# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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_LaFr013_MaFe_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2020145'
loop_
_audit_author_name
_audit_author_address
Fritze
;JMU Wuerzburg
Germany
;
_audit_update_record             
;
2020-07-30 deposited with the CCDC.	2020-09-23 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H56 B2 O2 S2'
_chemical_formula_sum            'C49.72 H65.30 B2 O2.93 S2'
_chemical_formula_weight         795.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   16.0812(14)
_cell_length_b                   9.6707(8)
_cell_length_c                   17.1517(15)
_cell_angle_alpha                90
_cell_angle_beta                 117.418(2)
_cell_angle_gamma                90
_cell_volume                     2367.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6736
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      26.49

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_F_000             858
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.437
_exptl_crystal_size_mid          0.318
_exptl_crystal_size_min          0.159
_exptl_absorpt_coefficient_mu    0.151
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5996
_exptl_absorpt_correction_T_max  0.6758
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1362 before and 0.0855 after correction. The Ratio of minimum to maximum transmission is 0.8575. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38075
_diffrn_reflns_av_unetI/netI     0.0756
_diffrn_reflns_av_R_equivalents  0.1182
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.495
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_full        26.000
_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             4662
_reflns_number_gt                3672
_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       'SAINT V8.38A (?, 2016)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'Saint+ ver. 7.68A (Bruker AXS)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          
;
In the main structure the thiophene substitutents (RESI THI) at the boron center show a rotational disorder. The atomic displacement parameters of all atoms in the  disordered residues were restricted with the similarity restraint SIMU (value of 0.003 has been used) and restraint RIGU (value of 0.004 has been used). The Uii displacement parameters of the same atoms and the chromiumatom was restrained using the ISOR command.

The solvent (RESI LSG) diethylether was also disordered over a symmetry element. Again, the atomic displacement parameters of all atoms in the  disordered residues were restricted with the similarity restraint SIMU (value of 0.003 has been used) and restraint RIGU (value of 0.004 has been used). The Uii displacement parameters were restrained using the ISOR command.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0575P)²+1.6376P] 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         4662
_refine_ls_number_parameters     326
_refine_ls_number_restraints     337
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0590
_refine_ls_wR_factor_ref         0.1596
_refine_ls_wR_factor_gt          0.1491
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.032
_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
B1_1 B 0.74970(16) 0.7547(2) 0.61610(16) 0.0205(5) Uani 1 1 d . . . . .
O1_1 O 0.61469(10) 0.92777(15) 0.56420(10) 0.0263(4) Uani 1 1 d . . . . .
C2_1 C 0.57250(17) 0.7230(3) 0.4979(2) 0.0478(8) Uani 1 1 d . . . . .
H2_1 H 0.573829 0.629621 0.481285 0.057 Uiso 1 1 calc R U . . .
C3_1 C 0.49382(19) 0.8111(3) 0.4628(2) 0.0619(11) Uani 1 1 d . . . . .
H3_1 H 0.432596 0.788686 0.418710 0.074 Uiso 1 1 calc R U . . .
C4_1 C 0.52283(15) 0.9343(2) 0.50440(18) 0.0368(6) Uani 1 1 d . . . . .
C1_1 C 0.64660(15) 0.7950(2) 0.56006(15) 0.0256(5) Uani 1 1 d . . . . .
