 N1 135.5(2) . . . . ?
B5 B4 C1 N1 -125.3(2) . . . . ?
B3 B4 C1 B5 -134.76(19) . . . . ?
B9 B4 C1 B5 -35.43(18) . . . . ?
B8 B4 C1 B5 -99.3(2) . . . . ?
B9 B4 C1 B3 99.3(2) . . . . ?
B8 B4 C1 B3 35.48(17) . . . . ?
B5 B4 C1 B3 134.76(19) . . . . ?
B3 B4 C1 B6 -92.55(19) . . . . ?
B9 B4 C1 B6 6.8(2) . . . . ?
B8 B4 C1 B6 -57.1(2) . . . . ?
B5 B4 C1 B6 42.20(18) . . . . ?
B3 B4 C1 C2 -34.97(15) . . . . ?
B9 B4 C1 C2 64.36(19) . . . . ?
B8 B4 C1 C2 0.5(2) . . . . ?
B5 B4 C1 C2 99.79(17) . . . . ?
C2 B3 C1 N1 108.0(2) . . . . ?
B8 B3 C1 N1 -150.34(19) . . . . ?
B4 B3 C1 N1 -115.2(2) . . . . ?
B7 B3 C1 N1 146.0(2) . . . . ?
C2 B3 C1 B5 -93.09(19) . . . . ?
B8 B3 C1 B5 8.5(2) . . . . ?
B4 B3 C1 B5 43.64(18) . . . . ?
B7 B3 C1 B5 -55.2(2) . . . . ?
C2 B3 C1 B4 -136.73(18) . . . . ?
B8 B3 C1 B4 -35.12(18) . . . . ?
B7 B3 C1 B4 -98.8(2) . . . . ?
C2 B3 C1 B6 -27.91(16) . . . . ?
B8 B3 C1 B6 73.7(2) . . . . ?
B4 B3 C1 B6 108.82(19) . . . . ?
B7 B3 C1 B6 10.0(2) . . . . ?
B8 B3 C1 C2 101.61(19) . . . . ?
B4 B3 C1 C2 136.73(18) . . . . ?
B7 B3 C1 C2 37.92(17) . . . . ?
C2 B6 C1 N1 -100.6(2) . . . . ?
B10 B6 C1 N1 159.3(2) . . . . ?
B5 B6 C1 N1 123.8(2) . . . . ?
B11 B6 C1 N1 -137.8(2) . . . . ?
C2 B6 C1 B5 135.58(18) . . . . ?
B10 B6 C1 B5 35.53(17) . . . . ?
B11 B6 C1 B5 98.4(2) . . . . ?
C2 B6 C1 B4 92.42(18) . . . . ?
B10 B6 C1 B4 -7.6(2) . . . . ?
B5 B6 C1 B4 -43.16(18) . . . . ?
B11 B6 C1 B4 55.3(2) . . . . ?
C2 B6 C1 B3 27.59(16) . . . . ?
B10 B6 C1 B3 -72.5(2) . . . . ?
B5 B6 C1 B3 -107.99(18) . . . . ?
B11 B6 C1 B3 -9.6(2) . . . . ?
B10 B6 C1 C2 -100.05(18) . . . . ?
B5 B6 C1 C2 -135.58(18) . . . . ?
B11 B6 C1 C2 -37.15(16) . . . . ?
B10 B11 C2 B3 -60.9(2) . . . . ?
B12 B11 C2 B3 2.6(2) . . . . ?
B7 B11 C2 B3 40.70(19) . . . . ?
B6 B11 C2 B3 -98.3(2) . . . . ?
B10 B11 C2 B7 -101.6(2) . . . . ?
B12 B11 C2 B7 -38.12(18) . . . . ?
B6 B11 C2 B7 -139.02(19) . . . . ?
B10 B11 C2 B6 37.43(16) . . . . ?
B12 B11 C2 B6 100.9(2) . . . . ?
B7 B11 C2 B6 139.02(19) . . . . ?
B10 B11 C2 S1 145.26(17) . . . . ?
B12 B11 C2 S1 -151.28(17) . . . . ?
B7 B11 C2 S1 -113.2(2) . . . . ?
B6 B11 C2 S1 107.8(2) . . . . ?
B10 B11 C2 C1 0.9(2) . . . . ?
B12 B11 C2 C1 64.4(2) . . . . ?
B7 B11 C2 C1 102.49(18) . . . . ?
B6 B11 C2 C1 -36.52(15) . . . . ?
C1 B3 C2 B11 97.94(19) . . . . ?
B8 B3 C2 B11 -4.1(2) . . . . ?
B4 B3 C2 B11 59.9(2) . . . . ?
B7 B3 C2 B11 -40.71(19) . . . . ?
C1 B3 C2 B7 138.65(18) . . . . ?
B8 B3 C2 B7 36.63(18) . . . . ?
B4 B3 C2 B7 100.6(2) . . . . ?
C1 B3 C2 B6 29.46(17) . . . . ?
B8 B3 C2 B6 -72.6(2) . . . . ?
B4 B3 C2 B6 -8.6(2) . . . . ?
B7 B3 C2 B6 -109.19(19) . . . . ?
C1 B3 C2 S1 -104.48(16) . . . . ?
B8 B3 C2 S1 153.49(15) . . . . ?
B4 B3 C2 S1 -142.51(17) . . . . ?
B7 B3 C2 S1 116.87(18) . . . . ?
B8 B3 C2 C1 -102.03(19) . . . . ?
B4 B3 C2 C1 -38.03(16) . . . . ?
B7 B3 C2 C1 -138.65(18) . . . . ?
B8 B7 C2 B11 101.6(2) . . . . ?
B12 B7 C2 B11 38.11(18) . . . . ?
B3 B7 C2 B11 138.2(2) . . . . ?
B8 B7 C2 B3 -36.61(17) . . . . ?
B12 B7 C2 B3 -100.1(2) . . . . ?
B11 B7 C2 B3 -138.2(2) . . . . ?
B8 B7 C2 B6 61.3(2) . . . . ?
B12 B7 C2 B6 -2.2(3) . . . . ?
B11 B7 C2 B6 -40.30(19) . . . . ?
B3 B7 C2 B6 97.9(2) . . . . ?
B8 B7 C2 S1 -139.05(17) . . . . ?
B12 B7 C2 S1 157.50(17) . . . . ?
B11 B7 C2 S1 119.4(2) . . . . ?
B3 B7 C2 S1 -102.44(19) . . . . ?
B8 B7 C2 C1 -0.5(2) . . . . ?
B12 B7 C2 C1 -64.0(2) . . . . ?
B11 B7 C2 C1 -102.11(18) . . . . ?
B3 B7 C2 C1 36.06(15) . . . . ?
C1 B6 C2 B11 -137.93(18) . . . . ?
B10 B6 C2 B11 -37.01(17) . . . . ?
B5 B6 C2 B11 -99.7(2) . . . . ?
C1 B6 C2 B3 -29.51(17) . . . . ?
B10 B6 C2 B3 71.4(2) . . . . ?
B5 B6 C2 B3 8.7(2) . . . . ?
B11 B6 C2 B3 108.4(2) . . . . ?
C1 B6 C2 B7 -97.76(19) . . . . ?
B10 B6 C2 B7 3.2(2) . . . . ?
B5 B6 C2 B7 -59.5(2) . . . . ?
B11 B6 C2 B7 40.17(19) . . . . ?
C1 B6 C2 S1 101.62(17) . . . . ?
B10 B6 C2 S1 -157.46(16) . . . . ?
B5 B6 C2 S1 139.83(17) . . . . ?
B11 B6 C2 S1 -120.45(19) . . . . ?
B10 B6 C2 C1 100.93(18) . . . . ?
B5 B6 C2 C1 38.21(16) . . . . ?
B11 B6 C2 C1 137.93(18) . . . . ?
Pd1 S1 C2 B11 145.51(18) . . . . ?
Pd1 S1 C2 B3 -8.28(15) . . . . ?
Pd1 S1 C2 B7 64.88(17) . . . . ?
Pd1 S1 C2 B6 -136.34(16) . . . . ?
Pd1 S1 C2 C1 -71.73(12) . . . . ?
N1 P1 C3 C8 -160.38(19) . . . . ?
C15 P1 C3 C8 -33.5(2) . . . . ?
C9 P1 C3 C8 82.2(2) . . . . ?
N1 P1 C3 C4 23.5(2) . . . . ?
C15 P1 C3 C4 150.31(17) . . . . ?
C9 P1 C3 C4 -93.92(19) . . . . ?
C8 C3 C4 C5 -0.9(3) . . . . ?
P1 C3 C4 C5 175.40(18) . . . . ?
C3 C4 C5 C6 0.3(4) . . . . ?
C4 C5 C6 C7 0.7(4) . . . . ?
C5 C6 C7 C8 -1.0(4) . . . . ?
C4 C3 C8 C7 0.5(3) . . . . ?
P1 C3 C8 C7 -175.55(18) . . . . ?
C6 C7 C8 C3 0.4(4) . . . . ?
N1 P1 C9 C10 -166.61(17) . . . . ?
C15 P1 C9 C10 64.2(2) . . . . ?
C3 P1 C9 C10 -53.07(19) . . . . ?
N1 P1 C9 C14 8.2(2) . . . . ?
C15 P1 C9 C14 -121.01(18) . . . . ?
C3 P1 C9 C14 121.70(18) . . . . ?
C14 C9 C10 C11 -1.7(3) . . . . ?
P1 C9 C10 C11 173.09(17) . . . . ?
C9 C10 C11 C12 0.5(3) . . . . ?
C10 C11 C12 C13 1.9(4) . . . . ?
C11 C12 C13 C14 -3.0(4) . . . . ?
C12 C13 C14 C9 1.7(3) . . . . ?
C10 C9 C14 C13 0.6(3) . . . . ?
P1 C9 C14 C13 -174.23(17) . . . . ?
N1 P1 C15 C16 70.2(2) . . . . ?
C9 P1 C15 C16 -163.98(18) . . . . ?
C3 P1 C15 C16 -50.0(2) . . . . ?
N1 P1 C15 C20 -95.63(19) . . . . ?
C9 P1 C15 C20 30.2(2) . . . . ?
C3 P1 C15 C20 144.15(18) . . . . ?
C20 C15 C16 C17 1.6(3) . . . . ?
P1 C15 C16 C17 -164.18(17) . . . . ?
C15 C16 C17 C18 -0.8(3) . . . . ?
C16 C17 C18 C19 -0.9(3) . . . . ?
C17 C18 C19 C20 1.7(4) . . . . ?
C18 C19 C20 C15 -0.9(3) . . . . ?
C16 C15 C20 C19 -0.8(3) . . . . ?
P1 C15 C20 C19 164.88(17) . . . . ?
P2 N2 C21 B105 31.6(4) . . . . ?
P2 N2 C21 B104 112.9(3) . . . . ?
P2 N2 C21 B103 -176.84(18) . . . . ?
P2 N2 C21 B106 -47.0(3) . . . . ?
P2 N2 C21 C22 -113.0(2) . . . . ?
B110 B105 C21 N2 -147.9(2) . . . . ?
B106 B105 C21 N2 -110.2(2) . . . . ?
B109 B105 C21 N2 148.8(2) . . . . ?
B104 B105 C21 N2 112.2(2) . . . . ?
B110 B105 C21 B104 100.0(2) . . . . ?
B106 B105 C21 B104 137.62(19) . . . . ?
B109 B105 C21 B104 36.60(16) . . . . ?
B110 B105 C21 B103 60.3(2) . . . . ?
B106 B105 C21 B103 97.94(18) . . . . ?
B109 B105 C21 B103 -3.1(2) . . . . ?
B104 B105 C21 B103 -39.68(17) . . . . ?
B110 B105 C21 B106 -37.62(17) . . . . ?
B109 B105 C21 B106 -101.02(19) . . . . ?
B104 B105 C21 B106 -137.62(19) . . . . ?
B110 B105 C21 C22 -0.9(2) . . . . ?
B106 B105 C21 C22 36.71(16) . . . . ?
B109 B105 C21 C22 -64.31(19) . . . . ?
B104 B105 C21 C22 -100.91(17) . . . . ?
B108 B104 C21 N2 137.5(2) . . . . ?
B103 B104 C21 N2 100.2(2) . . . . ?
B109 B104 C21 N2 -159.0(2) . . . . ?
B105 B104 C21 N2 -122.1(2) . . . . ?
B108 B104 C21 B105 -100.4(2) . . . . ?
B103 B104 C21 B105 -137.70(19) . . . . ?
B109 B104 C21 B105 -36.84(18) . . . . ?
B108 B104 C21 B103 37.34(18) . . . . ?
B109 B104 C21 B103 100.9(2) . . . . ?
B105 B104 C21 B103 137.70(19) . . . . ?
B108 B104 C21 B106 -60.7(2) . . . . ?
B103 B104 C21 B106 -98.01(19) . . . . ?
B109 B104 C21 B106 2.8(2) . . . . ?
B105 B104 C21 B106 39.69(18) . . . . ?
B108 B104 C21 C22 0.1(2) . . . . ?
B103 B104 C21 C22 -37.26(16) . . . . ?
B109 B104 C21 C22 63.6(2) . . . . ?
B105 B104 C21 C22 100.44(18) . . . . ?
C22 B103 C21 N2 106.75(18) . . . . ?
B107 B103 C21 N2 143.14(18) . . . . ?
B108 B103 C21 N2 -153.19(17) . . . . ?
B104 B103 C21 N2 -116.5(2) . . . . ?
C22 B103 C21 B105 -96.35(17) . . . . ?
B107 B103 C21 B105 -60.0(2) . . . . ?
B108 B103 C21 B105 3.7(2) . . . . ?
B104 B103 C21 B105 40.38(17) . . . . ?
C22 B103 C21 B104 -136.73(18) . . . . ?
B107 B103 C21 B104 -100.3(2) . . . . ?
B108 B103 C21 B104 -36.67(16) . . . . ?
C22 B103 C21 B106 -30.72(16) . . . . ?
B107 B103 C21 B106 5.7(2) . . . . ?
B108 B103 C21 B106 69.34(19) . . . . ?
B104 B103 C21 B106 106.01(19) . . . . ?
B107 B103 C21 C22 36.40(15) . . . . ?
B108 B103 C21 C22 100.06(18) . . . . ?
B104 B103 C21 C22 136.73(18) . . . . ?
C22 B106 C21 N2 -101.4(2) . . . . ?
B110 B106 C21 N2 158.8(2) . . . . ?
B111 B106 C21 N2 -137.9(2) . . . . ?
B105 B106 C21 N2 121.5(2) . . . . ?
C22 B106 C21 B105 137.03(18) . . . . ?
B110 B106 C21 B105 37.24(18) . . . . ?
B111 B106 C21 B105 100.6(2) . . . . ?
C22 B106 C21 B104 96.61(18) . . . . ?
B110 B106 C21 B104 -3.2(2) . . . . ?
B111 B106 C21 B104 60.1(2) . . . . ?
B105 B106 C21 B104 -40.42(18) . . . . ?
C22 B106 C21 B103 30.92(16) . . . . ?
B110 B106 C21 B103 -68.9(2) . . . . ?
B111 B106 C21 B103 -5.6(2) . . . . ?
B105 B106 C21 B103 -106.12(19) . . . . ?
B110 B106 C21 C22 -99.79(19) . . . . ?
B111 B106 C21 C22 -36.47(15) . . . . ?
B105 B106 C21 C22 -137.03(18) . . . . ?
B112 B111 C22 B107 -38.80(17) . . . . ?
B106 B111 C22 B107 -139.90(17) . . . . ?
B110 B111 C22 B107 -101.70(18) . . . . ?
B107 B111 C22 B106 139.90(17) . . . . ?
B112 B111 C22 B106 101.10(19) . . . . ?
B110 B111 C22 B106 38.19(16) . . . . ?
B107 B111 C22 B103 37.83(18) . . . . ?
B112 B111 C22 B103 -1.0(2) . . . . ?
B106 B111 C22 B103 -102.06(19) . . . . ?
B110 B111 C22 B103 -63.9(2) . . . . ?
B107 B111 C22 S2 -116.2(2) . . . . ?
B112 B111 C22 S2 -154.96(17) . . . . ?
B106 B111 C22 S2 103.9(2) . . . . ?
B110 B111 C22 S2 142.14(18) . . . . ?
B107 B111 C22 C21 102.09(17) . . . . ?
B112 B111 C22 C21 63.3(2) . . . . ?
B106 B111 C22 C21 -37.81(15) . . . . ?
B110 B111 C22 C21 0.4(2) . . . . ?
B103 B107 C22 B111 140.31(19) . . . . ?
B112 B107 C22 B111 38.83(16) . . . . ?
B108 B107 C22 B111 101.7(2) . . . . ?
B103 B107 C22 B106 101.62(19) . . . . ?
B111 B107 C22 B106 -38.69(17) . . . . ?
B112 B107 C22 B106 0.1(2) . . . . ?
B108 B107 C22 B106 63.0(2) . . . . ?
B111 B107 C22 B103 -140.31(19) . . . . ?
B112 B107 C22 B103 -101.48(19) . . . . ?
B108 B107 C22 B103 -38.58(18) . . . . ?
B103 B107 C22 S2 -100.1(2) . . . . ?
B111 B107 C22 S2 119.6(2) . . . . ?
B112 B107 C22 S2 158.39(15) . . . . ?
B108 B107 C22 S2 -138.72(17) . . . . ?
B103 B107 C22 C21 36.81(17) . . . . ?
B111 B107 C22 C21 -103.50(18) . . . . ?
B112 B107 C22 C21 -64.7(2) . . . . ?
B108 B107 C22 C21 -1.8(2) . . . . ?
C21 B106 C22 B111 -138.40(17) . . . . ?
B110 B106 C22 B111 -38.41(16) . . . . ?
B105 B106 C22 B111 -101.32(19) . . . . ?
C21 B106 C22 B107 -99.78(17) . . . . ?
B110 B106 C22 B107 0.2(2) . . . . ?
B111 B106 C22 B107 38.62(17) . . . . ?
B105 B106 C22 B107 -62.7(2) . . . . ?
C21 B106 C22 B103 -32.26(17) . . . . ?
B110 B106 C22 B103 67.7(2) . . . . ?
B111 B106 C22 B103 106.14(19) . . . . ?
B105 B106 C22 B103 4.8(2) . . . . ?
C21 B106 C22 S2 99.78(16) . . . . ?
B110 B106 C22 S2 -160.22(14) . . . . ?
B111 B106 C22 S2 -121.81(17) . . . . ?
B105 B106 C22 S2 136.87(16) . . . . ?
B110 B106 C22 C21 99.99(17) . . . . ?
B111 B106 C22 C21 138.40(17) . . . . ?
B105 B106 C22 C21 37.09(16) . . . . ?
C21 B103 C22 B111 100.83(19) . . . . ?
B107 B103 C22 B111 -38.10(19) . . . . ?
B108 B103 C22 B111 0.6(2) . . . . ?
B104 B103 C22 B111 63.2(2) . . . . ?
C21 B103 C22 B107 138.93(18) . . . . ?
B108 B103 C22 B107 38.69(18) . . . . ?
B104 B103 C22 B107 101.3(2) . . . . ?
C21 B103 C22 B106 32.51(17) . . . . ?
B107 B103 C22 B106 -106.4(2) . . . . ?
B108 B103 C22 B106 -67.7(2) . . . . ?
B104 B103 C22 B106 -5.1(2) . . . . ?
C21 B103 C22 S2 -101.14(16) . . . . ?
B107 B103 C22 S2 119.93(18) . . . . ?
B108 B103 C22 S2 158.62(15) . . . . ?
B104 B103 C22 S2 -138.74(16) . . . . ?
B107 B103 C22 C21 -138.93(18) . . . . ?
B108 B103 C22 C21 -100.24(19) . . . . ?
B104 B103 C22 C21 -37.60(16) . . . . ?
Pd1 S2 C22 B111 15.8(2) . . . . ?
Pd1 S2 C22 B107 -66.15(19) . . . . ?
Pd1 S2 C22 B106 91.45(15) . . . . ?
Pd1 S2 C22 B103 -138.02(13) . . . . ?
Pd1 S2 C22 C21 157.41(11) . . . . ?
N2 C21 C22 B111 152.74(19) . . . . ?
B105 C21 C22 B111 0.3(2) . . . . ?
B104 C21 C22 B111 -66.2(2) . . . . ?
B103 C21 C22 B111 -105.32(19) . . . . ?
B106 C21 C22 B111 39.10(17) . . . . ?
N2 C21 C22 B107 -140.0(2) . . . . ?
B105 C21 C22 B107 67.6(2) . . . . ?
B104 C21 C22 B107 1.1(2) . . . . ?
B103 C21 C22 B107 -38.03(18) . . . . ?
B106 C21 C22 B107 106.39(19) . . . . ?
N2 C21 C22 B106 113.6(2) . . . . ?
B105 C21 C22 B106 -38.76(17) . . . . ?
B104 C21 C22 B106 -105.29(19) . . . . ?
B103 C21 C22 B106 -144.42(19) . . . . ?
N2 C21 C22 B103 -101.9(2) . . . . ?
B105 C21 C22 B103 105.65(19) . . . . ?
B104 C21 C22 B103 39.13(17) . . . . ?
B106 C21 C22 B103 144.42(19) . . . . ?
N2 C21 C22 S2 3.9(2) . . . . ?
B105 C21 C22 S2 -148.48(15) . . . . ?
B104 C21 C22 S2 144.99(15) . . . . ?
B103 C21 C22 S2 105.86(17) . . . . ?
B106 C21 C22 S2 -109.72(17) . . . . ?
N2 P2 C23 C24 15.1(2) . . . . ?
C35 P2 C23 C24 -105.62(18) . . . . ?
C29 P2 C23 C24 142.28(18) . . . . ?
N2 P2 C23 C28 -162.17(17) . . . . ?
C35 P2 C23 C28 77.2(2) . . . . ?
C29 P2 C23 C28 -34.9(2) . . . . ?
C28 C23 C24 C25 -1.1(3) . . . . ?
P2 C23 C24 C25 -178.33(16) . . . . ?
C23 C24 C25 C26 0.9(3) . . . . ?
C24 C25 C26 C27 -0.5(3) . . . . ?
C25 C26 C27 C28 0.1(3) . . . . ?
C26 C27 C28 C23 -0.3(3) . . . . ?
C24 C23 C28 C27 0.7(3) . . . . ?
P2 C23 C28 C27 177.96(17) . . . . ?
N2 P2 C29 C34 -126.1(2) . . . . ?
C35 P2 C29 C34 0.2(2) . . . . ?
C23 P2 C29 C34 114.7(2) . . . . ?
N2 P2 C29 C30 56.9(2) . . . . ?
C35 P2 C29 C30 -176.80(18) . . . . ?
C23 P2 C29 C30 -62.27(19) . . . . ?
C34 C29 C30 C31 0.5(3) . . . . ?
P2 C29 C30 C31 177.58(18) . . . . ?
C29 C30 C31 C32 -0.8(4) . . . . ?
C30 C31 C32 C33 0.3(4) . . . . ?
C31 C32 C33 C34 0.5(4) . . . . ?
C30 C29 C34 C33 0.3(4) . . . . ?
P2 C29 C34 C33 -176.63(18) . . . . ?
C32 C33 C34 C29 -0.7(4) . . . . ?
N2 P2 C35 C40 29.3(2) . . . . ?
C29 P2 C35 C40 -101.8(2) . . . . ?
C23 P2 C35 C40 147.5(2) . . . . ?
N2 P2 C35 C36 -154.8(2) . . . . ?
C29 P2 C35 C36 74.1(2) . . . . ?
C23 P2 C35 C36 -36.7(2) . . . . ?
C40 C35 C36 C37 2.0(4) . . . . ?
P2 C35 C36 C37 -173.76(19) . . . . ?
C35 C36 C37 C38 0.8(4) . . . . ?
C36 C37 C38 C39 -2.7(4) . . . . ?
C37 C38 C39 C40 1.8(5) . . . . ?
C36 C35 C40 C39 -3.0(4) . . . . ?
P2 C35 C40 C39 173.0(2) . . . . ?
C38 C39 C40 C35 1.1(5) . . . . ?
C47 P3 C41 C46 2.9(2) . . . . ?
C53 P3 C41 C46 -106.9(2) . . . . ?
Pd1 P3 C41 C46 124.36(17) . . . . ?
C47 P3 C41 C42 -176.17(18) . . . . ?
C53 P3 C41 C42 74.0(2) . . . . ?
Pd1 P3 C41 C42 -54.74(19) . . . . ?
C46 C41 C42 C43 1.7(3) . . . . ?
P3 C41 C42 C43 -179.14(18) . . . . ?
C41 C42 C43 C44 -1.5(4) . . . . ?
C42 C43 C44 C45 0.0(4) . . . . ?
C43 C44 C45 C46 1.1(4) . . . . ?
C42 C41 C46 C45 -0.6(3) . . . . ?
P3 C41 C46 C45 -179.69(18) . . . . ?
C44 C45 C46 C41 -0.8(4) . . . . ?
C41 P3 C47 C48 100.77(19) . . . . ?
C53 P3 C47 C48 -147.94(18) . . . . ?
Pd1 P3 C47 C48 -20.41(19) . . . . ?
C41 P3 C47 C52 -75.37(18) . . . . ?
C53 P3 C47 C52 35.92(19) . . . . ?
Pd1 P3 C47 C52 163.44(15) . . . . ?
C52 C47 C48 C49 0.8(3) . . . . ?
P3 C47 C48 C49 -175.37(17) . . . . ?
C47 C48 C49 C50 -1.1(3) . . . . ?
C48 C49 C50 C51 0.7(4) . . . . ?
C49 C50 C51 C52 0.1(3) . . . . ?
C50 C51 C52 C47 -0.5(3) . . . . ?
C48 C47 C52 C51 0.1(3) . . . . ?
P3 C47 C52 C51 176.25(16) . . . . ?
C47 P3 C53 C58 -136.6(2) . . . . ?
C41 P3 C53 C58 -26.2(2) . . . . ?
Pd1 P3 C53 C58 99.2(2) . . . . ?
C47 P3 C53 C54 44.2(2) . . . . ?
C41 P3 C53 C54 154.68(18) . . . . ?
Pd1 P3 C53 C54 -79.97(19) . . . . ?
C58 C53 C54 C55 1.5(4) . . . . ?
P3 C53 C54 C55 -179.30(19) . . . . ?
C53 C54 C55 C56 -1.5(4) . . . . ?
C54 C55 C56 C57 0.2(4) . . . . ?
C55 C56 C57 C58 1.0(4) . . . . ?
C54 C53 C58 C57 -0.3(4) . . . . ?
P3 C53 C58 C57 -179.40(19) . . . . ?
C56 C57 C58 C53 -1.0(4) . . . . ?

_refine_diff_density_max         0.583
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.088

####################################################################### 
# 
# 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_PtL2
_database_code_depnum_ccdc_archive 'CCDC 1512405'
_audit_update_record             
;
2016-10-27 deposited with the CCDC.
2017-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 H56 B10 N P3 Pt S2'
_chemical_formula_weight         1215.24

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   20.8339(8)
_cell_length_b                   12.4463(5)
_cell_length_c                   20.9452(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5431.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9723
_cell_measurement_theta_min      2.505
_cell_measurement_theta_max      27.37

_exptl_crystal_description       Plate
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_F_000             2440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    2.789
_shelx_estimated_absorpt_T_min   0.605
_shelx_estimated_absorpt_T_max   0.808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8729
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
 Sheldrick, G.M. SADABS: Program for absorption correction
 using area detector data. University of Göttingen, Germany, 1996.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker X8 Kappa APEXII'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            89412
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.903
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             12439
_reflns_number_gt                11105
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.943
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.995

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BRUKER APEX2'
_computing_cell_refinement       'BRUKER APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXT-2014
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0192P)²+7.5723P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4846 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.005(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12439
_refine_ls_number_parameters     686
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0282
_refine_ls_wR_factor_ref         0.0640
_refine_ls_wR_factor_gt          0.0620
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.15342(2) 0.02332(2) 0.32818(2) 0.01343(5) Uani 1 1 d . . . . .
S1 S 0.25425(6) 0.10877(11) 0.33404(9) 0.0165(3) Uani 1 1 d . . . . .
S2 S 0.36548(13) -0.2052(2) 0.61987(12) 0.0316(6) Uani 0.75 1 d D . P A 1
S2A S 0.4087(3) -0.0316(6) 0.4100(3) 0.0310(15) Uani 0.25 1 d D . P B 2
P1 P 0.27984(7) -0.06919(13) 0.50918(7) 0.0152(3) Uani 1 1 d . . . . .
P2 P 0.18122(7) -0.07061(14) 0.23513(7) 0.0173(3) Uani 1 1 d . . . . .
P3 P 0.05220(6) -0.03161(12) 0.34487(6) 0.0153(3) Uani 1 1 d . . . . .
N1 N 0.2273(3) -0.0055(4) 0.4676(2) 0.0167(12) Uani 1 1 d . . . . .
B3 B 0.1493(3) 0.1284(6) 0.4079(3) 0.0163(13) Uani 1 1 d . . . . .
B4 B 0.1335(3) 0.1337(6) 0.4932(3) 0.0172(14) Uani 1 1 d . . . . .
H4 H 0.0993 0.0757 0.5158 0.021 Uiso 1 1 calc R U . . .
B5 B 0.2058(3) 0.1800(5) 0.5313(3) 0.0167(13) Uani 1 1 d . . . . .
H5 H 0.2203 0.1529 0.5802 0.020 Uiso 1 1 calc R U . . .
B6 B 0.2632(3) 0.2043(6) 0.4696(3) 0.0187(14) Uani 1 1 d . . . . .
H6 H 0.3159 0.1894 0.4755 0.022 Uiso 1 1 calc R U . . .
B7 B 0.1628(3) 0.2663(6) 0.3861(3) 0.0194(14) Uani 1 1 d . . . . .
H7 H 0.1481 0.2959 0.3377 0.023 Uiso 1 1 calc R U . . .
B8 B 0.1053(3) 0.2375(6) 0.4438(3) 0.0193(14) Uani 1 1 d . . . . .
H8 H 0.0528 0.2476 0.4340 0.023 Uiso 1 1 calc R U . . .
B9 B 0.1406(4) 0.2674(7) 0.5195(4) 0.0225(17) Uani 1 1 d . . . . .
H9 H 0.1112 0.2974 0.5606 0.027 Uiso 1 1 calc R U . . .
B10 B 0.2224(4) 0.3139(6) 0.5053(4) 0.0218(17) Uani 1 1 d . . . . .
H10 H 0.2477 0.3735 0.5365 0.026 Uiso 1 1 calc R U . . .
B11 B 0.2345(3) 0.3122(6) 0.4223(3) 0.0185(14) Uani 1 1 d . . . . .
H11 H 0.2676 0.3705 0.3984 0.022 Uiso 1 1 calc R U . . .
B12 B 0.1584(3) 0.3515(6) 0.4532(3) 0.0206(14) Uani 1 1 d . . . . .
H12 H 0.1408 0.4364 0.4508 0.025 Uiso 1 1 calc R U . . .
C1 C 0.2084(3) 0.0984(5) 0.4686(3) 0.0145(11) Uani 1 1 d . . . . .
C2 C 0.2244(3) 0.1830(5) 0.4000(3) 0.0155(12) Uani 1 1 d . . . . .
C3 C 0.2496(3) -0.1120(5) 0.5873(3) 0.0185(12) Uani 1 1 d . . . . .
C4 C 0.2862(3) -0.1653(6) 0.6346(3) 0.0235(16) Uani 0.75 1 d D . P A 1
C4A C 0.2862(3) -0.1653(6) 0.6346(3) 0.0235(16) Uani 0.25 1 d . . P A 2
H4A H 0.3305 -0.1794 0.6278 0.028 Uiso 0.25 1 calc R U P A 2
C5 C 0.2569(3) -0.1968(5) 0.6908(3) 0.0258(14) Uani 1 1 d . . . . .
H5A H 0.2814 -0.2329 0.7226 0.031 Uiso 1 1 calc R U . A 1
C6 C 0.1921(3) -0.1764(6) 0.7016(3) 0.0280(15) Uani 1 1 d . . . . .
H6A H 0.1727 -0.1975 0.7407 0.034 Uiso 1 1 calc R U . . .
C7 C 0.1559(3) -0.1253(6) 0.6552(3) 0.0272(14) Uani 1 1 d . . . . .
H7A H 0.1116 -0.1122 0.6623 0.033 Uiso 1 1 calc R U . . .
C8 C 0.1843(3) -0.0931(5) 0.5983(3) 0.0209(13) Uani 1 1 d . . . . .
H8A H 0.1593 -0.0580 0.5666 0.025 Uiso 1 1 calc R U . . .
C9 C 0.3995(8) -0.174(2) 0.6858(8) 0.127(8) Uani 0.75 1 d D U P A 1
H9A H 0.3912 -0.0986 0.6956 0.190 Uiso 0.75 1 calc R U P A 1
H9B H 0.4459 -0.1861 0.6822 0.190 Uiso 0.75 1 calc R U P A 1
H9C H 0.3823 -0.2195 0.7201 0.190 Uiso 0.75 1 calc R U P A 1
C9A C 0.475(2) -0.012(6) 0.376(4) 0.16(3) Uani 0.25 1 d D U P B 2
H9A1 H 0.4723 -0.0358 0.3310 0.244 Uiso 0.25 1 calc R U P B 2
H9A2 H 0.4857 0.0647 0.3768 0.244 Uiso 0.25 1 calc R U P B 2
H9A3 H 0.5088 -0.0529 0.3975 0.244 Uiso 0.25 1 calc R U P B 2
C10 C 0.3558(3) -0.0031(6) 0.5254(3) 0.0206(14) Uani 1 1 d . . . . .
C11 C 0.4054(3) 0.0017(6) 0.4807(4) 0.0369(19) Uani 0.75 1 d D . P C 1
H11A H 0.4002 -0.0304 0.4398 0.044 Uiso 0.75 1 calc R U P C 1
C11A C 0.4054(3) 0.0017(6) 0.4807(4) 0.0369(19) Uani 0.25 1 d . . P B 2
C12 C 0.4612(4) 0.0527(7) 0.4960(6) 0.067(3) Uani 1 1 d . U . . .
H12A H 0.4944 0.0552 0.4649 0.080 Uiso 1 1 calc R U . C 1
C13 C 0.4715(4) 0.0986(8) 0.5517(7) 0.076(3) Uani 1 1 d . U . . .
H13 H 0.5116 0.1314 0.5610 0.091 Uiso 1 1 calc R U . . .
C14 C 0.4237(4) 0.0981(7) 0.5956(5) 0.060(3) Uani 1 1 d . . . . .
H14 H 0.4301 0.1328 0.6355 0.072 Uiso 1 1 calc R U . . .
C15 C 0.3651(3) 0.0475(6) 0.5831(4) 0.0323(16) Uani 1 1 d . . . . .
H15 H 0.3320 0.0480 0.6143 0.039 Uiso 1 1 calc R U . . .
C16 C 0.2945(3) -0.1915(5) 0.4655(3) 0.0193(12) Uani 1 1 d . . . . .
C17 C 0.2957(4) -0.2915(6) 0.4922(3) 0.0362(17) Uani 1 1 d . . . . .
H17 H 0.2874 -0.2983 0.5366 0.043 Uiso 1 1 calc R U . . .
C18 C 0.3085(4) -0.3841(6) 0.4572(4) 0.0418(19) Uani 1 1 d . . . . .
H18 H 0.3082 -0.4526 0.4772 0.050 Uiso 1 1 calc R U . . .
C19 C 0.3214(3) -0.3749(6) 0.3932(3) 0.0316(16) Uani 1 1 d . . . . .
H19 H 0.3314 -0.4370 0.3688 0.038 Uiso 1 1 calc R U . . .
C20 C 0.3197(4) -0.2760(6) 0.3647(3) 0.040(2) Uani 1 1 d . . . . .
H20 H 0.3283 -0.2702 0.3203 0.048 Uiso 1 1 calc R U . . .
C21 C 0.3058(3) -0.1842(6) 0.3994(3) 0.0300(16) Uani 1 1 d . . . . .
H21 H 0.3039 -0.1164 0.3787 0.036 Uiso 1 1 calc R U . . .
C22 C 0.2547(3) -0.0240(5) 0.1974(3) 0.0211(14) Uani 1 1 d . . . . .
C23 C 0.3135(3) -0.0387(6) 0.2300(3) 0.0285(15) Uani 1 1 d . . . . .
H23 H 0.3140 -0.0759 0.2696 0.034 Uiso 1 1 calc R U . . .
C24 C 0.3703(3) 0.0006(6) 0.2049(4) 0.0365(18) Uani 1 1 d . . . . .
H24 H 0.4089 -0.0062 0.2286 0.044 Uiso 1 1 calc R U . . .
C25 C 0.3713(4) 0.0484(7) 0.1471(4) 0.0369(19) Uani 1 1 d . . . . .
H25 H 0.4110 0.0717 0.1295 0.044 Uiso 1 1 calc R U . . .
C26 C 0.3146(4) 0.0638(7) 0.1129(4) 0.0383(18) Uani 1 1 d . . . . .
H26 H 0.3151 0.0982 0.0724 0.046 Uiso 1 1 calc R U . . .
C27 C 0.2570(3) 0.0275(5) 0.1394(3) 0.0253(14) Uani 1 1 d . . . . .
H27 H 0.2181 0.0387 0.1165 0.030 Uiso 1 1 calc R U . . .
C28 C 0.1953(3) -0.2134(5) 0.2472(3) 0.0194(13) Uani 1 1 d . . . . .
C29 C 0.1726(3) -0.2614(5) 0.3025(3) 0.0239(14) Uani 1 1 d . . . . .
H29 H 0.1510 -0.2188 0.3334 0.029 Uiso 1 1 calc R U . . .
C30 C 0.1806(3) -0.3701(6) 0.3137(3) 0.0324(17) Uani 1 1 d . . . . .
H30 H 0.1634 -0.4018 0.3512 0.039 Uiso 1 1 calc R U . . .
C31 C 0.2135(3) -0.4322(6) 0.2704(3) 0.0300(15) Uani 1 1 d . . . . .
H31 H 0.2189 -0.5070 0.2776 0.036 Uiso 1 1 calc R U . . .
C32 C 0.2387(3) -0.3847(6) 0.2165(3) 0.0309(16) Uani 1 1 d . . . . .
H32 H 0.2626 -0.4269 0.1872 0.037 Uiso 1 1 calc R U . . .
C33 C 0.2297(3) -0.2776(6) 0.2046(3) 0.0267(15) Uani 1 1 d . . . . .
H33 H 0.2472 -0.2466 0.1670 0.032 Uiso 1 1 calc R U . . .
C34 C 0.1231(3) -0.0557(6) 0.1714(3) 0.0250(15) Uani 1 1 d . . . . .
C35 C 0.0926(4) 0.0438(7) 0.1668(3) 0.041(2) Uani 1 1 d . . . . .
H35 H 0.1025 0.0990 0.1965 0.049 Uiso 1 1 calc R U . . .
C36 C 0.0474(4) 0.0629(9) 0.1186(4) 0.051(2) Uani 1 1 d . . . . .
H36 H 0.0270 0.1310 0.1158 0.061 Uiso 1 1 calc R U . . .
C37 C 0.0327(4) -0.0144(8) 0.0764(4) 0.051(3) Uani 1 1 d . . . . .
H37 H 0.0027 -0.0006 0.0432 0.061 Uiso 1 1 calc R U . . .
C38 C 0.0606(5) -0.1114(8) 0.0810(4) 0.058(3) Uani 1 1 d . . . . .
H38 H 0.0486 -0.1666 0.0520 0.070 Uiso 1 1 calc R U . . .
C39 C 0.1070(4) -0.1327(7) 0.1274(3) 0.0413(19) Uani 1 1 d . . . . .
H39 H 0.1275 -0.2008 0.1285 0.050 Uiso 1 1 calc R U . . .
C40 C 0.0077(3) -0.1108(5) 0.2850(3) 0.0217(13) Uani 1 1 d . . . . .
C41 C -0.0362(4) -0.0662(7) 0.2442(3) 0.0370(17) Uani 1 1 d . . . . .
H41 H -0.0441 0.0090 0.2455 0.044 Uiso 1 1 calc R U . . .
C42 C -0.0701(4) -0.1312(8) 0.2001(4) 0.047(2) Uani 1 1 d . . . . .
H42 H -0.1002 -0.0994 0.1719 0.057 Uiso 1 1 calc R U . . .
C43 C -0.0597(4) -0.2376(7) 0.1980(3) 0.042(2) Uani 1 1 d . . . . .
H43 H -0.0833 -0.2811 0.1690 0.050 Uiso 1 1 calc R U . . .
C44 C -0.0151(3) -0.2832(7) 0.2376(4) 0.0402(19) Uani 1 1 d . . . . .
H44 H -0.0067 -0.3581 0.2351 0.048 Uiso 1 1 calc R U . . .
C45 C 0.0177(3) -0.2209(6) 0.2812(3) 0.0361(18) Uani 1 1 d . . . . .
H45 H 0.0477 -0.2540 0.3091 0.043 Uiso 1 1 calc R U . . .
C46 C -0.0018(3) 0.0815(5) 0.3561(3) 0.0212(13) Uani 1 1 d . . . . .
C47 C -0.0473(3) 0.0861(6) 0.4047(3) 0.0311(16) Uani 1 1 d . . . . .
H47 H -0.0503 0.0292 0.4348 0.037 Uiso 1 1 calc R U . . .
C48 C -0.0880(3) 0.1729(6) 0.4092(4) 0.0404(19) Uani 1 1 d . . . . .
H48 H -0.1183 0.1761 0.4431 0.048 Uiso 1 1 calc R U . . .
C49 C -0.0854(3) 0.2543(6) 0.3657(4) 0.041(2) Uani 1 1 d . . . . .
H49 H -0.1142 0.3133 0.3691 0.049 Uiso 1 1 calc R U . . .
C50 C -0.0411(3) 0.2509(6) 0.3171(4) 0.0384(19) Uani 1 1 d . . . . .
H50 H -0.0402 0.3060 0.2857 0.046 Uiso 1 1 calc R U . . .
C51 C 0.0021(3) 0.1664(6) 0.3143(3) 0.0301(16) Uani 1 1 d . . . . .
H51 H 0.0350 0.1672 0.2829 0.036 Uiso 1 1 calc R U . . .
C52 C 0.0435(3) -0.1212(5) 0.4132(3) 0.0189(12) Uani 1 1 d . . . . .
C53 C 0.0975(3) -0.1512(5) 0.4483(3) 0.0225(13) Uani 1 1 d . . . . .
H53 H 0.1380 -0.1194 0.4397 0.027 Uiso 1 1 calc R U . . .
C54 C 0.0914(3) -0.2274(6) 0.4956(3) 0.0326(16) Uani 1 1 d . . . . .
H54 H 0.1285 -0.2484 0.5188 0.039 Uiso 1 1 calc R U . . .
C55 C 0.0331(4) -0.2746(6) 0.5104(3) 0.0356(17) Uani 1 1 d . . . . .
H55 H 0.0300 -0.3266 0.5434 0.043 Uiso 1 1 calc R U . . .
C56 C -0.0206(4) -0.2439(6) 0.4759(3) 0.0340(17) Uani 1 1 d . . . . .
H56 H -0.0613 -0.2741 0.4857 0.041 Uiso 1 1 calc R U . . .
C57 C -0.0151(3) -0.1695(6) 0.4272(3) 0.0268(15) Uani 1 1 d . . . . .
H57 H -0.0519 -0.1510 0.4029 0.032 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
Pt1 B3 2.122(7) . ?
Pt1 P3 2.2443(14) . ?
Pt1 P2 2.3455(15) . ?
Pt1 S1 2.3577(12) . ?
S1 C2 1.774(6) . ?
S2 C9 1.599(12) . ?
S2 C4 1.751(7) . ?
S2A C11A 1.538(11) . ?
S2A C9A 1.58(3) . ?
P1 N1 1.608(5) . ?
P1 C16 1.802(6) . ?
P1 C10 1.816(6) . ?
P1 C3 1.832(6) . ?
P2 C34 1.812(6) . ?
P2 C22 1.818(7) . ?
P2 C28 1.819(7) . ?
P3 C46 1.818(6) . ?
P3 C52 1.823(6) . ?
P3 C40 1.845(6) . ?
N1 C1 1.351(8) . ?
B3 C2 1.715(8) . ?
B3 B7 1.799(10) . ?
B3 B8 1.803(10) . ?
B3 C1 1.810(8) . ?
B3 B4 1.819(9) . ?
B4 C1 1.701(8) . ?
B4 B8 1.757(10) . ?
B4 B9 1.759(11) . ?
B4 B5 1.798(9) . ?
B5 C1 1.661(8) . ?
B5 B9 1.758(10) . ?
B5 B6 1.787(9) . ?
B5 B10 1.787(11) . ?
B6 C2 1.689(8) . ?
B6 C1 1.745(9) . ?
B6 B10 1.772(11) . ?
B6 B11 1.774(10) . ?
B7 C2 1.676(9) . ?
B7 B8 1.738(10) . ?
B7 B12 1.764(10) . ?
B7 B11 1.769(9) . ?
B8 B9 1.787(10) . ?
B8 B12 1.809(10) . ?
B9 B12 1.777(11) . ?
B9 B10 1.824(12) . ?
B10 B11 1.758(10) . ?
B10 B12 1.786(11) . ?
B11 C2 1.688(9) . ?
B11 B12 1.780(10) . ?
C1 C2 1.813(8) . ?
C3 C8 1.400(8) . ?
C3 C4A 1.415(9) . ?
C3 C4 1.415(9) . ?
C4 C5 1.383(9) . ?
C4A C5 1.383(9) . ?
C5 C6 1.394(10) . ?
C6 C7 1.383(10) . ?
C7 C8 1.391(8) . ?
C10 C15 1.376(10) . ?
C10 C11A 1.396(9) . ?
C10 C11 1.396(9) . ?
C11 C12 1.363(13) . ?
C11A C12 1.363(13) . ?
C12 C13 1.317(16) . ?
C13 C14 1.355(15) . ?
C14 C15 1.397(11) . ?
C16 C17 1.365(9) . ?
C16 C21 1.407(8) . ?
C17 C18 1.392(10) . ?
C18 C19 1.371(10) . ?
C19 C20 1.369(11) . ?
C20 C21 1.385(10) . ?
C22 C27 1.375(9) . ?
C22 C23 1.414(9) . ?
C23 C24 1.384(10) . ?
C24 C25 1.350(11) . ?
C25 C26 1.395(11) . ?
C26 C27 1.397(9) . ?
C28 C29 1.388(8) . ?
C28 C33 1.396(8) . ?
C29 C30 1.383(9) . ?
C30 C31 1.375(9) . ?
C31 C32 1.378(10) . ?
C32 C33 1.369(10) . ?
C34 C39 1.371(10) . ?
C34 C35 1.396(10) . ?
C35 C36 1.399(10) . ?
C36 C37 1.343(13) . ?
C37 C38 1.343(13) . ?
C38 C39 1.396(11) . ?
C40 C41 1.370(9) . ?
C40 C45 1.389(10) . ?
C41 C42 1.416(10) . ?
C42 C43 1.342(12) . ?
C43 C44 1.370(12) . ?
C44 C45 1.379(10) . ?
C46 C51 1.376(9) . ?
C46 C47 1.391(8) . ?
C47 C48 1.377(10) . ?
C48 C49 1.363(12) . ?
C49 C50 1.375(11) . ?
C50 C51 1.386(9) . ?
C52 C57 1.393(8) . ?
C52 C53 1.394(8) . ?
C53 C54 1.377(9) . ?
C54 C55 1.384(10) . ?
C55 C56 1.386(10) . ?
C56 C57 1.382(10) . ?

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
B3 Pt1 P3 91.55(18) . . ?
B3 Pt1 P2 166.12(18) . . ?
P3 Pt1 P2 102.10(5) . . ?
B3 Pt1 S1 73.58(18) . . ?
P3 Pt1 S1 165.13(5) . . ?
P2 Pt1 S1 92.75(6) . . ?
C2 S1 Pt1 87.90(19) . . ?
C9 S2 C4 101.4(7) . . ?
C11A S2A C9A 116(3) . . ?
N1 P1 C16 104.9(3) . . ?
N1 P1 C10 118.1(3) . . ?
C16 P1 C10 109.3(3) . . ?
N1 P1 C3 113.1(3) . . ?
C16 P1 C3 105.4(3) . . ?
C10 P1 C3 105.3(3) . . ?
C34 P2 C22 102.1(3) . . ?
C34 P2 C28 108.1(3) . . ?
C22 P2 C28 103.7(3) . . ?
C34 P2 Pt1 113.3(2) . . ?
C22 P2 Pt1 114.2(2) . . ?
C28 P2 Pt1 114.30(19) . . ?
C46 P3 C52 108.1(3) . . ?
C46 P3 C40 101.0(3) . . ?
C52 P3 C40 99.0(3) . . ?
C46 P3 Pt1 111.5(2) . . ?
C52 P3 Pt1 113.67(19) . . ?
C40 P3 Pt1 121.98(19) . . ?
C1 N1 P1 131.5(4) . . ?
C2 B3 B7 56.9(3) . . ?
C2 B3 B8 101.8(5) . . ?
B7 B3 B8 57.7(4) . . ?
C2 B3 C1 61.9(3) . . ?
B7 B3 C1 105.6(4) . . ?
B8 B3 C1 102.0(4) . . ?
C2 B3 B4 104.2(4) . . ?
B7 B3 B4 104.1(5) . . ?
B8 B3 B4 58.1(4) . . ?
C1 B3 B4 55.9(3) . . ?
C2 B3 Pt1 97.6(3) . . ?
B7 B3 Pt1 112.5(4) . . ?
B8 B3 Pt1 144.4(4) . . ?
C1 B3 Pt1 113.5(4) . . ?
B4 B3 Pt1 143.4(5) . . ?
C1 B4 B8 108.5(5) . . ?
C1 B4 B9 105.2(5) . . ?
B8 B4 B9 61.1(4) . . ?
C1 B4 B5 56.6(3) . . ?
B8 B4 B5 107.8(5) . . ?
B9 B4 B5 59.2(4) . . ?
C1 B4 B3 61.8(3) . . ?
B8 B4 B3 60.5(4) . . ?
B9 B4 B3 109.1(5) . . ?
B5 B4 B3 107.2(4) . . ?
C1 B5 B9 107.0(5) . . ?
C1 B5 B6 60.7(4) . . ?
B9 B5 B6 108.1(5) . . ?
C1 B5 B10 108.9(5) . . ?
B9 B5 B10 61.9(4) . . ?
B6 B5 B10 59.5(4) . . ?
C1 B5 B4 58.7(4) . . ?
B9 B5 B4 59.3(4) . . ?
B6 B5 B4 107.1(4) . . ?
B10 B5 B4 109.0(5) . . ?
C2 B6 C1 63.7(3) . . ?
C2 B6 B10 104.8(5) . . ?
C1 B6 B10 105.9(5) . . ?
C2 B6 B11 58.3(4) . . ?
C1 B6 B11 110.1(5) . . ?
B10 B6 B11 59.4(4) . . ?
C2 B6 B5 106.1(4) . . ?
C1 B6 B5 56.1(3) . . ?
B10 B6 B5 60.3(4) . . ?
B11 B6 B5 107.9(5) . . ?
C2 B7 B8 106.2(5) . . ?
C2 B7 B12 105.8(5) . . ?
B8 B7 B12 62.2(4) . . ?
C2 B7 B11 58.6(4) . . ?
B8 B7 B11 110.5(5) . . ?
B12 B7 B11 60.5(4) . . ?
C2 B7 B3 59.0(4) . . ?
B8 B7 B3 61.3(4) . . ?
B12 B7 B3 111.3(5) . . ?
B11 B7 B3 109.4(5) . . ?
B7 B8 B4 109.3(5) . . ?
B7 B8 B9 106.9(5) . . ?
B4 B8 B9 59.5(4) . . ?
B7 B8 B3 61.0(4) . . ?
B4 B8 B3 61.4(4) . . ?
B9 B8 B3 108.6(5) . . ?
B7 B8 B12 59.6(4) . . ?
B4 B8 B12 107.9(5) . . ?
B9 B8 B12 59.2(4) . . ?
B3 B8 B12 109.1(5) . . ?
B5 B9 B4 61.5(4) . . ?
B5 B9 B12 108.3(5) . . ?
B4 B9 B12 109.3(5) . . ?
B5 B9 B8 108.3(5) . . ?
B4 B9 B8 59.4(4) . . ?
B12 B9 B8 61.0(4) . . ?
B5 B9 B10 59.8(4) . . ?
B4 B9 B10 109.1(5) . . ?
B12 B9 B10 59.4(4) . . ?
B8 B9 B10 107.8(5) . . ?
B11 B10 B6 60.3(4) . . ?
B11 B10 B12 60.3(4) . . ?
B6 B10 B12 107.6(5) . . ?
B11 B10 B5 108.5(5) . . ?
B6 B10 B5 60.3(4) . . ?
B12 B10 B5 106.6(5) . . ?
B11 B10 B9 106.9(5) . . ?
B6 B10 B9 105.8(5) . . ?
B12 B10 B9 58.9(4) . . ?
B5 B10 B9 58.2(4) . . ?
C2 B11 B10 105.5(5) . . ?
C2 B11 B7 57.9(4) . . ?
B10 B11 B7 107.9(5) . . ?
C2 B11 B6 58.3(4) . . ?
B10 B11 B6 60.2(4) . . ?
B7 B11 B6 106.3(5) . . ?
C2 B11 B12 104.6(5) . . ?
B10 B11 B12 60.6(4) . . ?
B7 B11 B12 59.6(4) . . ?
B6 B11 B12 107.7(5) . . ?
B7 B12 B9 106.3(5) . . ?
B7 B12 B11 59.9(4) . . ?
B9 B12 B11 108.0(5) . . ?
B7 B12 B10 106.9(5) . . ?
B9 B12 B10 61.6(4) . . ?
B11 B12 B10 59.1(4) . . ?
B7 B12 B8 58.2(4) . . ?
B9 B12 B8 59.8(4) . . ?
B11 B12 B8 106.8(5) . . ?
B10 B12 B8 108.5(5) . . ?
N1 C1 B5 127.3(5) . . ?
N1 C1 B4 121.3(5) . . ?
B5 C1 B4 64.7(4) . . ?
N1 C1 B6 122.2(5) . . ?
B5 C1 B6 63.2(4) . . ?
B4 C1 B6 113.6(5) . . ?
N1 C1 B3 112.7(5) . . ?
B5 C1 B3 114.0(4) . . ?
B4 C1 B3 62.3(3) . . ?
B6 C1 B3 107.4(4) . . ?
N1 C1 C2 119.4(4) . . ?
B5 C1 C2 106.1(4) . . ?
B4 C1 C2 105.0(4) . . ?
B6 C1 C2 56.6(3) . . ?
B3 C1 C2 56.5(3) . . ?
B7 C2 B11 63.5(4) . . ?
B7 C2 B6 114.8(5) . . ?
B11 C2 B6 63.4(4) . . ?
B7 C2 B3 64.1(4) . . ?
B11 C2 B3 117.7(5) . . ?
B6 C2 B3 114.6(4) . . ?
B7 C2 S1 117.1(4) . . ?
B11 C2 S1 132.0(4) . . ?
B6 C2 S1 125.9(4) . . ?
B3 C2 S1 100.8(4) . . ?
B7 C2 C1 110.9(4) . . ?
B11 C2 C1 110.9(4) . . ?
B6 C2 C1 59.6(3) . . ?
B3 C2 C1 61.6(3) . . ?
S1 C2 C1 112.3(4) . . ?
C8 C3 C4A 119.2(5) . . ?
C8 C3 C4 119.2(5) . . ?
C8 C3 P1 115.6(4) . . ?
C4A C3 P1 125.2(5) . . ?
C4 C3 P1 125.2(5) . . ?
C5 C4 C3 119.4(6) . . ?
C5 C4 S2 119.0(5) . . ?
C3 C4 S2 121.2(5) . . ?
C5 C4A C3 119.4(6) . . ?
C4A C5 C6 120.9(6) . . ?
C4 C5 C6 120.9(6) . . ?
C7 C6 C5 119.9(6) . . ?
C6 C7 C8 120.2(6) . . ?
C7 C8 C3 120.4(6) . . ?
C15 C10 C11A 117.7(7) . . ?
C15 C10 C11 117.7(7) . . ?
C15 C10 P1 119.7(5) . . ?
C11A C10 P1 122.5(6) . . ?
C11 C10 P1 122.5(6) . . ?
C12 C11 C10 119.6(9) . . ?
C12 C11A C10 119.6(9) . . ?
C12 C11A S2A 108.2(8) . . ?
C10 C11A S2A 131.9(7) . . ?
C13 C12 C11 123.2(9) . . ?
C13 C12 C11A 123.2(9) . . ?
C12 C13 C14 118.7(8) . . ?
C13 C14 C15 121.2(9) . . ?
C10 C15 C14 119.6(8) . . ?
C17 C16 C21 117.3(6) . . ?
C17 C16 P1 124.5(5) . . ?
C21 C16 P1 118.2(5) . . ?
C16 C17 C18 122.9(7) . . ?
C19 C18 C17 118.9(7) . . ?
C20 C19 C18 119.8(7) . . ?
C19 C20 C21 121.2(7) . . ?
C20 C21 C16 119.9(7) . . ?
C27 C22 C23 117.2(6) . . ?
C27 C22 P2 124.2(5) . . ?
C23 C22 P2 118.6(5) . . ?
C24 C23 C22 120.7(7) . . ?
C25 C24 C23 120.7(7) . . ?
C24 C25 C26 120.4(7) . . ?
C25 C26 C27 118.7(7) . . ?
C22 C27 C26 122.1(7) . . ?
C29 C28 C33 117.6(6) . . ?
C29 C28 P2 118.8(5) . . ?
C33 C28 P2 123.6(5) . . ?
C30 C29 C28 121.4(6) . . ?
C31 C30 C29 120.0(6) . . ?
C30 C31 C32 119.2(7) . . ?
C33 C32 C31 121.0(6) . . ?
C32 C33 C28 120.7(6) . . ?
C39 C34 C35 117.5(6) . . ?
C39 C34 P2 125.9(6) . . ?
C35 C34 P2 116.5(5) . . ?
C34 C35 C36 120.4(8) . . ?
C37 C36 C35 120.4(9) . . ?
C38 C37 C36 119.9(7) . . ?
C37 C38 C39 121.3(8) . . ?
C34 C39 C38 120.3(8) . . ?
C41 C40 C45 117.7(6) . . ?
C41 C40 P3 122.9(6) . . ?
C45 C40 P3 119.4(5) . . ?
C40 C41 C42 120.5(8) . . ?
C43 C42 C41 120.4(7) . . ?
C42 C43 C44 119.8(7) . . ?
C43 C44 C45 120.3(8) . . ?
C44 C45 C40 121.3(7) . . ?
C51 C46 C47 118.3(6) . . ?
C51 C46 P3 118.4(5) . . ?
C47 C46 P3 123.3(5) . . ?
C48 C47 C46 120.2(7) . . ?
C49 C48 C47 120.8(7) . . ?
C48 C49 C50 119.9(6) . . ?
C49 C50 C51 119.4(7) . . ?
C46 C51 C50 121.2(6) . . ?
C57 C52 C53 118.7(6) . . ?
C57 C52 P3 121.1(5) . . ?
C53 C52 P3 119.9(5) . . ?
C54 C53 C52 119.3(6) . . ?
C53 C54 C55 122.3(6) . . ?
C54 C55 C56 118.3(6) . . ?
C57 C56 C55 120.1(6) . . ?
C56 C57 C52 121.2(6) . . ?

_refine_diff_density_max         1.795
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.095



####################################################################### 
# 
# 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_PdL3
_database_code_depnum_ccdc_archive 'CCDC 1512403'
_audit_update_record             
;
2016-10-27 deposited with the CCDC.
2017-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H33 N P2 Pd S'
_chemical_formula_weight         752.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.2739(15)
_cell_length_b                   14.8318(14)
_cell_length_c                   18.650(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.915(3)
_cell_angle_gamma                90
_cell_volume                     3605.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    416
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      18.0

_exptl_crystal_description       Plate
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_F_000             1536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.692
_shelx_estimated_absorpt_T_min   0.934
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9340
_exptl_absorpt_correction_T_max  0.9729
_exptl_absorpt_process_details   
;
 Sheldrick, G.M. SADABS: Program for absorption correction
 using area detector data. University of Göttingen, Germany, 1996.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker X8 Kappa APEXII'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18354
_diffrn_reflns_av_unetI/netI     0.1173
_diffrn_reflns_av_R_equivalents  0.1331
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.738
_diffrn_reflns_theta_max         21.260
_diffrn_reflns_theta_full        21.260
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             3983
_reflns_number_gt                2406
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BRUKER APEX2'
_computing_cell_refinement       'BRUKER APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXT-2014
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0405P)²+3.9019P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3983
_refine_ls_number_parameters     424
_refine_ls_number_restraints     806
_refine_ls_R_factor_all          0.1131
_refine_ls_R_factor_gt           0.0549
_refine_ls_wR_factor_ref         0.1251
_refine_ls_wR_factor_gt          0.1012
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      0.926
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.98836(5) 0.32894(4) 0.84787(4) 0.0131(2) Uani 1 1 d . U . . .
S1 S 1.11250(17) 0.32021(16) 0.95353(12) 0.0168(5) Uani 1 1 d . U . . .
P1 P 1.08292(18) 0.31726(15) 0.70743(13) 0.0127(3) Uani 1 1 d . U . . .
P2 P 0.85899(18) 0.33392(16) 0.90904(13) 0.0145(3) Uani 1 1 d . U . . .
N1 N 1.1113(5) 0.3240(4) 0.7943(4) 0.0115(8) Uani 1 1 d . U . . .
C1 C 1.2125(6) 0.3182(5) 0.8369(5) 0.0106(14) Uani 1 1 d . U . . .
C2 C 1.2993(6) 0.3126(5) 0.8048(5) 0.0149(17) Uani 1 1 d . U . . .
H2 H 1.2920 0.3114 0.7531 0.018 Uiso 1 1 calc R U . . .
C3 C 1.3955(7) 0.3088(5) 0.8482(5) 0.0162(17) Uani 1 1 d . U . . .
H3 H 1.4543 0.3054 0.8262 0.019 Uiso 1 1 calc R U . . .
C4 C 1.4073(7) 0.3100(5) 0.9239(5) 0.0157(17) Uani 1 1 d . U . . .
H4 H 1.4739 0.3083 0.9535 0.019 Uiso 1 1 calc R U . . .
C5 C 1.3221(6) 0.3137(5) 0.9552(5) 0.0131(16) Uani 1 1 d . U . . .
H5 H 1.3308 0.3141 1.0070 0.016 Uiso 1 1 calc R U . . .
C6 C 1.2214(7) 0.3171(6) 0.9131(5) 0.0143(16) Uani 1 1 d . U . . .
C7 C 0.9461(6) 0.3314(6) 0.6870(5) 0.0131(9) Uani 1 1 d . U . . .
C8 C 0.8951(6) 0.3368(5) 0.7462(5) 0.0113(14) Uani 1 1 d . U . . .
C9 C 0.7899(7) 0.3440(5) 0.7264(5) 0.0135(15) Uani 1 1 d . U . . .
H9 H 0.7507 0.3476 0.7639 0.016 Uiso 1 1 calc R U . . .
C10 C 0.7384(7) 0.3462(5) 0.6544(5) 0.0159(17) Uani 1 1 d . U . . .
H10 H 0.6657 0.3515 0.6442 0.019 Uiso 1 1 calc R U . . .
C11 C 0.7907(7) 0.3409(5) 0.5973(5) 0.0180(17) Uani 1 1 d . U . . .
H11 H 0.7548 0.3412 0.5481 0.022 Uiso 1 1 calc R U . . .
C12 C 0.8967(7) 0.3352(6) 0.6133(5) 0.0167(16) Uani 1 1 d . U . . .
H12 H 0.9352 0.3339 0.5753 0.020 Uiso 1 1 calc R U . . .
C13 C 1.1381(7) 0.4054(5) 0.6595(5) 0.0143(8) Uani 1 1 d . U . . .
C14 C 1.1024(7) 0.4924(5) 0.6698(5) 0.0216(14) Uani 1 1 d . U . . .
H14 H 1.0514 0.5009 0.6987 0.026 Uiso 1 1 calc R U . . .
C15 C 1.1410(8) 0.5662(6) 0.6383(5) 0.0312(14) Uani 1 1 d . U . . .
H15 H 1.1170 0.6252 0.6454 0.037 Uiso 1 1 calc R U . . .
C16 C 1.2155(9) 0.5522(6) 0.5960(5) 0.0363(14) Uani 1 1 d . U . . .
H16 H 1.2412 0.6018 0.5728 0.044 Uiso 1 1 calc R U . . .
C17 C 1.2520(8) 0.4666(6) 0.5877(5) 0.0355(14) Uani 1 1 d . U . . .
H17 H 1.3044 0.4577 0.5601 0.043 Uiso 1 1 calc R U . . .
C18 C 1.2128(7) 0.3942(6) 0.6191(5) 0.0223(11) Uani 1 1 d . U . . .
H18 H 1.2381 0.3355 0.6127 0.027 Uiso 1 1 calc R U . . .
C19 C 1.1158(6) 0.2087(5) 0.6736(5) 0.0095(7) Uani 1 1 d . U . . .
C20 C 1.1077(6) 0.1912(5) 0.5994(5) 0.0125(17) Uani 1 1 d . U . . .
H20 H 1.0874 0.2376 0.5646 0.015 Uiso 1 1 calc R U . . .
C21 C 1.1294(7) 0.1061(5) 0.5768(5) 0.0178(19) Uani 1 1 d . U . . .
H21 H 1.1224 0.0935 0.5262 0.021 Uiso 1 1 calc R U . . .
C22 C 1.1614(6) 0.0386(6) 0.6278(5) 0.0128(17) Uani 1 1 d . U . . .
H22 H 1.1780 -0.0195 0.6122 0.015 Uiso 1 1 calc R U . . .
C23 C 1.1690(7) 0.0564(5) 0.7004(5) 0.0157(19) Uani 1 1 d . U . . .
H23 H 1.1903 0.0101 0.7352 0.019 Uiso 1 1 calc R U . . .
C24 C 1.1463(6) 0.1404(5) 0.7238(5) 0.0095(8) Uani 1 1 d . U . . .
H24 H 1.1514 0.1517 0.7745 0.011 Uiso 1 1 calc R U . . .
C25 C 0.7770(7) 0.4320(5) 0.8859(5) 0.0148(6) Uani 1 1 d . U . . .
C26 C 0.8252(7) 0.5134(5) 0.8790(5) 0.0180(19) Uani 1 1 d . U . . .
H26 H 0.8980 0.5160 0.8862 0.022 Uiso 1 1 calc R U . . .
C27 C 0.7672(8) 0.5921(6) 0.8615(5) 0.027(2) Uani 1 1 d . U . . .
H27 H 0.8010 0.6478 0.8574 0.032 Uiso 1 1 calc R U . . .
C28 C 0.6649(8) 0.5894(6) 0.8505(5) 0.029(2) Uani 1 1 d . U . . .
H28 H 0.6269 0.6431 0.8373 0.035 Uiso 1 1 calc R U . . .
C29 C 0.6119(8) 0.5090(6) 0.8581(6) 0.035(2) Uani 1 1 d . U . . .
H29 H 0.5393 0.5076 0.8520 0.042 Uiso 1 1 calc R U . . .
C30 C 0.6704(7) 0.4317(6) 0.8750(5) 0.0197(19) Uani 1 1 d . U . . .
H30 H 0.6363 0.3762 0.8792 0.024 Uiso 1 1 calc R U . . .
C31 C 0.8915(6) 0.3385(6) 1.0083(5) 0.0126(8) Uani 1 1 d . U . . .
C32 C 0.8878(7) 0.4167(6) 1.0470(5) 0.021(2) Uani 1 1 d . U . . .
H32 H 0.8681 0.4711 1.0211 0.026 Uiso 1 1 calc R U . . .
C33 C 0.9120(7) 0.4189(6) 1.1227(5) 0.023(2) Uani 1 1 d . U . . .
H33 H 0.9070 0.4740 1.1478 0.027 Uiso 1 1 calc R U . . .
C34 C 0.9432(7) 0.3418(6) 1.1617(5) 0.0221(18) Uani 1 1 d . U . . .
H34 H 0.9600 0.3430 1.2135 0.027 Uiso 1 1 calc R U . . .
C35 C 0.9496(7) 0.2618(6) 1.1234(5) 0.023(2) Uani 1 1 d . U . . .
H35 H 0.9703 0.2078 1.1495 0.028 Uiso 1 1 calc R U . . .
C36 C 0.9261(7) 0.2602(6) 1.0474(5) 0.022(2) Uani 1 1 d . U . . .
H36 H 0.9334 0.2058 1.0219 0.026 Uiso 1 1 calc R U . . .
C37 C 0.7758(7) 0.2349(5) 0.8941(5) 0.0157(8) Uani 1 1 d . U . . .
C38 C 0.7025(7) 0.2191(6) 0.9369(5) 0.0225(12) Uani 1 1 d . U . . .
H38 H 0.6936 0.2619 0.9732 0.027 Uiso 1 1 calc R U . . .
C39 C 0.6417(7) 0.1416(6) 0.9276(6) 0.0265(13) Uani 1 1 d . U . . .
H39 H 0.5931 0.1308 0.9580 0.032 Uiso 1 1 calc R U . . .
C40 C 0.6531(8) 0.0810(6) 0.8738(5) 0.0290(15) Uani 1 1 d . U . . .
H40 H 0.6112 0.0287 0.8663 0.035 Uiso 1 1 calc R U . . .
C41 C 0.7238(8) 0.0958(6) 0.8317(6) 0.0318(14) Uani 1 1 d . U . . .
H41 H 0.7319 0.0524 0.7957 0.038 Uiso 1 1 calc R U . . .
C42 C 0.7845(7) 0.1720(6) 0.8395(5) 0.0275(12) Uani 1 1 d . U . . .
H42 H 0.8319 0.1819 0.8080 0.033 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
Pd1 C8 2.061(8) . ?
Pd1 N1 2.071(6) . ?
Pd1 P2 2.236(2) . ?
Pd1 S1 2.321(2) . ?
S1 C6 1.752(8) . ?
P1 N1 1.595(7) . ?
P1 C7 1.795(9) . ?
P1 C19 1.813(8) . ?
P1 C13 1.814(9) . ?
P2 C25 1.820(9) . ?
P2 C31 1.821(9) . ?
P2 C37 1.828(9) . ?
N1 C1 1.428(10) . ?
C1 C2 1.398(11) . ?
C1 C6 1.404(11) . ?
C2 C3 1.377(11) . ?
C3 C4 1.390(11) . ?
C4 C5 1.370(11) . ?
C5 C6 1.417(11) . ?
C7 C8 1.404(11) . ?
C7 C12 1.407(11) . ?
C8 C9 1.380(11) . ?
C9 C10 1.387(11) . ?
C10 C11 1.379(11) . ?
C11 C12 1.384(11) . ?
C13 C18 1.364(12) . ?
C13 C14 1.400(11) . ?
C14 C15 1.385(12) . ?
C15 C16 1.392(13) . ?
C16 C17 1.378(13) . ?
C17 C18 1.372(12) . ?
C19 C24 1.387(11) . ?
C19 C20 1.391(11) . ?
C20 C21 1.378(11) . ?
C21 C22 1.390(11) . ?
C22 C23 1.364(11) . ?
C23 C24 1.372(10) . ?
C25 C26 1.383(11) . ?
C25 C30 1.390(12) . ?
C26 C27 1.403(12) . ?
C27 C28 1.335(13) . ?
C28 C29 1.405(13) . ?
C29 C30 1.387(12) . ?
C31 C32 1.372(11) . ?
C31 C36 1.401(11) . ?
C32 C33 1.388(12) . ?
C33 C34 1.376(12) . ?
C34 C35 1.395(12) . ?
C35 C36 1.394(12) . ?
C37 C38 1.390(11) . ?
C37 C42 1.402(12) . ?
C38 C39 1.397(12) . ?
C39 C40 1.375(13) . ?
C40 C41 1.351(13) . ?
C41 C42 1.381(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 Pd1 N1 87.1(3) . . ?
C8 Pd1 P2 94.7(2) . . ?
N1 Pd1 P2 178.2(2) . . ?
C8 Pd1 S1 171.9(2) . . ?
N1 Pd1 S1 84.8(2) . . ?
P2 Pd1 S1 93.39(9) . . ?
C6 S1 Pd1 98.5(3) . . ?
N1 P1 C7 104.1(4) . . ?
N1 P1 C19 112.5(4) . . ?
C7 P1 C19 109.2(4) . . ?
N1 P1 C13 114.5(4) . . ?
C7 P1 C13 107.3(4) . . ?
C19 P1 C13 108.8(4) . . ?
C25 P2 C31 103.2(4) . . ?
C25 P2 C37 106.8(4) . . ?
C31 P2 C37 101.8(4) . . ?
C25 P2 Pd1 112.8(3) . . ?
C31 P2 Pd1 117.6(3) . . ?
C37 P2 Pd1 113.4(3) . . ?
C1 N1 P1 125.3(6) . . ?
C1 N1 Pd1 118.5(5) . . ?
P1 N1 Pd1 115.8(4) . . ?
C2 C1 C6 121.0(8) . . ?
C2 C1 N1 122.0(8) . . ?
C6 C1 N1 117.0(7) . . ?
C3 C2 C1 119.9(8) . . ?
C2 C3 C4 120.7(9) . . ?
C5 C4 C3 119.3(9) . . ?
C4 C5 C6 122.3(8) . . ?
C1 C6 C5 116.8(8) . . ?
C1 C6 S1 121.2(7) . . ?
C5 C6 S1 122.1(7) . . ?
C8 C7 C12 124.1(8) . . ?
C8 C7 P1 117.3(6) . . ?
C12 C7 P1 118.6(6) . . ?
C9 C8 C7 114.1(8) . . ?
C9 C8 Pd1 130.7(7) . . ?
C7 C8 Pd1 115.2(6) . . ?
C8 C9 C10 123.4(9) . . ?
C11 C10 C9 121.2(9) . . ?
C10 C11 C12 118.4(9) . . ?
C11 C12 C7 118.8(9) . . ?
C18 C13 C14 119.2(8) . . ?
C18 C13 P1 126.0(7) . . ?
C14 C13 P1 114.7(7) . . ?
C15 C14 C13 120.5(9) . . ?
C14 C15 C16 118.8(9) . . ?
C17 C16 C15 120.2(9) . . ?
C18 C17 C16 120.2(10) . . ?
C13 C18 C17 121.0(9) . . ?
C24 C19 C20 119.5(7) . . ?
C24 C19 P1 118.2(6) . . ?
C20 C19 P1 122.3(6) . . ?
C21 C20 C19 119.6(8) . . ?
C20 C21 C22 120.3(8) . . ?
C23 C22 C21 119.7(8) . . ?
C22 C23 C24 120.8(8) . . ?
C23 C24 C19 120.1(8) . . ?
C26 C25 C30 117.8(8) . . ?
C26 C25 P2 116.9(7) . . ?
C30 C25 P2 125.3(7) . . ?
C25 C26 C27 120.3(9) . . ?
C28 C27 C26 120.5(9) . . ?
C27 C28 C29 121.6(9) . . ?
C30 C29 C28 117.1(10) . . ?
C29 C30 C25 122.7(9) . . ?
C32 C31 C36 117.9(8) . . ?
C32 C31 P2 122.7(7) . . ?
C36 C31 P2 119.3(7) . . ?
C31 C32 C33 122.0(9) . . ?
C34 C33 C32 120.4(9) . . ?
C33 C34 C35 118.6(9) . . ?
C36 C35 C34 120.8(9) . . ?
C35 C36 C31 120.2(8) . . ?
C38 C37 C42 118.0(8) . . ?
C38 C37 P2 121.1(7) . . ?
C42 C37 P2 120.9(7) . . ?
C37 C38 C39 121.1(9) . . ?
C40 C39 C38 119.2(9) . . ?
C41 C40 C39 120.2(9) . . ?
C40 C41 C42 121.8(9) . . ?
C41 C42 C37 119.6(9) . . ?

