# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_MPASi-BS
_database_code_depnum_ccdc_archive 'CCDC 1948037'
loop_
_audit_author_name
_audit_author_address
'Kyohei Matsuo'
;Nara Institute of Science and Technology
Japan
;
_audit_update_record             
;
2019-08-20 deposited with the CCDC.	2019-10-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H52 B N S Si'
_chemical_formula_weight         773.91

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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                   16.28(3)
_cell_length_b                   8.916(15)
_cell_length_c                   30.47(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.92(3)
_cell_angle_gamma                90
_cell_volume                     4381(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    163(2)
_cell_measurement_reflns_used    6265
_cell_measurement_theta_min      2.7
_cell_measurement_theta_max      28.9

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_F_000             1648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.138
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
Absorption correction given as Multi-scan
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      163(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            46622
_diffrn_reflns_av_unetI/netI     0.0700
_diffrn_reflns_av_R_equivalents  0.0892
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.652
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10032
_reflns_number_gt                5930
_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       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0736P)²+0.4591P] 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         10032
_refine_ls_number_parameters     548
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1209
_refine_ls_R_factor_gt           0.0681
_refine_ls_wR_factor_ref         0.1773
_refine_ls_wR_factor_gt          0.1492
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.069
_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 0.54743(4) 0.38160(9) 0.29297(2) 0.0485(2) Uani 1 1 d . . . . .
B1 B 0.45686(18) 0.5745(3) 0.36190(9) 0.0353(6) Uani 1 1 d . . . . .
C1 C 0.44116(17) 0.4139(3) 0.29005(8) 0.0420(6) Uani 1 1 d . . . . .
C2 C 0.39256(19) 0.3444(3) 0.25416(9) 0.0532(8) Uani 1 1 d . . . . .
H1 H 0.418378 0.286992 0.233629 0.064 Uiso 1 1 calc R U . . .
C3 C 0.3083(2) 0.3589(4) 0.24863(10) 0.0630(9) Uani 1 1 d . . . . .
H2 H 0.275645 0.311137 0.224377 0.076 Uiso 1 1 calc R U . . .
C4 C 0.27027(19) 0.4434(4) 0.27836(10) 0.0637(9) Uani 1 1 d . . . . .
H3 H 0.211604 0.452803 0.274763 0.076 Uiso 1 1 calc R U . . .
C5 C 0.31793(17) 0.5127(4) 0.31280(9) 0.0520(8) Uani 1 1 d . . . . .
H4 H 0.291148 0.572125 0.332493 0.062 Uiso 1 1 calc R U . . .
C6 C 0.40512(16) 0.5004(3) 0.32054(8) 0.0385(6) Uani 1 1 d . . . . .
C7 C 0.59489(16) 0.4693(3) 0.34113(8) 0.0391(6) Uani 1 1 d . . . . .
C8 C 0.68084(16) 0.4507(3) 0.34950(9) 0.0417(6) Uani 1 1 d . . . . .
H5 H 0.707929 0.395421 0.329031 0.050 Uiso 1 1 calc R U . . .
C9 C 0.72789(16) 0.5108(3) 0.38693(9) 0.0405(6) Uani 1 1 d . . . . .
C10 C 0.68534(16) 0.5936(3) 0.41641(9) 0.0408(6) Uani 1 1 d . . . . .
H6 H 0.715024 0.636808 0.442377 0.049 Uiso 1 1 calc R U . . .
C11 C 0.60133(16) 0.6111(3) 0.40732(8) 0.0395(6) Uani 1 1 d . . . . .
H7 H 0.574713 0.667352 0.427787 0.047 Uiso 1 1 calc R U . . .
C12 C 0.55085(15) 0.5519(3) 0.36970(8) 0.0354(6) Uani 1 1 d . . . . .
C13 C 0.41286(14) 0.6634(3) 0.39689(8) 0.0335(5) Uani 1 1 d . . . . .
C14 C 0.37624(15) 0.5831(3) 0.42845(8) 0.0373(6) Uani 1 1 d . . . . .
C15 C 0.34259(16) 0.6590(3) 0.46160(8) 0.0409(6) Uani 1 1 d . . . . .
H8 H 0.317917 0.602621 0.482792 0.049 Uiso 1 1 calc R U . . .
C16 C 0.34376(16) 0.8133(3) 0.46480(8) 0.0414(6) Uani 1 1 d . . . . .
C17 C 0.37894(15) 0.8920(3) 0.43289(8) 0.0387(6) Uani 1 1 d . . . . .
H9 H 0.379342 0.998455 0.434060 0.046 Uiso 1 1 calc R U . . .
C18 C 0.41351(15) 0.8214(3) 0.39940(8) 0.0361(6) Uani 1 1 d . . . . .
C19 C 0.37596(17) 0.4133(3) 0.42804(8) 0.0410(6) Uani 1 1 d . . . . .
H10 H 0.397185 0.380637 0.400281 0.049 Uiso 1 1 calc R U . . .
C20 C 0.28882(19) 0.3494(4) 0.42668(12) 0.0656(9) Uani 1 1 d . . . . .
H11 H 0.268841 0.368170 0.455085 0.098 Uiso 1 1 calc R U . . .
H12 H 0.289953 0.241177 0.421245 0.098 Uiso 1 1 calc R U . . .
H13 H 0.251616 0.397927 0.402831 0.098 Uiso 1 1 calc R U . . .
C21 C 0.4353(2) 0.3510(3) 0.46705(10) 0.0603(8) Uani 1 1 d . . . . .
H14 H 0.491575 0.387056 0.465285 0.090 Uiso 1 1 calc R U . . .
H15 H 0.434524 0.241134 0.465964 0.090 Uiso 1 1 calc R U . . .
H16 H 0.417700 0.384828 0.494913 0.090 Uiso 1 1 calc R U . . .
C22 C 0.3062(2) 0.8932(3) 0.50085(9) 0.0568(8) Uani 1 1 d D . . . .
H17A H 0.336441 0.990561 0.506294 0.085 Uiso 0.509(7) 1 calc R U P A 3
H17B H 0.307760 0.820215 0.525861 0.085 Uiso 0.491(7) 1 calc R U P A 4
C23 C 0.2156(2) 0.9310(5) 0.48708(12) 0.0874(13) Uani 1 1 d . . . . .
H18 H 0.210428 1.001505 0.462186 0.131 Uiso 1 1 calc R U . . .
H19 H 0.192959 0.976753 0.512091 0.131 Uiso 1 1 calc R U . . .
H20 H 0.184781 0.839091 0.478065 0.131 Uiso 1 1 calc R U . . .
C24A C 0.3158(4) 0.8087(5) 0.54525(12) 0.0535(19) Uani 0.509(7) 1 d D . P A 3
H21A H 0.290047 0.867085 0.566976 0.080 Uiso 0.509(7) 1 calc R U P A 3
H22A H 0.288542 0.710755 0.541071 0.080 Uiso 0.509(7) 1 calc R U P A 3
H23A H 0.374803 0.794529 0.556011 0.080 Uiso 0.509(7) 1 calc R U P A 3
C24B C 0.3531(4) 1.0333(6) 0.5202(2) 0.073(3) Uani 0.491(7) 1 d D . P A 4
H21B H 0.324015 1.076943 0.543259 0.109 Uiso 0.491(7) 1 calc R U P A 4
H22B H 0.409498 1.005040 0.533138 0.109 Uiso 0.491(7) 1 calc R U P A 4
H23B H 0.355815 1.107104 0.496636 0.109 Uiso 0.491(7) 1 calc R U P A 4
C25 C 0.45132(16) 0.9127(3) 0.36510(9) 0.0429(6) Uani 1 1 d D . . . .
H24A H 0.500585 0.855156 0.358064 0.064 Uiso 0.59(2) 1 calc R U P B 1
H24B H 0.479622 0.842390 0.346467 0.064 Uiso 0.41(2) 1 calc R U P B 2
C26A C 0.3909(5) 0.9230(16) 0.3219(2) 0.062(3) Uani 0.59(2) 1 d D . P B 1
H25A H 0.371315 0.822248 0.312784 0.093 Uiso 0.59(2) 1 calc R U P B 1
H26A H 0.343476 0.985793 0.326588 0.093 Uiso 0.59(2) 1 calc R U P B 1
H27A H 0.419240 0.967400 0.298669 0.093 Uiso 0.59(2) 1 calc R U P B 1
C27A C 0.4826(8) 1.0677(9) 0.3799(3) 0.055(2) Uani 0.59(2) 1 d D . P B 1
H28A H 0.505641 1.117282 0.355621 0.082 Uiso 0.59(2) 1 calc R U P B 1
H29A H 0.436485 1.127497 0.388082 0.082 Uiso 0.59(2) 1 calc R U P B 1
H30A H 0.525730 1.058384 0.405561 0.082 Uiso 0.59(2) 1 calc R U P B 1
C26B C 0.3854(7) 1.002(2) 0.3345(6) 0.071(4) Uani 0.41(2) 1 d D . P B 2
H25B H 0.412320 1.058671 0.312993 0.107 Uiso 0.41(2) 1 calc R U P B 2
H26B H 0.345097 0.931818 0.318774 0.107 Uiso 0.41(2) 1 calc R U P B 2
H27B H 0.356815 1.070765 0.352302 0.107 Uiso 0.41(2) 1 calc R U P B 2
C27B C 0.5157(9) 1.0222(19) 0.3877(5) 0.070(4) Uani 0.41(2) 1 d D . P B 2
H28B H 0.539473 1.080134 0.365198 0.105 Uiso 0.41(2) 1 calc R U P B 2
H29B H 0.489232 1.090590 0.406691 0.105 Uiso 0.41(2) 1 calc R U P B 2
H30B H 0.559873 0.966228 0.405829 0.105 Uiso 0.41(2) 1 calc R U P B 2
N1 N 0.81446(13) 0.4928(3) 0.39572(7) 0.0436(6) Uani 1 1 d . . . . .
C28 C 0.85993(15) 0.4398(3) 0.36143(9) 0.0404(6) Uani 1 1 d . . . . .
C29 C 0.84911(17) 0.2952(3) 0.34597(11) 0.0513(8) Uani 1 1 d . . . . .
H31 H 0.813468 0.228518 0.358684 0.062 Uiso 1 1 calc R U . . .
C30 C 0.89026(18) 0.2480(3) 0.31195(11) 0.0563(8) Uani 1 1 d . . . . .
H32 H 0.880233 0.149616 0.300455 0.068 Uiso 1 1 calc R U . . .
C31 C 0.94554(18) 0.3386(3) 0.29403(10) 0.0525(8) Uani 1 1 d . . . . .
C32 C 0.95759(16) 0.4821(3) 0.31099(9) 0.0443(7) Uani 1 1 d . . . . .
H33 H 0.996576 0.545530 0.299653 0.053 Uiso 1 1 calc R U . . .
C33 C 0.91436(16) 0.5371(3) 0.34428(8) 0.0384(6) Uani 1 1 d . . . . .
C34 C 0.9904(2) 0.2849(4) 0.25671(12) 0.0789(11) Uani 1 1 d . . . . .
H34 H 0.952147 0.285138 0.228914 0.118 Uiso 1 1 calc R U . . .
H35 H 1.011082 0.182826 0.263078 0.118 Uiso 1 1 calc R U . . .
H36 H 1.037191 0.351822 0.253945 0.118 Uiso 1 1 calc R U . . .
C35 C 0.86132(16) 0.5643(3) 0.43386(9) 0.0445(7) Uani 1 1 d . . . . .
C36 C 0.85533(18) 0.5139(4) 0.47633(10) 0.0596(9) Uani 1 1 d . . . . .
H37 H 0.820664 0.431011 0.480671 0.071 Uiso 1 1 calc R U . . .
C37 C 0.9006(2) 0.5856(5) 0.51280(10) 0.0668(10) Uani 1 1 d . . . . .
H38 H 0.895463 0.551260 0.541816 0.080 Uiso 1 1 calc R U . . .
C38 C 0.9523(2) 0.7045(4) 0.50769(10) 0.0587(9) Uani 1 1 d . . . . .
C39 C 0.95900(18) 0.7501(3) 0.46521(9) 0.0503(7) Uani 1 1 d . . . . .
H39 H 0.995542 0.830347 0.461079 0.060 Uiso 1 1 calc R U . . .
C40 C 0.91388(16) 0.6826(3) 0.42761(8) 0.0410(6) Uani 1 1 d . . . . .
C41 C 0.9993(2) 0.7806(5) 0.54793(10) 0.0852(13) Uani 1 1 d . . . . .
H40 H 1.054820 0.808174 0.541747 0.128 Uiso 1 1 calc R U . . .
H41 H 1.004031 0.711870 0.573250 0.128 Uiso 1 1 calc R U . . .
H42 H 0.969411 0.871132 0.554856 0.128 Uiso 1 1 calc R U . . .
Si1 Si 0.92244(4) 0.72731(8) 0.36887(2) 0.03698(19) Uani 1 1 d . . . . .
C42 C 0.83108(16) 0.8393(3) 0.34300(8) 0.0374(6) Uani 1 1 d . . . . .
C43 C 0.81179(18) 0.8485(4) 0.29717(9) 0.0518(7) Uani 1 1 d . . . . .
H43 H 0.846559 0.799194 0.279107 0.062 Uiso 1 1 calc R U . . .
C44 C 0.7437(2) 0.9269(4) 0.27715(11) 0.0668(9) Uani 1 1 d . . . . .
H44 H 0.732945 0.933387 0.245764 0.080 Uiso 1 1 calc R U . . .
C45 C 0.6920(2) 0.9949(4) 0.30262(13) 0.0662(9) Uani 1 1 d . . . . .
H45 H 0.644763 1.048229 0.288987 0.079 Uiso 1 1 calc R U . . .
C46 C 0.70837(19) 0.9864(3) 0.34803(12) 0.0616(9) Uani 1 1 d . . . . .
H46 H 0.672186 1.033461 0.365767 0.074 Uiso 1 1 calc R U . . .
C47 C 0.77757(17) 0.9094(3) 0.36801(9) 0.0462(7) Uani 1 1 d . . . . .
H47 H 0.788397 0.904563 0.399418 0.055 Uiso 1 1 calc R U . . .
C48 C 1.02356(16) 0.8194(3) 0.36437(8) 0.0397(6) Uani 1 1 d . . . . .
C49 C 1.09848(17) 0.7418(3) 0.37228(9) 0.0481(7) Uani 1 1 d . . . . .
H48 H 1.097777 0.637050 0.377874 0.058 Uiso 1 1 calc R U . . .
C50 C 1.17380(18) 0.8135(4) 0.37220(10) 0.0591(8) Uani 1 1 d . . . . .
H49 H 1.224185 0.758491 0.377470 0.071 Uiso 1 1 calc R U . . .
C51 C 1.1748(2) 0.9648(4) 0.36443(11) 0.0627(9) Uani 1 1 d . . . . .
H50 H 1.226279 1.015244 0.364778 0.075 Uiso 1 1 calc R U . . .
C52 C 1.1024(2) 1.0436(4) 0.35618(11) 0.0606(8) Uani 1 1 d . . . . .
H51 H 1.103529 1.148185 0.350278 0.073 Uiso 1 1 calc R U . . .
C53 C 1.02780(18) 0.9713(3) 0.35644(9) 0.0499(7) Uani 1 1 d . . . . .
H52 H 0.977863 1.027521 0.351011 0.060 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 C1 1.744(4) . ?
S1 C7 1.746(3) . ?
B1 C12 1.529(5) . ?
B1 C6 1.563(4) . ?
B1 C13 1.577(4) . ?
C1 C6 1.397(4) . ?
C1 C2 1.403(4) . ?
C2 C3 1.365(5) . ?
C2 H1 0.9500 . ?
C3 C4 1.388(4) . ?
C3 H2 0.9500 . ?
C4 C5 1.364(4) . ?
C4 H3 0.9500 . ?
C5 C6 1.411(4) . ?
C5 H4 0.9500 . ?
C7 C8 1.397(4) . ?
C7 C12 1.409(4) . ?
C8 C9 1.391(4) . ?
C8 H5 0.9500 . ?
C9 N1 1.407(4) . ?
C9 C10 1.415(4) . ?
C10 C11 1.366(4) . ?
C10 H6 0.9500 . ?
C11 C12 1.417(4) . ?
C11 H7 0.9500 . ?
C13 C14 1.396(4) . ?
C13 C18 1.411(4) . ?
C14 C15 1.389(4) . ?
C14 C19 1.515(4) . ?
C15 C16 1.379(4) . ?
C15 H8 0.9500 . ?
C16 C17 1.385(4) . ?
C16 C22 1.508(4) . ?
C17 C18 1.383(4) . ?
C17 H9 0.9500 . ?
C18 C25 1.521(4) . ?
C19 C20 1.524(5) . ?
C19 C21 1.529(4) . ?
C19 H10 1.0000 . ?
C20 H11 0.9800 . ?
C20 H12 0.9800 . ?
C20 H13 0.9800 . ?
C21 H14 0.9800 . ?
C21 H15 0.9800 . ?
C21 H16 0.9800 . ?
C22 C23 1.515(5) . ?
C22 C24A 1.538(2) . ?
C22 C24B 1.539(2) . ?
C22 H17A 1.0000 . ?
C22 H17B 1.0000 . ?
C23 H18 0.9800 . ?
C23 H19 0.9800 . ?
C23 H20 0.9800 . ?
C24A H21A 0.9800 . ?
C24A H22A 0.9800 . ?
C24A H23A 0.9800 . ?
C24B H21B 0.9800 . ?
C24B H22B 0.9800 . ?
C24B H23B 0.9800 . ?
C25 C27A 1.520(7) . ?
C25 C27B 1.526(8) . ?
C25 C26A 1.534(7) . ?
C25 C26B 1.540(8) . ?
C25 H24A 1.0000 . ?
C25 H24B 1.0000 . ?
C26A H25A 0.9800 . ?
C26A H26A 0.9800 . ?
C26A H27A 0.9800 . ?
C27A H28A 0.9800 . ?
C27A H29A 0.9800 . ?
C27A H30A 0.9800 . ?
C26B H25B 0.9800 . ?
C26B H26B 0.9800 . ?
C26B H27B 0.9800 . ?
C27B H28B 0.9800 . ?
C27B H29B 0.9800 . ?
C27B H30B 0.9800 . ?
N1 C28 1.441(4) . ?
N1 C35 1.447(4) . ?
C28 C29 1.375(4) . ?
C28 C33 1.393(4) . ?
C29 C30 1.376(4) . ?
C29 H31 0.9500 . ?
C30 C31 1.377(4) . ?
C30 H32 0.9500 . ?
C31 C32 1.384(4) . ?
C31 C34 1.512(4) . ?
C32 C33 1.401(4) . ?
C32 H33 0.9500 . ?
C33 Si1 1.851(4) . ?
C34 H34 0.9800 . ?
C34 H35 0.9800 . ?
C34 H36 0.9800 . ?
C35 C36 1.386(4) . ?
C35 C40 1.387(4) . ?
C36 C37 1.401(5) . ?
C36 H37 0.9500 . ?
C37 C38 1.376(5) . ?
C37 H38 0.9500 . ?
C38 C39 1.375(5) . ?
C38 C41 1.514(5) . ?
C39 C40 1.408(4) . ?
C39 H39 0.9500 . ?
C40 Si1 1.858(4) . ?
C41 H40 0.9800 . ?
C41 H41 0.9800 . ?
C41 H42 0.9800 . ?
Si1 C48 1.862(4) . ?
Si1 C42 1.873(3) . ?
C42 C47 1.383(4) . ?
C42 C43 1.391(4) . ?
C43 C44 1.379(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.364(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.375(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.387(4) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C53 1.379(4) . ?
C48 C49 1.394(4) . ?
C49 C50 1.383(5) . ?
C49 H48 0.9500 . ?
C50 C51 1.370(5) . ?
C50 H49 0.9500 . ?
C51 C52 1.366(5) . ?
C51 H50 0.9500 . ?
C52 C53 1.376(4) . ?
C52 H51 0.9500 . ?
C53 H52 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
C1 S1 C7 106.86(14) . . ?
C12 B1 C6 119.1(2) . . ?
C12 B1 C13 120.0(2) . . ?
C6 B1 C13 120.9(2) . . ?
C6 C1 C2 121.2(3) . . ?
C6 C1 S1 124.2(2) . . ?
C2 C1 S1 114.6(2) . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 H1 119.9 . . ?
C1 C2 H1 119.9 . . ?
C2 C3 C4 120.2(3) . . ?
C2 C3 H2 119.9 . . ?
C4 C3 H2 119.9 . . ?
C5 C4 C3 119.4(3) . . ?
C5 C4 H3 120.3 . . ?
C3 C4 H3 120.3 . . ?
C4 C5 C6 123.1(3) . . ?
C4 C5 H4 118.5 . . ?
C6 C5 H4 118.5 . . ?
C1 C6 C5 115.9(2) . . ?
C1 C6 B1 122.7(3) . . ?
C5 C6 B1 121.3(2) . . ?
C8 C7 C12 122.1(3) . . ?
C8 C7 S1 114.6(2) . . ?
C12 C7 S1 123.3(2) . . ?
C9 C8 C7 121.9(2) . . ?
C9 C8 H5 119.0 . . ?
C7 C8 H5 119.0 . . ?
C8 C9 N1 122.4(2) . . ?
C8 C9 C10 117.3(3) . . ?
N1 C9 C10 120.3(3) . . ?
C11 C10 C9 119.7(3) . . ?
C11 C10 H6 120.2 . . ?
C9 C10 H6 120.2 . . ?
C10 C11 C12 125.0(2) . . ?
C10 C11 H7 117.5 . . ?
C12 C11 H7 117.5 . . ?
C7 C12 C11 114.0(3) . . ?
C7 C12 B1 123.8(2) . . ?
C11 C12 B1 122.2(2) . . ?
C14 C13 C18 118.3(2) . . ?
C14 C13 B1 119.0(3) . . ?
C18 C13 B1 122.5(2) . . ?
C15 C14 C13 120.0(3) . . ?
C15 C14 C19 119.5(2) . . ?
C13 C14 C19 120.5(2) . . ?
C16 C15 C14 122.3(2) . . ?
C16 C15 H8 118.9 . . ?
C14 C15 H8 118.9 . . ?
C15 C16 C17 117.3(2) . . ?
C15 C16 C22 121.4(2) . . ?
C17 C16 C22 121.3(3) . . ?
C18 C17 C16 122.5(3) . . ?
C18 C17 H9 118.8 . . ?
C16 C17 H9 118.8 . . ?
C17 C18 C13 119.6(2) . . ?
C17 C18 C25 120.5(3) . . ?
C13 C18 C25 119.9(2) . . ?
C14 C19 C20 112.0(2) . . ?
C14 C19 C21 110.9(2) . . ?
C20 C19 C21 111.8(3) . . ?
C14 C19 H10 107.3 . . ?
C20 C19 H10 107.3 . . ?
C21 C19 H10 107.3 . . ?
C19 C20 H11 109.5 . . ?
C19 C20 H12 109.5 . . ?
H11 C20 H12 109.5 . . ?
C19 C20 H13 109.5 . . ?
H11 C20 H13 109.5 . . ?
H12 C20 H13 109.5 . . ?
C19 C21 H14 109.5 . . ?
C19 C21 H15 109.5 . . ?
H14 C21 H15 109.5 . . ?
C19 C21 H16 109.5 . . ?
H14 C21 H16 109.5 . . ?
H15 C21 H16 109.5 . . ?
C16 C22 C23 112.4(3) . . ?
C16 C22 C24A 114.0(3) . . ?
C23 C22 C24A 109.2(3) . . ?
C16 C22 C24B 115.7(3) . . ?
C23 C22 C24B 109.8(4) . . ?
C16 C22 H17A 106.9 . . ?
C23 C22 H17A 106.9 . . ?
C24A C22 H17A 106.9 . . ?
C16 C22 H17B 106.1 . . ?
C23 C22 H17B 106.1 . . ?
C24B C22 H17B 106.1 . . ?
C22 C23 H18 109.5 . . ?
C22 C23 H19 109.5 . . ?
H18 C23 H19 109.5 . . ?
C22 C23 H20 109.5 . . ?
H18 C23 H20 109.5 . . ?
H19 C23 H20 109.5 . . ?
C22 C24A H21A 109.5 . . ?
C22 C24A H22A 109.5 . . ?
H21A C24A H22A 109.5 . . ?
C22 C24A H23A 109.5 . . ?
H21A C24A H23A 109.5 . . ?
H22A C24A H23A 109.5 . . ?
C22 C24B H21B 109.5 . . ?
C22 C24B H22B 109.5 . . ?
H21B C24B H22B 109.5 . . ?
C22 C24B H23B 109.5 . . ?
H21B C24B H23B 109.5 . . ?
H22B C24B H23B 109.5 . . ?
C27A C25 C18 115.7(4) . . ?
C18 C25 C27B 110.5(6) . . ?
C27A C25 C26A 110.5(5) . . ?
C18 C25 C26A 110.4(4) . . ?
C18 C25 C26B 112.1(5) . . ?
C27B C25 C26B 108.8(6) . . ?
C27A C25 H24A 106.6 . . ?
C18 C25 H24A 106.6 . . ?
C26A C25 H24A 106.6 . . ?
C18 C25 H24B 108.4 . . ?
C27B C25 H24B 108.4 . . ?
C26B C25 H24B 108.4 . . ?
C25 C26A H25A 109.5 . . ?
C25 C26A H26A 109.5 . . ?
H25A C26A H26A 109.5 . . ?
C25 C26A H27A 109.5 . . ?
H25A C26A H27A 109.5 . . ?
H26A C26A H27A 109.5 . . ?
C25 C27A H28A 109.5 . . ?
C25 C27A H29A 109.5 . . ?
H28A C27A H29A 109.5 . . ?
C25 C27A H30A 109.5 . . ?
H28A C27A H30A 109.5 . . ?
H29A C27A H30A 109.5 . . ?
C25 C26B H25B 109.5 . . ?
C25 C26B H26B 109.5 . . ?
H25B C26B H26B 109.5 . . ?
C25 C26B H27B 109.5 . . ?
H25B C26B H27B 109.5 . . ?
H26B C26B H27B 109.5 . . ?
C25 C27B H28B 109.5 . . ?
C25 C27B H29B 109.5 . . ?
H28B C27B H29B 109.5 . . ?
C25 C27B H30B 109.5 . . ?
H28B C27B H30B 109.5 . . ?
H29B C27B H30B 109.5 . . ?
C9 N1 C28 120.0(2) . . ?
C9 N1 C35 120.4(2) . . ?
C28 N1 C35 117.4(2) . . ?
C29 C28 C33 120.9(3) . . ?
C29 C28 N1 120.1(2) . . ?
C33 C28 N1 119.0(3) . . ?
C28 C29 C30 119.5(3) . . ?
C28 C29 H31 120.2 . . ?
C30 C29 H31 120.2 . . ?
C29 C30 C31 122.1(3) . . ?
C29 C30 H32 118.9 . . ?
C31 C30 H32 118.9 . . ?
C30 C31 C32 117.5(3) . . ?
C30 C31 C34 121.5(3) . . ?
C32 C31 C34 121.0(3) . . ?
C31 C32 C33 122.3(3) . . ?
C31 C32 H33 118.8 . . ?
C33 C32 H33 118.8 . . ?
C28 C33 C32 117.6(3) . . ?
C28 C33 Si1 115.6(2) . . ?
C32 C33 Si1 126.8(2) . . ?
C31 C34 H34 109.5 . . ?
C31 C34 H35 109.5 . . ?
H34 C34 H35 109.5 . . ?
C31 C34 H36 109.5 . . ?
H34 C34 H36 109.5 . . ?
H35 C34 H36 109.5 . . ?
C36 C35 C40 119.9(3) . . ?
C36 C35 N1 120.6(3) . . ?
C40 C35 N1 119.4(2) . . ?
C35 C36 C37 119.7(3) . . ?
C35 C36 H37 120.1 . . ?
C37 C36 H37 120.1 . . ?
C38 C37 C36 121.7(3) . . ?
C38 C37 H38 119.2 . . ?
C36 C37 H38 119.2 . . ?
C39 C38 C37 117.6(3) . . ?
C39 C38 C41 122.2(4) . . ?
C37 C38 C41 120.2(3) . . ?
C38 C39 C40 122.6(3) . . ?
C38 C39 H39 118.7 . . ?
C40 C39 H39 118.7 . . ?
C35 C40 C39 118.4(3) . . ?
C35 C40 Si1 115.1(2) . . ?
C39 C40 Si1 126.3(2) . . ?
C38 C41 H40 109.5 . . ?
C38 C41 H41 109.5 . . ?
H40 C41 H41 109.5 . . ?
C38 C41 H42 109.5 . . ?
H40 C41 H42 109.5 . . ?
H41 C41 H42 109.5 . . ?
C33 Si1 C40 100.53(14) . . ?
C33 Si1 C48 112.86(13) . . ?
C40 Si1 C48 110.50(12) . . ?
C33 Si1 C42 108.07(14) . . ?
C40 Si1 C42 111.06(13) . . ?
C48 Si1 C42 113.12(17) . . ?
C47 C42 C43 117.0(3) . . ?
C47 C42 Si1 122.2(2) . . ?
C43 C42 Si1 120.7(2) . . ?
C44 C43 C42 122.0(3) . . ?
C44 C43 H43 119.0 . . ?
C42 C43 H43 119.0 . . ?
C45 C44 C43 119.7(3) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C44 C45 C46 120.0(3) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 C47 120.1(3) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 H46 119.9 . . ?
C42 C47 C46 121.2(3) . . ?
C42 C47 H47 119.4 . . ?
C46 C47 H47 119.4 . . ?
C53 C48 C49 117.0(3) . . ?
C53 C48 Si1 120.8(2) . . ?
C49 C48 Si1 122.0(2) . . ?
C50 C49 C48 121.7(3) . . ?
C50 C49 H48 119.2 . . ?
C48 C49 H48 119.2 . . ?
C51 C50 C49 119.1(3) . . ?
C51 C50 H49 120.4 . . ?
C49 C50 H49 120.4 . . ?
C52 C51 C50 120.5(3) . . ?
C52 C51 H50 119.7 . . ?
C50 C51 H50 119.7 . . ?
C51 C52 C53 119.8(3) . . ?
C51 C52 H51 120.1 . . ?
C53 C52 H51 120.1 . . ?
C52 C53 C48 121.8(3) . . ?
C52 C53 H52 119.1 . . ?
C48 C53 H52 119.1 . . ?