S1_2 S 0.93778(6) 0.81682(13) 0.73588(9) 0.0241(3) Uani 0.666(3) 1 d . U P A 1
C1_2 C 0.81916(14) 0.8515(2) 0.68716(14) 0.0202(4) Uani 0.666(3) 1 d . U P A 1
C2_2 C 0.8043(5) 0.9707(6) 0.7227(5) 0.0235(9) Uani 0.666(3) 1 d . U P A 1
H2_2 H 0.743405 1.007314 0.704788 0.028 Uiso 0.666(3) 1 calc R U P A 1
C3_2 C 0.8863(3) 1.0358(7) 0.7881(4) 0.0225(8) Uani 0.666(3) 1 d . U P A 1
H3_2 H 0.886999 1.119176 0.817771 0.027 Uiso 0.666(3) 1 calc R U P A 1
C4_2 C 0.9635(5) 0.9605(5) 0.8018(5) 0.0244(8) Uani 0.666(3) 1 d . U P A 1
H4_2 H 1.025360 0.985085 0.843635 0.029 Uiso 0.666(3) 1 calc R U P A 1
S11_2 S 0.7900(2) 1.0015(3) 0.7234(2) 0.0223(6) Uani 0.334(3) 1 d . U P A 2
C11_2 C 0.81916(14) 0.8515(2) 0.68716(14) 0.0202(4) Uani 0.334(3) 1 d . U P A 2
C21_2 C 0.9120(7) 0.8309(12) 0.7334(8) 0.0247(11) Uani 0.334(3) 1 d . U P A 2
H21_2 H 0.940253 0.749729 0.725150 0.030 Uiso 0.334(3) 1 calc R U P A 2
C31_2 C 0.9675(11) 0.9344(11) 0.7957(10) 0.0242(10) Uani 0.334(3) 1 d . U P A 2
H31_2 H 1.033762 0.936461 0.829310 0.029 Uiso 0.334(3) 1 calc R U P A 2
C41_2 C 0.9059(7) 1.0279(16) 0.7964(9) 0.0232(10) Uani 0.334(3) 1 d . U P A 2
H41_2 H 0.925484 1.104721 0.835252 0.028 Uiso 0.334(3) 1 calc R U P A 2
C1_3 C 0.77773(14) 0.6097(2) 0.59188(14) 0.0199(4) Uani 1 1 d . . . . .
C2_3 C 0.79576(15) 0.5997(2) 0.51937(14) 0.0229(5) Uani 1 1 d . . . . .
C3_3 C 0.80724(15) 0.4702(2) 0.48964(14) 0.0239(5) Uani 1 1 d . . . . .
H3_3 H 0.819314 0.465046 0.440457 0.029 Uiso 1 1 calc R U . . .
C4_3 C 0.80149(14) 0.3487(2) 0.52998(14) 0.0217(5) Uani 1 1 d . . . . .
C5_3 C 0.78732(14) 0.3595(2) 0.60424(14) 0.0214(5) Uani 1 1 d . . . . .
H5_3 H 0.785480 0.277700 0.634040 0.026 Uiso 1 1 calc R U . . .
C6_3 C 0.77579(14) 0.4874(2) 0.63582(14) 0.0192(4) Uani 1 1 d . . . . .
C7_3 C 0.8044(2) 0.7296(2) 0.47318(17) 0.0356(6) Uani 1 1 d . . . . .
H7_3 H 0.794662 0.810782 0.504228 0.043 Uiso 1 1 calc R U . . .
C8_3 C 0.7287(3) 0.7360(3) 0.37786(18) 0.0613(10) Uani 1 1 d . . . . .
H8A_3 H 0.731113 0.826112 0.352797 0.092 Uiso 1 1 calc R U . . .
H8B_3 H 0.667076 0.723539 0.375354 0.092 Uiso 1 1 calc R U . . .
H8C_3 H 0.739411 0.662514 0.344153 0.092 Uiso 1 1 calc R U . . .
C9_3 C 0.9031(2) 0.7423(3) 0.4816(2) 0.0541(9) Uani 1 1 d . . . . .
H9A_3 H 0.907436 0.826989 0.452314 0.081 Uiso 1 1 calc R U . . .
H9B_3 H 0.916115 0.662042 0.454044 0.081 Uiso 1 1 calc R U . . .
H9C_3 H 0.949009 0.745913 0.543876 0.081 Uiso 1 1 calc R U . . .
C10_3 C 0.81093(16) 0.2092(2) 0.49406(15) 0.0255(5) Uani 1 1 d . . . . .
H10_3 H 0.821329 0.227101 0.441780 0.031 Uiso 1 1 calc R U . . .
C11_3 C 0.72113(17) 0.1254(2) 0.46280(17) 0.0346(6) Uani 1 1 d . . . . .
H11A_3 H 0.727932 0.038085 0.437301 0.052 Uiso 1 1 calc R U . . .
H11B_3 H 0.668725 0.178128 0.418285 0.052 Uiso 1 1 calc R U . . .
