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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_solve
_database_code_depnum_ccdc_archive 'CCDC 1040057'
_audit_update_record             
;
2014-12-17 deposited with the CCDC.
2015-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H82 B22 Ge2 N2'
_chemical_formula_weight         805.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3369(5)
_cell_length_b                   16.3463(8)
_cell_length_c                   19.6863(9)
_cell_angle_alpha                112.0340(10)
_cell_angle_beta                 99.0220(10)
_cell_angle_gamma                96.148(2)
_cell_volume                     3574.3(3)
_cell_formula_units_Z            3
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    168
_cell_measurement_theta_min      4.615
_cell_measurement_theta_max      43.65

_exptl_crystal_description       cube
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1278
_exptl_absorpt_coefficient_mu    1.284
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.827
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX DUO'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            38543
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.70
_diffrn_reflns_theta_max         26.73
_reflns_number_total             15127
_reflns_number_gt                11736
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'APEX2 v2011.8-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0445P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15127
_refine_ls_number_parameters     703
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0879
_refine_ls_wR_factor_gt          0.0813
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.406618(18) 0.308782(15) 0.123187(12) 0.02698(7) Uani 1 1 d . . .
Ge2 Ge 0.564218(18) 0.339125(15) 0.217129(12) 0.02798(7) Uani 1 1 d . . .
Ge3 Ge 0.429780(17) 0.966077(14) 0.445489(11) 0.02380(6) Uani 1 1 d . . .
B1 B 0.2440(2) 0.25594(15) 0.12355(13) 0.0279(5) Uani 1 1 d . . .
H1 H 0.2321 0.2424 0.1739 0.033 Uiso 1 1 calc R . .
B2 B 0.26914(19) 0.37300(15) 0.12554(13) 0.0252(5) Uani 1 1 d . . .
H2 H 0.2735 0.4345 0.1773 0.030 Uiso 1 1 calc R . .
B3 B 0.35333(19) 0.37231(15) 0.05302(12) 0.0250(5) Uani 1 1 d . . .
H3 H 0.4113 0.4329 0.0581 0.030 Uiso 1 1 calc R . .
B4 B 0.3801(2) 0.25444(16) 0.00576(13) 0.0289(5) Uani 1 1 d . . .
H4 H 0.4548 0.2398 -0.0194 0.035 Uiso 1 1 calc R . .
B5 B 0.3132(2) 0.18288(16) 0.05007(14) 0.0291(5) Uani 1 1 d . . .
H5 H 0.3458 0.1229 0.0535 0.035 Uiso 1 1 calc R . .
B6 B 0.7304(2) 0.39128(16) 0.22515(14) 0.0285(5) Uani 1 1 d . . .
H6 H 0.7484 0.4137 0.1802 0.034 Uiso 1 1 calc R . .
B7 B 0.6596(2) 0.45727(16) 0.30200(14) 0.0289(5) Uani 1 1 d . . .
H7 H 0.6326 0.5219 0.3061 0.035 Uiso 1 1 calc R . .
B8 B 0.5818(2) 0.37439(17) 0.33250(13) 0.0301(6) Uani 1 1 d . . .
H8 H 0.5052 0.3863 0.3560 0.036 Uiso 1 1 calc R . .
B9 B 0.6048(2) 0.25789(16) 0.27487(13) 0.0286(5) Uani 1 1 d . . .
H9 H 0.5429 0.1958 0.2617 0.034 Uiso 1 1 calc R . .
B10 B 0.43158(19) 0.96586(15) 0.33922(12) 0.0251(5) Uani 1 1 d . . .
H10 H 0.5084 1.0034 0.3332 0.030 Uiso 1 1 calc R . .
B11 B 0.31896(19) 0.84277(15) 0.40387(13) 0.0268(5) Uani 1 1 d . . .
H11 H 0.3240 0.8024 0.4390 0.032 Uiso 1 1 calc R . .
B12 B 0.14318(19) 0.29634(15) 0.07710(13) 0.0266(5) Uani 1 1 d . . .
H12 H 0.0651 0.3093 0.0986 0.032 Uiso 1 1 calc R . .
B13 B 0.20630(19) 0.36450(16) 0.03594(13) 0.0278(5) Uani 1 1 d . . .
H13 H 0.1698 0.4221 0.0303 0.033 Uiso 1 1 calc R . .
B14 B 0.2707(2) 0.29513(17) -0.03373(13) 0.0308(6) Uani 1 1 d . . .
H14 H 0.2764 0.3073 -0.0855 0.037 Uiso 1 1 calc R . .
B15 B 0.2477(2) 0.18449(16) -0.03574(14) 0.0301(6) Uani 1 1 d . . .
H15 H 0.2385 0.1235 -0.0887 0.036 Uiso 1 1 calc R . .
B16 B 0.14228(19) 0.25049(16) -0.02055(13) 0.0282(5) Uani 1 1 d . . .
H16 H 0.0633 0.2329 -0.0638 0.034 Uiso 1 1 calc R . .
B17 B 0.16881(19) 0.18537(15) 0.03264(13) 0.0255(5) Uani 1 1 d . . .
H17 H 0.1076 0.1251 0.0247 0.031 Uiso 1 1 calc R . .
B18 B 0.7518(2) 0.26151(16) 0.29425(14) 0.0304(6) Uani 1 1 d . . .
H18 H 0.7843 0.1997 0.2931 0.037 Uiso 1 1 calc R . .
B19 B 0.8183(2) 0.36993(18) 0.36139(14) 0.0348(6) Uani 1 1 d . . .
H19 H 0.8944 0.3795 0.4048 0.042 Uiso 1 1 calc R . .
B20 B 0.8235(2) 0.33887(15) 0.26510(13) 0.0279(5) Uani 1 1 d . . .
H20 H 0.9027 0.3277 0.2448 0.034 Uiso 1 1 calc R . .
B21 B 0.8012(2) 0.44858(16) 0.31951(13) 0.0298(6) Uani 1 1 d . . .
H21 H 0.8660 0.5097 0.3352 0.036 Uiso 1 1 calc R . .
B22 B 0.7149(2) 0.43865(17) 0.38195(14) 0.0324(6) Uani 1 1 d . . .
H22 H 0.7228 0.4932 0.4388 0.039 Uiso 1 1 calc R . .
B23 B 0.6841(2) 0.32263(18) 0.36617(13) 0.0328(6) Uani 1 1 d . . .
H23 H 0.6719 0.3008 0.4124 0.039 Uiso 1 1 calc R . .
B24 B 0.69631(19) 0.26883(16) 0.20887(13) 0.0270(5) Uani 1 1 d . . .
H24 H 0.6920 0.2130 0.1533 0.032 Uiso 1 1 calc R . .
B25 B 0.42710(19) 0.85358(15) 0.34800(13) 0.0253(5) Uani 1 1 d . . .
H25 H 0.5013 0.8196 0.3476 0.030 Uiso 1 1 calc R . .
B26 B 0.32521(19) 1.02419(16) 0.38971(13) 0.0267(5) Uani 1 1 d . . .
H26 H 0.3342 1.0990 0.4161 0.032 Uiso 1 1 calc R . .
B27 B 0.2968(2) 0.96333(16) 0.29093(13) 0.0293(5) Uani 1 1 d . . .
H27 H 0.2879 1.0006 0.2534 0.035 Uiso 1 1 calc R . .
B28 B 0.1941(2) 0.95315(17) 0.34364(14) 0.0313(6) Uani 1 1 d . . .
H28 H 0.1176 0.9840 0.3408 0.038 Uiso 1 1 calc R . .
