# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_HH_Sommer_TT
_database_code_depnum_ccdc_archive 'CCDC 1034507'
_audit_update_record             
;
2014-11-16 deposited with the CCDC.
2015-04-01 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H52 B2 O6'
_chemical_formula_weight         578.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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       ?

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

_cell_length_a                   9.7994(3)
_cell_length_b                   12.6632(3)
_cell_length_c                   14.5262(4)
_cell_angle_alpha                96.1850(10)
_cell_angle_beta                 99.296(2)
_cell_angle_gamma                109.8680(10)
_cell_volume                     1647.14(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    27301
_cell_measurement_theta_min      2
_cell_measurement_theta_max      25

_exptl_crystal_description       irregular
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_F_000             628
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.077
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_process_details   program_SADABS
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         microsource
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27304
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.443
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             5811
_reflns_number_gt                4733
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Diamond (Crystal impact, 2005)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details;         
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
w=1/[σ²(Fo²)+(0.0450P)²+1.1000P] 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     SHELXL
_refine_ls_extinction_coef       0.0007(5)
_refine_ls_extinction_expression 
;Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^;
_refine_ls_number_reflns         5811
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.1214
_refine_ls_wR_factor_gt          0.1169
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.002

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
O1 O 0.32778(13) 1.51108(10) 0.66140(8) 0.0203(3) Uani 1 1 d . . . . .
O2 O 0.75659(12) 1.26360(10) 0.87717(8) 0.0189(3) Uani 1 1 d . . . . .
O3 O 0.74106(13) 0.24909(10) 1.13349(8) 0.0192(3) Uani 1 1 d . . . . .
O4 O 1.15278(13) 0.01389(10) 1.37835(8) 0.0213(3) Uani 1 1 d . . . . .
O5 O 0.56009(13) 1.61851(10) 0.64431(8) 0.0203(3) Uani 1 1 d . . . . .
O6 O 0.94567(13) -0.14252(10) 1.30831(8) 0.0217(3) Uani 1 1 d . . . . .
C1 C 0.2576(2) 1.50827(16) 0.49507(12) 0.0240(4) Uani 1 1 d . . . . .
H1 H 0.3367 1.4814 0.4827 0.036 Uiso 1 1 calc R U . . .
H7 H 0.2375 1.5524 0.4467 0.036 Uiso 1 1 calc R U . . .
H8 H 0.1674 1.4427 0.4931 0.036 Uiso 1 1 calc R U . . .
C2 C 0.30638(19) 1.58342(14) 0.59259(11) 0.0185(4) Uani 1 1 d . . . . .
C3 C 0.54595(19) 1.45466(14) 0.73546(11) 0.0182(4) Uani 1 1 d . . . . .
C4 C 0.46122(19) 1.35629(15) 0.76457(11) 0.0192(4) Uani 1 1 d . . . . .
H45 H 0.3562 1.3337 0.7514 0.023 Uiso 1 1 calc R U . . .
C5 C 0.52644(19) 1.29041(15) 0.81241(11) 0.0193(4) Uani 1 1 d . . . . .
H46 H 0.4664 1.2240 0.8319 0.023 Uiso 1 1 calc R U . . .
C6 C 0.68025(19) 1.32229(14) 0.83171(11) 0.0170(4) Uani 1 1 d . . . . .
C7 C 0.67104(19) 1.15303(14) 0.89388(11) 0.0180(4) Uani 1 1 d . . . . .
H44 H 0.5998 1.1074 0.8350 0.022 Uiso 1 1 calc R U . . .
H43 H 0.6143 1.1609 0.9431 0.022 Uiso 1 1 calc R U . . .
C8 C 0.77710(19) 1.09432(14) 0.92649(11) 0.0183(4) Uani 1 1 d . . . . .
H11 H 0.8417 1.1366 0.9885 0.022 Uiso 1 1 calc R U . . .