_refine_diff_density_max         0.556
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.120

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 172 64 ' '
2 0.000 0.500 0.500 14 2 ' '
3 0.097 0.236 0.271 7 1 ' '
4 0.500 0.500 0.500 172 64 ' '
5 0.403 0.736 0.229 7 1 ' '
6 0.500 0.000 0.000 14 2 ' '
7 0.597 0.264 0.771 7 1 ' '
8 0.903 0.764 0.729 7 1 ' '
_platon_squeeze_details          ?



####################################################################### 
# 
# 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_PdL1dppm
_database_code_depnum_ccdc_archive 'CCDC 1512402'
_audit_update_record             
;
2016-10-27 deposited with the CCDC.
2017-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C65 H72 B20 N2 P4 Pd S2'
_chemical_formula_weight         1391.84

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.5245(11)
_cell_length_b                   17.5596(11)
_cell_length_c                   44.352(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15205.9(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1891
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      21.06

_exptl_crystal_description       Prism
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_F_000             5712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.422
_shelx_estimated_absorpt_T_min   0.905
_shelx_estimated_absorpt_T_max   0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7494
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
 Sheldrick, G.M. SADABS: Program for absorption correction
 using area detector data. University of Göttingen, Germany, 1996.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker X8 Kappa APEXII'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            105801
_diffrn_reflns_av_unetI/netI     0.1299
_diffrn_reflns_av_R_equivalents  0.1668
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_theta_min         1.390
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13928
_reflns_number_gt                8114
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BRUKER APEX2'
_computing_cell_refinement       'BRUKER APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXT-2014
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0623P)²+6.5151P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13928
_refine_ls_number_parameters     847
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1311
_refine_ls_R_factor_gt           0.0641
_refine_ls_wR_factor_ref         0.1519
_refine_ls_wR_factor_gt          0.1283
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.43251(2) 0.07158(2) 0.64022(2) 0.02109(12) Uani 1 1 d . . . . .
S1 S 0.46807(6) 0.08202(7) 0.58944(3) 0.0233(3) Uani 1 1 d . . . . .
S2 S 0.54368(6) 0.11444(8) 0.65052(3) 0.0245(3) Uani 1 1 d . . . . .
P1 P 0.63140(6) 0.21352(8) 0.54519(3) 0.0240(3) Uani 1 1 d . . . . .
P2 P 0.67655(6) -0.09474(8) 0.65222(4) 0.0289(4) Uani 1 1 d . . . . .
P3 P 0.33032(6) 0.01494(8) 0.62961(3) 0.0253(4) Uani 1 1 d . . . . .
P4 P 0.36967(6) 0.07230(8) 0.68406(3) 0.0243(3) Uani 1 1 d . . . . .
N1 N 0.56961(17) 0.2167(2) 0.56820(9) 0.0223(10) Uani 1 1 d . . . . .
N2 N 0.66024(18) -0.0105(2) 0.66177(10) 0.0271(11) Uani 1 1 d . . . . .
B3 B 0.4562(3) 0.2532(3) 0.59629(15) 0.0264(15) Uani 1 1 d . . . . .
H3 H 0.4815 0.2510 0.6189 0.032 Uiso 1 1 calc R U . . .
B4 B 0.4724(3) 0.3278(4) 0.57018(15) 0.0321(17) Uani 1 1 d . . . . .
H4 H 0.5061 0.3776 0.5757 0.039 Uiso 1 1 calc R U . . .
B5 B 0.4700(3) 0.2846(4) 0.53361(16) 0.0312(17) Uani 1 1 d . . . . .
H5 H 0.5025 0.3044 0.5143 0.037 Uiso 1 1 calc R U . . .
B6 B 0.4505(3) 0.1863(4) 0.53897(15) 0.0270(16) Uani 1 1 d . . . . .
H6 H 0.4725 0.1408 0.5242 0.032 Uiso 1 1 calc R U . . .
B7 B 0.3705(3) 0.2203(4) 0.59084(16) 0.0311(17) Uani 1 1 d . . . . .
H7 H 0.3384 0.1995 0.6101 0.037 Uiso 1 1 calc R U . . .
B8 B 0.3910(3) 0.3180(4) 0.58644(17) 0.0356(18) Uani 1 1 d . . . . .
H8 H 0.3716 0.3614 0.6028 0.043 Uiso 1 1 calc R U . . .
B9 B 0.3985(3) 0.3375(4) 0.54726(17) 0.0398(19) Uani 1 1 d . . . . .
H9 H 0.3838 0.3937 0.5372 0.048 Uiso 1 1 calc R U . . .
B10 B 0.3848(3) 0.2501(4) 0.52771(17) 0.0345(18) Uani 1 1 d . . . . .
H10 H 0.3618 0.2484 0.5046 0.041 Uiso 1 1 calc R U . . .
B11 B 0.3658(3) 0.1781(4) 0.55403(14) 0.0282(16) Uani 1 1 d . . . . .
H11 H 0.3307 0.1297 0.5484 0.034 Uiso 1 1 calc R U . . .
B12 B 0.3356(3) 0.2723(4) 0.55994(16) 0.0386(19) Uani 1 1 d . . . . .
H12 H 0.2797 0.2861 0.5585 0.046 Uiso 1 1 calc R U . . .
B103 B 0.5643(3) 0.0121(4) 0.70474(15) 0.0303(16) Uani 1 1 d . . . . .
H103 H 0.5275 -0.0311 0.6956 0.036 Uiso 1 1 calc R U . . .
B104 B 0.6421(3) -0.0140(4) 0.72361(15) 0.0361(18) Uani 1 1 d . . . . .
H104 H 0.6559 -0.0748 0.7282 0.043 Uiso 1 1 calc R U . . .
B105 B 0.7045(3) 0.0562(4) 0.71375(15) 0.0348(18) Uani 1 1 d . . . . .
H105 H 0.7605 0.0437 0.7115 0.042 Uiso 1 1 calc R U . . .
B106 B 0.6626(3) 0.1216(4) 0.68962(15) 0.0297(16) Uani 1 1 d . . . . .
H106 H 0.6897 0.1500 0.6704 0.036 Uiso 1 1 calc R U . . .
B107 B 0.5364(3) 0.1008(4) 0.72011(14) 0.0297(16) Uani 1 1 d . . . . .
H107 H 0.4808 0.1157 0.7223 0.036 Uiso 1 1 calc R U . . .
B108 B 0.5750(3) 0.0317(4) 0.74382(16) 0.0365(18) Uani 1 1 d . . . . .
H108 H 0.5446 0.0010 0.7615 0.044 Uiso 1 1 calc R U . . .
B109 B 0.6622(3) 0.0589(4) 0.74931(16) 0.0377(18) Uani 1 1 d . . . . .
H109 H 0.6899 0.0464 0.7709 0.045 Uiso 1 1 calc R U . . .
B110 B 0.6768(3) 0.1444(4) 0.72815(15) 0.0367(18) Uani 1 1 d . . . . .
H110 H 0.7145 0.1889 0.7354 0.044 Uiso 1 1 calc R U . . .
B111 B 0.5982(3) 0.1699(4) 0.71069(15) 0.0337(17) Uani 1 1 d . . . . .
H111 H 0.5847 0.2310 0.7065 0.040 Uiso 1 1 calc R U . . .
B112 B 0.5977(3) 0.1294(4) 0.74743(16) 0.0354(18) Uani 1 1 d . . . . .
H112 H 0.5833 0.1634 0.7678 0.042 Uiso 1 1 calc R U . . .
C1 C 0.5038(2) 0.2400(3) 0.56381(12) 0.0236(13) Uani 1 1 d . . . . .
C2 C 0.4364(2) 0.1701(3) 0.57650(11) 0.0217(12) Uani 1 1 d . . . . .
C3 C 0.6989(2) 0.1623(3) 0.56382(13) 0.0222(13) Uani 1 1 d . . . . .
C4 C 0.6922(2) 0.1409(3) 0.59338(13) 0.0289(14) Uani 1 1 d . . . . .
H4A H 0.6496 0.1468 0.6034 0.035 Uiso 1 1 calc R U . . .
C5 C 0.7483(3) 0.1103(3) 0.60872(13) 0.0398(16) Uani 1 1 d . . . . .
H5A H 0.7435 0.0949 0.6291 0.048 Uiso 1 1 calc R U . . .
C6 C 0.8101(3) 0.1024(3) 0.59448(15) 0.0379(16) Uani 1 1 d . . . . .
H6A H 0.8488 0.0840 0.6053 0.045 Uiso 1 1 calc R U . . .
C7 C 0.8160(2) 0.1215(3) 0.56417(15) 0.0376(16) Uani 1 1 d . . . . .
H7A H 0.8582 0.1133 0.5540 0.045 Uiso 1 1 calc R U . . .
C8 C 0.7611(2) 0.1523(3) 0.54858(14) 0.0321(14) Uani 1 1 d . . . . .
H8A H 0.7655 0.1663 0.5280 0.038 Uiso 1 1 calc R U . . .
C9 C 0.6173(2) 0.1667(3) 0.50945(12) 0.0231(13) Uani 1 1 d . . . . .
C10 C 0.6161(2) 0.0876(3) 0.50959(14) 0.0333(15) Uani 1 1 d . . . . .
H10A H 0.6267 0.0606 0.5275 0.040 Uiso 1 1 calc R U . . .
C11 C 0.5992(2) 0.0477(4) 0.48330(16) 0.0416(17) Uani 1 1 d . . . . .
H11A H 0.5977 -0.0064 0.4834 0.050 Uiso 1 1 calc R U . . .
C12 C 0.5847(3) 0.0875(4) 0.45726(16) 0.0444(18) Uani 1 1 d . . . . .
H12A H 0.5736 0.0608 0.4393 0.053 Uiso 1 1 calc R U . . .
C13 C 0.5865(3) 0.1655(4) 0.45735(14) 0.0435(17) Uani 1 1 d . . . . .
H13 H 0.5768 0.1922 0.4392 0.052 Uiso 1 1 calc R U . . .
C14 C 0.6018(2) 0.2064(3) 0.48291(13) 0.0319(14) Uani 1 1 d . . . . .
H14 H 0.6020 0.2605 0.4826 0.038 Uiso 1 1 calc R U . . .
C15 C 0.6701(2) 0.3050(3) 0.53877(12) 0.0239(13) Uani 1 1 d . . . . .
C16 C 0.7147(2) 0.3212(3) 0.51501(13) 0.0300(14) Uani 1 1 d . . . . .
H16 H 0.7200 0.2861 0.4989 0.036 Uiso 1 1 calc R U . . .
C17 C 0.7510(3) 0.3890(3) 0.51517(14) 0.0374(16) Uani 1 1 d . . . . .
H17 H 0.7820 0.3999 0.4992 0.045 Uiso 1 1 calc R U . . .
C18 C 0.7426(3) 0.4404(3) 0.53826(15) 0.0409(17) Uani 1 1 d . . . . .
H18 H 0.7669 0.4873 0.5379 0.049 Uiso 1 1 calc R U . . .
C19 C 0.6990(3) 0.4244(3) 0.56181(15) 0.0425(16) Uani 1 1 d . . . . .
H19 H 0.6938 0.4599 0.5778 0.051 Uiso 1 1 calc R U . . .
C20 C 0.6630(2) 0.3569(3) 0.56214(13) 0.0303(14) Uani 1 1 d . . . . .
H20 H 0.6331 0.3458 0.5785 0.036 Uiso 1 1 calc R U . . .
C21 C 0.6462(2) 0.0227(3) 0.68853(13) 0.0289(14) Uani 1 1 d . . . . .
C22 C 0.5764(2) 0.0980(3) 0.68689(12) 0.0253(13) Uani 1 1 d . . . . .
C23 C 0.7681(2) -0.1123(3) 0.65056(12) 0.0268(13) Uani 1 1 d . . . . .
C24 C 0.8124(2) -0.0493(3) 0.65313(12) 0.0310(14) Uani 1 1 d . . . . .
H24 H 0.7941 -0.0001 0.6571 0.037 Uiso 1 1 calc R U . . .
C25 C 0.8823(2) -0.0587(3) 0.64988(12) 0.0308(14) Uani 1 1 d . . . . .
H25 H 0.9118 -0.0158 0.6513 0.037 Uiso 1 1 calc R U . . .
C26 C 0.9095(2) -0.1292(3) 0.64468(12) 0.0299(14) Uani 1 1 d . . . . .
H26 H 0.9576 -0.1350 0.6426 0.036 Uiso 1 1 calc R U . . .
C27 C 0.8668(2) -0.1931(3) 0.64243(13) 0.0357(15) Uani 1 1 d . . . . .
H27 H 0.8858 -0.2422 0.6391 0.043 Uiso 1 1 calc R U . . .
C28 C 0.7964(2) -0.1840(3) 0.64513(13) 0.0351(15) Uani 1 1 d . . . . .
H28 H 0.7672 -0.2271 0.6433 0.042 Uiso 1 1 calc R U . . .
C29 C 0.6388(2) -0.1719(3) 0.67356(13) 0.0327(15) Uani 1 1 d . . . . .
C30 C 0.6751(3) -0.2153(3) 0.69433(14) 0.0466(18) Uani 1 1 d . . . . .
H30 H 0.7227 -0.2066 0.6972 0.056 Uiso 1 1 calc R U . . .
C31 C 0.6419(3) -0.2713(4) 0.71100(16) 0.063(2) Uani 1 1 d . . . . .
H31 H 0.6672 -0.3016 0.7248 0.076 Uiso 1 1 calc R U . . .
C32 C 0.5723(3) -0.2831(4) 0.70753(17) 0.070(2) Uani 1 1 d . . . . .
H32 H 0.5498 -0.3217 0.7188 0.084 Uiso 1 1 calc R U . . .
C33 C 0.5354(3) -0.2384(4) 0.68752(16) 0.061(2) Uani 1 1 d . . . . .
H33 H 0.4875 -0.2461 0.6852 0.074 Uiso 1 1 calc R U . . .
C34 C 0.5684(3) -0.1826(4) 0.67087(14) 0.0455(17) Uani 1 1 d . . . . .
H34 H 0.5427 -0.1514 0.6575 0.055 Uiso 1 1 calc R U . . .
C35 C 0.6449(2) -0.1073(3) 0.61418(13) 0.0264(13) Uani 1 1 d . . . . .
C36 C 0.6535(2) -0.1760(3) 0.59905(14) 0.0358(15) Uani 1 1 d . . . . .
H36 H 0.6775 -0.2165 0.6086 0.043 Uiso 1 1 calc R U . . .
C37 C 0.6278(3) -0.1862(3) 0.57054(15) 0.0432(17) Uani 1 1 d . . . . .
H37 H 0.6344 -0.2332 0.5603 0.052 Uiso 1 1 calc R U . . .
C38 C 0.5920(2) -0.1274(3) 0.55661(13) 0.0323(15) Uani 1 1 d . . . . .
H38 H 0.5732 -0.1344 0.5370 0.039 Uiso 1 1 calc R U . . .
C39 C 0.5839(2) -0.0592(3) 0.57134(13) 0.0279(14) Uani 1 1 d . . . . .
H39 H 0.5603 -0.0188 0.5616 0.033 Uiso 1 1 calc R U . . .
C40 C 0.6092(2) -0.0481(3) 0.60013(12) 0.0261(13) Uani 1 1 d . . . . .
H40 H 0.6026 -0.0009 0.6102 0.031 Uiso 1 1 calc R U . . .
C41 C 0.2892(2) 0.0397(3) 0.66536(12) 0.0291(14) Uani 1 1 d . . . . .
H41A H 0.2684 -0.0048 0.6755 0.035 Uiso 1 1 calc R U . . .
H41B H 0.2550 0.0810 0.6632 0.035 Uiso 1 1 calc R U . . .
C42 C 0.3422(2) -0.0868(3) 0.63030(12) 0.0268(13) Uani 1 1 d . . . . .
C43 C 0.4061(2) -0.1190(3) 0.62532(12) 0.0307(14) Uani 1 1 d . . . . .
H43 H 0.4439 -0.0874 0.6204 0.037 Uiso 1 1 calc R U . . .
C44 C 0.4149(3) -0.1963(3) 0.62753(14) 0.0371(16) Uani 1 1 d . . . . .
H44 H 0.4589 -0.2176 0.6239 0.045 Uiso 1 1 calc R U . . .
C45 C 0.3609(3) -0.2438(3) 0.63488(14) 0.0425(17) Uani 1 1 d . . . . .
H45 H 0.3678 -0.2972 0.6366 0.051 Uiso 1 1 calc R U . . .
C46 C 0.2966(3) -0.2126(4) 0.63974(14) 0.0452(17) Uani 1 1 d . . . . .
H46 H 0.2591 -0.2449 0.6445 0.054 Uiso 1 1 calc R U . . .
C47 C 0.2868(3) -0.1354(3) 0.63772(13) 0.0343(15) Uani 1 1 d . . . . .
H47 H 0.2427 -0.1145 0.6413 0.041 Uiso 1 1 calc R U . . .
C48 C 0.2703(2) 0.0333(3) 0.59939(13) 0.0277(14) Uani 1 1 d . . . . .
C49 C 0.2653(2) -0.0168(3) 0.57545(12) 0.0328(14) Uani 1 1 d . . . . .
H49 H 0.2912 -0.0626 0.5754 0.039 Uiso 1 1 calc R U . . .
C50 C 0.2220(3) 0.0004(4) 0.55154(13) 0.0419(17) Uani 1 1 d . . . . .
H50 H 0.2189 -0.0335 0.5349 0.050 Uiso 1 1 calc R U . . .
C51 C 0.1831(3) 0.0669(4) 0.55175(15) 0.0439(17) Uani 1 1 d . . . . .
H51 H 0.1534 0.0781 0.5354 0.053 Uiso 1 1 calc R U . . .
C52 C 0.1879(2) 0.1164(4) 0.57568(14) 0.0375(16) Uani 1 1 d . . . . .
H52 H 0.1615 0.1618 0.5759 0.045 Uiso 1 1 calc R U . . .
C53 C 0.2312(2) 0.0997(3) 0.59941(13) 0.0315(14) Uani 1 1 d . . . . .
H53 H 0.2344 0.1339 0.6159 0.038 Uiso 1 1 calc R U . . .
C54 C 0.3776(2) 0.0107(3) 0.71638(13) 0.0244(13) Uani 1 1 d . . . . .
C55 C 0.3747(2) 0.0364(4) 0.74566(14) 0.0368(15) Uani 1 1 d . . . . .
H55 H 0.3677 0.0891 0.7493 0.044 Uiso 1 1 calc R U . . .
C56 C 0.3818(3) -0.0128(4) 0.76993(14) 0.0410(16) Uani 1 1 d . . . . .
H56 H 0.3806 0.0063 0.7900 0.049 Uiso 1 1 calc R U . . .
C57 C 0.3908(3) -0.0899(4) 0.76474(16) 0.0454(18) Uani 1 1 d . . . . .
H57 H 0.3948 -0.1241 0.7813 0.054 Uiso 1 1 calc R U . . .
C58 C 0.3939(3) -0.1172(4) 0.73546(17) 0.0480(18) Uani 1 1 d . . . . .
H58 H 0.4001 -0.1701 0.7319 0.058 Uiso 1 1 calc R U . . .
C59 C 0.3879(2) -0.0675(3) 0.71156(14) 0.0377(15) Uani 1 1 d . . . . .
H59 H 0.3908 -0.0864 0.6915 0.045 Uiso 1 1 calc R U . . .
C60 C 0.3534(2) 0.1690(3) 0.69556(12) 0.0268(13) Uani 1 1 d . . . . .
C61 C 0.4022(3) 0.2252(3) 0.68995(13) 0.0374(15) Uani 1 1 d . . . . .
H61 H 0.4446 0.2117 0.6809 0.045 Uiso 1 1 calc R U . . .
C62 C 0.3898(3) 0.3006(4) 0.69742(14) 0.0467(17) Uani 1 1 d . . . . .
H62 H 0.4240 0.3379 0.6938 0.056 Uiso 1 1 calc R U . . .
C63 C 0.3280(3) 0.3218(4) 0.71002(14) 0.0497(18) Uani 1 1 d . . . . .
H63 H 0.3195 0.3737 0.7148 0.060 Uiso 1 1 calc R U . . .
C64 C 0.2790(3) 0.2674(4) 0.71555(14) 0.0500(18) Uani 1 1 d . . . . .
H64 H 0.2364 0.2823 0.7241 0.060 Uiso 1 1 calc R U . . .
C65 C 0.2904(3) 0.1913(3) 0.70890(13) 0.0369(15) Uani 1 1 d . . . . .
H65 H 0.2563 0.1543 0.7132 0.044 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
Pd1 P3 2.2785(13) . ?
Pd1 P4 2.2992(14) . ?
Pd1 S2 2.3422(12) . ?
Pd1 S1 2.3637(14) . ?
S1 C2 1.762(5) . ?
S2 C22 1.759(5) . ?
P1 N1 1.581(4) . ?
P1 C3 1.797(5) . ?
P1 C15 1.798(5) . ?
P1 C9 1.806(5) . ?
P2 N2 1.571(4) . ?
P2 C29 1.809(6) . ?
P2 C35 1.810(6) . ?
P2 C23 1.816(5) . ?
P3 C42 1.802(5) . ?
P3 C48 1.810(5) . ?
P3 C41 1.830(5) . ?
P4 C60 1.801(6) . ?
P4 C54 1.803(6) . ?
P4 C41 1.866(5) . ?
N1 C1 1.363(5) . ?
N2 C21 1.350(6) . ?
B3 C1 1.729(8) . ?
B3 C2 1.745(8) . ?
B3 B8 1.763(8) . ?
B3 B4 1.778(9) . ?
B3 B7 1.787(7) . ?
B3 H3 1.1200 . ?
B4 C1 1.682(8) . ?
B4 B8 1.754(8) . ?
B4 B9 1.774(9) . ?
B4 B5 1.792(9) . ?
B4 H4 1.1200 . ?
B5 C1 1.686(8) . ?
B5 B9 1.782(8) . ?
B5 B6 1.783(9) . ?
B5 B10 1.788(8) . ?
B5 H5 1.1200 . ?
B6 C2 1.711(8) . ?
B6 B10 1.774(8) . ?
B6 C1 1.785(8) . ?
B6 B11 1.788(8) . ?
B6 H6 1.1200 . ?
B7 C2 1.684(7) . ?
B7 B8 1.773(9) . ?
B7 B12 1.783(9) . ?
B7 B11 1.795(9) . ?
B7 H7 1.1200 . ?
B8 B9 1.777(10) . ?
B8 B12 1.788(9) . ?
B8 H8 1.1200 . ?
B9 B12 1.771(9) . ?
B9 B10 1.783(10) . ?
B9 H9 1.1200 . ?
B10 B11 1.760(9) . ?
B10 B12 1.766(9) . ?
B10 H10 1.1200 . ?
B11 C2 1.706(7) . ?
B11 B12 1.776(9) . ?
B11 H11 1.1200 . ?
B12 H12 1.1200 . ?
B103 C22 1.721(8) . ?
B103 C21 1.762(7) . ?
B103 B108 1.780(9) . ?
B103 B107 1.787(9) . ?
B103 B104 1.794(8) . ?
B103 H103 1.1200 . ?
B104 C21 1.686(9) . ?
B104 B109 1.758(10) . ?
B104 B108 1.779(9) . ?
B104 B105 1.787(9) . ?
B104 H104 1.1200 . ?
B105 C21 1.701(8) . ?
B105 B110 1.761(10) . ?
B105 B106 1.770(9) . ?
B105 B109 1.781(9) . ?
B105 H105 1.1200 . ?
B106 C22 1.736(7) . ?
B106 C21 1.766(8) . ?
B106 B110 1.777(9) . ?
B106 B111 1.782(9) . ?
B106 H106 1.1200 . ?
B107 C22 1.669(8) . ?
B107 B111 1.762(9) . ?
B107 B108 1.775(9) . ?
B107 B112 1.776(9) . ?
B107 H107 1.1200 . ?
B108 B112 1.779(10) . ?
B108 B109 1.785(8) . ?
B108 H108 1.1200 . ?
B109 B112 1.768(9) . ?
B109 B110 1.794(10) . ?
B109 H109 1.1200 . ?
B110 B111 1.776(8) . ?
B110 B112 1.784(8) . ?
B110 H110 1.1200 . ?
B111 C22 1.699(8) . ?
B111 B112 1.778(10) . ?
B111 H111 1.1200 . ?
B112 H112 1.1200 . ?
C1 C2 1.885(7) . ?
C3 C4 1.370(7) . ?
C3 C8 1.401(7) . ?
C4 C5 1.396(7) . ?
C4 H4A 0.9500 . ?
C5 C6 1.370(7) . ?
C5 H5A 0.9500 . ?
C6 C7 1.390(8) . ?
C6 H6A 0.9500 . ?
C7 C8 1.386(7) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C9 C10 1.389(7) . ?
C9 C14 1.401(7) . ?
C10 C11 1.400(8) . ?
C10 H10A 0.9500 . ?
C11 C12 1.379(8) . ?
C11 H11A 0.9500 . ?
C12 C13 1.371(8) . ?
C12 H12A 0.9500 . ?
C13 C14 1.375(7) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.387(7) . ?
C15 C16 1.396(7) . ?
C16 C17 1.385(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.376(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.376(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.380(7) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.900(7) . ?
C23 C28 1.397(7) . ?
C23 C24 1.408(7) . ?
C24 C25 1.383(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.366(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.401(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(7) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.390(7) . ?
C29 C34 1.393(6) . ?
C30 C31 1.391(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.383(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.386(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.385(8) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.390(7) . ?
C35 C40 1.398(7) . ?
C36 C37 1.373(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.391(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.373(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.384(7) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.388(7) . ?
C42 C47 1.416(7) . ?
C43 C44 1.372(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.383(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.387(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.371(8) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.382(7) . ?
C48 C53 1.393(7) . ?
C49 C50 1.389(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.393(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.374(8) . ?
C51 H51 0.9500 . ?
C52 C53 1.382(7) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C55 1.376(7) . ?
C54 C59 1.404(7) . ?
C55 C56 1.387(8) . ?
C55 H55 0.9500 . ?
C56 C57 1.383(8) . ?
C56 H56 0.9500 . ?
C57 C58 1.386(8) . ?
C57 H57 0.9500 . ?
C58 C59 1.378(8) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C60 C61 1.394(7) . ?
C60 C65 1.420(7) . ?
C61 C62 1.385(8) . ?
C61 H61 0.9500 . ?
C62 C63 1.381(8) . ?
C62 H62 0.9500 . ?
C63 C64 1.375(8) . ?
C63 H63 0.9500 . ?
C64 C65 1.387(8) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P3 Pd1 P4 73.12(5) . . ?
P3 Pd1 S2 172.75(5) . . ?
P4 Pd1 S2 109.13(5) . . ?
P3 Pd1 S1 95.41(5) . . ?
P4 Pd1 S1 164.16(5) . . ?
S2 Pd1 S1 83.62(5) . . ?
C2 S1 Pd1 105.99(17) . . ?
C22 S2 Pd1 117.60(16) . . ?
N1 P1 C3 106.3(2) . . ?
N1 P1 C15 113.0(2) . . ?
C3 P1 C15 102.3(2) . . ?
N1 P1 C9 117.8(2) . . ?
C3 P1 C9 106.7(2) . . ?
C15 P1 C9 109.3(3) . . ?
N2 P2 C29 118.8(3) . . ?
N2 P2 C35 107.3(2) . . ?
C29 P2 C35 104.9(3) . . ?
N2 P2 C23 111.7(2) . . ?
C29 P2 C23 107.2(2) . . ?
C35 P2 C23 106.2(2) . . ?
C42 P3 C48 105.8(2) . . ?
C42 P3 C41 106.1(3) . . ?
C48 P3 C41 108.4(2) . . ?
C42 P3 Pd1 108.48(15) . . ?
C48 P3 Pd1 129.97(17) . . ?
C41 P3 Pd1 95.82(15) . . ?
C60 P4 C54 110.8(3) . . ?
C60 P4 C41 105.5(2) . . ?
C54 P4 C41 104.0(2) . . ?
C60 P4 Pd1 109.80(18) . . ?
C54 P4 Pd1 128.55(17) . . ?
C41 P4 Pd1 94.12(16) . . ?
C1 N1 P1 129.7(4) . . ?
C21 N2 P2 133.2(4) . . ?
C1 B3 C2 65.7(3) . . ?
C1 B3 B8 105.5(5) . . ?
C2 B3 B8 104.8(4) . . ?
C1 B3 B4 57.3(3) . . ?
C2 B3 B4 109.2(5) . . ?
B8 B3 B4 59.4(3) . . ?
C1 B3 B7 110.3(4) . . ?
C2 B3 B7 56.9(3) . . ?
B8 B3 B7 59.9(3) . . ?
B4 B3 B7 108.5(4) . . ?
C1 B3 H3 120.4 . . ?
C2 B3 H3 121.3 . . ?
B8 B3 H3 124.3 . . ?
B4 B3 H3 122.1 . . ?
B7 B3 H3 121.5 . . ?
C1 B4 B8 107.9(4) . . ?
C1 B4 B9 106.7(5) . . ?
B8 B4 B9 60.5(4) . . ?
C1 B4 B3 59.9(3) . . ?
B8 B4 B3 59.9(3) . . ?
B9 B4 B3 107.4(4) . . ?
C1 B4 B5 58.0(3) . . ?
B8 B4 B5 107.8(5) . . ?
B9 B4 B5 60.0(4) . . ?
B3 B4 B5 105.8(5) . . ?
C1 B4 H4 122.6 . . ?
B8 B4 H4 121.2 . . ?
B9 B4 H4 121.8 . . ?
B3 B4 H4 122.5 . . ?
B5 B4 H4 123.0 . . ?
C1 B5 B9 106.2(5) . . ?
C1 B5 B6 61.9(3) . . ?
B9 B5 B6 107.0(4) . . ?
C1 B5 B10 108.8(4) . . ?
B9 B5 B10 59.9(4) . . ?
B6 B5 B10 59.6(3) . . ?
C1 B5 B4 57.8(3) . . ?
B9 B5 B4 59.5(4) . . ?
B6 B5 B4 107.2(5) . . ?
B10 B5 B4 107.5(4) . . ?
C1 B5 H5 121.9 . . ?
B9 B5 H5 122.8 . . ?
B6 B5 H5 121.6 . . ?
B10 B5 H5 121.4 . . ?
B4 B5 H5 122.9 . . ?
C2 B6 B10 105.2(4) . . ?
C2 B6 B5 108.9(4) . . ?
B10 B6 B5 60.3(3) . . ?
C2 B6 C1 65.2(3) . . ?
B10 B6 C1 105.1(4) . . ?
B5 B6 C1 56.4(3) . . ?
C2 B6 B11 58.3(3) . . ?
B10 B6 B11 59.2(3) . . ?
B5 B6 B11 108.9(4) . . ?
C1 B6 B11 110.5(4) . . ?
C2 B6 H6 121.0 . . ?
B10 B6 H6 124.2 . . ?
B5 B6 H6 122.0 . . ?
C1 B6 H6 121.1 . . ?
B11 B6 H6 121.1 . . ?
C2 B7 B8 107.0(4) . . ?
C2 B7 B12 105.7(5) . . ?
B8 B7 B12 60.4(4) . . ?
C2 B7 B3 60.3(3) . . ?
B8 B7 B3 59.4(3) . . ?
B12 B7 B3 107.3(5) . . ?
C2 B7 B11 58.6(3) . . ?
B8 B7 B11 108.1(5) . . ?
B12 B7 B11 59.5(4) . . ?
B3 B7 B11 107.7(4) . . ?
C2 B7 H7 123.1 . . ?
B8 B7 H7 121.7 . . ?
B12 B7 H7 122.6 . . ?
B3 B7 H7 121.8 . . ?
B11 B7 H7 122.0 . . ?
B4 B8 B3 60.7(3) . . ?
B4 B8 B7 110.2(4) . . ?
B3 B8 B7 60.7(3) . . ?
B4 B8 B9 60.3(4) . . ?
B3 B8 B9 107.9(4) . . ?
B7 B8 B9 108.2(5) . . ?
B4 B8 B12 108.8(5) . . ?
B3 B8 B12 108.1(5) . . ?
B7 B8 B12 60.1(4) . . ?
B9 B8 B12 59.6(4) . . ?
B4 B8 H8 120.4 . . ?
B3 B8 H8 121.6 . . ?
B7 B8 H8 120.8 . . ?
B9 B8 H8 122.1 . . ?
B12 B8 H8 121.9 . . ?
B12 B9 B4 108.7(5) . . ?
B12 B9 B8 60.5(4) . . ?
B4 B9 B8 59.2(3) . . ?
B12 B9 B5 108.3(5) . . ?
B4 B9 B5 60.5(3) . . ?
B8 B9 B5 107.2(4) . . ?
B12 B9 B10 59.6(4) . . ?
B4 B9 B10 108.6(4) . . ?
B8 B9 B10 107.3(5) . . ?
B5 B9 B10 60.2(3) . . ?
B12 B9 H9 121.3 . . ?
B4 B9 H9 121.3 . . ?
B8 B9 H9 122.5 . . ?
B5 B9 H9 121.7 . . ?
B10 B9 H9 121.9 . . ?
B11 B10 B12 60.5(4) . . ?
B11 B10 B6 60.8(3) . . ?
B12 B10 B6 107.8(5) . . ?
B11 B10 B9 109.1(5) . . ?
B12 B10 B9 59.9(4) . . ?
B6 B10 B9 107.4(4) . . ?
B11 B10 B5 110.0(4) . . ?
B12 B10 B5 108.3(5) . . ?
B6 B10 B5 60.1(3) . . ?
B9 B10 B5 59.9(3) . . ?
B11 B10 H10 120.2 . . ?
B12 B10 H10 121.9 . . ?
B6 B10 H10 122.1 . . ?
B9 B10 H10 121.9 . . ?
B5 B10 H10 121.1 . . ?
C2 B11 B10 106.0(4) . . ?
C2 B11 B12 105.0(4) . . ?
B10 B11 B12 59.9(4) . . ?
C2 B11 B6 58.6(3) . . ?
B10 B11 B6 60.0(3) . . ?
B12 B11 B6 106.7(4) . . ?
C2 B11 B7 57.4(3) . . ?
B10 B11 B7 107.2(5) . . ?
B12 B11 B7 59.9(4) . . ?
B6 B11 B7 105.0(4) . . ?
C2 B11 H11 124.2 . . ?
B10 B11 H11 121.8 . . ?
B12 B11 H11 122.4 . . ?
B6 B11 H11 122.9 . . ?
B7 B11 H11 123.1 . . ?
B10 B12 B9 60.5(4) . . ?
B10 B12 B11 59.6(4) . . ?
B9 B12 B11 108.9(4) . . ?
B10 B12 B7 107.5(4) . . ?
B9 B12 B7 108.1(4) . . ?
B11 B12 B7 60.6(4) . . ?
B10 B12 B8 107.5(4) . . ?
B9 B12 B8 59.9(4) . . ?
B11 B12 B8 108.3(4) . . ?
B7 B12 B8 59.5(4) . . ?
B10 B12 H12 122.1 . . ?
B9 B12 H12 121.2 . . ?
B11 B12 H12 121.2 . . ?
B7 B12 H12 121.9 . . ?
B8 B12 H12 122.1 . . ?
C22 B103 C21 66.1(3) . . ?
C22 B103 B108 105.2(5) . . ?
C21 B103 B108 105.7(4) . . ?
C22 B103 B107 56.8(3) . . ?
C21 B103 B107 109.9(4) . . ?
B108 B103 B107 59.7(4) . . ?
C22 B103 B104 108.8(4) . . ?
C21 B103 B104 56.6(3) . . ?
B108 B103 B104 59.7(4) . . ?
B107 B103 B104 107.7(5) . . ?
C22 B103 H103 121.1 . . ?
C21 B103 H103 120.5 . . ?
B108 B103 H103 123.8 . . ?
B107 B103 H103 122.1 . . ?
B104 B103 H103 122.6 . . ?
C21 B104 B109 108.0(5) . . ?
C21 B104 B108 109.1(5) . . ?
B109 B104 B108 60.6(4) . . ?
C21 B104 B105 58.6(3) . . ?
B109 B104 B105 60.3(4) . . ?
B108 B104 B105 108.3(5) . . ?
C21 B104 B103 60.7(3) . . ?
B109 B104 B103 107.8(5) . . ?
B108 B104 B103 59.7(4) . . ?
B105 B104 B103 106.7(5) . . ?
C21 B104 H104 121.5 . . ?
B109 B104 H104 121.4 . . ?
B108 B104 H104 121.0 . . ?
B105 B104 H104 122.6 . . ?
B103 B104 H104 122.2 . . ?
C21 B105 B110 109.7(4) . . ?
C21 B105 B106 61.1(3) . . ?
B110 B105 B106 60.4(4) . . ?
C21 B105 B109 106.3(4) . . ?
B110 B105 B109 60.9(4) . . ?
B106 B105 B109 107.7(5) . . ?
C21 B105 B104 57.7(3) . . ?
B110 B105 B104 108.0(5) . . ?
B106 B105 B104 106.3(4) . . ?
B109 B105 B104 59.0(4) . . ?
C21 B105 H105 121.9 . . ?
B110 B105 H105 120.3 . . ?
B106 B105 H105 121.7 . . ?
B109 B105 H105 122.4 . . ?
B104 B105 H105 123.5 . . ?
C22 B106 C21 65.7(3) . . ?
C22 B106 B105 109.6(4) . . ?
C21 B106 B105 57.5(3) . . ?
C22 B106 B110 105.8(4) . . ?
C21 B106 B110 106.1(5) . . ?
B105 B106 B110 59.5(4) . . ?
C22 B106 B111 57.7(3) . . ?
C21 B106 B111 110.8(4) . . ?
B105 B106 B111 108.5(5) . . ?
B110 B106 B111 59.9(4) . . ?
C22 B106 H106 120.7 . . ?
C21 B106 H106 120.2 . . ?
B105 B106 H106 122.0 . . ?
B110 B106 H106 123.9 . . ?
B111 B106 H106 121.3 . . ?
C22 B107 B111 59.3(3) . . ?
C22 B107 B108 107.7(4) . . ?
B111 B107 B108 108.7(4) . . ?
C22 B107 B112 107.1(4) . . ?
B111 B107 B112 60.3(4) . . ?
B108 B107 B112 60.1(4) . . ?
C22 B107 B103 59.6(3) . . ?
B111 B107 B103 107.5(4) . . ?
B108 B107 B103 60.0(4) . . ?
B112 B107 B103 107.5(4) . . ?
C22 B107 H107 122.5 . . ?
B111 B107 H107 121.6 . . ?
B108 B107 H107 121.3 . . ?
B112 B107 H107 122.0 . . ?
B103 B107 H107 122.1 . . ?
B107 B108 B112 60.0(4) . . ?
B107 B108 B104 108.9(5) . . ?
B112 B108 B104 107.3(5) . . ?
B107 B108 B103 60.4(4) . . ?
B112 B108 B103 107.7(5) . . ?
B104 B108 B103 60.5(3) . . ?
B107 B108 B109 107.7(5) . . ?
B112 B108 B109 59.5(4) . . ?
B104 B108 B109 59.1(4) . . ?
B103 B108 B109 107.2(4) . . ?
B107 B108 H108 121.2 . . ?
B112 B108 H108 122.2 . . ?
B104 B108 H108 121.7 . . ?
B103 B108 H108 121.7 . . ?
B109 B108 H108 122.6 . . ?
B104 B109 B112 108.7(5) . . ?
B104 B109 B105 60.7(4) . . ?
B112 B109 B105 107.9(5) . . ?
B104 B109 B108 60.3(4) . . ?
B112 B109 B108 60.1(4) . . ?
B105 B109 B108 108.3(5) . . ?
B104 B109 B110 107.8(5) . . ?
B112 B109 B110 60.1(4) . . ?
B105 B109 B110 59.0(4) . . ?
B108 B109 B110 107.7(5) . . ?
B104 B109 H109 121.2 . . ?
B112 B109 H109 121.4 . . ?
B105 B109 H109 121.8 . . ?
B108 B109 H109 121.6 . . ?
B110 B109 H109 122.3 . . ?
B105 B110 B111 109.2(5) . . ?
B105 B110 B106 60.0(4) . . ?
B111 B110 B106 60.2(3) . . ?
B105 B110 B112 108.0(5) . . ?
B111 B110 B112 59.9(4) . . ?
B106 B110 B112 107.0(4) . . ?
B105 B110 B109 60.1(4) . . ?
B111 B110 B109 107.6(4) . . ?
B106 B110 B109 106.8(5) . . ?
B112 B110 B109 59.2(4) . . ?
B105 B110 H110 121.0 . . ?
B111 B110 H110 121.2 . . ?
B106 B110 H110 122.4 . . ?
B112 B110 H110 122.3 . . ?
B109 B110 H110 122.5 . . ?
C22 B111 B107 57.6(3) . . ?
C22 B111 B110 107.5(5) . . ?
B107 B111 B110 108.4(5) . . ?
C22 B111 B112 105.7(5) . . ?
B107 B111 B112 60.2(4) . . ?
B110 B111 B112 60.3(4) . . ?
C22 B111 B106 59.8(3) . . ?
B107 B111 B106 106.3(5) . . ?
B110 B111 B106 59.9(4) . . ?
B112 B111 B106 107.1(5) . . ?
C22 B111 H111 123.3 . . ?
B107 B111 H111 122.5 . . ?
B110 B111 H111 121.1 . . ?
B112 B111 H111 122.3 . . ?
B106 B111 H111 122.4 . . ?
B109 B112 B107 108.4(5) . . ?
B109 B112 B111 108.6(5) . . ?
B107 B112 B111 59.4(3) . . ?
B109 B112 B108 60.4(4) . . ?
B107 B112 B108 59.9(4) . . ?
B111 B112 B108 107.7(5) . . ?
B109 B112 B110 60.7(4) . . ?
B107 B112 B110 107.4(5) . . ?
B111 B112 B110 59.8(4) . . ?
B108 B112 B110 108.4(5) . . ?
B109 B112 H112 120.9 . . ?
B107 B112 H112 122.2 . . ?
B111 B112 H112 121.9 . . ?
B108 B112 H112 121.6 . . ?
B110 B112 H112 121.7 . . ?
N1 C1 B4 126.4(4) . . ?
N1 C1 B5 128.5(4) . . ?
B4 C1 B5 64.3(4) . . ?
N1 C1 B3 115.3(4) . . ?
B4 C1 B3 62.8(3) . . ?
B5 C1 B3 112.9(4) . . ?
N1 C1 B6 118.6(4) . . ?
B4 C1 B6 112.1(4) . . ?
B5 C1 B6 61.8(3) . . ?
B3 C1 B6 105.8(4) . . ?
N1 C1 C2 114.8(4) . . ?
B4 C1 C2 107.0(3) . . ?
B5 C1 C2 105.4(3) . . ?
B3 C1 C2 57.6(3) . . ?
B6 C1 C2 55.5(3) . . ?
B7 C2 B11 63.9(3) . . ?
B7 C2 B6 113.8(4) . . ?
B11 C2 B6 63.1(3) . . ?
B7 C2 B3 62.8(3) . . ?
B11 C2 B3 113.8(4) . . ?
B6 C2 B3 108.4(4) . . ?
B7 C2 S1 127.2(4) . . ?
B11 C2 S1 123.1(4) . . ?
B6 C2 S1 114.0(3) . . ?
B3 C2 S1 119.5(3) . . ?
B7 C2 C1 107.8(4) . . ?
B11 C2 C1 109.6(4) . . ?
B6 C2 C1 59.3(3) . . ?
B3 C2 C1 56.7(3) . . ?
S1 C2 C1 115.1(3) . . ?
C4 C3 C8 120.6(5) . . ?
C4 C3 P1 120.5(4) . . ?
C8 C3 P1 118.5(4) . . ?
C3 C4 C5 119.8(5) . . ?
C3 C4 H4A 120.1 . . ?
C5 C4 H4A 120.1 . . ?
C6 C5 C4 120.3(6) . . ?
C6 C5 H5A 119.8 . . ?
C4 C5 H5A 119.8 . . ?
C5 C6 C7 119.7(5) . . ?
C5 C6 H6A 120.2 . . ?
C7 C6 H6A 120.2 . . ?
C8 C7 C6 120.8(5) . . ?
C8 C7 H7A 119.6 . . ?
C6 C7 H7A 119.6 . . ?
C7 C8 C3 118.6(5) . . ?
C7 C8 H8A 120.7 . . ?
C3 C8 H8A 120.7 . . ?
C10 C9 C14 119.8(5) . . ?
C10 C9 P1 117.0(4) . . ?
C14 C9 P1 123.0(4) . . ?
C9 C10 C11 120.1(6) . . ?
C9 C10 H10A 120.0 . . ?
C11 C10 H10A 120.0 . . ?
C12 C11 C10 119.5(6) . . ?
C12 C11 H11A 120.2 . . ?
C10 C11 H11A 120.2 . . ?
C13 C12 C11 119.9(6) . . ?
C13 C12 H12A 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C12 C13 C14 122.0(6) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 H13 119.0 . . ?
C13 C14 C9 118.8(6) . . ?
C13 C14 H14 120.6 . . ?
C9 C14 H14 120.6 . . ?
C20 C15 C16 119.5(5) . . ?
C20 C15 P1 115.2(4) . . ?
C16 C15 P1 124.3(4) . . ?
C17 C16 C15 119.4(5) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C18 C17 C16 120.4(5) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C19 C18 C17 120.3(5) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 119.9(6) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C15 120.4(5) . . ?
C19 C20 H20 119.8 . . ?
C15 C20 H20 119.8 . . ?
N2 C21 B104 130.9(5) . . ?
N2 C21 B105 126.2(4) . . ?
B104 C21 B105 63.7(4) . . ?
N2 C21 B103 119.8(4) . . ?
B104 C21 B103 62.6(3) . . ?
B105 C21 B103 112.0(5) . . ?
N2 C21 B106 114.3(5) . . ?
B104 C21 B106 111.0(5) . . ?
B105 C21 B106 61.3(4) . . ?
B103 C21 B106 104.9(4) . . ?
N2 C21 C22 114.4(4) . . ?
B104 C21 C22 105.5(4) . . ?
B105 C21 C22 105.3(4) . . ?
B103 C21 C22 55.9(3) . . ?
B106 C21 C22 56.4(3) . . ?
B107 C22 B111 63.1(4) . . ?
B107 C22 B103 63.6(4) . . ?
B111 C22 B103 113.6(5) . . ?
B107 C22 B106 112.7(4) . . ?
B111 C22 B106 62.5(3) . . ?
B103 C22 B106 108.0(4) . . ?
B107 C22 S2 129.4(3) . . ?
B111 C22 S2 122.6(4) . . ?
B103 C22 S2 121.0(4) . . ?
B106 C22 S2 112.2(4) . . ?
B107 C22 C21 108.8(4) . . ?
B111 C22 C21 108.3(4) . . ?
B103 C22 C21 58.0(3) . . ?
B106 C22 C21 57.9(3) . . ?
S2 C22 C21 114.2(3) . . ?
C28 C23 C24 118.7(5) . . ?
C28 C23 P2 123.3(4) . . ?
C24 C23 P2 117.9(4) . . ?
C25 C24 C23 120.2(5) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C26 C25 C24 120.6(5) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C27 120.5(5) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C28 C27 C26 119.4(5) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C27 C28 C23 120.6(5) . . ?
C27 C28 H28 119.7 . . ?
C23 C28 H28 119.7 . . ?
C30 C29 C34 119.1(5) . . ?
C30 C29 P2 123.3(4) . . ?
C34 C29 P2 117.3(4) . . ?
C29 C30 C31 120.2(5) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C32 C31 C30 120.3(6) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 119.8(6) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C34 C33 C32 120.0(5) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C29 120.6(5) . . ?
C33 C34 H34 119.7 . . ?
C29 C34 H34 119.7 . . ?
C36 C35 C40 119.4(5) . . ?
C36 C35 P2 120.9(4) . . ?
C40 C35 P2 119.6(4) . . ?
C37 C36 C35 120.8(5) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C36 C37 C38 119.8(6) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C39 C38 C37 119.6(6) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C38 C39 C40 121.4(5) . . ?
C38 C39 H39 119.3 . . ?
C40 C39 H39 119.3 . . ?
C39 C40 C35 119.0(5) . . ?
C39 C40 H40 120.5 . . ?
C35 C40 H40 120.5 . . ?
P3 C41 P4 95.1(2) . . ?
P3 C41 H41A 112.7 . . ?
P4 C41 H41A 112.7 . . ?
P3 C41 H41B 112.7 . . ?
P4 C41 H41B 112.7 . . ?
H41A C41 H41B 110.2 . . ?
C43 C42 C47 118.6(5) . . ?
C43 C42 P3 121.1(4) . . ?
C47 C42 P3 120.2(4) . . ?
C44 C43 C42 120.3(5) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 121.2(5) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 H44 119.4 . . ?
C44 C45 C46 119.3(6) . . ?
C44 C45 H45 120.4 . . ?
C46 C45 H45 120.4 . . ?
C47 C46 C45 120.4(5) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C46 C47 C42 120.3(5) . . ?
C46 C47 H47 119.9 . . ?
C42 C47 H47 119.9 . . ?
C49 C48 C53 119.6(5) . . ?
C49 C48 P3 120.1(4) . . ?
C53 C48 P3 120.2(4) . . ?
C48 C49 C50 119.4(6) . . ?
C48 C49 H49 120.3 . . ?
C50 C49 H49 120.3 . . ?
C49 C50 C51 120.6(6) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 H50 119.7 . . ?
C52 C51 C50 119.9(6) . . ?
C52 C51 H51 120.1 . . ?
C50 C51 H51 120.1 . . ?
C51 C52 C53 119.7(6) . . ?
C51 C52 H52 120.2 . . ?
C53 C52 H52 120.2 . . ?
C52 C53 C48 120.8(6) . . ?
C52 C53 H53 119.6 . . ?
C48 C53 H53 119.6 . . ?
C55 C54 C59 118.0(5) . . ?
C55 C54 P4 123.4(4) . . ?
C59 C54 P4 118.6(5) . . ?
C54 C55 C56 121.6(6) . . ?
C54 C55 H55 119.2 . . ?
C56 C55 H55 119.2 . . ?
C57 C56 C55 119.5(6) . . ?
C57 C56 H56 120.3 . . ?
C55 C56 H56 120.3 . . ?
C56 C57 C58 120.0(6) . . ?
C56 C57 H57 120.0 . . ?
C58 C57 H57 120.0 . . ?
C59 C58 C57 119.8(6) . . ?
C59 C58 H58 120.1 . . ?
C57 C58 H58 120.1 . . ?
C58 C59 C54 121.0(6) . . ?
C58 C59 H59 119.5 . . ?
C54 C59 H59 119.5 . . ?
C61 C60 C65 118.1(5) . . ?
C61 C60 P4 119.8(4) . . ?
C65 C60 P4 122.0(4) . . ?
C62 C61 C60 120.9(5) . . ?
C62 C61 H61 119.5 . . ?
C60 C61 H61 119.5 . . ?
C63 C62 C61 120.5(6) . . ?
C63 C62 H62 119.7 . . ?
C61 C62 H62 119.7 . . ?
C64 C63 C62 119.5(6) . . ?
C64 C63 H63 120.2 . . ?
C62 C63 H63 120.2 . . ?
C63 C64 C65 121.3(6) . . ?
C63 C64 H64 119.4 . . ?
C65 C64 H64 119.4 . . ?
C64 C65 C60 119.6(5) . . ?
C64 C65 H65 120.2 . . ?
C60 C65 H65 120.2 . . ?