B29 B 0.1903(2) 0.84772(16) 0.35164(13) 0.0295(5) Uani 1 1 d . . .
H29 H 0.1112 0.8091 0.3539 0.035 Uiso 1 1 calc R . .
B30 B 0.2115(2) 0.85719(17) 0.26731(14) 0.0314(6) Uani 1 1 d . . .
H30 H 0.1463 0.8247 0.2141 0.038 Uiso 1 1 calc R . .
B31 B 0.29125(19) 0.79261(16) 0.30432(13) 0.0288(5) Uani 1 1 d . . .
H31 H 0.2787 0.7178 0.2754 0.035 Uiso 1 1 calc R . .
B32 B 0.3564(2) 0.86402(16) 0.26699(13) 0.0277(5) Uani 1 1 d . . .
H32 H 0.3868 0.8361 0.2136 0.033 Uiso 1 1 calc R . .
B33 B 0.25506(19) 0.94799(16) 0.42888(13) 0.0273(5) Uani 1 1 d . . .
H33 H 0.2192 0.9743 0.4801 0.033 Uiso 1 1 calc R . .
C1 C 0.15147(17) 0.94630(14) 0.07465(11) 0.0314(5) Uani 1 1 d . . .
H1A H 0.0748 0.9200 0.0717 0.047 Uiso 1 1 calc R . .
H1B H 0.1508 0.9988 0.0619 0.047 Uiso 1 1 calc R . .
H1C H 0.1952 0.9647 0.1257 0.047 Uiso 1 1 calc R . .
C2 C 0.58138(18) 0.60222(14) 0.16764(12) 0.0379(6) Uani 1 1 d . . .
H2A H 0.5673 0.6137 0.1214 0.045 Uiso 1 1 calc R . .
H2B H 0.5906 0.5388 0.1529 0.045 Uiso 1 1 calc R . .
C12 C 0.47975(19) 0.61511(15) 0.20274(14) 0.0454(6) Uani 1 1 d . . .
H12A H 0.4137 0.5741 0.1667 0.068 Uiso 1 1 calc R . .
H12B H 0.4684 0.6772 0.2163 0.068 Uiso 1 1 calc R . .
H12C H 0.4917 0.6023 0.2479 0.068 Uiso 1 1 calc R . .
C14 C 0.69041(18) 0.66253(14) 0.21845(12) 0.0328(5) Uani 1 1 d . . .
H14A H 0.7077 0.6497 0.2639 0.039 Uiso 1 1 calc R . .
H14B H 0.7522 0.6499 0.1917 0.039 Uiso 1 1 calc R . .
C15 C 0.68043(16) 0.76027(13) 0.24096(11) 0.0270(5) Uani 1 1 d . . .
H15A H 0.6204 0.7718 0.2694 0.032 Uiso 1 1 calc R . .
H15B H 0.6564 0.7701 0.1947 0.032 Uiso 1 1 calc R . .
C16 C 0.83858(16) 0.81026(14) 0.35322(11) 0.0260(5) Uani 1 1 d . . .
H16A H 0.9067 0.8562 0.3808 0.031 Uiso 1 1 calc R . .
H16B H 0.8622 0.7513 0.3333 0.031 Uiso 1 1 calc R . .
C17 C 0.76579(17) 0.80904(14) 0.40844(11) 0.0282(5) Uani 1 1 d . . .
H17A H 0.7003 0.7600 0.3828 0.034 Uiso 1 1 calc R . .
H17B H 0.7384 0.8665 0.4271 0.034 Uiso 1 1 calc R . .
C18 C 0.83178(18) 0.79518(14) 0.47435(11) 0.0314(5) Uani 1 1 d . . .
H18A H 0.8981 0.8436 0.4989 0.038 Uiso 1 1 calc R . .
H18B H 0.7848 0.7998 0.5116 0.038 Uiso 1 1 calc R . .
C19 C 0.8698(2) 0.70500(15) 0.45122(13) 0.0400(6) Uani 1 1 d . . .
H19A H 0.9116 0.6998 0.4956 0.060 Uiso 1 1 calc R . .
H19B H 0.9178 0.7005 0.4152 0.060 Uiso 1 1 calc R . .
H19C H 0.8045 0.6566 0.4280 0.060 Uiso 1 1 calc R . .
C20 C 0.86924(17) 0.82860(15) 0.24008(12) 0.0350(5) Uani 1 1 d . . .
H20A H 0.8365 0.8409 0.1970 0.053 Uiso 1 1 calc R . .
H20B H 0.8913 0.7696 0.2222 0.053 Uiso 1 1 calc R . .
H20C H 0.9350 0.8747 0.2700 0.053 Uiso 1 1 calc R . .
C21 C 0.74762(17) 0.91987(13) 0.31322(11) 0.0277(5) Uani 1 1 d . . .
H21A H 0.6853 0.9164 0.3387 0.033 Uiso 1 1 calc R . .
H21B H 0.7179 0.9304 0.2681 0.033 Uiso 1 1 calc R . .
C22 C 0.83555(16) 1.00070(13) 0.36536(11) 0.0280(5) Uani 1 1 d . . .
H22A H 0.8972 1.0079 0.3402 0.034 Uiso 1 1 calc R . .
H22B H 0.8667 0.9923 0.4113 0.034 Uiso 1 1 calc R . .
C23 C 0.78100(18) 1.08403(14) 0.38583(12) 0.0354(5) Uani 1 1 d . . .
H23A H 0.7490 1.0911 0.3394 0.042 Uiso 1 1 calc R . .
H23B H 0.7192 1.0758 0.4105 0.042 Uiso 1 1 calc R . .
C24 C 0.86345(19) 1.16833(14) 0.43772(13) 0.0444(6) Uani 1 1 d . . .
H24A H 0.8254 1.2200 0.4494 0.067 Uiso 1 1 calc R . .
H24B H 0.9241 1.1774 0.4131 0.067 Uiso 1 1 calc R . .
H24C H 0.8942 1.1621 0.4842 0.067 Uiso 1 1 calc R . .
C25 C 0.3107(2) 0.57581(17) -0.01331(16) 0.0567(7) Uani 1 1 d . . .
H25A H 0.3065 0.5304 0.0080 0.085 Uiso 1 1 calc R . .
H25B H 0.3891 0.6013 -0.0069 0.085 Uiso 1 1 calc R . .
H25C H 0.2756 0.5479 -0.0669 0.085 Uiso 1 1 calc R . .
C26 C 0.2503(2) 0.64969(16) 0.02669(14) 0.0472(6) Uani 1 1 d . . .
H26A H 0.2851 0.6768 0.0809 0.057 Uiso 1 1 calc R . .
H26B H 0.1716 0.6234 0.0210 0.057 Uiso 1 1 calc R . .
C27 C 0.25364(18) 0.72234(14) -0.00367(12) 0.0330(5) Uani 1 1 d . . .
H27A H 0.2143 0.6965 -0.0570 0.040 Uiso 1 1 calc R . .
H27B H 0.3321 0.7467 -0.0006 0.040 Uiso 1 1 calc R . .
C28 C 0.19828(17) 0.79715(13) 0.04133(11) 0.0276(5) Uani 1 1 d . . .
H28A H 0.2341 0.8181 0.0950 0.033 Uiso 1 1 calc R . .
H28B H 0.1190 0.7721 0.0353 0.033 Uiso 1 1 calc R . .
C30 C 0.13361(16) 0.84889(13) -0.05882(10) 0.0228(4) Uani 1 1 d . . .
H30A H 0.1632 0.7990 -0.0930 0.027 Uiso 1 1 calc R . .