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
C7 S1 C1 C6 2.6(3) . . . . ?
C7 S1 C1 C2 -177.0(2) . . . . ?
C6 C1 C2 C3 -0.7(4) . . . . ?
S1 C1 C2 C3 178.9(2) . . . . ?
C1 C2 C3 C4 0.4(5) . . . . ?
C2 C3 C4 C5 0.7(5) . . . . ?
C3 C4 C5 C6 -1.5(5) . . . . ?
C2 C1 C6 C5 0.0(4) . . . . ?
S1 C1 C6 C5 -179.6(2) . . . . ?
C2 C1 C6 B1 177.6(3) . . . . ?
S1 C1 C6 B1 -1.9(4) . . . . ?
C4 C5 C6 C1 1.1(4) . . . . ?
C4 C5 C6 B1 -176.6(3) . . . . ?
C12 B1 C6 C1 -0.1(4) . . . . ?
C13 B1 C6 C1 -176.4(2) . . . . ?
C12 B1 C6 C5 177.4(2) . . . . ?
C13 B1 C6 C5 1.1(4) . . . . ?
C1 S1 C7 C8 178.1(2) . . . . ?
C1 S1 C7 C12 -1.6(3) . . . . ?
C12 C7 C8 C9 1.0(4) . . . . ?
S1 C7 C8 C9 -178.7(2) . . . . ?
C7 C8 C9 N1 179.9(2) . . . . ?
C7 C8 C9 C10 -0.6(4) . . . . ?
C8 C9 C10 C11 0.1(4) . . . . ?
N1 C9 C10 C11 179.6(2) . . . . ?
C9 C10 C11 C12 0.0(4) . . . . ?
C8 C7 C12 C11 -0.8(4) . . . . ?
S1 C7 C12 C11 178.85(19) . . . . ?
C8 C7 C12 B1 -179.8(2) . . . . ?
S1 C7 C12 B1 -0.1(4) . . . . ?
C10 C11 C12 C7 0.4(4) . . . . ?
C10 C11 C12 B1 179.3(2) . . . . ?
C6 B1 C12 C7 1.2(4) . . . . ?
C13 B1 C12 C7 177.5(2) . . . . ?
C6 B1 C12 C11 -177.7(2) . . . . ?
C13 B1 C12 C11 -1.4(4) . . . . ?
C12 B1 C13 C14 -97.3(3) . . . . ?
C6 B1 C13 C14 79.0(3) . . . . ?
C12 B1 C13 C18 78.6(3) . . . . ?
C6 B1 C13 C18 -105.2(3) . . . . ?
C18 C13 C14 C15 -0.8(4) . . . . ?
B1 C13 C14 C15 175.2(2) . . . . ?
C18 C13 C14 C19 -178.3(2) . . . . ?
B1 C13 C14 C19 -2.3(4) . . . . ?
C13 C14 C15 C16 0.0(4) . . . . ?
C19 C14 C15 C16 177.5(3) . . . . ?
C14 C15 C16 C17 1.1(4) . . . . ?
C14 C15 C16 C22 179.5(3) . . . . ?
C15 C16 C17 C18 -1.4(4) . . . . ?
C22 C16 C17 C18 -179.8(3) . . . . ?
C16 C17 C18 C13 0.5(4) . . . . ?
C16 C17 C18 C25 179.9(2) . . . . ?
C14 C13 C18 C17 0.6(4) . . . . ?
B1 C13 C18 C17 -175.3(2) . . . . ?
C14 C13 C18 C25 -178.8(2) . . . . ?
B1 C13 C18 C25 5.3(4) . . . . ?
C15 C14 C19 C20 56.8(3) . . . . ?
C13 C14 C19 C20 -125.7(3) . . . . ?
C15 C14 C19 C21 -68.9(3) . . . . ?
C13 C14 C19 C21 108.6(3) . . . . ?
C15 C16 C22 C23 -90.0(4) . . . . ?
C17 C16 C22 C23 88.3(4) . . . . ?
C15 C16 C22 C24A 34.9(5) . . . . ?
C17 C16 C22 C24A -146.8(4) . . . . ?
C15 C16 C22 C24B 142.7(4) . . . . ?
C17 C16 C22 C24B -38.9(5) . . . . ?
C17 C18 C25 C27A 25.6(7) . . . . ?
C13 C18 C25 C27A -155.0(6) . . . . ?
C17 C18 C25 C27B 53.6(9) . . . . ?
C13 C18 C25 C27B -127.0(8) . . . . ?
C17 C18 C25 C26A -100.8(7) . . . . ?
C13 C18 C25 C26A 78.6(7) . . . . ?
C17 C18 C25 C26B -68.0(11) . . . . ?
C13 C18 C25 C26B 111.4(10) . . . . ?
C8 C9 N1 C28 13.9(4) . . . . ?
C10 C9 N1 C28 -165.6(2) . . . . ?
C8 C9 N1 C35 176.6(2) . . . . ?
C10 C9 N1 C35 -2.9(4) . . . . ?
C9 N1 C28 C29 -67.5(3) . . . . ?
C35 N1 C28 C29 129.2(3) . . . . ?
C9 N1 C28 C33 112.3(3) . . . . ?
C35 N1 C28 C33 -51.0(3) . . . . ?
C33 C28 C29 C30 -2.5(4) . . . . ?
N1 C28 C29 C30 177.3(3) . . . . ?
C28 C29 C30 C31 3.2(5) . . . . ?
C29 C30 C31 C32 -1.1(4) . . . . ?
C29 C30 C31 C34 179.9(3) . . . . ?
C30 C31 C32 C33 -1.7(4) . . . . ?
C34 C31 C32 C33 177.3(3) . . . . ?
C29 C28 C33 C32 -0.2(4) . . . . ?
N1 C28 C33 C32 180.0(2) . . . . ?
C29 C28 C33 Si1 -179.6(2) . . . . ?
N1 C28 C33 Si1 0.6(3) . . . . ?
C31 C32 C33 C28 2.4(4) . . . . ?
C31 C32 C33 Si1 -178.4(2) . . . . ?
C9 N1 C35 C36 71.1(3) . . . . ?
C28 N1 C35 C36 -125.7(3) . . . . ?
C9 N1 C35 C40 -110.2(3) . . . . ?
C28 N1 C35 C40 53.0(3) . . . . ?
C40 C35 C36 C37 1.9(4) . . . . ?
N1 C35 C36 C37 -179.4(2) . . . . ?
C35 C36 C37 C38 -1.0(5) . . . . ?
C36 C37 C38 C39 -0.8(4) . . . . ?
C36 C37 C38 C41 179.1(3) . . . . ?
C37 C38 C39 C40 1.6(4) . . . . ?
C41 C38 C39 C40 -178.3(3) . . . . ?
C36 C35 C40 C39 -1.1(4) . . . . ?
N1 C35 C40 C39 -179.8(2) . . . . ?
C36 C35 C40 Si1 175.0(2) . . . . ?
N1 C35 C40 Si1 -3.8(3) . . . . ?
C38 C39 C40 C35 -0.7(4) . . . . ?
C38 C39 C40 Si1 -176.2(2) . . . . ?
C28 C33 Si1 C40 36.7(2) . . . . ?
C32 C33 Si1 C40 -142.6(2) . . . . ?
C28 C33 Si1 C48 154.4(2) . . . . ?
C32 C33 Si1 C48 -24.8(3) . . . . ?
C28 C33 Si1 C42 -79.7(3) . . . . ?
C32 C33 Si1 C42 101.0(3) . . . . ?
C35 C40 Si1 C33 -35.0(2) . . . . ?
C39 C40 Si1 C33 140.7(2) . . . . ?
C35 C40 Si1 C48 -154.45(19) . . . . ?
C39 C40 Si1 C48 21.2(3) . . . . ?
C35 C40 Si1 C42 79.2(3) . . . . ?
C39 C40 Si1 C42 -105.2(3) . . . . ?
C33 Si1 C42 C47 124.6(2) . . . . ?
C40 Si1 C42 C47 15.2(3) . . . . ?
C48 Si1 C42 C47 -109.7(2) . . . . ?
C33 Si1 C42 C43 -51.9(2) . . . . ?
C40 Si1 C42 C43 -161.3(2) . . . . ?
C48 Si1 C42 C43 73.8(2) . . . . ?
C47 C42 C43 C44 1.7(4) . . . . ?
Si1 C42 C43 C44 178.3(2) . . . . ?
C42 C43 C44 C45 -1.7(5) . . . . ?
C43 C44 C45 C46 0.6(5) . . . . ?
C44 C45 C46 C47 0.3(5) . . . . ?
C43 C42 C47 C46 -0.7(4) . . . . ?
Si1 C42 C47 C46 -177.3(2) . . . . ?
C45 C46 C47 C42 -0.3(5) . . . . ?
C33 Si1 C48 C53 143.0(2) . . . . ?
C40 Si1 C48 C53 -105.3(2) . . . . ?
C42 Si1 C48 C53 19.9(3) . . . . ?
C33 Si1 C48 C49 -42.2(3) . . . . ?
C40 Si1 C48 C49 69.5(2) . . . . ?
C42 Si1 C48 C49 -165.3(2) . . . . ?
C53 C48 C49 C50 0.0(4) . . . . ?
Si1 C48 C49 C50 -175.0(2) . . . . ?
C48 C49 C50 C51 0.4(4) . . . . ?
C49 C50 C51 C52 -1.0(5) . . . . ?
C50 C51 C52 C53 1.2(5) . . . . ?
C51 C52 C53 C48 -0.7(5) . . . . ?
C49 C48 C53 C52 0.2(4) . . . . ?
Si1 C48 C53 C52 175.2(2) . . . . ?