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
C3 P1 N1 C1 -170.4(4) . . . . ?
C15 P1 N1 C1 78.2(5) . . . . ?
C9 P1 N1 C1 -50.9(5) . . . . ?
C29 P2 N2 C21 30.8(5) . . . . ?
C35 P2 N2 C21 149.3(4) . . . . ?
C23 P2 N2 C21 -94.7(5) . . . . ?
C2 B3 B4 C1 -42.2(3) . . . . ?
B8 B3 B4 C1 -138.5(5) . . . . ?
B7 B3 B4 C1 -102.7(5) . . . . ?
C1 B3 B4 B8 138.5(5) . . . . ?
C2 B3 B4 B8 96.2(4) . . . . ?
B7 B3 B4 B8 35.7(4) . . . . ?
C1 B3 B4 B9 99.6(5) . . . . ?
C2 B3 B4 B9 57.3(5) . . . . ?
B8 B3 B4 B9 -38.9(4) . . . . ?
B7 B3 B4 B9 -3.1(6) . . . . ?
C1 B3 B4 B5 36.7(3) . . . . ?
C2 B3 B4 B5 -5.5(5) . . . . ?
B8 B3 B4 B5 -101.7(5) . . . . ?
B7 B3 B4 B5 -66.0(5) . . . . ?
B8 B4 B5 C1 -100.4(5) . . . . ?
B9 B4 B5 C1 -138.9(5) . . . . ?
B3 B4 B5 C1 -37.6(3) . . . . ?
C1 B4 B5 B9 138.9(5) . . . . ?
B8 B4 B5 B9 38.4(4) . . . . ?
B3 B4 B5 B9 101.2(5) . . . . ?
C1 B4 B5 B6 38.9(3) . . . . ?
B8 B4 B5 B6 -61.5(5) . . . . ?
B9 B4 B5 B6 -100.0(5) . . . . ?
B3 B4 B5 B6 1.3(5) . . . . ?
C1 B4 B5 B10 101.6(5) . . . . ?
B8 B4 B5 B10 1.2(6) . . . . ?
B9 B4 B5 B10 -37.2(4) . . . . ?
B3 B4 B5 B10 64.0(5) . . . . ?
C1 B5 B6 C2 40.5(3) . . . . ?
B9 B5 B6 C2 -59.1(5) . . . . ?
B10 B5 B6 C2 -97.1(4) . . . . ?
B4 B5 B6 C2 3.5(5) . . . . ?
C1 B5 B6 B10 137.6(5) . . . . ?
B9 B5 B6 B10 38.0(5) . . . . ?
B4 B5 B6 B10 100.6(5) . . . . ?
B9 B5 B6 C1 -99.6(5) . . . . ?
B10 B5 B6 C1 -137.6(5) . . . . ?
B4 B5 B6 C1 -37.0(3) . . . . ?
C1 B5 B6 B11 102.5(4) . . . . ?
B9 B5 B6 B11 2.9(6) . . . . ?
B10 B5 B6 B11 -35.1(4) . . . . ?
B4 B5 B6 B11 65.5(5) . . . . ?
C1 B3 B7 C2 40.1(4) . . . . ?
B8 B3 B7 C2 136.8(5) . . . . ?
B4 B3 B7 C2 101.2(5) . . . . ?
C1 B3 B7 B8 -96.6(5) . . . . ?
C2 B3 B7 B8 -136.8(5) . . . . ?
B4 B3 B7 B8 -35.5(4) . . . . ?
C1 B3 B7 B12 -58.4(5) . . . . ?
C2 B3 B7 B12 -98.5(5) . . . . ?
B8 B3 B7 B12 38.3(4) . . . . ?
B4 B3 B7 B12 2.7(6) . . . . ?
C1 B3 B7 B11 4.3(6) . . . . ?
C2 B3 B7 B11 -35.8(4) . . . . ?
B8 B3 B7 B11 101.0(5) . . . . ?
B4 B3 B7 B11 65.4(5) . . . . ?
C1 B4 B8 B3 37.1(4) . . . . ?
B9 B4 B8 B3 136.5(5) . . . . ?
B5 B4 B8 B3 98.3(5) . . . . ?
C1 B4 B8 B7 0.6(6) . . . . ?
B9 B4 B8 B7 100.0(5) . . . . ?
B3 B4 B8 B7 -36.5(5) . . . . ?
B5 B4 B8 B7 61.8(6) . . . . ?
C1 B4 B8 B9 -99.4(5) . . . . ?
B3 B4 B8 B9 -136.5(5) . . . . ?
B5 B4 B8 B9 -38.2(4) . . . . ?
C1 B4 B8 B12 -63.6(6) . . . . ?
B9 B4 B8 B12 35.9(4) . . . . ?
B3 B4 B8 B12 -100.6(5) . . . . ?
B5 B4 B8 B12 -2.4(6) . . . . ?
C1 B3 B8 B4 -35.4(4) . . . . ?
C2 B3 B8 B4 -103.8(5) . . . . ?
B7 B3 B8 B4 -140.2(5) . . . . ?
C1 B3 B8 B7 104.8(5) . . . . ?
C2 B3 B8 B7 36.4(4) . . . . ?
B4 B3 B8 B7 140.2(5) . . . . ?
C1 B3 B8 B9 3.5(6) . . . . ?
C2 B3 B8 B9 -64.9(5) . . . . ?
B4 B3 B8 B9 38.9(4) . . . . ?
B7 B3 B8 B9 -101.3(5) . . . . ?
C1 B3 B8 B12 66.5(5) . . . . ?
C2 B3 B8 B12 -1.9(6) . . . . ?
B4 B3 B8 B12 101.9(5) . . . . ?
B7 B3 B8 B12 -38.3(4) . . . . ?
C2 B7 B8 B4 -2.0(6) . . . . ?
B12 B7 B8 B4 -100.7(5) . . . . ?
B3 B7 B8 B4 36.5(5) . . . . ?
B11 B7 B8 B4 -63.7(5) . . . . ?
C2 B7 B8 B3 -38.5(4) . . . . ?
B12 B7 B8 B3 -137.2(5) . . . . ?
B11 B7 B8 B3 -100.3(4) . . . . ?
C2 B7 B8 B9 62.3(5) . . . . ?
B12 B7 B8 B9 -36.4(4) . . . . ?
B3 B7 B8 B9 100.7(4) . . . . ?
B11 B7 B8 B9 0.5(5) . . . . ?
C2 B7 B8 B12 98.7(5) . . . . ?
B3 B7 B8 B12 137.2(5) . . . . ?
B11 B7 B8 B12 36.9(4) . . . . ?
C1 B4 B9 B12 65.3(6) . . . . ?
B8 B4 B9 B12 -36.2(5) . . . . ?
B3 B4 B9 B12 2.4(6) . . . . ?
B5 B4 B9 B12 100.9(5) . . . . ?
C1 B4 B9 B8 101.5(5) . . . . ?
B3 B4 B9 B8 38.6(4) . . . . ?
B5 B4 B9 B8 137.1(5) . . . . ?
C1 B4 B9 B5 -35.6(4) . . . . ?
B8 B4 B9 B5 -137.1(5) . . . . ?
B3 B4 B9 B5 -98.5(5) . . . . ?
C1 B4 B9 B10 2.0(6) . . . . ?
B8 B4 B9 B10 -99.5(5) . . . . ?
B3 B4 B9 B10 -60.9(6) . . . . ?
B5 B4 B9 B10 37.6(4) . . . . ?
B4 B8 B9 B12 140.0(5) . . . . ?
B3 B8 B9 B12 100.9(5) . . . . ?
B7 B8 B9 B12 36.6(4) . . . . ?
B3 B8 B9 B4 -39.1(4) . . . . ?
B7 B8 B9 B4 -103.3(4) . . . . ?
B12 B8 B9 B4 -140.0(5) . . . . ?
B4 B8 B9 B5 38.3(4) . . . . ?
B3 B8 B9 B5 -0.8(6) . . . . ?
B7 B8 B9 B5 -65.0(5) . . . . ?
B12 B8 B9 B5 -101.7(5) . . . . ?
B4 B8 B9 B10 101.7(4) . . . . ?
B3 B8 B9 B10 62.5(5) . . . . ?
B7 B8 B9 B10 -1.7(5) . . . . ?
B12 B8 B9 B10 -38.3(4) . . . . ?
C1 B5 B9 B12 -66.2(6) . . . . ?
B6 B5 B9 B12 -1.3(6) . . . . ?
B10 B5 B9 B12 36.6(5) . . . . ?
B4 B5 B9 B12 -101.6(5) . . . . ?
C1 B5 B9 B4 35.4(4) . . . . ?
B6 B5 B9 B4 100.3(5) . . . . ?
B10 B5 B9 B4 138.2(5) . . . . ?
C1 B5 B9 B8 -2.3(6) . . . . ?
B6 B5 B9 B8 62.6(6) . . . . ?
B10 B5 B9 B8 100.4(5) . . . . ?
B4 B5 B9 B8 -37.7(4) . . . . ?
C1 B5 B9 B10 -102.7(5) . . . . ?
B6 B5 B9 B10 -37.9(4) . . . . ?
B4 B5 B9 B10 -138.2(5) . . . . ?
C2 B6 B10 B11 -37.3(4) . . . . ?
B5 B6 B10 B11 -140.7(5) . . . . ?
C1 B6 B10 B11 -105.2(5) . . . . ?
C2 B6 B10 B12 2.2(6) . . . . ?
B5 B6 B10 B12 -101.3(5) . . . . ?
C1 B6 B10 B12 -65.7(5) . . . . ?
B11 B6 B10 B12 39.5(4) . . . . ?
C2 B6 B10 B9 65.3(5) . . . . ?
B5 B6 B10 B9 -38.1(4) . . . . ?
C1 B6 B10 B9 -2.6(6) . . . . ?
B11 B6 B10 B9 102.6(5) . . . . ?
C2 B6 B10 B5 103.4(5) . . . . ?
C1 B6 B10 B5 35.5(4) . . . . ?
B11 B6 B10 B5 140.7(5) . . . . ?
B12 B9 B10 B11 -36.5(4) . . . . ?
B4 B9 B10 B11 64.8(5) . . . . ?
B8 B9 B10 B11 2.3(5) . . . . ?
B5 B9 B10 B11 102.6(4) . . . . ?
B4 B9 B10 B12 101.3(5) . . . . ?
B8 B9 B10 B12 38.7(4) . . . . ?
B5 B9 B10 B12 139.0(5) . . . . ?
B12 B9 B10 B6 -100.8(5) . . . . ?
B4 B9 B10 B6 0.4(6) . . . . ?
B8 B9 B10 B6 -62.1(5) . . . . ?
B5 B9 B10 B6 38.2(4) . . . . ?
B12 B9 B10 B5 -139.0(5) . . . . ?
B4 B9 B10 B5 -37.8(4) . . . . ?
B8 B9 B10 B5 -100.3(5) . . . . ?
C1 B5 B10 B11 -2.9(6) . . . . ?
B9 B5 B10 B11 -101.1(5) . . . . ?
B6 B5 B10 B11 36.0(4) . . . . ?
B4 B5 B10 B11 -64.0(6) . . . . ?
C1 B5 B10 B12 61.5(5) . . . . ?
B9 B5 B10 B12 -36.7(5) . . . . ?
B6 B5 B10 B12 100.4(5) . . . . ?
B4 B5 B10 B12 0.4(6) . . . . ?
C1 B5 B10 B6 -38.9(4) . . . . ?
B9 B5 B10 B6 -137.1(5) . . . . ?
B4 B5 B10 B6 -100.0(5) . . . . ?
C1 B5 B10 B9 98.2(5) . . . . ?
B6 B5 B10 B9 137.1(5) . . . . ?
B4 B5 B10 B9 37.1(4) . . . . ?
B12 B10 B11 C2 -98.3(5) . . . . ?
B6 B10 B11 C2 37.6(4) . . . . ?
B9 B10 B11 C2 -62.1(5) . . . . ?
B5 B10 B11 C2 1.9(6) . . . . ?
B6 B10 B11 B12 135.9(5) . . . . ?
B9 B10 B11 B12 36.2(4) . . . . ?
B5 B10 B11 B12 100.2(5) . . . . ?
B12 B10 B11 B6 -135.9(5) . . . . ?
B9 B10 B11 B6 -99.7(4) . . . . ?
B5 B10 B11 B6 -35.7(4) . . . . ?
B12 B10 B11 B7 -38.2(4) . . . . ?
B6 B10 B11 B7 97.7(4) . . . . ?
B9 B10 B11 B7 -1.9(5) . . . . ?
B5 B10 B11 B7 62.0(5) . . . . ?
B10 B6 B11 C2 -136.6(5) . . . . ?
B5 B6 B11 C2 -101.0(5) . . . . ?
C1 B6 B11 C2 -40.8(4) . . . . ?
C2 B6 B11 B10 136.6(5) . . . . ?
B5 B6 B11 B10 35.6(4) . . . . ?
C1 B6 B11 B10 95.8(5) . . . . ?
C2 B6 B11 B12 97.7(5) . . . . ?
B10 B6 B11 B12 -39.0(4) . . . . ?
B5 B6 B11 B12 -3.4(6) . . . . ?
C1 B6 B11 B12 56.8(5) . . . . ?
C2 B6 B11 B7 35.1(4) . . . . ?
B10 B6 B11 B7 -101.5(5) . . . . ?
B5 B6 B11 B7 -65.9(5) . . . . ?
C1 B6 B11 B7 -5.7(6) . . . . ?
B8 B7 B11 C2 99.2(4) . . . . ?
B12 B7 B11 C2 136.5(4) . . . . ?
B3 B7 B11 C2 36.5(4) . . . . ?
C2 B7 B11 B10 -98.3(4) . . . . ?
B8 B7 B11 B10 0.9(5) . . . . ?
B12 B7 B11 B10 38.2(4) . . . . ?
B3 B7 B11 B10 -61.8(5) . . . . ?
C2 B7 B11 B12 -136.5(4) . . . . ?
B8 B7 B11 B12 -37.3(4) . . . . ?
B3 B7 B11 B12 -100.0(5) . . . . ?
C2 B7 B11 B6 -35.6(4) . . . . ?
B8 B7 B11 B6 63.6(5) . . . . ?
B12 B7 B11 B6 100.9(5) . . . . ?
B3 B7 B11 B6 0.9(6) . . . . ?
B11 B10 B12 B9 139.8(4) . . . . ?
B6 B10 B12 B9 100.2(5) . . . . ?
B5 B10 B12 B9 36.7(4) . . . . ?
B6 B10 B12 B11 -39.6(4) . . . . ?
B9 B10 B12 B11 -139.8(4) . . . . ?
B5 B10 B12 B11 -103.1(5) . . . . ?
B11 B10 B12 B7 38.5(4) . . . . ?
B6 B10 B12 B7 -1.1(6) . . . . ?
B9 B10 B12 B7 -101.2(5) . . . . ?
B5 B10 B12 B7 -64.6(6) . . . . ?
B11 B10 B12 B8 101.3(5) . . . . ?
B6 B10 B12 B8 61.7(6) . . . . ?
B9 B10 B12 B8 -38.5(4) . . . . ?
B5 B10 B12 B8 -1.8(6) . . . . ?
B4 B9 B12 B10 -101.0(5) . . . . ?
B8 B9 B12 B10 -136.7(4) . . . . ?
B5 B9 B12 B10 -36.8(4) . . . . ?
B4 B9 B12 B11 -64.9(6) . . . . ?
B8 B9 B12 B11 -100.6(5) . . . . ?
B5 B9 B12 B11 -0.8(6) . . . . ?
B10 B9 B12 B11 36.1(4) . . . . ?
B4 B9 B12 B7 -0.7(6) . . . . ?
B8 B9 B12 B7 -36.4(4) . . . . ?
B5 B9 B12 B7 63.5(6) . . . . ?
B10 B9 B12 B7 100.3(5) . . . . ?
B4 B9 B12 B8 35.7(4) . . . . ?
B5 B9 B12 B8 99.9(5) . . . . ?
B10 B9 B12 B8 136.7(4) . . . . ?
C2 B11 B12 B10 100.1(4) . . . . ?
B6 B11 B12 B10 39.0(4) . . . . ?
B7 B11 B12 B10 137.0(4) . . . . ?
C2 B11 B12 B9 63.6(6) . . . . ?
B10 B11 B12 B9 -36.4(4) . . . . ?
B6 B11 B12 B9 2.5(6) . . . . ?
B7 B11 B12 B9 100.5(5) . . . . ?
C2 B11 B12 B7 -36.9(4) . . . . ?
B10 B11 B12 B7 -137.0(4) . . . . ?
B6 B11 B12 B7 -98.0(4) . . . . ?
C2 B11 B12 B8 0.1(6) . . . . ?
B10 B11 B12 B8 -100.0(5) . . . . ?
B6 B11 B12 B8 -61.0(6) . . . . ?
B7 B11 B12 B8 37.0(4) . . . . ?
C2 B7 B12 B10 -0.5(6) . . . . ?
B8 B7 B12 B10 100.4(5) . . . . ?
B3 B7 B12 B10 62.6(6) . . . . ?
B11 B7 B12 B10 -38.1(4) . . . . ?
C2 B7 B12 B9 -64.4(6) . . . . ?
B8 B7 B12 B9 36.5(4) . . . . ?
B3 B7 B12 B9 -1.3(6) . . . . ?
B11 B7 B12 B9 -102.0(5) . . . . ?
C2 B7 B12 B11 37.6(4) . . . . ?
B8 B7 B12 B11 138.5(4) . . . . ?
B3 B7 B12 B11 100.7(4) . . . . ?
C2 B7 B12 B8 -100.9(4) . . . . ?
B3 B7 B12 B8 -37.8(4) . . . . ?
B11 B7 B12 B8 -138.5(4) . . . . ?
B4 B8 B12 B10 2.6(6) . . . . ?
B3 B8 B12 B10 -61.8(6) . . . . ?
B7 B8 B12 B10 -100.4(5) . . . . ?
B9 B8 B12 B10 38.8(4) . . . . ?
B4 B8 B12 B9 -36.2(4) . . . . ?
B3 B8 B12 B9 -100.6(5) . . . . ?
B7 B8 B12 B9 -139.2(4) . . . . ?
B4 B8 B12 B11 65.6(6) . . . . ?
B3 B8 B12 B11 1.2(6) . . . . ?
B7 B8 B12 B11 -37.4(4) . . . . ?
B9 B8 B12 B11 101.7(5) . . . . ?
B4 B8 B12 B7 103.0(5) . . . . ?
B3 B8 B12 B7 38.6(4) . . . . ?
B9 B8 B12 B7 139.2(4) . . . . ?
C22 B103 B104 C21 -42.5(4) . . . . ?
B108 B103 B104 C21 -139.5(5) . . . . ?
B107 B103 B104 C21 -102.6(5) . . . . ?
C22 B103 B104 B109 58.6(6) . . . . ?
C21 B103 B104 B109 101.1(5) . . . . ?
B108 B103 B104 B109 -38.4(4) . . . . ?
B107 B103 B104 B109 -1.5(6) . . . . ?
C22 B103 B104 B108 97.0(5) . . . . ?
C21 B103 B104 B108 139.5(5) . . . . ?
B107 B103 B104 B108 36.9(4) . . . . ?
C22 B103 B104 B105 -4.8(6) . . . . ?
C21 B103 B104 B105 37.7(4) . . . . ?
B108 B103 B104 B105 -101.8(5) . . . . ?
B107 B103 B104 B105 -64.9(6) . . . . ?
B109 B104 B105 C21 -140.0(5) . . . . ?
B108 B104 B105 C21 -101.6(5) . . . . ?
B103 B104 B105 C21 -38.7(4) . . . . ?
C21 B104 B105 B110 102.4(5) . . . . ?
B109 B104 B105 B110 -37.7(4) . . . . ?
B108 B104 B105 B110 0.7(6) . . . . ?
B103 B104 B105 B110 63.7(6) . . . . ?
C21 B104 B105 B106 38.8(4) . . . . ?
B109 B104 B105 B106 -101.2(5) . . . . ?
B108 B104 B105 B106 -62.8(6) . . . . ?
B103 B104 B105 B106 0.1(6) . . . . ?
C21 B104 B105 B109 140.0(5) . . . . ?
B108 B104 B105 B109 38.4(4) . . . . ?
B103 B104 B105 B109 101.3(5) . . . . ?
C21 B105 B106 C22 41.9(4) . . . . ?
B110 B105 B106 C22 -97.2(5) . . . . ?
B109 B105 B106 C22 -57.4(6) . . . . ?
B104 B105 B106 C22 4.6(6) . . . . ?
B110 B105 B106 C21 -139.0(4) . . . . ?
B109 B105 B106 C21 -99.3(4) . . . . ?
B104 B105 B106 C21 -37.2(4) . . . . ?
C21 B105 B106 B110 139.0(4) . . . . ?
B109 B105 B106 B110 39.8(4) . . . . ?
B104 B105 B106 B110 101.8(5) . . . . ?
C21 B105 B106 B111 103.3(4) . . . . ?
B110 B105 B106 B111 -35.7(4) . . . . ?
B109 B105 B106 B111 4.0(6) . . . . ?
B104 B105 B106 B111 66.0(6) . . . . ?
C21 B103 B107 C22 41.2(4) . . . . ?
B108 B103 B107 C22 138.2(4) . . . . ?
B104 B103 B107 C22 101.3(4) . . . . ?
C22 B103 B107 B111 -36.4(4) . . . . ?
C21 B103 B107 B111 4.9(6) . . . . ?
B108 B103 B107 B111 101.9(5) . . . . ?
B104 B103 B107 B111 64.9(5) . . . . ?
C22 B103 B107 B108 -138.2(4) . . . . ?
C21 B103 B107 B108 -97.0(5) . . . . ?
B104 B103 B107 B108 -36.9(4) . . . . ?
C22 B103 B107 B112 -100.0(4) . . . . ?
C21 B103 B107 B112 -58.7(6) . . . . ?
B108 B103 B107 B112 38.3(4) . . . . ?
B104 B103 B107 B112 1.3(6) . . . . ?
C22 B107 B108 B112 100.0(5) . . . . ?
B111 B107 B108 B112 37.2(4) . . . . ?
B103 B107 B108 B112 137.1(4) . . . . ?
C22 B107 B108 B104 0.5(6) . . . . ?
B111 B107 B108 B104 -62.3(6) . . . . ?
B112 B107 B108 B104 -99.5(5) . . . . ?
B103 B107 B108 B104 37.6(4) . . . . ?
C22 B107 B108 B103 -37.1(4) . . . . ?
B111 B107 B108 B103 -99.8(5) . . . . ?
B112 B107 B108 B103 -137.1(4) . . . . ?
C22 B107 B108 B109 63.1(6) . . . . ?
B111 B107 B108 B109 0.3(6) . . . . ?
B112 B107 B108 B109 -36.9(4) . . . . ?
B103 B107 B108 B109 100.2(5) . . . . ?
C21 B104 B108 B107 -0.7(6) . . . . ?
B109 B104 B108 B107 99.7(5) . . . . ?
B105 B104 B108 B107 61.5(5) . . . . ?
B103 B104 B108 B107 -37.5(4) . . . . ?
C21 B104 B108 B112 -64.1(6) . . . . ?
B109 B104 B108 B112 36.3(4) . . . . ?
B105 B104 B108 B112 -1.9(6) . . . . ?
B103 B104 B108 B112 -100.9(5) . . . . ?
C21 B104 B108 B103 36.8(4) . . . . ?
B109 B104 B108 B103 137.2(5) . . . . ?
B105 B104 B108 B103 99.0(5) . . . . ?
C21 B104 B108 B109 -100.4(5) . . . . ?
B105 B104 B108 B109 -38.2(4) . . . . ?
B103 B104 B108 B109 -137.2(5) . . . . ?
C22 B103 B108 B107 35.3(3) . . . . ?
C21 B103 B108 B107 104.2(4) . . . . ?
B104 B103 B108 B107 138.5(5) . . . . ?
C22 B103 B108 B112 -3.0(5) . . . . ?
C21 B103 B108 B112 66.0(5) . . . . ?
B107 B103 B108 B112 -38.2(4) . . . . ?
B104 B103 B108 B112 100.2(5) . . . . ?
C22 B103 B108 B104 -103.2(4) . . . . ?
C21 B103 B108 B104 -34.3(4) . . . . ?
B107 B103 B108 B104 -138.5(5) . . . . ?
C22 B103 B108 B109 -65.6(5) . . . . ?
C21 B103 B108 B109 3.3(6) . . . . ?
B107 B103 B108 B109 -100.9(5) . . . . ?
B104 B103 B108 B109 37.6(5) . . . . ?
C21 B104 B109 B112 65.3(5) . . . . ?
B108 B104 B109 B112 -36.9(5) . . . . ?
B105 B104 B109 B112 100.5(5) . . . . ?
B103 B104 B109 B112 1.1(6) . . . . ?
C21 B104 B109 B105 -35.2(4) . . . . ?
B108 B104 B109 B105 -137.4(5) . . . . ?
B103 B104 B109 B105 -99.4(5) . . . . ?
C21 B104 B109 B108 102.2(5) . . . . ?
B105 B104 B109 B108 137.4(5) . . . . ?
B103 B104 B109 B108 38.0(4) . . . . ?
C21 B104 B109 B110 1.6(5) . . . . ?
B108 B104 B109 B110 -100.6(5) . . . . ?
B105 B104 B109 B110 36.8(4) . . . . ?
B103 B104 B109 B110 -62.6(5) . . . . ?
C21 B105 B109 B104 34.5(4) . . . . ?
B110 B105 B109 B104 138.3(5) . . . . ?
B106 B105 B109 B104 98.7(5) . . . . ?
C21 B105 B109 B112 -67.3(6) . . . . ?
B110 B105 B109 B112 36.5(4) . . . . ?
B106 B105 B109 B112 -3.1(6) . . . . ?
B104 B105 B109 B112 -101.8(5) . . . . ?
C21 B105 B109 B108 -3.8(6) . . . . ?
B110 B105 B109 B108 100.0(5) . . . . ?
B106 B105 B109 B108 60.5(6) . . . . ?
B104 B105 B109 B108 -38.2(5) . . . . ?
C21 B105 B109 B110 -103.8(5) . . . . ?
B106 B105 B109 B110 -39.6(4) . . . . ?
B104 B105 B109 B110 -138.3(5) . . . . ?
B107 B108 B109 B104 -101.8(5) . . . . ?
B112 B108 B109 B104 -138.9(5) . . . . ?
B103 B108 B109 B104 -38.2(5) . . . . ?
B107 B108 B109 B112 37.1(5) . . . . ?
B104 B108 B109 B112 138.9(5) . . . . ?
B103 B108 B109 B112 100.7(5) . . . . ?
B107 B108 B109 B105 -63.4(6) . . . . ?
B112 B108 B109 B105 -100.5(5) . . . . ?
B104 B108 B109 B105 38.4(5) . . . . ?
B103 B108 B109 B105 0.2(6) . . . . ?
B107 B108 B109 B110 -1.0(6) . . . . ?
B112 B108 B109 B110 -38.1(5) . . . . ?
B104 B108 B109 B110 100.8(5) . . . . ?
B103 B108 B109 B110 62.6(6) . . . . ?
C21 B105 B110 B111 -1.5(6) . . . . ?
B106 B105 B110 B111 36.0(4) . . . . ?
B109 B105 B110 B111 -99.7(5) . . . . ?
B104 B105 B110 B111 -62.9(6) . . . . ?
C21 B105 B110 B106 -37.6(4) . . . . ?
B109 B105 B110 B106 -135.8(4) . . . . ?
B104 B105 B110 B106 -98.9(4) . . . . ?
C21 B105 B110 B112 62.1(6) . . . . ?
B106 B105 B110 B112 99.7(5) . . . . ?
B109 B105 B110 B112 -36.1(4) . . . . ?
B104 B105 B110 B112 0.7(6) . . . . ?
C21 B105 B110 B109 98.2(5) . . . . ?
B106 B105 B110 B109 135.8(4) . . . . ?
B104 B105 B110 B109 36.9(4) . . . . ?
C22 B106 B110 B105 103.8(5) . . . . ?
C21 B106 B110 B105 35.2(4) . . . . ?
B111 B106 B110 B105 140.2(5) . . . . ?
C22 B106 B110 B111 -36.4(4) . . . . ?
C21 B106 B110 B111 -105.0(4) . . . . ?
B105 B106 B110 B111 -140.2(5) . . . . ?
C22 B106 B110 B112 2.5(6) . . . . ?
C21 B106 B110 B112 -66.2(5) . . . . ?
B105 B106 B110 B112 -101.4(5) . . . . ?
B111 B106 B110 B112 38.8(5) . . . . ?
C22 B106 B110 B109 64.6(5) . . . . ?
C21 B106 B110 B109 -4.0(5) . . . . ?
B105 B106 B110 B109 -39.2(4) . . . . ?
B111 B106 B110 B109 101.0(5) . . . . ?
B104 B109 B110 B105 -37.5(4) . . . . ?
B112 B109 B110 B105 -139.3(5) . . . . ?
B108 B109 B110 B105 -101.2(5) . . . . ?
B104 B109 B110 B111 64.9(6) . . . . ?
B112 B109 B110 B111 -36.8(5) . . . . ?
B105 B109 B110 B111 102.5(5) . . . . ?
B108 B109 B110 B111 1.3(6) . . . . ?
B104 B109 B110 B106 1.6(5) . . . . ?
B112 B109 B110 B106 -100.1(5) . . . . ?
B105 B109 B110 B106 39.1(4) . . . . ?
B108 B109 B110 B106 -62.0(6) . . . . ?
B104 B109 B110 B112 101.7(5) . . . . ?
B105 B109 B110 B112 139.3(5) . . . . ?
B108 B109 B110 B112 38.1(5) . . . . ?
B108 B107 B111 C22 99.9(5) . . . . ?
B112 B107 B111 C22 137.0(5) . . . . ?
B103 B107 B111 C22 36.5(4) . . . . ?
C22 B107 B111 B110 -99.4(5) . . . . ?
B108 B107 B111 B110 0.5(6) . . . . ?
B112 B107 B111 B110 37.6(4) . . . . ?
B103 B107 B111 B110 -62.9(6) . . . . ?
C22 B107 B111 B112 -137.0(5) . . . . ?
B108 B107 B111 B112 -37.1(5) . . . . ?
B103 B107 B111 B112 -100.5(5) . . . . ?
C22 B107 B111 B106 -36.3(4) . . . . ?
B108 B107 B111 B106 63.6(6) . . . . ?
B112 B107 B111 B106 100.7(5) . . . . ?
B103 B107 B111 B106 0.2(6) . . . . ?
B105 B110 B111 C22 1.7(6) . . . . ?
B106 B110 B111 C22 37.7(4) . . . . ?
B112 B110 B111 C22 -98.5(5) . . . . ?
B109 B110 B111 C22 -62.0(6) . . . . ?
B105 B110 B111 B107 62.6(6) . . . . ?
B106 B110 B111 B107 98.6(5) . . . . ?
B112 B110 B111 B107 -37.6(5) . . . . ?
B109 B110 B111 B107 -1.1(6) . . . . ?
B105 B110 B111 B112 100.2(5) . . . . ?
B106 B110 B111 B112 136.2(5) . . . . ?
B109 B110 B111 B112 36.5(5) . . . . ?
B105 B110 B111 B106 -36.0(4) . . . . ?
B112 B110 B111 B106 -136.2(5) . . . . ?
B109 B110 B111 B106 -99.7(5) . . . . ?
C21 B106 B111 C22 -40.5(4) . . . . ?
B105 B106 B111 C22 -102.0(5) . . . . ?
B110 B106 B111 C22 -137.6(5) . . . . ?
C22 B106 B111 B107 35.4(4) . . . . ?
C21 B106 B111 B107 -5.1(6) . . . . ?
B105 B106 B111 B107 -66.5(5) . . . . ?
B110 B106 B111 B107 -102.2(5) . . . . ?
C22 B106 B111 B110 137.6(5) . . . . ?
C21 B106 B111 B110 97.0(5) . . . . ?
B105 B106 B111 B110 35.6(4) . . . . ?
C22 B106 B111 B112 98.6(5) . . . . ?
C21 B106 B111 B112 58.0(5) . . . . ?
B105 B106 B111 B112 -3.4(6) . . . . ?
B110 B106 B111 B112 -39.0(4) . . . . ?
B104 B109 B112 B107 -0.2(6) . . . . ?
B105 B109 B112 B107 64.0(5) . . . . ?
B108 B109 B112 B107 -37.3(4) . . . . ?
B110 B109 B112 B107 100.0(5) . . . . ?
B104 B109 B112 B111 -63.2(6) . . . . ?
B105 B109 B112 B111 1.0(6) . . . . ?
B108 B109 B112 B111 -100.3(5) . . . . ?
B110 B109 B112 B111 37.0(4) . . . . ?
B104 B109 B112 B108 37.0(4) . . . . ?
B105 B109 B112 B108 101.3(5) . . . . ?
B110 B109 B112 B108 137.3(5) . . . . ?
B104 B109 B112 B110 -100.3(5) . . . . ?
B105 B109 B112 B110 -36.0(4) . . . . ?
B108 B109 B112 B110 -137.3(5) . . . . ?
C22 B107 B112 B109 -63.4(6) . . . . ?
B111 B107 B112 B109 -101.3(5) . . . . ?
B108 B107 B112 B109 37.5(4) . . . . ?
B103 B107 B112 B109 -0.7(6) . . . . ?
C22 B107 B112 B111 37.8(4) . . . . ?
B108 B107 B112 B111 138.8(5) . . . . ?
B103 B107 B112 B111 100.6(5) . . . . ?
C22 B107 B112 B108 -100.9(5) . . . . ?
B111 B107 B112 B108 -138.8(5) . . . . ?
B103 B107 B112 B108 -38.2(4) . . . . ?
C22 B107 B112 B110 0.6(6) . . . . ?
B111 B107 B112 B110 -37.2(5) . . . . ?
B108 B107 B112 B110 101.6(5) . . . . ?
B103 B107 B112 B110 63.4(6) . . . . ?
C22 B111 B112 B109 64.0(5) . . . . ?
B107 B111 B112 B109 100.8(5) . . . . ?
B110 B111 B112 B109 -37.4(4) . . . . ?
B106 B111 B112 B109 1.4(6) . . . . ?
C22 B111 B112 B107 -36.7(4) . . . . ?
B110 B111 B112 B107 -138.2(5) . . . . ?
B106 B111 B112 B107 -99.3(5) . . . . ?
C22 B111 B112 B108 0.1(5) . . . . ?
B107 B111 B112 B108 36.8(4) . . . . ?
B110 B111 B112 B108 -101.4(5) . . . . ?
B106 B111 B112 B108 -62.5(5) . . . . ?
C22 B111 B112 B110 101.4(5) . . . . ?
B107 B111 B112 B110 138.2(5) . . . . ?
B106 B111 B112 B110 38.8(4) . . . . ?
B107 B108 B112 B109 -138.4(5) . . . . ?
B104 B108 B112 B109 -36.2(4) . . . . ?
B103 B108 B112 B109 -100.0(5) . . . . ?
B104 B108 B112 B107 102.2(5) . . . . ?
B103 B108 B112 B107 38.4(4) . . . . ?
B109 B108 B112 B107 138.4(5) . . . . ?
B107 B108 B112 B111 -36.6(4) . . . . ?
B104 B108 B112 B111 65.6(5) . . . . ?
B103 B108 B112 B111 1.8(5) . . . . ?
B109 B108 B112 B111 101.8(5) . . . . ?
B107 B108 B112 B110 -99.8(5) . . . . ?
B104 B108 B112 B110 2.4(6) . . . . ?
B103 B108 B112 B110 -61.4(5) . . . . ?
B109 B108 B112 B110 38.5(4) . . . . ?
B105 B110 B112 B109 36.5(4) . . . . ?
B111 B110 B112 B109 138.7(5) . . . . ?
B106 B110 B112 B109 99.8(5) . . . . ?
B105 B110 B112 B107 -65.2(6) . . . . ?
B111 B110 B112 B107 37.0(4) . . . . ?
B106 B110 B112 B107 -1.9(6) . . . . ?
B109 B110 B112 B107 -101.7(5) . . . . ?
B105 B110 B112 B111 -102.2(5) . . . . ?
B106 B110 B112 B111 -38.9(4) . . . . ?
B109 B110 B112 B111 -138.7(5) . . . . ?
B105 B110 B112 B108 -1.9(6) . . . . ?
B111 B110 B112 B108 100.2(5) . . . . ?
B106 B110 B112 B108 61.3(6) . . . . ?
B109 B110 B112 B108 -38.4(4) . . . . ?
P1 N1 C1 B4 -93.6(6) . . . . ?
P1 N1 C1 B5 -9.5(8) . . . . ?
P1 N1 C1 B3 -167.4(4) . . . . ?
P1 N1 C1 B6 65.7(6) . . . . ?
P1 N1 C1 C2 128.4(4) . . . . ?
B8 B4 C1 N1 -139.7(5) . . . . ?
B9 B4 C1 N1 156.7(5) . . . . ?
B3 B4 C1 N1 -102.6(6) . . . . ?
B5 B4 C1 N1 120.2(6) . . . . ?
B8 B4 C1 B5 100.2(5) . . . . ?
B9 B4 C1 B5 36.5(4) . . . . ?
B3 B4 C1 B5 137.2(4) . . . . ?
B8 B4 C1 B3 -37.1(4) . . . . ?
B9 B4 C1 B3 -100.8(5) . . . . ?
B5 B4 C1 B3 -137.2(4) . . . . ?
B8 B4 C1 B6 59.9(6) . . . . ?
B9 B4 C1 B6 -3.8(6) . . . . ?
B3 B4 C1 B6 96.9(4) . . . . ?
B5 B4 C1 B6 -40.3(4) . . . . ?
B8 B4 C1 C2 0.9(6) . . . . ?
B9 B4 C1 C2 -62.8(5) . . . . ?
B3 B4 C1 C2 37.9(4) . . . . ?
B5 B4 C1 C2 -99.3(4) . . . . ?
B9 B5 C1 N1 -153.5(5) . . . . ?
B6 B5 C1 N1 105.5(6) . . . . ?
B10 B5 C1 N1 143.4(5) . . . . ?
B4 B5 C1 N1 -117.3(6) . . . . ?
B9 B5 C1 B4 -36.2(4) . . . . ?
B6 B5 C1 B4 -137.1(4) . . . . ?
B10 B5 C1 B4 -99.3(5) . . . . ?
B9 B5 C1 B3 4.8(6) . . . . ?
B6 B5 C1 B3 -96.2(4) . . . . ?
B10 B5 C1 B3 -58.3(6) . . . . ?
B4 B5 C1 B3 41.0(4) . . . . ?
B9 B5 C1 B6 101.0(5) . . . . ?
B10 B5 C1 B6 37.9(4) . . . . ?
B4 B5 C1 B6 137.1(4) . . . . ?
B9 B5 C1 C2 65.6(5) . . . . ?
B6 B5 C1 C2 -35.4(3) . . . . ?
B10 B5 C1 C2 2.5(5) . . . . ?
B4 B5 C1 C2 101.8(4) . . . . ?
C2 B3 C1 N1 -104.5(4) . . . . ?
B8 B3 C1 N1 156.0(4) . . . . ?
B4 B3 C1 N1 119.7(5) . . . . ?
B7 B3 C1 N1 -140.8(4) . . . . ?
C2 B3 C1 B4 135.8(4) . . . . ?
B8 B3 C1 B4 36.3(4) . . . . ?
B7 B3 C1 B4 99.5(5) . . . . ?
C2 B3 C1 B5 94.2(4) . . . . ?
B8 B3 C1 B5 -5.3(6) . . . . ?
B4 B3 C1 B5 -41.6(4) . . . . ?
B7 B3 C1 B5 57.9(6) . . . . ?
C2 B3 C1 B6 28.7(4) . . . . ?
B8 B3 C1 B6 -70.8(5) . . . . ?
B4 B3 C1 B6 -107.1(4) . . . . ?
B7 B3 C1 B6 -7.7(5) . . . . ?
B8 B3 C1 C2 -99.5(4) . . . . ?
B4 B3 C1 C2 -135.8(4) . . . . ?
B7 B3 C1 C2 -36.4(4) . . . . ?
C2 B6 C1 N1 101.8(5) . . . . ?
B10 B6 C1 N1 -158.1(5) . . . . ?
B5 B6 C1 N1 -120.7(5) . . . . ?
B11 B6 C1 N1 139.6(5) . . . . ?
C2 B6 C1 B4 -96.0(4) . . . . ?
B10 B6 C1 B4 4.1(6) . . . . ?
B5 B6 C1 B4 41.4(4) . . . . ?
B11 B6 C1 B4 -58.2(6) . . . . ?
C2 B6 C1 B5 -137.4(4) . . . . ?
B10 B6 C1 B5 -37.3(4) . . . . ?
B11 B6 C1 B5 -99.6(5) . . . . ?
C2 B6 C1 B3 -29.5(4) . . . . ?
B10 B6 C1 B3 70.6(5) . . . . ?
B5 B6 C1 B3 107.9(4) . . . . ?
B11 B6 C1 B3 8.3(5) . . . . ?
B10 B6 C1 C2 100.1(4) . . . . ?
B5 B6 C1 C2 137.4(4) . . . . ?
B11 B6 C1 C2 37.8(4) . . . . ?
B8 B7 C2 B11 -101.2(5) . . . . ?
B12 B7 C2 B11 -38.0(4) . . . . ?
B3 B7 C2 B11 -139.2(5) . . . . ?
B8 B7 C2 B6 -61.2(5) . . . . ?
B12 B7 C2 B6 2.0(6) . . . . ?
B3 B7 C2 B6 -99.2(5) . . . . ?
B11 B7 C2 B6 40.0(4) . . . . ?
B8 B7 C2 B3 38.0(4) . . . . ?
B12 B7 C2 B3 101.2(5) . . . . ?
B11 B7 C2 B3 139.2(5) . . . . ?
B8 B7 C2 S1 145.8(4) . . . . ?
B12 B7 C2 S1 -151.0(4) . . . . ?
B3 B7 C2 S1 107.7(5) . . . . ?
B11 B7 C2 S1 -113.0(5) . . . . ?
B8 B7 C2 C1 2.4(5) . . . . ?
B12 B7 C2 C1 65.6(5) . . . . ?
B3 B7 C2 C1 -35.6(4) . . . . ?
B11 B7 C2 C1 103.6(4) . . . . ?
B10 B11 C2 B7 100.5(5) . . . . ?
B12 B11 C2 B7 38.0(4) . . . . ?
B6 B11 C2 B7 138.7(5) . . . . ?
B10 B11 C2 B6 -38.2(4) . . . . ?
B12 B11 C2 B6 -100.7(5) . . . . ?
B7 B11 C2 B6 -138.7(5) . . . . ?
B10 B11 C2 B3 61.1(5) . . . . ?
B12 B11 C2 B3 -1.3(6) . . . . ?
B6 B11 C2 B3 99.3(5) . . . . ?
B7 B11 C2 B3 -39.4(4) . . . . ?
B10 B11 C2 S1 -140.6(4) . . . . ?
B12 B11 C2 S1 157.0(4) . . . . ?
B6 B11 C2 S1 -102.3(4) . . . . ?
B7 B11 C2 S1 118.9(5) . . . . ?
B10 B11 C2 C1 -0.3(5) . . . . ?
B12 B11 C2 C1 -62.7(5) . . . . ?
B6 B11 C2 C1 38.0(4) . . . . ?
B7 B11 C2 C1 -100.8(4) . . . . ?
B10 B6 C2 B7 -2.7(6) . . . . ?
B5 B6 C2 B7 60.7(5) . . . . ?
C1 B6 C2 B7 97.3(4) . . . . ?
B11 B6 C2 B7 -40.4(4) . . . . ?
B10 B6 C2 B11 37.7(4) . . . . ?
B5 B6 C2 B11 101.0(4) . . . . ?
C1 B6 C2 B11 137.6(4) . . . . ?
B10 B6 C2 B3 -70.3(5) . . . . ?
B5 B6 C2 B3 -7.0(5) . . . . ?
C1 B6 C2 B3 29.6(3) . . . . ?
B11 B6 C2 B3 -108.0(4) . . . . ?
B10 B6 C2 S1 154.1(4) . . . . ?
B5 B6 C2 S1 -142.6(3) . . . . ?
C1 B6 C2 S1 -106.0(3) . . . . ?
B11 B6 C2 S1 116.4(4) . . . . ?
B10 B6 C2 C1 -99.9(4) . . . . ?
B5 B6 C2 C1 -36.6(3) . . . . ?
B11 B6 C2 C1 -137.6(4) . . . . ?
C1 B3 C2 B7 -138.4(4) . . . . ?
B8 B3 C2 B7 -37.8(4) . . . . ?
B4 B3 C2 B7 -100.1(4) . . . . ?
C1 B3 C2 B11 -98.6(4) . . . . ?
B8 B3 C2 B11 2.1(6) . . . . ?
B4 B3 C2 B11 -60.2(5) . . . . ?
B7 B3 C2 B11 39.9(4) . . . . ?
C1 B3 C2 B6 -30.5(3) . . . . ?
B8 B3 C2 B6 70.1(5) . . . . ?
B4 B3 C2 B6 7.8(5) . . . . ?
B7 B3 C2 B6 107.9(4) . . . . ?
C1 B3 C2 S1 102.3(4) . . . . ?
B8 B3 C2 S1 -157.1(4) . . . . ?
B4 B3 C2 S1 140.6(4) . . . . ?
B7 B3 C2 S1 -119.3(4) . . . . ?
B8 B3 C2 C1 100.6(4) . . . . ?
B4 B3 C2 C1 38.4(3) . . . . ?
B7 B3 C2 C1 138.4(4) . . . . ?
Pd1 S1 C2 B7 -22.0(5) . . . . ?
Pd1 S1 C2 B11 -102.6(4) . . . . ?
Pd1 S1 C2 B6 -175.1(3) . . . . ?
Pd1 S1 C2 B3 54.6(3) . . . . ?
Pd1 S1 C2 C1 119.1(3) . . . . ?
N1 C1 C2 B7 143.6(5) . . . . ?
B4 C1 C2 B7 -2.1(5) . . . . ?
B5 C1 C2 B7 -69.4(5) . . . . ?
B3 C1 C2 B7 38.3(4) . . . . ?
B6 C1 C2 B7 -107.6(4) . . . . ?
N1 C1 C2 B11 -148.5(4) . . . . ?
B4 C1 C2 B11 65.8(5) . . . . ?
B5 C1 C2 B11 -1.5(5) . . . . ?
B3 C1 C2 B11 106.2(4) . . . . ?
B6 C1 C2 B11 -39.7(4) . . . . ?
N1 C1 C2 B6 -108.8(5) . . . . ?
B4 C1 C2 B6 105.5(4) . . . . ?
B5 C1 C2 B6 38.2(4) . . . . ?
B3 C1 C2 B6 145.9(4) . . . . ?
N1 C1 C2 B3 105.3(5) . . . . ?
B4 C1 C2 B3 -40.4(4) . . . . ?
B5 C1 C2 B3 -107.7(4) . . . . ?
B6 C1 C2 B3 -145.9(4) . . . . ?
N1 C1 C2 S1 -4.7(5) . . . . ?
B4 C1 C2 S1 -150.4(4) . . . . ?
B5 C1 C2 S1 142.3(4) . . . . ?
B3 C1 C2 S1 -110.0(4) . . . . ?
B6 C1 C2 S1 104.1(4) . . . . ?
N1 P1 C3 C4 -5.7(5) . . . . ?
C15 P1 C3 C4 113.0(4) . . . . ?
C9 P1 C3 C4 -132.2(4) . . . . ?
N1 P1 C3 C8 -178.7(4) . . . . ?
C15 P1 C3 C8 -60.0(5) . . . . ?
C9 P1 C3 C8 54.8(5) . . . . ?
C8 C3 C4 C5 1.4(8) . . . . ?
P1 C3 C4 C5 -171.4(4) . . . . ?
C3 C4 C5 C6 0.8(9) . . . . ?
C4 C5 C6 C7 -3.2(9) . . . . ?
C5 C6 C7 C8 3.6(9) . . . . ?
C6 C7 C8 C3 -1.4(8) . . . . ?
C4 C3 C8 C7 -1.1(8) . . . . ?
P1 C3 C8 C7 171.9(4) . . . . ?
N1 P1 C9 C10 -75.9(4) . . . . ?
C3 P1 C9 C10 43.4(4) . . . . ?
C15 P1 C9 C10 153.3(3) . . . . ?
N1 P1 C9 C14 98.2(4) . . . . ?
C3 P1 C9 C14 -142.5(4) . . . . ?
C15 P1 C9 C14 -32.6(4) . . . . ?
C14 C9 C10 C11 -0.2(7) . . . . ?
P1 C9 C10 C11 174.1(4) . . . . ?
C9 C10 C11 C12 0.9(7) . . . . ?
C10 C11 C12 C13 -0.5(8) . . . . ?
C11 C12 C13 C14 -0.5(8) . . . . ?
C12 C13 C14 C9 1.1(8) . . . . ?
C10 C9 C14 C13 -0.8(7) . . . . ?
P1 C9 C14 C13 -174.7(4) . . . . ?
N1 P1 C15 C20 25.9(5) . . . . ?
C3 P1 C15 C20 -87.9(4) . . . . ?
C9 P1 C15 C20 159.3(4) . . . . ?
N1 P1 C15 C16 -165.3(4) . . . . ?
C3 P1 C15 C16 80.9(5) . . . . ?
C9 P1 C15 C16 -32.0(5) . . . . ?
C20 C15 C16 C17 -0.1(8) . . . . ?
P1 C15 C16 C17 -168.4(4) . . . . ?
C15 C16 C17 C18 -1.0(8) . . . . ?
C16 C17 C18 C19 1.5(9) . . . . ?
C17 C18 C19 C20 -0.8(9) . . . . ?
C18 C19 C20 C15 -0.3(8) . . . . ?
C16 C15 C20 C19 0.8(8) . . . . ?
P1 C15 C20 C19 170.1(4) . . . . ?
P2 N2 C21 B104 1.6(8) . . . . ?
P2 N2 C21 B105 86.3(7) . . . . ?
P2 N2 C21 B103 -76.6(6) . . . . ?
P2 N2 C21 B106 157.6(4) . . . . ?
P2 N2 C21 C22 -139.9(4) . . . . ?
B109 B104 C21 N2 152.3(5) . . . . ?
B108 B104 C21 N2 -143.4(5) . . . . ?
B105 B104 C21 N2 116.3(6) . . . . ?
B103 B104 C21 N2 -107.0(6) . . . . ?
B109 B104 C21 B105 35.9(4) . . . . ?
B108 B104 C21 B105 100.2(5) . . . . ?
B103 B104 C21 B105 136.7(5) . . . . ?
B109 B104 C21 B103 -100.7(5) . . . . ?
B108 B104 C21 B103 -36.4(4) . . . . ?
B105 B104 C21 B103 -136.7(5) . . . . ?
B109 B104 C21 B106 -4.3(5) . . . . ?
B108 B104 C21 B106 60.0(5) . . . . ?
B105 B104 C21 B106 -40.2(4) . . . . ?
B103 B104 C21 B106 96.4(4) . . . . ?
B109 B104 C21 C22 -63.7(4) . . . . ?
B108 B104 C21 C22 0.6(5) . . . . ?
B105 B104 C21 C22 -99.7(4) . . . . ?
B103 B104 C21 C22 37.0(4) . . . . ?
B110 B105 C21 N2 137.7(5) . . . . ?
B106 B105 C21 N2 100.4(6) . . . . ?
B109 B105 C21 N2 -158.0(5) . . . . ?
B104 B105 C21 N2 -123.0(6) . . . . ?
B110 B105 C21 B104 -99.3(5) . . . . ?
B106 B105 C21 B104 -136.6(5) . . . . ?
B109 B105 C21 B104 -35.1(4) . . . . ?
B110 B105 C21 B103 -58.2(6) . . . . ?
B106 B105 C21 B103 -95.5(5) . . . . ?
B109 B105 C21 B103 6.1(6) . . . . ?
B104 B105 C21 B103 41.1(4) . . . . ?
B110 B105 C21 B106 37.3(4) . . . . ?
B109 B105 C21 B106 101.6(5) . . . . ?
B104 B105 C21 B106 136.6(5) . . . . ?
B110 B105 C21 C22 0.7(5) . . . . ?
B106 B105 C21 C22 -36.5(4) . . . . ?
B109 B105 C21 C22 65.0(5) . . . . ?
B104 B105 C21 C22 100.1(4) . . . . ?
C22 B103 C21 N2 -100.8(5) . . . . ?
B108 B103 C21 N2 159.3(5) . . . . ?
B107 B103 C21 N2 -137.9(5) . . . . ?
B104 B103 C21 N2 123.6(6) . . . . ?
C22 B103 C21 B104 135.6(5) . . . . ?
B108 B103 C21 B104 35.6(5) . . . . ?
B107 B103 C21 B104 98.5(5) . . . . ?
C22 B103 C21 B105 94.0(5) . . . . ?
B108 B103 C21 B105 -6.0(6) . . . . ?
B107 B103 C21 B105 56.9(6) . . . . ?
B104 B103 C21 B105 -41.6(5) . . . . ?
C22 B103 C21 B106 29.3(4) . . . . ?
B108 B103 C21 B106 -70.6(5) . . . . ?
B107 B103 C21 B106 -7.8(6) . . . . ?
B104 B103 C21 B106 -106.3(5) . . . . ?
B108 B103 C21 C22 -100.0(5) . . . . ?
B107 B103 C21 C22 -37.1(4) . . . . ?
B104 B103 C21 C22 -135.6(5) . . . . ?
C22 B106 C21 N2 104.1(4) . . . . ?
B105 B106 C21 N2 -119.5(5) . . . . ?
B110 B106 C21 N2 -155.5(4) . . . . ?
B111 B106 C21 N2 141.2(4) . . . . ?
C22 B106 C21 B104 -95.1(4) . . . . ?
B105 B106 C21 B104 41.3(4) . . . . ?
B110 B106 C21 B104 5.2(5) . . . . ?
B111 B106 C21 B104 -58.0(5) . . . . ?
C22 B106 C21 B105 -136.4(4) . . . . ?
B110 B106 C21 B105 -36.0(4) . . . . ?
B111 B106 C21 B105 -99.3(5) . . . . ?
C22 B106 C21 B103 -29.1(4) . . . . ?
B105 B106 C21 B103 107.3(5) . . . . ?
B110 B106 C21 B103 71.2(5) . . . . ?
B111 B106 C21 B103 7.9(6) . . . . ?
B105 B106 C21 C22 136.4(4) . . . . ?
B110 B106 C21 C22 100.4(4) . . . . ?
B111 B106 C21 C22 37.1(4) . . . . ?
B108 B107 C22 B111 -101.6(5) . . . . ?
B112 B107 C22 B111 -38.3(4) . . . . ?
B103 B107 C22 B111 -138.9(4) . . . . ?
B111 B107 C22 B103 138.9(4) . . . . ?
B108 B107 C22 B103 37.3(4) . . . . ?
B112 B107 C22 B103 100.6(5) . . . . ?
B111 B107 C22 B106 39.3(4) . . . . ?
B108 B107 C22 B106 -62.4(5) . . . . ?
B112 B107 C22 B106 1.0(6) . . . . ?
B103 B107 C22 B106 -99.6(4) . . . . ?
B111 B107 C22 S2 -111.4(5) . . . . ?
B108 B107 C22 S2 146.9(4) . . . . ?
B112 B107 C22 S2 -149.7(4) . . . . ?
B103 B107 C22 S2 109.7(5) . . . . ?
B111 B107 C22 C21 101.5(4) . . . . ?
B108 B107 C22 C21 -0.1(5) . . . . ?
B112 B107 C22 C21 63.2(5) . . . . ?
B103 B107 C22 C21 -37.4(3) . . . . ?
B110 B111 C22 B107 101.1(5) . . . . ?
B112 B111 C22 B107 37.9(4) . . . . ?
B106 B111 C22 B107 138.8(5) . . . . ?
B107 B111 C22 B103 -40.0(4) . . . . ?
B110 B111 C22 B103 61.1(5) . . . . ?
B112 B111 C22 B103 -2.1(5) . . . . ?
B106 B111 C22 B103 98.8(4) . . . . ?
B107 B111 C22 B106 -138.8(5) . . . . ?
B110 B111 C22 B106 -37.8(4) . . . . ?
B112 B111 C22 B106 -100.9(5) . . . . ?
B107 B111 C22 S2 121.3(4) . . . . ?
B110 B111 C22 S2 -137.6(4) . . . . ?
B112 B111 C22 S2 159.2(3) . . . . ?
B106 B111 C22 S2 -99.9(4) . . . . ?
B107 B111 C22 C21 -102.3(4) . . . . ?
B110 B111 C22 C21 -1.2(5) . . . . ?
B112 B111 C22 C21 -64.4(5) . . . . ?
B106 B111 C22 C21 36.5(4) . . . . ?
C21 B103 C22 B107 -137.3(4) . . . . ?
B108 B103 C22 B107 -36.6(4) . . . . ?
B104 B103 C22 B107 -99.2(5) . . . . ?
C21 B103 C22 B111 -97.6(4) . . . . ?
B108 B103 C22 B111 3.2(5) . . . . ?
B107 B103 C22 B111 39.8(4) . . . . ?
B104 B103 C22 B111 -59.5(5) . . . . ?
C21 B103 C22 B106 -30.4(4) . . . . ?
B108 B103 C22 B106 70.4(5) . . . . ?
B107 B103 C22 B106 106.9(5) . . . . ?
B104 B103 C22 B106 7.7(6) . . . . ?
C21 B103 C22 S2 100.8(4) . . . . ?
B108 B103 C22 S2 -158.4(3) . . . . ?
B107 B103 C22 S2 -121.8(4) . . . . ?
B104 B103 C22 S2 138.9(4) . . . . ?
B108 B103 C22 C21 100.8(4) . . . . ?
B107 B103 C22 C21 137.3(4) . . . . ?
B104 B103 C22 C21 38.1(4) . . . . ?
C21 B106 C22 B107 98.7(5) . . . . ?
B105 B106 C22 B107 60.5(6) . . . . ?
B110 B106 C22 B107 -2.2(6) . . . . ?
B111 B106 C22 B107 -39.5(5) . . . . ?
C21 B106 C22 B111 138.2(5) . . . . ?
B105 B106 C22 B111 100.0(5) . . . . ?
B110 B106 C22 B111 37.3(4) . . . . ?
C21 B106 C22 B103 30.4(4) . . . . ?
B105 B106 C22 B103 -7.7(6) . . . . ?
B110 B106 C22 B103 -70.4(5) . . . . ?
B111 B106 C22 B103 -107.8(5) . . . . ?
C21 B106 C22 S2 -105.5(4) . . . . ?
B105 B106 C22 S2 -143.6(4) . . . . ?
B110 B106 C22 S2 153.7(4) . . . . ?
B111 B106 C22 S2 116.4(4) . . . . ?
B105 B106 C22 C21 -38.1(4) . . . . ?
B110 B106 C22 C21 -100.9(5) . . . . ?
B111 B106 C22 C21 -138.2(5) . . . . ?
Pd1 S2 C22 B107 -37.1(5) . . . . ?
Pd1 S2 C22 B111 -117.2(3) . . . . ?
Pd1 S2 C22 B103 42.7(4) . . . . ?
Pd1 S2 C22 B106 172.1(3) . . . . ?
Pd1 S2 C22 C21 108.6(3) . . . . ?
N2 C21 C22 B107 150.5(4) . . . . ?
B104 C21 C22 B107 -0.3(5) . . . . ?
B105 C21 C22 B107 -66.7(5) . . . . ?
B103 C21 C22 B107 39.9(4) . . . . ?
B106 C21 C22 B107 -105.5(5) . . . . ?
N2 C21 C22 B111 -142.5(5) . . . . ?
B104 C21 C22 B111 66.7(5) . . . . ?
B105 C21 C22 B111 0.3(5) . . . . ?
B103 C21 C22 B111 106.9(5) . . . . ?
B106 C21 C22 B111 -38.5(4) . . . . ?
N2 C21 C22 B103 110.6(5) . . . . ?
B104 C21 C22 B103 -40.2(4) . . . . ?
B105 C21 C22 B103 -106.5(5) . . . . ?
B106 C21 C22 B103 -145.4(5) . . . . ?
N2 C21 C22 B106 -104.0(5) . . . . ?
B104 C21 C22 B106 105.2(5) . . . . ?
B105 C21 C22 B106 38.9(4) . . . . ?
B103 C21 C22 B106 145.4(5) . . . . ?
N2 C21 C22 S2 -2.0(5) . . . . ?
B104 C21 C22 S2 -152.9(4) . . . . ?
B105 C21 C22 S2 140.8(4) . . . . ?
B103 C21 C22 S2 -112.7(4) . . . . ?
B106 C21 C22 S2 101.9(4) . . . . ?
N2 P2 C23 C28 174.4(5) . . . . ?
C29 P2 C23 C28 42.7(5) . . . . ?
C35 P2 C23 C28 -68.9(5) . . . . ?
N2 P2 C23 C24 -9.4(5) . . . . ?
C29 P2 C23 C24 -141.1(4) . . . . ?
C35 P2 C23 C24 107.2(5) . . . . ?
C28 C23 C24 C25 0.9(8) . . . . ?
P2 C23 C24 C25 -175.4(4) . . . . ?
C23 C24 C25 C26 -1.1(8) . . . . ?
C24 C25 C26 C27 0.2(8) . . . . ?
C25 C26 C27 C28 0.9(9) . . . . ?
C26 C27 C28 C23 -1.1(9) . . . . ?
C24 C23 C28 C27 0.2(8) . . . . ?
P2 C23 C28 C27 176.3(4) . . . . ?
N2 P2 C29 C30 -103.9(5) . . . . ?
C35 P2 C29 C30 136.3(5) . . . . ?
C23 P2 C29 C30 23.8(6) . . . . ?
N2 P2 C29 C34 69.7(6) . . . . ?
C35 P2 C29 C34 -50.1(5) . . . . ?
C23 P2 C29 C34 -162.6(5) . . . . ?
C34 C29 C30 C31 3.4(10) . . . . ?
P2 C29 C30 C31 176.9(5) . . . . ?
C29 C30 C31 C32 -1.5(11) . . . . ?
C30 C31 C32 C33 -0.5(12) . . . . ?
C31 C32 C33 C34 0.5(12) . . . . ?
C32 C33 C34 C29 1.4(11) . . . . ?
C30 C29 C34 C33 -3.3(10) . . . . ?
P2 C29 C34 C33 -177.2(5) . . . . ?
N2 P2 C35 C36 178.2(4) . . . . ?
C29 P2 C35 C36 -54.6(5) . . . . ?
C23 P2 C35 C36 58.6(5) . . . . ?
N2 P2 C35 C40 -3.9(5) . . . . ?
C29 P2 C35 C40 123.3(4) . . . . ?
C23 P2 C35 C40 -123.5(4) . . . . ?
C40 C35 C36 C37 0.2(8) . . . . ?
P2 C35 C36 C37 178.2(4) . . . . ?
C35 C36 C37 C38 -0.6(8) . . . . ?
C36 C37 C38 C39 1.2(8) . . . . ?
C37 C38 C39 C40 -1.5(8) . . . . ?
C38 C39 C40 C35 1.1(7) . . . . ?
C36 C35 C40 C39 -0.5(7) . . . . ?
P2 C35 C40 C39 -178.4(4) . . . . ?
C42 P3 C41 P4 99.9(2) . . . . ?
C48 P3 C41 P4 -146.9(2) . . . . ?
Pd1 P3 C41 P4 -11.3(2) . . . . ?
C60 P4 C41 P3 123.0(3) . . . . ?
C54 P4 C41 P3 -120.3(3) . . . . ?
Pd1 P4 C41 P3 11.2(2) . . . . ?
C48 P3 C42 C43 118.8(5) . . . . ?
C41 P3 C42 C43 -126.2(5) . . . . ?
Pd1 P3 C42 C43 -24.2(5) . . . . ?
C48 P3 C42 C47 -65.0(5) . . . . ?
C41 P3 C42 C47 50.1(5) . . . . ?
Pd1 P3 C42 C47 152.1(4) . . . . ?
C47 C42 C43 C44 0.2(8) . . . . ?
P3 C42 C43 C44 176.5(4) . . . . ?
C42 C43 C44 C45 -0.4(9) . . . . ?
C43 C44 C45 C46 0.8(9) . . . . ?
C44 C45 C46 C47 -0.9(10) . . . . ?
C45 C46 C47 C42 0.7(9) . . . . ?
C43 C42 C47 C46 -0.4(8) . . . . ?
P3 C42 C47 C46 -176.7(5) . . . . ?
C42 P3 C48 C49 -26.4(5) . . . . ?
C41 P3 C48 C49 -139.9(4) . . . . ?
Pd1 P3 C48 C49 105.4(4) . . . . ?
C42 P3 C48 C53 156.6(4) . . . . ?
C41 P3 C48 C53 43.1(5) . . . . ?
Pd1 P3 C48 C53 -71.6(5) . . . . ?
C53 C48 C49 C50 0.9(7) . . . . ?
P3 C48 C49 C50 -176.1(4) . . . . ?
C48 C49 C50 C51 -1.0(8) . . . . ?
C49 C50 C51 C52 0.5(8) . . . . ?
C50 C51 C52 C53 0.0(8) . . . . ?
C51 C52 C53 C48 0.0(8) . . . . ?
C49 C48 C53 C52 -0.5(8) . . . . ?
P3 C48 C53 C52 176.5(4) . . . . ?
C60 P4 C54 C55 -2.9(5) . . . . ?
C41 P4 C54 C55 -115.8(4) . . . . ?
Pd1 P4 C54 C55 137.2(3) . . . . ?
C60 P4 C54 C59 177.7(4) . . . . ?
C41 P4 C54 C59 64.8(4) . . . . ?
Pd1 P4 C54 C59 -42.2(4) . . . . ?
C59 C54 C55 C56 0.1(7) . . . . ?
P4 C54 C55 C56 -179.3(4) . . . . ?
C54 C55 C56 C57 -1.3(8) . . . . ?
C55 C56 C57 C58 1.2(8) . . . . ?
C56 C57 C58 C59 -0.1(8) . . . . ?
C57 C58 C59 C54 -1.0(8) . . . . ?
C55 C54 C59 C58 1.0(7) . . . . ?
P4 C54 C59 C58 -179.6(4) . . . . ?
C54 P4 C60 C61 114.1(5) . . . . ?
C41 P4 C60 C61 -133.9(5) . . . . ?
Pd1 P4 C60 C61 -33.6(5) . . . . ?
C54 P4 C60 C65 -69.3(5) . . . . ?
C41 P4 C60 C65 42.6(5) . . . . ?
Pd1 P4 C60 C65 142.9(4) . . . . ?
C65 C60 C61 C62 0.6(9) . . . . ?
P4 C60 C61 C62 177.3(5) . . . . ?
C60 C61 C62 C63 -1.4(10) . . . . ?
C61 C62 C63 C64 0.9(10) . . . . ?
C62 C63 C64 C65 0.4(10) . . . . ?
C63 C64 C65 C60 -1.3(9) . . . . ?
C61 C60 C65 C64 0.8(8) . . . . ?
P4 C60 C65 C64 -175.8(5) . . . . ?

_refine_diff_density_max         0.500
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.093

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.000 512 118 ' '
2 1.000 0.000 0.500 512 118 ' '
3 0.955 0.137 0.244 10 0 ' '
4 0.455 0.137 0.256 10 0 ' '
5 1.000 0.500 0.000 512 118 ' '
6 0.500 0.500 0.500 512 118 ' '
7 0.955 0.363 0.744 9 0 ' '
8 0.455 0.363 0.756 9 0 ' '
9 0.545 0.637 0.244 10 0 ' '
10 0.045 0.637 0.256 10 0 ' '
11 0.545 0.863 0.744 10 0 ' '
12 0.045 0.863 0.756 10 0 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?