H11C_3 H 0.708906 0.106041 0.512675 0.052 Uiso 1 1 calc R U . . .
C12_3 C 0.89526(17) 0.1279(2) 0.56041(17) 0.0329(6) Uani 1 1 d . . . . .
H12A_3 H 0.901600 0.042027 0.533253 0.049 Uiso 1 1 calc R U . . .
H12B_3 H 0.886192 0.105783 0.611742 0.049 Uiso 1 1 calc R U . . .
H12C_3 H 0.952119 0.183624 0.578813 0.049 Uiso 1 1 calc R U . . .
C13_3 C 0.76410(15) 0.4955(2) 0.71892(14) 0.0233(5) Uani 1 1 d . . . . .
H13_3 H 0.748709 0.593481 0.725728 0.028 Uiso 1 1 calc R U . . .
C14_3 C 0.68400(18) 0.4047(3) 0.71440(17) 0.0352(6) Uani 1 1 d . . . . .
H14A_3 H 0.676800 0.418239 0.767591 0.053 Uiso 1 1 calc R U . . .
H14B_3 H 0.698254 0.307337 0.709944 0.053 Uiso 1 1 calc R U . . .
H14C_3 H 0.625688 0.430303 0.662759 0.053 Uiso 1 1 calc R U . . .
C15_3 C 0.85610(17) 0.4590(2) 0.79935(15) 0.0299(5) Uani 1 1 d . . . . .
H15A_3 H 0.847319 0.463198 0.852182 0.045 Uiso 1 1 calc R U . . .
H15B_3 H 0.904678 0.525111 0.804779 0.045 Uiso 1 1 calc R U . . .
H15C_3 H 0.875282 0.365422 0.792667 0.045 Uiso 1 1 calc R U . . .
O1_4 O 0.5061(3) 0.8282(5) 0.7441(3) 0.0501(11) Uani 0.465(3) 1 d . U P B -1
C1_4 C 0.4677(10) 0.5920(15) 0.7103(8) 0.063(3) Uani 0.465(3) 1 d . U P B -1
H1A_4 H 0.500996 0.566221 0.772510 0.095 Uiso 0.465(3) 1 calc R U P B -1
H1B_4 H 0.470574 0.515300 0.674286 0.095 Uiso 0.465(3) 1 calc R U P B -1
H1C_4 H 0.402067 0.612227 0.694390 0.095 Uiso 0.465(3) 1 calc R U P B -1
C2_4 C 0.5101(5) 0.7107(8) 0.6956(5) 0.0559(14) Uani 0.465(3) 1 d . U P B -1
H2A_4 H 0.478229 0.733176 0.632122 0.067 Uiso 0.465(3) 1 calc R U P B -1
H2B_4 H 0.576443 0.689716 0.712204 0.067 Uiso 0.465(3) 1 calc R U P B -1
C3_4 C 0.5352(5) 0.9516(8) 0.7187(5) 0.0572(14) Uani 0.465(3) 1 d . U P B -1
H3A_4 H 0.597662 0.936506 0.721977 0.069 Uiso 0.465(3) 1 calc R U P B -1
H3AB_4 H 0.490728 0.973086 0.656867 0.069 Uiso 0.465(3) 1 calc R U P B -1
C4_4 C 0.5399(11) 1.0638(15) 0.7713(9) 0.063(3) Uani 0.465(3) 1 d . U P B -1
H4A_4 H 0.477827 1.080960 0.766960 0.095 Uiso 0.465(3) 1 calc R U P B -1
H4B_4 H 0.560637 1.145974 0.751605 0.095 Uiso 0.465(3) 1 calc R U P B -1
H4C_4 H 0.584512 1.043645 0.832496 0.095 Uiso 0.465(3) 1 calc R U P B -1


_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
B1_1 C11_2 1.535(3) . ?
B1_1 C1_2 1.535(3) . ?
B1_1 C1_1 1.535(3) . ?
B1_1 C1_3 1.585(3) . ?
O1_1 C4_1 1.357(3) . ?
O1_1 C1_1 1.396(2) . ?
C2_1 C1_1 1.368(3) . ?