_refine_diff_density_max         0.313
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.053

####################################################################### 
# 
# 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_MCz-BS
_database_code_depnum_ccdc_archive 'CCDC 1948040'
loop_
_audit_author_name
_audit_author_address
'Kyohei Matsuo'
;Nara Institute of Science and Technology
Japan
;
_audit_update_record             
;
2019-08-20 deposited with the CCDC.	2019-10-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H46 B N S'
_chemical_formula_weight         619.68

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'
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                   10.103(8)
_cell_length_b                   12.791(10)
_cell_length_c                   13.778(12)
_cell_angle_alpha                84.552(16)
_cell_angle_beta                 86.292(18)
_cell_angle_gamma                83.85(2)
_cell_volume                     1760(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    163(2)
_cell_measurement_reflns_used    4485
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      30.3

_exptl_crystal_description       Rod
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_F_000             664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.123
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.328
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
Absorption correction given as Multi-scan
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      163(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            17959
_diffrn_reflns_av_unetI/netI     0.0813
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.031
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             7985
_reflns_number_gt                5281
_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       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.2000P)²] 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         7985
_refine_ls_number_parameters     425
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1240
_refine_ls_R_factor_gt           0.0800
_refine_ls_wR_factor_ref         0.3052
_refine_ls_wR_factor_gt          0.2131
_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 -0.00107(8) 0.15557(7) 0.52498(6) 0.0266(3) Uani 1 1 d . . . . .
B1 B 0.1019(3) 0.1676(3) 0.7409(2) 0.0174(6) Uani 1 1 d . . . . .
C1 C -0.0642(3) 0.0947(2) 0.6353(2) 0.0209(6) Uani 1 1 d . . . . .
C2 C -0.1704(3) 0.0344(3) 0.6243(3) 0.0273(7) Uani 1 1 d . . . . .
H1 H -0.203095 0.030697 0.561707 0.033 Uiso 1 1 calc R U . . .
C3 C -0.2262(3) -0.0193(3) 0.7061(3) 0.0283(7) Uani 1 1 d . . . . .
H2 H -0.297055 -0.060878 0.699378 0.034 Uiso 1 1 calc R U . . .
C4 C -0.1801(3) -0.0132(3) 0.7980(3) 0.0269(7) Uani 1 1 d . . . . .
H3 H -0.219487 -0.050083 0.853776 0.032 Uiso 1 1 calc R U . . .
C5 C -0.0766(3) 0.0467(2) 0.8079(2) 0.0216(6) Uani 1 1 d . . . . .
H4 H -0.045886 0.050590 0.871109 0.026 Uiso 1 1 calc R U . . .
C6 C -0.0152(3) 0.1021(2) 0.7270(2) 0.0178(6) Uani 1 1 d . . . . .
C7 C 0.1383(3) 0.2147(2) 0.5541(2) 0.0203(6) Uani 1 1 d . . . . .
C8 C 0.2101(3) 0.2602(3) 0.4732(2) 0.0232(7) Uani 1 1 d . . . . .
H5 H 0.182412 0.257447 0.408943 0.028 Uiso 1 1 calc R U . . .
C9 C 0.3223(3) 0.3095(2) 0.4883(2) 0.0232(7) Uani 1 1 d . . . . .
C10 C 0.3637(3) 0.3147(3) 0.5816(2) 0.0260(7) Uani 1 1 d . . . . .
H6 H 0.440107 0.349014 0.591103 0.031 Uiso 1 1 calc R U . . .
C11 C 0.2925(3) 0.2694(3) 0.6605(2) 0.0241(7) Uani 1 1 d . . . . .
H7 H 0.321750 0.272606 0.724184 0.029 Uiso 1 1 calc R U . . .
C12 C 0.1771(3) 0.2180(2) 0.6498(2) 0.0198(6) Uani 1 1 d . . . . .
C13 C 0.1527(3) 0.1839(2) 0.8440(2) 0.0172(6) Uani 1 1 d . . . . .
C14 C 0.2541(3) 0.1142(2) 0.8867(2) 0.0176(6) Uani 1 1 d . . . . .
C15 C 0.3182(3) 0.1442(2) 0.9647(2) 0.0207(6) Uani 1 1 d . . . . .
H8 H 0.388218 0.097406 0.992113 0.025 Uiso 1 1 calc R U . . .
C16 C 0.2831(3) 0.2405(2) 1.0037(2) 0.0214(6) Uani 1 1 d . . . . .
C17 C 0.1763(3) 0.3053(2) 0.9649(2) 0.0222(6) Uani 1 1 d . . . . .
H9 H 0.147520 0.369564 0.992775 0.027 Uiso 1 1 calc R U . . .
C18 C 0.1107(3) 0.2788(2) 0.8866(2) 0.0193(6) Uani 1 1 d . . . . .
C19 C 0.2954(3) 0.0072(2) 0.8470(2) 0.0209(6) Uani 1 1 d . . . . .
H10 H 0.232675 -0.000944 0.795641 0.025 Uiso 1 1 calc R U . . .
C20 C 0.2811(4) -0.0834(3) 0.9265(3) 0.0333(8) Uani 1 1 d . . . . .
H11 H 0.337735 -0.075656 0.979919 0.050 Uiso 1 1 calc R U . . .
H12 H 0.308477 -0.150793 0.898998 0.050 Uiso 1 1 calc R U . . .
H13 H 0.187887 -0.081780 0.951372 0.050 Uiso 1 1 calc R U . . .
C21 C 0.4357(3) -0.0001(3) 0.7988(3) 0.0288(7) Uani 1 1 d . . . . .
H14 H 0.441411 0.056649 0.746169 0.043 Uiso 1 1 calc R U . . .
H15 H 0.455770 -0.068581 0.771813 0.043 Uiso 1 1 calc R U . . .
H16 H 0.500075 0.006861 0.847439 0.043 Uiso 1 1 calc R U . . .
C22 C 0.3601(3) 0.2742(3) 1.0843(2) 0.0249(7) Uani 1 1 d . . . . .
H17 H 0.423651 0.212422 1.106279 0.030 Uiso 1 1 calc R U . . .
C23 C 0.2714(4) 0.3037(3) 1.1729(3) 0.0307(8) Uani 1 1 d . . . . .
H18 H 0.211305 0.366883 1.154919 0.046 Uiso 1 1 calc R U . . .
H19 H 0.326925 0.317908 1.224911 0.046 Uiso 1 1 calc R U . . .
H20 H 0.218889 0.245182 1.195900 0.046 Uiso 1 1 calc R U . . .
C24 C 0.4437(4) 0.3651(3) 1.0473(3) 0.0424(10) Uani 1 1 d . . . . .
H21 H 0.498998 0.345808 0.989323 0.064 Uiso 1 1 calc R U . . .
H22 H 0.501143 0.378240 1.098527 0.064 Uiso 1 1 calc R U . . .
H23 H 0.384251 0.428986 1.030379 0.064 Uiso 1 1 calc R U . . .
C25 C -0.0071(3) 0.3511(3) 0.8462(2) 0.0253(7) Uani 1 1 d . . . . .
H24 H -0.043138 0.314588 0.794080 0.030 Uiso 1 1 calc R U . . .
C26 C -0.1200(4) 0.3691(3) 0.9247(3) 0.0378(9) Uani 1 1 d . . . . .
H25 H -0.143705 0.300864 0.955330 0.057 Uiso 1 1 calc R U . . .
H26 H -0.198013 0.407973 0.894488 0.057 Uiso 1 1 calc R U . . .
H27 H -0.090303 0.410107 0.974303 0.057 Uiso 1 1 calc R U . . .
C27 C 0.0331(4) 0.4560(3) 0.7995(3) 0.0406(9) Uani 1 1 d . . . . .
H28 H 0.061174 0.496773 0.849827 0.061 Uiso 1 1 calc R U . . .
H29 H -0.042955 0.495463 0.767329 0.061 Uiso 1 1 calc R U . . .
H30 H 0.107137 0.443416 0.751031 0.061 Uiso 1 1 calc R U . . .
N1 N 0.3986(3) 0.3544(2) 0.40596(19) 0.0216(6) Uani 1 1 d . . . . .
C28 C 0.5235(3) 0.3087(2) 0.3703(2) 0.0187(6) Uani 1 1 d . . . . .
C29 C 0.5902(3) 0.2083(2) 0.3914(2) 0.0243(7) Uani 1 1 d . . . . .
C30 C 0.7148(3) 0.1889(3) 0.3440(3) 0.0278(7) Uani 1 1 d . . . . .
H31 H 0.763560 0.122020 0.358328 0.033 Uiso 1 1 calc R U . . .
C31 C 0.7730(3) 0.2616(3) 0.2764(3) 0.0273(7) Uani 1 1 d . . . . .
C32 C 0.7020(3) 0.3585(2) 0.2538(2) 0.0249(7) Uani 1 1 d . . . . .
H32 H 0.737593 0.408276 0.206282 0.030 Uiso 1 1 calc R U . . .
C33 C 0.5777(3) 0.3828(2) 0.3011(2) 0.0199(6) Uani 1 1 d . . . . .
C34 C 0.5354(4) 0.1222(3) 0.4594(3) 0.0352(8) Uani 1 1 d . . . . .
H33 H 0.594717 0.056682 0.455717 0.053 Uiso 1 1 calc R U . . .
H34 H 0.446522 0.111075 0.440249 0.053 Uiso 1 1 calc R U . . .
H35 H 0.529187 0.142728 0.526365 0.053 Uiso 1 1 calc R U . . .
C35 C 0.9107(4) 0.2341(3) 0.2308(3) 0.0420(10) Uani 1 1 d . . . . .
H36 H 0.917786 0.270027 0.164890 0.063 Uiso 1 1 calc R U . . .
H37 H 0.926268 0.157547 0.227108 0.063 Uiso 1 1 calc R U . . .
H38 H 0.977369 0.256707 0.270699 0.063 Uiso 1 1 calc R U . . .
C36 C 0.3776(3) 0.4591(2) 0.3639(2) 0.0193(6) Uani 1 1 d . . . . .
C37 C 0.2752(3) 0.5393(3) 0.3814(2) 0.0268(7) Uani 1 1 d . . . . .
C38 C 0.2840(3) 0.6338(3) 0.3262(3) 0.0283(7) Uani 1 1 d . . . . .
H39 H 0.217027 0.689994 0.337753 0.034 Uiso 1 1 calc R U . . .
C39 C 0.3850(3) 0.6533(2) 0.2538(2) 0.0232(7) Uani 1 1 d . . . . .
C40 C 0.4870(3) 0.5736(2) 0.2387(2) 0.0203(6) Uani 1 1 d . . . . .
H40 H 0.557377 0.584401 0.190841 0.024 Uiso 1 1 calc R U . . .
C41 C 0.4839(3) 0.4768(2) 0.2957(2) 0.0173(6) Uani 1 1 d . . . . .
C42 C 0.1599(4) 0.5278(3) 0.4570(4) 0.0516(12) Uani 1 1 d . . . . .
H41 H 0.094619 0.590018 0.449369 0.077 Uiso 1 1 calc R U . . .
H42 H 0.193607 0.521617 0.522673 0.077 Uiso 1 1 calc R U . . .
H43 H 0.117359 0.464424 0.447754 0.077 Uiso 1 1 calc R U . . .
C43 C 0.3848(4) 0.7590(3) 0.1962(3) 0.0353(8) Uani 1 1 d . . . . .
H44 H 0.473990 0.766879 0.165715 0.053 Uiso 1 1 calc R U . . .
H45 H 0.360209 0.814945 0.239937 0.053 Uiso 1 1 calc R U . . .
H46 H 0.320222 0.764271 0.145487 0.053 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 C7 1.753(3) . ?
S1 C1 1.755(3) . ?
B1 C12 1.548(4) . ?
B1 C6 1.552(4) . ?
B1 C13 1.582(4) . ?
C1 C6 1.401(4) . ?
C1 C2 1.410(4) . ?
C2 C3 1.384(5) . ?
C2 H1 0.9500 . ?
C3 C4 1.389(5) . ?
C3 H2 0.9500 . ?
C4 C5 1.382(4) . ?
C4 H3 0.9500 . ?
C5 C6 1.410(4) . ?
C5 H4 0.9500 . ?
C7 C8 1.404(4) . ?
C7 C12 1.406(4) . ?
C8 C9 1.391(4) . ?
C8 H5 0.9500 . ?
C9 C10 1.387(5) . ?
C9 N1 1.439(4) . ?
C10 C11 1.379(4) . ?
C10 H6 0.9500 . ?
C11 C12 1.421(4) . ?
C11 H7 0.9500 . ?
C13 C14 1.405(4) . ?
C13 C18 1.411(4) . ?
C14 C15 1.394(4) . ?
C14 C19 1.528(4) . ?
C15 C16 1.393(4) . ?
C15 H8 0.9500 . ?
C16 C17 1.391(4) . ?
C16 C22 1.516(4) . ?
C17 C18 1.388(4) . ?
C17 H9 0.9500 . ?
C18 C25 1.527(4) . ?
C19 C21 1.523(4) . ?
C19 C20 1.528(4) . ?
C19 H10 1.0000 . ?
C20 H11 0.9800 . ?
C20 H12 0.9800 . ?
C20 H13 0.9800 . ?
C21 H14 0.9800 . ?
C21 H15 0.9800 . ?
C21 H16 0.9800 . ?
C22 C23 1.519(5) . ?
C22 C24 1.538(5) . ?
C22 H17 1.0000 . ?
C23 H18 0.9800 . ?
C23 H19 0.9800 . ?
C23 H20 0.9800 . ?
C24 H21 0.9800 . ?
C24 H22 0.9800 . ?
C24 H23 0.9800 . ?
C25 C27 1.516(5) . ?
C25 C26 1.534(5) . ?
C25 H24 1.0000 . ?
C26 H25 0.9800 . ?
C26 H26 0.9800 . ?
C26 H27 0.9800 . ?
C27 H28 0.9800 . ?
C27 H29 0.9800 . ?
C27 H30 0.9800 . ?
N1 C36 1.408(4) . ?
N1 C28 1.411(4) . ?
C28 C29 1.399(4) . ?
C28 C33 1.407(4) . ?
C29 C30 1.389(5) . ?
C29 C34 1.506(4) . ?
C30 C31 1.400(5) . ?
C30 H31 0.9500 . ?
C31 C32 1.384(5) . ?
C31 C35 1.509(5) . ?
C32 C33 1.395(4) . ?
C32 H32 0.9500 . ?
C33 C41 1.448(4) . ?
C34 H33 0.9800 . ?
C34 H34 0.9800 . ?
C34 H35 0.9800 . ?
C35 H36 0.9800 . ?
C35 H37 0.9800 . ?
C35 H38 0.9800 . ?
C36 C37 1.402(4) . ?
C36 C41 1.403(4) . ?
C37 C38 1.375(5) . ?
C37 C42 1.521(5) . ?
C38 C39 1.405(5) . ?
C38 H39 0.9500 . ?
C39 C40 1.390(4) . ?
C39 C43 1.501(5) . ?
C40 C41 1.404(4) . ?
C40 H40 0.9500 . ?
C42 H41 0.9800 . ?
C42 H42 0.9800 . ?
C42 H43 0.9800 . ?
C43 H44 0.9800 . ?
C43 H45 0.9800 . ?
C43 H46 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
C7 S1 C1 105.96(15) . . ?
C12 B1 C6 119.2(3) . . ?
C12 B1 C13 117.1(3) . . ?
C6 B1 C13 123.7(3) . . ?
C6 C1 C2 121.6(3) . . ?
C6 C1 S1 124.6(2) . . ?
C2 C1 S1 113.8(2) . . ?
C3 C2 C1 118.9(3) . . ?
C3 C2 H1 120.5 . . ?
C1 C2 H1 120.5 . . ?
C2 C3 C4 120.9(3) . . ?
C2 C3 H2 119.6 . . ?
C4 C3 H2 119.6 . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 H3 120.2 . . ?
C3 C4 H3 120.2 . . ?
C4 C5 C6 121.8(3) . . ?
C4 C5 H4 119.1 . . ?
C6 C5 H4 119.1 . . ?
C1 C6 C5 117.1(3) . . ?
C1 C6 B1 122.5(3) . . ?
C5 C6 B1 120.3(3) . . ?
C8 C7 C12 121.5(3) . . ?
C8 C7 S1 114.5(2) . . ?
C12 C7 S1 124.0(2) . . ?
C9 C8 C7 119.1(3) . . ?
C9 C8 H5 120.4 . . ?
C7 C8 H5 120.4 . . ?
C10 C9 C8 121.2(3) . . ?
C10 C9 N1 119.1(3) . . ?
C8 C9 N1 119.7(3) . . ?
C11 C10 C9 119.2(3) . . ?
C11 C10 H6 120.4 . . ?
C9 C10 H6 120.4 . . ?
C10 C11 C12 122.3(3) . . ?
C10 C11 H7 118.8 . . ?
C12 C11 H7 118.8 . . ?
C7 C12 C11 116.7(3) . . ?
C7 C12 B1 123.2(3) . . ?
C11 C12 B1 120.1(3) . . ?
C14 C13 C18 118.9(3) . . ?
C14 C13 B1 121.2(3) . . ?
C18 C13 B1 119.1(3) . . ?
C15 C14 C13 119.3(3) . . ?
C15 C14 C19 120.3(3) . . ?
C13 C14 C19 120.4(3) . . ?
C16 C15 C14 122.2(3) . . ?
C16 C15 H8 118.9 . . ?
C14 C15 H8 118.9 . . ?
C17 C16 C15 117.6(3) . . ?
C17 C16 C22 121.3(3) . . ?
C15 C16 C22 121.1(3) . . ?
C18 C17 C16 122.0(3) . . ?
C18 C17 H9 119.0 . . ?
C16 C17 H9 119.0 . . ?
C17 C18 C13 119.7(3) . . ?
C17 C18 C25 120.8(3) . . ?
C13 C18 C25 119.5(3) . . ?
C21 C19 C14 112.6(2) . . ?
C21 C19 C20 110.8(3) . . ?
C14 C19 C20 111.3(3) . . ?
C21 C19 H10 107.3 . . ?
C14 C19 H10 107.3 . . ?
C20 C19 H10 107.3 . . ?
C19 C20 H11 109.5 . . ?
C19 C20 H12 109.5 . . ?
H11 C20 H12 109.5 . . ?
C19 C20 H13 109.5 . . ?
H11 C20 H13 109.5 . . ?
H12 C20 H13 109.5 . . ?
C19 C21 H14 109.5 . . ?
C19 C21 H15 109.5 . . ?
H14 C21 H15 109.5 . . ?
C19 C21 H16 109.5 . . ?
H14 C21 H16 109.5 . . ?
H15 C21 H16 109.5 . . ?
C16 C22 C23 112.9(3) . . ?
C16 C22 C24 111.8(3) . . ?
C23 C22 C24 110.2(3) . . ?
C16 C22 H17 107.2 . . ?
C23 C22 H17 107.2 . . ?
C24 C22 H17 107.2 . . ?
C22 C23 H18 109.5 . . ?
C22 C23 H19 109.5 . . ?
H18 C23 H19 109.5 . . ?
C22 C23 H20 109.5 . . ?
H18 C23 H20 109.5 . . ?
H19 C23 H20 109.5 . . ?
C22 C24 H21 109.5 . . ?
C22 C24 H22 109.5 . . ?
H21 C24 H22 109.5 . . ?
C22 C24 H23 109.5 . . ?
H21 C24 H23 109.5 . . ?
H22 C24 H23 109.5 . . ?
C27 C25 C18 112.6(3) . . ?
C27 C25 C26 110.2(3) . . ?
C18 C25 C26 111.7(3) . . ?
C27 C25 H24 107.3 . . ?
C18 C25 H24 107.3 . . ?
C26 C25 H24 107.3 . . ?
C25 C26 H25 109.5 . . ?
C25 C26 H26 109.5 . . ?
H25 C26 H26 109.5 . . ?
C25 C26 H27 109.5 . . ?
H25 C26 H27 109.5 . . ?
H26 C26 H27 109.5 . . ?
C25 C27 H28 109.5 . . ?
C25 C27 H29 109.5 . . ?
H28 C27 H29 109.5 . . ?
C25 C27 H30 109.5 . . ?
H28 C27 H30 109.5 . . ?
H29 C27 H30 109.5 . . ?
C36 N1 C28 108.9(2) . . ?
C36 N1 C9 125.3(3) . . ?
C28 N1 C9 124.3(3) . . ?
C29 C28 C33 121.2(3) . . ?
C29 C28 N1 130.8(3) . . ?
C33 C28 N1 108.0(3) . . ?
C30 C29 C28 116.2(3) . . ?
C30 C29 C34 119.3(3) . . ?
C28 C29 C34 124.6(3) . . ?
C29 C30 C31 124.1(3) . . ?
C29 C30 H31 118.0 . . ?
C31 C30 H31 118.0 . . ?
C32 C31 C30 118.4(3) . . ?
C32 C31 C35 121.5(3) . . ?
C30 C31 C35 120.1(3) . . ?
C31 C32 C33 119.6(3) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C32 C33 C28 120.4(3) . . ?
C32 C33 C41 132.3(3) . . ?
C28 C33 C41 107.3(3) . . ?
C29 C34 H33 109.5 . . ?
C29 C34 H34 109.5 . . ?
H33 C34 H34 109.5 . . ?
C29 C34 H35 109.5 . . ?
H33 C34 H35 109.5 . . ?
H34 C34 H35 109.5 . . ?
C31 C35 H36 109.5 . . ?
C31 C35 H37 109.5 . . ?
H36 C35 H37 109.5 . . ?
C31 C35 H38 109.5 . . ?
H36 C35 H38 109.5 . . ?
H37 C35 H38 109.5 . . ?
C37 C36 C41 121.2(3) . . ?
C37 C36 N1 130.8(3) . . ?
C41 C36 N1 108.0(3) . . ?
C38 C37 C36 116.0(3) . . ?
C38 C37 C42 119.6(3) . . ?
C36 C37 C42 124.4(3) . . ?
C37 C38 C39 124.6(3) . . ?
C37 C38 H39 117.7 . . ?
C39 C38 H39 117.7 . . ?
C40 C39 C38 118.5(3) . . ?
C40 C39 C43 120.8(3) . . ?
C38 C39 C43 120.6(3) . . ?
C39 C40 C41 118.6(3) . . ?
C39 C40 H40 120.7 . . ?
C41 C40 H40 120.7 . . ?
C36 C41 C40 120.9(3) . . ?
C36 C41 C33 107.7(3) . . ?
C40 C41 C33 131.4(3) . . ?
C37 C42 H41 109.5 . . ?
C37 C42 H42 109.5 . . ?
H41 C42 H42 109.5 . . ?
C37 C42 H43 109.5 . . ?
H41 C42 H43 109.5 . . ?
H42 C42 H43 109.5 . . ?
C39 C43 H44 109.5 . . ?
C39 C43 H45 109.5 . . ?
H44 C43 H45 109.5 . . ?
C39 C43 H46 109.5 . . ?
H44 C43 H46 109.5 . . ?
H45 C43 H46 109.5 . . ?