####################################################################### 
# 
# 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_L1SL1
_database_code_depnum_ccdc_archive 'CCDC 1512398'
_audit_update_record             
;
2016-10-27 deposited with the CCDC.
2017-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H50 B20 N2 P2 S3'
_chemical_formula_weight         933.14

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3649(19)
_cell_length_b                   13.447(3)
_cell_length_c                   17.662(4)
_cell_angle_alpha                92.371(10)
_cell_angle_beta                 91.565(9)
_cell_angle_gamma                91.256(9)
_cell_volume                     2695.2(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1808
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      24.32

_exptl_crystal_description       Plate
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_F_000             964
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.228
_shelx_estimated_absorpt_T_min   0.956
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9369
_exptl_absorpt_correction_T_max  0.9677
_exptl_absorpt_process_details   
;
 Sheldrick, G.M. SADABS: Program for absorption correction
 using area detector data. University of Göttingen, Germany, 1996.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker X8 Kappa APEXII'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            81208
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.154
_diffrn_reflns_theta_max         26.532
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11090
_reflns_number_gt                8298
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BRUKER APEX2'
_computing_cell_refinement       'BRUKER APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXT-2014
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0358P)²+10.3935P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11090
_refine_ls_number_parameters     604
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0659
_refine_ls_wR_factor_ref         0.1604
_refine_ls_wR_factor_gt          0.1491
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 1.30138(8) 0.95509(6) 0.75413(5) 0.0235(2) Uani 1 1 d . . . . .
S2 S 1.14674(10) 0.98715(7) 0.80619(6) 0.0339(2) Uani 1 1 d . . . . .
S3 S 1.03741(8) 1.05079(6) 0.72779(6) 0.0249(2) Uani 1 1 d . . . . .
P1 P 1.50719(7) 0.72746(6) 0.85461(5) 0.01518(19) Uani 1 1 d . . . . .
P2 P 1.24903(7) 1.23307(6) 0.57817(5) 0.01348(18) Uani 1 1 d . . . . .
N1 N 1.3792(2) 0.7443(2) 0.82154(15) 0.0159(6) Uani 1 1 d . . . . .
N2 N 1.1290(2) 1.2174(2) 0.62024(15) 0.0159(6) Uani 1 1 d . . . . .
B3 B 1.1824(3) 0.7520(3) 0.7420(2) 0.0186(8) Uani 1 1 d . . . . .
H3 H 1.1303 0.7687 0.7937 0.022 Uiso 1 1 calc R U . . .
B4 B 1.2407(3) 0.6333(3) 0.7220(2) 0.0201(8) Uani 1 1 d . . . . .
H4 H 1.2233 0.5688 0.7586 0.024 Uiso 1 1 calc R U . . .
B5 B 1.3791(4) 0.6546(3) 0.6782(2) 0.0214(8) Uani 1 1 d . . . . .
H5 H 1.4559 0.6047 0.6852 0.026 Uiso 1 1 calc R U . . .
B6 B 1.3979(3) 0.7864(3) 0.6723(2) 0.0193(8) Uani 1 1 d . . . . .
H6 H 1.4861 0.8252 0.6785 0.023 Uiso 1 1 calc R U . . .
B7 B 1.1498(3) 0.8082(3) 0.6539(2) 0.0213(8) Uani 1 1 d . . . . .
H7 H 1.0738 0.8589 0.6465 0.026 Uiso 1 1 calc R U . . .
B8 B 1.1278(4) 0.6786(3) 0.6625(2) 0.0230(9) Uani 1 1 d . . . . .
H8 H 1.0372 0.6438 0.6606 0.028 Uiso 1 1 calc R U . . .
B9 B 1.2512(4) 0.6183(3) 0.6216(2) 0.0242(9) Uani 1 1 d . . . . .
H9 H 1.2427 0.5433 0.5916 0.029 Uiso 1 1 calc R U . . .
B10 B 1.3497(4) 0.7130(3) 0.5911(2) 0.0234(9) Uani 1 1 d . . . . .
H10 H 1.4076 0.7006 0.5414 0.028 Uiso 1 1 calc R U . . .
B11 B 1.2861(4) 0.8298(3) 0.6093(2) 0.0223(9) Uani 1 1 d . . . . .
H11 H 1.3014 0.8942 0.5723 0.027 Uiso 1 1 calc R U . . .
B12 B 1.1945(4) 0.7256(3) 0.5795(2) 0.0250(9) Uani 1 1 d . . . . .
H12 H 1.1488 0.7209 0.5224 0.030 Uiso 1 1 calc R U . . .
B103 B 0.9390(3) 1.2409(3) 0.6995(2) 0.0176(8) Uani 1 1 d . . . . .
H103 H 0.8809 1.2014 0.6551 0.021 Uiso 1 1 calc R U . . .
B104 B 1.0001(3) 1.3614(3) 0.6879(2) 0.0184(8) Uani 1 1 d . . . . .
H104 H 0.9791 1.4046 0.6366 0.022 Uiso 1 1 calc R U . . .
B105 B 1.1424(4) 1.3651(3) 0.7339(2) 0.0213(8) Uani 1 1 d . . . . .
H105 H 1.2179 1.4112 0.7141 0.026 Uiso 1 1 calc R U . . .
B106 B 1.1634(3) 1.2462(3) 0.7719(2) 0.0187(8) Uani 1 1 d . . . . .
H106 H 1.2515 1.2106 0.7747 0.022 Uiso 1 1 calc R U . . .
B107 B 0.9158(4) 1.2265(3) 0.7987(2) 0.0210(8) Uani 1 1 d . . . . .
H107 H 0.8410 1.1809 0.8200 0.025 Uiso 1 1 calc R U . . .
B108 B 0.8935(3) 1.3426(3) 0.7576(2) 0.0186(8) Uani 1 1 d . . . . .
H108 H 0.8032 1.3736 0.7518 0.022 Uiso 1 1 calc R U . . .
B109 B 1.0203(4) 1.4198(3) 0.7790(2) 0.0225(9) Uani 1 1 d . . . . .
H109 H 1.0143 1.5024 0.7883 0.027 Uiso 1 1 calc R U . . .
B110 B 1.1236(4) 1.3475(3) 0.8316(2) 0.0249(9) Uani 1 1 d . . . . .
H110 H 1.1867 1.3817 0.8755 0.030 Uiso 1 1 calc R U . . .
B111 B 1.0570(4) 1.2294(3) 0.8437(2) 0.0226(9) Uani 1 1 d . . . . .
H111 H 1.0761 1.1856 0.8950 0.027 Uiso 1 1 calc R U . . .
B112 B 0.9682(4) 1.3365(3) 0.8466(2) 0.0224(9) Uani 1 1 d . . . . .
H112 H 0.9281 1.3649 0.9003 0.027 Uiso 1 1 calc R U . . .
C2 C 1.2733(3) 0.8391(2) 0.70492(19) 0.0174(7) Uani 1 1 d . . . . .
C1 C 1.3332(3) 0.7286(2) 0.74978(18) 0.0145(7) Uani 1 1 d . . . . .
C3 C 1.6298(3) 0.7723(2) 0.80211(18) 0.0162(7) Uani 1 1 d . . . . .
C4 C 1.6648(3) 0.8725(3) 0.8106(2) 0.0215(7) Uani 1 1 d . . . . .
H4A H 1.6301 0.9144 0.8480 0.026 Uiso 1 1 calc R U . . .
C5 C 1.7498(3) 0.9110(3) 0.7646(2) 0.0283(8) Uani 1 1 d . . . . .
H5A H 1.7728 0.9792 0.7706 0.034 Uiso 1 1 calc R U . . .
C6 C 1.8016(3) 0.8508(3) 0.7101(2) 0.0277(8) Uani 1 1 d . . . . .
H6A H 1.8599 0.8777 0.6787 0.033 Uiso 1 1 calc R U . . .
C7 C 1.7678(3) 0.7510(3) 0.7013(2) 0.0245(8) Uani 1 1 d . . . . .
H7A H 1.8033 0.7096 0.6639 0.029 Uiso 1 1 calc R U . . .
C8 C 1.6826(3) 0.7114(3) 0.7468(2) 0.0207(7) Uani 1 1 d . . . . .
H8A H 1.6599 0.6431 0.7406 0.025 Uiso 1 1 calc R U . . .
C9 C 1.5349(3) 0.5993(2) 0.87433(19) 0.0184(7) Uani 1 1 d . . . . .
C10 C 1.6486(3) 0.5652(3) 0.8866(2) 0.0257(8) Uani 1 1 d . . . . .
H10A H 1.7145 0.6086 0.8808 0.031 Uiso 1 1 calc R U . . .
C11 C 1.6657(4) 0.4677(3) 0.9072(2) 0.0302(9) Uani 1 1 d . . . . .
H11A H 1.7432 0.4446 0.9155 0.036 Uiso 1 1 calc R U . . .
C12 C 1.5699(4) 0.4042(3) 0.9157(2) 0.0287(9) Uani 1 1 d . . . . .
H12A H 1.5816 0.3379 0.9303 0.034 Uiso 1 1 calc R U . . .
C13 C 1.4574(3) 0.4375(3) 0.9030(2) 0.0265(8) Uani 1 1 d . . . . .
H13 H 1.3918 0.3935 0.9085 0.032 Uiso 1 1 calc R U . . .
C14 C 1.4391(3) 0.5339(3) 0.8823(2) 0.0224(8) Uani 1 1 d . . . . .
H14 H 1.3612 0.5558 0.8735 0.027 Uiso 1 1 calc R U . . .
C15 C 1.5130(3) 0.7948(2) 0.94470(19) 0.0185(7) Uani 1 1 d . . . . .
C16 C 1.6156(3) 0.7969(3) 0.9900(2) 0.0281(8) Uani 1 1 d . . . . .
H16 H 1.6834 0.7636 0.9728 0.034 Uiso 1 1 calc R U . . .
C17 C 1.6190(4) 0.8471(3) 1.0596(2) 0.0331(9) Uani 1 1 d . . . . .
H17 H 1.6892 0.8485 1.0902 0.040 Uiso 1 1 calc R U . . .
C18 C 1.5209(4) 0.8955(3) 1.0853(2) 0.0327(9) Uani 1 1 d . . . . .
H18 H 1.5237 0.9301 1.1333 0.039 Uiso 1 1 calc R U . . .
C19 C 1.4184(4) 0.8936(3) 1.0410(2) 0.0336(9) Uani 1 1 d . . . . .
H19 H 1.3509 0.9266 1.0588 0.040 Uiso 1 1 calc R U . . .
C20 C 1.4140(3) 0.8434(3) 0.9706(2) 0.0252(8) Uani 1 1 d . . . . .
H20 H 1.3437 0.8423 0.9402 0.030 Uiso 1 1 calc R U . . .
C102 C 1.0354(3) 1.1794(2) 0.75538(19) 0.0184(7) Uani 1 1 d . . . . .
C101 C 1.0901(3) 1.2628(2) 0.68416(19) 0.0161(7) Uani 1 1 d . . . . .
C103 C 1.2476(3) 1.3386(2) 0.51864(18) 0.0158(7) Uani 1 1 d . . . . .
C104 C 1.1391(3) 1.3743(2) 0.49561(18) 0.0171(7) Uani 1 1 d . . . . .
H10B H 1.0688 1.3449 0.5132 0.021 Uiso 1 1 calc R U . . .
C105 C 1.1331(3) 1.4526(3) 0.44710(19) 0.0210(7) Uani 1 1 d . . . . .
H10C H 1.0586 1.4769 0.4317 0.025 Uiso 1 1 calc R U . . .
C106 C 1.2355(3) 1.4955(3) 0.4211(2) 0.0237(8) Uani 1 1 d . . . . .
H10D H 1.2313 1.5501 0.3887 0.028 Uiso 1 1 calc R U . . .
C107 C 1.3444(3) 1.4590(3) 0.4422(2) 0.0225(8) Uani 1 1 d . . . . .
H10E H 1.4145 1.4875 0.4235 0.027 Uiso 1 1 calc R U . . .
C108 C 1.3502(3) 1.3808(3) 0.49068(19) 0.0192(7) Uani 1 1 d . . . . .
H10F H 1.4246 1.3556 0.5050 0.023 Uiso 1 1 calc R U . . .
C109 C 1.2619(3) 1.1244(2) 0.51585(18) 0.0144(6) Uani 1 1 d . . . . .
C110 C 1.3653(3) 1.1096(3) 0.47708(19) 0.0192(7) Uani 1 1 d . . . . .
H11B H 1.4293 1.1561 0.4837 0.023 Uiso 1 1 calc R U . . .
C111 C 1.3743(3) 1.0268(3) 0.42876(19) 0.0207(7) Uani 1 1 d . . . . .
H11C H 1.4451 1.0161 0.4025 0.025 Uiso 1 1 calc R U . . .
C112 C 1.2807(3) 0.9592(3) 0.41830(19) 0.0204(7) Uani 1 1 d . . . . .
H11D H 1.2876 0.9023 0.3851 0.024 Uiso 1 1 calc R U . . .
C113 C 1.1770(3) 0.9746(3) 0.4563(2) 0.0213(7) Uani 1 1 d . . . . .
H113 H 1.1127 0.9286 0.4489 0.026 Uiso 1 1 calc R U . . .
C114 C 1.1674(3) 1.0570(3) 0.50505(19) 0.0196(7) Uani 1 1 d . . . . .
H114 H 1.0965 1.0676 0.5312 0.024 Uiso 1 1 calc R U . . .
C115 C 1.3826(3) 1.2438(2) 0.63613(18) 0.0159(7) Uani 1 1 d . . . . .
C116 C 1.4314(3) 1.1570(3) 0.66169(19) 0.0190(7) Uani 1 1 d . . . . .
H116 H 1.4001 1.0942 0.6433 0.023 Uiso 1 1 calc R U . . .
C117 C 1.5247(3) 1.1608(3) 0.71325(19) 0.0221(8) Uani 1 1 d . . . . .
H117 H 1.5566 1.1010 0.7309 0.027 Uiso 1 1 calc R U . . .
C118 C 1.5719(3) 1.2522(3) 0.7393(2) 0.0259(8) Uani 1 1 d . . . . .
H118 H 1.6364 1.2551 0.7748 0.031 Uiso 1 1 calc R U . . .
C119 C 1.5250(3) 1.3391(3) 0.7137(2) 0.0247(8) Uani 1 1 d . . . . .
H119 H 1.5578 1.4016 0.7315 0.030 Uiso 1 1 calc R U . . .
C120 C 1.4310(3) 1.3356(3) 0.66249(19) 0.0194(7) Uani 1 1 d . . . . .
H120 H 1.3993 1.3957 0.6452 0.023 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
S1 C2 1.772(3) . ?
S1 S2 2.0515(15) . ?
S2 S3 2.0602(15) . ?
S3 C102 1.778(3) . ?
P1 N1 1.577(3) . ?
P1 C15 1.797(3) . ?
P1 C3 1.802(3) . ?
P1 C9 1.805(3) . ?
P2 N2 1.586(3) . ?
P2 C103 1.801(3) . ?
P2 C109 1.803(3) . ?
P2 C115 1.807(3) . ?
N1 C1 1.365(4) . ?
N2 C101 1.351(4) . ?
B3 C2 1.708(5) . ?
B3 C1 1.752(5) . ?
B3 B4 1.768(5) . ?
B3 B8 1.772(6) . ?
B3 B7 1.791(6) . ?
B3 H3 1.1200 . ?
B4 C1 1.688(5) . ?
B4 B8 1.771(6) . ?
B4 B9 1.785(6) . ?
B4 B5 1.795(6) . ?
B4 H4 1.1200 . ?
B5 C1 1.678(5) . ?
B5 B10 1.782(6) . ?
B5 B6 1.788(6) . ?
B5 B9 1.789(6) . ?
B5 H5 1.1200 . ?
B6 C2 1.701(5) . ?
B6 C1 1.771(5) . ?
B6 B10 1.774(6) . ?
B6 B11 1.790(6) . ?
B6 H6 1.1200 . ?
B7 C2 1.682(5) . ?
B7 B8 1.770(6) . ?
B7 B12 1.777(6) . ?
B7 B11 1.779(6) . ?
B7 H7 1.1200 . ?
B8 B9 1.790(6) . ?
B8 B12 1.801(6) . ?
B8 H8 1.1200 . ?
B9 B12 1.776(6) . ?
B9 B10 1.787(6) . ?
B9 H9 1.1200 . ?
B10 B11 1.765(6) . ?
B10 B12 1.782(6) . ?
B10 H10 1.1200 . ?
B11 C2 1.698(5) . ?
B11 B12 1.780(6) . ?
B11 H11 1.1200 . ?
B12 H12 1.1200 . ?
B103 C102 1.705(5) . ?
B103 C101 1.766(5) . ?
B103 B108 1.770(5) . ?
B103 B104 1.771(5) . ?
B103 B107 1.796(6) . ?
B103 H103 1.1200 . ?
B104 C101 1.693(5) . ?
B104 B109 1.768(6) . ?
B104 B108 1.771(5) . ?
B104 B105 1.789(6) . ?
B104 H104 1.1200 . ?
B105 C101 1.689(5) . ?
B105 B110 1.769(6) . ?
B105 B106 1.777(6) . ?
B105 B109 1.778(6) . ?
B105 H105 1.1200 . ?
B106 C102 1.705(5) . ?
B106 B110 1.762(6) . ?
B106 C101 1.763(5) . ?
B106 B111 1.794(6) . ?
B106 H106 1.1200 . ?
B107 C102 1.699(5) . ?
B107 B112 1.757(6) . ?
B107 B108 1.770(6) . ?
B107 B111 1.770(6) . ?
B107 H107 1.1200 . ?
B108 B112 1.773(6) . ?
B108 B109 1.780(6) . ?
B108 H108 1.1200 . ?
B109 B112 1.775(6) . ?
B109 B110 1.803(6) . ?
B109 H109 1.1200 . ?
B110 B111 1.767(6) . ?
B110 B112 1.796(6) . ?
B110 H110 1.1200 . ?
B111 C102 1.683(5) . ?
B111 B112 1.777(6) . ?
B111 H111 1.1200 . ?
B112 H112 1.1200 . ?
C2 C1 1.847(5) . ?
C3 C4 1.397(5) . ?
C3 C8 1.404(5) . ?
C4 C5 1.384(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.384(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.389(5) . ?
C6 H6A 0.9500 . ?
C7 C8 1.387(5) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C9 C10 1.395(5) . ?
C9 C14 1.399(5) . ?
C10 C11 1.392(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.384(6) . ?
C11 H11A 0.9500 . ?
C12 C13 1.380(5) . ?
C12 H12A 0.9500 . ?
C13 C14 1.380(5) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.392(5) . ?
C15 C16 1.396(5) . ?
C16 C17 1.377(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.381(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.384(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C102 C101 1.832(5) . ?
C103 C104 1.389(5) . ?
C103 C108 1.397(5) . ?
C104 C105 1.386(5) . ?
C104 H10B 0.9500 . ?
C105 C106 1.387(5) . ?
C105 H10C 0.9500 . ?
C106 C107 1.389(5) . ?
C106 H10D 0.9500 . ?
C107 C108 1.385(5) . ?
C107 H10E 0.9500 . ?
C108 H10F 0.9500 . ?
C109 C110 1.390(4) . ?
C109 C114 1.395(5) . ?
C110 C111 1.382(5) . ?
C110 H11B 0.9500 . ?
C111 C112 1.388(5) . ?
C111 H11C 0.9500 . ?
C112 C113 1.388(5) . ?
C112 H11D 0.9500 . ?
C113 C114 1.382(5) . ?
C113 H113 0.9500 . ?
C114 H114 0.9500 . ?
C115 C116 1.391(5) . ?
C115 C120 1.398(5) . ?
C116 C117 1.377(5) . ?
C116 H116 0.9500 . ?
C117 C118 1.386(5) . ?
C117 H117 0.9500 . ?
C118 C119 1.382(5) . ?
C118 H118 0.9500 . ?
C119 C120 1.379(5) . ?
C119 H119 0.9500 . ?
C120 H120 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 S1 S2 104.77(12) . . ?
S1 S2 S3 107.64(6) . . ?
C102 S3 S2 105.49(13) . . ?
N1 P1 C15 104.73(15) . . ?
N1 P1 C3 117.85(15) . . ?
C15 P1 C3 106.70(16) . . ?
N1 P1 C9 113.49(15) . . ?
C15 P1 C9 106.17(16) . . ?
C3 P1 C9 107.09(16) . . ?
N2 P2 C103 112.82(15) . . ?
N2 P2 C109 105.43(15) . . ?
C103 P2 C109 106.43(15) . . ?
N2 P2 C115 117.37(15) . . ?
C103 P2 C115 107.04(15) . . ?
C109 P2 C115 107.09(15) . . ?
C1 N1 P1 130.5(2) . . ?
C101 N2 P2 129.8(2) . . ?
C2 B3 C1 64.5(2) . . ?
C2 B3 B4 108.1(3) . . ?
C1 B3 B4 57.3(2) . . ?
C2 B3 B8 104.8(3) . . ?
C1 B3 B8 106.0(3) . . ?
B4 B3 B8 60.0(2) . . ?
C2 B3 B7 57.4(2) . . ?
C1 B3 B7 109.9(3) . . ?
B4 B3 B7 108.3(3) . . ?
B8 B3 B7 59.5(2) . . ?
C2 B3 H3 121.9 . . ?
C1 B3 H3 120.7 . . ?
B4 B3 H3 122.2 . . ?
B8 B3 H3 123.8 . . ?
B7 B3 H3 121.6 . . ?
C1 B4 B3 60.9(2) . . ?
C1 B4 B8 109.0(3) . . ?
B3 B4 B8 60.1(2) . . ?
C1 B4 B9 106.5(3) . . ?
B3 B4 B9 107.5(3) . . ?
B8 B4 B9 60.5(2) . . ?
C1 B4 B5 57.5(2) . . ?
B3 B4 B5 106.3(3) . . ?
B8 B4 B5 108.2(3) . . ?
B9 B4 B5 60.0(2) . . ?
C1 B4 H4 122.3 . . ?
B3 B4 H4 122.0 . . ?
B8 B4 H4 120.7 . . ?
B9 B4 H4 122.1 . . ?
B5 B4 H4 123.0 . . ?
C1 B5 B10 108.7(3) . . ?
C1 B5 B6 61.3(2) . . ?
B10 B5 B6 59.6(2) . . ?
C1 B5 B9 106.7(3) . . ?
B10 B5 B9 60.0(2) . . ?
B6 B5 B9 107.1(3) . . ?
C1 B5 B4 58.0(2) . . ?
B10 B5 B4 107.6(3) . . ?
B6 B5 B4 106.8(3) . . ?
B9 B5 B4 59.7(2) . . ?
C1 B5 H5 121.8 . . ?
B10 B5 H5 121.4 . . ?
B6 B5 H5 121.9 . . ?
B9 B5 H5 122.4 . . ?
B4 B5 H5 122.9 . . ?
C2 B6 C1 64.2(2) . . ?
C2 B6 B10 104.4(3) . . ?
C1 B6 B10 105.1(3) . . ?
C2 B6 B5 107.2(3) . . ?
C1 B6 B5 56.3(2) . . ?
B10 B6 B5 60.0(2) . . ?
C2 B6 B11 58.1(2) . . ?
C1 B6 B11 110.2(3) . . ?
B10 B6 B11 59.4(2) . . ?
B5 B6 B11 108.4(3) . . ?
C2 B6 H6 122.1 . . ?
C1 B6 H6 121.2 . . ?
B10 B6 H6 124.2 . . ?
B5 B6 H6 122.7 . . ?
B11 B6 H6 121.0 . . ?
C2 B7 B8 106.0(3) . . ?
C2 B7 B12 105.5(3) . . ?
B8 B7 B12 61.0(2) . . ?
C2 B7 B11 58.7(2) . . ?
B8 B7 B11 109.0(3) . . ?
B12 B7 B11 60.1(2) . . ?
C2 B7 B3 58.8(2) . . ?
B8 B7 B3 59.7(2) . . ?
B12 B7 B3 107.9(3) . . ?
B11 B7 B3 107.3(3) . . ?
C2 B7 H7 124.1 . . ?
B8 B7 H7 121.4 . . ?
B12 B7 H7 121.9 . . ?
B11 B7 H7 121.6 . . ?
B3 B7 H7 122.1 . . ?
B7 B8 B4 109.1(3) . . ?
B7 B8 B3 60.8(2) . . ?
B4 B8 B3 59.9(2) . . ?
B7 B8 B9 107.3(3) . . ?
B4 B8 B9 60.2(2) . . ?
B3 B8 B9 107.1(3) . . ?
B7 B8 B12 59.7(2) . . ?
B4 B8 B12 108.2(3) . . ?
B3 B8 B12 107.7(3) . . ?
B9 B8 B12 59.3(2) . . ?
B7 B8 H8 121.3 . . ?
B4 B8 H8 121.1 . . ?
B3 B8 H8 121.9 . . ?
B9 B8 H8 122.6 . . ?
B12 B8 H8 122.1 . . ?
B12 B9 B4 108.7(3) . . ?
B12 B9 B10 60.0(2) . . ?
B4 B9 B10 107.9(3) . . ?
B12 B9 B5 108.6(3) . . ?
B4 B9 B5 60.3(2) . . ?
B10 B9 B5 59.8(2) . . ?
B12 B9 B8 60.7(2) . . ?
B4 B9 B8 59.4(2) . . ?
B10 B9 B8 107.7(3) . . ?
B5 B9 B8 107.6(3) . . ?
B12 B9 H9 121.0 . . ?
B4 B9 H9 121.7 . . ?
B10 B9 H9 122.0 . . ?
B5 B9 H9 121.7 . . ?
B8 B9 H9 122.0 . . ?
B11 B10 B6 60.8(2) . . ?
B11 B10 B12 60.2(2) . . ?
B6 B10 B12 108.2(3) . . ?
B11 B10 B5 109.8(3) . . ?
B6 B10 B5 60.4(2) . . ?
B12 B10 B5 108.6(3) . . ?
B11 B10 B9 108.4(3) . . ?
B6 B10 B9 107.8(3) . . ?
B12 B10 B9 59.7(2) . . ?
B5 B10 B9 60.2(2) . . ?
B11 B10 H10 120.7 . . ?
B6 B10 H10 121.6 . . ?
B12 B10 H10 121.8 . . ?
B5 B10 H10 120.8 . . ?
B9 B10 H10 122.0 . . ?
C2 B11 B10 105.0(3) . . ?
C2 B11 B7 57.8(2) . . ?
B10 B11 B7 107.6(3) . . ?
C2 B11 B12 104.8(3) . . ?
B10 B11 B12 60.4(2) . . ?
B7 B11 B12 59.9(2) . . ?
C2 B11 B6 58.3(2) . . ?
B10 B11 B6 59.9(2) . . ?
B7 B11 B6 106.1(3) . . ?
B12 B11 B6 107.6(3) . . ?
C2 B11 H11 124.8 . . ?
B10 B11 H11 122.0 . . ?
B7 B11 H11 122.5 . . ?
B12 B11 H11 122.1 . . ?
B6 B11 H11 122.3 . . ?
B9 B12 B7 107.6(3) . . ?
B9 B12 B11 108.2(3) . . ?
B7 B12 B11 60.0(2) . . ?
B9 B12 B10 60.3(2) . . ?
B7 B12 B10 106.9(3) . . ?
B11 B12 B10 59.4(2) . . ?
B9 B12 B8 60.1(2) . . ?
B7 B12 B8 59.3(2) . . ?
B11 B12 B8 107.6(3) . . ?
B10 B12 B8 107.4(3) . . ?
B9 B12 H12 121.4 . . ?
B7 B12 H12 122.4 . . ?
B11 B12 H12 121.7 . . ?
B10 B12 H12 122.3 . . ?
B8 B12 H12 122.2 . . ?
C102 B103 C101 63.7(2) . . ?
C102 B103 B108 104.7(3) . . ?
C101 B103 B108 106.0(3) . . ?
C102 B103 B104 107.2(3) . . ?
C101 B103 B104 57.2(2) . . ?
B108 B103 B104 60.0(2) . . ?
C102 B103 B107 58.0(2) . . ?
C101 B103 B107 110.0(3) . . ?
B108 B103 B107 59.5(2) . . ?
B104 B103 B107 108.3(3) . . ?
C102 B103 H103 122.3 . . ?
C101 B103 H103 120.9 . . ?
B108 B103 H103 123.7 . . ?
B104 B103 H103 122.6 . . ?
B107 B103 H103 121.3 . . ?
C101 B104 B109 107.1(3) . . ?
C101 B104 B108 109.2(3) . . ?
B109 B104 B108 60.4(2) . . ?
C101 B104 B103 61.3(2) . . ?
B109 B104 B103 107.7(3) . . ?
B108 B104 B103 60.0(2) . . ?
C101 B104 B105 58.0(2) . . ?
B109 B104 B105 60.0(2) . . ?
B108 B104 B105 108.1(3) . . ?
B103 B104 B105 106.9(3) . . ?
C101 B104 H104 121.8 . . ?
B109 B104 H104 122.0 . . ?
B108 B104 H104 120.9 . . ?
B103 B104 H104 121.7 . . ?
B105 B104 H104 122.8 . . ?
C101 B105 B110 108.7(3) . . ?
C101 B105 B106 61.1(2) . . ?
B110 B105 B106 59.6(2) . . ?
C101 B105 B109 106.8(3) . . ?
B110 B105 B109 61.1(2) . . ?
B106 B105 B109 107.9(3) . . ?
C101 B105 B104 58.2(2) . . ?
B110 B105 B104 108.1(3) . . ?
B106 B105 B104 106.9(3) . . ?
B109 B105 B104 59.4(2) . . ?
C101 B105 H105 122.0 . . ?
B110 B105 H105 120.9 . . ?
B106 B105 H105 121.8 . . ?
B109 B105 H105 121.9 . . ?
B104 B105 H105 122.9 . . ?
C102 B106 B110 104.3(3) . . ?
C102 B106 C101 63.7(2) . . ?
B110 B106 C101 105.8(3) . . ?
C102 B106 B105 106.9(3) . . ?
B110 B106 B105 60.0(2) . . ?
C101 B106 B105 57.0(2) . . ?
C102 B106 B111 57.4(2) . . ?
B110 B106 B111 59.6(2) . . ?
C101 B106 B111 109.5(3) . . ?
B105 B106 B111 108.0(3) . . ?
C102 B106 H106 122.6 . . ?
B110 B106 H106 123.8 . . ?
C101 B106 H106 121.1 . . ?
B105 B106 H106 122.7 . . ?
B111 B106 H106 121.6 . . ?
C102 B107 B112 104.8(3) . . ?
C102 B107 B108 105.0(3) . . ?
B112 B107 B108 60.3(2) . . ?
C102 B107 B111 58.0(2) . . ?
B112 B107 B111 60.5(2) . . ?
B108 B107 B111 108.5(3) . . ?
C102 B107 B103 58.3(2) . . ?
B112 B107 B103 107.1(3) . . ?
B108 B107 B103 59.5(2) . . ?
B111 B107 B103 106.5(3) . . ?
C102 B107 H107 124.8 . . ?
B112 B107 H107 122.2 . . ?
B108 B107 H107 121.9 . . ?
B111 B107 H107 121.8 . . ?
B103 B107 H107 122.6 . . ?
B107 B108 B103 61.0(2) . . ?
B107 B108 B104 109.4(3) . . ?
B103 B108 B104 60.0(2) . . ?
B107 B108 B112 59.5(2) . . ?
B103 B108 B112 107.6(3) . . ?
B104 B108 B112 108.1(3) . . ?
B107 B108 B109 108.0(3) . . ?
B103 B108 B109 107.2(3) . . ?
B104 B108 B109 59.7(2) . . ?
B112 B108 B109 59.9(2) . . ?
B107 B108 H108 121.0 . . ?
B103 B108 H108 121.9 . . ?
B104 B108 H108 121.2 . . ?
B112 B108 H108 122.1 . . ?
B109 B108 H108 122.2 . . ?
B104 B109 B112 108.1(3) . . ?
B104 B109 B105 60.6(2) . . ?
B112 B109 B105 108.2(3) . . ?
B104 B109 B108 59.9(2) . . ?
B112 B109 B108 59.8(2) . . ?
B105 B109 B108 108.2(3) . . ?
B104 B109 B110 107.6(3) . . ?
B112 B109 B110 60.3(2) . . ?
B105 B109 B110 59.2(2) . . ?
B108 B109 B110 107.5(3) . . ?
B104 B109 H109 121.6 . . ?
B112 B109 H109 121.5 . . ?
B105 B109 H109 121.6 . . ?
B108 B109 H109 121.9 . . ?
B110 B109 H109 122.3 . . ?
B106 B110 B111 61.1(2) . . ?
B106 B110 B105 60.4(2) . . ?
B111 B110 B105 109.6(3) . . ?
B106 B110 B112 107.9(3) . . ?
B111 B110 B112 59.8(2) . . ?
B105 B110 B112 107.6(3) . . ?
B106 B110 B109 107.5(3) . . ?
B111 B110 B109 107.6(3) . . ?
B105 B110 B109 59.7(2) . . ?
B112 B110 B109 59.1(2) . . ?
B106 B110 H110 121.4 . . ?
B111 B110 H110 120.9 . . ?
B105 B110 H110 121.2 . . ?
B112 B110 H110 122.4 . . ?
B109 B110 H110 122.6 . . ?
C102 B111 B110 105.1(3) . . ?
C102 B111 B107 58.9(2) . . ?
B110 B111 B107 108.4(3) . . ?
C102 B111 B112 104.6(3) . . ?
B110 B111 B112 60.9(2) . . ?
B107 B111 B112 59.4(2) . . ?
C102 B111 B106 58.6(2) . . ?
B110 B111 B106 59.3(2) . . ?
B107 B111 B106 107.5(3) . . ?
B112 B111 B106 107.4(3) . . ?
C102 B111 H111 124.5 . . ?
B110 B111 H111 121.9 . . ?
B107 B111 H111 121.6 . . ?
B112 B111 H111 122.5 . . ?
B106 B111 H111 122.2 . . ?
B107 B112 B108 60.2(2) . . ?
B107 B112 B109 108.8(3) . . ?
B108 B112 B109 60.2(2) . . ?
B107 B112 B111 60.1(2) . . ?
B108 B112 B111 108.0(3) . . ?
B109 B112 B111 108.4(3) . . ?
B107 B112 B110 107.7(3) . . ?
B108 B112 B110 108.1(3) . . ?
B109 B112 B110 60.6(2) . . ?
B111 B112 B110 59.3(2) . . ?
B107 B112 H112 121.5 . . ?
B108 B112 H112 121.6 . . ?
B109 B112 H112 121.0 . . ?
B111 B112 H112 121.9 . . ?
B110 B112 H112 122.0 . . ?
B7 C2 B11 63.5(2) . . ?
B7 C2 B6 114.9(3) . . ?
B11 C2 B6 63.5(2) . . ?
B7 C2 B3 63.8(2) . . ?
B11 C2 B3 115.2(3) . . ?
B6 C2 B3 111.0(3) . . ?
B7 C2 S1 125.1(2) . . ?
B11 C2 S1 119.8(2) . . ?
B6 C2 S1 112.7(2) . . ?
B3 C2 S1 120.3(2) . . ?
B7 C2 C1 110.5(2) . . ?
B11 C2 C1 110.9(3) . . ?
B6 C2 C1 59.70(19) . . ?
B3 C2 C1 58.91(19) . . ?
S1 C2 C1 116.2(2) . . ?
N1 C1 B5 129.9(3) . . ?
N1 C1 B4 124.6(3) . . ?
B5 C1 B4 64.5(2) . . ?
N1 C1 B3 113.5(3) . . ?
B5 C1 B3 112.4(3) . . ?
B4 C1 B3 61.8(2) . . ?
N1 C1 B6 120.6(3) . . ?
B5 C1 B6 62.4(2) . . ?
B4 C1 B6 112.6(3) . . ?
B3 C1 B6 105.8(2) . . ?
N1 C1 C2 115.8(2) . . ?
B5 C1 C2 105.5(2) . . ?
B4 C1 C2 105.4(2) . . ?
B3 C1 C2 56.57(18) . . ?
B6 C1 C2 56.05(19) . . ?
C4 C3 C8 119.1(3) . . ?
C4 C3 P1 119.4(3) . . ?
C8 C3 P1 121.2(3) . . ?
C5 C4 C3 120.2(3) . . ?
C5 C4 H4A 119.9 . . ?
C3 C4 H4A 119.9 . . ?
C4 C5 C6 120.6(3) . . ?
C4 C5 H5A 119.7 . . ?
C6 C5 H5A 119.7 . . ?
C5 C6 C7 119.7(3) . . ?
C5 C6 H6A 120.1 . . ?
C7 C6 H6A 120.1 . . ?
C8 C7 C6 120.4(3) . . ?
C8 C7 H7A 119.8 . . ?
C6 C7 H7A 119.8 . . ?
C7 C8 C3 120.0(3) . . ?
C7 C8 H8A 120.0 . . ?
C3 C8 H8A 120.0 . . ?
C10 C9 C14 119.0(3) . . ?
C10 C9 P1 122.0(3) . . ?
C14 C9 P1 118.9(3) . . ?
C11 C10 C9 120.2(3) . . ?
C11 C10 H10A 119.9 . . ?
C9 C10 H10A 119.9 . . ?
C12 C11 C10 120.1(4) . . ?
C12 C11 H11A 120.0 . . ?
C10 C11 H11A 120.0 . . ?
C13 C12 C11 119.9(4) . . ?
C13 C12 H12A 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C12 C13 C14 120.7(4) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C13 C14 C9 120.2(3) . . ?
C13 C14 H14 119.9 . . ?
C9 C14 H14 119.9 . . ?
C20 C15 C16 119.5(3) . . ?
C20 C15 P1 120.1(3) . . ?
C16 C15 P1 120.4(3) . . ?
C17 C16 C15 120.2(4) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 120.4(4) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C19 119.9(4) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C20 120.3(4) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C15 119.8(4) . . ?
C19 C20 H20 120.1 . . ?
C15 C20 H20 120.1 . . ?
B111 C102 B107 63.1(2) . . ?
B111 C102 B103 115.0(3) . . ?
B107 C102 B103 63.7(2) . . ?
B111 C102 B106 63.9(2) . . ?
B107 C102 B106 115.2(3) . . ?
B103 C102 B106 111.5(3) . . ?
B111 C102 S3 126.5(3) . . ?
B107 C102 S3 119.8(2) . . ?
B103 C102 S3 111.0(2) . . ?
B106 C102 S3 120.8(2) . . ?
B111 C102 C101 111.4(3) . . ?
B107 C102 C101 111.3(2) . . ?
B103 C102 C101 59.80(19) . . ?
B106 C102 C101 59.7(2) . . ?
S3 C102 C101 114.4(2) . . ?
N2 C101 B105 130.5(3) . . ?
N2 C101 B104 125.6(3) . . ?
B105 C101 B104 63.9(2) . . ?
N2 C101 B106 120.2(3) . . ?
B105 C101 B106 61.9(2) . . ?
B104 C101 B106 112.0(3) . . ?
N2 C101 B103 113.9(3) . . ?
B105 C101 B103 111.6(3) . . ?
B104 C101 B103 61.5(2) . . ?
B106 C101 B103 106.0(2) . . ?
N2 C101 C102 115.4(3) . . ?
B105 C101 C102 105.2(2) . . ?
B104 C101 C102 105.0(2) . . ?
B106 C101 C102 56.58(19) . . ?
B103 C101 C102 56.51(19) . . ?
C104 C103 C108 119.2(3) . . ?
C104 C103 P2 118.1(2) . . ?
C108 C103 P2 122.6(3) . . ?
C105 C104 C103 120.4(3) . . ?
C105 C104 H10B 119.8 . . ?
C103 C104 H10B 119.8 . . ?
C104 C105 C106 120.0(3) . . ?
C104 C105 H10C 120.0 . . ?
C106 C105 H10C 120.0 . . ?
C105 C106 C107 120.2(3) . . ?
C105 C106 H10D 119.9 . . ?
C107 C106 H10D 119.9 . . ?
C108 C107 C106 119.6(3) . . ?
C108 C107 H10E 120.2 . . ?
C106 C107 H10E 120.2 . . ?
C107 C108 C103 120.6(3) . . ?
C107 C108 H10F 119.7 . . ?
C103 C108 H10F 119.7 . . ?
C110 C109 C114 120.1(3) . . ?
C110 C109 P2 119.7(2) . . ?
C114 C109 P2 120.1(2) . . ?
C111 C110 C109 119.5(3) . . ?
C111 C110 H11B 120.2 . . ?
C109 C110 H11B 120.2 . . ?
C110 C111 C112 120.5(3) . . ?
C110 C111 H11C 119.8 . . ?
C112 C111 H11C 119.8 . . ?
C111 C112 C113 120.0(3) . . ?
C111 C112 H11D 120.0 . . ?
C113 C112 H11D 120.0 . . ?
C114 C113 C112 119.9(3) . . ?
C114 C113 H113 120.0 . . ?
C112 C113 H113 120.0 . . ?
C113 C114 C109 120.0(3) . . ?
C113 C114 H114 120.0 . . ?
C109 C114 H114 120.0 . . ?
C116 C115 C120 119.0(3) . . ?
C116 C115 P2 118.2(3) . . ?
C120 C115 P2 122.5(3) . . ?
C117 C116 C115 120.9(3) . . ?
C117 C116 H116 119.6 . . ?
C115 C116 H116 119.6 . . ?
C116 C117 C118 119.8(3) . . ?
C116 C117 H117 120.1 . . ?
C118 C117 H117 120.1 . . ?
C119 C118 C117 119.9(3) . . ?
C119 C118 H118 120.0 . . ?
C117 C118 H118 120.0 . . ?
C120 C119 C118 120.5(3) . . ?
C120 C119 H119 119.7 . . ?
C118 C119 H119 119.7 . . ?
C119 C120 C115 120.0(3) . . ?
C119 C120 H120 120.0 . . ?
C115 C120 H120 120.0 . . ?

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
C15 P1 N1 C1 164.9(3) . . . . ?
C3 P1 N1 C1 46.6(3) . . . . ?
C9 P1 N1 C1 -79.7(3) . . . . ?
C103 P2 N2 C101 -81.6(3) . . . . ?
C109 P2 N2 C101 162.7(3) . . . . ?
C115 P2 N2 C101 43.6(4) . . . . ?
C2 B3 B4 C1 41.6(2) . . . . ?
B8 B3 B4 C1 138.5(3) . . . . ?
B7 B3 B4 C1 102.3(3) . . . . ?
C2 B3 B4 B8 -96.9(3) . . . . ?
C1 B3 B4 B8 -138.5(3) . . . . ?
B7 B3 B4 B8 -36.2(3) . . . . ?
C2 B3 B4 B9 -57.9(3) . . . . ?
C1 B3 B4 B9 -99.5(3) . . . . ?
B8 B3 B4 B9 39.0(3) . . . . ?
B7 B3 B4 B9 2.8(3) . . . . ?
C2 B3 B4 B5 5.1(4) . . . . ?
C1 B3 B4 B5 -36.5(2) . . . . ?
B8 B3 B4 B5 102.0(3) . . . . ?
B7 B3 B4 B5 65.8(3) . . . . ?
B3 B4 B5 C1 38.1(3) . . . . ?
B8 B4 B5 C1 101.3(3) . . . . ?
B9 B4 B5 C1 139.1(3) . . . . ?
C1 B4 B5 B10 -101.5(3) . . . . ?
B3 B4 B5 B10 -63.4(3) . . . . ?
B8 B4 B5 B10 -0.2(4) . . . . ?
B9 B4 B5 B10 37.6(3) . . . . ?
C1 B4 B5 B6 -38.8(2) . . . . ?
B3 B4 B5 B6 -0.7(4) . . . . ?
B8 B4 B5 B6 62.5(3) . . . . ?
B9 B4 B5 B6 100.3(3) . . . . ?
C1 B4 B5 B9 -139.1(3) . . . . ?
B3 B4 B5 B9 -101.1(3) . . . . ?
B8 B4 B5 B9 -37.8(3) . . . . ?
C1 B5 B6 C2 -41.1(2) . . . . ?
B10 B5 B6 C2 97.1(3) . . . . ?
B9 B5 B6 C2 58.9(3) . . . . ?
B4 B5 B6 C2 -3.8(4) . . . . ?
B10 B5 B6 C1 138.2(3) . . . . ?
B9 B5 B6 C1 100.0(3) . . . . ?
B4 B5 B6 C1 37.3(2) . . . . ?
C1 B5 B6 B10 -138.2(3) . . . . ?
B9 B5 B6 B10 -38.1(3) . . . . ?
B4 B5 B6 B10 -100.9(3) . . . . ?
C1 B5 B6 B11 -102.5(3) . . . . ?
B10 B5 B6 B11 35.7(3) . . . . ?
B9 B5 B6 B11 -2.4(4) . . . . ?
B4 B5 B6 B11 -65.2(3) . . . . ?
C1 B3 B7 C2 -39.3(2) . . . . ?
B4 B3 B7 C2 -100.2(3) . . . . ?
B8 B3 B7 C2 -136.6(3) . . . . ?
C2 B3 B7 B8 136.6(3) . . . . ?
C1 B3 B7 B8 97.3(3) . . . . ?
B4 B3 B7 B8 36.4(3) . . . . ?
C2 B3 B7 B12 97.7(3) . . . . ?
C1 B3 B7 B12 58.4(3) . . . . ?
B4 B3 B7 B12 -2.5(4) . . . . ?
B8 B3 B7 B12 -38.9(3) . . . . ?
C2 B3 B7 B11 34.3(3) . . . . ?
C1 B3 B7 B11 -4.9(4) . . . . ?
B4 B3 B7 B11 -65.9(3) . . . . ?
B8 B3 B7 B11 -102.3(3) . . . . ?
C2 B7 B8 B4 1.1(4) . . . . ?
B12 B7 B8 B4 100.4(3) . . . . ?
B11 B7 B8 B4 62.9(4) . . . . ?
B3 B7 B8 B4 -36.5(3) . . . . ?
C2 B7 B8 B3 37.7(3) . . . . ?
B12 B7 B8 B3 136.9(3) . . . . ?
B11 B7 B8 B3 99.4(3) . . . . ?
C2 B7 B8 B9 -62.5(3) . . . . ?
B12 B7 B8 B9 36.7(3) . . . . ?
B11 B7 B8 B9 -0.8(4) . . . . ?
B3 B7 B8 B9 -100.2(3) . . . . ?
C2 B7 B8 B12 -99.2(3) . . . . ?
B11 B7 B8 B12 -37.5(3) . . . . ?
B3 B7 B8 B12 -136.9(3) . . . . ?
C1 B4 B8 B7 -0.8(4) . . . . ?
B3 B4 B8 B7 36.9(3) . . . . ?
B9 B4 B8 B7 -99.4(3) . . . . ?
B5 B4 B8 B7 -61.8(3) . . . . ?
C1 B4 B8 B3 -37.7(3) . . . . ?
B9 B4 B8 B3 -136.3(3) . . . . ?
B5 B4 B8 B3 -98.7(3) . . . . ?
C1 B4 B8 B9 98.6(3) . . . . ?
B3 B4 B8 B9 136.3(3) . . . . ?
B5 B4 B8 B9 37.6(3) . . . . ?
C1 B4 B8 B12 62.5(3) . . . . ?
B3 B4 B8 B12 100.3(3) . . . . ?
B9 B4 B8 B12 -36.1(3) . . . . ?
B5 B4 B8 B12 1.5(4) . . . . ?
C2 B3 B8 B7 -36.8(2) . . . . ?
C1 B3 B8 B7 -104.0(3) . . . . ?
B4 B3 B8 B7 -139.4(3) . . . . ?
C2 B3 B8 B4 102.7(3) . . . . ?
C1 B3 B8 B4 35.5(2) . . . . ?
B7 B3 B8 B4 139.4(3) . . . . ?
C2 B3 B8 B9 63.9(3) . . . . ?
C1 B3 B8 B9 -3.3(4) . . . . ?
B4 B3 B8 B9 -38.8(3) . . . . ?
B7 B3 B8 B9 100.6(3) . . . . ?
C2 B3 B8 B12 1.5(4) . . . . ?
C1 B3 B8 B12 -65.7(3) . . . . ?
B4 B3 B8 B12 -101.2(3) . . . . ?
B7 B3 B8 B12 38.2(3) . . . . ?
C1 B4 B9 B12 -66.0(3) . . . . ?
B3 B4 B9 B12 -2.1(4) . . . . ?
B8 B4 B9 B12 36.8(3) . . . . ?
B5 B4 B9 B12 -101.2(3) . . . . ?
C1 B4 B9 B10 -2.5(4) . . . . ?
B3 B4 B9 B10 61.5(3) . . . . ?
B8 B4 B9 B10 100.4(3) . . . . ?
B5 B4 B9 B10 -37.6(3) . . . . ?
C1 B4 B9 B5 35.1(3) . . . . ?
B3 B4 B9 B5 99.1(3) . . . . ?
B8 B4 B9 B5 138.0(3) . . . . ?
C1 B4 B9 B8 -102.8(3) . . . . ?
B3 B4 B9 B8 -38.9(3) . . . . ?
B5 B4 B9 B8 -138.0(3) . . . . ?
C1 B5 B9 B12 66.0(4) . . . . ?
B10 B5 B9 B12 -36.4(3) . . . . ?
B6 B5 B9 B12 1.5(4) . . . . ?
B4 B5 B9 B12 101.4(3) . . . . ?
C1 B5 B9 B4 -35.4(3) . . . . ?
B10 B5 B9 B4 -137.8(3) . . . . ?
B6 B5 B9 B4 -99.9(3) . . . . ?
C1 B5 B9 B10 102.4(3) . . . . ?
B6 B5 B9 B10 37.9(3) . . . . ?
B4 B5 B9 B10 137.8(3) . . . . ?
C1 B5 B9 B8 1.8(4) . . . . ?
B10 B5 B9 B8 -100.6(3) . . . . ?
B6 B5 B9 B8 -62.7(4) . . . . ?
B4 B5 B9 B8 37.2(3) . . . . ?
B7 B8 B9 B12 -36.9(3) . . . . ?
B4 B8 B9 B12 -139.4(3) . . . . ?
B3 B8 B9 B12 -100.8(3) . . . . ?
B7 B8 B9 B4 102.6(3) . . . . ?
B3 B8 B9 B4 38.6(3) . . . . ?
B12 B8 B9 B4 139.4(3) . . . . ?
B7 B8 B9 B10 1.9(4) . . . . ?
B4 B8 B9 B10 -100.7(3) . . . . ?
B3 B8 B9 B10 -62.0(4) . . . . ?
B12 B8 B9 B10 38.7(3) . . . . ?
B7 B8 B9 B5 65.0(4) . . . . ?
B4 B8 B9 B5 -37.6(3) . . . . ?
B3 B8 B9 B5 1.0(4) . . . . ?
B12 B8 B9 B5 101.8(3) . . . . ?
C2 B6 B10 B11 38.2(3) . . . . ?
C1 B6 B10 B11 104.9(3) . . . . ?
B5 B6 B10 B11 139.9(3) . . . . ?
C2 B6 B10 B12 -0.3(4) . . . . ?
C1 B6 B10 B12 66.4(3) . . . . ?
B5 B6 B10 B12 101.5(3) . . . . ?
B11 B6 B10 B12 -38.5(3) . . . . ?
C2 B6 B10 B5 -101.8(3) . . . . ?
C1 B6 B10 B5 -35.0(2) . . . . ?
B11 B6 B10 B5 -139.9(3) . . . . ?
C2 B6 B10 B9 -63.4(3) . . . . ?
C1 B6 B10 B9 3.3(4) . . . . ?
B5 B6 B10 B9 38.4(3) . . . . ?
B11 B6 B10 B9 -101.6(3) . . . . ?
C1 B5 B10 B11 1.5(4) . . . . ?
B6 B5 B10 B11 -36.6(3) . . . . ?
B9 B5 B10 B11 100.4(3) . . . . ?
B4 B5 B10 B11 62.9(3) . . . . ?
C1 B5 B10 B6 38.2(3) . . . . ?
B9 B5 B10 B6 137.1(3) . . . . ?
B4 B5 B10 B6 99.6(3) . . . . ?
C1 B5 B10 B12 -62.6(4) . . . . ?
B6 B5 B10 B12 -100.8(3) . . . . ?
B9 B5 B10 B12 36.3(3) . . . . ?
B4 B5 B10 B12 -1.3(4) . . . . ?
C1 B5 B10 B9 -98.9(3) . . . . ?
B6 B5 B10 B9 -137.1(3) . . . . ?
B4 B5 B10 B9 -37.5(3) . . . . ?
B12 B9 B10 B11 36.8(3) . . . . ?
B4 B9 B10 B11 -64.9(3) . . . . ?
B5 B9 B10 B11 -102.7(3) . . . . ?
B8 B9 B10 B11 -2.3(4) . . . . ?
B12 B9 B10 B6 101.0(3) . . . . ?
B4 B9 B10 B6 -0.6(4) . . . . ?
B5 B9 B10 B6 -38.5(3) . . . . ?
B8 B9 B10 B6 62.0(4) . . . . ?
B4 B9 B10 B12 -101.7(3) . . . . ?
B5 B9 B10 B12 -139.5(3) . . . . ?
B8 B9 B10 B12 -39.0(3) . . . . ?
B12 B9 B10 B5 139.5(3) . . . . ?
B4 B9 B10 B5 37.8(3) . . . . ?
B8 B9 B10 B5 100.5(3) . . . . ?
B6 B10 B11 C2 -38.4(2) . . . . ?
B12 B10 B11 C2 98.7(3) . . . . ?
B5 B10 B11 C2 -1.9(4) . . . . ?
B9 B10 B11 C2 62.2(3) . . . . ?
B6 B10 B11 B7 -98.8(3) . . . . ?
B12 B10 B11 B7 38.3(3) . . . . ?
B5 B10 B11 B7 -62.3(3) . . . . ?
B9 B10 B11 B7 1.8(4) . . . . ?
B6 B10 B11 B12 -137.1(3) . . . . ?
B5 B10 B11 B12 -100.6(3) . . . . ?
B9 B10 B11 B12 -36.5(3) . . . . ?
B12 B10 B11 B6 137.1(3) . . . . ?
B5 B10 B11 B6 36.5(3) . . . . ?
B9 B10 B11 B6 100.6(3) . . . . ?
B8 B7 B11 C2 -97.6(3) . . . . ?
B12 B7 B11 C2 -135.5(3) . . . . ?
B3 B7 B11 C2 -34.4(3) . . . . ?
C2 B7 B11 B10 97.0(3) . . . . ?
B8 B7 B11 B10 -0.6(4) . . . . ?
B12 B7 B11 B10 -38.5(3) . . . . ?
B3 B7 B11 B10 62.6(3) . . . . ?
C2 B7 B11 B12 135.5(3) . . . . ?
B8 B7 B11 B12 37.9(3) . . . . ?
B3 B7 B11 B12 101.1(3) . . . . ?
C2 B7 B11 B6 34.1(3) . . . . ?
B8 B7 B11 B6 -63.4(3) . . . . ?
B12 B7 B11 B6 -101.3(3) . . . . ?
B3 B7 B11 B6 -0.3(4) . . . . ?
C1 B6 B11 C2 39.3(3) . . . . ?
B10 B6 B11 C2 135.2(3) . . . . ?
B5 B6 B11 C2 99.2(3) . . . . ?
C2 B6 B11 B10 -135.2(3) . . . . ?
C1 B6 B11 B10 -95.9(3) . . . . ?
B5 B6 B11 B10 -36.0(3) . . . . ?
C2 B6 B11 B7 -33.9(3) . . . . ?
C1 B6 B11 B7 5.3(4) . . . . ?
B10 B6 B11 B7 101.3(3) . . . . ?
B5 B6 B11 B7 65.3(3) . . . . ?
C2 B6 B11 B12 -96.8(3) . . . . ?
C1 B6 B11 B12 -57.5(3) . . . . ?
B10 B6 B11 B12 38.4(3) . . . . ?
B5 B6 B11 B12 2.4(4) . . . . ?
B4 B9 B12 B7 0.5(4) . . . . ?
B10 B9 B12 B7 -99.8(3) . . . . ?
B5 B9 B12 B7 -63.5(4) . . . . ?
B8 B9 B12 B7 36.7(3) . . . . ?
B4 B9 B12 B11 63.9(4) . . . . ?
B10 B9 B12 B11 -36.4(3) . . . . ?
B5 B9 B12 B11 -0.1(4) . . . . ?
B8 B9 B12 B11 100.2(3) . . . . ?
B4 B9 B12 B10 100.3(3) . . . . ?
B5 B9 B12 B10 36.3(3) . . . . ?
B8 B9 B12 B10 136.5(3) . . . . ?
B4 B9 B12 B8 -36.2(3) . . . . ?
B10 B9 B12 B8 -136.5(3) . . . . ?
B5 B9 B12 B8 -100.2(3) . . . . ?
C2 B7 B12 B9 62.9(3) . . . . ?
B8 B7 B12 B9 -37.1(3) . . . . ?
B11 B7 B12 B9 101.3(3) . . . . ?
B3 B7 B12 B9 1.2(4) . . . . ?
C2 B7 B12 B11 -38.4(3) . . . . ?
B8 B7 B12 B11 -138.4(3) . . . . ?
B3 B7 B12 B11 -100.1(3) . . . . ?
C2 B7 B12 B10 -0.6(4) . . . . ?
B8 B7 B12 B10 -100.5(3) . . . . ?
B11 B7 B12 B10 37.9(3) . . . . ?
B3 B7 B12 B10 -62.2(3) . . . . ?
C2 B7 B12 B8 99.9(3) . . . . ?
B11 B7 B12 B8 138.4(3) . . . . ?
B3 B7 B12 B8 38.3(3) . . . . ?
C2 B11 B12 B9 -62.4(3) . . . . ?
B10 B11 B12 B9 36.7(3) . . . . ?
B7 B11 B12 B9 -100.2(3) . . . . ?
B6 B11 B12 B9 -1.4(4) . . . . ?
C2 B11 B12 B7 37.9(3) . . . . ?
B10 B11 B12 B7 137.0(3) . . . . ?
B6 B11 B12 B7 98.8(3) . . . . ?
C2 B11 B12 B10 -99.1(3) . . . . ?
B7 B11 B12 B10 -137.0(3) . . . . ?
B6 B11 B12 B10 -38.2(3) . . . . ?
C2 B11 B12 B8 1.1(4) . . . . ?
B10 B11 B12 B8 100.2(3) . . . . ?
B7 B11 B12 B8 -36.8(3) . . . . ?
B6 B11 B12 B8 62.0(3) . . . . ?
B11 B10 B12 B9 -139.1(3) . . . . ?
B6 B10 B12 B9 -100.4(3) . . . . ?
B5 B10 B12 B9 -36.5(3) . . . . ?
B11 B10 B12 B7 -38.2(3) . . . . ?
B6 B10 B12 B7 0.5(4) . . . . ?
B5 B10 B12 B7 64.5(4) . . . . ?
B9 B10 B12 B7 101.0(3) . . . . ?
B6 B10 B12 B11 38.7(3) . . . . ?
B5 B10 B12 B11 102.7(3) . . . . ?
B9 B10 B12 B11 139.1(3) . . . . ?
B11 B10 B12 B8 -100.5(3) . . . . ?
B6 B10 B12 B8 -61.8(4) . . . . ?
B5 B10 B12 B8 2.2(4) . . . . ?
B9 B10 B12 B8 38.7(3) . . . . ?
B7 B8 B12 B9 138.5(3) . . . . ?
B4 B8 B12 B9 36.5(3) . . . . ?
B3 B8 B12 B9 99.7(3) . . . . ?
B4 B8 B12 B7 -102.0(3) . . . . ?
B3 B8 B12 B7 -38.7(3) . . . . ?
B9 B8 B12 B7 -138.5(3) . . . . ?
B7 B8 B12 B11 37.1(3) . . . . ?
B4 B8 B12 B11 -64.9(4) . . . . ?
B3 B8 B12 B11 -1.6(4) . . . . ?
B9 B8 B12 B11 -101.3(3) . . . . ?
B7 B8 B12 B10 99.7(3) . . . . ?
B4 B8 B12 B10 -2.3(4) . . . . ?
B3 B8 B12 B10 61.0(4) . . . . ?
B9 B8 B12 B10 -38.8(3) . . . . ?
C102 B103 B104 C101 41.2(2) . . . . ?
B108 B103 B104 C101 138.6(3) . . . . ?
B107 B103 B104 C101 102.4(3) . . . . ?
C102 B103 B104 B109 -59.0(3) . . . . ?
C101 B103 B104 B109 -100.2(3) . . . . ?
B108 B103 B104 B109 38.4(3) . . . . ?
B107 B103 B104 B109 2.3(4) . . . . ?
C102 B103 B104 B108 -97.4(3) . . . . ?
C101 B103 B104 B108 -138.6(3) . . . . ?
B107 B103 B104 B108 -36.2(3) . . . . ?
C102 B103 B104 B105 4.2(3) . . . . ?
C101 B103 B104 B105 -37.1(2) . . . . ?
B108 B103 B104 B105 101.5(3) . . . . ?
B107 B103 B104 B105 65.4(3) . . . . ?
B109 B104 B105 C101 139.6(3) . . . . ?
B108 B104 B105 C101 101.7(3) . . . . ?
B103 B104 B105 C101 38.6(2) . . . . ?
C101 B104 B105 B110 -101.2(3) . . . . ?
B109 B104 B105 B110 38.4(3) . . . . ?
B108 B104 B105 B110 0.5(4) . . . . ?
B103 B104 B105 B110 -62.7(3) . . . . ?
C101 B104 B105 B106 -38.4(2) . . . . ?
B109 B104 B105 B106 101.2(3) . . . . ?
B108 B104 B105 B106 63.3(3) . . . . ?
B103 B104 B105 B106 0.1(3) . . . . ?
C101 B104 B105 B109 -139.6(3) . . . . ?
B108 B104 B105 B109 -37.9(3) . . . . ?
B103 B104 B105 B109 -101.0(3) . . . . ?
C101 B105 B106 C102 -41.5(2) . . . . ?
B110 B105 B106 C102 97.1(3) . . . . ?
B109 B105 B106 C102 58.2(3) . . . . ?
B104 B105 B106 C102 -4.4(3) . . . . ?
C101 B105 B106 B110 -138.5(3) . . . . ?
B109 B105 B106 B110 -38.9(3) . . . . ?
B104 B105 B106 B110 -101.4(3) . . . . ?
B110 B105 B106 C101 138.5(3) . . . . ?
B109 B105 B106 C101 99.7(3) . . . . ?
B104 B105 B106 C101 37.1(2) . . . . ?
C101 B105 B106 B111 -102.0(3) . . . . ?
B110 B105 B106 B111 36.6(3) . . . . ?
B109 B105 B106 B111 -2.3(4) . . . . ?
B104 B105 B106 B111 -64.9(3) . . . . ?
C101 B103 B107 C102 -38.5(2) . . . . ?
B108 B103 B107 C102 -135.7(3) . . . . ?
B104 B103 B107 C102 -99.3(3) . . . . ?
C102 B103 B107 B112 97.1(3) . . . . ?
C101 B103 B107 B112 58.6(3) . . . . ?
B108 B103 B107 B112 -38.6(3) . . . . ?
B104 B103 B107 B112 -2.2(4) . . . . ?
C102 B103 B107 B108 135.7(3) . . . . ?
C101 B103 B107 B108 97.2(3) . . . . ?
B104 B103 B107 B108 36.4(3) . . . . ?
C102 B103 B107 B111 33.6(3) . . . . ?
C101 B103 B107 B111 -4.8(4) . . . . ?
B108 B103 B107 B111 -102.1(3) . . . . ?
B104 B103 B107 B111 -65.7(3) . . . . ?
C102 B107 B108 B103 38.0(2) . . . . ?
B112 B107 B108 B103 136.7(3) . . . . ?
B111 B107 B108 B103 98.7(3) . . . . ?
C102 B107 B108 B104 1.3(4) . . . . ?
B112 B107 B108 B104 100.0(3) . . . . ?
B111 B107 B108 B104 62.0(3) . . . . ?
B103 B107 B108 B104 -36.7(3) . . . . ?
C102 B107 B108 B112 -98.7(3) . . . . ?
B111 B107 B108 B112 -38.0(3) . . . . ?
B103 B107 B108 B112 -136.7(3) . . . . ?
C102 B107 B108 B109 -62.1(3) . . . . ?
B112 B107 B108 B109 36.6(3) . . . . ?
B111 B107 B108 B109 -1.4(4) . . . . ?
B103 B107 B108 B109 -100.1(3) . . . . ?
C102 B103 B108 B107 -37.8(2) . . . . ?
C101 B103 B108 B107 -104.1(3) . . . . ?
B104 B103 B108 B107 -139.4(3) . . . . ?
C102 B103 B108 B104 101.7(3) . . . . ?
C101 B103 B108 B104 35.3(2) . . . . ?
B107 B103 B108 B104 139.4(3) . . . . ?
C102 B103 B108 B112 0.5(3) . . . . ?
C101 B103 B108 B112 -65.8(3) . . . . ?
B104 B103 B108 B112 -101.1(3) . . . . ?
B107 B103 B108 B112 38.3(3) . . . . ?
C102 B103 B108 B109 63.7(3) . . . . ?
C101 B103 B108 B109 -2.7(4) . . . . ?
B104 B103 B108 B109 -38.0(3) . . . . ?
B107 B103 B108 B109 101.4(3) . . . . ?
C101 B104 B108 B107 -0.8(4) . . . . ?
B109 B104 B108 B107 -100.0(3) . . . . ?
B103 B104 B108 B107 37.1(3) . . . . ?
B105 B104 B108 B107 -62.3(3) . . . . ?
C101 B104 B108 B103 -37.9(3) . . . . ?
B109 B104 B108 B103 -137.1(3) . . . . ?
B105 B104 B108 B103 -99.4(3) . . . . ?
C101 B104 B108 B112 62.4(3) . . . . ?
B109 B104 B108 B112 -36.8(3) . . . . ?
B103 B104 B108 B112 100.3(3) . . . . ?
B105 B104 B108 B112 0.9(4) . . . . ?
C101 B104 B108 B109 99.2(3) . . . . ?
B103 B104 B108 B109 137.1(3) . . . . ?
B105 B104 B108 B109 37.7(3) . . . . ?
C101 B104 B109 B112 -66.0(3) . . . . ?
B108 B104 B109 B112 36.8(3) . . . . ?
B103 B104 B109 B112 -1.5(4) . . . . ?
B105 B104 B109 B112 -101.1(3) . . . . ?
C101 B104 B109 B105 35.1(2) . . . . ?
B108 B104 B109 B105 137.9(3) . . . . ?
B103 B104 B109 B105 99.6(3) . . . . ?
C101 B104 B109 B108 -102.8(3) . . . . ?
B103 B104 B109 B108 -38.2(3) . . . . ?
B105 B104 B109 B108 -137.9(3) . . . . ?
C101 B104 B109 B110 -2.3(4) . . . . ?
B108 B104 B109 B110 100.4(3) . . . . ?
B103 B104 B109 B110 62.2(3) . . . . ?
B105 B104 B109 B110 -37.4(3) . . . . ?
C101 B105 B109 B104 -35.1(3) . . . . ?
B110 B105 B109 B104 -137.6(3) . . . . ?
B106 B105 B109 B104 -99.4(3) . . . . ?
C101 B105 B109 B112 65.9(4) . . . . ?
B110 B105 B109 B112 -36.6(3) . . . . ?
B106 B105 B109 B112 1.6(4) . . . . ?
B104 B105 B109 B112 101.0(3) . . . . ?
C101 B105 B109 B108 2.6(4) . . . . ?
B110 B105 B109 B108 -99.9(3) . . . . ?
B106 B105 B109 B108 -61.8(4) . . . . ?
B104 B105 B109 B108 37.7(3) . . . . ?
C101 B105 B109 B110 102.5(3) . . . . ?
B106 B105 B109 B110 38.2(3) . . . . ?
B104 B105 B109 B110 137.6(3) . . . . ?
B107 B108 B109 B104 102.5(3) . . . . ?
B103 B108 B109 B104 38.1(3) . . . . ?
B112 B108 B109 B104 138.8(3) . . . . ?
B107 B108 B109 B112 -36.4(3) . . . . ?
B103 B108 B109 B112 -100.7(3) . . . . ?
B104 B108 B109 B112 -138.8(3) . . . . ?
B107 B108 B109 B105 64.5(3) . . . . ?
B103 B108 B109 B105 0.2(4) . . . . ?
B104 B108 B109 B105 -38.0(3) . . . . ?
B112 B108 B109 B105 100.9(3) . . . . ?
B107 B108 B109 B110 1.9(4) . . . . ?
B103 B108 B109 B110 -62.4(3) . . . . ?
B104 B108 B109 B110 -100.5(3) . . . . ?
B112 B108 B109 B110 38.3(3) . . . . ?
C102 B106 B110 B111 37.4(3) . . . . ?
C101 B106 B110 B111 103.7(3) . . . . ?
B105 B106 B110 B111 138.9(3) . . . . ?
C102 B106 B110 B105 -101.5(3) . . . . ?
C101 B106 B110 B105 -35.2(2) . . . . ?
B111 B106 B110 B105 -138.9(3) . . . . ?
C102 B106 B110 B112 -1.1(4) . . . . ?
C101 B106 B110 B112 65.2(3) . . . . ?
B105 B106 B110 B112 100.4(3) . . . . ?
B111 B106 B110 B112 -38.5(3) . . . . ?
C102 B106 B110 B109 -63.4(3) . . . . ?
C101 B106 B110 B109 2.9(4) . . . . ?
B105 B106 B110 B109 38.1(3) . . . . ?
B111 B106 B110 B109 -100.8(3) . . . . ?
C101 B105 B110 B106 37.7(3) . . . . ?
B109 B105 B110 B106 137.0(3) . . . . ?
B104 B105 B110 B106 99.4(3) . . . . ?
C101 B105 B110 B111 0.1(4) . . . . ?
B106 B105 B110 B111 -37.6(3) . . . . ?
B109 B105 B110 B111 99.4(3) . . . . ?
B104 B105 B110 B111 61.7(4) . . . . ?
C101 B105 B110 B112 -63.3(3) . . . . ?
B106 B105 B110 B112 -101.1(3) . . . . ?
B109 B105 B110 B112 35.9(3) . . . . ?
B104 B105 B110 B112 -1.7(4) . . . . ?
C101 B105 B110 B109 -99.3(3) . . . . ?
B106 B105 B110 B109 -137.0(3) . . . . ?
B104 B105 B110 B109 -37.6(3) . . . . ?
B104 B109 B110 B106 -0.4(4) . . . . ?
B112 B109 B110 B106 100.8(3) . . . . ?
B105 B109 B110 B106 -38.4(3) . . . . ?
B108 B109 B110 B106 62.7(3) . . . . ?
B104 B109 B110 B111 -64.8(3) . . . . ?
B112 B109 B110 B111 36.4(3) . . . . ?
B105 B109 B110 B111 -102.9(3) . . . . ?
B108 B109 B110 B111 -1.7(4) . . . . ?
B104 B109 B110 B105 38.0(3) . . . . ?
B112 B109 B110 B105 139.3(3) . . . . ?
B108 B109 B110 B105 101.2(3) . . . . ?
B104 B109 B110 B112 -101.2(3) . . . . ?
B105 B109 B110 B112 -139.3(3) . . . . ?
B108 B109 B110 B112 -38.1(3) . . . . ?
B106 B110 B111 C102 -38.1(3) . . . . ?
B105 B110 B111 C102 -0.8(4) . . . . ?
B112 B110 B111 C102 98.6(3) . . . . ?
B109 B110 B111 C102 62.5(3) . . . . ?
B106 B110 B111 B107 -99.8(3) . . . . ?
B105 B110 B111 B107 -62.5(4) . . . . ?
B112 B110 B111 B107 36.9(3) . . . . ?
B109 B110 B111 B107 0.8(4) . . . . ?
B106 B110 B111 B112 -136.8(3) . . . . ?
B105 B110 B111 B112 -99.4(3) . . . . ?
B109 B110 B111 B112 -36.1(3) . . . . ?
B105 B110 B111 B106 37.3(3) . . . . ?
B112 B110 B111 B106 136.8(3) . . . . ?
B109 B110 B111 B106 100.6(3) . . . . ?
B112 B107 B111 C102 -134.4(3) . . . . ?
B108 B107 B111 C102 -96.5(3) . . . . ?
B103 B107 B111 C102 -33.8(3) . . . . ?
C102 B107 B111 B110 96.8(3) . . . . ?
B112 B107 B111 B110 -37.6(3) . . . . ?
B108 B107 B111 B110 0.4(4) . . . . ?
B103 B107 B111 B110 63.1(3) . . . . ?
C102 B107 B111 B112 134.4(3) . . . . ?
B108 B107 B111 B112 38.0(3) . . . . ?
B103 B107 B111 B112 100.7(3) . . . . ?
C102 B107 B111 B106 34.2(2) . . . . ?
B112 B107 B111 B106 -100.3(3) . . . . ?
B108 B107 B111 B106 -62.3(3) . . . . ?
B103 B107 B111 B106 0.4(4) . . . . ?
B110 B106 B111 C102 135.7(3) . . . . ?
C101 B106 B111 C102 38.4(3) . . . . ?
B105 B106 B111 C102 99.0(3) . . . . ?
C102 B106 B111 B110 -135.7(3) . . . . ?
C101 B106 B111 B110 -97.3(3) . . . . ?
B105 B106 B111 B110 -36.8(3) . . . . ?
C102 B106 B111 B107 -34.3(3) . . . . ?
B110 B106 B111 B107 101.4(3) . . . . ?
C101 B106 B111 B107 4.2(4) . . . . ?
B105 B106 B111 B107 64.7(3) . . . . ?
C102 B106 B111 B112 -96.8(3) . . . . ?
B110 B106 B111 B112 38.9(3) . . . . ?
C101 B106 B111 B112 -58.4(3) . . . . ?
B105 B106 B111 B112 2.1(4) . . . . ?
C102 B107 B112 B108 99.0(3) . . . . ?
B111 B107 B112 B108 137.8(3) . . . . ?
B103 B107 B112 B108 38.2(2) . . . . ?
C102 B107 B112 B109 62.1(3) . . . . ?
B108 B107 B112 B109 -36.9(3) . . . . ?
B111 B107 B112 B109 100.9(3) . . . . ?
B103 B107 B112 B109 1.3(4) . . . . ?
C102 B107 B112 B111 -38.8(3) . . . . ?
B108 B107 B112 B111 -137.8(3) . . . . ?
B103 B107 B112 B111 -99.6(3) . . . . ?
C102 B107 B112 B110 -2.1(4) . . . . ?
B108 B107 B112 B110 -101.1(3) . . . . ?
B111 B107 B112 B110 36.7(3) . . . . ?
B103 B107 B112 B110 -62.9(3) . . . . ?
B103 B108 B112 B107 -39.0(3) . . . . ?
B104 B108 B112 B107 -102.4(3) . . . . ?
B109 B108 B112 B107 -139.1(3) . . . . ?
B107 B108 B112 B109 139.1(3) . . . . ?
B103 B108 B112 B109 100.1(3) . . . . ?
B104 B108 B112 B109 36.7(3) . . . . ?
B107 B108 B112 B111 37.8(3) . . . . ?
B103 B108 B112 B111 -1.2(4) . . . . ?
B104 B108 B112 B111 -64.6(3) . . . . ?
B109 B108 B112 B111 -101.3(3) . . . . ?
B107 B108 B112 B110 100.4(3) . . . . ?
B103 B108 B112 B110 61.5(3) . . . . ?
B104 B108 B112 B110 -1.9(4) . . . . ?
B109 B108 B112 B110 -38.6(3) . . . . ?
B104 B109 B112 B107 0.1(4) . . . . ?
B105 B109 B112 B107 -64.0(4) . . . . ?
B108 B109 B112 B107 36.9(3) . . . . ?
B110 B109 B112 B107 -100.2(3) . . . . ?
B104 B109 B112 B108 -36.8(3) . . . . ?
B105 B109 B112 B108 -100.9(3) . . . . ?
B110 B109 B112 B108 -137.1(3) . . . . ?
B104 B109 B112 B111 63.9(4) . . . . ?
B105 B109 B112 B111 -0.2(4) . . . . ?
B108 B109 B112 B111 100.7(3) . . . . ?
B110 B109 B112 B111 -36.4(3) . . . . ?
B104 B109 B112 B110 100.3(3) . . . . ?
B105 B109 B112 B110 36.1(3) . . . . ?
B108 B109 B112 B110 137.1(3) . . . . ?
C102 B111 B112 B107 39.2(3) . . . . ?
B110 B111 B112 B107 138.5(3) . . . . ?
B106 B111 B112 B107 100.4(3) . . . . ?
C102 B111 B112 B108 1.4(4) . . . . ?
B110 B111 B112 B108 100.7(3) . . . . ?
B107 B111 B112 B108 -37.8(3) . . . . ?
B106 B111 B112 B108 62.6(3) . . . . ?
C102 B111 B112 B109 -62.3(3) . . . . ?
B110 B111 B112 B109 37.0(3) . . . . ?
B107 B111 B112 B109 -101.5(3) . . . . ?
B106 B111 B112 B109 -1.1(4) . . . . ?
C102 B111 B112 B110 -99.3(3) . . . . ?
B107 B111 B112 B110 -138.5(3) . . . . ?
B106 B111 B112 B110 -38.1(3) . . . . ?
B106 B110 B112 B107 2.0(4) . . . . ?
B111 B110 B112 B107 -37.1(3) . . . . ?
B105 B110 B112 B107 65.8(4) . . . . ?
B109 B110 B112 B107 102.0(3) . . . . ?
B106 B110 B112 B108 -61.6(4) . . . . ?
B111 B110 B112 B108 -100.6(3) . . . . ?
B105 B110 B112 B108 2.2(4) . . . . ?
B109 B110 B112 B108 38.4(3) . . . . ?
B106 B110 B112 B109 -100.0(3) . . . . ?
B111 B110 B112 B109 -139.1(3) . . . . ?
B105 B110 B112 B109 -36.2(3) . . . . ?
B106 B110 B112 B111 39.1(3) . . . . ?
B105 B110 B112 B111 102.9(3) . . . . ?
B109 B110 B112 B111 139.1(3) . . . . ?
B8 B7 C2 B11 102.8(3) . . . . ?
B12 B7 C2 B11 39.1(3) . . . . ?
B3 B7 C2 B11 140.9(3) . . . . ?
B8 B7 C2 B6 64.1(4) . . . . ?
B12 B7 C2 B6 0.4(4) . . . . ?
B11 B7 C2 B6 -38.7(3) . . . . ?
B3 B7 C2 B6 102.2(3) . . . . ?
B8 B7 C2 B3 -38.1(3) . . . . ?
B12 B7 C2 B3 -101.8(3) . . . . ?
B11 B7 C2 B3 -140.9(3) . . . . ?
B8 B7 C2 S1 -148.0(3) . . . . ?
B12 B7 C2 S1 148.3(3) . . . . ?
B11 B7 C2 S1 109.2(3) . . . . ?
B3 B7 C2 S1 -109.9(3) . . . . ?
B8 B7 C2 C1 -1.0(3) . . . . ?
B12 B7 C2 C1 -64.7(3) . . . . ?
B11 B7 C2 C1 -103.8(3) . . . . ?
B3 B7 C2 C1 37.1(2) . . . . ?
B10 B11 C2 B7 -101.6(3) . . . . ?
B12 B11 C2 B7 -38.9(3) . . . . ?
B6 B11 C2 B7 -140.7(3) . . . . ?
B10 B11 C2 B6 39.1(3) . . . . ?
B7 B11 C2 B6 140.7(3) . . . . ?
B12 B11 C2 B6 101.8(3) . . . . ?
B10 B11 C2 B3 -62.9(3) . . . . ?
B7 B11 C2 B3 38.7(3) . . . . ?
B12 B11 C2 B3 -0.1(4) . . . . ?
B6 B11 C2 B3 -102.0(3) . . . . ?
B10 B11 C2 S1 141.4(3) . . . . ?
B7 B11 C2 S1 -117.1(3) . . . . ?
B12 B11 C2 S1 -155.9(2) . . . . ?
B6 B11 C2 S1 102.2(3) . . . . ?
B10 B11 C2 C1 1.6(3) . . . . ?
B7 B11 C2 C1 103.2(3) . . . . ?
B12 B11 C2 C1 64.3(3) . . . . ?
B6 B11 C2 C1 -37.5(2) . . . . ?
C1 B6 C2 B7 -100.1(3) . . . . ?
B10 B6 C2 B7 -0.1(4) . . . . ?
B5 B6 C2 B7 -62.7(4) . . . . ?
B11 B6 C2 B7 38.7(3) . . . . ?
C1 B6 C2 B11 -138.8(3) . . . . ?
B10 B6 C2 B11 -38.8(3) . . . . ?
B5 B6 C2 B11 -101.4(3) . . . . ?
C1 B6 C2 B3 -30.1(3) . . . . ?
B10 B6 C2 B3 69.9(3) . . . . ?
B5 B6 C2 B3 7.2(4) . . . . ?
B11 B6 C2 B3 108.6(3) . . . . ?
C1 B6 C2 S1 108.1(2) . . . . ?
B10 B6 C2 S1 -151.9(2) . . . . ?
B5 B6 C2 S1 145.4(2) . . . . ?
B11 B6 C2 S1 -113.2(3) . . . . ?
B10 B6 C2 C1 100.0(3) . . . . ?
B5 B6 C2 C1 37.4(2) . . . . ?
B11 B6 C2 C1 138.8(3) . . . . ?
C1 B3 C2 B7 138.7(3) . . . . ?
B4 B3 C2 B7 100.5(3) . . . . ?
B8 B3 C2 B7 37.8(3) . . . . ?
C1 B3 C2 B11 100.1(3) . . . . ?
B4 B3 C2 B11 61.9(4) . . . . ?
B8 B3 C2 B11 -0.9(4) . . . . ?
B7 B3 C2 B11 -38.6(3) . . . . ?
C1 B3 C2 B6 30.4(3) . . . . ?
B4 B3 C2 B6 -7.8(4) . . . . ?
B8 B3 C2 B6 -70.6(3) . . . . ?
B7 B3 C2 B6 -108.3(3) . . . . ?
C1 B3 C2 S1 -104.2(3) . . . . ?
B4 B3 C2 S1 -142.4(3) . . . . ?
B8 B3 C2 S1 154.8(2) . . . . ?
B7 B3 C2 S1 117.1(3) . . . . ?
B4 B3 C2 C1 -38.2(2) . . . . ?
B8 B3 C2 C1 -101.0(3) . . . . ?
B7 B3 C2 C1 -138.7(3) . . . . ?
S2 S1 C2 B7 43.3(3) . . . . ?
S2 S1 C2 B11 120.3(2) . . . . ?
S2 S1 C2 B6 -168.2(2) . . . . ?
S2 S1 C2 B3 -34.2(3) . . . . ?
S2 S1 C2 C1 -102.0(2) . . . . ?
P1 N1 C1 B5 21.6(5) . . . . ?
P1 N1 C1 B4 105.5(4) . . . . ?
P1 N1 C1 B3 176.5(2) . . . . ?
P1 N1 C1 B6 -56.5(4) . . . . ?
P1 N1 C1 C2 -120.7(3) . . . . ?
B10 B5 C1 N1 -145.6(3) . . . . ?
B6 B5 C1 N1 -108.2(4) . . . . ?
B9 B5 C1 N1 151.1(3) . . . . ?
B4 B5 C1 N1 114.9(4) . . . . ?
B10 B5 C1 B4 99.5(3) . . . . ?
B6 B5 C1 B4 136.9(3) . . . . ?
B9 B5 C1 B4 36.2(3) . . . . ?
B10 B5 C1 B3 59.3(3) . . . . ?
B6 B5 C1 B3 96.6(3) . . . . ?
B9 B5 C1 B3 -4.1(4) . . . . ?
B4 B5 C1 B3 -40.2(3) . . . . ?
B10 B5 C1 B6 -37.4(3) . . . . ?
B9 B5 C1 B6 -100.7(3) . . . . ?
B4 B5 C1 B6 -136.9(3) . . . . ?
B10 B5 C1 C2 -0.5(3) . . . . ?
B6 B5 C1 C2 36.9(2) . . . . ?
B9 B5 C1 C2 -63.8(3) . . . . ?
B4 B5 C1 C2 -100.0(3) . . . . ?
B3 B4 C1 N1 100.4(3) . . . . ?
B8 B4 C1 N1 137.8(3) . . . . ?
B9 B4 C1 N1 -158.4(3) . . . . ?
B5 B4 C1 N1 -122.2(4) . . . . ?
B3 B4 C1 B5 -137.4(3) . . . . ?
B8 B4 C1 B5 -100.0(3) . . . . ?
B9 B4 C1 B5 -36.2(3) . . . . ?
B8 B4 C1 B3 37.4(3) . . . . ?
B9 B4 C1 B3 101.2(3) . . . . ?
B5 B4 C1 B3 137.4(3) . . . . ?
B3 B4 C1 B6 -96.4(3) . . . . ?
B8 B4 C1 B6 -59.0(3) . . . . ?
B9 B4 C1 B6 4.8(4) . . . . ?
B5 B4 C1 B6 41.0(3) . . . . ?
B3 B4 C1 C2 -37.2(2) . . . . ?
B8 B4 C1 C2 0.2(3) . . . . ?
B9 B4 C1 C2 63.9(3) . . . . ?
B5 B4 C1 C2 100.1(3) . . . . ?
C2 B3 C1 N1 106.3(3) . . . . ?
B4 B3 C1 N1 -118.0(3) . . . . ?
B8 B3 C1 N1 -154.7(3) . . . . ?
B7 B3 C1 N1 142.5(3) . . . . ?
C2 B3 C1 B5 -94.3(3) . . . . ?
B4 B3 C1 B5 41.4(3) . . . . ?
B8 B3 C1 B5 4.7(4) . . . . ?
B7 B3 C1 B5 -58.1(3) . . . . ?
C2 B3 C1 B4 -135.7(3) . . . . ?
B8 B3 C1 B4 -36.7(3) . . . . ?
B7 B3 C1 B4 -99.5(3) . . . . ?
C2 B3 C1 B6 -28.2(2) . . . . ?
B4 B3 C1 B6 107.5(3) . . . . ?
B8 B3 C1 B6 70.9(3) . . . . ?
B7 B3 C1 B6 8.1(3) . . . . ?
B4 B3 C1 C2 135.7(3) . . . . ?
B8 B3 C1 C2 99.0(3) . . . . ?
B7 B3 C1 C2 36.2(2) . . . . ?
C2 B6 C1 N1 -102.2(3) . . . . ?
B10 B6 C1 N1 158.8(3) . . . . ?
B5 B6 C1 N1 122.1(3) . . . . ?
B11 B6 C1 N1 -138.8(3) . . . . ?
C2 B6 C1 B5 135.8(3) . . . . ?
B10 B6 C1 B5 36.7(3) . . . . ?
B11 B6 C1 B5 99.1(3) . . . . ?
C2 B6 C1 B4 93.9(3) . . . . ?
B10 B6 C1 B4 -5.2(4) . . . . ?
B5 B6 C1 B4 -41.9(3) . . . . ?
B11 B6 C1 B4 57.2(4) . . . . ?
C2 B6 C1 B3 28.3(2) . . . . ?
B10 B6 C1 B3 -70.7(3) . . . . ?
B5 B6 C1 B3 -107.4(3) . . . . ?
B11 B6 C1 B3 -8.3(3) . . . . ?
B10 B6 C1 C2 -99.0(3) . . . . ?
B5 B6 C1 C2 -135.8(3) . . . . ?
B11 B6 C1 C2 -36.6(2) . . . . ?
B7 C2 C1 N1 -141.4(3) . . . . ?
B11 C2 C1 N1 150.1(3) . . . . ?
B6 C2 C1 N1 110.9(3) . . . . ?
B3 C2 C1 N1 -102.3(3) . . . . ?
S1 C2 C1 N1 8.8(4) . . . . ?
B7 C2 C1 B5 67.8(3) . . . . ?
B11 C2 C1 B5 -0.7(3) . . . . ?
B6 C2 C1 B5 -39.9(3) . . . . ?
B3 C2 C1 B5 106.9(3) . . . . ?
S1 C2 C1 B5 -142.0(2) . . . . ?
B7 C2 C1 B4 0.6(3) . . . . ?
B11 C2 C1 B4 -67.9(3) . . . . ?
B6 C2 C1 B4 -107.1(3) . . . . ?
B3 C2 C1 B4 39.7(3) . . . . ?
S1 C2 C1 B4 150.8(2) . . . . ?
B7 C2 C1 B3 -39.2(3) . . . . ?
B11 C2 C1 B3 -107.6(3) . . . . ?
B6 C2 C1 B3 -146.8(3) . . . . ?
S1 C2 C1 B3 111.0(3) . . . . ?
B7 C2 C1 B6 107.6(3) . . . . ?
B11 C2 C1 B6 39.2(3) . . . . ?
B3 C2 C1 B6 146.8(3) . . . . ?
S1 C2 C1 B6 -102.2(3) . . . . ?
N1 P1 C3 C4 82.2(3) . . . . ?
C15 P1 C3 C4 -35.1(3) . . . . ?
C9 P1 C3 C4 -148.4(3) . . . . ?
N1 P1 C3 C8 -90.7(3) . . . . ?
C15 P1 C3 C8 152.0(3) . . . . ?
C9 P1 C3 C8 38.6(3) . . . . ?
C8 C3 C4 C5 0.4(5) . . . . ?
P1 C3 C4 C5 -172.7(3) . . . . ?
C3 C4 C5 C6 -0.3(6) . . . . ?
C4 C5 C6 C7 0.1(6) . . . . ?
C5 C6 C7 C8 0.0(6) . . . . ?
C6 C7 C8 C3 0.1(5) . . . . ?
C4 C3 C8 C7 -0.3(5) . . . . ?
P1 C3 C8 C7 172.7(3) . . . . ?
N1 P1 C9 C10 164.6(3) . . . . ?
C15 P1 C9 C10 -80.9(3) . . . . ?
C3 P1 C9 C10 32.8(3) . . . . ?
N1 P1 C9 C14 -19.5(3) . . . . ?
C15 P1 C9 C14 95.0(3) . . . . ?
C3 P1 C9 C14 -151.3(3) . . . . ?
C14 C9 C10 C11 -0.7(5) . . . . ?
P1 C9 C10 C11 175.2(3) . . . . ?
C9 C10 C11 C12 0.0(6) . . . . ?
C10 C11 C12 C13 0.6(6) . . . . ?
C11 C12 C13 C14 -0.4(6) . . . . ?
C12 C13 C14 C9 -0.3(6) . . . . ?
C10 C9 C14 C13 0.9(5) . . . . ?
P1 C9 C14 C13 -175.1(3) . . . . ?
N1 P1 C15 C20 2.1(3) . . . . ?
C3 P1 C15 C20 127.8(3) . . . . ?
C9 P1 C15 C20 -118.2(3) . . . . ?
N1 P1 C15 C16 -179.4(3) . . . . ?
C3 P1 C15 C16 -53.7(3) . . . . ?
C9 P1 C15 C16 60.3(3) . . . . ?
C20 C15 C16 C17 -0.3(6) . . . . ?
P1 C15 C16 C17 -178.8(3) . . . . ?
C15 C16 C17 C18 0.2(6) . . . . ?
C16 C17 C18 C19 0.1(6) . . . . ?
C17 C18 C19 C20 -0.3(6) . . . . ?
C18 C19 C20 C15 0.1(6) . . . . ?
C16 C15 C20 C19 0.1(5) . . . . ?
P1 C15 C20 C19 178.7(3) . . . . ?
B110 B111 C102 B107 -102.7(3) . . . . ?
B112 B111 C102 B107 -39.4(3) . . . . ?
B106 B111 C102 B107 -141.2(3) . . . . ?
B110 B111 C102 B103 -64.4(3) . . . . ?
B107 B111 C102 B103 38.3(3) . . . . ?
B112 B111 C102 B103 -1.2(4) . . . . ?
B106 B111 C102 B103 -102.9(3) . . . . ?
B110 B111 C102 B106 38.5(3) . . . . ?
B107 B111 C102 B106 141.2(3) . . . . ?
B112 B111 C102 B106 101.7(3) . . . . ?
B110 B111 C102 S3 148.7(3) . . . . ?
B107 B111 C102 S3 -108.6(3) . . . . ?
B112 B111 C102 S3 -148.0(3) . . . . ?
B106 B111 C102 S3 110.3(3) . . . . ?
B110 B111 C102 C101 1.2(3) . . . . ?
B107 B111 C102 C101 103.9(3) . . . . ?
B112 B111 C102 C101 64.4(3) . . . . ?
B106 B111 C102 C101 -37.3(2) . . . . ?
B112 B107 C102 B111 40.0(3) . . . . ?
B108 B107 C102 B111 102.7(3) . . . . ?
B103 B107 C102 B111 141.2(3) . . . . ?
B112 B107 C102 B103 -101.2(3) . . . . ?
B108 B107 C102 B103 -38.5(3) . . . . ?
B111 B107 C102 B103 -141.2(3) . . . . ?
B112 B107 C102 B106 1.5(4) . . . . ?
B108 B107 C102 B106 64.2(4) . . . . ?
B111 B107 C102 B106 -38.5(3) . . . . ?
B103 B107 C102 B106 102.7(3) . . . . ?
B112 B107 C102 S3 158.6(2) . . . . ?
B108 B107 C102 S3 -138.7(3) . . . . ?
B111 B107 C102 S3 118.6(3) . . . . ?
B103 B107 C102 S3 -100.2(3) . . . . ?
B112 B107 C102 C101 -64.0(3) . . . . ?
B108 B107 C102 C101 -1.3(4) . . . . ?
B111 B107 C102 C101 -104.0(3) . . . . ?
B103 B107 C102 C101 37.3(2) . . . . ?
C101 B103 C102 B111 101.2(3) . . . . ?
B108 B103 C102 B111 0.4(4) . . . . ?
B104 B103 C102 B111 63.1(3) . . . . ?
B107 B103 C102 B111 -38.1(3) . . . . ?
C101 B103 C102 B107 139.3(3) . . . . ?
B108 B103 C102 B107 38.5(2) . . . . ?
B104 B103 C102 B107 101.1(3) . . . . ?
C101 B103 C102 B106 30.9(2) . . . . ?
B108 B103 C102 B106 -69.9(3) . . . . ?
B104 B103 C102 B106 -7.2(3) . . . . ?
B107 B103 C102 B106 -108.4(3) . . . . ?
C101 B103 C102 S3 -106.8(2) . . . . ?
B108 B103 C102 S3 152.4(2) . . . . ?
B104 B103 C102 S3 -145.0(2) . . . . ?
B107 B103 C102 S3 113.9(3) . . . . ?
B108 B103 C102 C101 -100.8(3) . . . . ?
B104 B103 C102 C101 -38.2(2) . . . . ?
B107 B103 C102 C101 -139.3(3) . . . . ?
B110 B106 C102 B111 -38.4(3) . . . . ?
C101 B106 C102 B111 -139.2(3) . . . . ?
B105 B106 C102 B111 -100.9(3) . . . . ?
B110 B106 C102 B107 -0.3(4) . . . . ?
C101 B106 C102 B107 -101.0(3) . . . . ?
B105 B106 C102 B107 -62.7(4) . . . . ?
B111 B106 C102 B107 38.2(3) . . . . ?
B110 B106 C102 B103 69.8(3) . . . . ?
C101 B106 C102 B103 -31.0(2) . . . . ?
B105 B106 C102 B103 7.3(4) . . . . ?
B111 B106 C102 B103 108.2(3) . . . . ?
B110 B106 C102 S3 -157.2(3) . . . . ?
C101 B106 C102 S3 102.1(3) . . . . ?
B105 B106 C102 S3 140.4(3) . . . . ?
B111 B106 C102 S3 -118.7(3) . . . . ?
B110 B106 C102 C101 100.8(3) . . . . ?
B105 B106 C102 C101 38.3(2) . . . . ?
B111 B106 C102 C101 139.2(3) . . . . ?
S2 S3 C102 B111 -27.4(3) . . . . ?
S2 S3 C102 B107 -104.5(3) . . . . ?
S2 S3 C102 B103 -175.39(19) . . . . ?
S2 S3 C102 B106 51.3(3) . . . . ?
S2 S3 C102 C101 119.3(2) . . . . ?
P2 N2 C101 B105 12.1(5) . . . . ?
P2 N2 C101 B104 96.3(4) . . . . ?
P2 N2 C101 B106 -65.2(4) . . . . ?
P2 N2 C101 B103 167.4(2) . . . . ?
P2 N2 C101 C102 -129.8(3) . . . . ?
B110 B105 C101 N2 -144.1(3) . . . . ?
B106 B105 C101 N2 -107.1(4) . . . . ?
B109 B105 C101 N2 151.4(3) . . . . ?
B104 B105 C101 N2 115.7(4) . . . . ?
B110 B105 C101 B104 100.1(3) . . . . ?
B106 B105 C101 B104 137.2(3) . . . . ?
B109 B105 C101 B104 35.6(3) . . . . ?
B110 B105 C101 B106 -37.1(3) . . . . ?
B109 B105 C101 B106 -101.6(3) . . . . ?
B104 B105 C101 B106 -137.2(3) . . . . ?
B110 B105 C101 B103 60.1(4) . . . . ?
B106 B105 C101 B103 97.2(3) . . . . ?
B109 B105 C101 B103 -4.4(4) . . . . ?
B104 B105 C101 B103 -40.0(3) . . . . ?
B110 B105 C101 C102 0.6(3) . . . . ?
B106 B105 C101 C102 37.7(2) . . . . ?
B109 B105 C101 C102 -63.9(3) . . . . ?
B104 B105 C101 C102 -99.6(3) . . . . ?
B109 B104 C101 N2 -158.5(3) . . . . ?
B108 B104 C101 N2 137.7(3) . . . . ?
B103 B104 C101 N2 100.3(3) . . . . ?
B105 B104 C101 N2 -122.5(4) . . . . ?
B109 B104 C101 B105 -35.9(3) . . . . ?
B108 B104 C101 B105 -99.8(3) . . . . ?
B103 B104 C101 B105 -137.1(3) . . . . ?
B109 B104 C101 B106 4.3(4) . . . . ?
B108 B104 C101 B106 -59.6(3) . . . . ?
B103 B104 C101 B106 -96.9(3) . . . . ?
B105 B104 C101 B106 40.3(3) . . . . ?
B109 B104 C101 B103 101.2(3) . . . . ?
B108 B104 C101 B103 37.3(3) . . . . ?
B105 B104 C101 B103 137.1(3) . . . . ?
B109 B104 C101 C102 63.9(3) . . . . ?
B108 B104 C101 C102 0.0(3) . . . . ?
B103 B104 C101 C102 -37.3(2) . . . . ?
B105 B104 C101 C102 99.8(3) . . . . ?
C102 B106 C101 N2 -102.2(3) . . . . ?
B110 B106 C101 N2 159.3(3) . . . . ?
B105 B106 C101 N2 122.7(3) . . . . ?
B111 B106 C101 N2 -137.9(3) . . . . ?
C102 B106 C101 B105 135.1(3) . . . . ?
B110 B106 C101 B105 36.6(3) . . . . ?
B111 B106 C101 B105 99.3(3) . . . . ?
C102 B106 C101 B104 94.0(3) . . . . ?
B110 B106 C101 B104 -4.5(3) . . . . ?
B105 B106 C101 B104 -41.1(3) . . . . ?
B111 B106 C101 B104 58.2(3) . . . . ?
C102 B106 C101 B103 28.7(2) . . . . ?
B110 B106 C101 B103 -69.8(3) . . . . ?
B105 B106 C101 B103 -106.3(3) . . . . ?
B111 B106 C101 B103 -7.0(3) . . . . ?
B110 B106 C101 C102 -98.5(3) . . . . ?
B105 B106 C101 C102 -135.1(3) . . . . ?
B111 B106 C101 C102 -35.7(2) . . . . ?
C102 B103 C101 N2 105.6(3) . . . . ?
B108 B103 C101 N2 -155.5(3) . . . . ?
B104 B103 C101 N2 -119.0(3) . . . . ?
B107 B103 C101 N2 141.7(3) . . . . ?
C102 B103 C101 B105 -94.4(3) . . . . ?
B108 B103 C101 B105 4.5(4) . . . . ?
B104 B103 C101 B105 41.1(3) . . . . ?
B107 B103 C101 B105 -58.3(3) . . . . ?
C102 B103 C101 B104 -135.4(3) . . . . ?
B108 B103 C101 B104 -36.6(3) . . . . ?
B107 B103 C101 B104 -99.3(3) . . . . ?
C102 B103 C101 B106 -28.7(2) . . . . ?
B108 B103 C101 B106 70.1(3) . . . . ?
B104 B103 C101 B106 106.7(3) . . . . ?
B107 B103 C101 B106 7.3(3) . . . . ?
B108 B103 C101 C102 98.8(3) . . . . ?
B104 B103 C101 C102 135.4(3) . . . . ?
B107 B103 C101 C102 36.1(2) . . . . ?
B111 C102 C101 N2 149.8(3) . . . . ?
B107 C102 C101 N2 -141.8(3) . . . . ?
B103 C102 C101 N2 -103.0(3) . . . . ?
B106 C102 C101 N2 110.7(3) . . . . ?
S3 C102 C101 N2 -2.0(4) . . . . ?
B111 C102 C101 B105 -1.1(3) . . . . ?
B107 C102 C101 B105 67.3(3) . . . . ?
B103 C102 C101 B105 106.1(3) . . . . ?
B106 C102 C101 B105 -40.2(2) . . . . ?
S3 C102 C101 B105 -152.9(2) . . . . ?
B111 C102 C101 B104 -67.6(3) . . . . ?
B107 C102 C101 B104 0.8(3) . . . . ?
B103 C102 C101 B104 39.7(2) . . . . ?
B106 C102 C101 B104 -106.7(3) . . . . ?
S3 C102 C101 B104 140.7(2) . . . . ?
B111 C102 C101 B106 39.1(3) . . . . ?
B107 C102 C101 B106 107.5(3) . . . . ?
B103 C102 C101 B106 146.4(3) . . . . ?
S3 C102 C101 B106 -112.6(3) . . . . ?
B111 C102 C101 B103 -107.3(3) . . . . ?
B107 C102 C101 B103 -38.9(3) . . . . ?
B106 C102 C101 B103 -146.4(3) . . . . ?
S3 C102 C101 B103 101.0(3) . . . . ?
N2 P2 C103 C104 -20.3(3) . . . . ?
C109 P2 C103 C104 94.9(3) . . . . ?
C115 P2 C103 C104 -150.9(3) . . . . ?
N2 P2 C103 C108 164.4(3) . . . . ?
C109 P2 C103 C108 -80.4(3) . . . . ?
C115 P2 C103 C108 33.8(3) . . . . ?
C108 C103 C104 C105 -1.7(5) . . . . ?
P2 C103 C104 C105 -177.2(3) . . . . ?
C103 C104 C105 C106 0.2(5) . . . . ?
C104 C105 C106 C107 1.3(5) . . . . ?
C105 C106 C107 C108 -1.3(5) . . . . ?
C106 C107 C108 C103 -0.2(5) . . . . ?
C104 C103 C108 C107 1.7(5) . . . . ?
P2 C103 C108 C107 177.0(3) . . . . ?
N2 P2 C109 C110 -172.4(3) . . . . ?
C103 P2 C109 C110 67.5(3) . . . . ?
C115 P2 C109 C110 -46.7(3) . . . . ?
N2 P2 C109 C114 9.3(3) . . . . ?
C103 P2 C109 C114 -110.8(3) . . . . ?
C115 P2 C109 C114 135.0(3) . . . . ?
C114 C109 C110 C111 -1.0(5) . . . . ?
P2 C109 C110 C111 -179.3(3) . . . . ?
C109 C110 C111 C112 0.6(5) . . . . ?
C110 C111 C112 C113 0.1(5) . . . . ?
C111 C112 C113 C114 -0.5(5) . . . . ?
C112 C113 C114 C109 0.0(5) . . . . ?
C110 C109 C114 C113 0.7(5) . . . . ?
P2 C109 C114 C113 179.0(3) . . . . ?
N2 P2 C115 C116 79.5(3) . . . . ?
C103 P2 C115 C116 -152.6(3) . . . . ?
C109 P2 C115 C116 -38.7(3) . . . . ?
N2 P2 C115 C120 -93.7(3) . . . . ?
C103 P2 C115 C120 34.3(3) . . . . ?
C109 P2 C115 C120 148.1(3) . . . . ?
C120 C115 C116 C117 1.2(5) . . . . ?
P2 C115 C116 C117 -172.2(3) . . . . ?
C115 C116 C117 C118 -1.0(5) . . . . ?
C116 C117 C118 C119 0.2(5) . . . . ?
C117 C118 C119 C120 0.3(5) . . . . ?
C118 C119 C120 C115 0.0(5) . . . . ?
C116 C115 C120 C119 -0.7(5) . . . . ?
P2 C115 C120 C119 172.4(3) . . . . ?