H10 H 0.8412 1.0945 0.8803 0.022 Uiso 1 1 calc R U . . .
C9 C 0.69150(19) 0.97203(14) 0.93556(12) 0.0195(4) Uani 1 1 d . . . . .
H12 H 0.6289 0.9302 0.8729 0.023 Uiso 1 1 calc R U . . .
H42 H 0.6246 0.9727 0.9797 0.023 Uiso 1 1 calc R U . . .
C10 C 0.79087(18) 0.90801(14) 0.97118(12) 0.0192(4) Uani 1 1 d . . . . .
H41 H 0.8621 0.9112 0.9294 0.023 Uiso 1 1 calc R U . . .
H40 H 0.8486 0.9466 1.0357 0.023 Uiso 1 1 calc R U . . .
C11 C 0.70282(19) 0.78359(14) 0.97361(12) 0.0208(4) Uani 1 1 d . . . . .
H39 H 0.6522 0.7436 0.9082 0.025 Uiso 1 1 calc R U . . .
H13 H 0.6254 0.7804 1.0105 0.025 Uiso 1 1 calc R U . . .
C12 C 0.79875(19) 0.72123(15) 1.01708(12) 0.0217(4) Uani 1 1 d . . . . .
H37 H 0.8747 0.7229 0.9793 0.026 Uiso 1 1 calc R U . . .
H38 H 0.8513 0.7623 1.0820 0.026 Uiso 1 1 calc R U . . .
C13 C 0.71044(19) 0.59758(14) 1.02171(11) 0.0188(4) Uani 1 1 d . . . . .
H14 H 0.6594 0.5558 0.9568 0.023 Uiso 1 1 calc R U . . .
H15 H 0.6336 0.5955 1.0588 0.023 Uiso 1 1 calc R U . . .
C14 C 0.80890(19) 0.53768(15) 1.06699(12) 0.0208(4) Uani 1 1 d . . . . .
H16 H 0.8789 0.5329 1.0261 0.025 Uiso 1 1 calc R U . . .
H36 H 0.8682 0.5844 1.1289 0.025 Uiso 1 1 calc R U . . .
C15 C 0.72208(19) 0.41795(14) 1.08203(11) 0.0188(4) Uani 1 1 d . . . . .
H17 H 0.6569 0.4222 1.1267 0.023 Uiso 1 1 calc R U . . .
H35 H 0.6585 0.3715 1.0210 0.023 Uiso 1 1 calc R U . . .
C16 C 0.82750(19) 0.36190(14) 1.12140(12) 0.0189(4) Uani 1 1 d . . . . .
H33 H 0.8932 0.3576 1.0772 0.023 Uiso 1 1 calc R U . . .
H34 H 0.8902 0.4072 1.1830 0.023 Uiso 1 1 calc R U . . .
C17 C 0.81643(19) 0.18773(14) 1.17580(11) 0.0168(4) Uani 1 1 d . . . . .
C18 C 0.72874(19) 0.08023(14) 1.18842(11) 0.0192(4) Uani 1 1 d . . . . .
H18 H 0.6240 0.0535 1.1672 0.023 Uiso 1 1 calc R U . . .
C19 C 0.79443(19) 0.01246(15) 1.23183(12) 0.0207(4) Uani 1 1 d . . . . .
H19 H 0.7335 -0.0611 1.2395 0.025 Uiso 1 1 calc R U . . .
C20 C 0.94844(19) 0.04933(15) 1.26494(11) 0.0189(4) Uani 1 1 d . . . . .
C21 C 1.18479(19) -0.08398(14) 1.40630(11) 0.0190(4) Uani 1 1 d . . . . .
C22 C 1.2600(2) -0.05267(16) 1.51079(12) 0.0267(4) Uani 1 1 d . . . . .
H26 H 1.3552 0.0107 1.5198 0.040 Uiso 1 1 calc R U . . .
H25 H 1.2773 -0.1187 1.5322 0.040 Uiso 1 1 calc R U . . .
H2 H 1.1961 -0.0298 1.5476 0.040 Uiso 1 1 calc R U . . .
C23 C 0.4897(2) 1.77690(15) 0.68779(12) 0.0235(4) Uani 1 1 d . . . . .
H52 H 0.4606 1.7472 0.7441 0.035 Uiso 1 1 calc R U . . .
H51 H 0.4303 1.8217 0.6665 0.035 Uiso 1 1 calc R U . . .
H3 H 0.5951 1.8255 0.7034 0.035 Uiso 1 1 calc R U . . .
C24 C 0.46316(19) 1.67800(15) 0.60928(11) 0.0185(4) Uani 1 1 d . . . . .
C25 C 0.1847(2) 1.62548(16) 0.61339(12) 0.0231(4) Uani 1 1 d . . . . .
H5 H 0.0910 1.5604 0.6036 0.035 Uiso 1 1 calc R U . . .
H6 H 0.1729 1.6782 0.5707 0.035 Uiso 1 1 calc R U . . .
H4 H 0.2115 1.6650 0.6792 0.035 Uiso 1 1 calc R U . . .
C26 C 0.70078(19) 1.48507(14) 0.75652(11) 0.0190(4) Uani 1 1 d . . . . .
H9 H 0.7612 1.5516 0.7374 0.023 Uiso 1 1 calc R U . . .
C27 C 0.76744(19) 1.42097(14) 0.80427(11) 0.0182(4) Uani 1 1 d . . . . .
H47 H 0.8725 1.4440 0.8184 0.022 Uiso 1 1 calc R U . . .
C28 C 1.03368(19) 0.15726(15) 1.25136(12) 0.0221(4) Uani 1 1 d . . . . .
H21 H 1.1383 0.1848 1.2736 0.027 Uiso 1 1 calc R U . . .
C29 C 0.96983(19) 0.22576(15) 1.20618(12) 0.0221(4) Uani 1 1 d . . . . .
H20 H 1.0307 0.2981 1.1961 0.026 Uiso 1 1 calc R U . . .
C30 C 1.02828(19) -0.18115(15) 1.38235(11) 0.0191(4) Uani 1 1 d . . . . .
C31 C 1.0257(2) -0.29728(15) 1.34143(12) 0.0249(4) Uani 1 1 d . . . . .
H22 H 0.9236 -0.3526 1.3277 0.037 Uiso 1 1 calc R U . . .
H23 H 1.0886 -0.3217 1.3873 0.037 Uiso 1 1 calc R U . . .
H24 H 1.0632 -0.2926 1.2828 0.037 Uiso 1 1 calc R U . . .