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
C7 S1 C1 C6 4.7(3) . . . . ?
C7 S1 C1 C2 -174.5(2) . . . . ?
C6 C1 C2 C3 -0.6(5) . . . . ?
S1 C1 C2 C3 178.5(2) . . . . ?
C1 C2 C3 C4 0.8(5) . . . . ?
C2 C3 C4 C5 -0.4(5) . . . . ?
C3 C4 C5 C6 -0.2(5) . . . . ?
C2 C1 C6 C5 0.1(4) . . . . ?
S1 C1 C6 C5 -179.0(2) . . . . ?
C2 C1 C6 B1 179.7(3) . . . . ?
S1 C1 C6 B1 0.6(4) . . . . ?
C4 C5 C6 C1 0.4(4) . . . . ?
C4 C5 C6 B1 -179.3(3) . . . . ?
C12 B1 C6 C1 -6.0(4) . . . . ?
C13 B1 C6 C1 175.6(3) . . . . ?
C12 B1 C6 C5 173.6(3) . . . . ?
C13 B1 C6 C5 -4.7(4) . . . . ?
C1 S1 C7 C8 174.8(2) . . . . ?
C1 S1 C7 C12 -5.6(3) . . . . ?
C12 C7 C8 C9 0.2(5) . . . . ?
S1 C7 C8 C9 179.8(2) . . . . ?
C7 C8 C9 C10 -0.3(5) . . . . ?
C7 C8 C9 N1 178.6(3) . . . . ?
C8 C9 C10 C11 0.5(5) . . . . ?
N1 C9 C10 C11 -178.4(3) . . . . ?
C9 C10 C11 C12 -0.5(5) . . . . ?
C8 C7 C12 C11 -0.2(5) . . . . ?
S1 C7 C12 C11 -179.8(2) . . . . ?
C8 C7 C12 B1 -179.2(3) . . . . ?
S1 C7 C12 B1 1.2(4) . . . . ?
C10 C11 C12 C7 0.4(5) . . . . ?
C10 C11 C12 B1 179.4(3) . . . . ?
C6 B1 C12 C7 5.1(4) . . . . ?
C13 B1 C12 C7 -176.4(3) . . . . ?
C6 B1 C12 C11 -173.9(3) . . . . ?
C13 B1 C12 C11 4.6(4) . . . . ?
C12 B1 C13 C14 -87.7(3) . . . . ?
C6 B1 C13 C14 90.7(4) . . . . ?
C12 B1 C13 C18 82.2(3) . . . . ?
C6 B1 C13 C18 -99.4(3) . . . . ?
C18 C13 C14 C15 -5.4(4) . . . . ?
B1 C13 C14 C15 164.6(3) . . . . ?
C18 C13 C14 C19 175.6(3) . . . . ?
B1 C13 C14 C19 -14.4(4) . . . . ?
C13 C14 C15 C16 1.6(4) . . . . ?
C19 C14 C15 C16 -179.4(3) . . . . ?
C14 C15 C16 C17 2.8(4) . . . . ?
C14 C15 C16 C22 -176.1(3) . . . . ?
C15 C16 C17 C18 -3.4(4) . . . . ?
C22 C16 C17 C18 175.5(3) . . . . ?
C16 C17 C18 C13 -0.4(5) . . . . ?
C16 C17 C18 C25 179.4(3) . . . . ?
C14 C13 C18 C17 4.8(4) . . . . ?
B1 C13 C18 C17 -165.4(3) . . . . ?
C14 C13 C18 C25 -175.0(3) . . . . ?
B1 C13 C18 C25 14.8(4) . . . . ?
C15 C14 C19 C21 -66.8(4) . . . . ?
C13 C14 C19 C21 112.2(3) . . . . ?
C15 C14 C19 C20 58.3(4) . . . . ?
C13 C14 C19 C20 -122.6(3) . . . . ?
C17 C16 C22 C23 55.1(4) . . . . ?
C15 C16 C22 C23 -126.1(3) . . . . ?
C17 C16 C22 C24 -69.9(4) . . . . ?
C15 C16 C22 C24 109.0(4) . . . . ?
C17 C18 C25 C27 66.3(4) . . . . ?
C13 C18 C25 C27 -113.9(3) . . . . ?
C17 C18 C25 C26 -58.4(4) . . . . ?
C13 C18 C25 C26 121.4(3) . . . . ?
C10 C9 N1 C36 -90.5(4) . . . . ?
C8 C9 N1 C36 90.6(4) . . . . ?
C10 C9 N1 C28 73.9(4) . . . . ?
C8 C9 N1 C28 -105.0(4) . . . . ?
C36 N1 C28 C29 178.5(3) . . . . ?
C9 N1 C28 C29 12.0(5) . . . . ?
C36 N1 C28 C33 -3.5(3) . . . . ?
C9 N1 C28 C33 -170.1(3) . . . . ?
C33 C28 C29 C30 3.3(5) . . . . ?
N1 C28 C29 C30 -179.0(3) . . . . ?
C33 C28 C29 C34 -175.8(3) . . . . ?
N1 C28 C29 C34 1.9(5) . . . . ?
C28 C29 C30 C31 -1.8(5) . . . . ?
C34 C29 C30 C31 177.4(3) . . . . ?
C29 C30 C31 C32 -1.1(5) . . . . ?
C29 C30 C31 C35 178.4(3) . . . . ?
C30 C31 C32 C33 2.5(5) . . . . ?
C35 C31 C32 C33 -177.0(3) . . . . ?
C31 C32 C33 C28 -1.0(5) . . . . ?
C31 C32 C33 C41 177.5(3) . . . . ?
C29 C28 C33 C32 -2.0(5) . . . . ?
N1 C28 C33 C32 179.8(3) . . . . ?
C29 C28 C33 C41 179.1(3) . . . . ?
N1 C28 C33 C41 0.9(3) . . . . ?
C28 N1 C36 C37 -174.2(3) . . . . ?
C9 N1 C36 C37 -7.9(5) . . . . ?
C28 N1 C36 C41 4.8(3) . . . . ?
C9 N1 C36 C41 171.1(3) . . . . ?
C41 C36 C37 C38 1.7(5) . . . . ?
N1 C36 C37 C38 -179.4(3) . . . . ?
C41 C36 C37 C42 -177.3(4) . . . . ?
N1 C36 C37 C42 1.6(6) . . . . ?
C36 C37 C38 C39 1.5(5) . . . . ?
C42 C37 C38 C39 -179.4(4) . . . . ?
C37 C38 C39 C40 -2.8(5) . . . . ?
C37 C38 C39 C43 179.1(3) . . . . ?
C38 C39 C40 C41 0.7(4) . . . . ?
C43 C39 C40 C41 178.8(3) . . . . ?
C37 C36 C41 C40 -3.7(4) . . . . ?
N1 C36 C41 C40 177.2(3) . . . . ?
C37 C36 C41 C33 175.0(3) . . . . ?
N1 C36 C41 C33 -4.1(3) . . . . ?
C39 C40 C41 C36 2.4(4) . . . . ?
C39 C40 C41 C33 -175.9(3) . . . . ?
C32 C33 C41 C36 -176.7(3) . . . . ?
C28 C33 C41 C36 2.0(3) . . . . ?
C32 C33 C41 C40 1.8(6) . . . . ?
C28 C33 C41 C40 -179.5(3) . . . . ?

_refine_diff_density_max         0.962
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.174

####################################################################### 
# 
# 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_MFASi-BS
_database_code_depnum_ccdc_archive 'CCDC 1948038'
loop_
_audit_author_name
_audit_author_address
'Kyohei Matsuo'
;Nara Institute of Science and Technology
Japan
;
_audit_update_record             
;
2019-08-20 deposited with the CCDC.	2019-10-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C53 H50 B N S Si, C4 H8 O2'
_chemical_formula_sum            'C57 H58 B N O2 S Si'
_chemical_formula_weight         860.00

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'

_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                   18.0660(3)
_cell_length_b                   13.8091(3)
_cell_length_c                   19.3607(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.953(2)
_cell_angle_gamma                90
_cell_volume                     4757.32(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    19903
_cell_measurement_theta_min      2.6010
_cell_measurement_theta_max      29.3920