_refine_diff_density_max         1.977
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.086



####################################################################### 
# 
# 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_L1H
_database_code_depnum_ccdc_archive 'CCDC 1512396'
_audit_update_record             
;
2016-10-27 deposited with the CCDC.
2017-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H26 B10 N P S'
_chemical_formula_weight         451.55

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2362(5)
_cell_length_b                   9.3086(6)
_cell_length_c                   15.2904(11)
_cell_angle_alpha                101.023(4)
_cell_angle_beta                 96.990(4)
_cell_angle_gamma                107.852(4)
_cell_volume                     1205.14(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3632
_cell_measurement_theta_min      1.185
_cell_measurement_theta_max      11.67

_exptl_crystal_description       Plate
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_F_000             468
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.211
_shelx_estimated_absorpt_T_min   0.930
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9297
_exptl_absorpt_correction_T_max  0.9751
_exptl_absorpt_process_details   
;
 Sheldrick, G.M. SADABS: Program for absorption correction
 using area detector data. University of Göttingen, Germany, 1996.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker X8 Kappa APEXII'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33886
_diffrn_reflns_av_unetI/netI     0.0823
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.383
_diffrn_reflns_theta_max         26.430
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             4869
_reflns_number_gt                3092
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BRUKER APEX2'
_computing_cell_refinement       'BRUKER APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXT-2014
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0815P)²+1.0551P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4869
_refine_ls_number_parameters     299
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1260
_refine_ls_R_factor_gt           0.0719
_refine_ls_wR_factor_ref         0.1873
_refine_ls_wR_factor_gt          0.1689
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.61500(12) 0.50358(14) 0.66679(9) 0.0538(4) Uani 1 1 d . . . . .
H1 H 0.5366 0.4237 0.5953 0.081 Uiso 1 1 calc R U . . .
P1 P 0.22488(9) 0.45870(10) 0.78201(6) 0.0201(2) Uani 1 1 d . . . . .
N1 N 0.3876(3) 0.5909(3) 0.79959(19) 0.0226(7) Uani 1 1 d . . . . .
B3 B 0.6482(4) 0.7969(5) 0.7952(3) 0.0254(9) Uani 1 1 d . . . . .
H3 H 0.7131 0.7619 0.8494 0.030 Uiso 1 1 calc R U . . .
B4 B 0.5154(5) 0.8970(5) 0.8178(3) 0.0268(9) Uani 1 1 d . . . . .
H4 H 0.4964 0.9355 0.8881 0.032 Uiso 1 1 calc R U . . .
B5 B 0.3616(5) 0.8267(5) 0.7203(3) 0.0302(10) Uani 1 1 d . . . . .
H5 H 0.2387 0.8172 0.7239 0.036 Uiso 1 1 calc R U . . .
B6 B 0.4106(5) 0.6888(5) 0.6433(3) 0.0310(10) Uani 1 1 d . . . . .
H6 H 0.3197 0.5824 0.5978 0.037 Uiso 1 1 calc R U . . .
B7 B 0.7348(5) 0.8563(6) 0.7033(3) 0.0447(14) Uani 1 1 d . . . . .
H7 H 0.8574 0.8668 0.6981 0.054 Uiso 1 1 calc R U . . .
B8 B 0.6893(5) 0.9899(5) 0.7840(3) 0.0352(11) Uani 1 1 d . . . . .
H8 H 0.7840 1.0890 0.8327 0.042 Uiso 1 1 calc R U . . .
B9 B 0.5130(6) 1.0106(6) 0.7372(3) 0.0428(13) Uani 1 1 d . . . . .
H9 H 0.4902 1.1233 0.7533 0.051 Uiso 1 1 calc R U . . .
B10 B 0.4442(5) 0.8776(6) 0.6264(3) 0.0419(13) Uani 1 1 d . . . . .
H10 H 0.3746 0.9006 0.5688 0.050 Uiso 1 1 calc R U . . .
B11 B 0.5834(5) 0.7862(6) 0.6071(3) 0.0474(14) Uani 1 1 d . . . . .
H11 H 0.6047 0.7492 0.5371 0.057 Uiso 1 1 calc R U . . .
B12 B 0.6468(6) 0.9840(7) 0.6676(3) 0.0530(16) Uani 1 1 d . . . . .
H12 H 0.7113 1.0805 0.6383 0.064 Uiso 1 1 calc R U . . .
C1 C 0.4459(4) 0.7086(4) 0.7606(2) 0.0230(8) Uani 1 1 d . . . . .
C2 C 0.5881(4) 0.6857(5) 0.6869(3) 0.0367(10) Uani 1 1 d . . . . .
C3 C 0.0867(4) 0.5224(4) 0.8390(2) 0.0216(8) Uani 1 1 d . . . . .
C4 C 0.1379(4) 0.6649(4) 0.9020(2) 0.0237(8) Uani 1 1 d . . . . .
H4A H 0.2414 0.7329 0.9096 0.028 Uiso 1 1 calc R U . . .
C5 C 0.0376(4) 0.7080(4) 0.9540(3) 0.0306(9) Uani 1 1 d . . . . .
H5A H 0.0724 0.8054 0.9972 0.037 Uiso 1 1 calc R U . . .
C6 C -0.1127(4) 0.6084(5) 0.9423(3) 0.0341(10) Uani 1 1 d . . . . .
H6A H -0.1809 0.6377 0.9780 0.041 Uiso 1 1 calc R U . . .
C7 C -0.1648(4) 0.4675(4) 0.8799(3) 0.0332(10) Uani 1 1 d . . . . .
H7A H -0.2686 0.4001 0.8724 0.040 Uiso 1 1 calc R U . . .
C8 C -0.0659(4) 0.4241(4) 0.8280(3) 0.0274(8) Uani 1 1 d . . . . .
H8A H -0.1020 0.3268 0.7846 0.033 Uiso 1 1 calc R U . . .
C9 C 0.1271(4) 0.3613(4) 0.6675(2) 0.0237(8) Uani 1 1 d . . . . .
C10 C 0.0103(4) 0.4037(4) 0.6245(3) 0.0307(9) Uani 1 1 d . . . . .
H10A H -0.0245 0.4802 0.6572 0.037 Uiso 1 1 calc R U . . .
C11 C -0.0548(4) 0.3339(5) 0.5339(3) 0.0401(11) Uani 1 1 d . . . . .
H11A H -0.1356 0.3615 0.5047 0.048 Uiso 1 1 calc R U . . .
C12 C -0.0039(5) 0.2263(5) 0.4866(3) 0.0465(12) Uani 1 1 d . . . . .
H12A H -0.0492 0.1795 0.4244 0.056 Uiso 1 1 calc R U . . .
C13 C 0.1127(5) 0.1840(5) 0.5278(3) 0.0396(11) Uani 1 1 d . . . . .
H13 H 0.1477 0.1090 0.4939 0.048 Uiso 1 1 calc R U . . .
C14 C 0.1784(4) 0.2506(4) 0.6183(3) 0.0302(9) Uani 1 1 d . . . . .
H14 H 0.2583 0.2211 0.6468 0.036 Uiso 1 1 calc R U . . .
C15 C 0.2567(4) 0.3137(4) 0.8369(2) 0.0202(8) Uani 1 1 d . . . . .
C16 C 0.1403(4) 0.1709(4) 0.8233(3) 0.0251(8) Uani 1 1 d . . . . .
H16 H 0.0485 0.1446 0.7793 0.030 Uiso 1 1 calc R U . . .
C17 C 0.1581(4) 0.0676(4) 0.8735(3) 0.0303(9) Uani 1 1 d . . . . .
H17 H 0.0780 -0.0298 0.8642 0.036 Uiso 1 1 calc R U . . .
C18 C 0.2918(4) 0.1042(4) 0.9376(3) 0.0280(8) Uani 1 1 d . . . . .
H18 H 0.3027 0.0327 0.9726 0.034 Uiso 1 1 calc R U . . .
C19 C 0.4095(4) 0.2454(4) 0.9505(3) 0.0273(8) Uani 1 1 d . . . . .
H19 H 0.5015 0.2706 0.9942 0.033 Uiso 1 1 calc R U . . .
C20 C 0.3934(4) 0.3490(4) 0.9002(2) 0.0214(8) Uani 1 1 d . . . . .
H20 H 0.4751 0.4448 0.9084 0.026 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
S1 C2 1.763(4) . ?
P1 N1 1.577(3) . ?
P1 C9 1.791(4) . ?
P1 C15 1.797(3) . ?
P1 C3 1.810(3) . ?
N1 C1 1.346(4) . ?
B3 C2 1.700(6) . ?
B3 C1 1.760(5) . ?
B3 B8 1.765(6) . ?
B3 B4 1.782(6) . ?
B3 B7 1.793(6) . ?
B4 C1 1.685(5) . ?
B4 B8 1.765(6) . ?
B4 B9 1.773(6) . ?
B4 B5 1.791(6) . ?
B5 C1 1.692(5) . ?
B5 B6 1.774(7) . ?
B5 B10 1.782(6) . ?
B5 B9 1.797(6) . ?
B6 C2 1.704(6) . ?
B6 C1 1.746(6) . ?
B6 B10 1.764(7) . ?
B6 B11 1.788(6) . ?
B7 C2 1.693(6) . ?
B7 B12 1.762(8) . ?
B7 B8 1.762(7) . ?
B7 B11 1.767(7) . ?
B8 B12 1.761(7) . ?
B8 B9 1.778(7) . ?
B9 B12 1.768(8) . ?
B9 B10 1.806(7) . ?
B10 B11 1.769(8) . ?
B10 B12 1.794(6) . ?
B11 C2 1.678(7) . ?
B11 B12 1.773(8) . ?
C1 C2 1.865(5) . ?
C3 C4 1.388(5) . ?
C3 C8 1.395(4) . ?
C4 C5 1.391(5) . ?
C5 C6 1.381(5) . ?
C6 C7 1.373(6) . ?
C7 C8 1.381(5) . ?
C9 C10 1.393(5) . ?
C9 C14 1.394(5) . ?
C10 C11 1.384(6) . ?
C11 C12 1.358(6) . ?
C12 C13 1.378(6) . ?
C13 C14 1.380(5) . ?
C15 C16 1.390(4) . ?
C15 C20 1.402(5) . ?
C16 C17 1.375(5) . ?
C17 C18 1.386(5) . ?
C18 C19 1.386(5) . ?
C19 C20 1.373(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 P1 C9 119.18(15) . . ?
N1 P1 C15 105.84(15) . . ?
C9 P1 C15 107.26(16) . . ?
N1 P1 C3 112.63(16) . . ?
C9 P1 C3 106.64(16) . . ?
C15 P1 C3 104.17(15) . . ?
C1 N1 P1 133.7(3) . . ?
C2 B3 C1 65.2(2) . . ?
C2 B3 B8 104.7(3) . . ?
C1 B3 B8 105.5(3) . . ?
C2 B3 B4 108.2(3) . . ?
C1 B3 B4 56.8(2) . . ?
B8 B3 B4 59.7(2) . . ?
C2 B3 B7 57.9(2) . . ?
C1 B3 B7 110.8(3) . . ?
B8 B3 B7 59.4(3) . . ?
B4 B3 B7 108.3(3) . . ?
C1 B4 B8 108.8(3) . . ?
C1 B4 B9 107.6(3) . . ?
B8 B4 B9 60.4(3) . . ?
C1 B4 B3 61.0(2) . . ?
B8 B4 B3 59.7(2) . . ?
B9 B4 B3 107.6(3) . . ?
C1 B4 B5 58.1(2) . . ?
B8 B4 B5 108.4(3) . . ?
B9 B4 B5 60.6(2) . . ?
B3 B4 B5 106.8(3) . . ?
C1 B5 B6 60.5(2) . . ?
C1 B5 B10 108.3(3) . . ?
B6 B5 B10 59.5(3) . . ?
C1 B5 B4 57.8(2) . . ?
B6 B5 B4 105.5(3) . . ?
B10 B5 B4 107.3(3) . . ?
C1 B5 B9 106.2(3) . . ?
B6 B5 B9 106.8(3) . . ?
B10 B5 B9 60.6(3) . . ?
B4 B5 B9 59.2(2) . . ?
C2 B6 C1 65.4(2) . . ?
C2 B6 B10 105.3(3) . . ?
C1 B6 B10 106.7(3) . . ?
C2 B6 B5 109.3(3) . . ?
C1 B6 B5 57.4(2) . . ?
B10 B6 B5 60.5(3) . . ?
C2 B6 B11 57.4(3) . . ?
C1 B6 B11 110.7(3) . . ?
B10 B6 B11 59.7(3) . . ?
B5 B6 B11 109.2(3) . . ?
C2 B7 B12 105.0(3) . . ?
C2 B7 B8 105.1(3) . . ?
B12 B7 B8 60.0(3) . . ?
C2 B7 B11 58.0(3) . . ?
B12 B7 B11 60.3(3) . . ?
B8 B7 B11 107.8(4) . . ?
C2 B7 B3 58.3(2) . . ?
B12 B7 B3 106.7(3) . . ?
B8 B7 B3 59.5(2) . . ?
B11 B7 B3 105.9(3) . . ?
B12 B8 B7 60.0(3) . . ?
B12 B8 B3 108.0(3) . . ?
B7 B8 B3 61.1(3) . . ?
B12 B8 B4 108.4(3) . . ?
B7 B8 B4 110.5(3) . . ?
B3 B8 B4 60.6(2) . . ?
B12 B8 B9 59.9(3) . . ?
B7 B8 B9 109.0(3) . . ?
B3 B8 B9 108.1(3) . . ?
B4 B8 B9 60.0(2) . . ?
B12 B9 B4 107.8(4) . . ?
B12 B9 B8 59.5(3) . . ?
B4 B9 B8 59.6(2) . . ?
B12 B9 B5 108.2(4) . . ?
B4 B9 B5 60.2(2) . . ?
B8 B9 B5 107.5(3) . . ?
B12 B9 B10 60.2(3) . . ?
B4 B9 B10 107.1(3) . . ?
B8 B9 B10 106.8(4) . . ?
B5 B9 B10 59.3(3) . . ?
B6 B10 B11 60.8(3) . . ?
B6 B10 B5 60.0(2) . . ?
B11 B10 B5 109.6(3) . . ?
B6 B10 B12 107.1(4) . . ?
B11 B10 B12 59.7(3) . . ?
B5 B10 B12 107.7(3) . . ?
B6 B10 B9 106.8(3) . . ?
B11 B10 B9 107.4(3) . . ?
B5 B10 B9 60.1(3) . . ?
B12 B10 B9 58.8(3) . . ?
C2 B11 B7 58.8(3) . . ?
C2 B11 B10 106.2(3) . . ?
B7 B11 B10 108.9(4) . . ?
C2 B11 B12 105.2(3) . . ?
B7 B11 B12 59.7(3) . . ?
B10 B11 B12 60.8(3) . . ?
C2 B11 B6 58.8(2) . . ?
B7 B11 B6 107.0(3) . . ?
B10 B11 B6 59.5(3) . . ?
B12 B11 B6 106.9(4) . . ?
B8 B12 B7 60.0(3) . . ?
B8 B12 B9 60.5(3) . . ?
B7 B12 B9 109.5(3) . . ?
B8 B12 B11 107.5(4) . . ?
B7 B12 B11 60.0(3) . . ?
B9 B12 B11 108.9(3) . . ?
B8 B12 B10 108.1(3) . . ?
B7 B12 B10 108.0(3) . . ?
B9 B12 B10 60.9(3) . . ?
B11 B12 B10 59.5(3) . . ?
N1 C1 B4 123.3(3) . . ?
N1 C1 B5 130.2(3) . . ?
B4 C1 B5 64.0(2) . . ?
N1 C1 B6 123.0(3) . . ?
B4 C1 B6 111.5(3) . . ?
B5 C1 B6 62.1(3) . . ?
N1 C1 B3 112.7(3) . . ?
B4 C1 B3 62.2(2) . . ?
B5 C1 B3 112.4(3) . . ?
B6 C1 B3 104.9(3) . . ?
N1 C1 C2 116.5(3) . . ?
B4 C1 C2 105.1(2) . . ?
B5 C1 C2 105.7(3) . . ?
B6 C1 C2 56.2(2) . . ?
B3 C1 C2 55.8(2) . . ?
B11 C2 B7 63.2(3) . . ?
B11 C2 B3 114.5(3) . . ?
B7 C2 B3 63.8(2) . . ?
B11 C2 B6 63.8(3) . . ?
B7 C2 B6 114.5(3) . . ?
B3 C2 B6 109.6(3) . . ?
B11 C2 S1 123.3(3) . . ?
B7 C2 S1 123.1(3) . . ?
B3 C2 S1 116.7(3) . . ?
B6 C2 S1 117.0(3) . . ?
B11 C2 C1 110.2(3) . . ?
B7 C2 C1 110.5(3) . . ?
B3 C2 C1 59.0(2) . . ?
B6 C2 C1 58.4(2) . . ?
S1 C2 C1 115.9(2) . . ?
C4 C3 C8 119.4(3) . . ?
C4 C3 P1 119.2(2) . . ?
C8 C3 P1 121.1(3) . . ?
C3 C4 C5 120.0(3) . . ?
C6 C5 C4 119.6(4) . . ?
C7 C6 C5 120.9(3) . . ?
C6 C7 C8 119.8(3) . . ?
C7 C8 C3 120.3(3) . . ?
C10 C9 C14 119.4(4) . . ?
C10 C9 P1 121.2(3) . . ?
C14 C9 P1 119.1(3) . . ?
C11 C10 C9 119.7(4) . . ?
C12 C11 C10 120.4(4) . . ?
C11 C12 C13 120.8(4) . . ?
C12 C13 C14 120.0(4) . . ?
C13 C14 C9 119.7(4) . . ?
C16 C15 C20 119.3(3) . . ?
C16 C15 P1 120.2(3) . . ?
C20 C15 P1 120.2(2) . . ?
C17 C16 C15 119.9(3) . . ?
C16 C17 C18 120.6(3) . . ?
C17 C18 C19 119.8(3) . . ?
C20 C19 C18 120.1(3) . . ?
C19 C20 C15 120.2(3) . . ?

_refine_diff_density_max         0.783
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.078

####################################################################### 
# 
# 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_I1
_database_code_depnum_ccdc_archive 'CCDC 1512394'
_audit_update_record             
;
2017-01-11 deposited with the CCDC.
2017-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H26 B10 N P'
_chemical_formula_weight         419.49

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.1751(9)
_cell_length_b                   14.4422(9)
_cell_length_c                   14.0860(13)
_cell_angle_alpha                90
_cell_angle_beta                 90.479(4)
_cell_angle_gamma                90
_cell_volume                     2273.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1976
_cell_measurement_theta_min      2.315
_cell_measurement_theta_max      23.11

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_F_000             872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.131
_shelx_estimated_absorpt_T_min   0.955
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9337
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
 Sheldrick, G.M. SADABS: Program for absorption correction
 using area detector data. University of Göttingen, Germany, 1996.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker X8 KappaAPEXII'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30186
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_av_R_equivalents  0.0754
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.020
_diffrn_reflns_theta_max         26.432
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4665
_reflns_number_gt                3385
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BRUKER APEX2'
_computing_cell_refinement       'BRUKER APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ', Cluster disorder'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0469P)²+1.9304P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4665
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_ref         0.1280
_refine_ls_wR_factor_gt          0.1124
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.40478(5) 0.17170(4) 0.78767(4) 0.01547(15) Uani 1 1 d . . . . .
N1 N 0.52463(15) 0.11838(12) 0.80873(13) 0.0184(4) Uani 1 1 d . . . . .
B3 B 0.4792(2) -0.06787(18) 0.7888(2) 0.0283(7) Uani 1 1 d . . . . .
H3 H 0.3832 -0.0674 0.8110 0.034 Uiso 1 1 calc R U . A 1
B4 B 0.5242(2) -0.02470(18) 0.6778(2) 0.0246(6) Uani 1 1 d . . . . .
H4 H 0.4589 0.0049 0.6252 0.030 Uiso 1 1 calc R U . B 1
B5 B 0.6679(2) 0.01900(17) 0.69372(18) 0.0257(6) Uani 0.5 1 d . . P C 1
H5 H 0.6993 0.0791 0.6503 0.031 Uiso 0.5 1 calc R U P C 1
C2A C 0.6679(2) 0.01900(17) 0.69372(18) 0.0257(6) Uani 0.5 1 d . . P C 2
H2A H 0.6993 0.0791 0.6503 0.031 Uiso 0.5 1 calc R U P C 2
B6 B 0.7112(2) 0.0091(2) 0.8115(2) 0.0274(6) Uani 1 1 d . . . . .
H6 H 0.7695 0.0612 0.8483 0.033 Uiso 1 1 calc R U . C 1
B7 B 0.5764(3) -0.1582(2) 0.8227(2) 0.0390(8) Uani 1 1 d . . . . .
H7 H 0.5457 -0.2179 0.8670 0.047 Uiso 1 1 calc R U . C 1
B8 B 0.5317(2) -0.14484(19) 0.7023(2) 0.0321(7) Uani 1 1 d . . . . .
H8 H 0.4711 -0.1957 0.6659 0.038 Uiso 1 1 calc R U . . .
B9 B 0.6511(2) -0.08949(18) 0.64181(19) 0.0239(6) Uani 1 1 d . . . . .
H9 H 0.6702 -0.1034 0.5652 0.029 Uiso 1 1 calc R U . C 1
B10 B 0.7670(2) -0.06835(19) 0.7249(2) 0.0244(6) Uani 1 1 d . . . . .
H10 H 0.8633 -0.0682 0.7034 0.029 Uiso 1 1 calc R U . C 1
B11 B 0.7214(3) -0.1104(2) 0.8360(2) 0.0332(7) Uani 1 1 d . . . . .
H11 H 0.7873 -0.1382 0.8892 0.040 Uiso 1 1 calc R U . C 1
B12 B 0.6833(2) -0.17227(19) 0.7316(2) 0.0242(6) Uani 1 1 d . . . . .
H12 H 0.7233 -0.2414 0.7149 0.029 Uiso 1 1 calc R U . . .
C1 C 0.56366(18) 0.03245(15) 0.78095(16) 0.0179(5) Uani 1 1 d . . . . .
C2 C 0.5956(3) -0.04768(19) 0.8668(2) 0.0327(7) Uani 0.5 1 d . . P C 1
H2 H 0.5766 -0.0333 0.9433 0.039 Uiso 0.5 1 calc R U P C 1
B5A B 0.5956(3) -0.04768(19) 0.8668(2) 0.0327(7) Uani 0.5 1 d . . P C 2
H5B H 0.5766 -0.0333 0.9433 0.039 Uiso 0.5 1 calc R U P C 2
C3 C 0.26805(18) 0.10702(14) 0.80218(15) 0.0169(5) Uani 1 1 d . . . . .
C4 C 0.20852(18) 0.06607(15) 0.72624(16) 0.0191(5) Uani 1 1 d . . . . .
H4A H 0.2346 0.0772 0.6632 0.023 Uiso 1 1 calc R U . . .
C5 C 0.11070(19) 0.00875(15) 0.74232(16) 0.0210(5) Uani 1 1 d . . . . .
H5A H 0.0696 -0.0189 0.6903 0.025 Uiso 1 1 calc R U . . .
C6 C 0.0734(2) -0.00790(15) 0.83414(17) 0.0229(5) Uani 1 1 d . . . . .
H6A H 0.0064 -0.0469 0.8450 0.027 Uiso 1 1 calc R U . . .
C7 C 0.13302(19) 0.03185(15) 0.90997(16) 0.0216(5) Uani 1 1 d . . . . .
H7A H 0.1073 0.0200 0.9729 0.026 Uiso 1 1 calc R U . . .
C8 C 0.23025(19) 0.08895(14) 0.89455(15) 0.0174(5) Uani 1 1 d . . . . .
H8A H 0.2714 0.1159 0.9469 0.021 Uiso 1 1 calc R U . . .
C9 C 0.40187(19) 0.26370(14) 0.87408(15) 0.0171(5) Uani 1 1 d . . . . .
C10 C 0.50569(19) 0.28923(15) 0.92152(15) 0.0185(5) Uani 1 1 d . . . . .
H10A H 0.5790 0.2588 0.9080 0.022 Uiso 1 1 calc R U . . .
C11 C 0.5026(2) 0.35919(15) 0.98880(16) 0.0236(5) Uani 1 1 d . . . . .
H11A H 0.5741 0.3767 1.0211 0.028 Uiso 1 1 calc R U . . .
C12 C 0.3960(2) 0.40370(15) 1.00918(16) 0.0235(5) Uani 1 1 d . . . . .
H12A H 0.3940 0.4506 1.0564 0.028 Uiso 1 1 calc R U . . .
C13 C 0.2928(2) 0.37980(16) 0.96080(17) 0.0239(5) Uani 1 1 d . . . . .
H13 H 0.2198 0.4108 0.9741 0.029 Uiso 1 1 calc R U . . .
C14 C 0.2955(2) 0.31052(15) 0.89266(16) 0.0212(5) Uani 1 1 d . . . . .
H14 H 0.2246 0.2949 0.8586 0.025 Uiso 1 1 calc R U . . .
C15 C 0.39559(19) 0.22518(14) 0.67185(15) 0.0172(5) Uani 1 1 d . . . . .
C16 C 0.50017(19) 0.23294(15) 0.61934(16) 0.0193(5) Uani 1 1 d . . . . .
H16 H 0.5735 0.2101 0.6446 0.023 Uiso 1 1 calc R U . . .
C17 C 0.4975(2) 0.27361(15) 0.53085(16) 0.0236(5) Uani 1 1 d . . . . .
H17 H 0.5689 0.2781 0.4951 0.028 Uiso 1 1 calc R U . . .
C18 C 0.3919(2) 0.30784(15) 0.49396(17) 0.0239(5) Uani 1 1 d . . . . .
H18 H 0.3904 0.3349 0.4325 0.029 Uiso 1 1 calc R U . . .
C19 C 0.2878(2) 0.30282(15) 0.54653(17) 0.0232(5) Uani 1 1 d . . . . .
H19 H 0.2154 0.3277 0.5216 0.028 Uiso 1 1 calc R U . . .
C20 C 0.28921(19) 0.26164(15) 0.63533(16) 0.0200(5) Uani 1 1 d . . . . .
H20 H 0.2178 0.2582 0.6713 0.024 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 N1 1.5711(18) . ?
P1 C9 1.802(2) . ?
P1 C3 1.804(2) . ?
P1 C15 1.807(2) . ?
N1 C1 1.373(3) . ?
B3 B5A 1.720(4) . ?
B3 C2 1.720(4) . ?
B3 C1 1.733(3) . ?
B3 B8 1.754(4) . ?
B3 B4 1.760(4) . ?
B3 B7 1.761(4) . ?
B4 C1 1.725(3) . ?
B4 C2A 1.739(4) . ?
B4 B5 1.739(4) . ?
B4 B8 1.771(4) . ?
B4 B9 1.777(4) . ?
B5 C1 1.711(3) . ?
B5 B6 1.730(4) . ?
B5 B10 1.733(4) . ?
B5 B9 1.739(4) . ?
C2A C1 1.711(3) . ?
C2A B6 1.730(4) . ?
C2A B10 1.733(4) . ?
C2A B9 1.739(4) . ?
B6 B5A 1.722(4) . ?
B6 C2 1.722(4) . ?
B6 C1 1.734(3) . ?
B6 B11 1.763(4) . ?
B6 B10 1.772(4) . ?
B7 B5A 1.726(4) . ?
B7 C2 1.726(4) . ?
B7 B11 1.770(5) . ?
B7 B12 1.771(4) . ?
B7 B8 1.775(5) . ?
B8 B9 1.779(4) . ?
B8 B12 1.785(4) . ?
B9 B10 1.765(4) . ?
B9 B12 1.775(4) . ?
B10 B11 1.758(4) . ?
B10 B12 1.772(4) . ?
B11 B5A 1.731(4) . ?
B11 C2 1.731(4) . ?
B11 B12 1.770(4) . ?
C1 B5A 1.709(3) . ?
C1 C2 1.709(3) . ?
C3 C4 1.387(3) . ?
C3 C8 1.396(3) . ?
C4 C5 1.391(3) . ?
C5 C6 1.383(3) . ?
C6 C7 1.380(3) . ?
C7 C8 1.383(3) . ?
C9 C10 1.384(3) . ?
C9 C14 1.395(3) . ?
C10 C11 1.386(3) . ?
C11 C12 1.386(3) . ?
C12 C13 1.379(3) . ?
C13 C14 1.387(3) . ?
C15 C16 1.393(3) . ?
C15 C20 1.395(3) . ?
C16 C17 1.378(3) . ?
C17 C18 1.377(3) . ?
C18 C19 1.386(3) . ?
C19 C20 1.385(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 P1 C9 104.71(10) . . ?
N1 P1 C3 116.51(10) . . ?
C9 P1 C3 106.56(10) . . ?
N1 P1 C15 114.95(10) . . ?
C9 P1 C15 107.06(10) . . ?
C3 P1 C15 106.37(10) . . ?
C1 N1 P1 131.40(16) . . ?
B5A B3 C1 59.32(15) . . ?
C2 B3 C1 59.32(15) . . ?
B5A B3 B8 107.2(2) . . ?
C2 B3 B8 107.2(2) . . ?
C1 B3 B8 107.45(18) . . ?
B5A B3 B4 106.67(19) . . ?
C2 B3 B4 106.67(19) . . ?
C1 B3 B4 59.17(14) . . ?
B8 B3 B4 60.51(16) . . ?
B5A B3 B7 59.42(18) . . ?
C2 B3 B7 59.42(18) . . ?
C1 B3 B7 107.56(19) . . ?
B8 B3 B7 60.63(18) . . ?
B4 B3 B7 108.85(19) . . ?
C1 B4 C2A 59.22(14) . . ?
C1 B4 B5 59.22(14) . . ?
C1 B4 B3 59.63(14) . . ?
C2A B4 B3 106.53(19) . . ?
B5 B4 B3 106.53(19) . . ?
C1 B4 B8 107.1(2) . . ?
C2A B4 B8 106.75(19) . . ?
B5 B4 B8 106.75(19) . . ?
B3 B4 B8 59.58(16) . . ?
C1 B4 B9 107.04(18) . . ?
C2A B4 B9 59.26(15) . . ?
B5 B4 B9 59.26(15) . . ?
B3 B4 B9 107.55(19) . . ?
B8 B4 B9 60.18(15) . . ?
C1 B5 B6 60.51(14) . . ?
C1 B5 B10 109.76(18) . . ?
B6 B5 B10 61.54(15) . . ?
C1 B5 B9 109.43(18) . . ?
B6 B5 B9 110.92(19) . . ?
B10 B5 B9 61.12(15) . . ?
C1 B5 B4 59.99(14) . . ?
B6 B5 B4 110.14(19) . . ?
B10 B5 B4 110.87(19) . . ?
B9 B5 B4 61.47(15) . . ?
C1 C2A B6 60.51(14) . . ?
C1 C2A B10 109.76(18) . . ?
B6 C2A B10 61.54(15) . . ?
C1 C2A B9 109.43(18) . . ?
B6 C2A B9 110.92(19) . . ?
B10 C2A B9 61.12(15) . . ?
C1 C2A B4 59.99(14) . . ?
B6 C2A B4 110.14(19) . . ?
B10 C2A B4 110.87(19) . . ?
B9 C2A B4 61.47(15) . . ?
C2 B6 B5 105.53(19) . . ?
B5A B6 C2A 105.53(19) . . ?
B5A B6 C1 59.26(14) . . ?
C2 B6 C1 59.26(14) . . ?
B5 B6 C1 59.20(14) . . ?
C2A B6 C1 59.20(14) . . ?
B5A B6 B11 59.54(16) . . ?
C2 B6 B11 59.54(16) . . ?
B5 B6 B11 106.6(2) . . ?
C2A B6 B11 106.6(2) . . ?
C1 B6 B11 107.4(2) . . ?
B5A B6 B10 106.3(2) . . ?
C2 B6 B10 106.3(2) . . ?
B5 B6 B10 59.31(15) . . ?
C2A B6 B10 59.31(15) . . ?
C1 B6 B10 106.95(19) . . ?
B11 B6 B10 59.65(16) . . ?
B5A B7 B3 59.10(16) . . ?
C2 B7 B3 59.10(16) . . ?
B5A B7 B11 59.33(17) . . ?
C2 B7 B11 59.33(17) . . ?
B3 B7 B11 107.6(2) . . ?
B5A B7 B12 106.5(2) . . ?
C2 B7 B12 106.5(2) . . ?
B3 B7 B12 107.9(2) . . ?
B11 B7 B12 59.96(16) . . ?
B5A B7 B8 106.0(2) . . ?
C2 B7 B8 106.0(2) . . ?
B3 B7 B8 59.49(17) . . ?
B11 B7 B8 108.0(2) . . ?
B12 B7 B8 60.44(16) . . ?
B3 B8 B4 59.91(15) . . ?
B3 B8 B7 59.88(17) . . ?
B4 B8 B7 107.8(2) . . ?
B3 B8 B9 107.73(19) . . ?
B4 B8 B9 60.08(16) . . ?
B7 B8 B9 107.5(2) . . ?
B3 B8 B12 107.6(2) . . ?
B4 B8 B12 107.82(19) . . ?
B7 B8 B12 59.69(16) . . ?
B9 B8 B12 59.76(15) . . ?
C2A B9 B10 59.29(15) . . ?
B5 B9 B10 59.29(15) . . ?
C2A B9 B12 106.65(19) . . ?
B5 B9 B12 106.65(19) . . ?
B10 B9 B12 60.05(16) . . ?
C2A B9 B4 59.27(14) . . ?
B5 B9 B4 59.27(14) . . ?
B10 B9 B4 107.62(18) . . ?
B12 B9 B4 107.96(19) . . ?
C2A B9 B8 106.40(18) . . ?
B5 B9 B8 106.40(18) . . ?
B10 B9 B8 108.0(2) . . ?
B12 B9 B8 60.28(16) . . ?
B4 B9 B8 59.73(15) . . ?
C2A B10 B11 106.72(18) . . ?
B5 B10 B11 106.72(18) . . ?
C2A B10 B9 59.59(15) . . ?
B5 B10 B9 59.59(15) . . ?
B11 B10 B9 108.3(2) . . ?
C2A B10 B12 107.06(18) . . ?
B5 B10 B12 107.06(18) . . ?
B11 B10 B12 60.17(17) . . ?
B9 B10 B12 60.26(15) . . ?
C2A B10 B6 59.15(15) . . ?
B5 B10 B6 59.15(15) . . ?
B11 B10 B6 59.94(16) . . ?
B9 B10 B6 107.77(18) . . ?
B12 B10 B6 107.99(19) . . ?
B5A B11 B10 106.5(2) . . ?
C2 B11 B10 106.5(2) . . ?
B5A B11 B6 59.04(16) . . ?
C2 B11 B6 59.04(16) . . ?
B10 B11 B6 60.42(16) . . ?
B5A B11 B12 106.4(2) . . ?
C2 B11 B12 106.4(2) . . ?
B10 B11 B12 60.29(15) . . ?
B6 B11 B12 108.5(2) . . ?
B5A B11 B7 59.06(17) . . ?
C2 B11 B7 59.06(17) . . ?
B10 B11 B7 108.2(2) . . ?
B6 B11 B7 107.7(2) . . ?
B12 B11 B7 60.05(17) . . ?
B11 B12 B7 59.99(18) . . ?
B11 B12 B10 59.53(17) . . ?
B7 B12 B10 107.54(19) . . ?
B11 B12 B9 107.34(19) . . ?
B7 B12 B9 107.77(19) . . ?
B10 B12 B9 59.69(15) . . ?
B11 B12 B8 107.58(19) . . ?
B7 B12 B8 59.87(18) . . ?
B10 B12 B8 107.48(19) . . ?
B9 B12 B8 59.95(16) . . ?
N1 C1 B5A 118.39(19) . . ?
N1 C1 C2 118.39(19) . . ?
N1 C1 C2A 121.79(18) . . ?
B5A C1 C2A 106.95(17) . . ?
N1 C1 B5 121.79(18) . . ?
C2 C1 B5 106.95(17) . . ?
N1 C1 B4 126.34(19) . . ?
B5A C1 B4 108.79(18) . . ?
C2 C1 B4 108.79(18) . . ?
C2A C1 B4 60.79(15) . . ?
B5 C1 B4 60.79(15) . . ?
N1 C1 B3 124.25(18) . . ?
B5A C1 B3 59.96(16) . . ?
C2 C1 B3 59.96(16) . . ?
C2A C1 B3 108.98(17) . . ?
B5 C1 B3 108.98(17) . . ?
B4 C1 B3 61.19(16) . . ?
N1 C1 B6 114.13(18) . . ?
B5A C1 B6 60.01(16) . . ?
C2 C1 B6 60.01(16) . . ?
C2A C1 B6 60.28(15) . . ?
B5 C1 B6 60.28(15) . . ?
B4 C1 B6 110.60(17) . . ?
B3 C1 B6 109.80(18) . . ?
C1 C2 B3 60.72(15) . . ?
C1 C2 B6 60.73(15) . . ?
B3 C2 B6 111.0(2) . . ?
C1 C2 B7 110.3(2) . . ?
B3 C2 B7 61.48(18) . . ?
B6 C2 B7 111.67(19) . . ?
C1 C2 B11 110.06(19) . . ?
B3 C2 B11 111.3(2) . . ?
B6 C2 B11 61.42(17) . . ?
B7 C2 B11 61.61(18) . . ?
C1 B5A B3 60.72(15) . . ?
C1 B5A B6 60.73(15) . . ?
B3 B5A B6 111.0(2) . . ?
C1 B5A B7 110.3(2) . . ?
B3 B5A B7 61.48(18) . . ?
B6 B5A B7 111.67(19) . . ?
C1 B5A B11 110.06(19) . . ?
B3 B5A B11 111.3(2) . . ?
B6 B5A B11 61.42(17) . . ?
B7 B5A B11 61.61(18) . . ?
C4 C3 C8 119.47(19) . . ?
C4 C3 P1 122.31(16) . . ?
C8 C3 P1 117.75(17) . . ?
C3 C4 C5 120.0(2) . . ?
C6 C5 C4 119.9(2) . . ?
C7 C6 C5 120.3(2) . . ?
C6 C7 C8 120.1(2) . . ?
C7 C8 C3 120.2(2) . . ?
C10 C9 C14 119.5(2) . . ?
C10 C9 P1 120.17(16) . . ?
C14 C9 P1 120.29(17) . . ?
C9 C10 C11 119.9(2) . . ?
C10 C11 C12 120.4(2) . . ?
C13 C12 C11 119.9(2) . . ?
C12 C13 C14 120.0(2) . . ?
C13 C14 C9 120.2(2) . . ?
C16 C15 C20 119.3(2) . . ?
C16 C15 P1 118.18(17) . . ?
C20 C15 P1 122.43(16) . . ?
C17 C16 C15 120.2(2) . . ?
C18 C17 C16 120.4(2) . . ?
C17 C18 C19 120.0(2) . . ?
C20 C19 C18 120.1(2) . . ?
C19 C20 C15 119.9(2) . . ?