C32 C 1.2904(2) -0.10423(16) 1.34647(12) 0.0251(4) Uani 1 1 d . . . . .
H27 H 1.2402 -0.1250 1.2795 0.038 Uiso 1 1 calc R U . . .
H28 H 1.3205 -0.1663 1.3656 0.038 Uiso 1 1 calc R U . . .
H29 H 1.3783 -0.0345 1.3558 0.038 Uiso 1 1 calc R U . . .
C33 C 0.9458(2) -0.19016(16) 1.46299(13) 0.0269(4) Uani 1 1 d . . . . .
H31 H 0.9459 -0.1149 1.4873 0.040 Uiso 1 1 calc R U . . .
H30 H 0.9951 -0.2179 1.5139 0.040 Uiso 1 1 calc R U . . .
H32 H 0.8432 -0.2435 1.4397 0.040 Uiso 1 1 calc R U . . .
C34 C 0.5081(2) 1.72205(16) 0.52133(12) 0.0251(4) Uani 1 1 d . . . . .
H49 H 0.6092 1.7791 0.5385 0.038 Uiso 1 1 calc R U . . .
H50 H 0.4395 1.7570 0.4938 0.038 Uiso 1 1 calc R U . . .
H48 H 0.5047 1.6585 0.4749 0.038 Uiso 1 1 calc R U . . .
B1 B 0.4763(2) 1.52883(17) 0.68027(13) 0.0182(4) Uani 1 1 d . . . . .
B2 B 1.0174(2) -0.02766(17) 1.31714(13) 0.0193(4) Uani 1 1 d . . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.0203(6) 0.0195(6) 0.0236(6) 0.0097(5) 0.0028(5) 0.0094(5)
O2 0.0182(6) 0.0150(6) 0.0250(6) 0.0072(5) 0.0018(5) 0.0079(5)
O3 0.0182(6) 0.0160(6) 0.0247(6) 0.0083(5) 0.0021(5) 0.0078(5)
O4 0.0235(7) 0.0171(6) 0.0240(6) 0.0056(5) -0.0005(5) 0.0102(5)
O5 0.0205(6) 0.0198(6) 0.0261(6) 0.0087(5) 0.0056(5) 0.0124(5)
O6 0.0216(7) 0.0190(6) 0.0250(6) 0.0061(5) -0.0011(5) 0.0103(6)
C1 0.0258(10) 0.0242(10) 0.0232(9) 0.0022(7) 0.0010(7) 0.0128(8)
C2 0.0219(9) 0.0175(9) 0.0196(8) 0.0074(7) 0.0034(7) 0.0107(8)
C3 0.0211(9) 0.0186(9) 0.0169(8) 0.0016(7) 0.0030(7) 0.0104(8)
C4 0.0160(9) 0.0227(9) 0.0196(8) 0.0023(7) 0.0018(7) 0.0092(8)
C5 0.0207(9) 0.0173(9) 0.0205(8) 0.0050(7) 0.0047(7) 0.0072(8)
C6 0.0216(9) 0.0165(9) 0.0152(7) 0.0018(6) 0.0017(6) 0.0110(8)
C7 0.0208(9) 0.0150(8) 0.0208(8) 0.0062(7) 0.0062(7) 0.0079(8)
C8 0.0203(9) 0.0179(9) 0.0184(8) 0.0047(7) 0.0033(7) 0.0090(8)
C9 0.0195(9) 0.0197(9) 0.0217(8) 0.0055(7) 0.0037(7) 0.0099(8)
C10 0.0178(9) 0.0185(9) 0.0221(8) 0.0050(7) 0.0030(7) 0.0079(8)
C11 0.0192(9) 0.0188(9) 0.0258(9) 0.0066(7) 0.0034(7) 0.0085(8)
C12 0.0190(9) 0.0201(9) 0.0275(9) 0.0072(7) 0.0037(7) 0.0087(8)
C13 0.0194(9) 0.0183(9) 0.0203(8) 0.0047(7) 0.0029(7) 0.0091(8)
C14 0.0207(9) 0.0196(9) 0.0241(9) 0.0069(7) 0.0038(7) 0.0092(8)
C15 0.0196(9) 0.0201(9) 0.0187(8) 0.0047(7) 0.0031(7) 0.0098(8)
C16 0.0193(9) 0.0160(9) 0.0221(8) 0.0077(7) 0.0036(7) 0.0064(8)
C17 0.0216(9) 0.0173(9) 0.0147(7) 0.0036(6) 0.0024(6) 0.0114(8)
C18 0.0174(9) 0.0175(9) 0.0223(8) 0.0032(7) 0.0014(7) 0.0072(8)
C19 0.0230(9) 0.0160(9) 0.0234(8) 0.0053(7) 0.0038(7) 0.0073(8)
C20 0.0212(9) 0.0209(9) 0.0171(8) 0.0028(7) 0.0037(7) 0.0110(8)
C21 0.0242(9) 0.0180(9) 0.0189(8) 0.0057(7) 0.0024(7) 0.0130(8)
C22 0.0324(11) 0.0269(10) 0.0224(9) 0.0046(8) -0.0010(8) 0.0159(9)
C23 0.0248(10) 0.0189(9) 0.0269(9) 0.0025(7) 0.0027(7) 0.0098(8)
C24 0.0209(9) 0.0186(9) 0.0205(8) 0.0064(7) 0.0039(7) 0.0123(8)
C25 0.0224(10) 0.0242(10) 0.0271(9) 0.0075(7) 0.0054(7) 0.0130(8)
C26 0.0207(9) 0.0148(8) 0.0216(8) 0.0044(7) 0.0043(7) 0.0064(8)
C27 0.0158(9) 0.0177(9) 0.0208(8) 0.0014(7) 0.0018(7) 0.0072(7)
C28 0.0167(9) 0.0249(10) 0.0255(9) 0.0055(7) 0.0018(7) 0.0093(8)
C29 0.0209(10) 0.0179(9) 0.0275(9) 0.0082(7) 0.0041(7) 0.0065(8)
C30 0.0230(9) 0.0194(9) 0.0185(8) 0.0055(7) 0.0022(7) 0.0127(8)
C31 0.0278(10) 0.0202(9) 0.0273(9) 0.0023(7) 0.0015(8) 0.0120(8)
C32 0.0230(10) 0.0297(10) 0.0265(9) 0.0076(8) 0.0056(7) 0.0134(9)
C33 0.0310(11) 0.0264(10) 0.0312(10) 0.0111(8) 0.0126(8) 0.0157(9)
C34 0.0294(10) 0.0251(10) 0.0275(9) 0.0114(8) 0.0097(8) 0.0147(9)
B1 0.0212(10) 0.0176(10) 0.0163(9) 0.0008(7) 0.0027(7) 0.0089(9)
B2 0.0225(10) 0.0202(10) 0.0167(9) 0.0023(8) 0.0038(8) 0.0103(9)