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_F_000             1832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.137
_shelx_estimated_absorpt_T_min   0.978
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.58537
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            50514
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.596
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10707
_reflns_number_gt                8722
_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       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0973P)²+3.8498P] 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         10707
_refine_ls_number_parameters     586
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0610
_refine_ls_wR_factor_ref         0.1803
_refine_ls_wR_factor_gt          0.1701
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.049
_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
S1 S 0.43694(3) 0.50957(4) 0.37011(3) 0.03026(14) Uani 1 1 d . . . . .
B1 B 0.26429(12) 0.43802(16) 0.35003(11) 0.0247(4) Uani 1 1 d . . . . .
C1 C 0.40469(11) 0.39033(14) 0.36810(10) 0.0252(4) Uani 1 1 d . . . . .
C2 C 0.46249(12) 0.32082(16) 0.37713(12) 0.0318(5) Uani 1 1 d . . . . .
H1 H 0.513484 0.340671 0.382133 0.038 Uiso 1 1 calc R U . . .
C3 C 0.44490(13) 0.22384(16) 0.37870(12) 0.0346(5) Uani 1 1 d . . . . .
H2 H 0.483899 0.176858 0.385082 0.041 Uiso 1 1 calc R U . . .
C4 C 0.37042(13) 0.19448(16) 0.37100(12) 0.0342(5) Uani 1 1 d . . . . .
H3 H 0.358433 0.127645 0.372825 0.041 Uiso 1 1 calc R U . . .
C5 C 0.31398(12) 0.26275(15) 0.36070(11) 0.0304(4) Uani 1 1 d . . . . .
H4 H 0.263221 0.241581 0.354347 0.037 Uiso 1 1 calc R U . . .
C6 C 0.32885(11) 0.36307(14) 0.35925(10) 0.0248(4) Uani 1 1 d . . . . .
C7 C 0.35728(11) 0.58270(14) 0.36397(10) 0.0232(4) Uani 1 1 d . . . . .
C8 C 0.37335(11) 0.68200(14) 0.36964(10) 0.0239(4) Uani 1 1 d . . . . .
H5 H 0.424080 0.703306 0.376099 0.029 Uiso 1 1 calc R U . . .
C9 C 0.31565(11) 0.74970(14) 0.36588(10) 0.0234(4) Uani 1 1 d . . . . .
C10 C 0.24117(12) 0.71547(15) 0.35462(11) 0.0295(4) Uani 1 1 d . . . . .
H6 H 0.200657 0.760129 0.350719 0.035 Uiso 1 1 calc R U . . .
C11 C 0.22674(11) 0.61806(15) 0.34923(11) 0.0286(4) Uani 1 1 d . . . . .
H7 H 0.175811 0.597454 0.341767 0.034 Uiso 1 1 calc R U . . .
C12 C 0.28343(11) 0.54653(14) 0.35417(10) 0.0238(4) Uani 1 1 d . . . . .
C13 C 0.17862(11) 0.40646(14) 0.33823(11) 0.0272(4) Uani 1 1 d . . . . .
C14 C 0.14460(12) 0.38061(17) 0.39497(12) 0.0341(5) Uani 1 1 d . . . . .
C15 C 0.06707(14) 0.36303(19) 0.38440(14) 0.0436(6) Uani 1 1 d . . . . .
H8 H 0.044352 0.345263 0.423298 0.052 Uiso 1 1 calc R U . . .
C16 C 0.02255(13) 0.37092(19) 0.31855(14) 0.0424(6) Uani 1 1 d D . . . .
C17 C 0.05727(13) 0.39284(18) 0.26270(13) 0.0395(5) Uani 1 1 d . . . . .
H9 H 0.027912 0.396217 0.217054 0.047 Uiso 1 1 calc R U . . .
C18 C 0.13404(12) 0.41020(16) 0.27105(12) 0.0333(5) Uani 1 1 d . . . . .
C19 C 0.19083(15) 0.3739(2) 0.46816(13) 0.0502(7) Uani 1 1 d . . . . .
H10 H 0.244164 0.387866 0.463866 0.060 Uiso 1 1 calc R U . . .
C20 C 0.1893(2) 0.2742(3) 0.4988(2) 0.0883(13) Uani 1 1 d . . . . .
H11 H 0.137829 0.258164 0.504374 0.132 Uiso 1 1 calc R U . . .
H12 H 0.222258 0.272243 0.544644 0.132 Uiso 1 1 calc R U . . .
H13 H 0.206843 0.227109 0.467355 0.132 Uiso 1 1 calc R U . . .
C21 C 0.16694(18) 0.4516(4) 0.51656(18) 0.0832(13) Uani 1 1 d . . . . .
H14 H 0.172939 0.515864 0.496827 0.125 Uiso 1 1 calc R U . . .
H15 H 0.198433 0.446764 0.563022 0.125 Uiso 1 1 calc R U . . .
H16 H 0.114181 0.441663 0.520745 0.125 Uiso 1 1 calc R U . . .
C22A C -0.06323(15) 0.3564(2) 0.30419(17) 0.0365(7) Uani 0.799(4) 1 d D . P A 1
H17A H -0.083335 0.385523 0.257399 0.044 Uiso 0.799(4) 1 calc R U P A 1
C23A C -0.08080(18) 0.2484(3) 0.3003(3) 0.0577(11) Uani 0.799(4) 1 d D . P A 1
H18A H -0.055605 0.218190 0.264858 0.087 Uiso 0.799(4) 1 calc R U P A 1
H19A H -0.062894 0.218587 0.346069 0.087 Uiso 0.799(4) 1 calc R U P A 1
H20A H -0.135217 0.239024 0.287484 0.087 Uiso 0.799(4) 1 calc R U P A 1
C24A C -0.1008(3) 0.4061(4) 0.3581(2) 0.0533(14) Uani 0.799(4) 1 d D . P A 1
H21A H -0.088502 0.475256 0.359347 0.080 Uiso 0.799(4) 1 calc R U P A 1
H22A H -0.155397 0.397899 0.345708 0.080 Uiso 0.799(4) 1 calc R U P A 1
H23A H -0.083073 0.377462 0.404293 0.080 Uiso 0.799(4) 1 calc R U P A 1
C22B C -0.0516(5) 0.3220(9) 0.3333(6) 0.0365(7) Uani 0.201(4) 1 d D . P A 2
H17B H -0.037672 0.260575 0.359767 0.044 Uiso 0.201(4) 1 calc R U P A 2
C23B C -0.0941(7) 0.2958(13) 0.2613(7) 0.0577(11) Uani 0.201(4) 1 d D . P A 2
H18B H -0.062118 0.255626 0.236845 0.087 Uiso 0.201(4) 1 calc R U P A 2
H19B H -0.139623 0.259802 0.266170 0.087 Uiso 0.201(4) 1 calc R U P A 2
H20B H -0.107938 0.355111 0.234359 0.087 Uiso 0.201(4) 1 calc R U P A 2
C24B C -0.0955(12) 0.384(2) 0.3761(11) 0.0533(14) Uani 0.201(4) 1 d D . P A 2
H21B H -0.064528 0.398063 0.421760 0.080 Uiso 0.201(4) 1 calc R U P A 2
H22B H -0.109416 0.445113 0.351241 0.080 Uiso 0.201(4) 1 calc R U P A 2
H23B H -0.141101 0.349804 0.383052 0.080 Uiso 0.201(4) 1 calc R U P A 2
C25 C 0.17108(16) 0.4289(2) 0.20761(13) 0.0492(7) Uani 1 1 d . . . . .
H24 H 0.220053 0.461960 0.224851 0.059 Uiso 1 1 calc R U . . .
C26 C 0.1886(3) 0.3351(3) 0.1747(2) 0.0934(14) Uani 1 1 d . . . . .
H25 H 0.141719 0.300728 0.156963 0.140 Uiso 1 1 calc R U . . .
H26 H 0.220117 0.294925 0.209901 0.140 Uiso 1 1 calc R U . . .
H27 H 0.215483 0.348262 0.135893 0.140 Uiso 1 1 calc R U . . .
C27 C 0.1267(3) 0.4938(4) 0.1528(2) 0.1112(18) Uani 1 1 d . . . . .
H28 H 0.156176 0.507104 0.115907 0.167 Uiso 1 1 calc R U . . .
H29 H 0.115368 0.554901 0.174622 0.167 Uiso 1 1 calc R U . . .
H30 H 0.079611 0.461670 0.132378 0.167 Uiso 1 1 calc R U . . .
N1 N 0.33116(9) 0.84845(12) 0.37227(9) 0.0267(4) Uani 1 1 d . . . . .
C28 C 0.40741(11) 0.88216(14) 0.37710(10) 0.0244(4) Uani 1 1 d . . . . .
C29 C 0.45702(13) 0.87299(15) 0.43995(11) 0.0318(5) Uani 1 1 d . . . . .
H31 H 0.441147 0.843649 0.479304 0.038 Uiso 1 1 calc R U . . .
C30 C 0.52928(14) 0.90665(17) 0.44488(12) 0.0380(5) Uani 1 1 d . . . . .
H32 H 0.563158 0.900103 0.487981 0.046 Uiso 1 1 calc R U . . .
C31 C 0.55386(13) 0.94996(17) 0.38834(14) 0.0382(5) Uani 1 1 d . . . . .
C32 C 0.50306(12) 0.95973(16) 0.32596(12) 0.0325(5) Uani 1 1 d . . . . .
H33 H 0.519033 0.990273 0.287093 0.039 Uiso 1 1 calc R U . . .
C33 C 0.42935(11) 0.92596(14) 0.31884(10) 0.0248(4) Uani 1 1 d . . . . .
C34 C 0.63346(17) 0.9847(3) 0.3943(2) 0.0711(10) Uani 1 1 d . . . . .
H34 H 0.638286 1.048724 0.416422 0.107 Uiso 1 1 calc R U . . .
H35 H 0.646775 0.988943 0.347410 0.107 Uiso 1 1 calc R U . . .
H36 H 0.667282 0.939052 0.422904 0.107 Uiso 1 1 calc R U . . .
C35 C 0.27330(11) 0.91963(14) 0.35151(11) 0.0257(4) Uani 1 1 d . . . . .
C36 C 0.21915(14) 0.93713(17) 0.39297(12) 0.0372(5) Uani 1 1 d . . . . .
H37 H 0.219970 0.902231 0.435384 0.045 Uiso 1 1 calc R U . . .
C37 C 0.16411(14) 1.00565(17) 0.37207(13) 0.0394(5) Uani 1 1 d . . . . .
H38 H 0.126572 1.016317 0.400066 0.047 Uiso 1 1 calc R U . . .
C38 C 0.16232(12) 1.05918(15) 0.31130(13) 0.0338(5) Uani 1 1 d . . . . .
C39 C 0.21818(12) 1.04277(15) 0.27164(11) 0.0286(4) Uani 1 1 d . . . . .
H39 H 0.218504 1.080204 0.230524 0.034 Uiso 1 1 calc R U . . .
C40 C 0.27373(11) 0.97309(14) 0.29032(10) 0.0236(4) Uani 1 1 d . . . . .
C41 C 0.10091(15) 1.13186(19) 0.28916(16) 0.0488(6) Uani 1 1 d . . . . .
H40 H 0.100472 1.150508 0.240253 0.073 Uiso 1 1 calc R U . . .
H41 H 0.109869 1.189295 0.319180 0.073 Uiso 1 1 calc R U . . .
H42 H 0.052333 1.103199 0.293616 0.073 Uiso 1 1 calc R U . . .
Si1 Si 0.35299(3) 0.94892(4) 0.24262(3) 0.02292(14) Uani 1 1 d . . . . .
C42 C 0.32873(11) 0.85596(15) 0.17248(10) 0.0251(4) Uani 1 1 d . . . . .
C43 C 0.30029(12) 0.76283(16) 0.17374(11) 0.0313(4) Uani 1 1 d . . . . .
H43 H 0.296966 0.733065 0.217331 0.038 Uiso 1 1 calc R U . . .
C44 C 0.27671(15) 0.71301(18) 0.11179(13) 0.0419(6) Uani 1 1 d . . . . .
H44 H 0.256123 0.649812 0.112723 0.050 Uiso 1 1 calc R U . . .
C45 C 0.28330(18) 0.7558(2) 0.04847(13) 0.0504(7) Uani 1 1 d . . . . .
H45 H 0.267664 0.721073 0.006095 0.061 Uiso 1 1 calc R U . . .
C46 C 0.31213(15) 0.84784(19) 0.04580(12) 0.0408(6) Uani 1 1 d . . . . .
H46 H 0.316803 0.875918 0.001963 0.049 Uiso 1 1 calc R U . . .
C47 C 0.33430(11) 0.89932(15) 0.10748(10) 0.0267(4) Uani 1 1 d . . . . .
C48 C 0.37287(11) 1.04229(15) 0.17896(10) 0.0266(4) Uani 1 1 d . . . . .
C49 C 0.39685(13) 1.13755(16) 0.18783(12) 0.0341(5) Uani 1 1 d . . . . .
H47 H 0.404682 1.165942 0.233201 0.041 Uiso 1 1 calc R U . . .
C50 C 0.40943(14) 1.19155(17) 0.13038(13) 0.0384(5) Uani 1 1 d . . . . .
H48 H 0.425720 1.256875 0.136524 0.046 Uiso 1 1 calc R U . . .
C51 C 0.39829(13) 1.15035(18) 0.06433(12) 0.0379(5) Uani 1 1 d . . . . .
H49 H 0.406888 1.187758 0.025300 0.045 Uiso 1 1 calc R U . . .
C52 C 0.37490(12) 1.05580(17) 0.05447(11) 0.0337(5) Uani 1 1 d . . . . .
H50 H 0.367949 1.027999 0.008918 0.040 Uiso 1 1 calc R U . . .
C53 C 0.36139(11) 1.00078(15) 0.11140(10) 0.0261(4) Uani 1 1 d . . . . .
C54 C -0.0232(3) 0.8970(5) 0.5259(3) 0.158(3) Uani 1 1 d D . . . .
H51 H -0.034268 0.855646 0.564007 0.237 Uiso 1 1 calc R U . . .
H52 H -0.068748 0.904903 0.490667 0.237 Uiso 1 1 calc R U . . .
H53 H -0.006070 0.960538 0.544814 0.237 Uiso 1 1 calc R U . . .
C55 C 0.0370(2) 0.8510(3) 0.4927(3) 0.1018(15) Uani 1 1 d D . . . .
O1 O 0.1002(2) 0.8762(4) 0.4904(3) 0.173(2) Uani 1 1 d D . . . .
O2 O 0.0119(2) 0.7636(3) 0.4658(2) 0.1314(14) Uani 1 1 d D . . . .
C56 C 0.0621(3) 0.7163(4) 0.4284(3) 0.119(2) Uani 1 1 d D . . . .
H54 H 0.110804 0.703773 0.459281 0.143 Uiso 1 1 calc R U . . .
H55 H 0.071075 0.756035 0.388114 0.143 Uiso 1 1 calc R U . . .
C57 C 0.0237(3) 0.6224(4) 0.4036(3) 0.125(2) Uani 1 1 d D . . . .
H56 H 0.025104 0.578369 0.443475 0.187 Uiso 1 1 calc R U . . .
H57 H 0.049722 0.592465 0.368582 0.187 Uiso 1 1 calc R U . . .
H58 H -0.028691 0.635322 0.382474 0.187 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 C1 1.745(2) . ?
S1 C7 1.7453(19) . ?
B1 C12 1.537(3) . ?
B1 C6 1.546(3) . ?
B1 C13 1.586(3) . ?
C1 C6 1.403(3) . ?
C1 C2 1.407(3) . ?
C2 C3 1.378(3) . ?
C2 H1 0.9500 . ?
C3 C4 1.388(3) . ?
C3 H2 0.9500 . ?
C4 C5 1.378(3) . ?
C4 H3 0.9500 . ?
C5 C6 1.412(3) . ?
C5 H4 0.9500 . ?
C7 C8 1.402(3) . ?
C7 C12 1.406(3) . ?
C8 C9 1.393(3) . ?
C8 H5 0.9500 . ?
C9 N1 1.393(3) . ?
C9 C10 1.407(3) . ?
C10 C11 1.371(3) . ?
C10 H6 0.9500 . ?
C11 C12 1.414(3) . ?
C11 H7 0.9500 . ?
C13 C14 1.395(3) . ?
C13 C18 1.408(3) . ?
C14 C15 1.401(3) . ?
C14 C19 1.518(3) . ?
C15 C16 1.389(4) . ?
C15 H8 0.9500 . ?
C16 C17 1.374(4) . ?
C16 C22A 1.539(3) . ?
C16 C22B 1.570(8) . ?
C17 C18 1.389(3) . ?
C17 H9 0.9500 . ?
C18 C25 1.519(3) . ?
C19 C20 1.501(5) . ?
C19 C21 1.534(5) . ?
C19 H10 1.0000 . ?
C20 H11 0.9800 . ?
C20 H12 0.9800 . ?
C20 H13 0.9800 . ?
C21 H14 0.9800 . ?
C21 H15 0.9800 . ?
C21 H16 0.9800 . ?
C22A C24A 1.505(4) . ?
C22A C23A 1.524(4) . ?
C22A H17A 1.0000 . ?
C23A H18A 0.9800 . ?
C23A H19A 0.9800 . ?
C23A H20A 0.9800 . ?
C24A H21A 0.9800 . ?
C24A H22A 0.9800 . ?
C24A H23A 0.9800 . ?
C22B C24B 1.510(8) . ?
C22B C23B 1.514(8) . ?
C22B H17B 1.0000 . ?
C23B H18B 0.9800 . ?
C23B H19B 0.9800 . ?
C23B H20B 0.9800 . ?
C24B H21B 0.9800 . ?
C24B H22B 0.9800 . ?
C24B H23B 0.9800 . ?
C25 C26 1.502(5) . ?
C25 C27 1.509(5) . ?
C25 H24 1.0000 . ?
C26 H25 0.9800 . ?
C26 H26 0.9800 . ?
C26 H27 0.9800 . ?
C27 H28 0.9800 . ?
C27 H29 0.9800 . ?
C27 H30 0.9800 . ?
N1 C35 1.440(3) . ?
N1 C28 1.442(3) . ?
C28 C29 1.387(3) . ?
C28 C33 1.396(3) . ?
C29 C30 1.373(3) . ?
C29 H31 0.9500 . ?
C30 C31 1.386(4) . ?
C30 H32 0.9500 . ?
C31 C32 1.391(3) . ?
C31 C34 1.501(4) . ?
C32 C33 1.395(3) . ?
C32 H33 0.9500 . ?
C33 Si1 1.865(2) . ?
C34 H34 0.9800 . ?
C34 H35 0.9800 . ?
C34 H36 0.9800 . ?
C35 C36 1.390(3) . ?
C35 C40 1.397(3) . ?
C36 C37 1.381(3) . ?
C36 H37 0.9500 . ?
C37 C38 1.385(3) . ?
C37 H38 0.9500 . ?
C38 C39 1.388(3) . ?
C38 C41 1.503(3) . ?
C39 C40 1.392(3) . ?
C39 H39 0.9500 . ?
C40 Si1 1.863(2) . ?
C41 H40 0.9800 . ?
C41 H41 0.9800 . ?
C41 H42 0.9800 . ?
Si1 C48 1.861(2) . ?
Si1 C42 1.865(2) . ?
C42 C43 1.387(3) . ?
C42 C47 1.413(3) . ?
C43 C44 1.384(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.384(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.378(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.388(3) . ?
C46 H46 0.9500 . ?
C47 C53 1.482(3) . ?
C48 C49 1.386(3) . ?
C48 C53 1.410(3) . ?
C49 C50 1.390(3) . ?
C49 H47 0.9500 . ?
C50 C51 1.382(3) . ?
C50 H48 0.9500 . ?
C51 C52 1.375(3) . ?
C51 H49 0.9500 . ?
C52 C53 1.395(3) . ?
C52 H50 0.9500 . ?
C54 C55 1.498(2) . ?
C54 H51 0.9800 . ?
C54 H52 0.9800 . ?
C54 H53 0.9800 . ?
C55 O1 1.2011(19) . ?
C55 O2 1.3616(19) . ?
O2 C56 1.4138(19) . ?
C56 C57 1.510(2) . ?
C56 H54 0.9900 . ?
C56 H55 0.9900 . ?
C57 H56 0.9800 . ?
C57 H57 0.9800 . ?
C57 H58 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
C1 S1 C7 106.04(9) . . ?
C12 B1 C6 119.22(17) . . ?
C12 B1 C13 118.73(18) . . ?
C6 B1 C13 122.04(18) . . ?
C6 C1 C2 121.36(19) . . ?
C6 C1 S1 124.84(15) . . ?
C2 C1 S1 113.79(15) . . ?
C3 C2 C1 119.8(2) . . ?
C3 C2 H1 120.1 . . ?
C1 C2 H1 120.1 . . ?
C2 C3 C4 120.3(2) . . ?
C2 C3 H2 119.9 . . ?
C4 C3 H2 119.9 . . ?
C5 C4 C3 119.7(2) . . ?
C5 C4 H3 120.2 . . ?
C3 C4 H3 120.2 . . ?
C4 C5 C6 122.4(2) . . ?
C4 C5 H4 118.8 . . ?
C6 C5 H4 118.8 . . ?
C1 C6 C5 116.48(18) . . ?
C1 C6 B1 122.40(18) . . ?
C5 C6 B1 121.10(18) . . ?
C8 C7 C12 122.46(18) . . ?
C8 C7 S1 113.79(14) . . ?
C12 C7 S1 123.75(15) . . ?
C9 C8 C7 120.63(18) . . ?
C9 C8 H5 119.7 . . ?
C7 C8 H5 119.7 . . ?
C8 C9 N1 121.01(18) . . ?
C8 C9 C10 118.01(18) . . ?
N1 C9 C10 120.98(18) . . ?
C11 C10 C9 120.37(19) . . ?
C11 C10 H6 119.8 . . ?
C9 C10 H6 119.8 . . ?
C10 C11 C12 123.67(19) . . ?
C10 C11 H7 118.2 . . ?
C12 C11 H7 118.2 . . ?
C7 C12 C11 114.84(18) . . ?
C7 C12 B1 123.57(18) . . ?
C11 C12 B1 121.58(18) . . ?
C14 C13 C18 118.53(19) . . ?
C14 C13 B1 120.58(18) . . ?
C18 C13 B1 120.75(18) . . ?
C13 C14 C15 119.7(2) . . ?
C13 C14 C19 120.30(19) . . ?
C15 C14 C19 120.0(2) . . ?
C16 C15 C14 121.7(2) . . ?
C16 C15 H8 119.1 . . ?
C14 C15 H8 119.1 . . ?
C17 C16 C15 118.0(2) . . ?
C17 C16 C22A 117.9(2) . . ?
C15 C16 C22A 124.1(2) . . ?
C17 C16 C22B 139.3(4) . . ?
C15 C16 C22B 100.1(5) . . ?
C16 C17 C18 121.9(2) . . ?
C16 C17 H9 119.0 . . ?
C18 C17 H9 119.0 . . ?
C17 C18 C13 120.1(2) . . ?
C17 C18 C25 120.4(2) . . ?
C13 C18 C25 119.5(2) . . ?
C20 C19 C14 112.3(3) . . ?
C20 C19 C21 111.9(3) . . ?
C14 C19 C21 111.1(3) . . ?
C20 C19 H10 107.0 . . ?
C14 C19 H10 107.0 . . ?
C21 C19 H10 107.0 . . ?
C19 C20 H11 109.5 . . ?
C19 C20 H12 109.5 . . ?
H11 C20 H12 109.5 . . ?
C19 C20 H13 109.5 . . ?
H11 C20 H13 109.5 . . ?
H12 C20 H13 109.5 . . ?
C19 C21 H14 109.5 . . ?
C19 C21 H15 109.5 . . ?
H14 C21 H15 109.5 . . ?
C19 C21 H16 109.5 . . ?
H14 C21 H16 109.5 . . ?
H15 C21 H16 109.5 . . ?
C24A C22A C23A 111.4(4) . . ?
C24A C22A C16 112.1(3) . . ?
C23A C22A C16 109.3(2) . . ?
C24A C22A H17A 108.0 . . ?
C23A C22A H17A 108.0 . . ?
C16 C22A H17A 108.0 . . ?
C22A C23A H18A 109.5 . . ?
C22A C23A H19A 109.5 . . ?
H18A C23A H19A 109.5 . . ?
C22A C23A H20A 109.5 . . ?
H18A C23A H20A 109.5 . . ?
H19A C23A H20A 109.5 . . ?
C22A C24A H21A 109.5 . . ?
C22A C24A H22A 109.5 . . ?
H21A C24A H22A 109.5 . . ?
C22A C24A H23A 109.5 . . ?
H21A C24A H23A 109.5 . . ?
H22A C24A H23A 109.5 . . ?
C24B C22B C23B 114.2(13) . . ?
C24B C22B C16 113.6(13) . . ?
C23B C22B C16 104.3(8) . . ?
C24B C22B H17B 108.1 . . ?
C23B C22B H17B 108.1 . . ?
C16 C22B H17B 108.1 . . ?
C22B C23B H18B 109.5 . . ?
C22B C23B H19B 109.5 . . ?
H18B C23B H19B 109.5 . . ?
C22B C23B H20B 109.5 . . ?
H18B C23B H20B 109.5 . . ?
H19B C23B H20B 109.5 . . ?
C22B C24B H21B 109.5 . . ?
C22B C24B H22B 109.5 . . ?
H21B C24B H22B 109.5 . . ?
C22B C24B H23B 109.5 . . ?
H21B C24B H23B 109.5 . . ?
H22B C24B H23B 109.5 . . ?
C26 C25 C27 109.9(4) . . ?
C26 C25 C18 110.5(2) . . ?
C27 C25 C18 114.5(3) . . ?
C26 C25 H24 107.2 . . ?
C27 C25 H24 107.2 . . ?
C18 C25 H24 107.2 . . ?
C25 C26 H25 109.5 . . ?
C25 C26 H26 109.5 . . ?
H25 C26 H26 109.5 . . ?
C25 C26 H27 109.5 . . ?
H25 C26 H27 109.5 . . ?
H26 C26 H27 109.5 . . ?
C25 C27 H28 109.5 . . ?
C25 C27 H29 109.5 . . ?
H28 C27 H29 109.5 . . ?
C25 C27 H30 109.5 . . ?
H28 C27 H30 109.5 . . ?
H29 C27 H30 109.5 . . ?
C9 N1 C35 121.20(17) . . ?
C9 N1 C28 119.80(16) . . ?
C35 N1 C28 115.90(16) . . ?
C29 C28 C33 121.18(19) . . ?
C29 C28 N1 119.53(18) . . ?
C33 C28 N1 119.27(17) . . ?
C30 C29 C28 119.5(2) . . ?
C30 C29 H31 120.2 . . ?
C28 C29 H31 120.2 . . ?
C29 C30 C31 121.4(2) . . ?
C29 C30 H32 119.3 . . ?
C31 C30 H32 119.3 . . ?
C30 C31 C32 118.3(2) . . ?
C30 C31 C34 120.7(2) . . ?
C32 C31 C34 121.0(3) . . ?
C31 C32 C33 121.9(2) . . ?
C31 C32 H33 119.0 . . ?
C33 C32 H33 119.0 . . ?
C32 C33 C28 117.67(19) . . ?
C32 C33 Si1 125.75(16) . . ?
C28 C33 Si1 116.01(15) . . ?
C31 C34 H34 109.5 . . ?
C31 C34 H35 109.5 . . ?
H34 C34 H35 109.5 . . ?
C31 C34 H36 109.5 . . ?
H34 C34 H36 109.5 . . ?
H35 C34 H36 109.5 . . ?
C36 C35 C40 120.37(19) . . ?
C36 C35 N1 120.44(18) . . ?
C40 C35 N1 119.16(17) . . ?
C37 C36 C35 119.5(2) . . ?
C37 C36 H37 120.2 . . ?
C35 C36 H37 120.2 . . ?
C36 C37 C38 121.6(2) . . ?
C36 C37 H38 119.2 . . ?
C38 C37 H38 119.2 . . ?
C37 C38 C39 118.0(2) . . ?
C37 C38 C41 120.4(2) . . ?
C39 C38 C41 121.5(2) . . ?
C38 C39 C40 121.97(19) . . ?
C38 C39 H39 119.0 . . ?
C40 C39 H39 119.0 . . ?
C39 C40 C35 118.43(18) . . ?
C39 C40 Si1 125.19(15) . . ?
C35 C40 Si1 116.30(15) . . ?
C38 C41 H40 109.5 . . ?
C38 C41 H41 109.5 . . ?
H40 C41 H41 109.5 . . ?
C38 C41 H42 109.5 . . ?
H40 C41 H42 109.5 . . ?
H41 C41 H42 109.5 . . ?
C48 Si1 C40 117.19(9) . . ?
C48 Si1 C33 116.16(9) . . ?
C40 Si1 C33 99.49(9) . . ?
C48 Si1 C42 92.45(9) . . ?
C40 Si1 C42 112.35(9) . . ?
C33 Si1 C42 120.52(9) . . ?
C43 C42 C47 119.49(19) . . ?
C43 C42 Si1 131.82(16) . . ?
C47 C42 Si1 108.23(15) . . ?
C44 C43 C42 120.3(2) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C45 C44 C43 119.6(2) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C46 C45 C44 121.2(2) . . ?
C46 C45 H45 119.4 . . ?
C44 C45 H45 119.4 . . ?
C45 C46 C47 119.7(2) . . ?
C45 C46 H46 120.2 . . ?
C47 C46 H46 120.2 . . ?
C46 C47 C42 119.7(2) . . ?
C46 C47 C53 124.89(19) . . ?
C42 C47 C53 115.39(17) . . ?
C49 C48 C53 119.56(18) . . ?
C49 C48 Si1 131.87(16) . . ?
C53 C48 Si1 108.56(15) . . ?
C48 C49 C50 120.1(2) . . ?
C48 C49 H47 120.0 . . ?
C50 C49 H47 120.0 . . ?
C51 C50 C49 120.1(2) . . ?
C51 C50 H48 119.9 . . ?
C49 C50 H48 119.9 . . ?
C52 C51 C50 120.7(2) . . ?
C52 C51 H49 119.6 . . ?
C50 C51 H49 119.6 . . ?
C51 C52 C53 119.9(2) . . ?
C51 C52 H50 120.0 . . ?
C53 C52 H50 120.0 . . ?
C52 C53 C48 119.6(2) . . ?
C52 C53 C47 125.17(19) . . ?
C48 C53 C47 115.23(17) . . ?
C55 C54 H51 109.5 . . ?
C55 C54 H52 109.5 . . ?
H51 C54 H52 109.5 . . ?
C55 C54 H53 109.5 . . ?
H51 C54 H53 109.5 . . ?
H52 C54 H53 109.5 . . ?
O1 C55 O2 119.9(5) . . ?
O1 C55 C54 131.3(5) . . ?
O2 C55 C54 108.7(4) . . ?
C55 O2 C56 113.9(4) . . ?
O2 C56 C57 105.1(4) . . ?
O2 C56 H54 110.7 . . ?
C57 C56 H54 110.7 . . ?
O2 C56 H55 110.7 . . ?
C57 C56 H55 110.7 . . ?
H54 C56 H55 108.8 . . ?
C56 C57 H56 109.5 . . ?
C56 C57 H57 109.5 . . ?
H56 C57 H57 109.5 . . ?
C56 C57 H58 109.5 . . ?
H56 C57 H58 109.5 . . ?
H57 C57 H58 109.5 . . ?