_refine_diff_density_max         0.319
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.061

####################################################################### 
# 
# 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_L1L1
_database_code_depnum_ccdc_archive 'CCDC 1512397'
_audit_update_record             
;
2016-10-27 deposited with the CCDC.
2017-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H50 B20 N2 P2 S2'
_chemical_formula_weight         901.08

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3152(14)
_cell_length_b                   13.2930(14)
_cell_length_c                   16.4955(17)
_cell_angle_alpha                105.459(6)
_cell_angle_beta                 106.507(7)
_cell_angle_gamma                99.016(7)
_cell_volume                     2415.2(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1956
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      17.96

_exptl_crystal_description       Plate
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_F_000             932
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.211
_shelx_estimated_absorpt_T_min   0.902
_shelx_estimated_absorpt_T_max   0.959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9019
_exptl_absorpt_correction_T_max  0.9590
_exptl_absorpt_process_details   
;
 Sheldrick, G.M. SADABS: Program for absorption correction
 using area detector data. University of Göttingen, Germany, 1996.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker X8 Kappa APEXII'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60623
_diffrn_reflns_av_unetI/netI     0.0832
_diffrn_reflns_av_R_equivalents  0.1019
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.363
_diffrn_reflns_theta_max         25.345
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             8780
_reflns_number_gt                5881
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BRUKER APEX2'
_computing_cell_refinement       'BRUKER APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXT-2014
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0569P)²+2.1690P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8780
_refine_ls_number_parameters     595
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0566
_refine_ls_wR_factor_ref         0.1476
_refine_ls_wR_factor_gt          0.1274
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.03526(8) 0.16476(7) 1.00813(5) 0.0257(2) Uani 1 1 d . . . . .
S2 S 0.13253(7) 0.31855(7) 1.08134(5) 0.0251(2) Uani 1 1 d . . . . .
P1 P 0.09567(7) 0.15354(7) 0.76452(5) 0.0175(2) Uani 1 1 d . . . . .
P2 P 0.44287(7) 0.33595(7) 1.26935(5) 0.0208(2) Uani 1 1 d . . . . .
N1 N -0.0019(2) 0.1037(2) 0.79788(17) 0.0197(6) Uani 1 1 d . . . . .
N2 N 0.3099(2) 0.2962(2) 1.25596(17) 0.0222(6) Uani 1 1 d . . . . .
B3 B -0.0809(3) 0.2707(3) 0.8779(2) 0.0208(8) Uani 1 1 d . . . . .
H3 H 0.0023 0.3342 0.8989 0.025 Uiso 1 1 calc R U . . .
B4 B -0.1753(3) 0.2114(3) 0.7642(2) 0.0221(8) Uani 1 1 d . . . . .
H4 H -0.1587 0.2389 0.7093 0.027 Uiso 1 1 calc R U . . .
B5 B -0.2352(3) 0.0725(3) 0.7500(3) 0.0236(9) Uani 1 1 d . . . . .
H5 H -0.2593 0.0050 0.6854 0.028 Uiso 1 1 calc R U . . .
B6 B -0.1729(3) 0.0563(3) 0.8566(2) 0.0239(9) Uani 1 1 d . . . . .
H6 H -0.1495 -0.0198 0.8635 0.029 Uiso 1 1 calc R U . . .
B7 B -0.1676(3) 0.2722(3) 0.9491(3) 0.0248(9) Uani 1 1 d . . . . .
H7 H -0.1454 0.3381 1.0143 0.030 Uiso 1 1 calc R U . . .
B8 B -0.2223(3) 0.2933(3) 0.8449(3) 0.0245(9) Uani 1 1 d . . . . .
H8 H -0.2358 0.3740 0.8424 0.029 Uiso 1 1 calc R U . . .
B9 B -0.3182(3) 0.1686(3) 0.7654(3) 0.0269(9) Uani 1 1 d . . . . .
H9 H -0.3969 0.1660 0.7096 0.032 Uiso 1 1 calc R U . . .
B10 B -0.3184(3) 0.0706(4) 0.8218(3) 0.0278(9) Uani 1 1 d . . . . .
H10 H -0.3963 0.0022 0.8036 0.033 Uiso 1 1 calc R U . . .
B11 B -0.2265(3) 0.1355(3) 0.9347(3) 0.0235(9) Uani 1 1 d . . . . .
H11 H -0.2437 0.1101 0.9904 0.028 Uiso 1 1 calc R U . . .
B12 B -0.3153(3) 0.2061(3) 0.8772(3) 0.0269(9) Uani 1 1 d . . . . .
H12 H -0.3922 0.2280 0.8943 0.032 Uiso 1 1 calc R U . . .
B103 B 0.0885(3) 0.2548(3) 1.2356(2) 0.0219(8) Uani 1 1 d . . . . .
H103 H 0.0754 0.1670 1.1999 0.026 Uiso 1 1 calc R U . . .
B104 B 0.1656(3) 0.3163(3) 1.3526(2) 0.0237(9) Uani 1 1 d . . . . .
H104 H 0.1995 0.2686 1.3965 0.028 Uiso 1 1 calc R U . . .
B105 B 0.2423(3) 0.4497(3) 1.3676(2) 0.0237(9) Uani 1 1 d . . . . .
H105 H 0.3288 0.4929 1.4215 0.028 Uiso 1 1 calc R U . . .
B106 B 0.2066(3) 0.4631(3) 1.2596(2) 0.0222(8) Uani 1 1 d . . . . .
H106 H 0.2712 0.5111 1.2395 0.027 Uiso 1 1 calc R U . . .
B107 B -0.0212(3) 0.3247(3) 1.2029(3) 0.0224(8) Uani 1 1 d . . . . .
H107 H -0.1077 0.2824 1.1486 0.027 Uiso 1 1 calc R U . . .
B108 B 0.0142(3) 0.3064(3) 1.3094(2) 0.0239(9) Uani 1 1 d . . . . .
H108 H -0.0502 0.2520 1.3250 0.029 Uiso 1 1 calc R U . . .
B109 B 0.1096(3) 0.4287(3) 1.3909(3) 0.0253(9) Uani 1 1 d . . . . .
H109 H 0.1085 0.4569 1.4609 0.030 Uiso 1 1 calc R U . . .
B110 B 0.1375(3) 0.5215(3) 1.3331(3) 0.0259(9) Uani 1 1 d . . . . .
H110 H 0.1562 0.6110 1.3645 0.031 Uiso 1 1 calc R U . . .
B111 B 0.0537(3) 0.4576(3) 1.2185(3) 0.0236(9) Uani 1 1 d . . . . .
H111 H 0.0171 0.5045 1.1749 0.028 Uiso 1 1 calc R U . . .
B112 B -0.0056(3) 0.4332(3) 1.2998(3) 0.0243(9) Uani 1 1 d . . . . .
H112 H -0.0821 0.4636 1.3102 0.029 Uiso 1 1 calc R U . . .
C1 C -0.0949(3) 0.1381(3) 0.8118(2) 0.0205(7) Uani 1 1 d . . . . .
C2 C -0.0925(3) 0.1780(3) 0.9312(2) 0.0223(7) Uani 1 1 d . . . . .
C3 C 0.1875(3) 0.2865(3) 0.8319(2) 0.0179(7) Uani 1 1 d . . . . .
C4 C 0.1600(3) 0.3795(3) 0.8181(2) 0.0223(7) Uani 1 1 d . . . . .
H4A H 0.0949 0.3740 0.7681 0.027 Uiso 1 1 calc R U . . .
C5 C 0.2270(3) 0.4802(3) 0.8769(2) 0.0265(8) Uani 1 1 d . . . . .
H5A H 0.2075 0.5434 0.8670 0.032 Uiso 1 1 calc R U . . .
C6 C 0.3223(3) 0.4893(3) 0.9503(2) 0.0290(8) Uani 1 1 d . . . . .
H6A H 0.3681 0.5584 0.9907 0.035 Uiso 1 1 calc R U . . .
C7 C 0.3503(3) 0.3964(3) 0.9643(2) 0.0301(8) Uani 1 1 d . . . . .
H7A H 0.4155 0.4020 1.0143 0.036 Uiso 1 1 calc R U . . .
C8 C 0.2836(3) 0.2962(3) 0.9058(2) 0.0243(8) Uani 1 1 d . . . . .
H8A H 0.3032 0.2332 0.9158 0.029 Uiso 1 1 calc R U . . .
C9 C 0.1915(3) 0.0653(3) 0.76681(19) 0.0179(7) Uani 1 1 d . . . . .
C10 C 0.2841(3) 0.0838(3) 0.7352(2) 0.0251(8) Uani 1 1 d . . . . .
H10A H 0.2944 0.1416 0.7122 0.030 Uiso 1 1 calc R U . . .
C11 C 0.3612(3) 0.0179(3) 0.7373(2) 0.0274(8) Uani 1 1 d . . . . .
H11A H 0.4236 0.0301 0.7151 0.033 Uiso 1 1 calc R U . . .
C12 C 0.3471(3) -0.0655(3) 0.7717(2) 0.0267(8) Uani 1 1 d . . . . .
H12A H 0.4000 -0.1104 0.7736 0.032 Uiso 1 1 calc R U . . .
C13 C 0.2557(3) -0.0834(3) 0.8034(2) 0.0261(8) Uani 1 1 d . . . . .
H13 H 0.2462 -0.1407 0.8271 0.031 Uiso 1 1 calc R U . . .
C14 C 0.1777(3) -0.0184(3) 0.8008(2) 0.0228(7) Uani 1 1 d . . . . .
H14 H 0.1148 -0.0315 0.8223 0.027 Uiso 1 1 calc R U . . .
C15 C 0.0396(3) 0.1528(3) 0.6506(2) 0.0203(7) Uani 1 1 d . . . . .
C16 C 0.0961(3) 0.2211(3) 0.6160(2) 0.0258(8) Uani 1 1 d . . . . .
H16 H 0.1671 0.2734 0.6536 0.031 Uiso 1 1 calc R U . . .
C17 C 0.0489(3) 0.2129(3) 0.5267(2) 0.0319(9) Uani 1 1 d . . . . .
H17 H 0.0878 0.2596 0.5033 0.038 Uiso 1 1 calc R U . . .
C18 C -0.0548(3) 0.1370(3) 0.4715(2) 0.0315(9) Uani 1 1 d . . . . .
H18 H -0.0874 0.1324 0.4106 0.038 Uiso 1 1 calc R U . . .
C19 C -0.1104(3) 0.0681(3) 0.5053(2) 0.0284(8) Uani 1 1 d . . . . .
H19 H -0.1809 0.0154 0.4674 0.034 Uiso 1 1 calc R U . . .
C20 C -0.0636(3) 0.0756(3) 0.5941(2) 0.0236(8) Uani 1 1 d . . . . .
H20 H -0.1021 0.0278 0.6168 0.028 Uiso 1 1 calc R U . . .
C101 C 0.2290(3) 0.3421(3) 1.2795(2) 0.0218(7) Uani 1 1 d . . . . .
C102 C 0.1062(3) 0.3502(3) 1.1852(2) 0.0210(7) Uani 1 1 d . . . . .
C103 C 0.5047(3) 0.4779(3) 1.2987(2) 0.0235(8) Uani 1 1 d . . . . .
C104 C 0.4921(3) 0.5271(3) 1.2326(2) 0.0255(8) Uani 1 1 d . . . . .
H10B H 0.4592 0.4839 1.1713 0.031 Uiso 1 1 calc R U . . .
C105 C 0.5269(3) 0.6378(3) 1.2556(2) 0.0304(8) Uani 1 1 d . . . . .
H10C H 0.5170 0.6705 1.2102 0.036 Uiso 1 1 calc R U . . .
C106 C 0.5763(3) 0.7013(3) 1.3451(2) 0.0302(8) Uani 1 1 d . . . . .
H10D H 0.5997 0.7776 1.3611 0.036 Uiso 1 1 calc R U . . .
C107 C 0.5914(3) 0.6530(3) 1.4111(2) 0.0304(9) Uani 1 1 d . . . . .
H10E H 0.6259 0.6965 1.4723 0.037 Uiso 1 1 calc R U . . .
C108 C 0.5569(3) 0.5429(3) 1.3885(2) 0.0261(8) Uani 1 1 d . . . . .
H10F H 0.5686 0.5106 1.4342 0.031 Uiso 1 1 calc R U . . .
C109 C 0.5299(3) 0.2899(3) 1.3533(2) 0.0246(8) Uani 1 1 d . . . . .
C110 C 0.6525(3) 0.3222(3) 1.3845(2) 0.0321(9) Uani 1 1 d . . . . .
H11B H 0.6914 0.3722 1.3638 0.038 Uiso 1 1 calc R U . . .
C111 C 0.7164(3) 0.2810(3) 1.4455(2) 0.0392(10) Uani 1 1 d . . . . .
H11C H 0.7995 0.3031 1.4669 0.047 Uiso 1 1 calc R U . . .
C112 C 0.6599(4) 0.2075(3) 1.4754(3) 0.0438(11) Uani 1 1 d . . . . .
H11D H 0.7042 0.1800 1.5178 0.053 Uiso 1 1 calc R U . . .
C113 C 0.5391(4) 0.1743(3) 1.4434(3) 0.0422(10) Uani 1 1 d . . . . .
H113 H 0.5003 0.1231 1.4631 0.051 Uiso 1 1 calc R U . . .
C114 C 0.4746(3) 0.2154(3) 1.3826(2) 0.0331(9) Uani 1 1 d . . . . .
H114 H 0.3916 0.1924 1.3609 0.040 Uiso 1 1 calc R U . . .
C115 C 0.4648(3) 0.2680(3) 1.1673(2) 0.0209(7) Uani 1 1 d . . . . .
C116 C 0.3809(3) 0.1763(3) 1.1065(2) 0.0229(7) Uani 1 1 d . . . . .
H116 H 0.3100 0.1542 1.1165 0.028 Uiso 1 1 calc R U . . .
C117 C 0.3999(3) 0.1167(3) 1.0315(2) 0.0240(8) Uani 1 1 d . . . . .
H117 H 0.3422 0.0539 0.9901 0.029 Uiso 1 1 calc R U . . .
C118 C 0.5040(3) 0.1492(3) 1.0167(2) 0.0259(8) Uani 1 1 d . . . . .
H118 H 0.5172 0.1086 0.9652 0.031 Uiso 1 1 calc R U . . .
C119 C 0.5879(3) 0.2408(3) 1.0773(2) 0.0256(8) Uani 1 1 d . . . . .
H119 H 0.6586 0.2629 1.0671 0.031 Uiso 1 1 calc R U . . .
C120 C 0.5693(3) 0.3002(3) 1.1527(2) 0.0234(8) Uani 1 1 d . . . . .
H120 H 0.6273 0.3626 1.1944 0.028 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
S1 C2 1.785(3) . ?
S1 S2 2.0412(13) . ?
S2 C102 1.786(3) . ?
P1 N1 1.583(3) . ?
P1 C9 1.790(3) . ?
P1 C3 1.803(3) . ?
P1 C15 1.805(3) . ?
P2 N2 1.572(3) . ?
P2 C103 1.797(4) . ?
P2 C115 1.802(3) . ?
P2 C109 1.804(3) . ?
N1 C1 1.354(4) . ?
N2 C101 1.341(4) . ?
B3 C2 1.705(5) . ?
B3 C1 1.761(5) . ?
B3 B8 1.769(5) . ?
B3 B4 1.783(5) . ?
B3 B7 1.795(5) . ?
B4 C1 1.677(5) . ?
B4 B9 1.770(5) . ?
B4 B8 1.776(5) . ?
B4 B5 1.803(6) . ?
B5 C1 1.684(5) . ?
B5 B9 1.768(6) . ?
B5 B10 1.776(5) . ?
B5 B6 1.794(5) . ?
B6 C2 1.690(5) . ?
B6 C1 1.777(5) . ?
B6 B10 1.778(5) . ?
B6 B11 1.784(5) . ?
B7 C2 1.683(5) . ?
B7 B11 1.774(6) . ?
B7 B8 1.774(5) . ?
B7 B12 1.790(6) . ?
B8 B12 1.789(6) . ?
B8 B9 1.792(6) . ?
B9 B12 1.765(6) . ?
B9 B10 1.790(6) . ?
B10 B11 1.771(6) . ?
B10 B12 1.778(6) . ?
B11 C2 1.681(5) . ?
B11 B12 1.785(5) . ?
B103 C102 1.710(5) . ?
B103 C101 1.754(5) . ?
B103 B104 1.781(5) . ?
B103 B108 1.782(5) . ?
B103 B107 1.796(5) . ?
B104 C101 1.690(5) . ?
B104 B108 1.767(5) . ?
B104 B109 1.782(5) . ?
B104 B105 1.791(6) . ?
B105 C101 1.694(5) . ?
B105 B106 1.774(5) . ?
B105 B110 1.777(5) . ?
B105 B109 1.779(5) . ?
B106 C102 1.691(5) . ?
B106 B110 1.758(5) . ?
B106 C101 1.773(5) . ?
B106 B111 1.793(5) . ?
B107 C102 1.677(5) . ?
B107 B111 1.775(6) . ?
B107 B108 1.777(5) . ?
B107 B112 1.783(5) . ?
B108 B109 1.781(6) . ?
B108 B112 1.781(6) . ?
B109 B112 1.772(5) . ?
B109 B110 1.795(6) . ?
B110 B111 1.766(5) . ?
B110 B112 1.800(6) . ?
B111 C102 1.682(5) . ?
B111 B112 1.774(5) . ?
C1 C2 1.889(4) . ?
C3 C4 1.391(4) . ?
C3 C8 1.396(4) . ?
C4 C5 1.386(5) . ?
C5 C6 1.389(5) . ?
C6 C7 1.392(5) . ?
C7 C8 1.379(5) . ?
C9 C14 1.381(4) . ?
C9 C10 1.397(4) . ?
C10 C11 1.388(5) . ?
C11 C12 1.384(5) . ?
C12 C13 1.383(5) . ?
C13 C14 1.389(5) . ?
C15 C16 1.392(5) . ?
C15 C20 1.394(5) . ?
C16 C17 1.389(5) . ?
C17 C18 1.387(5) . ?
C18 C19 1.383(5) . ?
C19 C20 1.382(4) . ?
C101 C102 1.877(4) . ?
C103 C104 1.398(5) . ?
C103 C108 1.399(5) . ?
C104 C105 1.380(5) . ?
C105 C106 1.387(5) . ?
C106 C107 1.388(5) . ?
C107 C108 1.374(5) . ?
C109 C114 1.381(5) . ?
C109 C110 1.402(5) . ?
C110 C111 1.383(5) . ?
C111 C112 1.386(6) . ?
C112 C113 1.383(6) . ?
C113 C114 1.382(5) . ?
C115 C116 1.387(5) . ?
C115 C120 1.398(5) . ?
C116 C117 1.384(4) . ?
C117 C118 1.395(5) . ?
C118 C119 1.385(5) . ?
C119 C120 1.385(4) . ?

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
C2 S1 S2 105.61(12) . . ?
C102 S2 S1 106.33(12) . . ?
N1 P1 C9 104.53(15) . . ?
N1 P1 C3 117.74(14) . . ?
C9 P1 C3 105.63(15) . . ?
N1 P1 C15 113.40(14) . . ?
C9 P1 C15 107.10(14) . . ?
C3 P1 C15 107.63(15) . . ?
N2 P2 C103 118.57(15) . . ?
N2 P2 C115 107.64(15) . . ?
C103 P2 C115 107.93(15) . . ?
N2 P2 C109 109.25(15) . . ?
C103 P2 C109 107.57(16) . . ?
C115 P2 C109 105.08(15) . . ?
C1 N1 P1 130.7(2) . . ?
C101 N2 P2 135.6(2) . . ?
C2 B3 C1 66.0(2) . . ?
C2 B3 B8 104.8(3) . . ?
C1 B3 B8 105.7(3) . . ?
C2 B3 B4 108.6(3) . . ?
C1 B3 B4 56.5(2) . . ?
B8 B3 B4 60.0(2) . . ?
C2 B3 B7 57.4(2) . . ?
C1 B3 B7 111.2(3) . . ?
B8 B3 B7 59.7(2) . . ?
B4 B3 B7 108.8(3) . . ?
C1 B4 B9 106.5(3) . . ?
C1 B4 B8 109.1(3) . . ?
B9 B4 B8 60.7(2) . . ?
C1 B4 B3 61.1(2) . . ?
B9 B4 B3 107.0(3) . . ?
B8 B4 B3 59.6(2) . . ?
C1 B4 B5 57.8(2) . . ?
B9 B4 B5 59.3(2) . . ?
B8 B4 B5 107.7(3) . . ?
B3 B4 B5 106.0(3) . . ?
C1 B5 B9 106.3(3) . . ?
C1 B5 B10 109.3(3) . . ?
B9 B5 B10 60.7(2) . . ?
C1 B5 B6 61.4(2) . . ?
B9 B5 B6 107.0(3) . . ?
B10 B5 B6 59.7(2) . . ?
C1 B5 B4 57.4(2) . . ?
B9 B5 B4 59.4(2) . . ?
B10 B5 B4 107.9(3) . . ?
B6 B5 B4 105.9(3) . . ?
C2 B6 C1 66.0(2) . . ?
C2 B6 B10 104.9(3) . . ?
C1 B6 B10 105.2(3) . . ?
C2 B6 B11 57.8(2) . . ?
C1 B6 B11 111.2(3) . . ?
B10 B6 B11 59.6(2) . . ?
C2 B6 B5 108.5(3) . . ?
C1 B6 B5 56.28(19) . . ?
B10 B6 B5 59.6(2) . . ?
B11 B6 B5 108.5(3) . . ?
C2 B7 B11 58.1(2) . . ?
C2 B7 B8 105.5(3) . . ?
B11 B7 B8 108.3(3) . . ?
C2 B7 B12 104.8(3) . . ?
B11 B7 B12 60.1(2) . . ?
B8 B7 B12 60.2(2) . . ?
C2 B7 B3 58.6(2) . . ?
B11 B7 B3 106.4(3) . . ?
B8 B7 B3 59.4(2) . . ?
B12 B7 B3 106.6(3) . . ?
B3 B8 B7 60.9(2) . . ?
B3 B8 B4 60.4(2) . . ?
B7 B8 B4 110.1(3) . . ?
B3 B8 B12 107.8(3) . . ?
B7 B8 B12 60.3(2) . . ?
B4 B8 B12 107.9(3) . . ?
B3 B8 B9 106.7(3) . . ?
B7 B8 B9 107.8(3) . . ?
B4 B8 B9 59.5(2) . . ?
B12 B8 B9 59.1(2) . . ?
B12 B9 B5 109.0(3) . . ?
B12 B9 B4 109.2(3) . . ?
B5 B9 B4 61.3(2) . . ?
B12 B9 B10 60.0(2) . . ?
B5 B9 B10 59.9(2) . . ?
B4 B9 B10 108.7(3) . . ?
B12 B9 B8 60.4(2) . . ?
B5 B9 B8 108.6(3) . . ?
B4 B9 B8 59.8(2) . . ?
B10 B9 B8 107.6(3) . . ?
B11 B10 B5 109.9(3) . . ?
B11 B10 B6 60.4(2) . . ?
B5 B10 B6 60.6(2) . . ?
B11 B10 B12 60.4(2) . . ?
B5 B10 B12 108.0(3) . . ?
B6 B10 B12 107.6(3) . . ?
B11 B10 B9 107.9(3) . . ?
B5 B10 B9 59.4(2) . . ?
B6 B10 B9 106.7(3) . . ?
B12 B10 B9 59.3(2) . . ?
C2 B11 B10 105.6(3) . . ?
C2 B11 B7 58.2(2) . . ?
B10 B11 B7 108.4(3) . . ?
C2 B11 B6 58.3(2) . . ?
B10 B11 B6 60.0(2) . . ?
B7 B11 B6 106.4(3) . . ?
C2 B11 B12 105.1(3) . . ?
B10 B11 B12 60.0(2) . . ?
B7 B11 B12 60.4(2) . . ?
B6 B11 B12 107.0(3) . . ?
B9 B12 B10 60.7(2) . . ?
B9 B12 B11 108.4(3) . . ?
B10 B12 B11 59.6(2) . . ?
B9 B12 B8 60.6(2) . . ?
B10 B12 B8 108.2(3) . . ?
B11 B12 B8 107.2(3) . . ?
B9 B12 B7 108.2(3) . . ?
B10 B12 B7 107.3(3) . . ?
B11 B12 B7 59.5(2) . . ?
B8 B12 B7 59.4(2) . . ?
C102 B103 C101 65.6(2) . . ?
C102 B103 B104 108.1(3) . . ?
C101 B103 B104 57.1(2) . . ?
C102 B103 B108 103.9(3) . . ?
C101 B103 B108 105.7(3) . . ?
B104 B103 B108 59.5(2) . . ?
C102 B103 B107 57.1(2) . . ?
C101 B103 B107 111.0(3) . . ?
B104 B103 B107 108.3(3) . . ?
B108 B103 B107 59.6(2) . . ?
C101 B104 B108 109.2(3) . . ?
C101 B104 B103 60.6(2) . . ?
B108 B104 B103 60.3(2) . . ?
C101 B104 B109 107.1(3) . . ?
B108 B104 B109 60.2(2) . . ?
B103 B104 B109 107.5(3) . . ?
C101 B104 B105 58.1(2) . . ?
B108 B104 B105 107.7(3) . . ?
B103 B104 B105 106.1(3) . . ?
B109 B104 B105 59.7(2) . . ?
C101 B105 B106 61.4(2) . . ?
C101 B105 B110 109.4(3) . . ?
B106 B105 B110 59.4(2) . . ?
C101 B105 B109 107.1(3) . . ?
B106 B105 B109 106.9(3) . . ?
B110 B105 B109 60.6(2) . . ?
C101 B105 B104 57.9(2) . . ?
B106 B105 B104 106.4(3) . . ?
B110 B105 B104 108.3(3) . . ?
B109 B105 B104 59.9(2) . . ?
C102 B106 B110 105.3(3) . . ?
C102 B106 C101 65.6(2) . . ?
B110 B106 C101 106.7(3) . . ?
C102 B106 B105 108.7(3) . . ?
B110 B106 B105 60.4(2) . . ?
C101 B106 B105 57.1(2) . . ?
C102 B106 B111 57.6(2) . . ?
B110 B106 B111 59.7(2) . . ?
C101 B106 B111 111.2(3) . . ?
B105 B106 B111 108.9(3) . . ?
C102 B107 B111 58.2(2) . . ?
C102 B107 B108 105.6(3) . . ?
B111 B107 B108 107.8(3) . . ?
C102 B107 B112 104.9(3) . . ?
B111 B107 B112 59.8(2) . . ?
B108 B107 B112 60.1(2) . . ?
C102 B107 B103 58.9(2) . . ?
B111 B107 B103 106.9(3) . . ?
B108 B107 B103 59.8(2) . . ?
B112 B107 B103 107.3(3) . . ?
B104 B108 B107 109.8(3) . . ?
B104 B108 B109 60.3(2) . . ?
B107 B108 B109 108.1(3) . . ?
B104 B108 B112 108.8(3) . . ?
B107 B108 B112 60.1(2) . . ?
B109 B108 B112 59.7(2) . . ?
B104 B108 B103 60.2(2) . . ?
B107 B108 B103 60.6(2) . . ?
B109 B108 B103 107.5(3) . . ?
B112 B108 B103 108.0(3) . . ?
B112 B109 B105 108.8(3) . . ?
B112 B109 B108 60.2(2) . . ?
B105 B109 B108 107.6(3) . . ?
B112 B109 B104 108.6(3) . . ?
B105 B109 B104 60.4(2) . . ?
B108 B109 B104 59.5(2) . . ?
B112 B109 B110 60.6(2) . . ?
B105 B109 B110 59.6(2) . . ?
B108 B109 B110 107.7(3) . . ?
B104 B109 B110 107.9(3) . . ?
B106 B110 B111 61.1(2) . . ?
B106 B110 B105 60.2(2) . . ?
B111 B110 B105 109.9(3) . . ?
B106 B110 B109 106.9(3) . . ?
B111 B110 B109 107.5(3) . . ?
B105 B110 B109 59.7(2) . . ?
B106 B110 B112 107.4(3) . . ?
B111 B110 B112 59.6(2) . . ?
B105 B110 B112 107.6(3) . . ?
B109 B110 B112 59.0(2) . . ?
C102 B111 B110 105.3(3) . . ?
C102 B111 B112 105.1(3) . . ?
B110 B111 B112 61.1(2) . . ?
C102 B111 B107 58.0(2) . . ?
B110 B111 B107 108.8(3) . . ?
B112 B111 B107 60.3(2) . . ?
C102 B111 B106 58.1(2) . . ?
B110 B111 B106 59.2(2) . . ?
B112 B111 B106 107.0(3) . . ?
B107 B111 B106 105.9(3) . . ?
B109 B112 B111 108.2(3) . . ?
B109 B112 B108 60.2(2) . . ?
B111 B112 B108 107.6(3) . . ?
B109 B112 B107 108.3(3) . . ?
B111 B112 B107 59.9(2) . . ?
B108 B112 B107 59.8(2) . . ?
B109 B112 B110 60.3(2) . . ?
B111 B112 B110 59.2(2) . . ?
B108 B112 B110 107.4(3) . . ?
B107 B112 B110 107.0(3) . . ?
N1 C1 B4 131.1(3) . . ?
N1 C1 B5 123.9(3) . . ?
B4 C1 B5 64.9(2) . . ?
N1 C1 B3 122.1(3) . . ?
B4 C1 B3 62.4(2) . . ?
B5 C1 B3 112.4(3) . . ?
N1 C1 B6 112.6(3) . . ?
B4 C1 B6 112.4(3) . . ?
B5 C1 B6 62.4(2) . . ?
B3 C1 B6 103.9(2) . . ?
N1 C1 C2 115.9(2) . . ?
B4 C1 C2 105.0(2) . . ?
B5 C1 C2 104.5(2) . . ?
B3 C1 C2 55.55(18) . . ?
B6 C1 C2 54.80(18) . . ?
B11 C2 B7 63.6(2) . . ?
B11 C2 B6 63.9(2) . . ?
B7 C2 B6 115.3(3) . . ?
B11 C2 B3 115.1(3) . . ?
B7 C2 B3 64.0(2) . . ?
B6 C2 B3 110.3(3) . . ?
B11 C2 S1 121.5(2) . . ?
B7 C2 S1 127.8(2) . . ?
B6 C2 S1 110.7(2) . . ?
B3 C2 S1 120.1(2) . . ?
B11 C2 C1 110.6(2) . . ?
B7 C2 C1 110.3(2) . . ?
B6 C2 C1 59.22(19) . . ?
B3 C2 C1 58.42(18) . . ?
S1 C2 C1 113.52(19) . . ?
C4 C3 C8 119.0(3) . . ?
C4 C3 P1 122.4(2) . . ?
C8 C3 P1 118.3(3) . . ?
C5 C4 C3 120.4(3) . . ?
C4 C5 C6 120.3(3) . . ?
C5 C6 C7 119.5(3) . . ?
C8 C7 C6 120.2(3) . . ?
C7 C8 C3 120.7(3) . . ?
C14 C9 C10 119.6(3) . . ?
C14 C9 P1 121.7(2) . . ?
C10 C9 P1 118.7(3) . . ?
C11 C10 C9 120.2(3) . . ?
C12 C11 C10 119.9(3) . . ?
C13 C12 C11 119.9(3) . . ?
C12 C13 C14 120.5(3) . . ?
C9 C14 C13 119.9(3) . . ?
C16 C15 C20 119.1(3) . . ?
C16 C15 P1 123.7(3) . . ?
C20 C15 P1 117.2(2) . . ?
C17 C16 C15 120.0(3) . . ?
C18 C17 C16 120.3(3) . . ?
C19 C18 C17 119.7(3) . . ?
C20 C19 C18 120.2(3) . . ?
C19 C20 C15 120.6(3) . . ?
N2 C101 B104 125.8(3) . . ?
N2 C101 B105 131.0(3) . . ?
B104 C101 B105 63.9(2) . . ?
N2 C101 B103 113.6(3) . . ?
B104 C101 B103 62.2(2) . . ?
B105 C101 B103 111.8(3) . . ?
N2 C101 B106 121.2(3) . . ?
B104 C101 B106 111.0(3) . . ?
B105 C101 B106 61.5(2) . . ?
B103 C101 B106 104.4(2) . . ?
N2 C101 C102 115.9(2) . . ?
B104 C101 C102 104.7(2) . . ?
B105 C101 C102 104.0(2) . . ?
B103 C101 C102 56.09(18) . . ?
B106 C101 C102 55.12(18) . . ?
B107 C102 B111 63.8(2) . . ?
B107 C102 B106 115.4(3) . . ?
B111 C102 B106 64.2(2) . . ?
B107 C102 B103 64.0(2) . . ?
B111 C102 B103 115.4(3) . . ?
B106 C102 B103 110.0(2) . . ?
B107 C102 S2 128.5(2) . . ?
B111 C102 S2 120.4(2) . . ?
B106 C102 S2 109.7(2) . . ?
B103 C102 S2 121.1(2) . . ?
B107 C102 C101 110.7(2) . . ?
B111 C102 C101 111.4(2) . . ?
B106 C102 C101 59.31(19) . . ?
B103 C102 C101 58.32(19) . . ?
S2 C102 C101 112.9(2) . . ?
C104 C103 C108 118.6(3) . . ?
C104 C103 P2 120.6(3) . . ?
C108 C103 P2 120.6(3) . . ?
C105 C104 C103 120.7(3) . . ?
C104 C105 C106 119.9(3) . . ?
C105 C106 C107 119.7(4) . . ?
C108 C107 C106 120.5(3) . . ?
C107 C108 C103 120.4(3) . . ?
C114 C109 C110 119.4(3) . . ?
C114 C109 P2 119.1(3) . . ?
C110 C109 P2 121.3(3) . . ?
C111 C110 C109 119.7(4) . . ?
C110 C111 C112 120.3(4) . . ?
C113 C112 C111 119.9(4) . . ?
C114 C113 C112 120.1(4) . . ?
C109 C114 C113 120.6(4) . . ?
C116 C115 C120 119.8(3) . . ?
C116 C115 P2 118.9(2) . . ?
C120 C115 P2 121.0(2) . . ?
C117 C116 C115 120.4(3) . . ?
C116 C117 C118 119.8(3) . . ?
C119 C118 C117 119.9(3) . . ?
C120 C119 C118 120.3(3) . . ?
C119 C120 C115 119.7(3) . . ?

_refine_diff_density_max         0.708
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.074

####################################################################### 
# 
# 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_PdL1dppe
_database_code_depnum_ccdc_archive 'CCDC 1512401'
_audit_update_record             
;
2016-10-27 deposited with the CCDC.
2017-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H76 B20 Cl6 N2 P4 Pd S2'
_chemical_formula_weight         1644.60

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.0843(5)
_cell_length_b                   20.6736(7)
_cell_length_c                   29.9704(9)
_cell_angle_alpha                90
_cell_angle_beta                 91.598(2)
_cell_angle_gamma                90
_cell_volume                     8103.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1886
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      25.78

_exptl_crystal_description       Prism
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_F_000             3352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.599
_shelx_estimated_absorpt_T_min   0.796
_shelx_estimated_absorpt_T_max   0.943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8406
_exptl_absorpt_correction_T_max  0.8943
_exptl_absorpt_process_details   
;
 Sheldrick, G.M. SADABS: Program for absorption correction
 using area detector data. University of Göttingen, Germany, 1996.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker X8 Kappa APEXII'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            151268
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.557
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             20112
_reflns_number_gt                15407
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BRUKER APEX2'
_computing_cell_refinement       'BRUKER APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXT-2014
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0860P)²+37.0401P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20112
_refine_ls_number_parameters     928
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0652
_refine_ls_wR_factor_ref         0.1855
_refine_ls_wR_factor_gt          0.1687
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.83161(2) 0.05098(2) 0.19703(2) 0.01472(8) Uani 1 1 d . . . . .
S1 S 0.77177(7) -0.04707(4) 0.16528(3) 0.01443(18) Uani 1 1 d . . . . .
S2 S 0.89249(7) 0.00374(5) 0.26457(3) 0.01469(18) Uani 1 1 d . . . . .
P1 P 0.66379(8) -0.20806(5) 0.10382(4) 0.0224(2) Uani 1 1 d . . . . .
P2 P 1.01292(7) -0.09574(5) 0.36486(3) 0.01368(18) Uani 1 1 d . . . . .
P3 P 0.76760(10) 0.11085(5) 0.14042(3) 0.0237(2) Uani 1 1 d . . . . .
P4 P 0.88924(9) 0.14826(5) 0.22338(3) 0.0222(2) Uani 1 1 d . . . . .
N1 N 0.7662(3) -0.18770(17) 0.12842(12) 0.0210(7) Uani 1 1 d . . . . .
N2 N 0.9196(2) -0.10994(16) 0.33232(10) 0.0151(6) Uani 1 1 d . . . . .
B3 B 0.9377(3) -0.1445(2) 0.16347(14) 0.0159(8) Uani 1 1 d . . . . .
H3 H 0.9185 -0.1604 0.1980 0.019 Uiso 1 1 calc R U . . .
B4 B 0.9692(3) -0.2006(2) 0.12133(16) 0.0209(9) Uani 1 1 d . . . . .
H4 H 0.9737 -0.2539 0.1278 0.025 Uiso 1 1 calc R U . . .
B5 B 0.9200(3) -0.1681(2) 0.06964(16) 0.0229(10) Uani 1 1 d . . . . .
H5 H 0.8914 -0.1996 0.0416 0.027 Uiso 1 1 calc R U . . .
B6 B 0.8622(3) -0.0926(2) 0.08169(14) 0.0162(8) Uani 1 1 d . . . . .
H6 H 0.7938 -0.0743 0.0623 0.019 Uiso 1 1 calc R U . . .
B7 B 1.0042(3) -0.0717(2) 0.15440(14) 0.0155(8) Uani 1 1 d . . . . .
H7 H 1.0314 -0.0403 0.1827 0.019 Uiso 1 1 calc R U . . .
B8 B 1.0629(3) -0.1474(2) 0.14319(15) 0.0202(9) Uani 1 1 d . . . . .
H8 H 1.1292 -0.1658 0.1640 0.024 Uiso 1 1 calc R U . . .
B9 B 1.0530(3) -0.1611(3) 0.08491(16) 0.0241(10) Uani 1 1 d . . . . .
H9 H 1.1133 -0.1883 0.0668 0.029 Uiso 1 1 calc R U . . .
B10 B 0.9854(3) -0.0945(3) 0.05963(15) 0.0223(9) Uani 1 1 d . . . . .
H10 H 1.0003 -0.0780 0.0248 0.027 Uiso 1 1 calc R U . . .
B11 B 0.9571(3) -0.0387(2) 0.10306(14) 0.0179(8) Uani 1 1 d . . . . .
H11 H 0.9533 0.0148 0.0971 0.021 Uiso 1 1 calc R U . . .
B12 B 1.0750(3) -0.0816(2) 0.10515(15) 0.0197(9) Uani 1 1 d . . . . .
H12 H 1.1497 -0.0564 0.1004 0.024 Uiso 1 1 calc R U . . .
B103 B 0.7545(3) -0.1092(2) 0.28155(13) 0.0141(8) Uani 1 1 d . . . . .
H103 H 0.7910 -0.1380 0.2546 0.017 Uiso 1 1 calc R U . . .
B104 B 0.7211(3) -0.1445(2) 0.33385(14) 0.0157(8) Uani 1 1 d . . . . .
H104 H 0.7324 -0.1972 0.3412 0.019 Uiso 1 1 calc R U . . .
B105 B 0.7405(3) -0.0833(2) 0.37504(14) 0.0170(8) Uani 1 1 d . . . . .
H105 H 0.7657 -0.0948 0.4102 0.020 Uiso 1 1 calc R U . . .
B106 B 0.7831(3) -0.0122(2) 0.34717(13) 0.0146(8) Uani 1 1 d . . . . .
H106 H 0.8385 0.0225 0.3633 0.017 Uiso 1 1 calc R U . . .
B107 B 0.6664(3) -0.0457(2) 0.26909(14) 0.0145(8) Uani 1 1 d . . . . .
H107 H 0.6424 -0.0336 0.2339 0.017 Uiso 1 1 calc R U . . .
B108 B 0.6239(3) -0.1175(2) 0.29568(14) 0.0179(8) Uani 1 1 d . . . . .
H108 H 0.5716 -0.1527 0.2781 0.022 Uiso 1 1 calc R U . . .
B109 B 0.6151(3) -0.1006(2) 0.35399(14) 0.0186(8) Uani 1 1 d . . . . .
H109 H 0.5566 -0.1242 0.3752 0.022 Uiso 1 1 calc R U . . .
B110 B 0.6534(3) -0.0189(2) 0.36264(14) 0.0188(9) Uani 1 1 d . . . . .
H110 H 0.6207 0.0114 0.3897 0.023 Uiso 1 1 calc R U . . .
B111 B 0.6840(3) 0.0152(2) 0.31004(14) 0.0163(8) Uani 1 1 d . . . . .
H111 H 0.6718 0.0678 0.3025 0.020 Uiso 1 1 calc R U . . .
B112 B 0.5812(3) -0.0402(2) 0.31377(14) 0.0180(8) Uani 1 1 d . . . . .
H112 H 0.4999 -0.0243 0.3084 0.022 Uiso 1 1 calc R U . . .
C1 C 0.8556(3) -0.15925(19) 0.11762(13) 0.0168(7) Uani 1 1 d . . . . .
C2 C 0.8788(3) -0.07877(17) 0.13789(12) 0.0124(7) Uani 1 1 d . . . . .
C3 C 0.5541(3) -0.1623(2) 0.12146(15) 0.0219(8) Uani 1 1 d . . . . .
C4 C 0.5576(3) -0.1348(2) 0.16374(14) 0.0209(8) Uani 1 1 d . . . . .
H4A H 0.6179 -0.1380 0.1820 0.025 Uiso 1 1 calc R U . . .
C5 C 0.4727(3) -0.1024(2) 0.17934(15) 0.0261(9) Uani 1 1 d . . . . .
H5A H 0.4754 -0.0828 0.2080 0.031 Uiso 1 1 calc R U . . .
C6 C 0.3840(3) -0.0988(2) 0.15305(16) 0.0292(10) Uani 1 1 d . . . . .
H6A H 0.3258 -0.0771 0.1640 0.035 Uiso 1 1 calc R U . . .
C7 C 0.3796(3) -0.1265(3) 0.11120(17) 0.0326(10) Uani 1 1 d . . . . .
H7A H 0.3186 -0.1240 0.0934 0.039 Uiso 1 1 calc R U . . .
C8 C 0.4646(3) -0.1581(3) 0.09520(16) 0.0315(10) Uani 1 1 d . . . . .
H8A H 0.4619 -0.1769 0.0663 0.038 Uiso 1 1 calc R U . . .
C9 C 0.6568(3) -0.2070(3) 0.04213(17) 0.0364(12) Uani 1 1 d . . . . .
C10 C 0.6303(4) -0.1509(3) 0.01952(18) 0.0438(14) Uani 1 1 d . . . . .
H10A H 0.6151 -0.1128 0.0359 0.053 Uiso 1 1 calc R U . . .
C11 C 0.6257(5) -0.1495(4) -0.0271(2) 0.0593(18) Uani 1 1 d . . . . .
H11A H 0.6064 -0.1108 -0.0421 0.071 Uiso 1 1 calc R U . . .
C12 C 0.6482(5) -0.2025(4) -0.0509(2) 0.0591(18) Uani 1 1 d . . . . .
H12A H 0.6430 -0.2008 -0.0826 0.071 Uiso 1 1 calc R U . . .
C13 C 0.6781(4) -0.2583(3) -0.03066(18) 0.0437(14) Uani 1 1 d . . . . .
H13 H 0.6968 -0.2947 -0.0479 0.052 Uiso 1 1 calc R U . . .
C14 C 0.6812(4) -0.2616(3) 0.01763(19) 0.0409(12) Uani 1 1 d . . . . .
H14 H 0.6996 -0.3008 0.0324 0.049 Uiso 1 1 calc R U . . .
C15 C 0.6353(4) -0.2896(2) 0.11837(19) 0.0326(11) Uani 1 1 d . . . . .
C16 C 0.5425(4) -0.3109(3) 0.1315(2) 0.0440(13) Uani 1 1 d . . . . .
H16 H 0.4881 -0.2807 0.1333 0.053 Uiso 1 1 calc R U . . .
C17 C 0.5241(5) -0.3746(3) 0.1422(3) 0.061(2) Uani 1 1 d . . . . .
H17 H 0.4608 -0.3867 0.1545 0.073 Uiso 1 1 calc R U . . .
C18 C 0.5942(5) -0.4184(3) 0.1354(2) 0.0520(16) Uani 1 1 d . . . . .
H18 H 0.5785 -0.4629 0.1389 0.062 Uiso 1 1 calc R U . . .
C19 C 0.6909(5) -0.4001(3) 0.1230(2) 0.0479(14) Uani 1 1 d . . . . .
H19 H 0.7433 -0.4316 0.1203 0.057 Uiso 1 1 calc R U . . .
C20 C 0.7111(4) -0.3355(3) 0.1147(2) 0.0386(12) Uani 1 1 d . . . . .
H20 H 0.7776 -0.3228 0.1063 0.046 Uiso 1 1 calc R U . . .
C21 C 0.8198(3) -0.09078(17) 0.33153(11) 0.0128(7) Uani 1 1 d . . . . .
C22 C 0.7840(3) -0.02855(18) 0.29088(11) 0.0129(7) Uani 1 1 d . . . . .
C23 C 1.0230(3) -0.1531(2) 0.41013(13) 0.0217(8) Uani 1 1 d . . . . .
C24 C 0.9558(4) -0.2032(2) 0.41062(17) 0.0328(11) Uani 1 1 d . . . . .
H24 H 0.9050 -0.2079 0.3876 0.039 Uiso 1 1 calc R U . . .
C25 C 0.9627(4) -0.2482(3) 0.44587(18) 0.0382(12) Uani 1 1 d . . . . .
H25 H 0.9146 -0.2825 0.4474 0.046 Uiso 1 1 calc R U . . .
C26 C 1.0392(4) -0.2424(3) 0.47809(16) 0.0370(12) Uani 1 1 d . . . . .
H26 H 1.0453 -0.2742 0.5009 0.044 Uiso 1 1 calc R U . . .
C27 C 1.1051(4) -0.1931(3) 0.47809(16) 0.0369(12) Uani 1 1 d . . . . .
H27 H 1.1570 -0.1898 0.5008 0.044 Uiso 1 1 calc R U . . .
C28 C 1.0974(4) -0.1470(3) 0.44488(14) 0.0302(10) Uani 1 1 d . . . . .
H28 H 1.1425 -0.1110 0.4454 0.036 Uiso 1 1 calc R U . . .
C29 C 1.0219(3) -0.0178(2) 0.39142(12) 0.0185(8) Uani 1 1 d . . . . .
C30 C 0.9781(3) -0.0062(2) 0.43253(13) 0.0240(9) Uani 1 1 d . . . . .
H30 H 0.9516 -0.0412 0.4491 0.029 Uiso 1 1 calc R U . . .
C31 C 0.9731(4) 0.0563(3) 0.44937(15) 0.0335(11) Uani 1 1 d . . . . .
H31 H 0.9442 0.0638 0.4776 0.040 Uiso 1 1 calc R U . . .
C32 C 1.0101(4) 0.1073(3) 0.42517(18) 0.0389(12) Uani 1 1 d . . . . .
H32 H 1.0073 0.1499 0.4369 0.047 Uiso 1 1 calc R U . . .
C33 C 1.0515(4) 0.0968(2) 0.38354(18) 0.0353(11) Uani 1 1 d . . . . .
H33 H 1.0752 0.1323 0.3666 0.042 Uiso 1 1 calc R U . . .
C34 C 1.0581(3) 0.0346(2) 0.36698(15) 0.0253(9) Uani 1 1 d . . . . .
H34 H 1.0876 0.0274 0.3388 0.030 Uiso 1 1 calc R U . . .
C35 C 1.1263(3) -0.10430(19) 0.33244(12) 0.0156(7) Uani 1 1 d . . . . .
C36 C 1.2227(3) -0.1023(3) 0.35283(14) 0.0295(10) Uani 1 1 d . . . . .
H36 H 1.2293 -0.0961 0.3842 0.035 Uiso 1 1 calc R U . . .
C37 C 1.3095(3) -0.1093(3) 0.32782(16) 0.0329(11) Uani 1 1 d . . . . .
H37 H 1.3753 -0.1075 0.3420 0.039 Uiso 1 1 calc R U . . .
C38 C 1.3003(3) -0.1189(2) 0.28241(15) 0.0272(9) Uani 1 1 d . . . . .
H38 H 1.3597 -0.1245 0.2653 0.033 Uiso 1 1 calc R U . . .
C39 C 1.2042(3) -0.1203(2) 0.26165(14) 0.0263(9) Uani 1 1 d . . . . .
H39 H 1.1981 -0.1262 0.2303 0.032 Uiso 1 1 calc R U . . .
C40 C 1.1166(3) -0.1130(2) 0.28646(13) 0.0195(8) Uani 1 1 d . . . . .
H40 H 1.0509 -0.1141 0.2722 0.023 Uiso 1 1 calc R U . . .
C41 C 0.8558(4) 0.1796(2) 0.13334(14) 0.0326(11) Uani 1 1 d . . . . .
H41A H 0.9201 0.1644 0.1203 0.039 Uiso 1 1 calc R U . . .
H41B H 0.8242 0.2121 0.1129 0.039 Uiso 1 1 calc R U . . .
C42 C 0.8785(4) 0.2104(2) 0.17962(15) 0.0318(10) Uani 1 1 d . . . . .
H42A H 0.8229 0.2409 0.1868 0.038 Uiso 1 1 calc R U . . .
H42B H 0.9431 0.2352 0.1788 0.038 Uiso 1 1 calc R U . . .
C43 C 0.7331(4) 0.0802(2) 0.08527(13) 0.0246(9) Uani 1 1 d . . . . .
C44 C 0.7976(4) 0.0874(2) 0.04926(14) 0.0278(9) Uani 1 1 d . . . . .
H44 H 0.8613 0.1090 0.0531 0.033 Uiso 1 1 calc R U . . .
C45 C 0.7678(4) 0.0627(2) 0.00776(14) 0.0294(10) Uani 1 1 d . . . . .
H45 H 0.8113 0.0680 -0.0168 0.035 Uiso 1 1 calc R U . . .
C46 C 0.6760(4) 0.0309(3) 0.00176(15) 0.0328(11) Uani 1 1 d . . . . .
H46 H 0.6565 0.0140 -0.0267 0.039 Uiso 1 1 calc R U . . .
C47 C 0.6121(4) 0.0236(3) 0.03789(16) 0.0331(11) Uani 1 1 d . . . . .
H47 H 0.5485 0.0020 0.0339 0.040 Uiso 1 1 calc R U . . .
C48 C 0.6408(4) 0.0477(2) 0.07947(14) 0.0297(10) Uani 1 1 d . . . . .
H48 H 0.5974 0.0419 0.1040 0.036 Uiso 1 1 calc R U . . .
C49 C 0.6501(4) 0.1449(2) 0.16048(14) 0.0279(10) Uani 1 1 d . . . . .
C50 C 0.5969(4) 0.1140(2) 0.19470(16) 0.0306(10) Uani 1 1 d . . . . .
H50 H 0.6227 0.0745 0.2067 0.037 Uiso 1 1 calc R U . . .
C51 C 0.5080(4) 0.1398(3) 0.21128(19) 0.0439(13) Uani 1 1 d . . . . .
H51 H 0.4735 0.1181 0.2344 0.053 Uiso 1 1 calc R U . . .
C52 C 0.4699(5) 0.1968(3) 0.1941(2) 0.0529(16) Uani 1 1 d . . . . .
H52 H 0.4087 0.2146 0.2052 0.063 Uiso 1 1 calc R U . . .
C53 C 0.5216(6) 0.2284(3) 0.16047(19) 0.059(2) Uani 1 1 d . . . . .
H53 H 0.4953 0.2680 0.1489 0.071 Uiso 1 1 calc R U . . .
C54 C 0.6113(5) 0.2029(3) 0.14337(17) 0.0454(15) Uani 1 1 d . . . . .
H54 H 0.6456 0.2249 0.1203 0.054 Uiso 1 1 calc R U . . .
C55 C 1.0266(3) 0.1482(2) 0.24148(16) 0.0285(9) Uani 1 1 d . . . . .
C56 C 1.0869(3) 0.0930(2) 0.23799(15) 0.0274(9) Uani 1 1 d . . . . .
H56 H 1.0580 0.0545 0.2259 0.033 Uiso 1 1 calc R U . . .
C57 C 1.1888(4) 0.0939(3) 0.25212(18) 0.0347(11) Uani 1 1 d . . . . .
H57 H 1.2292 0.0559 0.2497 0.042 Uiso 1 1 calc R U . . .
C58 C 1.2322(4) 0.1499(3) 0.26972(18) 0.0389(12) Uani 1 1 d . . . . .
H58 H 1.3021 0.1504 0.2793 0.047 Uiso 1 1 calc R U . . .
C59 C 1.1725(4) 0.2057(3) 0.2733(2) 0.0421(13) Uani 1 1 d . . . . .
H59 H 1.2014 0.2440 0.2858 0.050 Uiso 1 1 calc R U . . .
C60 C 1.0697(4) 0.2050(2) 0.2583(2) 0.0379(12) Uani 1 1 d . . . . .
H60 H 1.0297 0.2433 0.2597 0.046 Uiso 1 1 calc R U . . .
C61 C 0.8245(3) 0.17969(18) 0.27142(12) 0.0151(7) Uani 1 1 d . . . . .
C62 C 0.8612(3) 0.1622(2) 0.31360(13) 0.0196(8) Uani 1 1 d . . . . .
H62 H 0.9209 0.1362 0.3166 0.023 Uiso 1 1 calc R U . . .
C63 C 0.8114(4) 0.1824(2) 0.35139(14) 0.0262(9) Uani 1 1 d . . . . .
H63 H 0.8367 0.1700 0.3802 0.031 Uiso 1 1 calc R U . . .
C64 C 0.7253(4) 0.2201(2) 0.34715(16) 0.0298(10) Uani 1 1 d . . . . .
H64 H 0.6921 0.2347 0.3731 0.036 Uiso 1 1 calc R U . . .
C65 C 0.6869(3) 0.2371(2) 0.30534(17) 0.0301(10) Uani 1 1 d . . . . .
H65 H 0.6270 0.2629 0.3026 0.036 Uiso 1 1 calc R U . . .
C66 C 0.7350(3) 0.2166(2) 0.26782(15) 0.0236(8) Uani 1 1 d . . . . .
H66 H 0.7074 0.2276 0.2392 0.028 Uiso 1 1 calc R U . . .
C1S C 1.1805(5) 0.0850(3) 0.11800(18) 0.0405(12) Uani 1 1 d . . . . .
H1S H 1.1338 0.0559 0.1347 0.049 Uiso 1 1 calc R U . . .
Cl1S Cl 1.30579(13) 0.05702(8) 0.12639(6) 0.0550(4) Uani 1 1 d . . . . .
Cl2S Cl 1.16894(12) 0.16404(7) 0.13960(4) 0.0453(3) Uani 1 1 d . . . . .
Cl3S Cl 1.14325(11) 0.08266(6) 0.06111(4) 0.0398(3) Uani 1 1 d . . . . .
C2S C 0.5913(4) 0.2830(3) 0.00828(17) 0.0362(11) Uani 1 1 d . . . . .
H2S H 0.5173 0.2721 0.0038 0.043 Uiso 1 1 calc R U . . .
Cl4S Cl 0.62947(16) 0.32523(8) -0.03817(5) 0.0631(5) Uani 1 1 d . . . . .
Cl5S Cl 0.65863(10) 0.21026(6) 0.01435(5) 0.0393(3) Uani 1 1 d . . . . .
Cl6S Cl 0.60384(11) 0.33034(6) 0.05690(4) 0.0387(3) 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
Pd1 P3 2.2434(11) . ?
Pd1 P4 2.2812(11) . ?
Pd1 S1 2.3636(9) . ?
Pd1 S2 2.3656(9) . ?
S1 C2 1.769(4) . ?
S2 C22 1.774(4) . ?
P1 N1 1.569(3) . ?
P1 C15 1.783(5) . ?
P1 C3 1.809(4) . ?
P1 C9 1.849(5) . ?
P2 N2 1.569(3) . ?
P2 C29 1.799(4) . ?
P2 C23 1.804(4) . ?
P2 C35 1.804(4) . ?
P3 C49 1.808(5) . ?
P3 C43 1.815(4) . ?
P3 C41 1.847(5) . ?
P4 C61 1.811(4) . ?
P4 C42 1.839(5) . ?
P4 C55 1.862(5) . ?
N1 C1 1.357(5) . ?
N2 C21 1.364(5) . ?
B3 C2 1.732(6) . ?
B3 C1 1.747(6) . ?
B3 B7 1.763(6) . ?
B3 B8 1.763(6) . ?
B3 B4 1.771(6) . ?
B3 H3 1.1200 . ?
B4 C1 1.715(6) . ?
B4 B8 1.759(6) . ?
B4 B9 1.768(7) . ?
B4 B5 1.792(7) . ?
B4 H4 1.1200 . ?
B5 C1 1.697(6) . ?
B5 B10 1.774(7) . ?
B5 B6 1.775(7) . ?
B5 B9 1.792(6) . ?
B5 H5 1.1200 . ?
B6 C2 1.716(5) . ?
B6 C1 1.753(6) . ?
B6 B10 1.760(6) . ?
B6 B11 1.775(6) . ?
B6 H6 1.1200 . ?
B7 C2 1.706(5) . ?
B7 B12 1.777(6) . ?
B7 B11 1.778(6) . ?
B7 B8 1.780(6) . ?
B7 H7 1.1200 . ?
B8 B9 1.771(7) . ?
B8 B12 1.785(7) . ?
B8 H8 1.1200 . ?
B9 B12 1.773(7) . ?
B9 B10 1.793(7) . ?
B9 H9 1.1200 . ?
B10 B11 1.787(7) . ?
B10 B12 1.794(6) . ?
B10 H10 1.1200 . ?
B11 C2 1.699(5) . ?
B11 B12 1.780(6) . ?
B11 H11 1.1200 . ?
B12 H12 1.1200 . ?
B103 C22 1.733(6) . ?
B103 C21 1.746(5) . ?
B103 B108 1.780(6) . ?
B103 B107 1.780(6) . ?
B103 B104 1.794(6) . ?
B103 H103 1.1200 . ?
B104 C21 1.707(6) . ?
B104 B108 1.776(6) . ?
B104 B109 1.776(6) . ?
B104 B105 1.782(6) . ?
B104 H104 1.1200 . ?
B105 C21 1.696(5) . ?
B105 B109 1.777(6) . ?
B105 B110 1.785(6) . ?
B105 B106 1.787(6) . ?
B105 H105 1.1200 . ?
B106 C22 1.721(5) . ?
B106 C21 1.761(6) . ?
B106 B110 1.777(6) . ?
B106 B111 1.777(6) . ?
B106 H106 1.1200 . ?
B107 C22 1.692(5) . ?
B107 B111 1.769(6) . ?
B107 B112 1.770(6) . ?
B107 B108 1.782(6) . ?
B107 H107 1.1200 . ?
B108 B112 1.783(7) . ?
B108 B109 1.789(6) . ?
B108 H108 1.1200 . ?
B109 B110 1.779(7) . ?
B109 B112 1.783(6) . ?
B109 H109 1.1200 . ?
B110 B112 1.776(6) . ?
B110 B111 1.783(6) . ?
B110 H110 1.1200 . ?
B111 C22 1.703(5) . ?
B111 B112 1.774(6) . ?
B111 H111 1.1200 . ?
B112 H112 1.1200 . ?
C1 C2 1.794(5) . ?
C3 C4 1.389(6) . ?
C3 C8 1.396(6) . ?
C4 C5 1.388(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.387(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.378(7) . ?
C6 H6A 0.9500 . ?
C7 C8 1.386(7) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C9 C10 1.383(9) . ?
C9 C14 1.390(7) . ?
C10 C11 1.397(8) . ?
C10 H10A 0.9500 . ?
C11 C12 1.344(11) . ?
C11 H11A 0.9500 . ?
C12 C13 1.356(10) . ?
C12 H12A 0.9500 . ?
C13 C14 1.448(8) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.360(7) . ?
C15 C20 1.380(7) . ?
C16 C17 1.378(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.308(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.382(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(8) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.824(5) . ?
C23 C24 1.359(7) . ?
C23 C28 1.412(6) . ?
C24 C25 1.408(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.377(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.335(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.380(6) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.394(5) . ?
C29 C34 1.398(6) . ?
C30 C31 1.388(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.376(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.391(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.383(6) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.387(5) . ?
C35 C40 1.392(5) . ?
C36 C37 1.386(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.378(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.388(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.392(6) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.547(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C48 1.389(7) . ?
C43 C44 1.397(6) . ?
C44 C45 1.390(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.377(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.395(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.384(7) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C54 1.395(6) . ?
C49 C50 1.408(7) . ?
C50 C51 1.384(7) . ?
C50 H50 0.9500 . ?
C51 C52 1.374(8) . ?
C51 H51 0.9500 . ?
C52 C53 1.392(9) . ?
C52 H52 0.9500 . ?
C53 C54 1.397(8) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C60 1.391(7) . ?
C55 C56 1.394(6) . ?
C56 C57 1.388(7) . ?
C56 H56 0.9500 . ?
C57 C58 1.387(7) . ?
C57 H57 0.9500 . ?
C58 C59 1.399(8) . ?
C58 H58 0.9500 . ?
C59 C60 1.406(7) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.388(5) . ?
C61 C66 1.399(6) . ?
C62 C63 1.387(6) . ?
C62 H62 0.9500 . ?
C63 C64 1.373(7) . ?
C63 H63 0.9500 . ?
C64 C65 1.382(7) . ?
C64 H64 0.9500 . ?
C65 C66 1.370(6) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C1S Cl1S 1.750(6) . ?
C1S Cl3S 1.761(6) . ?
C1S Cl2S 1.766(6) . ?
C1S H1S 1.0000 . ?
C2S Cl4S 1.729(6) . ?
C2S Cl5S 1.749(5) . ?
C2S Cl6S 1.760(5) . ?
C2S H2S 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P3 Pd1 P4 83.59(4) . . ?
P3 Pd1 S1 93.22(4) . . ?
P4 Pd1 S1 176.49(4) . . ?
P3 Pd1 S2 169.95(4) . . ?
P4 Pd1 S2 88.14(4) . . ?
S1 Pd1 S2 95.18(3) . . ?
C2 S1 Pd1 104.30(12) . . ?
C22 S2 Pd1 106.33(12) . . ?
N1 P1 C15 108.7(2) . . ?
N1 P1 C3 113.3(2) . . ?
C15 P1 C3 104.4(2) . . ?
N1 P1 C9 119.0(2) . . ?
C15 P1 C9 104.6(3) . . ?
C3 P1 C9 105.6(2) . . ?
N2 P2 C29 118.84(17) . . ?
N2 P2 C23 112.54(19) . . ?
C29 P2 C23 104.7(2) . . ?
N2 P2 C35 106.50(17) . . ?
C29 P2 C35 106.37(18) . . ?
C23 P2 C35 107.26(17) . . ?
C49 P3 C43 104.3(2) . . ?
C49 P3 C41 106.1(2) . . ?
C43 P3 C41 107.7(2) . . ?
C49 P3 Pd1 105.43(14) . . ?
C43 P3 Pd1 125.03(14) . . ?
C41 P3 Pd1 106.88(17) . . ?
C61 P4 C42 106.7(2) . . ?
C61 P4 C55 103.74(19) . . ?
C42 P4 C55 105.2(2) . . ?
C61 P4 Pd1 115.72(13) . . ?
C42 P4 Pd1 110.55(16) . . ?
C55 P4 Pd1 114.05(15) . . ?
C1 N1 P1 137.3(3) . . ?
C21 N2 P2 133.2(3) . . ?
C2 B3 C1 62.1(2) . . ?
C2 B3 B7 58.5(2) . . ?
C1 B3 B7 108.8(3) . . ?
C2 B3 B8 106.3(3) . . ?
C1 B3 B8 106.2(3) . . ?
B7 B3 B8 60.6(3) . . ?
C2 B3 B4 107.9(3) . . ?
C1 B3 B4 58.4(2) . . ?
B7 B3 B4 108.9(3) . . ?
B8 B3 B4 59.7(2) . . ?
C2 B3 H3 122.0 . . ?
C1 B3 H3 121.7 . . ?
B7 B3 H3 121.2 . . ?
B8 B3 H3 122.9 . . ?
B4 B3 H3 121.9 . . ?
C1 B4 B8 107.8(3) . . ?
C1 B4 B9 106.3(3) . . ?
B8 B4 B9 60.3(3) . . ?
C1 B4 B3 60.1(2) . . ?
B8 B4 B3 59.9(2) . . ?
B9 B4 B3 107.4(3) . . ?
C1 B4 B5 57.8(2) . . ?
B8 B4 B5 108.5(3) . . ?
B9 B4 B5 60.5(3) . . ?
B3 B4 B5 106.6(3) . . ?
C1 B4 H4 122.9 . . ?
B8 B4 H4 121.1 . . ?
B9 B4 H4 122.0 . . ?
B3 B4 H4 122.2 . . ?
B5 B4 H4 122.4 . . ?
C1 B5 B10 107.7(3) . . ?
C1 B5 B6 60.6(2) . . ?
B10 B5 B6 59.4(3) . . ?
C1 B5 B4 58.8(3) . . ?
B10 B5 B4 107.7(3) . . ?
B6 B5 B4 107.4(3) . . ?
C1 B5 B9 106.0(3) . . ?
B10 B5 B9 60.3(3) . . ?
B6 B5 B9 107.1(3) . . ?
B4 B5 B9 59.1(3) . . ?
C1 B5 H5 122.4 . . ?
B10 B5 H5 121.6 . . ?
B6 B5 H5 121.9 . . ?
B4 B5 H5 122.4 . . ?
B9 B5 H5 122.7 . . ?
C2 B6 C1 62.3(2) . . ?
C2 B6 B10 106.3(3) . . ?
C1 B6 B10 105.9(3) . . ?
C2 B6 B11 58.2(2) . . ?
C1 B6 B11 108.6(3) . . ?
B10 B6 B11 60.7(3) . . ?
C2 B6 B5 107.6(3) . . ?
C1 B6 B5 57.5(2) . . ?
B10 B6 B5 60.3(3) . . ?
B11 B6 B5 109.2(3) . . ?
C2 B6 H6 122.1 . . ?
C1 B6 H6 122.2 . . ?
B10 B6 H6 122.7 . . ?
B11 B6 H6 121.1 . . ?
B5 B6 H6 122.0 . . ?
C2 B7 B3 59.8(2) . . ?
C2 B7 B12 105.6(3) . . ?
B3 B7 B12 107.5(3) . . ?
C2 B7 B11 58.3(2) . . ?
B3 B7 B11 107.5(3) . . ?
B12 B7 B11 60.1(3) . . ?
C2 B7 B8 106.7(3) . . ?
B3 B7 B8 59.7(3) . . ?
B12 B7 B8 60.3(3) . . ?
B11 B7 B8 108.4(3) . . ?
C2 B7 H7 123.5 . . ?
B3 B7 H7 121.8 . . ?
B12 B7 H7 122.3 . . ?
B11 B7 H7 121.9 . . ?
B8 B7 H7 121.6 . . ?
B4 B8 B3 60.4(3) . . ?
B4 B8 B9 60.1(3) . . ?
B3 B8 B9 107.6(3) . . ?
B4 B8 B7 108.7(3) . . ?
B3 B8 B7 59.7(2) . . ?
B9 B8 B7 107.9(3) . . ?
B4 B8 B12 108.2(3) . . ?
B3 B8 B12 107.1(3) . . ?
B9 B8 B12 59.8(3) . . ?
B7 B8 B12 59.8(3) . . ?
B4 B8 H8 121.1 . . ?
B3 B8 H8 122.2 . . ?
B9 B8 H8 121.9 . . ?
B7 B8 H8 121.6 . . ?
B12 B8 H8 122.1 . . ?
B4 B9 B8 59.6(3) . . ?
B4 B9 B12 108.3(3) . . ?
B8 B9 B12 60.5(3) . . ?
B4 B9 B5 60.4(3) . . ?
B8 B9 B5 108.0(3) . . ?
B12 B9 B5 108.0(3) . . ?
B4 B9 B10 108.0(3) . . ?
B8 B9 B10 108.4(3) . . ?
B12 B9 B10 60.4(3) . . ?
B5 B9 B10 59.3(3) . . ?
B4 B9 H9 121.6 . . ?
B8 B9 H9 121.6 . . ?
B12 B9 H9 121.3 . . ?
B5 B9 H9 121.9 . . ?
B10 B9 H9 121.7 . . ?
B6 B10 B5 60.3(3) . . ?
B6 B10 B11 60.0(2) . . ?
B5 B10 B11 108.7(3) . . ?
B6 B10 B9 107.7(3) . . ?
B5 B10 B9 60.3(3) . . ?
B11 B10 B9 107.4(3) . . ?
B6 B10 B12 107.3(3) . . ?
B5 B10 B12 107.9(3) . . ?
B11 B10 B12 59.6(3) . . ?
B9 B10 B12 59.3(3) . . ?
B6 B10 H10 121.9 . . ?
B5 B10 H10 121.1 . . ?
B11 B10 H10 121.7 . . ?
B9 B10 H10 122.1 . . ?
B12 B10 H10 122.4 . . ?
C2 B11 B6 59.2(2) . . ?
C2 B11 B7 58.7(2) . . ?
B6 B11 B7 107.0(3) . . ?
C2 B11 B12 105.8(3) . . ?
B6 B11 B12 107.2(3) . . ?
B7 B11 B12 59.9(2) . . ?
C2 B11 B10 105.8(3) . . ?
B6 B11 B10 59.2(2) . . ?
B7 B11 B10 107.9(3) . . ?
B12 B11 B10 60.4(3) . . ?
C2 B11 H11 123.7 . . ?
B6 B11 H11 122.4 . . ?
B7 B11 H11 122.0 . . ?
B12 B11 H11 122.2 . . ?
B10 B11 H11 122.1 . . ?
B9 B12 B7 107.9(3) . . ?
B9 B12 B11 108.5(3) . . ?
B7 B12 B11 60.0(2) . . ?
B9 B12 B8 59.7(3) . . ?
B7 B12 B8 59.9(3) . . ?
B11 B12 B8 108.1(3) . . ?
B9 B12 B10 60.3(3) . . ?
B7 B12 B10 107.7(3) . . ?
B11 B12 B10 60.0(3) . . ?
B8 B12 B10 107.7(3) . . ?
B9 B12 H12 121.5 . . ?
B7 B12 H12 121.9 . . ?
B11 B12 H12 121.4 . . ?
B8 B12 H12 121.9 . . ?
B10 B12 H12 121.8 . . ?
C22 B103 C21 63.2(2) . . ?
C22 B103 B108 105.4(3) . . ?
C21 B103 B108 105.5(3) . . ?
C22 B103 B107 57.5(2) . . ?
C21 B103 B107 108.5(3) . . ?
B108 B103 B107 60.1(2) . . ?
C22 B103 B104 108.0(3) . . ?
C21 B103 B104 57.6(2) . . ?
B108 B103 B104 59.6(2) . . ?
B107 B103 B104 108.2(3) . . ?
C22 B103 H103 122.0 . . ?
C21 B103 H103 121.7 . . ?
B108 B103 H103 123.5 . . ?
B107 B103 H103 121.8 . . ?
B104 B103 H103 122.2 . . ?
C21 B104 B108 107.3(3) . . ?
C21 B104 B109 106.2(3) . . ?
B108 B104 B109 60.5(2) . . ?
C21 B104 B105 58.1(2) . . ?
B108 B104 B105 108.0(3) . . ?
B109 B104 B105 59.9(2) . . ?
C21 B104 B103 59.8(2) . . ?
B108 B104 B103 59.8(2) . . ?
B109 B104 B103 107.5(3) . . ?
B105 B104 B103 106.4(3) . . ?
C21 B104 H104 123.0 . . ?
B108 B104 H104 121.4 . . ?
B109 B104 H104 122.0 . . ?
B105 B104 H104 122.6 . . ?
B103 B104 H104 122.2 . . ?
C21 B105 B109 106.7(3) . . ?
C21 B105 B104 58.7(2) . . ?
B109 B105 B104 59.9(2) . . ?
C21 B105 B110 108.0(3) . . ?
B109 B105 B110 59.9(3) . . ?
B104 B105 B110 107.9(3) . . ?
C21 B105 B106 60.7(2) . . ?
B109 B105 B106 107.2(3) . . ?
B104 B105 B106 107.5(3) . . ?
B110 B105 B106 59.7(2) . . ?
C21 B105 H105 122.2 . . ?
B109 B105 H105 122.4 . . ?
B104 B105 H105 122.2 . . ?
B110 B105 H105 121.6 . . ?
B106 B105 H105 121.8 . . ?
C22 B106 C21 63.2(2) . . ?
C22 B106 B110 105.9(3) . . ?
C21 B106 B110 105.5(3) . . ?
C22 B106 B111 58.3(2) . . ?
C21 B106 B111 109.1(3) . . ?
B110 B106 B111 60.2(2) . . ?
C22 B106 B105 107.9(3) . . ?
C21 B106 B105 57.1(2) . . ?
B110 B106 B105 60.1(2) . . ?
B111 B106 B105 108.9(3) . . ?
C22 B106 H106 121.8 . . ?
C21 B106 H106 121.9 . . ?
B110 B106 H106 123.3 . . ?
B111 B106 H106 121.1 . . ?
B105 B106 H106 122.1 . . ?
C22 B107 B111 58.9(2) . . ?
C22 B107 B112 106.3(3) . . ?
B111 B107 B112 60.2(2) . . ?
C22 B107 B103 59.8(2) . . ?
B111 B107 B103 108.0(3) . . ?
B112 B107 B103 107.8(3) . . ?
C22 B107 B108 107.1(3) . . ?
B111 B107 B108 108.6(3) . . ?
B112 B107 B108 60.2(2) . . ?
B103 B107 B108 59.9(2) . . ?
C22 B107 H107 123.1 . . ?
B111 B107 H107 121.5 . . ?
B112 B107 H107 122.1 . . ?
B103 B107 H107 121.6 . . ?
B108 B107 H107 121.5 . . ?
B104 B108 B103 60.6(2) . . ?
B104 B108 B107 108.9(3) . . ?
B103 B108 B107 60.0(2) . . ?
B104 B108 B112 108.1(3) . . ?
B103 B108 B112 107.3(3) . . ?
B107 B108 B112 59.5(2) . . ?
B104 B108 B109 59.8(2) . . ?
B103 B108 B109 107.6(3) . . ?
B107 B108 B109 107.6(3) . . ?
B112 B108 B109 59.9(2) . . ?
B104 B108 H108 121.1 . . ?
B103 B108 H108 121.9 . . ?
B107 B108 H108 121.6 . . ?
B112 B108 H108 122.1 . . ?
B109 B108 H108 122.1 . . ?
B104 B109 B105 60.2(2) . . ?
B104 B109 B110 108.4(3) . . ?
B105 B109 B110 60.3(3) . . ?
B104 B109 B112 108.1(3) . . ?
B105 B109 B112 108.0(3) . . ?
B110 B109 B112 59.8(3) . . ?
B104 B109 B108 59.8(2) . . ?
B105 B109 B108 107.6(3) . . ?
B110 B109 B108 107.6(3) . . ?
B112 B109 B108 59.9(2) . . ?
B104 B109 H109 121.5 . . ?
B105 B109 H109 121.7 . . ?
B110 B109 H109 121.6 . . ?
B112 B109 H109 121.8 . . ?
B108 B109 H109 122.2 . . ?
B112 B110 B106 107.1(3) . . ?
B112 B110 B109 60.2(3) . . ?
B106 B110 B109 107.6(3) . . ?
B112 B110 B111 59.8(2) . . ?
B106 B110 B111 59.9(2) . . ?
B109 B110 B111 108.4(3) . . ?
B112 B110 B105 108.0(3) . . ?
B106 B110 B105 60.2(2) . . ?
B109 B110 B105 59.8(3) . . ?
B111 B110 B105 108.7(3) . . ?
B112 B110 H110 122.1 . . ?
B106 B110 H110 122.2 . . ?
B109 B110 H110 121.7 . . ?
B111 B110 H110 121.3 . . ?
B105 B110 H110 121.4 . . ?
C22 B111 B107 58.3(2) . . ?
C22 B111 B112 105.6(3) . . ?
B107 B111 B112 60.0(2) . . ?
C22 B111 B106 59.2(2) . . ?
B107 B111 B106 106.6(3) . . ?
B112 B111 B106 107.2(3) . . ?
C22 B111 B110 106.3(3) . . ?
B107 B111 B110 107.7(3) . . ?
B112 B111 B110 59.9(2) . . ?
B106 B111 B110 59.9(2) . . ?
C22 B111 H111 123.6 . . ?
B107 B111 H111 122.4 . . ?
B112 B111 H111 122.4 . . ?
B106 B111 H111 122.2 . . ?
B110 B111 H111 121.9 . . ?
B107 B112 B111 59.9(2) . . ?
B107 B112 B110 107.9(3) . . ?
B111 B112 B110 60.3(2) . . ?
B107 B112 B108 60.2(2) . . ?
B111 B112 B108 108.4(3) . . ?
B110 B112 B108 108.0(3) . . ?
B107 B112 B109 108.4(3) . . ?
B111 B112 B109 108.7(3) . . ?
B110 B112 B109 60.0(3) . . ?
B108 B112 B109 60.2(3) . . ?
B107 B112 H112 121.7 . . ?
B111 B112 H112 121.4 . . ?
B110 B112 H112 121.8 . . ?
B108 B112 H112 121.5 . . ?
B109 B112 H112 121.3 . . ?
N1 C1 B5 127.4(3) . . ?
N1 C1 B4 121.3(3) . . ?
B5 C1 B4 63.3(3) . . ?
N1 C1 B3 113.8(3) . . ?
B5 C1 B3 112.1(3) . . ?
B4 C1 B3 61.5(2) . . ?
N1 C1 B6 123.0(3) . . ?
B5 C1 B6 61.9(3) . . ?
B4 C1 B6 112.0(3) . . ?
B3 C1 B6 107.9(3) . . ?
N1 C1 C2 117.4(3) . . ?
B5 C1 C2 107.7(3) . . ?
B4 C1 C2 107.6(3) . . ?
B3 C1 C2 58.5(2) . . ?
B6 C1 C2 57.9(2) . . ?
B11 C2 B7 63.0(2) . . ?
B11 C2 B6 62.6(2) . . ?
B7 C2 B6 113.1(3) . . ?
B11 C2 B3 112.7(3) . . ?
B7 C2 B3 61.7(2) . . ?
B6 C2 B3 110.3(3) . . ?
B11 C2 S1 127.1(3) . . ?
B7 C2 S1 126.9(3) . . ?
B6 C2 S1 115.9(2) . . ?
B3 C2 S1 115.7(2) . . ?
B11 C2 C1 110.1(3) . . ?
B7 C2 C1 109.2(3) . . ?
B6 C2 C1 59.9(2) . . ?
B3 C2 C1 59.4(2) . . ?
S1 C2 C1 111.9(2) . . ?
C4 C3 C8 119.6(4) . . ?
C4 C3 P1 118.4(3) . . ?
C8 C3 P1 121.9(3) . . ?
C5 C4 C3 119.9(4) . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C6 C5 C4 120.0(4) . . ?
C6 C5 H5A 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C7 C6 C5 120.5(4) . . ?
C7 C6 H6A 119.8 . . ?
C5 C6 H6A 119.8 . . ?
C6 C7 C8 119.8(4) . . ?
C6 C7 H7A 120.1 . . ?
C8 C7 H7A 120.1 . . ?
C7 C8 C3 120.2(4) . . ?
C7 C8 H8A 119.9 . . ?
C3 C8 H8A 119.9 . . ?
C10 C9 C14 118.8(5) . . ?
C10 C9 P1 120.3(4) . . ?
C14 C9 P1 120.9(5) . . ?
C9 C10 C11 120.6(6) . . ?
C9 C10 H10A 119.7 . . ?
C11 C10 H10A 119.7 . . ?
C12 C11 C10 120.7(7) . . ?
C12 C11 H11A 119.6 . . ?
C10 C11 H11A 119.6 . . ?
C11 C12 C13 121.4(6) . . ?
C11 C12 H12A 119.3 . . ?
C13 C12 H12A 119.3 . . ?
C12 C13 C14 119.2(6) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C9 C14 C13 119.2(6) . . ?
C9 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C16 C15 C20 116.7(5) . . ?
C16 C15 P1 124.9(4) . . ?
C20 C15 P1 118.4(4) . . ?
C15 C16 C17 122.7(6) . . ?
C15 C16 H16 118.7 . . ?
C17 C16 H16 118.7 . . ?
C18 C17 C16 119.8(6) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 120.3(6) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C20 119.5(6) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C15 C20 C19 120.5(5) . . ?
C15 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
N2 C21 B105 128.2(3) . . ?
N2 C21 B104 122.4(3) . . ?
B105 C21 B104 63.2(2) . . ?
N2 C21 B103 113.4(3) . . ?
B105 C21 B103 112.6(3) . . ?
B104 C21 B103 62.6(2) . . ?
N2 C21 B106 122.1(3) . . ?
B105 C21 B106 62.2(2) . . ?
B104 C21 B106 112.2(3) . . ?
B103 C21 B106 107.4(3) . . ?
N2 C21 C22 116.4(3) . . ?
B105 C21 C22 107.3(3) . . ?
B104 C21 C22 107.8(3) . . ?
B103 C21 C22 58.0(2) . . ?
B106 C21 C22 57.3(2) . . ?
B107 C22 B111 62.8(2) . . ?
B107 C22 B106 112.9(3) . . ?
B111 C22 B106 62.5(2) . . ?
B107 C22 B103 62.6(2) . . ?
B111 C22 B103 113.3(3) . . ?
B106 C22 B103 109.8(3) . . ?
B107 C22 S2 129.6(3) . . ?
B111 C22 S2 125.5(3) . . ?
B106 C22 S2 112.9(2) . . ?
B103 C22 S2 117.9(2) . . ?
B107 C22 C21 108.9(3) . . ?
B111 C22 C21 109.6(3) . . ?
B106 C22 C21 59.5(2) . . ?
B103 C22 C21 58.7(2) . . ?
S2 C22 C21 111.6(2) . . ?
C24 C23 C28 119.6(4) . . ?
C24 C23 P2 118.4(3) . . ?
C28 C23 P2 122.0(4) . . ?
C23 C24 C25 118.9(5) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C26 C25 C24 119.9(5) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C27 C26 C25 121.6(5) . . ?
C27 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C26 C27 C28 119.5(5) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C27 C28 C23 120.4(5) . . ?
C27 C28 H28 119.8 . . ?
C23 C28 H28 119.8 . . ?
C30 C29 C34 118.9(4) . . ?
C30 C29 P2 121.5(3) . . ?
C34 C29 P2 118.7(3) . . ?
C31 C30 C29 120.4(4) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C32 C31 C30 120.1(4) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 120.3(5) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C34 C33 C32 119.8(5) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C29 120.5(4) . . ?
C33 C34 H34 119.8 . . ?
C29 C34 H34 119.8 . . ?
C36 C35 C40 119.8(4) . . ?
C36 C35 P2 120.7(3) . . ?
C40 C35 P2 119.5(3) . . ?
C37 C36 C35 120.5(4) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C38 C37 C36 119.9(4) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C39 120.0(4) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 C40 120.5(4) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
C39 C40 C35 119.3(4) . . ?
C39 C40 H40 120.4 . . ?
C35 C40 H40 120.4 . . ?
C42 C41 P3 108.6(3) . . ?
C42 C41 H41A 110.0 . . ?
P3 C41 H41A 110.0 . . ?
C42 C41 H41B 110.0 . . ?
P3 C41 H41B 110.0 . . ?
H41A C41 H41B 108.4 . . ?
C41 C42 P4 111.2(3) . . ?
C41 C42 H42A 109.4 . . ?
P4 C42 H42A 109.4 . . ?
C41 C42 H42B 109.4 . . ?
P4 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
C48 C43 C44 119.8(4) . . ?
C48 C43 P3 118.5(3) . . ?
C44 C43 P3 121.7(4) . . ?
C45 C44 C43 119.4(5) . . ?
C45 C44 H44 120.3 . . ?
C43 C44 H44 120.3 . . ?
C46 C45 C44 121.0(4) . . ?
C46 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C45 C46 C47 119.3(4) . . ?
C45 C46 H46 120.3 . . ?
C47 C46 H46 120.3 . . ?
C48 C47 C46 120.5(5) . . ?
C48 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
C47 C48 C43 120.0(4) . . ?
C47 C48 H48 120.0 . . ?
C43 C48 H48 120.0 . . ?
C54 C49 C50 118.4(4) . . ?
C54 C49 P3 121.1(4) . . ?
C50 C49 P3 120.5(3) . . ?
C51 C50 C49 121.6(4) . . ?
C51 C50 H50 119.2 . . ?
C49 C50 H50 119.2 . . ?
C52 C51 C50 119.7(5) . . ?
C52 C51 H51 120.1 . . ?
C50 C51 H51 120.1 . . ?
C51 C52 C53 119.7(5) . . ?
C51 C52 H52 120.2 . . ?
C53 C52 H52 120.2 . . ?
C52 C53 C54 121.3(5) . . ?
C52 C53 H53 119.4 . . ?
C54 C53 H53 119.4 . . ?
C49 C54 C53 119.3(5) . . ?
C49 C54 H54 120.3 . . ?
C53 C54 H54 120.3 . . ?
C60 C55 C56 119.6(4) . . ?
C60 C55 P4 118.9(4) . . ?
C56 C55 P4 121.5(4) . . ?
C57 C56 C55 120.5(5) . . ?
C57 C56 H56 119.7 . . ?
C55 C56 H56 119.7 . . ?
C58 C57 C56 120.4(5) . . ?
C58 C57 H57 119.8 . . ?
C56 C57 H57 119.8 . . ?
C57 C58 C59 119.6(5) . . ?
C57 C58 H58 120.2 . . ?
C59 C58 H58 120.2 . . ?
C58 C59 C60 120.0(5) . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C55 C60 C59 119.9(5) . . ?
C55 C60 H60 120.1 . . ?
C59 C60 H60 120.1 . . ?
C62 C61 C66 118.7(4) . . ?
C62 C61 P4 118.2(3) . . ?
C66 C61 P4 122.9(3) . . ?
C63 C62 C61 120.4(4) . . ?
C63 C62 H62 119.8 . . ?
C61 C62 H62 119.8 . . ?
C64 C63 C62 119.9(4) . . ?
C64 C63 H63 120.1 . . ?
C62 C63 H63 120.1 . . ?
C63 C64 C65 120.3(4) . . ?
C63 C64 H64 119.8 . . ?
C65 C64 H64 119.8 . . ?
C66 C65 C64 120.1(4) . . ?
C66 C65 H65 119.9 . . ?
C64 C65 H65 119.9 . . ?
C65 C66 C61 120.5(4) . . ?
C65 C66 H66 119.8 . . ?
C61 C66 H66 119.8 . . ?
Cl1S C1S Cl3S 111.3(3) . . ?
Cl1S C1S Cl2S 110.0(3) . . ?
Cl3S C1S Cl2S 110.8(3) . . ?
Cl1S C1S H1S 108.2 . . ?
Cl3S C1S H1S 108.2 . . ?
Cl2S C1S H1S 108.2 . . ?
Cl4S C2S Cl5S 111.3(3) . . ?
Cl4S C2S Cl6S 111.3(3) . . ?
Cl5S C2S Cl6S 110.9(3) . . ?
Cl4S C2S H2S 107.7 . . ?
Cl5S C2S H2S 107.7 . . ?
Cl6S C2S H2S 107.7 . . ?