H30B H 0.0561 0.8250 -0.0595 0.027 Uiso 1 1 calc R . .
C31 C 0.13041(17) 0.92050(14) -0.08975(11) 0.0282(5) Uani 1 1 d . . .
H31A H 0.2055 0.9390 -0.0967 0.034 Uiso 1 1 calc R . .
H31B H 0.1086 0.9738 -0.0538 0.034 Uiso 1 1 calc R . .
C32 C 0.04698(17) 0.88476(14) -0.16460(12) 0.0316(5) Uani 1 1 d . . .
H32A H 0.0653 0.8283 -0.1986 0.038 Uiso 1 1 calc R . .
H32B H -0.0287 0.8707 -0.1564 0.038 Uiso 1 1 calc R . .
C33 C 0.04646(18) 0.95093(15) -0.20214(12) 0.0372(5) Uani 1 1 d . . .
H33A H -0.0084 0.9248 -0.2499 0.056 Uiso 1 1 calc R . .
H33B H 0.1208 0.9641 -0.2115 0.056 Uiso 1 1 calc R . .
H33C H 0.0267 1.0065 -0.1693 0.056 Uiso 1 1 calc R . .
C34 C 0.59862(17) 1.00082(16) 0.17102(12) 0.0385(6) Uani 1 1 d . . .
H34A H 0.6709 1.0328 0.1717 0.058 Uiso 1 1 calc R . .
H34B H 0.6071 0.9419 0.1710 0.058 Uiso 1 1 calc R . .
H34C H 0.5717 1.0356 0.2156 0.058 Uiso 1 1 calc R . .
C35 C 0.51520(16) 0.98868(14) 0.10102(11) 0.0296(5) Uani 1 1 d . . .
H35A H 0.5076 1.0482 0.1007 0.036 Uiso 1 1 calc R . .
H35B H 0.5430 0.9544 0.0560 0.036 Uiso 1 1 calc R . .
C36 C 0.40233(16) 0.93943(15) 0.09791(11) 0.0310(5) Uani 1 1 d . . .
H36A H 0.3712 0.9768 0.1401 0.037 Uiso 1 1 calc R . .
H36B H 0.4114 0.8829 0.1039 0.037 Uiso 1 1 calc R . .
C37 C 0.32132(15) 0.91802(13) 0.02457(10) 0.0218(4) Uani 1 1 d . . .
H37A H 0.3203 0.9739 0.0161 0.026 Uiso 1 1 calc R . .
H37B H 0.3495 0.8756 -0.0167 0.026 Uiso 1 1 calc R . .
C38 C 0.5613(2) 0.6550(2) 0.49364(15) 0.0656(9) Uani 1 1 d . . .
H38A H 0.6335 0.6806 0.4884 0.098 Uiso 1 1 calc R . .
H38B H 0.5694 0.6031 0.5062 0.098 Uiso 1 1 calc R . .
H38C H 0.5355 0.7003 0.5336 0.098 Uiso 1 1 calc R . .
C39 C 0.47714(17) 0.62565(17) 0.42056(13) 0.0406(6) Uani 1 1 d . . .
H39A H 0.4705 0.6781 0.4076 0.049 Uiso 1 1 calc R . .
H39B H 0.5044 0.5809 0.3802 0.049 Uiso 1 1 calc R . .
C40 C 0.36413(17) 0.58557(17) 0.42429(12) 0.0383(6) Uani 1 1 d . . .
H40A H 0.3369 0.6299 0.4650 0.046 Uiso 1 1 calc R . .
H40B H 0.3700 0.5323 0.4362 0.046 Uiso 1 1 calc R . .
C41 C 0.28139(15) 0.55836(14) 0.35061(11) 0.0265(5) Uani 1 1 d . . .
H41A H 0.2835 0.6103 0.3362 0.032 Uiso 1 1 calc R . .
H41B H 0.3058 0.5098 0.3114 0.032 Uiso 1 1 calc R . .
C43 C 0.15144(18) 0.44863(14) 0.37621(11) 0.0323(5) Uani 1 1 d . . .
H43A H 0.1908 0.4709 0.4294 0.039 Uiso 1 1 calc R . .
H43B H 0.0716 0.4294 0.3738 0.039 Uiso 1 1 calc R . .
C44 C 0.19637(19) 0.36760(14) 0.33172(12) 0.0364(5) Uani 1 1 d . . .
H44A H 0.2777 0.3844 0.3368 0.044 Uiso 1 1 calc R . .
H44B H 0.1602 0.3457 0.2780 0.044 Uiso 1 1 calc R . .
C45 C 0.1742(2) 0.29337(16) 0.35955(13) 0.0455(6) Uani 1 1 d . . .
H45A H 0.2028 0.3180 0.4145 0.055 Uiso 1 1 calc R . .
H45B H 0.0926 0.2729 0.3496 0.055 Uiso 1 1 calc R . .
C46 C 0.2282(2) 0.21329(16) 0.32274(14) 0.0549(7) Uani 1 1 d . . .
H46A H 0.2112 0.1679 0.3427 0.082 Uiso 1 1 calc R . .
H46B H 0.3092 0.2327 0.3333 0.082 Uiso 1 1 calc R . .
H46C H 0.1989 0.1876 0.2684 0.082 Uiso 1 1 calc R . .
C47 C -0.0044(2) 0.59209(19) 0.12765(16) 0.0628(8) Uani 1 1 d . . .
H47A H -0.0565 0.5628 0.0788 0.094 Uiso 1 1 calc R . .
H47B H 0.0695 0.6110 0.1204 0.094 Uiso 1 1 calc R . .
H47C H -0.0312 0.6447 0.1593 0.094 Uiso 1 1 calc R . .
C48 C 0.0032(2) 0.52700(17) 0.16529(14) 0.0486(7) Uani 1 1 d . . .
H48A H -0.0723 0.5072 0.1710 0.058 Uiso 1 1 calc R . .
H48B H 0.0282 0.4734 0.1322 0.058 Uiso 1 1 calc R . .
C49 C 0.0805(2) 0.56449(15) 0.24037(13) 0.0455(6) Uani 1 1 d . . .
H49A H 0.0534 0.6159 0.2747 0.055 Uiso 1 1 calc R . .
H49B H 0.1555 0.5869 0.2355 0.055 Uiso 1 1 calc R . .
C50 C 0.08909(17) 0.49574(13) 0.27313(11) 0.0275(5) Uani 1 1 d . . .
H50A H 0.1180 0.4457 0.2386 0.033 Uiso 1 1 calc R . .
H50B H 0.0128 0.4714 0.2745 0.033 Uiso 1 1 calc R . .
C51 C 0.11944(18) 0.60147(15) 0.40611(12) 0.0384(6) Uani 1 1 d . . .
H51A H 0.0421 0.5806 0.4065 0.058 Uiso 1 1 calc R . .
H51B H 0.1226 0.6523 0.3911 0.058 Uiso 1 1 calc R . .
H51C H 0.1660 0.6203 0.4564 0.058 Uiso 1 1 calc R . .
N1 N 0.20287(13) 0.87803(11) 0.02040(9) 0.0219(4) Uani 1 1 d . . .
N2 N 0.78448(13) 0.82948(11) 0.28773(9) 0.0246(4) Uani 1 1 d . . .
N3 N 0.16183(13) 0.52641(11) 0.35133(9) 0.0266(4) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 B2 2.086(2) . ?
Ge1 B3 2.087(2) . ?
Ge1 B5 2.094(2) . ?
Ge1 B4 2.098(2) . ?