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
C7 S1 C1 C6 3.2(2) . . . . ?
C7 S1 C1 C2 -176.12(15) . . . . ?
C6 C1 C2 C3 -1.2(3) . . . . ?
S1 C1 C2 C3 178.10(17) . . . . ?
C1 C2 C3 C4 0.4(3) . . . . ?
C2 C3 C4 C5 1.0(3) . . . . ?
C3 C4 C5 C6 -1.5(3) . . . . ?
C2 C1 C6 C5 0.7(3) . . . . ?
S1 C1 C6 C5 -178.56(15) . . . . ?
C2 C1 C6 B1 179.32(19) . . . . ?
S1 C1 C6 B1 0.1(3) . . . . ?
C4 C5 C6 C1 0.7(3) . . . . ?
C4 C5 C6 B1 -177.95(19) . . . . ?
C12 B1 C6 C1 -3.0(3) . . . . ?
C13 B1 C6 C1 178.50(18) . . . . ?
C12 B1 C6 C5 175.56(18) . . . . ?
C13 B1 C6 C5 -2.9(3) . . . . ?
C1 S1 C7 C8 175.87(14) . . . . ?
C1 S1 C7 C12 -4.19(19) . . . . ?
C12 C7 C8 C9 0.2(3) . . . . ?
S1 C7 C8 C9 -179.88(14) . . . . ?
C7 C8 C9 N1 179.25(17) . . . . ?
C7 C8 C9 C10 -1.5(3) . . . . ?
C8 C9 C10 C11 1.5(3) . . . . ?
N1 C9 C10 C11 -179.24(19) . . . . ?
C9 C10 C11 C12 -0.2(3) . . . . ?
C8 C7 C12 C11 1.1(3) . . . . ?
S1 C7 C12 C11 -178.85(15) . . . . ?
C8 C7 C12 B1 -178.07(18) . . . . ?
S1 C7 C12 B1 2.0(3) . . . . ?
C10 C11 C12 C7 -1.1(3) . . . . ?
C10 C11 C12 B1 178.1(2) . . . . ?
C6 B1 C12 C7 2.0(3) . . . . ?
C13 B1 C12 C7 -179.52(18) . . . . ?
C6 B1 C12 C11 -177.15(18) . . . . ?
C13 B1 C12 C11 1.4(3) . . . . ?
C12 B1 C13 C14 -96.8(2) . . . . ?
C6 B1 C13 C14 81.7(3) . . . . ?
C12 B1 C13 C18 78.9(3) . . . . ?
C6 B1 C13 C18 -102.7(2) . . . . ?
C18 C13 C14 C15 -2.6(3) . . . . ?
B1 C13 C14 C15 173.2(2) . . . . ?
C18 C13 C14 C19 178.9(2) . . . . ?
B1 C13 C14 C19 -5.3(3) . . . . ?
C13 C14 C15 C16 -0.2(4) . . . . ?
C19 C14 C15 C16 178.3(2) . . . . ?
C14 C15 C16 C17 2.6(4) . . . . ?
C14 C15 C16 C22A -177.5(2) . . . . ?
C14 C15 C16 C22B 167.7(5) . . . . ?
C15 C16 C17 C18 -2.2(4) . . . . ?
C22A C16 C17 C18 177.9(2) . . . . ?
C22B C16 C17 C18 -159.4(8) . . . . ?
C16 C17 C18 C13 -0.6(4) . . . . ?
C16 C17 C18 C25 176.7(2) . . . . ?
C14 C13 C18 C17 3.0(3) . . . . ?
B1 C13 C18 C17 -172.8(2) . . . . ?
C14 C13 C18 C25 -174.3(2) . . . . ?
B1 C13 C18 C25 9.9(3) . . . . ?
C13 C14 C19 C20 -119.6(3) . . . . ?
C15 C14 C19 C20 61.9(4) . . . . ?
C13 C14 C19 C21 114.1(3) . . . . ?
C15 C14 C19 C21 -64.3(3) . . . . ?
C17 C16 C22A C24A -136.2(3) . . . . ?
C15 C16 C22A C24A 43.9(4) . . . . ?
C17 C16 C22A C23A 99.8(3) . . . . ?
C15 C16 C22A C23A -80.1(4) . . . . ?
C17 C16 C22B C24B -126.7(11) . . . . ?
C15 C16 C22B C24B 73.7(12) . . . . ?
C17 C16 C22B C23B -1.7(15) . . . . ?
C15 C16 C22B C23B -161.3(9) . . . . ?
C17 C18 C25 C26 -83.2(3) . . . . ?
C13 C18 C25 C26 94.1(3) . . . . ?
C17 C18 C25 C27 41.5(4) . . . . ?
C13 C18 C25 C27 -141.2(3) . . . . ?
C8 C9 N1 C35 164.41(17) . . . . ?
C10 C9 N1 C35 -14.8(3) . . . . ?
C8 C9 N1 C28 5.1(3) . . . . ?
C10 C9 N1 C28 -174.11(18) . . . . ?
C9 N1 C28 C29 -77.2(2) . . . . ?
C35 N1 C28 C29 122.4(2) . . . . ?
C9 N1 C28 C33 104.5(2) . . . . ?
C35 N1 C28 C33 -55.8(2) . . . . ?
C33 C28 C29 C30 -0.7(3) . . . . ?
N1 C28 C29 C30 -178.86(19) . . . . ?
C28 C29 C30 C31 0.2(3) . . . . ?
C29 C30 C31 C32 0.7(3) . . . . ?
C29 C30 C31 C34 -178.9(3) . . . . ?
C30 C31 C32 C33 -1.0(3) . . . . ?
C34 C31 C32 C33 178.5(3) . . . . ?
C31 C32 C33 C28 0.5(3) . . . . ?
C31 C32 C33 Si1 171.47(17) . . . . ?
C29 C28 C33 C32 0.3(3) . . . . ?
N1 C28 C33 C32 178.52(18) . . . . ?
C29 C28 C33 Si1 -171.48(16) . . . . ?
N1 C28 C33 Si1 6.7(2) . . . . ?
C9 N1 C35 C36 74.9(3) . . . . ?
C28 N1 C35 C36 -125.0(2) . . . . ?
C9 N1 C35 C40 -107.1(2) . . . . ?
C28 N1 C35 C40 52.9(2) . . . . ?
C40 C35 C36 C37 2.1(3) . . . . ?
N1 C35 C36 C37 -179.9(2) . . . . ?
C35 C36 C37 C38 -1.4(4) . . . . ?
C36 C37 C38 C39 -0.5(4) . . . . ?
C36 C37 C38 C41 178.8(2) . . . . ?
C37 C38 C39 C40 1.7(3) . . . . ?
C41 C38 C39 C40 -177.6(2) . . . . ?
C38 C39 C40 C35 -1.0(3) . . . . ?
C38 C39 C40 Si1 -177.53(17) . . . . ?
C36 C35 C40 C39 -1.0(3) . . . . ?
N1 C35 C40 C39 -178.91(18) . . . . ?
C36 C35 C40 Si1 175.86(17) . . . . ?
N1 C35 C40 Si1 -2.1(2) . . . . ?
C39 C40 Si1 C48 15.3(2) . . . . ?
C35 C40 Si1 C48 -161.28(15) . . . . ?
C39 C40 Si1 C33 141.34(18) . . . . ?
C35 C40 Si1 C33 -35.24(17) . . . . ?
C39 C40 Si1 C42 -89.95(19) . . . . ?
C35 C40 Si1 C42 93.47(16) . . . . ?
C32 C33 Si1 C48 -11.5(2) . . . . ?
C28 C33 Si1 C48 159.57(14) . . . . ?
C32 C33 Si1 C40 -138.23(18) . . . . ?
C28 C33 Si1 C40 32.84(17) . . . . ?
C32 C33 Si1 C42 98.7(2) . . . . ?
C28 C33 Si1 C42 -90.26(17) . . . . ?
C48 Si1 C42 C43 -173.8(2) . . . . ?
C40 Si1 C42 C43 -53.0(2) . . . . ?
C33 Si1 C42 C43 63.7(2) . . . . ?
C48 Si1 C42 C47 -1.81(15) . . . . ?
C40 Si1 C42 C47 118.99(14) . . . . ?
C33 Si1 C42 C47 -124.31(14) . . . . ?
C47 C42 C43 C44 -0.7(3) . . . . ?
Si1 C42 C43 C44 170.52(18) . . . . ?
C42 C43 C44 C45 1.5(4) . . . . ?
C43 C44 C45 C46 -0.8(4) . . . . ?
C44 C45 C46 C47 -0.7(4) . . . . ?
C45 C46 C47 C42 1.5(4) . . . . ?
C45 C46 C47 C53 -175.8(2) . . . . ?
C43 C42 C47 C46 -0.8(3) . . . . ?
Si1 C42 C47 C46 -173.92(18) . . . . ?
C43 C42 C47 C53 176.75(18) . . . . ?
Si1 C42 C47 C53 3.6(2) . . . . ?
C40 Si1 C48 C49 64.4(2) . . . . ?
C33 Si1 C48 C49 -52.9(2) . . . . ?
C42 Si1 C48 C49 -178.8(2) . . . . ?
C40 Si1 C48 C53 -117.15(15) . . . . ?
C33 Si1 C48 C53 125.55(14) . . . . ?
C42 Si1 C48 C53 -0.42(15) . . . . ?
C53 C48 C49 C50 0.0(3) . . . . ?
Si1 C48 C49 C50 178.27(18) . . . . ?
C48 C49 C50 C51 -0.2(4) . . . . ?
C49 C50 C51 C52 -0.2(4) . . . . ?
C50 C51 C52 C53 0.7(4) . . . . ?
C51 C52 C53 C48 -0.9(3) . . . . ?
C51 C52 C53 C47 178.4(2) . . . . ?
C49 C48 C53 C52 0.5(3) . . . . ?
Si1 C48 C53 C52 -178.11(16) . . . . ?
C49 C48 C53 C47 -178.81(19) . . . . ?
Si1 C48 C53 C47 2.5(2) . . . . ?
C46 C47 C53 C52 -6.2(3) . . . . ?
C42 C47 C53 C52 176.5(2) . . . . ?
C46 C47 C53 C48 173.1(2) . . . . ?
C42 C47 C53 C48 -4.2(3) . . . . ?
O1 C55 O2 C56 -8.1(8) . . . . ?
C54 C55 O2 C56 175.6(5) . . . . ?
C55 O2 C56 C57 179.9(5) . . . . ?