_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
O1 B1 1.370(2) . ?
O1 C2 1.4637(19) . ?
O2 C6 1.3682(19) . ?
O2 C7 1.436(2) . ?
O3 C17 1.3686(19) . ?
O3 C16 1.438(2) . ?
O4 B2 1.368(2) . ?
O4 C21 1.4597(19) . ?
O5 B1 1.367(2) . ?
O5 C24 1.4634(19) . ?
O6 B2 1.364(2) . ?
O6 C30 1.4672(19) . ?
C1 C2 1.524(2) . ?
C1 H1 0.9800 . ?
C1 H7 0.9800 . ?
C1 H8 0.9800 . ?
C2 C25 1.520(2) . ?
C2 C24 1.556(2) . ?
C3 C4 1.394(2) . ?
C3 C26 1.404(2) . ?
C3 B1 1.553(2) . ?
C4 C5 1.390(2) . ?
C4 H45 0.9500 . ?
C5 C6 1.392(2) . ?
C5 H46 0.9500 . ?
C6 C27 1.394(2) . ?
C7 C8 1.516(2) . ?
C7 H44 0.9900 . ?
C7 H43 0.9900 . ?
C8 C9 1.522(2) . ?
C8 H11 0.9900 . ?
C8 H10 0.9900 . ?
C9 C10 1.529(2) . ?
C9 H12 0.9900 . ?
C9 H42 0.9900 . ?
C10 C11 1.525(2) . ?
C10 H41 0.9900 . ?
C10 H40 0.9900 . ?
C11 C12 1.525(2) . ?
C11 H39 0.9900 . ?
C11 H13 0.9900 . ?
C12 C13 1.525(2) . ?
C12 H37 0.9900 . ?
C12 H38 0.9900 . ?
C13 C14 1.529(2) . ?
C13 H14 0.9900 . ?
C13 H15 0.9900 . ?
C14 C15 1.525(2) . ?
C14 H16 0.9900 . ?
C14 H36 0.9900 . ?
C15 C16 1.514(2) . ?
C15 H17 0.9900 . ?
C15 H35 0.9900 . ?
C16 H33 0.9900 . ?
C16 H34 0.9900 . ?
C17 C29 1.391(2) . ?
C17 C18 1.391(2) . ?
C18 C19 1.382(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.402(2) . ?
C19 H19 0.9500 . ?
C20 C28 1.393(2) . ?
C20 B2 1.557(2) . ?
C21 C32 1.521(2) . ?
C21 C22 1.522(2) . ?
C21 C30 1.562(3) . ?
C22 H26 0.9800 . ?
C22 H25 0.9800 . ?
C22 H2 0.9800 . ?
C23 C24 1.521(2) . ?
C23 H52 0.9800 . ?
C23 H51 0.9800 . ?
C23 H3 0.9800 . ?
C24 C34 1.519(2) . ?
C25 H5 0.9800 . ?
C25 H6 0.9800 . ?
C25 H4 0.9800 . ?
C26 C27 1.379(2) . ?
C26 H9 0.9500 . ?
C27 H47 0.9500 . ?
C28 C29 1.390(2) . ?
C28 H21 0.9500 . ?
C29 H20 0.9500 . ?
C30 C31 1.516(2) . ?
C30 C33 1.520(2) . ?
C31 H22 0.9800 . ?
C31 H23 0.9800 . ?
C31 H24 0.9800 . ?
C32 H27 0.9800 . ?
C32 H28 0.9800 . ?
C32 H29 0.9800 . ?
C33 H31 0.9800 . ?
C33 H30 0.9800 . ?
C33 H32 0.9800 . ?
C34 H49 0.9800 . ?
C34 H50 0.9800 . ?
C34 H48 0.9800 . ?