Ge1 B1 2.100(2) . ?
Ge1 Ge2 2.3289(3) . ?
Ge2 B24 2.085(2) . ?
Ge2 B8 2.092(2) . ?
Ge2 B6 2.093(2) . ?
Ge2 B7 2.093(2) . ?
Ge2 B9 2.098(2) . ?
Ge3 B26 2.091(2) . ?
Ge3 B25 2.094(2) . ?
Ge3 B10 2.094(2) . ?
Ge3 B33 2.100(2) . ?
Ge3 B11 2.103(2) . ?
Ge3 Ge3 2.3398(4) 2_676 ?
B1 B12 1.758(3) . ?
B1 B17 1.759(3) . ?
B1 B5 1.886(3) . ?
B1 B2 1.890(3) . ?
B1 H1 1.1200 . ?
B2 B13 1.760(3) . ?
B2 B12 1.765(3) . ?
B2 B3 1.890(3) . ?
B2 H2 1.1200 . ?
B3 B14 1.763(3) . ?
B3 B13 1.774(3) . ?
B3 B4 1.891(3) . ?
B3 H3 1.1200 . ?
B4 B14 1.766(3) . ?
B4 B15 1.767(3) . ?
B4 B5 1.896(3) . ?
B4 H4 1.1200 . ?
B5 B15 1.765(3) . ?
B5 B17 1.768(3) . ?
B5 H5 1.1200 . ?
B6 B21 1.761(3) . ?
B6 B20 1.762(3) . ?
B6 B24 1.893(3) . ?
B6 B7 1.899(3) . ?
B6 H6 1.1200 . ?
B7 B21 1.758(3) . ?
B7 B22 1.762(3) . ?
B7 B8 1.906(3) . ?
B7 H7 1.1200 . ?
B8 B22 1.764(3) . ?
B8 B23 1.770(3) . ?
B8 B9 1.895(3) . ?
B8 H8 1.1200 . ?
B9 B23 1.763(3) . ?
B9 B18 1.784(3) . ?
B9 B24 1.894(3) . ?
B9 H9 1.1200 . ?
B10 B27 1.769(3) . ?
B10 B32 1.770(3) . ?
B10 B26 1.893(3) . ?
B10 B25 1.903(3) . ?
B10 H10 1.1200 . ?
B11 B31 1.776(3) . ?
B11 B29 1.778(3) . ?
B11 B25 1.891(3) . ?
B11 B33 1.897(3) . ?
B11 H11 1.1200 . ?
B12 B16 1.780(3) . ?
B12 B17 1.782(3) . ?
B12 B13 1.787(3) . ?
B12 H12 1.1200 . ?
B13 B14 1.780(3) . ?
B13 B16 1.786(3) . ?
B13 H13 1.1200 . ?
B14 B16 1.770(3) . ?
B14 B15 1.785(3) . ?
B14 H14 1.1200 . ?
B15 B16 1.768(3) . ?
B15 B17 1.777(3) . ?
B15 H15 1.1200 . ?
B16 B17 1.772(3) . ?
B16 H16 1.1200 . ?
B17 H17 1.1200 . ?
B18 B24 1.765(3) . ?
B18 B19 1.775(3) . ?
B18 B20 1.782(3) . ?
B18 B23 1.786(3) . ?
B18 H18 1.1200 . ?
B19 B21 1.782(4) . ?
B19 B23 1.782(4) . ?
B19 B22 1.783(3) . ?
B19 B20 1.783(3) . ?
B19 H19 1.1200 . ?
B20 B24 1.766(3) . ?
B20 B21 1.788(3) . ?
B20 H20 1.1200 . ?
B21 B22 1.787(3) . ?
B21 H21 1.1200 . ?
B22 B23 1.790(4) . ?
B22 H22 1.1200 . ?
B23 H23 1.1200 . ?
B24 H24 1.1200 . ?
B25 B31 1.757(3) . ?
B25 B32 1.770(3) . ?
B25 H25 1.1200 . ?
B26 B28 1.770(3) . ?
B26 B27 1.776(3) . ?
B26 B33 1.896(3) . ?
B26 H26 1.1200 . ?
B27 B30 1.784(3) . ?
B27 B32 1.785(3) . ?
B27 B28 1.791(3) . ?
B27 H27 1.1200 . ?
B28 B33 1.764(3) . ?
B28 B30 1.780(3) . ?
B28 B29 1.785(3) . ?
B28 H28 1.1200 . ?
B29 B33 1.762(3) . ?
B29 B30 1.780(3) . ?
B29 B31 1.790(3) . ?
B29 H29 1.1200 . ?
B30 B32 1.780(3) . ?
B30 B31 1.785(3) . ?
B30 H30 1.1200 . ?
B31 B32 1.782(3) . ?
B31 H31 1.1200 . ?
B32 H32 1.1200 . ?
B33 H33 1.1200 . ?
C1 N1 1.503(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C12 1.521(3) . ?
C2 C14 1.528(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 C15 1.514(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 N2 1.520(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 N2 1.512(2) . ?
C16 C17 1.519(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.525(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.520(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 N2 1.508(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 N2 1.517(2) . ?
C21 C22 1.517(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.530(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.515(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.515(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.516(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.517(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 N1 1.523(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C30 C31 1.510(3) . ?
C30 N1 1.525(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.524(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.522(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.518(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.512(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.516(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 N1 1.512(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.512(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.500(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.516(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 N3 1.515(2) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C43 C44 1.506(3) . ?
C43 N3 1.525(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.524(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.519(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.510(3) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.491(3) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.496(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 N3 1.522(2) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 N3 1.504(2) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 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
B2 Ge1 B3 53.87(9) . . ?
B2 Ge1 B5 93.77(9) . . ?
B3 Ge1 B5 94.09(9) . . ?
B2 Ge1 B4 93.88(9) . . ?
B3 Ge1 B4 53.72(9) . . ?
B5 Ge1 B4 53.79(9) . . ?
B2 Ge1 B1 53.68(9) . . ?
B3 Ge1 B1 94.05(9) . . ?
B5 Ge1 B1 53.44(9) . . ?
B4 Ge1 B1 93.75(9) . . ?
B2 Ge1 Ge2 129.34(6) . . ?
B3 Ge1 Ge2 133.57(6) . . ?
B5 Ge1 Ge2 127.45(7) . . ?
B4 Ge1 Ge2 132.55(7) . . ?
B1 Ge1 Ge2 125.68(7) . . ?
B24 Ge2 B8 94.12(9) . . ?
B24 Ge2 B6 53.88(9) . . ?
B8 Ge2 B6 94.56(10) . . ?
B24 Ge2 B7 94.25(9) . . ?
B8 Ge2 B7 54.18(10) . . ?
B6 Ge2 B7 53.96(9) . . ?
B24 Ge2 B9 53.84(9) . . ?
B8 Ge2 B9 53.77(9) . . ?
B6 Ge2 B9 94.48(9) . . ?
B7 Ge2 B9 94.50(10) . . ?
B24 Ge2 Ge1 126.01(7) . . ?
B8 Ge2 Ge1 131.04(7) . . ?
B6 Ge2 Ge1 130.29(7) . . ?
B7 Ge2 Ge1 133.73(7) . . ?
B9 Ge2 Ge1 126.18(7) . . ?
B26 Ge3 B25 94.12(9) . . ?
B26 Ge3 B10 53.79(9) . . ?
B25 Ge3 B10 54.04(9) . . ?
B26 Ge3 B33 53.79(9) . . ?
B25 Ge3 B33 93.54(9) . . ?