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
C15 P1 N1 C1 130.9(4) . . . . ?
C3 P1 N1 C1 -113.5(5) . . . . ?
C9 P1 N1 C1 11.5(6) . . . . ?
C29 P2 N2 C21 -33.6(4) . . . . ?
C23 P2 N2 C21 89.2(4) . . . . ?
C35 P2 N2 C21 -153.5(4) . . . . ?
C2 B3 B4 C1 -39.0(3) . . . . ?
B7 B3 B4 C1 -100.9(3) . . . . ?
B8 B3 B4 C1 -137.8(3) . . . . ?
C2 B3 B4 B8 98.8(3) . . . . ?
C1 B3 B4 B8 137.8(3) . . . . ?
B7 B3 B4 B8 36.8(3) . . . . ?
C2 B3 B4 B9 60.2(4) . . . . ?
C1 B3 B4 B9 99.2(3) . . . . ?
B7 B3 B4 B9 -1.7(4) . . . . ?
B8 B3 B4 B9 -38.6(3) . . . . ?
C2 B3 B4 B5 -3.3(4) . . . . ?
C1 B3 B4 B5 35.7(3) . . . . ?
B7 B3 B4 B5 -65.3(4) . . . . ?
B8 B3 B4 B5 -102.1(4) . . . . ?
B8 B4 B5 C1 -99.8(3) . . . . ?
B9 B4 B5 C1 -137.6(3) . . . . ?
B3 B4 B5 C1 -36.7(3) . . . . ?
C1 B4 B5 B10 100.4(3) . . . . ?
B8 B4 B5 B10 0.6(4) . . . . ?
B9 B4 B5 B10 -37.2(3) . . . . ?
B3 B4 B5 B10 63.7(4) . . . . ?
C1 B4 B5 B6 37.7(3) . . . . ?
B8 B4 B5 B6 -62.1(4) . . . . ?
B9 B4 B5 B6 -99.9(3) . . . . ?
B3 B4 B5 B6 1.1(4) . . . . ?
C1 B4 B5 B9 137.6(3) . . . . ?
B8 B4 B5 B9 37.8(3) . . . . ?
B3 B4 B5 B9 100.9(3) . . . . ?
C1 B5 B6 C2 38.6(3) . . . . ?
B10 B5 B6 C2 -99.1(3) . . . . ?
B4 B5 B6 C2 1.6(4) . . . . ?
B9 B5 B6 C2 -60.5(4) . . . . ?
B10 B5 B6 C1 -137.7(3) . . . . ?
B4 B5 B6 C1 -37.0(3) . . . . ?
B9 B5 B6 C1 -99.1(4) . . . . ?
C1 B5 B6 B10 137.7(3) . . . . ?
B4 B5 B6 B10 100.7(3) . . . . ?
B9 B5 B6 B10 38.5(3) . . . . ?
C1 B5 B6 B11 100.3(3) . . . . ?
B10 B5 B6 B11 -37.4(3) . . . . ?
B4 B5 B6 B11 63.3(4) . . . . ?
B9 B5 B6 B11 1.1(4) . . . . ?
C1 B3 B7 C2 37.9(3) . . . . ?
B8 B3 B7 C2 136.3(3) . . . . ?
B4 B3 B7 C2 99.9(3) . . . . ?
C2 B3 B7 B12 -98.2(3) . . . . ?
C1 B3 B7 B12 -60.3(4) . . . . ?
B8 B3 B7 B12 38.1(3) . . . . ?
B4 B3 B7 B12 1.7(4) . . . . ?
C2 B3 B7 B11 -34.9(3) . . . . ?
C1 B3 B7 B11 3.0(4) . . . . ?
B8 B3 B7 B11 101.5(3) . . . . ?
B4 B3 B7 B11 65.0(4) . . . . ?
C2 B3 B7 B8 -136.3(3) . . . . ?
C1 B3 B7 B8 -98.5(3) . . . . ?
B4 B3 B7 B8 -36.5(3) . . . . ?
C1 B4 B8 B3 37.7(3) . . . . ?
B9 B4 B8 B3 136.7(3) . . . . ?
B5 B4 B8 B3 98.9(3) . . . . ?
C1 B4 B8 B9 -99.0(4) . . . . ?
B3 B4 B8 B9 -136.7(3) . . . . ?
B5 B4 B8 B9 -37.8(3) . . . . ?
C1 B4 B8 B7 1.3(4) . . . . ?
B9 B4 B8 B7 100.3(4) . . . . ?
B3 B4 B8 B7 -36.4(3) . . . . ?
B5 B4 B8 B7 62.5(4) . . . . ?
C1 B4 B8 B12 -62.0(4) . . . . ?
B9 B4 B8 B12 37.0(3) . . . . ?
B3 B4 B8 B12 -99.8(3) . . . . ?
B5 B4 B8 B12 -0.9(4) . . . . ?
C2 B3 B8 B4 -101.6(3) . . . . ?
C1 B3 B8 B4 -36.6(3) . . . . ?
B7 B3 B8 B4 -139.4(3) . . . . ?
C2 B3 B8 B9 -63.0(4) . . . . ?
C1 B3 B8 B9 2.0(4) . . . . ?
B7 B3 B8 B9 -100.8(4) . . . . ?
B4 B3 B8 B9 38.6(3) . . . . ?
C2 B3 B8 B7 37.8(3) . . . . ?
C1 B3 B8 B7 102.8(3) . . . . ?
B4 B3 B8 B7 139.4(3) . . . . ?
C2 B3 B8 B12 0.0(4) . . . . ?
C1 B3 B8 B12 65.0(4) . . . . ?
B7 B3 B8 B12 -37.8(3) . . . . ?
B4 B3 B8 B12 101.6(3) . . . . ?
C2 B7 B8 B4 -1.9(4) . . . . ?
B3 B7 B8 B4 36.7(3) . . . . ?
B12 B7 B8 B4 -100.6(3) . . . . ?
B11 B7 B8 B4 -63.3(4) . . . . ?
C2 B7 B8 B3 -38.5(3) . . . . ?
B12 B7 B8 B3 -137.3(3) . . . . ?
B11 B7 B8 B3 -100.0(3) . . . . ?
C2 B7 B8 B9 61.8(4) . . . . ?
B3 B7 B8 B9 100.3(3) . . . . ?
B12 B7 B8 B9 -37.0(3) . . . . ?
B11 B7 B8 B9 0.4(4) . . . . ?
C2 B7 B8 B12 98.8(3) . . . . ?
B3 B7 B8 B12 137.3(3) . . . . ?
B11 B7 B8 B12 37.3(3) . . . . ?
C1 B4 B9 B8 101.5(3) . . . . ?
B3 B4 B9 B8 38.4(3) . . . . ?
B5 B4 B9 B8 138.0(3) . . . . ?
C1 B4 B9 B12 64.2(4) . . . . ?
B8 B4 B9 B12 -37.3(3) . . . . ?
B3 B4 B9 B12 1.1(4) . . . . ?
B5 B4 B9 B12 100.7(4) . . . . ?
C1 B4 B9 B5 -36.5(3) . . . . ?
B8 B4 B9 B5 -138.0(3) . . . . ?
B3 B4 B9 B5 -99.6(3) . . . . ?
C1 B4 B9 B10 0.3(4) . . . . ?
B8 B4 B9 B10 -101.2(3) . . . . ?
B3 B4 B9 B10 -62.8(4) . . . . ?
B5 B4 B9 B10 36.8(3) . . . . ?
B3 B8 B9 B4 -38.7(3) . . . . ?
B7 B8 B9 B4 -101.7(3) . . . . ?
B12 B8 B9 B4 -138.6(3) . . . . ?
B4 B8 B9 B12 138.6(3) . . . . ?
B3 B8 B9 B12 99.9(3) . . . . ?
B7 B8 B9 B12 37.0(3) . . . . ?
B4 B8 B9 B5 37.7(3) . . . . ?
B3 B8 B9 B5 -1.0(5) . . . . ?
B7 B8 B9 B5 -64.0(4) . . . . ?
B12 B8 B9 B5 -100.9(4) . . . . ?
B4 B8 B9 B10 100.5(3) . . . . ?
B3 B8 B9 B10 61.8(4) . . . . ?
B7 B8 B9 B10 -1.2(4) . . . . ?
B12 B8 B9 B10 -38.1(3) . . . . ?
C1 B5 B9 B4 36.9(3) . . . . ?
B10 B5 B9 B4 138.5(3) . . . . ?
B6 B5 B9 B4 100.4(3) . . . . ?
C1 B5 B9 B8 -0.4(5) . . . . ?
B10 B5 B9 B8 101.2(4) . . . . ?
B6 B5 B9 B8 63.1(4) . . . . ?
B4 B5 B9 B8 -37.3(3) . . . . ?
C1 B5 B9 B12 -64.4(4) . . . . ?
B10 B5 B9 B12 37.2(3) . . . . ?
B6 B5 B9 B12 -0.9(4) . . . . ?
B4 B5 B9 B12 -101.3(3) . . . . ?
C1 B5 B9 B10 -101.6(3) . . . . ?
B6 B5 B9 B10 -38.1(3) . . . . ?
B4 B5 B9 B10 -138.5(3) . . . . ?
C2 B6 B10 B5 101.3(3) . . . . ?
C1 B6 B10 B5 36.2(3) . . . . ?
B11 B6 B10 B5 138.9(3) . . . . ?
C2 B6 B10 B11 -37.6(3) . . . . ?
C1 B6 B10 B11 -102.7(3) . . . . ?
B5 B6 B10 B11 -138.9(3) . . . . ?
C2 B6 B10 B9 62.7(4) . . . . ?
C1 B6 B10 B9 -2.5(4) . . . . ?
B11 B6 B10 B9 100.2(3) . . . . ?
B5 B6 B10 B9 -38.7(3) . . . . ?
C2 B6 B10 B12 0.2(4) . . . . ?
C1 B6 B10 B12 -64.9(4) . . . . ?
B11 B6 B10 B12 37.8(3) . . . . ?
B5 B6 B10 B12 -101.1(4) . . . . ?
C1 B5 B10 B6 -38.0(3) . . . . ?
B4 B5 B10 B6 -100.1(3) . . . . ?
B9 B5 B10 B6 -136.8(3) . . . . ?
C1 B5 B10 B11 -1.1(4) . . . . ?
B6 B5 B10 B11 37.0(3) . . . . ?
B4 B5 B10 B11 -63.1(4) . . . . ?
B9 B5 B10 B11 -99.8(3) . . . . ?
C1 B5 B10 B9 98.7(3) . . . . ?
B6 B5 B10 B9 136.8(3) . . . . ?
B4 B5 B10 B9 36.7(3) . . . . ?
C1 B5 B10 B12 62.1(4) . . . . ?
B6 B5 B10 B12 100.1(3) . . . . ?
B4 B5 B10 B12 0.0(4) . . . . ?
B9 B5 B10 B12 -36.7(3) . . . . ?
B4 B9 B10 B6 1.4(4) . . . . ?
B8 B9 B10 B6 -61.7(4) . . . . ?
B12 B9 B10 B6 -99.9(3) . . . . ?
B5 B9 B10 B6 38.7(3) . . . . ?
B4 B9 B10 B5 -37.3(3) . . . . ?
B8 B9 B10 B5 -100.4(4) . . . . ?
B12 B9 B10 B5 -138.6(3) . . . . ?
B4 B9 B10 B11 64.7(4) . . . . ?
B8 B9 B10 B11 1.6(4) . . . . ?
B12 B9 B10 B11 -36.6(3) . . . . ?
B5 B9 B10 B11 102.0(3) . . . . ?
B4 B9 B10 B12 101.3(3) . . . . ?
B8 B9 B10 B12 38.2(3) . . . . ?
B5 B9 B10 B12 138.6(3) . . . . ?
C1 B6 B11 C2 -38.3(3) . . . . ?
B10 B6 B11 C2 -136.5(3) . . . . ?
B5 B6 B11 C2 -99.3(3) . . . . ?
C2 B6 B11 B7 35.4(3) . . . . ?
C1 B6 B11 B7 -2.8(4) . . . . ?
B10 B6 B11 B7 -101.1(3) . . . . ?
B5 B6 B11 B7 -63.9(4) . . . . ?
C2 B6 B11 B12 98.4(3) . . . . ?
C1 B6 B11 B12 60.2(4) . . . . ?
B10 B6 B11 B12 -38.1(3) . . . . ?
B5 B6 B11 B12 -0.9(4) . . . . ?
C2 B6 B11 B10 136.5(3) . . . . ?
C1 B6 B11 B10 98.3(3) . . . . ?
B5 B6 B11 B10 37.2(3) . . . . ?
B3 B7 B11 C2 35.5(3) . . . . ?
B12 B7 B11 C2 136.0(3) . . . . ?
B8 B7 B11 C2 98.6(3) . . . . ?
C2 B7 B11 B6 -35.6(3) . . . . ?
B3 B7 B11 B6 -0.1(4) . . . . ?
B12 B7 B11 B6 100.4(3) . . . . ?
B8 B7 B11 B6 63.0(4) . . . . ?
C2 B7 B11 B12 -136.0(3) . . . . ?
B3 B7 B11 B12 -100.5(3) . . . . ?
B8 B7 B11 B12 -37.4(3) . . . . ?
C2 B7 B11 B10 -98.0(3) . . . . ?
B3 B7 B11 B10 -62.5(4) . . . . ?
B12 B7 B11 B10 38.0(3) . . . . ?
B8 B7 B11 B10 0.6(4) . . . . ?
B6 B10 B11 C2 37.9(3) . . . . ?
B5 B10 B11 C2 0.8(4) . . . . ?
B9 B10 B11 C2 -63.0(4) . . . . ?
B12 B10 B11 C2 -99.4(3) . . . . ?
B5 B10 B11 B6 -37.1(3) . . . . ?
B9 B10 B11 B6 -100.8(3) . . . . ?
B12 B10 B11 B6 -137.3(3) . . . . ?
B6 B10 B11 B7 99.5(3) . . . . ?
B5 B10 B11 B7 62.4(4) . . . . ?
B9 B10 B11 B7 -1.3(4) . . . . ?
B12 B10 B11 B7 -37.8(3) . . . . ?
B6 B10 B11 B12 137.3(3) . . . . ?
B5 B10 B11 B12 100.2(4) . . . . ?
B9 B10 B11 B12 36.5(3) . . . . ?
B4 B9 B12 B7 -0.1(4) . . . . ?
B8 B9 B12 B7 -37.0(3) . . . . ?
B5 B9 B12 B7 63.9(4) . . . . ?
B10 B9 B12 B7 100.6(3) . . . . ?
B4 B9 B12 B11 -63.6(4) . . . . ?
B8 B9 B12 B11 -100.5(3) . . . . ?
B5 B9 B12 B11 0.3(4) . . . . ?
B10 B9 B12 B11 37.1(3) . . . . ?
B4 B9 B12 B8 36.9(3) . . . . ?
B5 B9 B12 B8 100.9(4) . . . . ?
B10 B9 B12 B8 137.6(3) . . . . ?
B4 B9 B12 B10 -100.7(3) . . . . ?
B8 B9 B12 B10 -137.6(3) . . . . ?
B5 B9 B12 B10 -36.7(3) . . . . ?
C2 B7 B12 B9 -63.7(4) . . . . ?
B3 B7 B12 B9 -1.0(4) . . . . ?
B11 B7 B12 B9 -101.5(3) . . . . ?
B8 B7 B12 B9 36.9(3) . . . . ?
C2 B7 B12 B11 37.8(3) . . . . ?
B3 B7 B12 B11 100.5(3) . . . . ?
B8 B7 B12 B11 138.4(3) . . . . ?
C2 B7 B12 B8 -100.6(3) . . . . ?
B3 B7 B12 B8 -37.9(3) . . . . ?
B11 B7 B12 B8 -138.4(3) . . . . ?
C2 B7 B12 B10 0.0(4) . . . . ?
B3 B7 B12 B10 62.7(4) . . . . ?
B11 B7 B12 B10 -37.8(3) . . . . ?
B8 B7 B12 B10 100.6(4) . . . . ?
C2 B11 B12 B9 62.3(4) . . . . ?
B6 B11 B12 B9 0.3(4) . . . . ?
B7 B11 B12 B9 100.4(3) . . . . ?
B10 B11 B12 B9 -37.2(3) . . . . ?
C2 B11 B12 B7 -38.1(3) . . . . ?
B6 B11 B12 B7 -100.0(3) . . . . ?
B10 B11 B12 B7 -137.6(3) . . . . ?
C2 B11 B12 B8 -0.9(4) . . . . ?
B6 B11 B12 B8 -62.9(4) . . . . ?
B7 B11 B12 B8 37.2(3) . . . . ?
B10 B11 B12 B8 -100.4(3) . . . . ?
C2 B11 B12 B10 99.5(3) . . . . ?
B6 B11 B12 B10 37.6(3) . . . . ?
B7 B11 B12 B10 137.6(3) . . . . ?
B4 B8 B12 B9 -37.1(3) . . . . ?
B3 B8 B12 B9 -100.8(3) . . . . ?
B7 B8 B12 B9 -138.5(3) . . . . ?
B4 B8 B12 B7 101.4(3) . . . . ?
B3 B8 B12 B7 37.8(3) . . . . ?
B9 B8 B12 B7 138.5(3) . . . . ?
B4 B8 B12 B11 64.2(4) . . . . ?
B3 B8 B12 B11 0.6(4) . . . . ?
B9 B8 B12 B11 101.3(3) . . . . ?
B7 B8 B12 B11 -37.2(3) . . . . ?
B4 B8 B12 B10 0.8(4) . . . . ?
B3 B8 B12 B10 -62.8(4) . . . . ?
B9 B8 B12 B10 37.9(3) . . . . ?
B7 B8 B12 B10 -100.6(3) . . . . ?
B6 B10 B12 B9 100.7(4) . . . . ?
B5 B10 B12 B9 37.1(3) . . . . ?
B11 B10 B12 B9 138.7(3) . . . . ?
B6 B10 B12 B7 -0.2(5) . . . . ?
B5 B10 B12 B7 -63.8(4) . . . . ?
B11 B10 B12 B7 37.8(3) . . . . ?
B9 B10 B12 B7 -100.9(4) . . . . ?
B6 B10 B12 B11 -38.0(3) . . . . ?
B5 B10 B12 B11 -101.6(3) . . . . ?
B9 B10 B12 B11 -138.7(3) . . . . ?
B6 B10 B12 B8 63.1(4) . . . . ?
B5 B10 B12 B8 -0.5(4) . . . . ?
B11 B10 B12 B8 101.1(3) . . . . ?
B9 B10 B12 B8 -37.6(3) . . . . ?
C22 B103 B104 C21 -40.0(3) . . . . ?
B108 B103 B104 C21 -137.6(3) . . . . ?
B107 B103 B104 C21 -100.8(3) . . . . ?
C22 B103 B104 B108 97.6(3) . . . . ?
C21 B103 B104 B108 137.6(3) . . . . ?
B107 B103 B104 B108 36.8(3) . . . . ?
C22 B103 B104 B109 59.0(4) . . . . ?
C21 B103 B104 B109 99.0(3) . . . . ?
B108 B103 B104 B109 -38.6(3) . . . . ?
B107 B103 B104 B109 -1.8(4) . . . . ?
C22 B103 B104 B105 -4.0(4) . . . . ?
C21 B103 B104 B105 36.0(3) . . . . ?
B108 B103 B104 B105 -101.6(3) . . . . ?
B107 B103 B104 B105 -64.8(4) . . . . ?
B108 B104 B105 C21 -99.6(3) . . . . ?
B109 B104 B105 C21 -137.7(3) . . . . ?
B103 B104 B105 C21 -36.7(3) . . . . ?
C21 B104 B105 B109 137.7(3) . . . . ?
B108 B104 B105 B109 38.1(3) . . . . ?
B103 B104 B105 B109 101.0(3) . . . . ?
C21 B104 B105 B110 100.6(3) . . . . ?
B108 B104 B105 B110 0.9(4) . . . . ?
B109 B104 B105 B110 -37.2(3) . . . . ?
B103 B104 B105 B110 63.8(4) . . . . ?
C21 B104 B105 B106 37.6(3) . . . . ?
B108 B104 B105 B106 -62.0(4) . . . . ?
B109 B104 B105 B106 -100.1(3) . . . . ?
B103 B104 B105 B106 0.9(4) . . . . ?
C21 B105 B106 C22 39.3(3) . . . . ?
B109 B105 B106 C22 -60.5(4) . . . . ?
B104 B105 B106 C22 2.5(4) . . . . ?
B110 B105 B106 C22 -98.4(3) . . . . ?
B109 B105 B106 C21 -99.8(3) . . . . ?
B104 B105 B106 C21 -36.7(3) . . . . ?
B110 B105 B106 C21 -137.6(3) . . . . ?
C21 B105 B106 B110 137.6(3) . . . . ?
B109 B105 B106 B110 37.9(3) . . . . ?
B104 B105 B106 B110 100.9(3) . . . . ?
C21 B105 B106 B111 101.0(3) . . . . ?
B109 B105 B106 B111 1.2(4) . . . . ?
B104 B105 B106 B111 64.3(4) . . . . ?
B110 B105 B106 B111 -36.7(3) . . . . ?
C21 B103 B107 C22 39.2(3) . . . . ?
B108 B103 B107 C22 136.8(3) . . . . ?
B104 B103 B107 C22 100.2(3) . . . . ?
C22 B103 B107 B111 -35.2(3) . . . . ?
C21 B103 B107 B111 3.9(4) . . . . ?
B108 B103 B107 B111 101.5(3) . . . . ?
B104 B103 B107 B111 64.9(4) . . . . ?
C22 B103 B107 B112 -98.8(3) . . . . ?
C21 B103 B107 B112 -59.6(4) . . . . ?
B108 B103 B107 B112 38.0(3) . . . . ?
B104 B103 B107 B112 1.4(4) . . . . ?
C22 B103 B107 B108 -136.8(3) . . . . ?
C21 B103 B107 B108 -97.6(3) . . . . ?
B104 B103 B107 B108 -36.6(3) . . . . ?
C21 B104 B108 B103 37.6(3) . . . . ?
B109 B104 B108 B103 136.8(3) . . . . ?
B105 B104 B108 B103 98.9(3) . . . . ?
C21 B104 B108 B107 0.7(4) . . . . ?
B109 B104 B108 B107 99.9(3) . . . . ?
B105 B104 B108 B107 62.0(4) . . . . ?
B103 B104 B108 B107 -36.9(3) . . . . ?
C21 B104 B108 B112 -62.4(4) . . . . ?
B109 B104 B108 B112 36.8(3) . . . . ?
B105 B104 B108 B112 -1.1(4) . . . . ?
B103 B104 B108 B112 -100.1(3) . . . . ?
C21 B104 B108 B109 -99.2(3) . . . . ?
B105 B104 B108 B109 -37.9(3) . . . . ?
B103 B104 B108 B109 -136.8(3) . . . . ?
C22 B103 B108 B104 -102.1(3) . . . . ?
C21 B103 B108 B104 -36.2(3) . . . . ?
B107 B103 B108 B104 -139.0(3) . . . . ?
C22 B103 B108 B107 36.8(3) . . . . ?
C21 B103 B108 B107 102.7(3) . . . . ?
B104 B103 B108 B107 139.0(3) . . . . ?
C22 B103 B108 B112 -0.7(4) . . . . ?
C21 B103 B108 B112 65.2(3) . . . . ?
B107 B103 B108 B112 -37.5(3) . . . . ?
B104 B103 B108 B112 101.4(3) . . . . ?
C22 B103 B108 B109 -63.8(4) . . . . ?
C21 B103 B108 B109 2.1(4) . . . . ?
B107 B103 B108 B109 -100.6(3) . . . . ?
B104 B103 B108 B109 38.3(3) . . . . ?
C22 B107 B108 B104 -1.0(4) . . . . ?
B111 B107 B108 B104 -63.3(4) . . . . ?
B112 B107 B108 B104 -100.4(3) . . . . ?
B103 B107 B108 B104 37.2(3) . . . . ?
C22 B107 B108 B103 -38.3(3) . . . . ?
B111 B107 B108 B103 -100.5(3) . . . . ?
B112 B107 B108 B103 -137.6(3) . . . . ?
C22 B107 B108 B112 99.3(3) . . . . ?
B111 B107 B108 B112 37.1(3) . . . . ?
B103 B107 B108 B112 137.6(3) . . . . ?
C22 B107 B108 B109 62.2(4) . . . . ?
B111 B107 B108 B109 0.0(4) . . . . ?
B112 B107 B108 B109 -37.1(3) . . . . ?
B103 B107 B108 B109 100.5(3) . . . . ?
C21 B104 B109 B105 -36.5(3) . . . . ?
B108 B104 B109 B105 -137.6(3) . . . . ?
B103 B104 B109 B105 -99.2(3) . . . . ?
C21 B104 B109 B110 1.0(4) . . . . ?
B108 B104 B109 B110 -100.1(3) . . . . ?
B105 B104 B109 B110 37.5(3) . . . . ?
B103 B104 B109 B110 -61.8(4) . . . . ?
C21 B104 B109 B112 64.3(4) . . . . ?
B108 B104 B109 B112 -36.7(3) . . . . ?
B105 B104 B109 B112 100.8(3) . . . . ?
B103 B104 B109 B112 1.6(4) . . . . ?
C21 B104 B109 B108 101.1(3) . . . . ?
B105 B104 B109 B108 137.6(3) . . . . ?
B103 B104 B109 B108 38.3(3) . . . . ?
C21 B105 B109 B104 36.9(3) . . . . ?
B110 B105 B109 B104 138.3(3) . . . . ?
B106 B105 B109 B104 100.6(3) . . . . ?
C21 B105 B109 B110 -101.5(3) . . . . ?
B104 B105 B109 B110 -138.3(3) . . . . ?
B106 B105 B109 B110 -37.7(3) . . . . ?
C21 B105 B109 B112 -64.1(4) . . . . ?
B104 B105 B109 B112 -100.9(3) . . . . ?
B110 B105 B109 B112 37.4(3) . . . . ?
B106 B105 B109 B112 -0.3(4) . . . . ?
C21 B105 B109 B108 -0.8(4) . . . . ?
B104 B105 B109 B108 -37.7(3) . . . . ?
B110 B105 B109 B108 100.6(3) . . . . ?
B106 B105 B109 B108 62.9(4) . . . . ?
B103 B108 B109 B104 -38.7(3) . . . . ?
B107 B108 B109 B104 -102.0(3) . . . . ?
B112 B108 B109 B104 -138.9(3) . . . . ?
B104 B108 B109 B105 37.9(3) . . . . ?
B103 B108 B109 B105 -0.8(4) . . . . ?
B107 B108 B109 B105 -64.1(4) . . . . ?
B112 B108 B109 B105 -101.0(3) . . . . ?
B104 B108 B109 B110 101.5(3) . . . . ?
B103 B108 B109 B110 62.7(4) . . . . ?
B107 B108 B109 B110 -0.5(4) . . . . ?
B112 B108 B109 B110 -37.4(3) . . . . ?
B104 B108 B109 B112 138.9(3) . . . . ?
B103 B108 B109 B112 100.2(3) . . . . ?
B107 B108 B109 B112 36.9(3) . . . . ?
C22 B106 B110 B112 0.6(4) . . . . ?
C21 B106 B110 B112 -65.3(3) . . . . ?
B111 B106 B110 B112 38.1(3) . . . . ?
B105 B106 B110 B112 -101.3(3) . . . . ?
C22 B106 B110 B109 64.0(4) . . . . ?
C21 B106 B110 B109 -2.0(4) . . . . ?
B111 B106 B110 B109 101.5(3) . . . . ?
B105 B106 B110 B109 -37.9(3) . . . . ?
C22 B106 B110 B111 -37.5(3) . . . . ?
C21 B106 B110 B111 -103.5(3) . . . . ?
B105 B106 B110 B111 -139.4(3) . . . . ?
C22 B106 B110 B105 101.9(3) . . . . ?
C21 B106 B110 B105 35.9(3) . . . . ?
B111 B106 B110 B105 139.4(3) . . . . ?
B104 B109 B110 B112 100.6(3) . . . . ?
B105 B109 B110 B112 138.1(3) . . . . ?
B108 B109 B110 B112 37.5(3) . . . . ?
B104 B109 B110 B106 0.6(4) . . . . ?
B105 B109 B110 B106 38.1(3) . . . . ?
B112 B109 B110 B106 -100.0(3) . . . . ?
B108 B109 B110 B106 -62.5(4) . . . . ?
B104 B109 B110 B111 64.0(4) . . . . ?
B105 B109 B110 B111 101.4(3) . . . . ?
B112 B109 B110 B111 -36.7(3) . . . . ?
B108 B109 B110 B111 0.8(4) . . . . ?
B104 B109 B110 B105 -37.4(3) . . . . ?
B112 B109 B110 B105 -138.1(3) . . . . ?
B108 B109 B110 B105 -100.6(3) . . . . ?
C21 B105 B110 B112 61.7(4) . . . . ?
B109 B105 B110 B112 -37.6(3) . . . . ?
B104 B105 B110 B112 -0.4(4) . . . . ?
B106 B105 B110 B112 99.8(3) . . . . ?
C21 B105 B110 B106 -38.1(3) . . . . ?
B109 B105 B110 B106 -137.4(3) . . . . ?
B104 B105 B110 B106 -100.2(3) . . . . ?
C21 B105 B110 B109 99.2(3) . . . . ?
B104 B105 B110 B109 37.2(3) . . . . ?
B106 B105 B110 B109 137.4(3) . . . . ?
C21 B105 B110 B111 -1.7(4) . . . . ?
B109 B105 B110 B111 -100.9(3) . . . . ?
B104 B105 B110 B111 -63.7(4) . . . . ?
B106 B105 B110 B111 36.5(3) . . . . ?
B112 B107 B111 C22 136.3(3) . . . . ?
B103 B107 B111 C22 35.6(3) . . . . ?
B108 B107 B111 C22 99.1(3) . . . . ?
C22 B107 B111 B112 -136.3(3) . . . . ?
B103 B107 B111 B112 -100.6(3) . . . . ?
B108 B107 B111 B112 -37.2(3) . . . . ?
C22 B107 B111 B106 -35.7(3) . . . . ?
B112 B107 B111 B106 100.6(3) . . . . ?
B103 B107 B111 B106 -0.1(4) . . . . ?
B108 B107 B111 B106 63.4(4) . . . . ?
C22 B107 B111 B110 -98.6(3) . . . . ?
B112 B107 B111 B110 37.6(3) . . . . ?
B103 B107 B111 B110 -63.0(4) . . . . ?
B108 B107 B111 B110 0.5(4) . . . . ?
C21 B106 B111 C22 -39.1(3) . . . . ?
B110 B106 B111 C22 -136.4(3) . . . . ?
B105 B106 B111 C22 -99.8(3) . . . . ?
C22 B106 B111 B107 35.3(3) . . . . ?
C21 B106 B111 B107 -3.8(4) . . . . ?
B110 B106 B111 B107 -101.2(3) . . . . ?
B105 B106 B111 B107 -64.5(4) . . . . ?
C22 B106 B111 B112 98.2(3) . . . . ?
C21 B106 B111 B112 59.1(4) . . . . ?
B110 B106 B111 B112 -38.2(3) . . . . ?
B105 B106 B111 B112 -1.6(4) . . . . ?
C22 B106 B111 B110 136.4(3) . . . . ?
C21 B106 B111 B110 97.3(3) . . . . ?
B105 B106 B111 B110 36.6(3) . . . . ?
B112 B110 B111 C22 -98.8(3) . . . . ?
B106 B110 B111 C22 38.1(3) . . . . ?
B109 B110 B111 C22 -62.0(4) . . . . ?
B105 B110 B111 C22 1.5(4) . . . . ?
B112 B110 B111 B107 -37.6(3) . . . . ?
B106 B110 B111 B107 99.3(3) . . . . ?
B109 B110 B111 B107 -0.8(4) . . . . ?
B105 B110 B111 B107 62.7(4) . . . . ?
B106 B110 B111 B112 136.9(3) . . . . ?
B109 B110 B111 B112 36.8(3) . . . . ?
B105 B110 B111 B112 100.3(3) . . . . ?
B112 B110 B111 B106 -136.9(3) . . . . ?
B109 B110 B111 B106 -100.1(3) . . . . ?
B105 B110 B111 B106 -36.6(3) . . . . ?
C22 B107 B112 B111 38.1(3) . . . . ?
B103 B107 B112 B111 100.9(3) . . . . ?
B108 B107 B112 B111 138.8(3) . . . . ?
C22 B107 B112 B110 0.2(4) . . . . ?
B111 B107 B112 B110 -37.9(3) . . . . ?
B103 B107 B112 B110 63.1(4) . . . . ?
B108 B107 B112 B110 100.9(3) . . . . ?
C22 B107 B112 B108 -100.7(3) . . . . ?
B111 B107 B112 B108 -138.8(3) . . . . ?
B103 B107 B112 B108 -37.8(3) . . . . ?
C22 B107 B112 B109 -63.2(4) . . . . ?
B111 B107 B112 B109 -101.3(3) . . . . ?
B103 B107 B112 B109 -0.4(4) . . . . ?
B108 B107 B112 B109 37.4(3) . . . . ?
C22 B111 B112 B107 -37.6(3) . . . . ?
B106 B111 B112 B107 -99.6(3) . . . . ?
B110 B111 B112 B107 -137.8(3) . . . . ?
C22 B111 B112 B110 100.1(3) . . . . ?
B107 B111 B112 B110 137.8(3) . . . . ?
B106 B111 B112 B110 38.2(3) . . . . ?
C22 B111 B112 B108 -0.5(4) . . . . ?
B107 B111 B112 B108 37.1(3) . . . . ?
B106 B111 B112 B108 -62.5(4) . . . . ?
B110 B111 B112 B108 -100.7(3) . . . . ?
C22 B111 B112 B109 63.3(4) . . . . ?
B107 B111 B112 B109 101.0(3) . . . . ?
B106 B111 B112 B109 1.4(4) . . . . ?
B110 B111 B112 B109 -36.8(3) . . . . ?
B106 B110 B112 B107 -0.5(4) . . . . ?
B109 B110 B112 B107 -101.4(3) . . . . ?
B111 B110 B112 B107 37.7(3) . . . . ?
B105 B110 B112 B107 -64.0(4) . . . . ?
B106 B110 B112 B111 -38.2(3) . . . . ?
B109 B110 B112 B111 -139.0(3) . . . . ?
B105 B110 B112 B111 -101.7(3) . . . . ?
B106 B110 B112 B108 63.2(4) . . . . ?
B109 B110 B112 B108 -37.7(3) . . . . ?
B111 B110 B112 B108 101.3(3) . . . . ?
B105 B110 B112 B108 -0.3(4) . . . . ?
B106 B110 B112 B109 100.9(3) . . . . ?
B111 B110 B112 B109 139.0(3) . . . . ?
B105 B110 B112 B109 37.4(3) . . . . ?
B104 B108 B112 B107 101.7(3) . . . . ?
B103 B108 B112 B107 37.7(3) . . . . ?
B109 B108 B112 B107 138.4(3) . . . . ?
B104 B108 B112 B111 64.7(4) . . . . ?
B103 B108 B112 B111 0.8(4) . . . . ?
B107 B108 B112 B111 -36.9(3) . . . . ?
B109 B108 B112 B111 101.4(3) . . . . ?
B104 B108 B112 B110 0.9(4) . . . . ?
B103 B108 B112 B110 -63.1(4) . . . . ?
B107 B108 B112 B110 -100.8(3) . . . . ?
B109 B108 B112 B110 37.6(3) . . . . ?
B104 B108 B112 B109 -36.7(3) . . . . ?
B103 B108 B112 B109 -100.7(3) . . . . ?
B107 B108 B112 B109 -138.4(3) . . . . ?
B104 B109 B112 B107 -0.7(4) . . . . ?
B105 B109 B112 B107 62.9(4) . . . . ?
B110 B109 B112 B107 100.5(3) . . . . ?
B108 B109 B112 B107 -37.4(3) . . . . ?
B104 B109 B112 B111 -64.3(4) . . . . ?
B105 B109 B112 B111 -0.7(4) . . . . ?
B110 B109 B112 B111 36.9(3) . . . . ?
B108 B109 B112 B111 -101.0(3) . . . . ?
B104 B109 B112 B110 -101.2(3) . . . . ?
B105 B109 B112 B110 -37.6(3) . . . . ?
B108 B109 B112 B110 -137.9(3) . . . . ?
B104 B109 B112 B108 36.7(3) . . . . ?
B105 B109 B112 B108 100.3(3) . . . . ?
B110 B109 B112 B108 137.9(3) . . . . ?
P1 N1 C1 B5 -35.9(7) . . . . ?
P1 N1 C1 B4 -114.6(4) . . . . ?
P1 N1 C1 B3 175.3(3) . . . . ?
P1 N1 C1 B6 42.0(6) . . . . ?
P1 N1 C1 C2 109.8(4) . . . . ?
B10 B5 C1 N1 149.2(4) . . . . ?
B6 B5 C1 N1 111.7(4) . . . . ?
B4 B5 C1 N1 -110.4(4) . . . . ?
B9 B5 C1 N1 -147.4(4) . . . . ?
B10 B5 C1 B4 -100.4(3) . . . . ?
B6 B5 C1 B4 -137.9(3) . . . . ?
B9 B5 C1 B4 -37.0(3) . . . . ?
B10 B5 C1 B3 -61.6(4) . . . . ?
B6 B5 C1 B3 -99.1(3) . . . . ?
B4 B5 C1 B3 38.8(3) . . . . ?
B9 B5 C1 B3 1.7(4) . . . . ?
B10 B5 C1 B6 37.5(3) . . . . ?
B4 B5 C1 B6 137.9(3) . . . . ?
B9 B5 C1 B6 100.9(4) . . . . ?
B10 B5 C1 C2 0.9(4) . . . . ?
B6 B5 C1 C2 -36.6(3) . . . . ?
B4 B5 C1 C2 101.3(3) . . . . ?
B9 B5 C1 C2 64.2(4) . . . . ?
B8 B4 C1 N1 -139.6(4) . . . . ?
B9 B4 C1 N1 157.1(4) . . . . ?
B3 B4 C1 N1 -101.9(4) . . . . ?
B5 B4 C1 N1 119.4(4) . . . . ?
B8 B4 C1 B5 101.0(4) . . . . ?
B9 B4 C1 B5 37.7(3) . . . . ?
B3 B4 C1 B5 138.7(3) . . . . ?
B8 B4 C1 B3 -37.7(3) . . . . ?
B9 B4 C1 B3 -101.0(3) . . . . ?
B5 B4 C1 B3 -138.7(3) . . . . ?
B8 B4 C1 B6 61.4(4) . . . . ?
B9 B4 C1 B6 -1.9(4) . . . . ?
B3 B4 C1 B6 99.1(3) . . . . ?
B5 B4 C1 B6 -39.6(3) . . . . ?
B8 B4 C1 C2 -0.3(4) . . . . ?
B9 B4 C1 C2 -63.7(4) . . . . ?
B3 B4 C1 C2 37.3(3) . . . . ?
B5 B4 C1 C2 -101.4(3) . . . . ?
C2 B3 C1 N1 -108.6(3) . . . . ?
B7 B3 C1 N1 -144.9(3) . . . . ?
B8 B3 C1 N1 151.2(3) . . . . ?
B4 B3 C1 N1 114.0(4) . . . . ?
C2 B3 C1 B5 97.8(3) . . . . ?
B7 B3 C1 B5 61.5(4) . . . . ?
B8 B3 C1 B5 -2.4(4) . . . . ?
B4 B3 C1 B5 -39.6(3) . . . . ?
C2 B3 C1 B4 137.3(3) . . . . ?
B7 B3 C1 B4 101.0(3) . . . . ?
B8 B3 C1 B4 37.2(3) . . . . ?
C2 B3 C1 B6 31.5(3) . . . . ?
B7 B3 C1 B6 -4.8(4) . . . . ?
B8 B3 C1 B6 -68.6(4) . . . . ?
B4 B3 C1 B6 -105.8(3) . . . . ?
B7 B3 C1 C2 -36.3(3) . . . . ?
B8 B3 C1 C2 -100.2(3) . . . . ?
B4 B3 C1 C2 -137.3(3) . . . . ?
C2 B6 C1 N1 103.9(4) . . . . ?
B10 B6 C1 N1 -155.8(4) . . . . ?
B11 B6 C1 N1 140.3(4) . . . . ?
B5 B6 C1 N1 -118.3(4) . . . . ?
C2 B6 C1 B5 -137.8(3) . . . . ?
B10 B6 C1 B5 -37.5(3) . . . . ?
B11 B6 C1 B5 -101.3(3) . . . . ?
C2 B6 C1 B4 -97.6(3) . . . . ?
B10 B6 C1 B4 2.8(4) . . . . ?
B11 B6 C1 B4 -61.1(4) . . . . ?
B5 B6 C1 B4 40.3(3) . . . . ?
C2 B6 C1 B3 -31.8(3) . . . . ?
B10 B6 C1 B3 68.6(4) . . . . ?
B11 B6 C1 B3 4.7(4) . . . . ?
B5 B6 C1 B3 106.0(3) . . . . ?
B10 B6 C1 C2 100.4(3) . . . . ?
B11 B6 C1 C2 36.5(3) . . . . ?
B5 B6 C1 C2 137.8(3) . . . . ?
B6 B11 C2 B7 139.6(3) . . . . ?
B12 B11 C2 B7 38.6(3) . . . . ?
B10 B11 C2 B7 101.7(3) . . . . ?
B7 B11 C2 B6 -139.6(3) . . . . ?
B12 B11 C2 B6 -100.9(3) . . . . ?
B10 B11 C2 B6 -37.9(3) . . . . ?
B6 B11 C2 B3 101.9(3) . . . . ?
B7 B11 C2 B3 -37.7(3) . . . . ?
B12 B11 C2 B3 0.9(4) . . . . ?
B10 B11 C2 B3 64.0(4) . . . . ?
B6 B11 C2 S1 -103.0(3) . . . . ?
B7 B11 C2 S1 117.4(3) . . . . ?
B12 B11 C2 S1 156.0(3) . . . . ?
B10 B11 C2 S1 -141.0(3) . . . . ?
B6 B11 C2 C1 37.6(3) . . . . ?
B7 B11 C2 C1 -101.9(3) . . . . ?
B12 B11 C2 C1 -63.3(3) . . . . ?
B10 B11 C2 C1 -0.3(4) . . . . ?
B3 B7 C2 B11 -140.2(3) . . . . ?
B12 B7 C2 B11 -38.7(3) . . . . ?
B8 B7 C2 B11 -101.7(3) . . . . ?
B3 B7 C2 B6 -101.4(3) . . . . ?
B12 B7 C2 B6 0.1(4) . . . . ?
B11 B7 C2 B6 38.8(3) . . . . ?
B8 B7 C2 B6 -62.9(4) . . . . ?
B12 B7 C2 B3 101.5(3) . . . . ?
B11 B7 C2 B3 140.2(3) . . . . ?
B8 B7 C2 B3 38.5(3) . . . . ?
B3 B7 C2 S1 102.2(3) . . . . ?
B12 B7 C2 S1 -156.3(3) . . . . ?
B11 B7 C2 S1 -117.6(3) . . . . ?
B8 B7 C2 S1 140.7(3) . . . . ?
B3 B7 C2 C1 -36.8(3) . . . . ?
B12 B7 C2 C1 64.7(4) . . . . ?
B11 B7 C2 C1 103.3(3) . . . . ?
B8 B7 C2 C1 1.7(4) . . . . ?
C1 B6 C2 B11 138.5(3) . . . . ?
B10 B6 C2 B11 38.7(3) . . . . ?
B5 B6 C2 B11 102.0(3) . . . . ?
C1 B6 C2 B7 99.6(3) . . . . ?
B10 B6 C2 B7 -0.2(4) . . . . ?
B11 B6 C2 B7 -38.9(3) . . . . ?
B5 B6 C2 B7 63.1(4) . . . . ?
C1 B6 C2 B3 32.6(3) . . . . ?
B10 B6 C2 B3 -67.1(4) . . . . ?
B11 B6 C2 B3 -105.8(3) . . . . ?
B5 B6 C2 B3 -3.8(4) . . . . ?
C1 B6 C2 S1 -101.3(3) . . . . ?
B10 B6 C2 S1 158.9(3) . . . . ?
B11 B6 C2 S1 120.2(3) . . . . ?
B5 B6 C2 S1 -137.8(3) . . . . ?
B10 B6 C2 C1 -99.7(3) . . . . ?
B11 B6 C2 C1 -138.5(3) . . . . ?
B5 B6 C2 C1 -36.5(3) . . . . ?
C1 B3 C2 B11 -100.7(3) . . . . ?
B7 B3 C2 B11 38.2(3) . . . . ?
B8 B3 C2 B11 -0.6(4) . . . . ?
B4 B3 C2 B11 -63.3(4) . . . . ?
C1 B3 C2 B7 -138.9(3) . . . . ?
B8 B3 C2 B7 -38.8(3) . . . . ?
B4 B3 C2 B7 -101.6(3) . . . . ?
C1 B3 C2 B6 -32.8(3) . . . . ?
B7 B3 C2 B6 106.1(3) . . . . ?
B8 B3 C2 B6 67.3(4) . . . . ?
B4 B3 C2 B6 4.5(4) . . . . ?
C1 B3 C2 S1 101.2(3) . . . . ?
B7 B3 C2 S1 -119.9(3) . . . . ?
B8 B3 C2 S1 -158.7(2) . . . . ?
B4 B3 C2 S1 138.6(3) . . . . ?
B7 B3 C2 C1 138.9(3) . . . . ?
B8 B3 C2 C1 100.1(3) . . . . ?
B4 B3 C2 C1 37.3(3) . . . . ?
Pd1 S1 C2 B11 -47.8(3) . . . . ?
Pd1 S1 C2 B7 33.8(3) . . . . ?
Pd1 S1 C2 B6 -122.0(2) . . . . ?
Pd1 S1 C2 B3 106.6(2) . . . . ?
Pd1 S1 C2 C1 172.04(19) . . . . ?
N1 C1 C2 B11 -152.4(3) . . . . ?
B5 C1 C2 B11 -0.4(4) . . . . ?
B4 C1 C2 B11 66.5(4) . . . . ?
B3 C1 C2 B11 105.2(3) . . . . ?
B6 C1 C2 B11 -38.8(3) . . . . ?
N1 C1 C2 B7 140.3(3) . . . . ?
B5 C1 C2 B7 -67.7(3) . . . . ?
B4 C1 C2 B7 -0.9(4) . . . . ?
B3 C1 C2 B7 37.8(3) . . . . ?
B6 C1 C2 B7 -106.2(3) . . . . ?
N1 C1 C2 B6 -113.6(4) . . . . ?
B5 C1 C2 B6 38.5(3) . . . . ?
B4 C1 C2 B6 105.3(3) . . . . ?
B3 C1 C2 B6 144.0(3) . . . . ?
N1 C1 C2 B3 102.4(4) . . . . ?
B5 C1 C2 B3 -105.5(3) . . . . ?
B4 C1 C2 B3 -38.7(3) . . . . ?
B6 C1 C2 B3 -144.0(3) . . . . ?
N1 C1 C2 S1 -5.4(4) . . . . ?
B5 C1 C2 S1 146.6(3) . . . . ?
B4 C1 C2 S1 -146.5(3) . . . . ?
B3 C1 C2 S1 -107.8(3) . . . . ?
B6 C1 C2 S1 108.2(3) . . . . ?
N1 P1 C3 C4 -24.9(4) . . . . ?
C15 P1 C3 C4 93.2(4) . . . . ?
C9 P1 C3 C4 -156.8(3) . . . . ?
N1 P1 C3 C8 159.7(4) . . . . ?
C15 P1 C3 C8 -82.1(4) . . . . ?
C9 P1 C3 C8 27.8(5) . . . . ?
C8 C3 C4 C5 -0.9(7) . . . . ?
P1 C3 C4 C5 -176.4(3) . . . . ?
C3 C4 C5 C6 1.3(7) . . . . ?
C4 C5 C6 C7 -0.7(7) . . . . ?
C5 C6 C7 C8 -0.2(8) . . . . ?
C6 C7 C8 C3 0.5(8) . . . . ?
C4 C3 C8 C7 0.0(7) . . . . ?
P1 C3 C8 C7 175.4(4) . . . . ?
N1 P1 C9 C10 -87.0(4) . . . . ?
C15 P1 C9 C10 151.5(4) . . . . ?
C3 P1 C9 C10 41.7(4) . . . . ?
N1 P1 C9 C14 91.0(4) . . . . ?
C15 P1 C9 C14 -30.5(4) . . . . ?
C3 P1 C9 C14 -140.4(4) . . . . ?
C14 C9 C10 C11 1.5(8) . . . . ?
P1 C9 C10 C11 179.5(4) . . . . ?
C9 C10 C11 C12 -0.9(9) . . . . ?
C10 C11 C12 C13 -1.4(10) . . . . ?
C11 C12 C13 C14 2.9(9) . . . . ?
C10 C9 C14 C13 0.0(7) . . . . ?
P1 C9 C14 C13 -178.0(4) . . . . ?
C12 C13 C14 C9 -2.2(8) . . . . ?
N1 P1 C15 C16 132.6(5) . . . . ?
C3 P1 C15 C16 11.3(6) . . . . ?
C9 P1 C15 C16 -99.4(5) . . . . ?
N1 P1 C15 C20 -50.0(5) . . . . ?
C3 P1 C15 C20 -171.2(4) . . . . ?
C9 P1 C15 C20 78.1(5) . . . . ?
C20 C15 C16 C17 2.2(10) . . . . ?
P1 C15 C16 C17 179.7(6) . . . . ?
C15 C16 C17 C18 -7.4(12) . . . . ?
C16 C17 C18 C19 8.5(12) . . . . ?
C17 C18 C19 C20 -4.9(11) . . . . ?
C16 C15 C20 C19 1.5(9) . . . . ?
P1 C15 C20 C19 -176.2(5) . . . . ?
C18 C19 C20 C15 -0.3(10) . . . . ?
P2 N2 C21 B105 -40.3(6) . . . . ?
P2 N2 C21 B104 -119.9(4) . . . . ?
P2 N2 C21 B103 168.7(3) . . . . ?
P2 N2 C21 B106 37.8(5) . . . . ?
P2 N2 C21 C22 104.2(4) . . . . ?
B109 B105 C21 N2 -148.8(4) . . . . ?
B104 B105 C21 N2 -111.4(4) . . . . ?
B110 B105 C21 N2 148.1(4) . . . . ?
B106 B105 C21 N2 110.4(4) . . . . ?
B109 B105 C21 B104 -37.4(3) . . . . ?
B110 B105 C21 B104 -100.5(3) . . . . ?
B106 B105 C21 B104 -138.1(3) . . . . ?
B109 B105 C21 B103 2.3(4) . . . . ?
B104 B105 C21 B103 39.7(3) . . . . ?
B110 B105 C21 B103 -60.8(4) . . . . ?
B106 B105 C21 B103 -98.4(3) . . . . ?
B109 B105 C21 B106 100.8(3) . . . . ?
B104 B105 C21 B106 138.1(3) . . . . ?
B110 B105 C21 B106 37.7(3) . . . . ?
B109 B105 C21 C22 64.2(3) . . . . ?
B104 B105 C21 C22 101.6(3) . . . . ?
B110 B105 C21 C22 1.1(4) . . . . ?
B106 B105 C21 C22 -36.5(3) . . . . ?
B108 B104 C21 N2 -139.2(3) . . . . ?
B109 B104 C21 N2 157.3(3) . . . . ?
B105 B104 C21 N2 120.0(4) . . . . ?
B103 B104 C21 N2 -101.6(4) . . . . ?
B108 B104 C21 B105 100.8(3) . . . . ?
B109 B104 C21 B105 37.3(3) . . . . ?
B103 B104 C21 B105 138.4(3) . . . . ?
B108 B104 C21 B103 -37.6(3) . . . . ?
B109 B104 C21 B103 -101.1(3) . . . . ?
B105 B104 C21 B103 -138.4(3) . . . . ?
B108 B104 C21 B106 61.2(4) . . . . ?
B109 B104 C21 B106 -2.3(4) . . . . ?
B105 B104 C21 B106 -39.6(3) . . . . ?
B103 B104 C21 B106 98.8(3) . . . . ?
B108 B104 C21 C22 -0.1(4) . . . . ?
B109 B104 C21 C22 -63.5(3) . . . . ?
B105 B104 C21 C22 -100.9(3) . . . . ?
B103 B104 C21 C22 37.5(2) . . . . ?
C22 B103 C21 N2 -107.5(3) . . . . ?
B108 B103 C21 N2 152.8(3) . . . . ?
B107 B103 C21 N2 -144.1(3) . . . . ?
B104 B103 C21 N2 115.7(3) . . . . ?
C22 B103 C21 B105 96.9(3) . . . . ?
B108 B103 C21 B105 -2.8(4) . . . . ?
B107 B103 C21 B105 60.3(4) . . . . ?
B104 B103 C21 B105 -39.9(3) . . . . ?
C22 B103 C21 B104 136.8(3) . . . . ?
B108 B103 C21 B104 37.1(3) . . . . ?
B107 B103 C21 B104 100.2(3) . . . . ?
C22 B103 C21 B106 30.4(3) . . . . ?
B108 B103 C21 B106 -69.3(3) . . . . ?
B107 B103 C21 B106 -6.2(4) . . . . ?
B104 B103 C21 B106 -106.4(3) . . . . ?
B108 B103 C21 C22 -99.7(3) . . . . ?
B107 B103 C21 C22 -36.7(2) . . . . ?
B104 B103 C21 C22 -136.8(3) . . . . ?
C22 B106 C21 N2 102.8(3) . . . . ?
B110 B106 C21 N2 -157.0(3) . . . . ?
B111 B106 C21 N2 139.7(3) . . . . ?
B105 B106 C21 N2 -119.7(4) . . . . ?
C22 B106 C21 B105 -137.5(3) . . . . ?
B110 B106 C21 B105 -37.3(3) . . . . ?
B111 B106 C21 B105 -100.6(3) . . . . ?
C22 B106 C21 B104 -97.5(3) . . . . ?
B110 B106 C21 B104 2.7(4) . . . . ?
B111 B106 C21 B104 -60.6(4) . . . . ?
B105 B106 C21 B104 40.0(3) . . . . ?
C22 B106 C21 B103 -30.7(3) . . . . ?
B110 B106 C21 B103 69.6(3) . . . . ?
B111 B106 C21 B103 6.3(4) . . . . ?
B105 B106 C21 B103 106.9(3) . . . . ?
B110 B106 C21 C22 100.2(3) . . . . ?
B111 B106 C21 C22 36.9(3) . . . . ?
B105 B106 C21 C22 137.5(3) . . . . ?
B112 B107 C22 B111 -38.7(3) . . . . ?
B103 B107 C22 B111 -140.1(3) . . . . ?
B108 B107 C22 B111 -101.8(3) . . . . ?
B111 B107 C22 B106 38.8(3) . . . . ?
B112 B107 C22 B106 0.1(4) . . . . ?
B103 B107 C22 B106 -101.3(3) . . . . ?
B108 B107 C22 B106 -63.0(4) . . . . ?
B111 B107 C22 B103 140.1(3) . . . . ?
B112 B107 C22 B103 101.5(3) . . . . ?
B108 B107 C22 B103 38.3(3) . . . . ?
B111 B107 C22 S2 -115.0(4) . . . . ?
B112 B107 C22 S2 -153.7(3) . . . . ?
B103 B107 C22 S2 104.8(3) . . . . ?
B108 B107 C22 S2 143.1(3) . . . . ?
B111 B107 C22 C21 102.8(3) . . . . ?
B112 B107 C22 C21 64.2(3) . . . . ?
B103 B107 C22 C21 -37.3(2) . . . . ?
B108 B107 C22 C21 1.0(4) . . . . ?
B112 B111 C22 B107 38.4(3) . . . . ?
B106 B111 C22 B107 139.4(3) . . . . ?
B110 B111 C22 B107 101.0(3) . . . . ?
B107 B111 C22 B106 -139.4(3) . . . . ?
B112 B111 C22 B106 -101.0(3) . . . . ?
B110 B111 C22 B106 -38.4(3) . . . . ?
B107 B111 C22 B103 -38.3(3) . . . . ?
B112 B111 C22 B103 0.1(4) . . . . ?
B106 B111 C22 B103 101.1(3) . . . . ?
B110 B111 C22 B103 62.7(4) . . . . ?
B107 B111 C22 S2 120.9(3) . . . . ?
B112 B111 C22 S2 159.3(3) . . . . ?
B106 B111 C22 S2 -99.7(3) . . . . ?
B110 B111 C22 S2 -138.1(3) . . . . ?
B107 B111 C22 C21 -101.8(3) . . . . ?
B112 B111 C22 C21 -63.4(3) . . . . ?
B106 B111 C22 C21 37.6(3) . . . . ?
B110 B111 C22 C21 -0.8(4) . . . . ?
C21 B106 C22 B107 99.2(3) . . . . ?
B110 B106 C22 B107 -0.5(4) . . . . ?
B111 B106 C22 B107 -38.9(3) . . . . ?
B105 B106 C22 B107 62.7(4) . . . . ?
C21 B106 C22 B111 138.1(3) . . . . ?
B110 B106 C22 B111 38.5(3) . . . . ?
B105 B106 C22 B111 101.6(3) . . . . ?
C21 B106 C22 B103 31.4(3) . . . . ?
B110 B106 C22 B103 -68.2(3) . . . . ?
B111 B106 C22 B103 -106.7(3) . . . . ?
B105 B106 C22 B103 -5.1(4) . . . . ?
C21 B106 C22 S2 -102.4(3) . . . . ?
B110 B106 C22 S2 157.9(3) . . . . ?
B111 B106 C22 S2 119.4(3) . . . . ?
B105 B106 C22 S2 -139.0(3) . . . . ?
B110 B106 C22 C21 -99.7(3) . . . . ?
B111 B106 C22 C21 -138.1(3) . . . . ?
B105 B106 C22 C21 -36.6(3) . . . . ?
C21 B103 C22 B107 -137.9(3) . . . . ?
B108 B103 C22 B107 -38.0(3) . . . . ?
B104 B103 C22 B107 -100.5(3) . . . . ?
C21 B103 C22 B111 -99.5(3) . . . . ?
B108 B103 C22 B111 0.4(4) . . . . ?
B107 B103 C22 B111 38.4(3) . . . . ?
B104 B103 C22 B111 -62.1(4) . . . . ?
C21 B103 C22 B106 -31.7(3) . . . . ?
B108 B103 C22 B106 68.2(3) . . . . ?
B107 B103 C22 B106 106.2(3) . . . . ?
B104 B103 C22 B106 5.7(4) . . . . ?
C21 B103 C22 S2 99.6(3) . . . . ?
B108 B103 C22 S2 -160.6(2) . . . . ?
B107 B103 C22 S2 -122.6(3) . . . . ?
B104 B103 C22 S2 137.0(3) . . . . ?
B108 B103 C22 C21 99.9(3) . . . . ?
B107 B103 C22 C21 137.9(3) . . . . ?
B104 B103 C22 C21 37.4(2) . . . . ?
Pd1 S2 C22 B107 17.7(4) . . . . ?
Pd1 S2 C22 B111 -64.4(3) . . . . ?
Pd1 S2 C22 B106 -136.1(2) . . . . ?
Pd1 S2 C22 B103 94.0(2) . . . . ?
Pd1 S2 C22 C21 159.07(18) . . . . ?
N2 C21 C22 B107 141.3(3) . . . . ?
B105 C21 C22 B107 -67.2(3) . . . . ?
B104 C21 C22 B107 -0.6(3) . . . . ?
B103 C21 C22 B107 39.0(3) . . . . ?
B106 C21 C22 B107 -105.9(3) . . . . ?
N2 C21 C22 B111 -151.7(3) . . . . ?
B105 C21 C22 B111 -0.2(4) . . . . ?
B104 C21 C22 B111 66.4(3) . . . . ?
B103 C21 C22 B111 106.0(3) . . . . ?
B106 C21 C22 B111 -39.0(3) . . . . ?
N2 C21 C22 B106 -112.7(3) . . . . ?
B105 C21 C22 B106 38.7(3) . . . . ?
B104 C21 C22 B106 105.4(3) . . . . ?
B103 C21 C22 B106 145.0(3) . . . . ?
N2 C21 C22 B103 102.3(3) . . . . ?
B105 C21 C22 B103 -106.3(3) . . . . ?
B104 C21 C22 B103 -39.6(3) . . . . ?
B106 C21 C22 B103 -145.0(3) . . . . ?
N2 C21 C22 S2 -8.1(4) . . . . ?
B105 C21 C22 S2 143.4(3) . . . . ?
B104 C21 C22 S2 -150.0(2) . . . . ?
B103 C21 C22 S2 -110.4(3) . . . . ?
B106 C21 C22 S2 104.6(3) . . . . ?
N2 P2 C23 C24 3.6(4) . . . . ?
C29 P2 C23 C24 134.0(4) . . . . ?
C35 P2 C23 C24 -113.3(4) . . . . ?
N2 P2 C23 C28 -175.9(3) . . . . ?
C29 P2 C23 C28 -45.4(4) . . . . ?
C35 P2 C23 C28 67.3(4) . . . . ?
C28 C23 C24 C25 -0.4(7) . . . . ?
P2 C23 C24 C25 -179.8(4) . . . . ?
C23 C24 C25 C26 -2.6(8) . . . . ?
C24 C25 C26 C27 3.2(8) . . . . ?
C25 C26 C27 C28 -0.6(8) . . . . ?
C26 C27 C28 C23 -2.4(7) . . . . ?
C24 C23 C28 C27 2.9(7) . . . . ?
P2 C23 C28 C27 -177.7(4) . . . . ?
N2 P2 C29 C30 89.9(4) . . . . ?
C23 P2 C29 C30 -36.8(4) . . . . ?
C35 P2 C29 C30 -150.1(3) . . . . ?
N2 P2 C29 C34 -79.3(4) . . . . ?
C23 P2 C29 C34 154.1(3) . . . . ?
C35 P2 C29 C34 40.7(4) . . . . ?
C34 C29 C30 C31 -1.6(6) . . . . ?
P2 C29 C30 C31 -170.7(3) . . . . ?
C29 C30 C31 C32 1.0(7) . . . . ?
C30 C31 C32 C33 0.7(8) . . . . ?
C31 C32 C33 C34 -1.8(8) . . . . ?
C32 C33 C34 C29 1.1(7) . . . . ?
C30 C29 C34 C33 0.6(6) . . . . ?
P2 C29 C34 C33 170.0(4) . . . . ?
N2 P2 C35 C36 -172.3(4) . . . . ?
C29 P2 C35 C36 60.0(4) . . . . ?
C23 P2 C35 C36 -51.6(4) . . . . ?
N2 P2 C35 C40 7.6(4) . . . . ?
C29 P2 C35 C40 -120.1(3) . . . . ?
C23 P2 C35 C40 128.3(3) . . . . ?
C40 C35 C36 C37 -0.4(7) . . . . ?
P2 C35 C36 C37 179.6(4) . . . . ?
C35 C36 C37 C38 -0.6(8) . . . . ?
C36 C37 C38 C39 1.2(8) . . . . ?
C37 C38 C39 C40 -1.0(7) . . . . ?
C38 C39 C40 C35 0.0(7) . . . . ?
C36 C35 C40 C39 0.6(6) . . . . ?
P2 C35 C40 C39 -179.4(3) . . . . ?
C49 P3 C41 C42 63.7(4) . . . . ?
C43 P3 C41 C42 175.0(3) . . . . ?
Pd1 P3 C41 C42 -48.4(4) . . . . ?
P3 C41 C42 P4 37.7(5) . . . . ?
C61 P4 C42 C41 -139.0(4) . . . . ?
C55 P4 C42 C41 111.2(4) . . . . ?
Pd1 P4 C42 C41 -12.3(4) . . . . ?
C49 P3 C43 C48 -42.2(4) . . . . ?
C41 P3 C43 C48 -154.6(4) . . . . ?
Pd1 P3 C43 C48 78.7(4) . . . . ?
C49 P3 C43 C44 139.1(4) . . . . ?
C41 P3 C43 C44 26.6(4) . . . . ?
Pd1 P3 C43 C44 -100.0(4) . . . . ?
C48 C43 C44 C45 1.0(7) . . . . ?
P3 C43 C44 C45 179.7(3) . . . . ?
C43 C44 C45 C46 -0.5(7) . . . . ?
C44 C45 C46 C47 0.3(7) . . . . ?
C45 C46 C47 C48 -0.5(7) . . . . ?
C46 C47 C48 C43 1.0(7) . . . . ?
C44 C43 C48 C47 -1.2(7) . . . . ?
P3 C43 C48 C47 -179.9(4) . . . . ?
C43 P3 C49 C54 -73.2(5) . . . . ?
C41 P3 C49 C54 40.4(5) . . . . ?
Pd1 P3 C49 C54 153.6(4) . . . . ?
C43 P3 C49 C50 108.4(4) . . . . ?
C41 P3 C49 C50 -137.9(4) . . . . ?
Pd1 P3 C49 C50 -24.7(4) . . . . ?
C54 C49 C50 C51 0.2(8) . . . . ?
P3 C49 C50 C51 178.6(4) . . . . ?
C49 C50 C51 C52 0.1(9) . . . . ?
C50 C51 C52 C53 -0.5(10) . . . . ?
C51 C52 C53 C54 0.6(11) . . . . ?
C50 C49 C54 C53 -0.1(9) . . . . ?
P3 C49 C54 C53 -178.5(5) . . . . ?
C52 C53 C54 C49 -0.2(11) . . . . ?
C61 P4 C55 C60 -53.0(4) . . . . ?
C42 P4 C55 C60 59.0(5) . . . . ?
Pd1 P4 C55 C60 -179.7(4) . . . . ?
C61 P4 C55 C56 127.8(4) . . . . ?
C42 P4 C55 C56 -120.2(4) . . . . ?
Pd1 P4 C55 C56 1.1(4) . . . . ?
C60 C55 C56 C57 1.5(7) . . . . ?
P4 C55 C56 C57 -179.3(4) . . . . ?
C55 C56 C57 C58 -0.3(8) . . . . ?
C56 C57 C58 C59 0.2(8) . . . . ?
C57 C58 C59 C60 -1.2(9) . . . . ?
C56 C55 C60 C59 -2.5(8) . . . . ?
P4 C55 C60 C59 178.3(4) . . . . ?
C58 C59 C60 C55 2.4(9) . . . . ?
C42 P4 C61 C62 -147.7(3) . . . . ?
C55 P4 C61 C62 -36.9(4) . . . . ?
Pd1 P4 C61 C62 88.8(3) . . . . ?
C42 P4 C61 C66 37.2(4) . . . . ?
C55 P4 C61 C66 148.1(3) . . . . ?
Pd1 P4 C61 C66 -86.2(3) . . . . ?
C66 C61 C62 C63 -1.6(6) . . . . ?
P4 C61 C62 C63 -176.8(3) . . . . ?
C61 C62 C63 C64 -0.3(7) . . . . ?
C62 C63 C64 C65 1.4(7) . . . . ?
C63 C64 C65 C66 -0.6(7) . . . . ?
C64 C65 C66 C61 -1.4(7) . . . . ?
C62 C61 C66 C65 2.4(6) . . . . ?
P4 C61 C66 C65 177.4(3) . . . . ?