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
B1 O1 C2 106.47(13) . . ?
C6 O2 C7 117.16(13) . . ?
C17 O3 C16 117.19(13) . . ?
B2 O4 C21 107.23(13) . . ?
B1 O5 C24 107.12(13) . . ?
B2 O6 C30 107.10(13) . . ?
C2 C1 H1 109.5 . . ?
C2 C1 H7 109.5 . . ?
H1 C1 H7 109.5 . . ?
C2 C1 H8 109.5 . . ?
H1 C1 H8 109.5 . . ?
H7 C1 H8 109.5 . . ?
O1 C2 C25 108.08(13) . . ?
O1 C2 C1 106.60(13) . . ?
C25 C2 C1 110.24(14) . . ?
O1 C2 C24 102.72(12) . . ?
C25 C2 C24 114.89(14) . . ?
C1 C2 C24 113.56(14) . . ?
C4 C3 C26 117.31(15) . . ?
C4 C3 B1 122.93(15) . . ?
C26 C3 B1 119.75(16) . . ?
C5 C4 C3 121.71(16) . . ?
C5 C4 H45 119.1 . . ?
C3 C4 H45 119.1 . . ?
C4 C5 C6 119.67(16) . . ?
C4 C5 H46 120.2 . . ?
C6 C5 H46 120.2 . . ?
O2 C6 C5 124.89(15) . . ?
O2 C6 C27 115.42(14) . . ?
C5 C6 C27 119.69(15) . . ?
O2 C7 C8 108.24(13) . . ?
O2 C7 H44 110.1 . . ?
C8 C7 H44 110.1 . . ?
O2 C7 H43 110.1 . . ?
C8 C7 H43 110.1 . . ?
H44 C7 H43 108.4 . . ?
C7 C8 C9 110.51(14) . . ?
C7 C8 H11 109.5 . . ?
C9 C8 H11 109.5 . . ?
C7 C8 H10 109.5 . . ?
C9 C8 H10 109.5 . . ?
H11 C8 H10 108.1 . . ?
C8 C9 C10 113.71(14) . . ?
C8 C9 H12 108.8 . . ?
C10 C9 H12 108.8 . . ?
C8 C9 H42 108.8 . . ?
C10 C9 H42 108.8 . . ?
H12 C9 H42 107.7 . . ?
C11 C10 C9 112.61(14) . . ?
C11 C10 H41 109.1 . . ?
C9 C10 H41 109.1 . . ?
C11 C10 H40 109.1 . . ?
C9 C10 H40 109.1 . . ?
H41 C10 H40 107.8 . . ?
C10 C11 C12 113.30(14) . . ?
C10 C11 H39 108.9 . . ?
C12 C11 H39 108.9 . . ?
C10 C11 H13 108.9 . . ?
C12 C11 H13 108.9 . . ?
H39 C11 H13 107.7 . . ?
C13 C12 C11 113.40(14) . . ?
C13 C12 H37 108.9 . . ?
C11 C12 H37 108.9 . . ?
C13 C12 H38 108.9 . . ?
C11 C12 H38 108.9 . . ?
H37 C12 H38 107.7 . . ?
C12 C13 C14 112.31(14) . . ?
C12 C13 H14 109.1 . . ?
C14 C13 H14 109.1 . . ?
C12 C13 H15 109.1 . . ?
C14 C13 H15 109.1 . . ?
H14 C13 H15 107.9 . . ?
C15 C14 C13 113.57(14) . . ?
C15 C14 H16 108.9 . . ?
C13 C14 H16 108.9 . . ?
C15 C14 H36 108.9 . . ?
C13 C14 H36 108.9 . . ?
H16 C14 H36 107.7 . . ?
C16 C15 C14 110.31(14) . . ?
C16 C15 H17 109.6 . . ?
C14 C15 H17 109.6 . . ?
C16 C15 H35 109.6 . . ?
C14 C15 H35 109.6 . . ?
H17 C15 H35 108.1 . . ?
O3 C16 C15 108.38(13) . . ?
O3 C16 H33 110.0 . . ?
C15 C16 H33 110.0 . . ?
O3 C16 H34 110.0 . . ?
C15 C16 H34 110.0 . . ?
H33 C16 H34 108.4 . . ?
O3 C17 C29 124.81(15) . . ?
O3 C17 C18 115.49(14) . . ?
C29 C17 C18 119.69(15) . . ?
C19 C18 C17 119.82(16) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 121.81(17) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C28 C20 C19 117.20(15) . . ?
C28 C20 B2 122.59(16) . . ?
C19 C20 B2 120.18(16) . . ?
O4 C21 C32 106.32(13) . . ?
O4 C21 C22 107.95(13) . . ?
C32 C21 C22 110.33(14) . . ?
O4 C21 C30 103.01(12) . . ?
C32 C21 C30 113.62(14) . . ?
C22 C21 C30 114.84(14) . . ?
C21 C22 H26 109.5 . . ?
C21 C22 H25 109.5 . . ?
H26 C22 H25 109.5 . . ?
C21 C22 H2 109.5 . . ?
H26 C22 H2 109.5 . . ?
H25 C22 H2 109.5 . . ?
C24 C23 H52 109.5 . . ?
C24 C23 H51 109.5 . . ?
H52 C23 H51 109.5 . . ?
C24 C23 H3 109.5 . . ?
H52 C23 H3 109.5 . . ?
H51 C23 H3 109.5 . . ?
O5 C24 C34 108.18(13) . . ?
O5 C24 C23 106.36(13) . . ?
C34 C24 C23 110.39(15) . . ?
O5 C24 C2 102.11(13) . . ?
C34 C24 C2 115.45(14) . . ?
C23 C24 C2 113.49(14) . . ?
C2 C25 H5 109.5 . . ?
C2 C25 H6 109.5 . . ?
H5 C25 H6 109.5 . . ?
C2 C25 H4 109.5 . . ?
H5 C25 H4 109.5 . . ?
H6 C25 H4 109.5 . . ?
C27 C26 C3 121.77(16) . . ?
C27 C26 H9 119.1 . . ?
C3 C26 H9 119.1 . . ?
C26 C27 C6 119.84(16) . . ?
C26 C27 H47 120.1 . . ?
C6 C27 H47 120.1 . . ?
C29 C28 C20 121.80(16) . . ?
C29 C28 H21 119.1 . . ?
C20 C28 H21 119.1 . . ?
C28 C29 C17 119.64(16) . . ?
C28 C29 H20 120.2 . . ?
C17 C29 H20 120.2 . . ?
O6 C30 C31 107.83(13) . . ?
O6 C30 C33 106.16(13) . . ?
C31 C30 C33 110.51(15) . . ?
O6 C30 C21 102.45(13) . . ?
C31 C30 C21 114.85(14) . . ?
C33 C30 C21 114.14(14) . . ?
C30 C31 H22 109.5 . . ?
C30 C31 H23 109.5 . . ?
H22 C31 H23 109.5 . . ?
C30 C31 H24 109.5 . . ?
H22 C31 H24 109.5 . . ?
H23 C31 H24 109.5 . . ?
C21 C32 H27 109.5 . . ?
C21 C32 H28 109.5 . . ?
H27 C32 H28 109.5 . . ?
C21 C32 H29 109.5 . . ?
H27 C32 H29 109.5 . . ?
H28 C32 H29 109.5 . . ?
C30 C33 H31 109.5 . . ?
C30 C33 H30 109.5 . . ?
H31 C33 H30 109.5 . . ?
C30 C33 H32 109.5 . . ?
H31 C33 H32 109.5 . . ?
H30 C33 H32 109.5 . . ?
C24 C34 H49 109.5 . . ?
C24 C34 H50 109.5 . . ?
H49 C34 H50 109.5 . . ?
C24 C34 H48 109.5 . . ?
H49 C34 H48 109.5 . . ?
H50 C34 H48 109.5 . . ?
O5 B1 O1 113.55(15) . . ?
O5 B1 C3 121.99(16) . . ?
O1 B1 C3 124.45(16) . . ?
O6 B2 O4 113.87(15) . . ?
O6 B2 C20 122.86(16) . . ?
O4 B2 C20 123.24(16) . . ?