B10 Ge3 B33 93.93(9) . . ?
B26 Ge3 B11 94.31(9) . . ?
B25 Ge3 B11 53.56(9) . . ?
B10 Ge3 B11 94.34(9) . . ?
B33 Ge3 B11 53.66(9) . . ?
B26 Ge3 Ge3 129.87(7) . 2_676 ?
B25 Ge3 Ge3 128.63(7) . 2_676 ?
B10 Ge3 Ge3 128.09(7) . 2_676 ?
B33 Ge3 Ge3 131.64(7) . 2_676 ?
B11 Ge3 Ge3 130.26(7) . 2_676 ?
B12 B1 B17 60.87(13) . . ?
B12 B1 B5 106.79(16) . . ?
B17 B1 B5 57.90(12) . . ?
B12 B1 B2 57.74(12) . . ?
B17 B1 B2 106.46(16) . . ?
B5 B1 B2 107.82(15) . . ?
B12 B1 Ge1 111.62(14) . . ?
B17 B1 Ge1 111.79(14) . . ?
B5 B1 Ge1 63.12(10) . . ?
B2 B1 Ge1 62.77(10) . . ?
B12 B1 H1 121.8 . . ?
B17 B1 H1 121.8 . . ?
B5 B1 H1 122.5 . . ?
B2 B1 H1 122.8 . . ?
Ge1 B1 H1 116.9 . . ?
B13 B2 B12 60.93(13) . . ?
B13 B2 B1 106.55(15) . . ?
B12 B2 B1 57.38(12) . . ?
B13 B2 B3 58.02(12) . . ?
B12 B2 B3 106.88(16) . . ?
B1 B2 B3 108.28(15) . . ?
B13 B2 Ge1 112.13(14) . . ?
B12 B2 Ge1 111.98(14) . . ?
B1 B2 Ge1 63.55(10) . . ?
B3 B2 Ge1 63.11(10) . . ?
B13 B2 H2 121.7 . . ?
B12 B2 H2 121.9 . . ?
B1 B2 H2 122.6 . . ?
B3 B2 H2 122.4 . . ?
Ge1 B2 H2 116.5 . . ?
B14 B3 B13 60.41(13) . . ?
B14 B3 B2 105.67(16) . . ?
B13 B3 B2 57.30(12) . . ?
B14 B3 B4 57.68(13) . . ?
B13 B3 B4 106.36(16) . . ?
B2 B3 B4 107.88(15) . . ?
B14 B3 Ge1 111.65(14) . . ?
B13 B3 Ge1 111.46(14) . . ?
B2 B3 Ge1 63.02(10) . . ?
B4 B3 Ge1 63.42(10) . . ?
B14 B3 H3 122.3 . . ?
B13 B3 H3 122.2 . . ?
B2 B3 H3 123.0 . . ?
B4 B3 H3 122.4 . . ?
Ge1 B3 H3 116.7 . . ?
B14 B4 B15 60.68(14) . . ?
B14 B4 B3 57.54(13) . . ?
B15 B4 B3 106.36(16) . . ?
B14 B4 B5 106.07(16) . . ?
B15 B4 B5 57.48(13) . . ?
B3 B4 B5 107.82(15) . . ?
B14 B4 Ge1 111.07(14) . . ?
B15 B4 Ge1 111.28(14) . . ?
B3 B4 Ge1 62.86(10) . . ?
B5 B4 Ge1 63.01(10) . . ?
B14 B4 H4 122.3 . . ?
B15 B4 H4 122.1 . . ?
B3 B4 H4 122.7 . . ?
B5 B4 H4 122.8 . . ?
Ge1 B4 H4 117.1 . . ?
B15 B5 B17 60.40(13) . . ?
B15 B5 B1 106.00(16) . . ?
B17 B5 B1 57.46(12) . . ?
B15 B5 B4 57.59(13) . . ?
B17 B5 B4 106.28(16) . . ?
B1 B5 B4 108.20(15) . . ?
B15 B5 Ge1 111.52(14) . . ?
B17 B5 Ge1 111.71(14) . . ?
B1 B5 Ge1 63.44(10) . . ?
B4 B5 Ge1 63.20(10) . . ?
B15 B5 H5 122.4 . . ?
B17 B5 H5 122.2 . . ?
B1 B5 H5 122.6 . . ?
B4 B5 H5 122.5 . . ?
Ge1 B5 H5 116.6 . . ?
B21 B6 B20 60.99(13) . . ?
B21 B6 B24 106.28(17) . . ?
B20 B6 B24 57.65(13) . . ?
B21 B6 B7 57.27(12) . . ?
B20 B6 B7 106.44(16) . . ?
B24 B6 B7 107.71(15) . . ?
B21 B6 Ge2 111.13(14) . . ?
B20 B6 Ge2 111.47(14) . . ?
B24 B6 Ge2 62.85(10) . . ?
B7 B6 Ge2 63.03(10) . . ?
B21 B6 H6 122.2 . . ?
B20 B6 H6 121.8 . . ?
B24 B6 H6 122.8 . . ?
B7 B6 H6 122.8 . . ?
Ge2 B6 H6 117.1 . . ?
B21 B7 B22 61.03(14) . . ?
B21 B7 B6 57.41(13) . . ?
B22 B7 B6 106.30(16) . . ?
B21 B7 B8 106.38(17) . . ?
B22 B7 B8 57.34(13) . . ?
B6 B7 B8 107.80(16) . . ?
B21 B7 Ge2 111.22(14) . . ?
B22 B7 Ge2 111.03(15) . . ?
B6 B7 Ge2 63.01(10) . . ?
B8 B7 Ge2 62.87(10) . . ?
B21 B7 H7 122.0 . . ?
B22 B7 H7 122.2 . . ?
B6 B7 H7 122.7 . . ?
B8 B7 H7 122.8 . . ?
Ge2 B7 H7 117.2 . . ?
B22 B8 B23 60.86(14) . . ?
B22 B8 B9 106.40(16) . . ?
B23 B8 B9 57.37(13) . . ?
B22 B8 B7 57.22(14) . . ?
B23 B8 B7 106.12(17) . . ?
B9 B8 B7 108.17(15) . . ?
B22 B8 Ge2 111.01(15) . . ?
B23 B8 Ge2 111.19(14) . . ?
B9 B8 Ge2 63.30(10) . . ?
B7 B8 Ge2 62.96(10) . . ?
B22 B8 H8 122.3 . . ?
B23 B8 H8 122.2 . . ?
B9 B8 H8 122.4 . . ?
B7 B8 H8 122.8 . . ?
Ge2 B8 H8 117.1 . . ?
B23 B9 B18 60.47(14) . . ?
B23 B9 B24 105.86(16) . . ?
B18 B9 B24 57.27(13) . . ?
B23 B9 B8 57.77(13) . . ?
B18 B9 B8 106.16(17) . . ?
B24 B9 B8 107.61(16) . . ?
B23 B9 Ge2 111.21(15) . . ?
B18 B9 Ge2 110.80(14) . . ?
B24 B9 Ge2 62.72(10) . . ?
B8 B9 Ge2 62.93(10) . . ?
B23 B9 H9 122.2 . . ?
B18 B9 H9 122.4 . . ?
B24 B9 H9 123.0 . . ?
B8 B9 H9 122.6 . . ?
Ge2 B9 H9 117.3 . . ?
B27 B10 B32 60.59(13) . . ?
B27 B10 B26 57.90(12) . . ?
B32 B10 B26 106.31(16) . . ?
B27 B10 B25 106.19(16) . . ?
B32 B10 B25 57.48(12) . . ?