C2_1 C3_1 1.410(3) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.356(3) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C4_1 1.440(4) 3_676 ?
S1_2 C4_2 1.718(5) . ?
S1_2 C1_2 1.727(2) . ?
C1_2 C2_2 1.376(6) . ?
C2_2 C3_2 1.425(9) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.364(7) . ?
C3_2 H3_2 0.9500 . ?
C4_2 H4_2 0.9500 . ?
S11_2 C41_2 1.720(11) . ?
S11_2 C11_2 1.727(3) . ?
C11_2 C21_2 1.345(10) . ?
C21_2 C31_2 1.435(17) . ?
C21_2 H21_2 0.9500 . ?
C31_2 C41_2 1.345(16) . ?
C31_2 H31_2 0.9500 . ?
C41_2 H41_2 0.9500 . ?
C1_3 C2_3 1.404(3) . ?
C1_3 C6_3 1.411(3) . ?
C2_3 C3_3 1.396(3) . ?
C2_3 C7_3 1.526(3) . ?
C3_3 C4_3 1.388(3) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.397(3) . ?
C4_3 C10_3 1.519(3) . ?
C5_3 C6_3 1.396(3) . ?
C5_3 H5_3 0.9500 . ?
C6_3 C13_3 1.523(3) . ?
C7_3 C8_3 1.525(4) . ?
C7_3 C9_3 1.532(4) . ?
C7_3 H7_3 1.0000 . ?
C8_3 H8A_3 0.9800 . ?
C8_3 H8B_3 0.9800 . ?
C8_3 H8C_3 0.9800 . ?
C9_3 H9A_3 0.9800 . ?
C9_3 H9B_3 0.9800 . ?
C9_3 H9C_3 0.9800 . ?
C10_3 C11_3 1.522(3) . ?
C10_3 C12_3 1.527(3) . ?
C10_3 H10_3 1.0000 . ?
C11_3 H11A_3 0.9800 . ?
C11_3 H11B_3 0.9800 . ?
C11_3 H11C_3 0.9800 . ?
C12_3 H12A_3 0.9800 . ?
C12_3 H12B_3 0.9800 . ?
C12_3 H12C_3 0.9800 . ?
C13_3 C15_3 1.529(3) . ?
C13_3 C14_3 1.531(3) . ?
C13_3 H13_3 1.0000 . ?
C14_3 H14A_3 0.9800 . ?
C14_3 H14B_3 0.9800 . ?
C14_3 H14C_3 0.9800 . ?
C15_3 H15A_3 0.9800 . ?
C15_3 H15B_3 0.9800 . ?
C15_3 H15C_3 0.9800 . ?
O1_4 C3_4 1.422(8) . ?
O1_4 C2_4 1.428(8) . ?
C1_4 C2_4 1.417(14) . ?
C1_4 H1A_4 0.9800 . ?
C1_4 H1B_4 0.9800 . ?
C1_4 H1C_4 0.9800 . ?
C2_4 H2A_4 0.9900 . ?
C2_4 H2B_4 0.9900 . ?
C3_4 C4_4 1.392(13) . ?
C3_4 H3A_4 0.9900 . ?
C3_4 H3AB_4 0.9900 . ?
C4_4 H4A_4 0.9800 . ?
C4_4 H4B_4 0.9800 . ?
C4_4 H4C_4 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
C11_2 B1_1 C1_1 121.55(19) . . ?
C1_2 B1_1 C1_1 121.55(19) . . ?
C11_2 B1_1 C1_3 123.83(18) . . ?
C1_2 B1_1 C1_3 123.83(18) . . ?
C1_1 B1_1 C1_3 114.59(18) . . ?
C4_1 O1_1 C1_1 107.57(16) . . ?
C1_1 C2_1 C3_1 108.3(2) . . ?
C1_1 C2_1 H2_1 125.9 . . ?
C3_1 C2_1 H2_1 125.9 . . ?
C4_1 C3_1 C2_1 106.4(2) . . ?
C4_1 C3_1 H3_1 126.8 . . ?
C2_1 C3_1 H3_1 126.8 . . ?
C3_1 C4_1 O1_1 110.4(2) . . ?