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
B1 O1 C2 C25 -145.38(14) . . . . ?
B1 O1 C2 C1 96.12(15) . . . . ?
B1 O1 C2 C24 -23.55(15) . . . . ?
C26 C3 C4 C5 -0.1(2) . . . . ?
B1 C3 C4 C5 178.85(15) . . . . ?
C3 C4 C5 C6 -0.4(2) . . . . ?
C7 O2 C6 C5 9.4(2) . . . . ?
C7 O2 C6 C27 -170.86(13) . . . . ?
C4 C5 C6 O2 -179.18(14) . . . . ?
C4 C5 C6 C27 1.1(2) . . . . ?
C6 O2 C7 C8 168.94(12) . . . . ?
O2 C7 C8 C9 -174.18(12) . . . . ?
C7 C8 C9 C10 -178.21(13) . . . . ?
C8 C9 C10 C11 -176.34(13) . . . . ?
C9 C10 C11 C12 -174.94(14) . . . . ?
C10 C11 C12 C13 178.65(13) . . . . ?
C11 C12 C13 C14 -179.08(14) . . . . ?
C12 C13 C14 C15 174.00(14) . . . . ?
C13 C14 C15 C16 176.54(13) . . . . ?
C17 O3 C16 C15 -174.83(12) . . . . ?
C14 C15 C16 O3 -179.41(12) . . . . ?
C16 O3 C17 C29 -1.2(2) . . . . ?
C16 O3 C17 C18 178.43(13) . . . . ?
O3 C17 C18 C19 -179.01(14) . . . . ?
C29 C17 C18 C19 0.6(2) . . . . ?
C17 C18 C19 C20 0.7(2) . . . . ?
C18 C19 C20 C28 -0.7(2) . . . . ?
C18 C19 C20 B2 177.49(15) . . . . ?
B2 O4 C21 C32 100.08(16) . . . . ?
B2 O4 C21 C22 -141.54(15) . . . . ?
B2 O4 C21 C30 -19.67(16) . . . . ?
B1 O5 C24 C34 -144.81(14) . . . . ?
B1 O5 C24 C23 96.59(16) . . . . ?
B1 O5 C24 C2 -22.61(15) . . . . ?
O1 C2 C24 O5 27.81(14) . . . . ?
C25 C2 C24 O5 144.90(13) . . . . ?
C1 C2 C24 O5 -86.89(15) . . . . ?
O1 C2 C24 C34 144.91(13) . . . . ?
C25 C2 C24 C34 -98.00(17) . . . . ?
C1 C2 C24 C34 30.20(19) . . . . ?
O1 C2 C24 C23 -86.23(15) . . . . ?
C25 C2 C24 C23 30.86(19) . . . . ?
C1 C2 C24 C23 159.07(14) . . . . ?
C4 C3 C26 C27 -0.2(2) . . . . ?
B1 C3 C26 C27 -179.15(15) . . . . ?
C3 C26 C27 C6 0.9(2) . . . . ?
O2 C6 C27 C26 178.90(14) . . . . ?
C5 C6 C27 C26 -1.3(2) . . . . ?
C19 C20 C28 C29 -0.6(2) . . . . ?
B2 C20 C28 C29 -178.72(15) . . . . ?
C20 C28 C29 C17 1.9(3) . . . . ?
O3 C17 C29 C28 177.74(15) . . . . ?
C18 C17 C29 C28 -1.9(2) . . . . ?
B2 O6 C30 C31 -142.92(15) . . . . ?
B2 O6 C30 C33 98.62(16) . . . . ?
B2 O6 C30 C21 -21.38(16) . . . . ?
O4 C21 C30 O6 24.70(14) . . . . ?
C32 C21 C30 O6 -89.87(15) . . . . ?
C22 C21 C30 O6 141.79(13) . . . . ?
O4 C21 C30 C31 141.30(13) . . . . ?
C32 C21 C30 C31 26.73(19) . . . . ?
C22 C21 C30 C31 -101.60(17) . . . . ?
O4 C21 C30 C33 -89.59(15) . . . . ?
C32 C21 C30 C33 155.84(14) . . . . ?
C22 C21 C30 C33 27.5(2) . . . . ?
C24 O5 B1 O1 8.82(18) . . . . ?
C24 O5 B1 C3 -172.16(14) . . . . ?
C2 O1 B1 O5 10.35(18) . . . . ?
C2 O1 B1 C3 -168.65(15) . . . . ?
C4 C3 B1 O5 -173.47(15) . . . . ?
C26 C3 B1 O5 5.4(2) . . . . ?
C4 C3 B1 O1 5.4(3) . . . . ?
C26 C3 B1 O1 -175.64(15) . . . . ?
C30 O6 B2 O4 10.18(19) . . . . ?
C30 O6 B2 C20 -167.74(15) . . . . ?
C21 O4 B2 O6 6.94(19) . . . . ?
C21 O4 B2 C20 -175.14(15) . . . . ?
C28 C20 B2 O6 -161.03(16) . . . . ?
C19 C20 B2 O6 20.9(2) . . . . ?
C28 C20 B2 O4 21.2(3) . . . . ?
C19 C20 B2 O4 -156.86(16) . . . . ?