_refine_diff_density_max         0.691
_refine_diff_density_min         -1.059
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_MPAGe-BS
_database_code_depnum_ccdc_archive 'CCDC 1948039'
loop_
_audit_author_name
_audit_author_address
'Kyohei Matsuo'
;Nara Institute of Science and Technology
Japan
;
_audit_update_record             
;
2019-08-20 deposited with the CCDC.	2019-10-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C53 H52 B Ge N S, C2 H3 N'
_chemical_formula_sum            'C55 H55 B Ge N2 S'
_chemical_formula_weight         859.47

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 '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                   14.0919(2)
_cell_length_b                   9.10970(10)
_cell_length_c                   36.2632(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.447(2)
_cell_angle_gamma                90
_cell_volume                     4578.04(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    51347
_cell_measurement_theta_min      2.7600
_cell_measurement_theta_max      29.7580

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_F_000             1808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.754
_shelx_estimated_absorpt_T_min   0.834
_shelx_estimated_absorpt_T_max   0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.25029
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            90630
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         2.511
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10418
_reflns_number_gt                9279
_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       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0582P)²+1.6390P] 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         10418
_refine_ls_number_parameters     550
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0339
_refine_ls_wR_factor_ref         0.0993
_refine_ls_wR_factor_gt          0.0972
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.105
_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
S1 S 0.49653(3) 0.56862(5) 0.31304(2) 0.03135(10) Uani 1 1 d . . . . .
B1 B 0.58782(13) 0.41071(19) 0.39093(5) 0.0253(3) Uani 1 1 d . . . . .
C1 C 0.61939(11) 0.54937(17) 0.33191(4) 0.0264(3) Uani 1 1 d . . . . .
C2 C 0.68197(13) 0.6110(2) 0.31049(5) 0.0351(4) Uani 1 1 d . . . . .
H1 H 0.656819 0.659363 0.287595 0.042 Uiso 1 1 calc R U . . .
C3 C 0.77991(13) 0.6017(2) 0.32248(5) 0.0408(4) Uani 1 1 d . . . . .
H2 H 0.822296 0.643986 0.307841 0.049 Uiso 1 1 calc R U . . .
C4 C 0.81770(13) 0.5306(2) 0.35596(5) 0.0386(4) Uani 1 1 d . . . . .
H3 H 0.885499 0.524900 0.364319 0.046 Uiso 1 1 calc R U . . .
C5 C 0.75575(12) 0.46915(19) 0.37666(5) 0.0323(3) Uani 1 1 d . . . . .
H4 H 0.782059 0.420040 0.399321 0.039 Uiso 1 1 calc R U . . .
C6 C 0.65488(11) 0.47571(17) 0.36577(4) 0.0263(3) Uani 1 1 d . . . . .
C7 C 0.43283(11) 0.49754(17) 0.34630(4) 0.0251(3) Uani 1 1 d . . . . .
C8 C 0.33296(11) 0.51525(17) 0.33699(4) 0.0268(3) Uani 1 1 d . . . . .
H5 H 0.305350 0.560451 0.313922 0.032 Uiso 1 1 calc R U . . .
C9 C 0.27349(11) 0.46702(17) 0.36133(4) 0.0263(3) Uani 1 1 d . . . . .
C10 C 0.31686(12) 0.39687(19) 0.39487(4) 0.0308(3) Uani 1 1 d . . . . .
H6 H 0.277969 0.362064 0.411849 0.037 Uiso 1 1 calc R U . . .
C11 C 0.41497(12) 0.37888(18) 0.40298(4) 0.0298(3) Uani 1 1 d . . . . .
H7 H 0.441890 0.330139 0.425625 0.036 Uiso 1 1 calc R U . . .
C12 C 0.47840(11) 0.42853(17) 0.37965(4) 0.0254(3) Uani 1 1 d . . . . .
C13 C 0.63179(11) 0.33222(17) 0.42910(4) 0.0253(3) Uani 1 1 d . . . . .
C14 C 0.65534(12) 0.41544(18) 0.46216(4) 0.0292(3) Uani 1 1 d . . . . .
C15 C 0.68667(14) 0.34450(19) 0.49626(4) 0.0349(4) Uani 1 1 d . . . . .
H8 H 0.701414 0.401375 0.518526 0.042 Uiso 1 1 calc R U . . .
C16 C 0.69689(14) 0.1934(2) 0.49858(4) 0.0345(4) Uani 1 1 d . . . . .
C17 C 0.67724(13) 0.11267(18) 0.46555(4) 0.0318(3) Uani 1 1 d . . . . .
H9 H 0.685950 0.009238 0.466566 0.038 Uiso 1 1 calc R U . . .
C18 C 0.64516(11) 0.17948(18) 0.43107(4) 0.0270(3) Uani 1 1 d . . . . .
C19 C 0.64885(14) 0.58213(18) 0.46056(5) 0.0352(4) Uani 1 1 d . . . . .
H10 H 0.630281 0.609825 0.433532 0.042 Uiso 1 1 calc R U . . .
C20 C 0.74621(18) 0.6516(2) 0.47496(8) 0.0633(7) Uani 1 1 d . . . . .
H11 H 0.741583 0.758117 0.471369 0.095 Uiso 1 1 calc R U . . .
H12 H 0.794059 0.611801 0.461125 0.095 Uiso 1 1 calc R U . . .
H13 H 0.765977 0.629678 0.501716 0.095 Uiso 1 1 calc R U . . .
C21 C 0.57177(19) 0.6428(2) 0.48045(7) 0.0551(5) Uani 1 1 d . . . . .
H14 H 0.587808 0.618722 0.507195 0.083 Uiso 1 1 calc R U . . .
H15 H 0.509275 0.599304 0.469676 0.083 Uiso 1 1 calc R U . . .
H16 H 0.568307 0.749638 0.477353 0.083 Uiso 1 1 calc R U . . .
C22 C 0.72877(16) 0.1170(2) 0.53612(5) 0.0446(5) Uani 1 1 d . . . . .
H17 H 0.735153 0.192874 0.556342 0.054 Uiso 1 1 calc R U . . .
C23 C 0.8243(2) 0.0440(5) 0.53814(8) 0.0917(11) Uani 1 1 d . U . . .
H18 H 0.820478 -0.027189 0.517655 0.138 Uiso 1 1 calc R U . . .
H19 H 0.841747 -0.006867 0.562228 0.138 Uiso 1 1 calc R U . . .
H20 H 0.873326 0.117995 0.535852 0.138 Uiso 1 1 calc R U . . .
C24 C 0.6533(2) 0.0038(3) 0.54333(6) 0.0662(7) Uani 1 1 d . . . . .
H21 H 0.645540 -0.071310 0.523654 0.099 Uiso 1 1 calc R U . . .
H22 H 0.591382 0.053113 0.543124 0.099 Uiso 1 1 calc R U . . .
H23 H 0.674773 -0.042645 0.567796 0.099 Uiso 1 1 calc R U . . .
C25 C 0.62758(13) 0.08716(18) 0.39562(4) 0.0313(3) Uani 1 1 d . . . . .
H24 H 0.598519 0.152904 0.374484 0.038 Uiso 1 1 calc R U . . .
C26 C 0.72130(17) 0.0285(3) 0.38664(6) 0.0586(6) Uani 1 1 d . . . . .
H25 H 0.763942 0.110705 0.383446 0.088 Uiso 1 1 calc R U . . .
H26 H 0.707885 -0.028928 0.363427 0.088 Uiso 1 1 calc R U . . .
H27 H 0.752735 -0.034207 0.407233 0.088 Uiso 1 1 calc R U . . .
C27 C 0.55716(18) -0.0373(3) 0.39728(6) 0.0549(6) Uani 1 1 d . . . . .
H28 H 0.542849 -0.086251 0.372837 0.082 Uiso 1 1 calc R U . . .
H29 H 0.497387 0.001929 0.403619 0.082 Uiso 1 1 calc R U . . .
H30 H 0.585714 -0.108122 0.416466 0.082 Uiso 1 1 calc R U . . .
N1 N 0.17320(9) 0.48594(16) 0.35311(3) 0.0285(3) Uani 1 1 d . . . . .
C28 C 0.12421(10) 0.52167(17) 0.31569(4) 0.0248(3) Uani 1 1 d . . . . .
C29 C 0.13212(11) 0.66125(18) 0.30114(4) 0.0293(3) Uani 1 1 d . . . . .
H31 H 0.168132 0.734994 0.316078 0.035 Uiso 1 1 calc R U . . .
C30 C 0.08733(11) 0.69239(18) 0.26483(5) 0.0286(3) Uani 1 1 d . . . . .
H32 H 0.095249 0.786841 0.254700 0.034 Uiso 1 1 calc R U . . .
C31 C 0.03092(10) 0.58850(18) 0.24279(4) 0.0254(3) Uani 1 1 d . . . . .
C32 C 0.02034(10) 0.45111(17) 0.25835(4) 0.0242(3) Uani 1 1 d . . . . .
H33 H -0.020005 0.380110 0.244087 0.029 Uiso 1 1 calc R U . . .
C33 C 0.06783(10) 0.41523(16) 0.29458(4) 0.0228(3) Uani 1 1 d . . . . .
C34 C -0.01264(12) 0.6238(2) 0.20267(4) 0.0328(4) Uani 1 1 d . . . . .
H34 H 0.038679 0.630536 0.187773 0.049 Uiso 1 1 calc R U . . .
H35 H -0.046908 0.717743 0.201688 0.049 Uiso 1 1 calc R U . . .
H36 H -0.058001 0.546125 0.192486 0.049 Uiso 1 1 calc R U . . .
C35 C 0.11481(11) 0.43191(19) 0.37896(4) 0.0283(3) Uani 1 1 d . . . . .
C36 C 0.11427(13) 0.5062(2) 0.41229(5) 0.0382(4) Uani 1 1 d . . . . .
H37 H 0.151064 0.593428 0.417809 0.046 Uiso 1 1 calc R U . . .
C37 C 0.05967(14) 0.4524(2) 0.43752(5) 0.0416(4) Uani 1 1 d . . . . .
H38 H 0.060142 0.503189 0.460442 0.050 Uiso 1 1 calc R U . . .
C38 C 0.00449(13) 0.3264(2) 0.43006(5) 0.0373(4) Uani 1 1 d . . . . .
C39 C 0.00368(12) 0.25608(19) 0.39596(5) 0.0313(3) Uani 1 1 d . . . . .
H39 H -0.035620 0.171591 0.389977 0.038 Uiso 1 1 calc R U . . .
C40 C 0.05915(11) 0.30641(18) 0.37024(4) 0.0260(3) Uani 1 1 d . . . . .
C41 C -0.05361(17) 0.2677(3) 0.45806(6) 0.0539(6) Uani 1 1 d . . . . .
H40 H -0.104814 0.337556 0.460703 0.081 Uiso 1 1 calc R U . . .
H41 H -0.011200 0.254102 0.482404 0.081 Uiso 1 1 calc R U . . .
H42 H -0.082433 0.173259 0.449206 0.081 Uiso 1 1 calc R U . . .
Ge1 Ge 0.05768(2) 0.23066(2) 0.32021(2) 0.02229(6) Uani 1 1 d . . . . .
C42 C 0.16728(10) 0.10542(17) 0.31760(4) 0.0247(3) Uani 1 1 d . . . . .
C43 C 0.19146(11) 0.07184(19) 0.28292(4) 0.0292(3) Uani 1 1 d . . . . .
H43 H 0.155716 0.114445 0.260779 0.035 Uiso 1 1 calc R U . . .
C44 C 0.26691(12) -0.02283(19) 0.28037(5) 0.0350(4) Uani 1 1 d . . . . .
H44 H 0.282035 -0.045986 0.256555 0.042 Uiso 1 1 calc R U . . .
C45 C 0.32010(12) -0.08349(19) 0.31246(6) 0.0382(4) Uani 1 1 d . . . . .
H45 H 0.372115 -0.147907 0.310710 0.046 Uiso 1 1 calc R U . . .
C46 C 0.29791(12) -0.0508(2) 0.34706(5) 0.0384(4) Uani 1 1 d . . . . .
H46 H 0.334830 -0.092304 0.369115 0.046 Uiso 1 1 calc R U . . .
C47 C 0.22173(12) 0.04263(19) 0.34963(5) 0.0318(3) Uani 1 1 d . . . . .
H47 H 0.206466 0.064114 0.373520 0.038 Uiso 1 1 calc R U . . .
C48 C -0.06098(11) 0.12859(17) 0.30062(4) 0.0253(3) Uani 1 1 d . . . . .
C49 C -0.14959(13) 0.1915(2) 0.30245(6) 0.0399(4) Uani 1 1 d . . . . .
H48 H -0.152709 0.286731 0.312809 0.048 Uiso 1 1 calc R U . . .
C50 C -0.23446(13) 0.1137(3) 0.28893(7) 0.0557(6) Uani 1 1 d . . . . .
H49 H -0.295181 0.156390 0.290384 0.067 Uiso 1 1 calc R U . . .
C51 C -0.23097(16) -0.0232(3) 0.27363(6) 0.0562(6) Uani 1 1 d . . . . .
H50 H -0.289017 -0.074838 0.264457 0.067 Uiso 1 1 calc R U . . .
C52 C -0.14385(16) -0.0853(2) 0.27157(6) 0.0503(5) Uani 1 1 d . . . . .
H51 H -0.141262 -0.179997 0.260799 0.060 Uiso 1 1 calc R U . . .
C53 C -0.05951(13) -0.0104(2) 0.28516(5) 0.0362(4) Uani 1 1 d . . . . .
H52 H 0.000736 -0.055075 0.283890 0.043 Uiso 1 1 calc R U . . .
C54 C 0.9805(5) 0.8378(6) 0.37492(12) 0.149(2) Uani 1 1 d . U . . .
H53 H 0.930264 0.893726 0.358540 0.223 Uiso 1 1 calc R U . . .
H54 H 0.986802 0.740664 0.364025 0.223 Uiso 1 1 calc R U . . .
H55 H 1.042064 0.890196 0.377432 0.223 Uiso 1 1 calc R U . . .
C55 C 0.9540(3) 0.8213(6) 0.41196(14) 0.1153(13) Uani 1 1 d . U . . .
N2 N 0.9385(3) 0.8194(8) 0.44277(13) 0.171(2) Uani 1 1 d . 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 C1 1.7513(16) . ?
S1 C7 1.7528(15) . ?
B1 C12 1.531(2) . ?
B1 C6 1.546(2) . ?
B1 C13 1.581(2) . ?
C1 C2 1.394(2) . ?
C1 C6 1.409(2) . ?
C2 C3 1.372(3) . ?
C2 H1 0.9500 . ?
C3 C4 1.393(3) . ?
C3 H2 0.9500 . ?
C4 C5 1.370(2) . ?
C4 H3 0.9500 . ?
C5 C6 1.406(2) . ?
C5 H4 0.9500 . ?
C7 C8 1.396(2) . ?
C7 C12 1.410(2) . ?
C8 C9 1.394(2) . ?
C8 H5 0.9500 . ?
C9 N1 1.401(2) . ?
C9 C10 1.411(2) . ?
C10 C11 1.370(2) . ?
C10 H6 0.9500 . ?
C11 C12 1.412(2) . ?
C11 H7 0.9500 . ?
C13 C18 1.404(2) . ?
C13 C14 1.406(2) . ?
C14 C15 1.394(2) . ?
C14 C19 1.522(2) . ?
C15 C16 1.385(3) . ?
C15 H8 0.9500 . ?
C16 C17 1.390(2) . ?
C16 C22 1.523(2) . ?
C17 C18 1.390(2) . ?
C17 H9 0.9500 . ?
C18 C25 1.518(2) . ?
C19 C21 1.513(3) . ?
C19 C20 1.515(3) . ?
C19 H10 1.0000 . ?
C20 H11 0.9800 . ?
C20 H12 0.9800 . ?
C20 H13 0.9800 . ?
C21 H14 0.9800 . ?
C21 H15 0.9800 . ?
C21 H16 0.9800 . ?
C22 C23 1.491(4) . ?
C22 C24 1.538(3) . ?
C22 H17 1.0000 . ?
C23 H18 0.9800 . ?
C23 H19 0.9800 . ?
C23 H20 0.9800 . ?
C24 H21 0.9800 . ?
C24 H22 0.9800 . ?
C24 H23 0.9800 . ?
C25 C26 1.514(3) . ?
C25 C27 1.515(3) . ?
C25 H24 1.0000 . ?
C26 H25 0.9800 . ?
C26 H26 0.9800 . ?
C26 H27 0.9800 . ?
C27 H28 0.9800 . ?
C27 H29 0.9800 . ?
C27 H30 0.9800 . ?
N1 C35 1.442(2) . ?
N1 C28 1.4438(18) . ?
C28 C29 1.389(2) . ?
C28 C33 1.392(2) . ?
C29 C30 1.383(2) . ?
C29 H31 0.9500 . ?
C30 C31 1.391(2) . ?
C30 H32 0.9500 . ?
C31 C32 1.392(2) . ?
C31 C34 1.507(2) . ?
C32 C33 1.401(2) . ?
C32 H33 0.9500 . ?
C33 Ge1 1.9389(15) . ?
C34 H34 0.9800 . ?
C34 H35 0.9800 . ?
C34 H36 0.9800 . ?
C35 C36 1.386(2) . ?
C35 C40 1.390(2) . ?
C36 C37 1.387(3) . ?
C36 H37 0.9500 . ?
C37 C38 1.385(3) . ?
C37 H38 0.9500 . ?
C38 C39 1.391(2) . ?
C38 C41 1.513(3) . ?
C39 C40 1.398(2) . ?
C39 H39 0.9500 . ?
C40 Ge1 1.9378(15) . ?
C41 H40 0.9800 . ?
C41 H41 0.9800 . ?
C41 H42 0.9800 . ?
Ge1 C48 1.9323(15) . ?
Ge1 C42 1.9362(15) . ?
C42 C47 1.394(2) . ?
C42 C43 1.395(2) . ?
C43 C44 1.385(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.380(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.380(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.386(2) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.386(2) . ?
C48 C53 1.387(2) . ?
C49 C50 1.400(3) . ?
C49 H48 0.9500 . ?
C50 C51 1.369(4) . ?
C50 H49 0.9500 . ?
C51 C52 1.366(3) . ?
C51 H50 0.9500 . ?
C52 C53 1.382(3) . ?
C52 H51 0.9500 . ?
C53 H52 0.9500 . ?
C54 C55 1.465(7) . ?
C54 H53 0.9800 . ?
C54 H54 0.9800 . ?
C54 H55 0.9800 . ?
C55 N2 1.177(6) . ?