C3_1 C4_1 C4_1 133.2(3) . 3_676 ?
O1_1 C4_1 C4_1 116.4(2) . 3_676 ?
C2_1 C1_1 O1_1 107.41(18) . . ?
C2_1 C1_1 B1_1 131.3(2) . . ?
O1_1 C1_1 B1_1 121.20(18) . . ?
C4_2 S1_2 C1_2 92.2(3) . . ?
C2_2 C1_2 B1_1 130.7(3) . . ?
C2_2 C1_2 S1_2 109.1(3) . . ?
B1_1 C1_2 S1_2 120.24(16) . . ?
C1_2 C2_2 C3_2 115.7(6) . . ?
C1_2 C2_2 H2_2 122.2 . . ?
C3_2 C2_2 H2_2 122.2 . . ?
C4_2 C3_2 C2_2 109.8(7) . . ?
C4_2 C3_2 H3_2 125.1 . . ?
C2_2 C3_2 H3_2 125.1 . . ?
C3_2 C4_2 S1_2 113.2(6) . . ?
C3_2 C4_2 H4_2 123.4 . . ?
S1_2 C4_2 H4_2 123.4 . . ?
C41_2 S11_2 C11_2 90.2(6) . . ?
C21_2 C11_2 B1_1 125.7(5) . . ?
C21_2 C11_2 S11_2 108.9(5) . . ?
B1_1 C11_2 S11_2 125.42(18) . . ?
C11_2 C21_2 C31_2 118.5(10) . . ?
C11_2 C21_2 H21_2 120.8 . . ?
C31_2 C21_2 H21_2 120.8 . . ?
C41_2 C31_2 C21_2 105.5(13) . . ?
C41_2 C31_2 H31_2 127.3 . . ?
C21_2 C31_2 H31_2 127.3 . . ?
C31_2 C41_2 S11_2 116.7(12) . . ?
C31_2 C41_2 H41_2 121.6 . . ?
S11_2 C41_2 H41_2 121.6 . . ?
C2_3 C1_3 C6_3 118.64(18) . . ?
C2_3 C1_3 B1_1 119.53(18) . . ?
C6_3 C1_3 B1_1 121.52(18) . . ?
C3_3 C2_3 C1_3 120.10(19) . . ?
C3_3 C2_3 C7_3 119.37(19) . . ?
C1_3 C2_3 C7_3 120.52(19) . . ?
C4_3 C3_3 C2_3 121.79(19) . . ?
C4_3 C3_3 H3_3 119.1 . . ?
C2_3 C3_3 H3_3 119.1 . . ?
C3_3 C4_3 C5_3 117.85(19) . . ?
C3_3 C4_3 C10_3 120.48(19) . . ?
C5_3 C4_3 C10_3 121.67(19) . . ?
C6_3 C5_3 C4_3 121.79(19) . . ?
C6_3 C5_3 H5_3 119.1 . . ?
C4_3 C5_3 H5_3 119.1 . . ?
C5_3 C6_3 C1_3 119.73(19) . . ?
C5_3 C6_3 C13_3 120.30(18) . . ?
C1_3 C6_3 C13_3 119.95(18) . . ?
C8_3 C7_3 C2_3 111.8(2) . . ?
C8_3 C7_3 C9_3 112.2(2) . . ?
C2_3 C7_3 C9_3 110.8(2) . . ?
C8_3 C7_3 H7_3 107.2 . . ?
C2_3 C7_3 H7_3 107.2 . . ?
C9_3 C7_3 H7_3 107.2 . . ?
C7_3 C8_3 H8A_3 109.5 . . ?
C7_3 C8_3 H8B_3 109.5 . . ?
H8A_3 C8_3 H8B_3 109.5 . . ?
C7_3 C8_3 H8C_3 109.5 . . ?
H8A_3 C8_3 H8C_3 109.5 . . ?
H8B_3 C8_3 H8C_3 109.5 . . ?
C7_3 C9_3 H9A_3 109.5 . . ?
C7_3 C9_3 H9B_3 109.5 . . ?
H9A_3 C9_3 H9B_3 109.5 . . ?