_refine_diff_density_max         0.267
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.044

_shelxl_version_number           2013-4

_shelx_res_file                  
;
TITL HH_Sommer2_TT_0m in P-1
CELL 0.71073 9.7994 12.6632 14.5262 96.185 99.296 109.868
ZERR 2.00 0.0003 0.0003 0.0004 0.001 0.002 0.001
LATT 1
SFAC C H O B
UNIT 68 104 12 4
TEMP -173.150
ACTA
L.S. 3
OMIT 0 50
ACTA
FMAP 2
PLAN -5 0 0.00
HTAB
BOND $H
CONF
WGHT    0.045000    1.100000
EXTI    0.000702
FVAR       0.11566
O1    3    0.327779    1.511077    0.661400    11.00000    0.02026    0.01950 =
         0.02363    0.00966    0.00285    0.00935
O2    3    0.756585    1.263598    0.877167    11.00000    0.01823    0.01495 =
         0.02497    0.00721    0.00175    0.00788
O3    3    0.741056    0.249086    1.133489    11.00000    0.01819    0.01605 =
         0.02474    0.00827    0.00208    0.00783
O4    3    1.152776    0.013891    1.378354    11.00000    0.02354    0.01713 =
         0.02403    0.00558   -0.00048    0.01021
O5    3    0.560090    1.618507    0.644307    11.00000    0.02048    0.01982 =
         0.02613    0.00870    0.00556    0.01241
O6    3    0.945675   -0.142524    1.308306    11.00000    0.02165    0.01903 =
         0.02504    0.00605   -0.00107    0.01032
C1    1    0.257642    1.508267    0.495072    11.00000    0.02577    0.02417 =
         0.02316    0.00215    0.00096    0.01281
AFIX 137
H1    2    0.336713    1.481357    0.482658    11.00000   -1.50000
H7    2    0.237468    1.552445    0.446718    11.00000   -1.50000
H8    2    0.167400    1.442670    0.493129    11.00000   -1.50000
AFIX   0
C2    1    0.306385    1.583422    0.592594    11.00000    0.02191    0.01748 =
         0.01959    0.00739    0.00339    0.01069
C3    1    0.545954    1.454660    0.735456    11.00000    0.02112    0.01857 =
         0.01688    0.00164    0.00297    0.01044
C4    1    0.461222    1.356291    0.764566    11.00000    0.01602    0.02272 =
         0.01960    0.00227    0.00184    0.00920
AFIX  43
H45   2    0.356177    1.333713    0.751351    11.00000   -1.20000
AFIX   0
C5    1    0.526437    1.290411    0.812411    11.00000    0.02073    0.01733 =
         0.02048    0.00497    0.00466    0.00721
AFIX  43
H46   2    0.466382    1.223961    0.831854    11.00000   -1.20000
AFIX   0
C6    1    0.680246    1.322287    0.831708    11.00000    0.02162    0.01650 =
         0.01522    0.00184    0.00168    0.01102
C7    1    0.671038    1.153028    0.893885    11.00000    0.02076    0.01502 =
         0.02081    0.00623    0.00616    0.00792
AFIX  23
H44   2    0.599826    1.107356    0.834962    11.00000   -1.20000
H43   2    0.614294    1.160898    0.943062    11.00000   -1.20000
AFIX   0
C8    1    0.777097    1.094323    0.926486    11.00000    0.02032    0.01786 =
         0.01842    0.00469    0.00330    0.00896
AFIX  23
H11   2    0.841665    1.136596    0.988499    11.00000   -1.20000
H10   2    0.841226    1.094521    0.880320    11.00000   -1.20000
AFIX   0
C9    1    0.691500    0.972026    0.935561    11.00000    0.01953    0.01967 =
         0.02174    0.00553    0.00372    0.00994
AFIX  23
H12   2    0.628912    0.930215    0.872899    11.00000   -1.20000
H42   2    0.624567    0.972723    0.979706    11.00000   -1.20000
AFIX   0
C10   1    0.790869    0.908010    0.971176    11.00000    0.01784    0.01854 =
         0.02212    0.00498    0.00302    0.00786
AFIX  23
H41   2    0.862135    0.911190    0.929427    11.00000   -1.20000
H40   2    0.848611    0.946568    1.035733    11.00000   -1.20000
AFIX   0
C11   1    0.702818    0.783589    0.973613    11.00000    0.01917    0.01880 =
         0.02580    0.00660    0.00339    0.00846
AFIX  23
H39   2    0.652171    0.743571    0.908151    11.00000   -1.20000
H13   2    0.625378    0.780397    1.010515    11.00000   -1.20000
AFIX   0
C12   1    0.798754    0.721227    1.017077    11.00000    0.01901    0.02010 =
         0.02754    0.00724    0.00366    0.00871
AFIX  23
H37   2    0.874685    0.722850    0.979251    11.00000   -1.20000
H38   2    0.851286    0.762344    1.081975    11.00000   -1.20000
AFIX   0
C13   1    0.710443    0.597584    1.021706    11.00000    0.01937    0.01835 =
         0.02026    0.00472    0.00292    0.00912
AFIX  23
H14   2    0.659363    0.555771    0.956782    11.00000   -1.20000
H15   2    0.633552    0.595537    1.058823    11.00000   -1.20000
AFIX   0
C14   1    0.808897    0.537682    1.066988    11.00000    0.02074    0.01957 =
         0.02410    0.00687    0.00377    0.00920
AFIX  23
H16   2    0.878947    0.532926    1.026082    11.00000   -1.20000
H36   2    0.868179    0.584393    1.128942    11.00000   -1.20000
AFIX   0
C15   1    0.722080    0.417946    1.082034    11.00000    0.01963    0.02006 =
         0.01866    0.00469    0.00309    0.00979
AFIX  23
H17   2    0.656939    0.422185    1.126662    11.00000   -1.20000
H35   2    0.658517    0.371494    1.021005    11.00000   -1.20000
AFIX   0
C16   1    0.827504    0.361897    1.121397    11.00000    0.01934    0.01597 =
         0.02208    0.00766    0.00360    0.00636
AFIX  23
H33   2    0.893222    0.357591    1.077185    11.00000   -1.20000
H34   2    0.890214    0.407206    1.183021    11.00000   -1.20000
AFIX   0
C17   1    0.816430    0.187735    1.175795    11.00000    0.02159    0.01734 =
         0.01472    0.00362    0.00236    0.01145