_refine_diff_density_max         2.716
_refine_diff_density_min         -1.753
_refine_diff_density_rms         0.136

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 0.000 255 82 ' '
2 0.500 0.000 0.500 255 82 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?



####################################################################### 
# 
# 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_I2
_database_code_depnum_ccdc_archive 'CCDC 1512395'
_audit_update_record             
;
2016-10-27 deposited with the CCDC.
2017-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H28 B10 N P S'
_chemical_formula_weight         465.57

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9531(8)
_cell_length_b                   9.3607(9)
_cell_length_c                   16.1914(16)
_cell_angle_alpha                99.553(6)
_cell_angle_beta                 104.144(5)
_cell_angle_gamma                105.200(5)
_cell_volume                     1230.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1945
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      27.41

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_F_000             484
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.209
_shelx_estimated_absorpt_T_min   0.915
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9155
_exptl_absorpt_correction_T_max  0.9713
_exptl_absorpt_process_details   
;
 Sheldrick, G.M. SADABS: Program for absorption correction
 using area detector data. University of Göttingen, Germany, 1996.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker X8 Kappa APEXII'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52853
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.338
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             4989
_reflns_number_gt                4479
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BRUKER APEX2'
_computing_cell_refinement       'BRUKER APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXT-2014
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0522P)²+1.5602P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4989
_refine_ls_number_parameters     312
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_ref         0.1200
_refine_ls_wR_factor_gt          0.1160
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 1.15287(6) 0.01472(6) 0.35045(3) 0.02187(14) Uani 1 1 d . . . . .
P1 P 0.92622(6) 0.14601(5) 0.21411(3) 0.01241(13) Uani 1 1 d . . . . .
N1 N 1.0688(2) 0.25732(19) 0.19355(11) 0.0187(4) Uani 1 1 d . . . . .
B3 B 1.2049(3) 0.5331(2) 0.17793(14) 0.0159(4) Uani 1 1 d . . . . .
H3 H 1.1153 0.5204 0.1132 0.019 Uiso 1 1 calc R U . . .
B4 B 1.1575(3) 0.5635(3) 0.27768(14) 0.0176(4) Uani 1 1 d . . . . .
H4 H 1.0363 0.5730 0.2798 0.021 Uiso 1 1 calc R U . . .
B5 B 1.2653(3) 0.4734(3) 0.34922(14) 0.0174(4) Uani 1 1 d . . . . .
H5 H 1.2150 0.4231 0.3986 0.021 Uiso 1 1 calc R U . . .
B6 B 1.3792(3) 0.3873(3) 0.29327(15) 0.0194(5) Uani 1 1 d . . . . .
H6 H 1.4033 0.2792 0.3040 0.023 Uiso 1 1 calc R U . . .
B7 B 1.4157(3) 0.6221(3) 0.19914(15) 0.0185(4) Uani 1 1 d . . . . .
H7 H 1.4649 0.6687 0.1484 0.022 Uiso 1 1 calc R U . . .
B8 B 1.3035(3) 0.7105(3) 0.25497(15) 0.0201(5) Uani 1 1 d . . . . .
H8 H 1.2794 0.8177 0.2424 0.024 Uiso 1 1 calc R U . . .
B9 B 1.3407(3) 0.6732(3) 0.36161(15) 0.0202(5) Uani 1 1 d . . . . .
H9 H 1.3406 0.7564 0.4199 0.024 Uiso 1 1 calc R U . . .
B10 B 1.4777(3) 0.5636(3) 0.37116(15) 0.0216(5) Uani 1 1 d . . . . .
H10 H 1.5678 0.5740 0.4353 0.026 Uiso 1 1 calc R U . . .
B11 B 1.5236(3) 0.5330(3) 0.27070(16) 0.0220(5) Uani 1 1 d . . . . .
H11 H 1.6435 0.5216 0.2671 0.026 Uiso 1 1 calc R U . . .
B12 B 1.5018(3) 0.7112(3) 0.31320(15) 0.0222(5) Uani 1 1 d . . . . .
H12 H 1.6076 0.8189 0.3391 0.027 Uiso 1 1 calc R U . . .
C1 C 1.1857(2) 0.3938(2) 0.23787(12) 0.0144(4) Uani 1 1 d . . . . .
C2 C 1.3408(2) 0.4341(2) 0.19460(13) 0.0160(4) Uani 1 1 d . . . . .
C3 C 0.9291(2) 0.1672(2) 0.32760(12) 0.0172(4) Uani 1 1 d . . . . .
C4 C 1.0395(3) 0.1245(2) 0.38867(13) 0.0193(4) Uani 1 1 d . . . . .
C5 C 1.0571(3) 0.1706(2) 0.47848(14) 0.0264(5) Uani 1 1 d . . . . .
H5A H 1.1308 0.1418 0.5203 0.032 Uiso 1 1 calc R U . . .
C6 C 0.9676(3) 0.2579(3) 0.50618(15) 0.0324(5) Uani 1 1 d . . . . .
H6A H 0.9819 0.2899 0.5672 0.039 Uiso 1 1 calc R U . . .
C7 C 0.8576(3) 0.2995(3) 0.44666(16) 0.0317(5) Uani 1 1 d . . . . .
H7A H 0.7962 0.3587 0.4668 0.038 Uiso 1 1 calc R U . . .
C8 C 0.8373(3) 0.2546(3) 0.35770(14) 0.0248(5) Uani 1 1 d . . . . .
H8A H 0.7614 0.2827 0.3167 0.030 Uiso 1 1 calc R U . . .
C9 C 1.3414(3) 0.0805(3) 0.43870(16) 0.0348(6) Uani 1 1 d . . . . .
H9A H 1.3782 0.1924 0.4568 0.052 Uiso 1 1 calc R U . . .
H9B H 1.4236 0.0459 0.4186 0.052 Uiso 1 1 calc R U . . .
H9C H 1.3247 0.0392 0.4887 0.052 Uiso 1 1 calc R U . . .
C10 C 0.7302(2) 0.1579(2) 0.15639(12) 0.0169(4) Uani 1 1 d . . . . .
C11 C 0.5851(3) 0.0617(2) 0.16075(15) 0.0245(5) Uani 1 1 d . . . . .
H11A H 0.5876 -0.0044 0.1993 0.029 Uiso 1 1 calc R U . . .
C12 C 0.4373(3) 0.0629(3) 0.10851(16) 0.0309(5) Uani 1 1 d . . . . .
H12A H 0.3386 -0.0023 0.1114 0.037 Uiso 1 1 calc R U . . .
C13 C 0.4337(3) 0.1590(3) 0.05223(15) 0.0323(6) Uani 1 1 d . . . . .
H13 H 0.3325 0.1576 0.0155 0.039 Uiso 1 1 calc R U . . .
C14 C 0.5761(3) 0.2567(3) 0.04909(14) 0.0298(5) Uani 1 1 d . . . . .
H14 H 0.5725 0.3242 0.0114 0.036 Uiso 1 1 calc R U . . .
C15 C 0.7259(3) 0.2567(2) 0.10122(13) 0.0215(4) Uani 1 1 d . . . . .
H15 H 0.8240 0.3238 0.0989 0.026 Uiso 1 1 calc R U . . .
C16 C 0.9129(2) -0.0456(2) 0.16285(12) 0.0130(4) Uani 1 1 d . . . . .
C17 C 0.8187(2) -0.1741(2) 0.18074(13) 0.0169(4) Uani 1 1 d . . . . .
H17 H 0.7677 -0.1626 0.2253 0.020 Uiso 1 1 calc R U . . .
C18 C 0.7997(2) -0.3188(2) 0.13313(13) 0.0192(4) Uani 1 1 d . . . . .
H18 H 0.7359 -0.4063 0.1455 0.023 Uiso 1 1 calc R U . . .
C19 C 0.8729(2) -0.3365(2) 0.06780(13) 0.0185(4) Uani 1 1 d . . . . .
H19 H 0.8573 -0.4358 0.0346 0.022 Uiso 1 1 calc R U . . .
C20 C 0.9693(2) -0.2089(2) 0.05089(13) 0.0186(4) Uani 1 1 d . . . . .
H20 H 1.0209 -0.2211 0.0066 0.022 Uiso 1 1 calc R U . . .
C21 C 0.9903(2) -0.0637(2) 0.09863(13) 0.0160(4) Uani 1 1 d . . . . .
H21 H 1.0575 0.0234 0.0876 0.019 Uiso 1 1 calc R U . . .
H2 H 1.330(3) 0.355(3) 0.1453(15) 0.014(5) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C4 1.765(2) . ?
S1 C9 1.804(2) . ?
P1 N1 1.5659(17) . ?
P1 C16 1.8074(19) . ?
P1 C3 1.8081(19) . ?
P1 C10 1.817(2) . ?
N1 C1 1.368(2) . ?
B3 C2 1.710(3) . ?
B3 C1 1.748(3) . ?
B3 B8 1.760(3) . ?
B3 B4 1.765(3) . ?
B3 B7 1.771(3) . ?
B4 C1 1.718(3) . ?
B4 B9 1.776(3) . ?
B4 B5 1.786(3) . ?
B4 B8 1.788(3) . ?
B5 C1 1.721(3) . ?
B5 B9 1.773(3) . ?
B5 B6 1.775(3) . ?
B5 B10 1.785(3) . ?
B6 C2 1.705(3) . ?
B6 B10 1.759(3) . ?
B6 C1 1.767(3) . ?
B6 B11 1.772(3) . ?
B7 C2 1.693(3) . ?
B7 B8 1.773(3) . ?
B7 B12 1.777(3) . ?
B7 B11 1.780(3) . ?
B8 B9 1.787(3) . ?
B8 B12 1.793(3) . ?
B9 B12 1.788(3) . ?
B9 B10 1.789(4) . ?
B10 B11 1.769(3) . ?
B10 B12 1.792(3) . ?
B11 C2 1.702(3) . ?
B11 B12 1.775(4) . ?
C1 C2 1.688(3) . ?
C3 C4 1.405(3) . ?
C3 C8 1.414(3) . ?
C4 C5 1.403(3) . ?
C5 C6 1.381(3) . ?
C6 C7 1.383(4) . ?
C7 C8 1.384(3) . ?
C10 C15 1.389(3) . ?
C10 C11 1.399(3) . ?
C11 C12 1.390(3) . ?
C12 C13 1.383(4) . ?
C13 C14 1.378(4) . ?
C14 C15 1.399(3) . ?
C16 C17 1.394(3) . ?
C16 C21 1.395(3) . ?
C17 C18 1.388(3) . ?
C18 C19 1.384(3) . ?
C19 C20 1.389(3) . ?
C20 C21 1.388(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 S1 C9 102.61(11) . . ?
N1 P1 C16 106.82(9) . . ?
N1 P1 C3 117.86(9) . . ?
C16 P1 C3 112.16(9) . . ?
N1 P1 C10 111.76(10) . . ?
C16 P1 C10 102.00(8) . . ?
C3 P1 C10 105.17(9) . . ?
C1 N1 P1 135.32(14) . . ?
C2 B3 C1 58.43(11) . . ?
C2 B3 B8 104.55(16) . . ?
C1 B3 B8 106.71(15) . . ?
C2 B3 B4 104.48(15) . . ?
C1 B3 B4 58.56(12) . . ?
B8 B3 B4 60.95(13) . . ?
C2 B3 B7 58.18(12) . . ?
C1 B3 B7 106.68(15) . . ?
B8 B3 B7 60.26(13) . . ?
B4 B3 B7 108.77(16) . . ?
C1 B4 B3 60.22(12) . . ?
C1 B4 B9 105.89(16) . . ?
B3 B4 B9 107.39(16) . . ?
C1 B4 B5 58.78(12) . . ?
B3 B4 B5 107.84(15) . . ?
B9 B4 B5 59.68(13) . . ?
C1 B4 B8 106.79(15) . . ?
B3 B4 B8 59.40(12) . . ?
B9 B4 B8 60.20(13) . . ?
B5 B4 B8 107.96(16) . . ?
C1 B5 B9 105.93(15) . . ?
C1 B5 B6 60.72(12) . . ?
B9 B5 B6 107.59(16) . . ?
C1 B5 B10 107.02(15) . . ?
B9 B5 B10 60.39(13) . . ?
B6 B5 B10 59.25(13) . . ?
C1 B5 B4 58.64(12) . . ?
B9 B5 B4 59.88(13) . . ?
B6 B5 B4 108.33(15) . . ?
B10 B5 B4 108.40(16) . . ?
C2 B6 B10 104.50(16) . . ?
C2 B6 C1 58.14(11) . . ?
B10 B6 C1 106.11(16) . . ?
C2 B6 B11 58.59(12) . . ?
B10 B6 B11 60.14(13) . . ?
C1 B6 B11 106.59(16) . . ?
C2 B6 B5 103.93(16) . . ?
B10 B6 B5 60.66(13) . . ?
C1 B6 B5 58.13(12) . . ?
B11 B6 B5 108.39(17) . . ?
C2 B7 B3 59.10(12) . . ?
C2 B7 B8 104.72(15) . . ?
B3 B7 B8 59.57(12) . . ?
C2 B7 B12 104.48(16) . . ?
B3 B7 B12 108.21(16) . . ?
B8 B7 B12 60.68(14) . . ?
C2 B7 B11 58.62(13) . . ?
B3 B7 B11 108.48(16) . . ?
B8 B7 B11 108.59(16) . . ?
B12 B7 B11 59.87(14) . . ?
B3 B8 B7 60.17(12) . . ?
B3 B8 B9 107.10(16) . . ?
B7 B8 B9 107.22(17) . . ?
B3 B8 B4 59.65(12) . . ?
B7 B8 B4 107.68(15) . . ?
B9 B8 B4 59.58(12) . . ?
B3 B8 B12 107.96(16) . . ?
B7 B8 B12 59.76(13) . . ?
B9 B8 B12 59.92(13) . . ?
B4 B8 B12 107.86(16) . . ?
B5 B9 B4 60.43(13) . . ?
B5 B9 B8 108.58(15) . . ?
B4 B9 B8 60.23(13) . . ?
B5 B9 B12 108.43(17) . . ?
B4 B9 B12 108.59(15) . . ?
B8 B9 B12 60.19(13) . . ?
B5 B9 B10 60.14(13) . . ?
B4 B9 B10 108.63(16) . . ?
B8 B9 B10 108.39(16) . . ?
B12 B9 B10 60.11(14) . . ?
B6 B10 B11 60.28(13) . . ?
B6 B10 B5 60.10(13) . . ?
B11 B10 B5 108.06(16) . . ?
B6 B10 B9 107.54(16) . . ?
B11 B10 B9 107.49(16) . . ?
B5 B10 B9 59.47(13) . . ?
B6 B10 B12 108.08(16) . . ?
B11 B10 B12 59.78(13) . . ?
B5 B10 B12 107.75(17) . . ?
B9 B10 B12 59.91(13) . . ?
C2 B11 B10 104.19(16) . . ?
C2 B11 B6 58.74(12) . . ?
B10 B11 B6 59.58(13) . . ?
C2 B11 B12 104.20(16) . . ?
B10 B11 B12 60.73(14) . . ?
B6 B11 B12 108.29(16) . . ?
C2 B11 B7 58.16(12) . . ?
B10 B11 B7 108.31(17) . . ?
B6 B11 B7 107.87(16) . . ?
B12 B11 B7 59.97(13) . . ?
B11 B12 B7 60.15(13) . . ?
B11 B12 B9 107.30(16) . . ?
B7 B12 B9 107.04(16) . . ?
B11 B12 B10 59.48(14) . . ?
B7 B12 B10 107.46(16) . . ?
B9 B12 B10 59.97(13) . . ?
B11 B12 B8 107.91(16) . . ?
B7 B12 B8 59.56(13) . . ?
B9 B12 B8 59.89(13) . . ?
B10 B12 B8 108.04(16) . . ?
N1 C1 C2 113.01(15) . . ?
N1 C1 B4 127.51(17) . . ?
C2 C1 B4 107.54(14) . . ?
N1 C1 B5 129.31(16) . . ?
C2 C1 B5 107.03(14) . . ?
B4 C1 B5 62.58(13) . . ?
N1 C1 B3 114.80(16) . . ?
C2 C1 B3 59.67(11) . . ?
B4 C1 B3 61.23(12) . . ?
B5 C1 B3 111.68(15) . . ?
N1 C1 B6 117.02(17) . . ?
C2 C1 B6 59.07(12) . . ?
B4 C1 B6 111.83(15) . . ?
B5 C1 B6 61.15(12) . . ?
B3 C1 B6 110.32(14) . . ?
C1 C2 B7 113.21(15) . . ?
C1 C2 B11 113.65(15) . . ?
B7 C2 B11 63.22(13) . . ?
C1 C2 B6 62.79(12) . . ?
B7 C2 B6 115.31(16) . . ?
B11 C2 B6 62.68(13) . . ?
C1 C2 B3 61.91(12) . . ?
B7 C2 B3 62.72(13) . . ?
B11 C2 B3 115.25(16) . . ?
B6 C2 B3 115.32(15) . . ?
C4 C3 C8 119.43(18) . . ?
C4 C3 P1 122.22(15) . . ?
C8 C3 P1 117.34(16) . . ?
C5 C4 C3 119.25(19) . . ?
C5 C4 S1 121.64(17) . . ?
C3 C4 S1 119.11(15) . . ?
C6 C5 C4 120.1(2) . . ?
C5 C6 C7 121.2(2) . . ?
C6 C7 C8 119.8(2) . . ?
C7 C8 C3 120.3(2) . . ?
C15 C10 C11 119.85(19) . . ?
C15 C10 P1 118.39(16) . . ?
C11 C10 P1 121.55(16) . . ?
C12 C11 C10 119.9(2) . . ?
C13 C12 C11 120.0(2) . . ?
C14 C13 C12 120.4(2) . . ?
C13 C14 C15 120.2(2) . . ?
C10 C15 C14 119.6(2) . . ?
C17 C16 C21 119.70(17) . . ?
C17 C16 P1 122.16(14) . . ?
C21 C16 P1 117.96(14) . . ?
C18 C17 C16 119.75(18) . . ?
C19 C18 C17 120.51(18) . . ?
C18 C19 C20 119.91(18) . . ?
C21 C20 C19 120.06(18) . . ?
C20 C21 C16 120.04(18) . . ?

_refine_diff_density_max         1.153
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.063


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_L2L2
_database_code_depnum_ccdc_archive 'CCDC 1512399'
_audit_update_record             
;
2016-10-27 deposited with the CCDC.
2017-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H54 B20 N2 P2 S4'
_chemical_formula_weight         993.25

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9947(12)
_cell_length_b                   15.9662(15)
_cell_length_c                   16.0932(16)
_cell_angle_alpha                108.061(5)
_cell_angle_beta                 108.609(5)
_cell_angle_gamma                105.405(5)
_cell_volume                     2539.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1913
_cell_measurement_theta_min      2.495
_cell_measurement_theta_max      27.085

_exptl_crystal_description       Plate
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_F_000             1028
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.286
_shelx_estimated_absorpt_T_min   0.916
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9165
_exptl_absorpt_correction_T_max  0.9802
_exptl_absorpt_process_details   
;
 Sheldrick, G.M. SADABS: Program for absorption correction
 using area detector data. University of Göttingen, Germany, 1996.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54384
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.467
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10369
_reflns_number_gt                8547
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BRUKER APEX2'
_computing_cell_refinement       'BRUKER APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXT-2014
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0388P)²+2.2445P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10369
_refine_ls_number_parameters     633
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.0941
_refine_ls_wR_factor_gt          0.0874
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.60939(5) 0.01416(3) 0.80568(3) 0.01501(11) Uani 1 1 d . . . . .
S2 S 0.32676(5) 0.34443(4) 0.83628(4) 0.02488(13) Uani 1 1 d . . . . .
S3 S 0.44895(4) -0.06960(3) 0.67770(3) 0.01431(11) Uani 1 1 d . . . . .
S4 S -0.06684(5) -0.18800(4) 0.76595(4) 0.02659(13) Uani 1 1 d . . . . .
P1 P 0.55552(4) 0.27195(3) 0.83032(3) 0.00951(10) Uani 1 1 d . . . . .
P2 P 0.15588(4) -0.24798(3) 0.71173(3) 0.01108(10) Uani 1 1 d . . . . .
N1 N 0.67000(15) 0.23896(11) 0.86082(11) 0.0117(3) Uani 1 1 d . . . . .
N2 N 0.28841(15) -0.23855(11) 0.70977(11) 0.0147(3) Uani 1 1 d . . . . .
B3 B 0.8499(2) 0.17395(15) 0.87704(15) 0.0138(4) Uani 1 1 d . . . . .
H3 H 0.8645 0.1812 0.9516 0.017 Uiso 1 1 calc R U . . .
B4 B 0.8629(2) 0.07586(16) 0.79423(16) 0.0158(4) Uani 1 1 d . . . . .
H4 H 0.8913 0.0211 0.8148 0.019 Uiso 1 1 calc R U . . .
B5 B 0.7447(2) 0.04468(15) 0.67702(15) 0.0137(4) Uani 1 1 d . . . . .
H5 H 0.6934 -0.0312 0.6190 0.016 Uiso 1 1 calc R U . . .
B6 B 0.6659(2) 0.12488(14) 0.69214(14) 0.0116(4) Uani 1 1 d . . . . .
H6 H 0.5607 0.1002 0.6462 0.014 Uiso 1 1 calc R U . . .
B7 B 0.9762(2) 0.19546(16) 0.84047(16) 0.0178(5) Uani 1 1 d . . . . .
H7 H 1.0790 0.2191 0.8917 0.021 Uiso 1 1 calc R U . . .
B8 B 0.9095(2) 0.11557(16) 0.71437(16) 0.0163(4) Uani 1 1 d . . . . .
H8 H 0.9685 0.0870 0.6813 0.020 Uiso 1 1 calc R U . . .
B9 B 0.7847(2) 0.14418(15) 0.64898(16) 0.0137(4) Uani 1 1 d . . . . .
H9 H 0.7598 0.1333 0.5721 0.016 Uiso 1 1 calc R U . . .
B10 B 0.7796(2) 0.24429(14) 0.73317(15) 0.0126(4) Uani 1 1 d . . . . .
H10 H 0.7518 0.2984 0.7109 0.015 Uiso 1 1 calc R U . . .
B11 B 0.8973(2) 0.27540(15) 0.85181(15) 0.0137(4) Uani 1 1 d . . . . .
H11 H 0.9496 0.3509 0.9106 0.016 Uiso 1 1 calc R U . . .
B12 B 0.9303(2) 0.23758(15) 0.74953(16) 0.0161(4) Uani 1 1 d . . . . .
H12 H 1.0035 0.2888 0.7395 0.019 Uiso 1 1 calc R U . . .
B103 B 0.3071(2) -0.26414(15) 0.53887(15) 0.0133(4) Uani 1 1 d . . . . .
H103 H 0.2307 -0.2396 0.5087 0.016 Uiso 1 1 calc R U . . .
B104 B 0.4510(2) -0.23311(15) 0.52322(15) 0.0143(4) Uani 1 1 d . . . . .
H104 H 0.4682 -0.1919 0.4802 0.017 Uiso 1 1 calc R U . . .
B105 B 0.5766(2) -0.21445(15) 0.63180(16) 0.0137(4) Uani 1 1 d . . . . .
H105 H 0.6775 -0.1607 0.6617 0.016 Uiso 1 1 calc R U . . .
B106 B 0.5036(2) -0.23616(14) 0.70879(15) 0.0125(4) Uani 1 1 d . . . . .
H106 H 0.5558 -0.1934 0.7897 0.015 Uiso 1 1 calc R U . . .
B107 B 0.2697(2) -0.37710(15) 0.54468(15) 0.0150(4) Uani 1 1 d . . . . .
H107 H 0.1681 -0.4298 0.5147 0.018 Uiso 1 1 calc R U . . .
B108 B 0.3382(2) -0.35452(16) 0.46605(16) 0.0158(4) Uani 1 1 d . . . . .
H108 H 0.2810 -0.3931 0.3851 0.019 Uiso 1 1 calc R U . . .
B109 B 0.5073(2) -0.32489(15) 0.52448(16) 0.0156(4) Uani 1 1 d . . . . .
H109 H 0.5623 -0.3448 0.4825 0.019 Uiso 1 1 calc R U . . .
B110 B 0.5428(2) -0.32515(15) 0.64122(15) 0.0144(4) Uani 1 1 d . . . . .
H110 H 0.6228 -0.3440 0.6773 0.017 Uiso 1 1 calc R U . . .
B111 B 0.3969(2) -0.36027(14) 0.65221(15) 0.0140(4) Uani 1 1 d . . . . .
H111 H 0.3822 -0.4025 0.6948 0.017 Uiso 1 1 calc R U . . .
B112 B 0.3962(2) -0.41346(15) 0.53721(16) 0.0159(4) Uani 1 1 d . . . . .
H112 H 0.3786 -0.4913 0.5031 0.019 Uiso 1 1 calc R U . . .
C1 C 0.73922(17) 0.21235(12) 0.81396(13) 0.0107(4) Uani 1 1 d . . . . .
C2 C 0.72044(17) 0.08368(12) 0.77619(13) 0.0118(4) Uani 1 1 d . . . . .
C3 C 0.51418(17) 0.29395(12) 0.93123(12) 0.0110(4) Uani 1 1 d . . . . .
C4 C 0.41891(18) 0.32898(13) 0.93562(13) 0.0148(4) Uani 1 1 d . . . . .
C5 C 0.39609(19) 0.34717(15) 1.01763(14) 0.0186(4) Uani 1 1 d . . . . .
H5A H 0.3330 0.3716 1.0218 0.022 Uiso 1 1 calc R U . . .
C6 C 0.46435(19) 0.33006(15) 1.09321(14) 0.0192(4) Uani 1 1 d . . . . .
H6A H 0.4479 0.3431 1.1488 0.023 Uiso 1 1 calc R U . . .
C7 C 0.55654(19) 0.29407(14) 1.08866(14) 0.0178(4) Uani 1 1 d . . . . .
H7A H 0.6027 0.2819 1.1405 0.021 Uiso 1 1 calc R U . . .
C8 C 0.58046(18) 0.27613(13) 1.00764(13) 0.0137(4) Uani 1 1 d . . . . .
H8A H 0.6433 0.2512 1.0041 0.016 Uiso 1 1 calc R U . . .
C9 C 0.2836(2) 0.43893(15) 0.89223(16) 0.0255(5) Uani 1 1 d . . . . .
H9A H 0.2161 0.4131 0.9104 0.038 Uiso 1 1 calc R U . . .
H9B H 0.2520 0.4651 0.8463 0.038 Uiso 1 1 calc R U . . .
H9C H 0.3593 0.4903 0.9505 0.038 Uiso 1 1 calc R U . . .
C10 C 0.61142(18) 0.38372(13) 0.82000(13) 0.0126(4) Uani 1 1 d . . . . .
C11 C 0.73628(18) 0.44930(13) 0.88898(14) 0.0153(4) Uani 1 1 d . . . . .
H11A H 0.7828 0.4351 0.9389 0.018 Uiso 1 1 calc R U . . .
C12 C 0.7924(2) 0.53480(14) 0.88480(15) 0.0199(4) Uani 1 1 d . . . . .
H12A H 0.8763 0.5799 0.9330 0.024 Uiso 1 1 calc R U . . .
C13 C 0.7267(2) 0.55474(14) 0.81065(15) 0.0215(4) Uani 1 1 d . . . . .
H13 H 0.7669 0.6120 0.8062 0.026 Uiso 1 1 calc R U . . .
C14 C 0.6025(2) 0.49117(14) 0.74318(15) 0.0211(4) Uani 1 1 d . . . . .
H14 H 0.5568 0.5054 0.6930 0.025 Uiso 1 1 calc R U . . .
C15 C 0.54409(19) 0.40654(14) 0.74838(14) 0.0172(4) Uani 1 1 d . . . . .
H15 H 0.4578 0.3640 0.7029 0.021 Uiso 1 1 calc R U . . .
C16 C 0.40871(17) 0.18606(13) 0.72411(13) 0.0129(4) Uani 1 1 d . . . . .
C17 C 0.38714(19) 0.17894(14) 0.63142(14) 0.0179(4) Uani 1 1 d . . . . .
H17 H 0.4506 0.2209 0.6227 0.022 Uiso 1 1 calc R U . . .
C18 C 0.2731(2) 0.11073(17) 0.55169(15) 0.0286(5) Uani 1 1 d . . . . .
H18 H 0.2578 0.1068 0.4887 0.034 Uiso 1 1 calc R U . . .
C19 C 0.1822(2) 0.04875(16) 0.56397(17) 0.0319(6) Uani 1 1 d . . . . .
H19 H 0.1046 0.0019 0.5091 0.038 Uiso 1 1 calc R U . . .
C20 C 0.2027(2) 0.05394(15) 0.65499(17) 0.0281(5) Uani 1 1 d . . . . .
H20 H 0.1394 0.0107 0.6627 0.034 Uiso 1 1 calc R U . . .
C21 C 0.31604(19) 0.12252(13) 0.73558(15) 0.0188(4) Uani 1 1 d . . . . .
H21 H 0.3304 0.1261 0.7984 0.023 Uiso 1 1 calc R U . . .
C101 C 0.33631(17) -0.27621(12) 0.65003(13) 0.0121(4) Uani 1 1 d . . . . .
C102 C 0.45208(17) -0.18528(12) 0.63316(13) 0.0114(4) Uani 1 1 d . . . . .
C103 C 0.19096(18) -0.13349(13) 0.80689(13) 0.0143(4) Uani 1 1 d . . . . .
C104 C 0.09777(19) -0.10773(14) 0.83048(14) 0.0209(4) Uani 1 1 d . . . . .
C105 C 0.1370(2) -0.01664(16) 0.90464(16) 0.0302(5) Uani 1 1 d . . . . .
H10A H 0.0748 0.0019 0.9206 0.036 Uiso 1 1 calc R U . . .
C106 C 0.2653(2) 0.04677(15) 0.95498(16) 0.0301(5) Uani 1 1 d . . . . .
H10B H 0.2902 0.1085 1.0047 0.036 Uiso 1 1 calc R U . . .
C107 C 0.3565(2) 0.02096(14) 0.93348(15) 0.0239(5) Uani 1 1 d . . . . .
H10C H 0.4446 0.0642 0.9689 0.029 Uiso 1 1 calc R U . . .
C108 C 0.31954(19) -0.06858(14) 0.85973(14) 0.0185(4) Uani 1 1 d . . . . .
H10D H 0.3831 -0.0860 0.8450 0.022 Uiso 1 1 calc R U . . .
C109 C -0.1218(2) -0.16168(16) 0.85903(16) 0.0277(5) Uani 1 1 d . . . . .
H10E H -0.0622 -0.1615 0.9173 0.042 Uiso 1 1 calc R U . . .
H10F H -0.2078 -0.2109 0.8355 0.042 Uiso 1 1 calc R U . . .
H10G H -0.1254 -0.0983 0.8749 0.042 Uiso 1 1 calc R U . . .
C110 C 0.10070(17) -0.34186(13) 0.74695(13) 0.0129(4) Uani 1 1 d . . . . .
C111 C 0.06382(19) -0.43750(14) 0.68447(14) 0.0171(4) Uani 1 1 d . . . . .
H11B H 0.0624 -0.4529 0.6221 0.021 Uiso 1 1 calc R U . . .
C112 C 0.0292(2) -0.51009(14) 0.71282(15) 0.0210(4) Uani 1 1 d . . . . .
H11C H 0.0014 -0.5754 0.6692 0.025 Uiso 1 1 calc R U . . .
C113 C 0.03519(19) -0.48744(15) 0.80461(16) 0.0217(4) Uani 1 1 d . . . . .
H113 H 0.0105 -0.5373 0.8238 0.026 Uiso 1 1 calc R U . . .
C114 C 0.07701(19) -0.39230(15) 0.86887(15) 0.0211(4) Uani 1 1 d . . . . .
H114 H 0.0843 -0.3769 0.9329 0.025 Uiso 1 1 calc R U . . .
C115 C 0.10807(18) -0.31985(14) 0.83999(14) 0.0167(4) Uani 1 1 d . . . . .
H115 H 0.1345 -0.2548 0.8836 0.020 Uiso 1 1 calc R U . . .
C116 C 0.02896(18) -0.26833(13) 0.60079(13) 0.0140(4) Uani 1 1 d . . . . .
C117 C 0.05685(19) -0.20327(14) 0.56135(14) 0.0171(4) Uani 1 1 d . . . . .
H117 H 0.1370 -0.1490 0.5954 0.021 Uiso 1 1 calc R U . . .
C118 C -0.0319(2) -0.21762(15) 0.47288(15) 0.0211(4) Uani 1 1 d . . . . .
H118 H -0.0126 -0.1735 0.4461 0.025 Uiso 1 1 calc R U . . .
C119 C -0.1490(2) -0.29667(15) 0.42345(14) 0.0222(4) Uani 1 1 d . . . . .
H119 H -0.2094 -0.3071 0.3622 0.027 Uiso 1 1 calc R U . . .
C120 C -0.1784(2) -0.36006(15) 0.46257(15) 0.0230(5) Uani 1 1 d . . . . .
H120 H -0.2596 -0.4133 0.4288 0.028 Uiso 1 1 calc R U . . .
C121 C -0.09007(19) -0.34671(13) 0.55122(14) 0.0183(4) Uani 1 1 d . . . . .
H121 H -0.1106 -0.3907 0.5779 0.022 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
S1 C2 1.7822(19) . ?
S1 S3 2.0320(7) . ?
S2 C4 1.7607(19) . ?
S2 C9 1.796(2) . ?
S3 C102 1.7776(18) . ?
S4 C104 1.772(2) . ?
S4 C109 1.801(2) . ?
P1 N1 1.5870(16) . ?
P1 C16 1.8016(19) . ?
P1 C3 1.8053(18) . ?
P1 C10 1.8113(19) . ?
P2 N2 1.5679(17) . ?
P2 C110 1.8014(19) . ?
P2 C116 1.8038(19) . ?
P2 C103 1.8189(19) . ?
N1 C1 1.352(2) . ?
N2 C101 1.339(2) . ?
B3 C2 1.696(3) . ?
B3 C1 1.768(3) . ?
B3 B7 1.782(3) . ?
B3 B11 1.782(3) . ?
B3 B4 1.795(3) . ?
B4 C2 1.686(3) . ?
B4 B8 1.772(3) . ?
B4 B7 1.772(3) . ?
B4 B5 1.776(3) . ?
B5 C2 1.672(3) . ?
B5 B9 1.771(3) . ?
B5 B8 1.783(3) . ?
B5 B6 1.786(3) . ?
B6 C2 1.705(3) . ?
B6 C1 1.765(3) . ?
B6 B9 1.772(3) . ?
B6 B10 1.787(3) . ?
B7 B11 1.779(3) . ?
B7 B12 1.786(3) . ?
B7 B8 1.789(3) . ?
B8 B12 1.773(3) . ?
B8 B9 1.792(3) . ?
B9 B10 1.777(3) . ?
B9 B12 1.792(3) . ?
B10 C1 1.693(3) . ?
B10 B12 1.780(3) . ?
B10 B11 1.790(3) . ?
B11 C1 1.688(3) . ?
B11 B12 1.777(3) . ?
B103 C102 1.697(3) . ?
B103 B108 1.764(3) . ?
B103 B107 1.779(3) . ?
B103 B104 1.786(3) . ?
B103 C101 1.792(3) . ?
B104 C102 1.690(3) . ?
B104 B109 1.771(3) . ?
B104 B108 1.772(3) . ?
B104 B105 1.780(3) . ?
B105 C102 1.683(3) . ?
B105 B110 1.771(3) . ?
B105 B109 1.789(3) . ?
B105 B106 1.794(3) . ?
B106 C102 1.710(3) . ?
B106 C101 1.750(3) . ?
B106 B110 1.773(3) . ?
B106 B111 1.784(3) . ?
B107 C101 1.693(3) . ?
B107 B112 1.787(3) . ?
B107 B108 1.787(3) . ?
B107 B111 1.790(3) . ?
B108 B112 1.785(3) . ?
B108 B109 1.794(3) . ?
B109 B112 1.781(3) . ?
B109 B110 1.791(3) . ?
B110 B111 1.773(3) . ?
B110 B112 1.795(3) . ?
B111 C101 1.692(3) . ?
B111 B112 1.777(3) . ?
C1 C2 1.880(2) . ?
C3 C8 1.392(3) . ?
C3 C4 1.411(3) . ?
C4 C5 1.391(3) . ?
C5 C6 1.383(3) . ?
C6 C7 1.386(3) . ?
C7 C8 1.384(3) . ?
C10 C15 1.391(3) . ?
C10 C11 1.399(3) . ?
C11 C12 1.385(3) . ?
C12 C13 1.384(3) . ?
C13 C14 1.382(3) . ?
C14 C15 1.389(3) . ?
C16 C17 1.392(3) . ?
C16 C21 1.395(3) . ?
C17 C18 1.387(3) . ?
C18 C19 1.376(4) . ?
C19 C20 1.377(4) . ?
C20 C21 1.390(3) . ?
C101 C102 1.877(3) . ?
C103 C108 1.394(3) . ?
C103 C104 1.407(3) . ?
C104 C105 1.401(3) . ?
C105 C106 1.385(3) . ?
C106 C107 1.370(3) . ?
C107 C108 1.387(3) . ?
C110 C111 1.394(3) . ?
C110 C115 1.395(3) . ?
C111 C112 1.385(3) . ?
C112 C113 1.380(3) . ?
C113 C114 1.385(3) . ?
C114 C115 1.381(3) . ?
C116 C121 1.395(3) . ?
C116 C117 1.398(3) . ?
C117 C118 1.383(3) . ?
C118 C119 1.386(3) . ?
C119 C120 1.376(3) . ?
C120 C121 1.389(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 S1 S3 104.94(6) . . ?
C4 S2 C9 103.05(10) . . ?
C102 S3 S1 106.92(6) . . ?
C104 S4 C109 101.93(10) . . ?
N1 P1 C16 117.64(8) . . ?
N1 P1 C3 103.90(8) . . ?
C16 P1 C3 105.73(9) . . ?
N1 P1 C10 110.12(8) . . ?
C16 P1 C10 110.03(9) . . ?
C3 P1 C10 108.86(8) . . ?
N2 P2 C110 110.12(9) . . ?
N2 P2 C116 116.09(9) . . ?
C110 P2 C116 108.95(9) . . ?
N2 P2 C103 104.60(9) . . ?
C110 P2 C103 108.20(9) . . ?
C116 P2 C103 108.54(9) . . ?
C1 N1 P1 130.98(13) . . ?
C101 N2 P2 140.34(14) . . ?
C2 B3 C1 65.68(11) . . ?
C2 B3 B7 104.72(15) . . ?
C1 B3 B7 105.98(15) . . ?
C2 B3 B11 108.24(15) . . ?
C1 B3 B11 56.76(11) . . ?
B7 B3 B11 59.87(12) . . ?
C2 B3 B4 57.66(11) . . ?
C1 B3 B4 111.17(15) . . ?
B7 B3 B4 59.40(12) . . ?
B11 B3 B4 108.28(15) . . ?
C2 B4 B8 105.03(15) . . ?
C2 B4 B7 105.58(15) . . ?
B8 B4 B7 60.65(13) . . ?
C2 B4 B5 57.71(11) . . ?
B8 B4 B5 60.34(12) . . ?
B7 B4 B5 108.44(16) . . ?
C2 B4 B3 58.21(11) . . ?
B8 B4 B3 107.42(15) . . ?
B7 B4 B3 59.94(12) . . ?
B5 B4 B3 105.87(15) . . ?
C2 B5 B9 105.92(14) . . ?
C2 B5 B4 58.44(12) . . ?
B9 B5 B4 108.28(15) . . ?
C2 B5 B8 105.11(15) . . ?
B9 B5 B8 60.57(12) . . ?
B4 B5 B8 59.73(12) . . ?
C2 B5 B6 58.96(11) . . ?
B9 B5 B6 59.76(12) . . ?
B4 B5 B6 107.04(14) . . ?
B8 B5 B6 107.49(15) . . ?
C2 B6 C1 65.57(11) . . ?
C2 B6 B9 104.48(15) . . ?
C1 B6 B9 105.99(14) . . ?
C2 B6 B5 57.19(11) . . ?
C1 B6 B5 110.90(14) . . ?
B9 B6 B5 59.69(12) . . ?
C2 B6 B10 108.23(14) . . ?
C1 B6 B10 56.92(11) . . ?
B9 B6 B10 59.89(12) . . ?
B5 B6 B10 108.54(15) . . ?
B4 B7 B11 109.47(15) . . ?
B4 B7 B3 60.67(12) . . ?
B11 B7 B3 60.08(12) . . ?
B4 B7 B12 107.67(15) . . ?
B11 B7 B12 59.80(12) . . ?
B3 B7 B12 106.84(15) . . ?
B4 B7 B8 59.67(12) . . ?
B11 B7 B8 107.96(16) . . ?
B3 B7 B8 107.22(15) . . ?
B12 B7 B8 59.47(12) . . ?
B4 B8 B12 108.24(15) . . ?
B4 B8 B5 59.93(12) . . ?
B12 B8 B5 107.97(15) . . ?
B4 B8 B7 59.68(12) . . ?
B12 B8 B7 60.17(13) . . ?
B5 B8 B7 107.36(15) . . ?
B4 B8 B9 107.48(15) . . ?
B12 B8 B9 60.32(12) . . ?
B5 B8 B9 59.37(12) . . ?
B7 B8 B9 107.68(15) . . ?
B5 B9 B6 60.55(12) . . ?
B5 B9 B10 109.71(15) . . ?
B6 B9 B10 60.48(11) . . ?
B5 B9 B12 107.71(15) . . ?
B6 B9 B12 107.14(15) . . ?
B10 B9 B12 59.84(12) . . ?
B5 B9 B8 60.06(12) . . ?
B6 B9 B8 107.70(15) . . ?
B10 B9 B8 108.21(15) . . ?
B12 B9 B8 59.32(12) . . ?
C1 B10 B9 108.97(14) . . ?
C1 B10 B12 106.82(15) . . ?
B9 B10 B12 60.50(12) . . ?
C1 B10 B6 60.89(11) . . ?
B9 B10 B6 59.63(11) . . ?
B12 B10 B6 106.99(15) . . ?
C1 B10 B11 57.88(11) . . ?
B9 B10 B11 107.84(15) . . ?
B12 B10 B11 59.70(12) . . ?
B6 B10 B11 105.96(14) . . ?
C1 B11 B12 107.18(14) . . ?
C1 B11 B7 109.70(15) . . ?
B12 B11 B7 60.30(13) . . ?
C1 B11 B3 61.20(11) . . ?
B12 B11 B3 107.20(15) . . ?
B7 B11 B3 60.05(12) . . ?
C1 B11 B10 58.17(11) . . ?
B12 B11 B10 59.85(12) . . ?
B7 B11 B10 108.24(15) . . ?
B3 B11 B10 106.57(14) . . ?
B8 B12 B11 108.75(16) . . ?
B8 B12 B10 108.92(15) . . ?
B11 B12 B10 60.45(12) . . ?
B8 B12 B7 60.36(13) . . ?
B11 B12 B7 59.90(12) . . ?
B10 B12 B7 108.40(15) . . ?
B8 B12 B9 60.36(12) . . ?
B11 B12 B9 107.77(15) . . ?
B10 B12 B9 59.66(12) . . ?
B7 B12 B9 107.86(15) . . ?
C102 B103 B108 105.44(15) . . ?
C102 B103 B107 108.29(14) . . ?
B108 B103 B107 60.59(12) . . ?
C102 B103 B104 57.97(11) . . ?
B108 B103 B104 59.89(12) . . ?
B107 B103 B104 109.23(15) . . ?
C102 B103 C101 65.03(11) . . ?
B108 B103 C101 106.27(15) . . ?
B107 B103 C101 56.61(11) . . ?
B104 B103 C101 110.97(15) . . ?
C102 B104 B109 105.27(15) . . ?
C102 B104 B108 105.40(15) . . ?
B109 B104 B108 60.82(12) . . ?
C102 B104 B105 57.94(11) . . ?
B109 B104 B105 60.48(12) . . ?
B108 B104 B105 108.64(15) . . ?
C102 B104 B103 58.37(11) . . ?
B109 B104 B103 107.34(15) . . ?
B108 B104 B103 59.44(12) . . ?
B105 B104 B103 106.19(15) . . ?
C102 B105 B110 105.56(15) . . ?
C102 B105 B104 58.34(11) . . ?
B110 B105 B104 107.79(15) . . ?
C102 B105 B109 104.82(15) . . ?
B110 B105 B109 60.39(12) . . ?
B104 B105 B109 59.51(12) . . ?
C102 B105 B106 58.81(11) . . ?
B110 B105 B106 59.65(12) . . ?
B104 B105 B106 106.69(15) . . ?
B109 B105 B106 107.21(15) . . ?
C102 B106 C101 65.70(11) . . ?
C102 B106 B110 104.32(15) . . ?
C101 B106 B110 106.28(14) . . ?
C102 B106 B111 108.23(14) . . ?
C101 B106 B111 57.18(11) . . ?
B110 B106 B111 59.79(12) . . ?
C102 B106 B105 57.35(11) . . ?
C101 B106 B105 111.41(14) . . ?
B110 B106 B105 59.53(12) . . ?
B111 B106 B105 108.50(15) . . ?
C101 B107 B103 62.07(11) . . ?
C101 B107 B112 106.88(15) . . ?
B103 B107 B112 106.48(15) . . ?
C101 B107 B108 109.62(15) . . ?
B103 B107 B108 59.30(12) . . ?
B112 B107 B108 59.94(13) . . ?
C101 B107 B111 58.05(11) . . ?
B103 B107 B111 106.77(14) . . ?
B112 B107 B111 59.59(12) . . ?
B108 B107 B111 107.66(15) . . ?
B103 B108 B104 60.68(12) . . ?
B103 B108 B112 107.16(15) . . ?
B104 B108 B112 107.81(15) . . ?
B103 B108 B107 60.11(12) . . ?
B104 B108 B107 109.48(15) . . ?
B112 B108 B107 60.01(12) . . ?
B103 B108 B109 107.32(15) . . ?
B104 B108 B109 59.56(12) . . ?
B112 B108 B109 59.66(12) . . ?
B107 B108 B109 108.21(15) . . ?
B104 B109 B112 108.07(16) . . ?
B104 B109 B105 60.01(12) . . ?
B112 B109 B105 108.03(15) . . ?
B104 B109 B110 107.32(15) . . ?
B112 B109 B110 60.35(12) . . ?
B105 B109 B110 59.31(12) . . ?
B104 B109 B108 59.62(12) . . ?
B112 B109 B108 59.94(12) . . ?
B105 B109 B108 107.32(15) . . ?
B110 B109 B108 107.36(15) . . ?
B105 B110 B106 60.82(12) . . ?
B105 B110 B111 110.06(15) . . ?
B106 B110 B111 60.43(12) . . ?
B105 B110 B109 60.30(12) . . ?
B106 B110 B109 108.05(15) . . ?
B111 B110 B109 108.42(15) . . ?
B105 B110 B112 108.18(15) . . ?
B106 B110 B112 107.15(15) . . ?
B111 B110 B112 59.73(12) . . ?
B109 B110 B112 59.55(12) . . ?
C101 B111 B110 108.86(15) . . ?
C101 B111 B112 107.38(15) . . ?
B110 B111 B112 60.74(12) . . ?
C101 B111 B106 60.39(11) . . ?
B110 B111 B106 59.78(12) . . ?
B112 B111 B106 107.44(15) . . ?
C101 B111 B107 58.11(11) . . ?
B110 B111 B107 108.27(15) . . ?
B112 B111 B107 60.13(12) . . ?
B106 B111 B107 105.95(14) . . ?
B111 B112 B109 108.70(14) . . ?
B111 B112 B108 108.30(15) . . ?
B109 B112 B108 60.40(12) . . ?
B111 B112 B107 60.29(12) . . ?
B109 B112 B107 108.83(15) . . ?
B108 B112 B107 60.05(12) . . ?
B111 B112 B110 59.52(12) . . ?
B109 B112 B110 60.10(12) . . ?
B108 B112 B110 107.53(15) . . ?
B107 B112 B110 107.44(15) . . ?
N1 C1 B11 124.43(15) . . ?
N1 C1 B10 131.52(16) . . ?
B11 C1 B10 63.94(12) . . ?
N1 C1 B6 122.25(15) . . ?
B11 C1 B6 111.59(14) . . ?
B10 C1 B6 62.19(11) . . ?
N1 C1 B3 112.73(15) . . ?
B11 C1 B3 62.04(12) . . ?
B10 C1 B3 111.64(14) . . ?
B6 C1 B3 104.28(13) . . ?
N1 C1 C2 116.12(14) . . ?
B11 C1 C2 104.25(13) . . ?
B10 C1 C2 104.62(13) . . ?
B6 C1 C2 55.66(10) . . ?
B3 C1 C2 55.30(10) . . ?
B5 C2 B4 63.85(12) . . ?
B5 C2 B3 115.56(15) . . ?
B4 C2 B3 64.13(12) . . ?
B5 C2 B6 63.85(12) . . ?
B4 C2 B6 115.28(15) . . ?
B3 C2 B6 110.28(14) . . ?
B5 C2 S1 126.41(12) . . ?
B4 C2 S1 121.24(13) . . ?
B3 C2 S1 111.94(13) . . ?
B6 C2 S1 119.56(13) . . ?
B5 C2 C1 110.75(13) . . ?
B4 C2 C1 110.97(13) . . ?
B3 C2 C1 59.02(10) . . ?
B6 C2 C1 58.78(10) . . ?
S1 C2 C1 114.09(11) . . ?
C8 C3 C4 119.31(17) . . ?
C8 C3 P1 118.08(14) . . ?
C4 C3 P1 122.60(14) . . ?
C5 C4 C3 118.93(17) . . ?
C5 C4 S2 121.05(15) . . ?
C3 C4 S2 119.97(14) . . ?
C6 C5 C4 120.69(18) . . ?
C5 C6 C7 120.69(18) . . ?
C8 C7 C6 119.12(18) . . ?
C7 C8 C3 121.24(18) . . ?
C15 C10 C11 118.95(17) . . ?
C15 C10 P1 125.91(14) . . ?
C11 C10 P1 115.07(14) . . ?
C12 C11 C10 120.34(18) . . ?
C13 C12 C11 120.18(19) . . ?
C14 C13 C12 119.86(19) . . ?
C13 C14 C15 120.32(19) . . ?
C14 C15 C10 120.26(18) . . ?
C17 C16 C21 119.36(18) . . ?
C17 C16 P1 122.29(15) . . ?
C21 C16 P1 118.31(14) . . ?
C18 C17 C16 120.1(2) . . ?
C19 C18 C17 120.0(2) . . ?
C18 C19 C20 120.7(2) . . ?
C19 C20 C21 119.9(2) . . ?
C20 C21 C16 119.9(2) . . ?
N2 C101 B111 126.10(16) . . ?
N2 C101 B107 132.36(16) . . ?
B111 C101 B107 63.84(12) . . ?
N2 C101 B106 112.36(15) . . ?
B111 C101 B106 62.43(12) . . ?
B107 C101 B106 111.92(15) . . ?
N2 C101 B103 121.71(16) . . ?
B111 C101 B103 110.60(14) . . ?
B107 C101 B103 61.32(12) . . ?
B106 C101 B103 104.14(14) . . ?
N2 C101 C102 114.54(14) . . ?
B111 C101 C102 104.87(13) . . ?
B107 C101 C102 104.12(13) . . ?
B106 C101 C102 56.11(10) . . ?
B103 C101 C102 55.06(10) . . ?
B105 C102 B104 63.72(12) . . ?
B105 C102 B103 115.08(14) . . ?
B104 C102 B103 63.66(12) . . ?
B105 C102 B106 63.84(12) . . ?
B104 C102 B106 115.01(15) . . ?
B103 C102 B106 110.17(14) . . ?
B105 C102 S3 129.31(13) . . ?
B104 C102 S3 120.28(13) . . ?
B103 C102 S3 108.92(12) . . ?
B106 C102 S3 121.89(13) . . ?
B105 C102 C101 110.56(13) . . ?
B104 C102 C101 111.37(13) . . ?
B103 C102 C101 59.91(10) . . ?
B106 C102 C101 58.19(10) . . ?
S3 C102 C101 112.55(11) . . ?
C108 C103 C104 118.95(17) . . ?
C108 C103 P2 116.70(15) . . ?
C104 C103 P2 124.35(14) . . ?
C105 C104 C103 118.83(19) . . ?
C105 C104 S4 120.48(17) . . ?
C103 C104 S4 120.68(14) . . ?
C106 C105 C104 120.9(2) . . ?
C107 C106 C105 120.3(2) . . ?
C106 C107 C108 119.73(19) . . ?
C107 C108 C103 121.3(2) . . ?
C111 C110 C115 119.11(17) . . ?
C111 C110 P2 119.47(15) . . ?
C115 C110 P2 121.01(14) . . ?
C112 C111 C110 120.38(18) . . ?
C113 C112 C111 119.87(19) . . ?
C112 C113 C114 120.28(19) . . ?
C115 C114 C113 120.06(19) . . ?
C114 C115 C110 120.22(18) . . ?
C121 C116 C117 119.48(18) . . ?
C121 C116 P2 123.84(15) . . ?
C117 C116 P2 116.60(14) . . ?
C118 C117 C116 120.24(18) . . ?
C117 C118 C119 119.78(19) . . ?
C120 C119 C118 120.43(19) . . ?
C119 C120 C121 120.40(19) . . ?
C120 C121 C116 119.65(19) . . ?

_refine_diff_density_max         0.902
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.058