C7_3 C9_3 H9C_3 109.5 . . ?
H9A_3 C9_3 H9C_3 109.5 . . ?
H9B_3 C9_3 H9C_3 109.5 . . ?
C4_3 C10_3 C11_3 111.10(18) . . ?
C4_3 C10_3 C12_3 112.05(18) . . ?
C11_3 C10_3 C12_3 111.17(19) . . ?
C4_3 C10_3 H10_3 107.4 . . ?
C11_3 C10_3 H10_3 107.4 . . ?
C12_3 C10_3 H10_3 107.4 . . ?
C10_3 C11_3 H11A_3 109.5 . . ?
C10_3 C11_3 H11B_3 109.5 . . ?
H11A_3 C11_3 H11B_3 109.5 . . ?
C10_3 C11_3 H11C_3 109.5 . . ?
H11A_3 C11_3 H11C_3 109.5 . . ?
H11B_3 C11_3 H11C_3 109.5 . . ?
C10_3 C12_3 H12A_3 109.5 . . ?
C10_3 C12_3 H12B_3 109.5 . . ?
H12A_3 C12_3 H12B_3 109.5 . . ?
C10_3 C12_3 H12C_3 109.5 . . ?
H12A_3 C12_3 H12C_3 109.5 . . ?
H12B_3 C12_3 H12C_3 109.5 . . ?
C6_3 C13_3 C15_3 110.33(17) . . ?
C6_3 C13_3 C14_3 112.74(18) . . ?
C15_3 C13_3 C14_3 110.83(19) . . ?
C6_3 C13_3 H13_3 107.6 . . ?
C15_3 C13_3 H13_3 107.6 . . ?
C14_3 C13_3 H13_3 107.6 . . ?
C13_3 C14_3 H14A_3 109.5 . . ?
C13_3 C14_3 H14B_3 109.5 . . ?
H14A_3 C14_3 H14B_3 109.5 . . ?
C13_3 C14_3 H14C_3 109.5 . . ?
H14A_3 C14_3 H14C_3 109.5 . . ?
H14B_3 C14_3 H14C_3 109.5 . . ?
C13_3 C15_3 H15A_3 109.5 . . ?
C13_3 C15_3 H15B_3 109.5 . . ?
H15A_3 C15_3 H15B_3 109.5 . . ?
C13_3 C15_3 H15C_3 109.5 . . ?
H15A_3 C15_3 H15C_3 109.5 . . ?
H15B_3 C15_3 H15C_3 109.5 . . ?
C3_4 O1_4 C2_4 112.3(5) . . ?
C2_4 C1_4 H1A_4 109.5 . . ?
C2_4 C1_4 H1B_4 109.5 . . ?
H1A_4 C1_4 H1B_4 109.5 . . ?
C2_4 C1_4 H1C_4 109.5 . . ?
H1A_4 C1_4 H1C_4 109.5 . . ?
H1B_4 C1_4 H1C_4 109.5 . . ?
C1_4 C2_4 O1_4 112.7(8) . . ?
C1_4 C2_4 H2A_4 109.0 . . ?
O1_4 C2_4 H2A_4 109.0 . . ?
C1_4 C2_4 H2B_4 109.0 . . ?
O1_4 C2_4 H2B_4 109.0 . . ?
H2A_4 C2_4 H2B_4 107.8 . . ?
C4_4 C3_4 O1_4 112.5(8) . . ?
C4_4 C3_4 H3A_4 109.1 . . ?
O1_4 C3_4 H3A_4 109.1 . . ?
C4_4 C3_4 H3AB_4 109.1 . . ?
O1_4 C3_4 H3AB_4 109.1 . . ?
H3A_4 C3_4 H3AB_4 107.8 . . ?
C3_4 C4_4 H4A_4 109.5 . . ?
C3_4 C4_4 H4B_4 109.5 . . ?
H4A_4 C4_4 H4B_4 109.5 . . ?
C3_4 C4_4 H4C_4 109.5 . . ?
H4A_4 C4_4 H4C_4 109.5 . . ?
H4B_4 C4_4 H4C_4 109.5 . . ?

_refine_diff_density_max         0.313
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.062