B26 B10 B25 107.63(15) . . ?
B27 B10 Ge3 111.80(14) . . ?
B32 B10 Ge3 111.45(14) . . ?
B26 B10 Ge3 63.02(10) . . ?
B25 B10 Ge3 62.97(10) . . ?
B27 B10 H10 121.9 . . ?
B32 B10 H10 122.2 . . ?
B26 B10 H10 122.7 . . ?
B25 B10 H10 122.9 . . ?
Ge3 B10 H10 116.8 . . ?
B31 B11 B29 60.49(13) . . ?
B31 B11 B25 57.17(12) . . ?
B29 B11 B25 105.72(16) . . ?
B31 B11 B33 105.71(16) . . ?
B29 B11 B33 57.20(12) . . ?
B25 B11 B33 107.56(15) . . ?
B31 B11 Ge3 110.93(14) . . ?
B29 B11 Ge3 111.03(14) . . ?
B25 B11 Ge3 62.98(10) . . ?
B33 B11 Ge3 63.09(10) . . ?
B31 B11 H11 122.5 . . ?
B29 B11 H11 122.5 . . ?
B25 B11 H11 123.0 . . ?
B33 B11 H11 122.9 . . ?
Ge3 B11 H11 117.1 . . ?
B1 B12 B2 64.88(13) . . ?
B1 B12 B16 109.03(16) . . ?
B2 B12 B16 108.98(16) . . ?
B1 B12 B17 59.60(13) . . ?
B2 B12 B17 111.07(16) . . ?
B16 B12 B17 59.67(13) . . ?
B1 B12 B13 111.24(16) . . ?
B2 B12 B13 59.38(13) . . ?
B16 B12 B13 60.08(13) . . ?
B17 B12 B13 108.12(16) . . ?
B1 B12 H12 119.1 . . ?
B2 B12 H12 119.3 . . ?
B16 B12 H12 122.0 . . ?
B17 B12 H12 121.7 . . ?
B13 B12 H12 121.5 . . ?
B2 B13 B3 64.68(13) . . ?
B2 B13 B14 110.75(17) . . ?
B3 B13 B14 59.50(13) . . ?
B2 B13 B16 108.97(16) . . ?
B3 B13 B16 108.89(16) . . ?
B14 B13 B16 59.55(13) . . ?
B2 B13 B12 59.69(13) . . ?
B3 B13 B12 111.13(16) . . ?
B14 B13 B12 107.64(16) . . ?
B16 B13 B12 59.76(13) . . ?
B2 B13 H13 119.3 . . ?
B3 B13 H13 119.2 . . ?
B14 B13 H13 122.0 . . ?
B16 B13 H13 122.1 . . ?
B12 B13 H13 121.7 . . ?
B3 B14 B4 64.79(14) . . ?
B3 B14 B16 110.06(17) . . ?
B4 B14 B16 109.48(17) . . ?
B3 B14 B13 60.09(13) . . ?
B4 B14 B13 111.71(17) . . ?
B16 B14 B13 60.39(13) . . ?
B3 B14 B15 111.30(17) . . ?
B4 B14 B15 59.69(14) . . ?
B16 B14 B15 59.63(13) . . ?
B13 B14 B15 108.26(17) . . ?
B3 B14 H14 118.8 . . ?
B4 B14 H14 119.0 . . ?
B16 B14 H14 121.5 . . ?
B13 B14 H14 121.1 . . ?
B15 B14 H14 121.8 . . ?
B5 B15 B4 64.93(14) . . ?
B5 B15 B16 109.55(17) . . ?
B4 B15 B16 109.54(17) . . ?
B5 B15 B17 59.87(13) . . ?
B4 B15 B17 111.65(17) . . ?
B16 B15 B17 59.97(13) . . ?
B5 B15 B14 111.07(17) . . ?
B4 B15 B14 59.62(14) . . ?
B16 B15 B14 59.78(13) . . ?
B17 B15 B14 107.93(16) . . ?
B5 B15 H15 119.0 . . ?
B4 B15 H15 118.8 . . ?
B16 B15 H15 121.7 . . ?
B17 B15 H15 121.4 . . ?
B14 B15 H15 121.9 . . ?
B15 B16 B14 60.59(14) . . ?
B15 B16 B17 60.28(13) . . ?
B14 B16 B17 108.82(17) . . ?
B15 B16 B12 108.56(17) . . ?
B14 B16 B12 108.37(16) . . ?
B17 B16 B12 60.22(13) . . ?
B15 B16 B13 108.76(16) . . ?
B14 B16 B13 60.06(13) . . ?
B17 B16 B13 108.64(16) . . ?
B12 B16 B13 60.17(13) . . ?
B15 B16 H16 121.2 . . ?
B14 B16 H16 121.3 . . ?
B17 B16 H16 121.3 . . ?
B12 B16 H16 121.5 . . ?
B13 B16 H16 121.4 . . ?
B1 B17 B5 64.64(13) . . ?
B1 B17 B16 109.34(16) . . ?
B5 B17 B16 109.25(16) . . ?
B1 B17 B15 111.13(16) . . ?
B5 B17 B15 59.73(13) . . ?
B16 B17 B15 59.75(14) . . ?
B1 B17 B12 59.54(13) . . ?
B5 B17 B12 111.05(16) . . ?
B16 B17 B12 60.11(13) . . ?
B15 B17 B12 108.05(16) . . ?
B1 B17 H17 119.2 . . ?
B5 B17 H17 119.2 . . ?
B16 B17 H17 121.7 . . ?
B15 B17 H17 121.6 . . ?
B12 B17 H17 121.6 . . ?
B24 B18 B19 109.29(18) . . ?
B24 B18 B20 59.71(13) . . ?
B19 B18 B20 60.16(14) . . ?
B24 B18 B9 64.51(14) . . ?
B19 B18 B9 109.15(17) . . ?
B20 B18 B9 111.24(17) . . ?
B24 B18 B23 110.54(17) . . ?
B19 B18 B23 60.06(14) . . ?
B20 B18 B23 108.27(17) . . ?
B9 B18 B23 59.18(13) . . ?
B24 B18 H18 119.4 . . ?
B19 B18 H18 121.6 . . ?
B20 B18 H18 121.3 . . ?
B9 B18 H18 119.4 . . ?
B23 B18 H18 121.8 . . ?
B18 B19 B21 108.49(17) . . ?
B18 B19 B23 60.26(14) . . ?
B21 B19 B23 108.50(17) . . ?
B18 B19 B22 108.61(18) . . ?
B21 B19 B22 60.17(14) . . ?
B23 B19 B22 60.28(14) . . ?
B18 B19 B20 60.10(13) . . ?
B21 B19 B20 60.19(14) . . ?
B23 B19 B20 108.39(17) . . ?
B22 B19 B20 108.42(17) . . ?
B18 B19 H19 121.4 . . ?
B21 B19 H19 121.4 . . ?
B23 B19 H19 121.4 . . ?
B22 B19 H19 121.4 . . ?
B20 B19 H19 121.5 . . ?
B6 B20 B24 64.90(14) . . ?
B6 B20 B18 111.62(17) . . ?
B24 B20 B18 59.67(13) . . ?
B6 B20 B19 109.33(17) . . ?
B24 B20 B19 108.92(17) . . ?
B18 B20 B19 59.74(14) . . ?
B6 B20 B21 59.48(13) . . ?
B24 B20 B21 110.76(17) . . ?
B18 B20 B21 107.95(17) . . ?
B19 B20 B21 59.88(14) . . ?
B6 B20 H20 118.9 . . ?