C18   1    0.728742    0.080230    1.188418    11.00000    0.01741    0.01754 =
         0.02228    0.00318    0.00143    0.00718
AFIX  43
H18   2    0.623974    0.053470    1.167249    11.00000   -1.20000
AFIX   0
C19   1    0.794429    0.012461    1.231831    11.00000    0.02299    0.01599 =
         0.02340    0.00526    0.00376    0.00734
AFIX  43
H19   2    0.733544   -0.061140    1.239452    11.00000   -1.20000
AFIX   0
C20   1    0.948436    0.049330    1.264936    11.00000    0.02121    0.02087 =
         0.01708    0.00277    0.00374    0.01103
C21   1    1.184788   -0.083984    1.406297    11.00000    0.02425    0.01796 =
         0.01887    0.00571    0.00241    0.01297
C22   1    1.260046   -0.052671    1.510791    11.00000    0.03237    0.02693 =
         0.02243    0.00465   -0.00104    0.01590
AFIX 137
H26   2    1.355209    0.010736    1.519816    11.00000   -1.50000
H25   2    1.277258   -0.118744    1.532212    11.00000   -1.50000
H2    2    1.196145   -0.029837    1.547647    11.00000   -1.50000
AFIX   0
C23   1    0.489666    1.776899    0.687789    11.00000    0.02476    0.01886 =
         0.02688    0.00249    0.00265    0.00983
AFIX 137
H52   2    0.460624    1.747223    0.744113    11.00000   -1.50000
H51   2    0.430309    1.821728    0.666497    11.00000   -1.50000
H3    2    0.595149    1.825488    0.703358    11.00000   -1.50000
AFIX   0
C24   1    0.463158    1.678000    0.609280    11.00000    0.02093    0.01855 =
         0.02054    0.00637    0.00390    0.01229
C25   1    0.184652    1.625479    0.613389    11.00000    0.02240    0.02415 =
         0.02710    0.00749    0.00540    0.01296
AFIX 137
H5    2    0.091016    1.560364    0.603601    11.00000   -1.50000
H6    2    0.172934    1.678176    0.570745    11.00000   -1.50000
H4    2    0.211542    1.665007    0.679226    11.00000   -1.50000
AFIX   0
C26   1    0.700780    1.485068    0.756521    11.00000    0.02072    0.01480 =
         0.02164    0.00435    0.00425    0.00638
AFIX  43
H9    2    0.761244    1.551584    0.737366    11.00000   -1.20000
AFIX   0
C27   1    0.767439    1.420974    0.804268    11.00000    0.01583    0.01772 =
         0.02085    0.00141    0.00183    0.00722
AFIX  43
H47   2    0.872540    1.444036    0.818421    11.00000   -1.20000
AFIX   0
C28   1    1.033675    0.157262    1.251356    11.00000    0.01668    0.02486 =
         0.02555    0.00552    0.00183    0.00929
AFIX  43
H21   2    1.138289    0.184829    1.273563    11.00000   -1.20000
AFIX   0
C29   1    0.969827    0.225759    1.206181    11.00000    0.02093    0.01788 =
         0.02755    0.00820    0.00407    0.00651
AFIX  43
H20   2    1.030662    0.298145    1.196126    11.00000   -1.20000
AFIX   0
C30   1    1.028283   -0.181146    1.382353    11.00000    0.02303    0.01939 =
         0.01852    0.00552    0.00224    0.01269
C31   1    1.025707   -0.297283    1.341428    11.00000    0.02781    0.02022 =
         0.02732    0.00230    0.00151    0.01200
AFIX 137
H22   2    0.923631   -0.352625    1.327681    11.00000   -1.50000
H23   2    1.088598   -0.321659    1.387319    11.00000   -1.50000
H24   2    1.063227   -0.292638    1.282830    11.00000   -1.50000
AFIX   0
C32   1    1.290355   -0.104231    1.346470    11.00000    0.02304    0.02970 =
         0.02652    0.00758    0.00563    0.01339
AFIX 137
H27   2    1.240235   -0.124971    1.279464    11.00000   -1.50000
H28   2    1.320522   -0.166280    1.365603    11.00000   -1.50000
H29   2    1.378319   -0.034488    1.355801    11.00000   -1.50000
AFIX   0
C33   1    0.945807   -0.190164    1.462987    11.00000    0.03098    0.02639 =
         0.03123    0.01106    0.01260    0.01569
AFIX 137
H31   2    0.945895   -0.114888    1.487328    11.00000   -1.50000
H30   2    0.995130   -0.217941    1.513899    11.00000   -1.50000
H32   2    0.843217   -0.243478    1.439726    11.00000   -1.50000
AFIX   0
C34   1    0.508135    1.722053    0.521327    11.00000    0.02938    0.02513 =
         0.02754    0.01144    0.00970    0.01472
AFIX 137
H49   2    0.609243    1.779080    0.538493    11.00000   -1.50000
H50   2    0.439521    1.756974    0.493848    11.00000   -1.50000
H48   2    0.504666    1.658535    0.474881    11.00000   -1.50000
AFIX   0
B1    4    0.476252    1.528834    0.680275    11.00000    0.02116    0.01755 =
         0.01628    0.00076    0.00270    0.00887
B2    4    1.017389   -0.027661    1.317140    11.00000    0.02255    0.02022 =
         0.01670    0.00230    0.00377    0.01032
HKLF 4 1 1 0 0 0 1 0 0 0 1

REM  HH_Sommer2_TT_0m in P-1
REM R1 =  0.0423 for    4733 Fo > 4sig(Fo)  and  0.0541 for all    5811 data
REM    388 parameters refined using      0 restraints

END

WGHT      0.0416      1.1561

REM Instructions for potential hydrogen bonds
EQIV $1 -x+1, -y+3, -z+1
HTAB C1 O5_$1
EQIV $2 -x+1, -y+1, -z+2
HTAB C31 O1_$2

REM Highest difference peak  0.267,  deepest hole -0.223,  1-sigma level  0.044
Q1    1   0.5056  1.4809  0.7003  11.00000  0.05    0.27
Q2    1   0.4785  0.9875  0.1273  11.00000  0.05    0.24
Q3    1   0.9994  0.0120  1.2888  11.00000  0.05    0.24
Q4    1   0.7269  1.1157  0.9110  11.00000  0.05    0.23
Q5    1   0.3813  1.6387  0.6038  11.00000  0.05    0.23
;
_shelx_res_checksum              22081
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_chemical_compound_source        ?