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
C1 S1 C7 106.70(7) . . ?
C12 B1 C6 119.72(13) . . ?
C12 B1 C13 119.86(14) . . ?
C6 B1 C13 120.37(14) . . ?
C2 C1 C6 121.11(15) . . ?
C2 C1 S1 114.98(12) . . ?
C6 C1 S1 123.90(12) . . ?
C3 C2 C1 119.99(15) . . ?
C3 C2 H1 120.0 . . ?
C1 C2 H1 120.0 . . ?
C2 C3 C4 120.55(16) . . ?
C2 C3 H2 119.7 . . ?
C4 C3 H2 119.7 . . ?
C5 C4 C3 119.10(16) . . ?
C5 C4 H3 120.4 . . ?
C3 C4 H3 120.4 . . ?
C4 C5 C6 122.75(15) . . ?
C4 C5 H4 118.6 . . ?
C6 C5 H4 118.6 . . ?
C5 C6 C1 116.49(14) . . ?
C5 C6 B1 120.87(14) . . ?
C1 C6 B1 122.58(14) . . ?
C8 C7 C12 122.77(14) . . ?
C8 C7 S1 114.24(11) . . ?
C12 C7 S1 122.99(12) . . ?
C9 C8 C7 120.40(13) . . ?
C9 C8 H5 119.8 . . ?
C7 C8 H5 119.8 . . ?
C8 C9 N1 121.71(13) . . ?
C8 C9 C10 118.18(14) . . ?
N1 C9 C10 120.10(14) . . ?
C11 C10 C9 120.11(15) . . ?
C11 C10 H6 119.9 . . ?
C9 C10 H6 119.9 . . ?
C10 C11 C12 123.84(14) . . ?
C10 C11 H7 118.1 . . ?
C12 C11 H7 118.1 . . ?
C7 C12 C11 114.67(14) . . ?
C7 C12 B1 123.82(14) . . ?
C11 C12 B1 121.49(13) . . ?
C18 C13 C14 118.82(13) . . ?
C18 C13 B1 121.35(13) . . ?
C14 C13 B1 119.80(14) . . ?
C15 C14 C13 119.61(15) . . ?
C15 C14 C19 120.22(15) . . ?
C13 C14 C19 120.15(14) . . ?
C16 C15 C14 121.80(15) . . ?
C16 C15 H8 119.1 . . ?
C14 C15 H8 119.1 . . ?
C15 C16 C17 118.14(14) . . ?
C15 C16 C22 121.28(15) . . ?
C17 C16 C22 120.58(16) . . ?
C16 C17 C18 121.64(15) . . ?
C16 C17 H9 119.2 . . ?
C18 C17 H9 119.2 . . ?
C17 C18 C13 119.89(14) . . ?
C17 C18 C25 119.70(14) . . ?
C13 C18 C25 120.39(13) . . ?
C21 C19 C20 111.52(18) . . ?
C21 C19 C14 112.94(16) . . ?
C20 C19 C14 111.04(16) . . ?
C21 C19 H10 107.0 . . ?
C20 C19 H10 107.0 . . ?
C14 C19 H10 107.0 . . ?
C19 C20 H11 109.5 . . ?
C19 C20 H12 109.5 . . ?
H11 C20 H12 109.5 . . ?
C19 C20 H13 109.5 . . ?
H11 C20 H13 109.5 . . ?
H12 C20 H13 109.5 . . ?
C19 C21 H14 109.5 . . ?
C19 C21 H15 109.5 . . ?
H14 C21 H15 109.5 . . ?
C19 C21 H16 109.5 . . ?
H14 C21 H16 109.5 . . ?
H15 C21 H16 109.5 . . ?
C23 C22 C16 111.42(18) . . ?
C23 C22 C24 109.8(2) . . ?
C16 C22 C24 110.95(16) . . ?
C23 C22 H17 108.2 . . ?
C16 C22 H17 108.2 . . ?
C24 C22 H17 108.2 . . ?
C22 C23 H18 109.5 . . ?
C22 C23 H19 109.5 . . ?
H18 C23 H19 109.5 . . ?
C22 C23 H20 109.5 . . ?
H18 C23 H20 109.5 . . ?
H19 C23 H20 109.5 . . ?
C22 C24 H21 109.5 . . ?
C22 C24 H22 109.5 . . ?
H21 C24 H22 109.5 . . ?
C22 C24 H23 109.5 . . ?
H21 C24 H23 109.5 . . ?
H22 C24 H23 109.5 . . ?
C26 C25 C27 110.34(18) . . ?
C26 C25 C18 111.28(15) . . ?
C27 C25 C18 112.84(15) . . ?
C26 C25 H24 107.4 . . ?
C27 C25 H24 107.4 . . ?
C18 C25 H24 107.4 . . ?
C25 C26 H25 109.5 . . ?
C25 C26 H26 109.5 . . ?
H25 C26 H26 109.5 . . ?
C25 C26 H27 109.5 . . ?
H25 C26 H27 109.5 . . ?
H26 C26 H27 109.5 . . ?
C25 C27 H28 109.5 . . ?
C25 C27 H29 109.5 . . ?
H28 C27 H29 109.5 . . ?
C25 C27 H30 109.5 . . ?
H28 C27 H30 109.5 . . ?
H29 C27 H30 109.5 . . ?
C9 N1 C35 119.50(12) . . ?
C9 N1 C28 121.30(12) . . ?
C35 N1 C28 117.15(12) . . ?
C29 C28 C33 120.41(13) . . ?
C29 C28 N1 120.38(14) . . ?
C33 C28 N1 119.20(14) . . ?
C30 C29 C28 119.69(14) . . ?
C30 C29 H31 120.2 . . ?
C28 C29 H31 120.2 . . ?
C29 C30 C31 121.48(15) . . ?
C29 C30 H32 119.3 . . ?
C31 C30 H32 119.3 . . ?
C30 C31 C32 118.07(14) . . ?
C30 C31 C34 119.96(15) . . ?
C32 C31 C34 121.89(14) . . ?
C31 C32 C33 121.47(14) . . ?
C31 C32 H33 119.3 . . ?
C33 C32 H33 119.3 . . ?
C28 C33 C32 118.77(14) . . ?
C28 C33 Ge1 115.15(11) . . ?
C32 C33 Ge1 125.99(11) . . ?
C31 C34 H34 109.5 . . ?
C31 C34 H35 109.5 . . ?
H34 C34 H35 109.5 . . ?
C31 C34 H36 109.5 . . ?
H34 C34 H36 109.5 . . ?
H35 C34 H36 109.5 . . ?
C36 C35 C40 120.52(16) . . ?
C36 C35 N1 119.61(15) . . ?
C40 C35 N1 119.86(14) . . ?
C35 C36 C37 119.60(18) . . ?
C35 C36 H37 120.2 . . ?
C37 C36 H37 120.2 . . ?
C38 C37 C36 121.50(16) . . ?
C38 C37 H38 119.2 . . ?
C36 C37 H38 119.2 . . ?
C37 C38 C39 117.98(16) . . ?
C37 C38 C41 121.00(17) . . ?
C39 C38 C41 121.01(19) . . ?
C38 C39 C40 121.76(17) . . ?
C38 C39 H39 119.1 . . ?
C40 C39 H39 119.1 . . ?
C35 C40 C39 118.59(15) . . ?
C35 C40 Ge1 114.57(11) . . ?
C39 C40 Ge1 126.53(13) . . ?
C38 C41 H40 109.5 . . ?
C38 C41 H41 109.5 . . ?
H40 C41 H41 109.5 . . ?
C38 C41 H42 109.5 . . ?
H40 C41 H42 109.5 . . ?
H41 C41 H42 109.5 . . ?
C48 Ge1 C42 110.08(6) . . ?
C48 Ge1 C40 112.15(6) . . ?
C42 Ge1 C40 112.48(6) . . ?
C48 Ge1 C33 112.04(6) . . ?
C42 Ge1 C33 111.02(6) . . ?
C40 Ge1 C33 98.67(7) . . ?
C47 C42 C43 118.28(14) . . ?
C47 C42 Ge1 121.65(12) . . ?
C43 C42 Ge1 120.04(11) . . ?
C44 C43 C42 120.84(15) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C45 C44 C43 119.94(16) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C46 C45 C44 120.16(16) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C45 C46 C47 119.98(16) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C46 C47 C42 120.79(16) . . ?
C46 C47 H47 119.6 . . ?
C42 C47 H47 119.6 . . ?
C49 C48 C53 118.43(16) . . ?
C49 C48 Ge1 120.71(13) . . ?
C53 C48 Ge1 120.84(12) . . ?
C48 C49 C50 119.6(2) . . ?
C48 C49 H48 120.2 . . ?
C50 C49 H48 120.2 . . ?
C51 C50 C49 120.8(2) . . ?
C51 C50 H49 119.6 . . ?
C49 C50 H49 119.6 . . ?
C52 C51 C50 119.88(19) . . ?
C52 C51 H50 120.1 . . ?
C50 C51 H50 120.1 . . ?
C51 C52 C53 119.9(2) . . ?
C51 C52 H51 120.0 . . ?
C53 C52 H51 120.0 . . ?
C52 C53 C48 121.37(18) . . ?
C52 C53 H52 119.3 . . ?
C48 C53 H52 119.3 . . ?
C55 C54 H53 109.5 . . ?
C55 C54 H54 109.5 . . ?
H53 C54 H54 109.5 . . ?
C55 C54 H55 109.5 . . ?
H53 C54 H55 109.5 . . ?
H54 C54 H55 109.5 . . ?
N2 C55 C54 173.5(6) . . ?

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
C7 S1 C1 C2 -175.16(13) . . . . ?
C7 S1 C1 C6 5.91(16) . . . . ?
C6 C1 C2 C3 -0.7(3) . . . . ?
S1 C1 C2 C3 -179.63(15) . . . . ?
C1 C2 C3 C4 0.2(3) . . . . ?
C2 C3 C4 C5 0.5(3) . . . . ?
C3 C4 C5 C6 -0.6(3) . . . . ?
C4 C5 C6 C1 0.2(3) . . . . ?
C4 C5 C6 B1 -177.25(17) . . . . ?
C2 C1 C6 C5 0.5(2) . . . . ?
S1 C1 C6 C5 179.37(12) . . . . ?
C2 C1 C6 B1 177.86(15) . . . . ?
S1 C1 C6 B1 -3.3(2) . . . . ?
C12 B1 C6 C5 175.90(15) . . . . ?
C13 B1 C6 C5 -1.4(2) . . . . ?
C12 B1 C6 C1 -1.4(2) . . . . ?
C13 B1 C6 C1 -178.63(14) . . . . ?
C1 S1 C7 C8 175.02(12) . . . . ?
C1 S1 C7 C12 -4.89(16) . . . . ?
C12 C7 C8 C9 1.5(2) . . . . ?
S1 C7 C8 C9 -178.46(12) . . . . ?
C7 C8 C9 N1 178.69(15) . . . . ?
C7 C8 C9 C10 -1.7(2) . . . . ?
C8 C9 C10 C11 0.6(2) . . . . ?
N1 C9 C10 C11 -179.74(15) . . . . ?
C9 C10 C11 C12 0.8(3) . . . . ?
C8 C7 C12 C11 -0.1(2) . . . . ?
S1 C7 C12 C11 179.79(12) . . . . ?
C8 C7 C12 B1 -178.60(15) . . . . ?
S1 C7 C12 B1 1.3(2) . . . . ?
C10 C11 C12 C7 -1.0(2) . . . . ?
C10 C11 C12 B1 177.53(16) . . . . ?
C6 B1 C12 C7 2.4(2) . . . . ?
C13 B1 C12 C7 179.68(14) . . . . ?
C6 B1 C12 C11 -176.01(15) . . . . ?
C13 B1 C12 C11 1.3(2) . . . . ?
C12 B1 C13 C18 88.38(19) . . . . ?
C6 B1 C13 C18 -94.34(19) . . . . ?
C12 B1 C13 C14 -89.54(19) . . . . ?
C6 B1 C13 C14 87.74(19) . . . . ?
C18 C13 C14 C15 -3.2(2) . . . . ?
B1 C13 C14 C15 174.80(16) . . . . ?
C18 C13 C14 C19 175.43(15) . . . . ?
B1 C13 C14 C19 -6.6(2) . . . . ?
C13 C14 C15 C16 1.0(3) . . . . ?
C19 C14 C15 C16 -177.56(18) . . . . ?
C14 C15 C16 C17 1.6(3) . . . . ?
C14 C15 C16 C22 -178.45(19) . . . . ?
C15 C16 C17 C18 -2.1(3) . . . . ?
C22 C16 C17 C18 177.97(18) . . . . ?
C16 C17 C18 C13 -0.1(3) . . . . ?
C16 C17 C18 C25 178.14(17) . . . . ?
C14 C13 C18 C17 2.7(2) . . . . ?
B1 C13 C18 C17 -175.22(15) . . . . ?
C14 C13 C18 C25 -175.50(15) . . . . ?
B1 C13 C18 C25 6.6(2) . . . . ?
C15 C14 C19 C21 -67.0(2) . . . . ?
C13 C14 C19 C21 114.37(19) . . . . ?
C15 C14 C19 C20 59.1(2) . . . . ?
C13 C14 C19 C20 -119.5(2) . . . . ?
C15 C16 C22 C23 -115.3(3) . . . . ?
C17 C16 C22 C23 64.7(3) . . . . ?
C15 C16 C22 C24 122.1(2) . . . . ?
C17 C16 C22 C24 -58.0(3) . . . . ?
C17 C18 C25 C26 -68.6(2) . . . . ?
C13 C18 C25 C26 109.59(19) . . . . ?
C17 C18 C25 C27 56.0(2) . . . . ?
C13 C18 C25 C27 -125.75(18) . . . . ?
C8 C9 N1 C35 179.00(15) . . . . ?
C10 C9 N1 C35 -0.6(2) . . . . ?
C8 C9 N1 C28 15.8(2) . . . . ?
C10 C9 N1 C28 -163.88(15) . . . . ?
C9 N1 C28 C29 -72.9(2) . . . . ?
C35 N1 C28 C29 123.47(16) . . . . ?
C9 N1 C28 C33 108.04(17) . . . . ?
C35 N1 C28 C33 -55.6(2) . . . . ?
C33 C28 C29 C30 -3.0(2) . . . . ?
N1 C28 C29 C30 177.92(14) . . . . ?
C28 C29 C30 C31 2.6(2) . . . . ?
C29 C30 C31 C32 0.2(2) . . . . ?
C29 C30 C31 C34 -176.89(15) . . . . ?
C30 C31 C32 C33 -2.5(2) . . . . ?
C34 C31 C32 C33 174.46(14) . . . . ?
C29 C28 C33 C32 0.7(2) . . . . ?
N1 C28 C33 C32 179.78(13) . . . . ?
C29 C28 C33 Ge1 -176.09(11) . . . . ?
N1 C28 C33 Ge1 2.96(18) . . . . ?
C31 C32 C33 C28 2.1(2) . . . . ?
C31 C32 C33 Ge1 178.53(11) . . . . ?
C9 N1 C35 C36 74.4(2) . . . . ?
C28 N1 C35 C36 -121.71(17) . . . . ?
C9 N1 C35 C40 -105.98(17) . . . . ?
C28 N1 C35 C40 57.9(2) . . . . ?
C40 C35 C36 C37 1.7(3) . . . . ?
N1 C35 C36 C37 -178.63(16) . . . . ?
C35 C36 C37 C38 -0.7(3) . . . . ?
C36 C37 C38 C39 -1.3(3) . . . . ?
C36 C37 C38 C41 179.10(19) . . . . ?
C37 C38 C39 C40 2.3(3) . . . . ?
C41 C38 C39 C40 -178.07(17) . . . . ?
C36 C35 C40 C39 -0.7(2) . . . . ?
N1 C35 C40 C39 179.63(14) . . . . ?
C36 C35 C40 Ge1 173.29(13) . . . . ?
N1 C35 C40 Ge1 -6.36(19) . . . . ?
C38 C39 C40 C35 -1.3(2) . . . . ?
C38 C39 C40 Ge1 -174.54(13) . . . . ?
C47 C42 C43 C44 0.8(2) . . . . ?
Ge1 C42 C43 C44 -177.07(12) . . . . ?
C42 C43 C44 C45 -1.0(2) . . . . ?
C43 C44 C45 C46 0.4(3) . . . . ?
C44 C45 C46 C47 0.3(3) . . . . ?
C45 C46 C47 C42 -0.5(3) . . . . ?
C43 C42 C47 C46 0.0(2) . . . . ?
Ge1 C42 C47 C46 177.76(13) . . . . ?
C53 C48 C49 C50 0.3(3) . . . . ?
Ge1 C48 C49 C50 -178.38(14) . . . . ?
C48 C49 C50 C51 -0.6(3) . . . . ?
C49 C50 C51 C52 0.2(3) . . . . ?
C50 C51 C52 C53 0.5(3) . . . . ?
C51 C52 C53 C48 -0.8(3) . . . . ?
C49 C48 C53 C52 0.4(3) . . . . ?
Ge1 C48 C53 C52 179.05(14) . . . . ?

_refine_diff_density_max         0.795
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.065