B24 B20 H20 119.3 . . ?
B18 B20 H20 121.5 . . ?
B19 B20 H20 122.0 . . ?
B21 B20 H20 121.9 . . ?
B7 B21 B6 65.33(14) . . ?
B7 B21 B19 109.60(18) . . ?
B6 B21 B19 109.40(17) . . ?
B7 B21 B22 59.58(13) . . ?
B6 B21 B22 111.38(17) . . ?
B19 B21 B22 59.93(14) . . ?
B7 B21 B20 111.64(17) . . ?
B6 B21 B20 59.53(13) . . ?
B19 B21 B20 59.93(14) . . ?
B22 B21 B20 108.02(18) . . ?
B7 B21 H21 118.7 . . ?
B6 B21 H21 118.9 . . ?
B19 B21 H21 121.7 . . ?
B22 B21 H21 121.7 . . ?
B20 B21 H21 121.6 . . ?
B7 B22 B8 65.44(14) . . ?
B7 B22 B19 109.42(17) . . ?
B8 B22 B19 109.58(18) . . ?
B7 B22 B21 59.39(14) . . ?
B8 B22 B21 111.46(17) . . ?
B19 B22 B21 59.90(14) . . ?
B7 B22 B23 111.70(17) . . ?
B8 B22 B23 59.75(14) . . ?
B19 B22 B23 59.85(14) . . ?
B21 B22 B23 107.94(17) . . ?
B7 B22 H22 118.8 . . ?
B8 B22 H22 118.7 . . ?
B19 B22 H22 121.8 . . ?
B21 B22 H22 121.8 . . ?
B23 B22 H22 121.6 . . ?
B9 B23 B8 64.86(14) . . ?
B9 B23 B19 109.80(17) . . ?
B8 B23 B19 109.30(18) . . ?
B9 B23 B18 60.35(13) . . ?
B8 B23 B18 111.61(17) . . ?
B19 B23 B18 59.68(14) . . ?
B9 B23 B22 111.17(17) . . ?
B8 B23 B22 59.39(14) . . ?
B19 B23 B22 59.87(14) . . ?
B18 B23 B22 107.81(17) . . ?
B9 B23 H23 118.7 . . ?
B8 B23 H23 119.1 . . ?
B19 B23 H23 121.8 . . ?
B18 B23 H23 121.4 . . ?
B22 B23 H23 121.9 . . ?
B18 B24 B20 60.62(14) . . ?
B18 B24 B6 106.47(16) . . ?
B20 B24 B6 57.45(13) . . ?
B18 B24 B9 58.22(13) . . ?
B20 B24 B9 106.99(16) . . ?
B6 B24 B9 108.71(15) . . ?
B18 B24 Ge2 112.19(14) . . ?
B20 B24 Ge2 111.66(14) . . ?
B6 B24 Ge2 63.27(10) . . ?
B9 B24 Ge2 63.44(10) . . ?
B18 B24 H24 121.8 . . ?
B20 B24 H24 122.1 . . ?
B6 B24 H24 122.5 . . ?
B9 B24 H24 121.9 . . ?
Ge2 B24 H24 116.6 . . ?
B31 B25 B32 60.69(13) . . ?
B31 B25 B11 58.12(13) . . ?
B32 B25 B11 106.88(16) . . ?
B31 B25 B10 106.48(16) . . ?
B32 B25 B10 57.49(12) . . ?
B11 B25 B10 108.46(15) . . ?
B31 B25 Ge3 112.11(14) . . ?
B32 B25 Ge3 111.47(14) . . ?
B11 B25 Ge3 63.46(10) . . ?
B10 B25 Ge3 62.99(9) . . ?
B31 B25 H25 121.8 . . ?
B32 B25 H25 122.1 . . ?
B11 B25 H25 122.0 . . ?
B10 B25 H25 122.7 . . ?
Ge3 B25 H25 116.7 . . ?
B28 B26 B27 60.66(14) . . ?
B28 B26 B10 106.26(16) . . ?
B27 B26 B10 57.54(12) . . ?
B28 B26 B33 57.40(13) . . ?
B27 B26 B33 106.19(16) . . ?
B10 B26 B33 108.01(15) . . ?
B28 B26 Ge3 111.65(14) . . ?
B27 B26 Ge3 111.64(14) . . ?
B10 B26 Ge3 63.19(10) . . ?
B33 B26 Ge3 63.34(10) . . ?
B28 B26 H26 122.2 . . ?
B27 B26 H26 122.1 . . ?
B10 B26 H26 122.7 . . ?
B33 B26 H26 122.7 . . ?
Ge3 B26 H26 116.6 . . ?
B10 B27 B26 64.57(13) . . ?
B10 B27 B30 109.34(17) . . ?
B26 B27 B30 109.08(17) . . ?
B10 B27 B32 59.74(13) . . ?
B26 B27 B32 110.87(16) . . ?
B30 B27 B32 59.81(13) . . ?
B10 B27 B28 110.90(17) . . ?
B26 B27 B28 59.52(13) . . ?
B30 B27 B28 59.73(14) . . ?
B32 B27 B28 107.62(17) . . ?
B10 B27 H27 119.1 . . ?
B26 B27 H27 119.3 . . ?
B30 B27 H27 121.8 . . ?
B32 B27 H27 121.8 . . ?
B28 B27 H27 121.9 . . ?
B33 B28 B26 64.88(14) . . ?
B33 B28 B30 109.32(18) . . ?
B26 B28 B30 109.51(17) . . ?
B33 B28 B29 59.54(13) . . ?
B26 B28 B29 111.26(17) . . ?
B30 B28 B29 59.91(14) . . ?
B33 B28 B27 111.41(17) . . ?
B26 B28 B27 59.83(13) . . ?
B30 B28 B27 59.95(14) . . ?
B29 B28 B27 108.13(17) . . ?
B33 B28 H28 119.1 . . ?
B26 B28 H28 118.9 . . ?
B30 B28 H28 121.7 . . ?
B29 B28 H28 121.7 . . ?
B27 B28 H28 121.5 . . ?
B33 B29 B11 64.80(13) . . ?
B33 B29 B30 109.41(17) . . ?
B11 B29 B30 109.70(16) . . ?
B33 B29 B28 59.65(13) . . ?
B11 B29 B28 111.38(17) . . ?
B30 B29 B28 59.92(14) . . ?
B33 B29 B31 111.05(17) . . ?
B11 B29 B31 59.70(13) . . ?
B30 B29 B31 60.00(13) . . ?
B28 B29 B31 107.97(17) . . ?
B33 B29 H29 119.2 . . ?
B11 B29 H29 118.9 . . ?
B30 B29 H29 121.6 . . ?
B28 B29 H29 121.6 . . ?
B31 B29 H29 121.7 . . ?
B32 B30 B29 108.37(17) . . ?
B32 B30 B28 108.34(17) . . ?
B29 B30 B28 60.17(14) . . ?
B32 B30 B27 60.13(13) . . ?
B29 B30 B27 108.63(17) . . ?
B28 B30 B27 60.32(14) . . ?
B32 B30 B31 59.99(13) . . ?
B29 B30 B31 60.28(14) . . ?
B28 B30 B31 108.39(17) . . ?
B27 B30 B31 108.37(17) . . ?
B32 B30 H30 121.6 . . ?
B29 B30 H30 121.4 . . ?
B28 B30 H30 121.5 . . ?
B27 B30 H30 121.4 . . ?
B31 B30 H30 121.5 . . ?
B25 B31 B11 64.71(13) . . ?
B25 B31 B32 60.00(13) . . ?
B11 B31 B32 111.52(17) . . ?
B25 B31 B30 109.57(17) . . ?
B11 B31 B30 109.56(17) . . ?
B32 B31 B30 59.85(14) . . ?
B25 B31 B29 111.10(16) . . ?
B11 B31 B29 59.81(13) . . ?
B32 B31 B29 107.81(17) . . ?
B30 B31 B29 59.72(13) . . ?
B25 B31 H31 119.0 . . ?
B11 B31 H31 118.9 . . ?
B32 B31 H31 121.5 . . ?
B30 B31 H31 121.7 . . ?
B29 B31 H31 121.8 . . ?
B25 B32 B10 65.03(13) . . ?
B25 B32 B30 109.26(17) . . ?
B10 B32 B30 109.50(16) . . ?
B25 B32 B31 59.31(13) . . ?
B10 B32 B31 111.35(16) . . ?
B30 B32 B31 60.16(14) . . ?
B25 B32 B27 111.41(16) . . ?
B10 B32 B27 59.67(13) . . ?
B30 B32 B27 60.07(13) . . ?
B31 B32 B27 108.46(17) . . ?
B25 B32 H32 119.2 . . ?
B10 B32 H32 118.9 . . ?
B30 B32 H32 121.7 . . ?
B31 B32 H32 121.5 . . ?
B27 B32 H32 121.4 . . ?
B29 B33 B28 60.81(14) . . ?
B29 B33 B26 106.62(16) . . ?
B28 B33 B26 57.72(13) . . ?
B29 B33 B11 58.00(13) . . ?
B28 B33 B11 106.93(16) . . ?
B26 B33 B11 108.34(15) . . ?
B29 B33 Ge3 111.82(14) . . ?
B28 B33 Ge3 111.51(15) . . ?
B26 B33 Ge3 62.87(10) . . ?
B11 B33 Ge3 63.25(10) . . ?
B29 B33 H33 121.8 . . ?
B28 B33 H33 121.9 . . ?
B26 B33 H33 122.6 . . ?
B11 B33 H33 122.2 . . ?
Ge3 B33 H33 116.9 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C12 C2 C14 114.65(18) . . ?
C12 C2 H2A 108.6 . . ?
C14 C2 H2A 108.6 . . ?
C12 C2 H2B 108.6 . . ?
C14 C2 H2B 108.6 . . ?
H2A C2 H2B 107.6 . . ?
C2 C12 H12A 109.5 . . ?
C2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C14 C2 110.18(17) . . ?
C15 C14 H14A 109.6 . . ?
C2 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
C2 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C14 C15 N2 116.90(16) . . ?
C14 C15 H15A 108.1 . . ?
N2 C15 H15A 108.1 . . ?
C14 C15 H15B 108.1 . . ?
N2 C15 H15B 108.1 . . ?
H15A C15 H15B 107.3 . . ?
N2 C16 C17 115.40(16) . . ?
N2 C16 H16A 108.4 . . ?
C17 C16 H16A 108.4 . . ?
N2 C16 H16B 108.4 . . ?
C17 C16 H16B 108.4 . . ?
H16A C16 H16B 107.5 . . ?
C16 C17 C18 110.46(16) . . ?
C16 C17 H17A 109.6 . . ?
C18 C17 H17A 109.6 . . ?
C16 C17 H17B 109.6 . . ?
C18 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
C19 C18 C17 113.01(17) . . ?
C19 C18 H18A 109.0 . . ?
C17 C18 H18A 109.0 . . ?
C19 C18 H18B 109.0 . . ?
C17 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 H20A 109.5 . . ?
N2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 C22 116.78(16) . . ?
N2 C21 H21A 108.1 . . ?
C22 C21 H21A 108.1 . . ?
N2 C21 H21B 108.1 . . ?
C22 C21 H21B 108.1 . . ?
H21A C21 H21B 107.3 . . ?
C21 C22 C23 108.48(16) . . ?
C21 C22 H22A 110.0 . . ?
C23 C22 H22A 110.0 . . ?
C21 C22 H22B 110.0 . . ?
C23 C22 H22B 110.0 . . ?
H22A C22 H22B 108.4 . . ?
C24 C23 C22 112.00(18) . . ?
C24 C23 H23A 109.2 . . ?
C22 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
C22 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C25 C26 C27 112.2(2) . . ?
C25 C26 H26A 109.2 . . ?
C27 C26 H26A 109.2 . . ?
C25 C26 H26B 109.2 . . ?
C27 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C26 C27 C28 109.98(18) . . ?
C26 C27 H27A 109.7 . . ?
C28 C27 H27A 109.7 . . ?
C26 C27 H27B 109.7 . . ?
C28 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
C27 C28 N1 115.63(16) . . ?
C27 C28 H28A 108.4 . . ?
N1 C28 H28A 108.4 . . ?
C27 C28 H28B 108.4 . . ?
N1 C28 H28B 108.4 . . ?
H28A C28 H28B 107.4 . . ?
C31 C30 N1 116.17(16) . . ?
C31 C30 H30A 108.2 . . ?
N1 C30 H30A 108.2 . . ?
C31 C30 H30B 108.2 . . ?
N1 C30 H30B 108.2 . . ?
H30A C30 H30B 107.4 . . ?
C30 C31 C32 110.00(17) . . ?
C30 C31 H31A 109.7 . . ?
C32 C31 H31A 109.7 . . ?
C30 C31 H31B 109.7 . . ?
C32 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
C33 C32 C31 112.77(18) . . ?
C33 C32 H32A 109.0 . . ?
C31 C32 H32A 109.0 . . ?
C33 C32 H32B 109.0 . . ?
C31 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C34 111.12(17) . . ?
C36 C35 H35A 109.4 . . ?
C34 C35 H35A 109.4 . . ?
C36 C35 H35B 109.4 . . ?
C34 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C35 C36 C37 111.87(17) . . ?
C35 C36 H36A 109.2 . . ?
C37 C36 H36A 109.2 . . ?
C35 C36 H36B 109.2 . . ?
C37 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
N1 C37 C36 115.15(15) . . ?
N1 C37 H37A 108.5 . . ?
C36 C37 H37A 108.5 . . ?
N1 C37 H37B 108.5 . . ?
C36 C37 H37B 108.5 . . ?
H37A C37 H37B 107.5 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C38 112.5(2) . . ?
C40 C39 H39A 109.1 . . ?
C38 C39 H39A 109.1 . . ?
C40 C39 H39B 109.1 . . ?
C38 C39 H39B 109.1 . . ?
H39A C39 H39B 107.8 . . ?
C39 C40 C41 111.14(18) . . ?
C39 C40 H40A 109.4 . . ?
C41 C40 H40A 109.4 . . ?
C39 C40 H40B 109.4 . . ?
C41 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
N3 C41 C40 115.11(16) . . ?
N3 C41 H41A 108.5 . . ?
C40 C41 H41A 108.5 . . ?
N3 C41 H41B 108.5 . . ?
C40 C41 H41B 108.5 . . ?
H41A C41 H41B 107.5 . . ?
C44 C43 N3 116.00(16) . . ?
C44 C43 H43A 108.3 . . ?
N3 C43 H43A 108.3 . . ?
C44 C43 H43B 108.3 . . ?
N3 C43 H43B 108.3 . . ?
H43A C43 H43B 107.4 . . ?
C43 C44 C45 110.33(19) . . ?
C43 C44 H44A 109.6 . . ?
C45 C44 H44A 109.6 . . ?
C43 C44 H44B 109.6 . . ?
C45 C44 H44B 109.6 . . ?
H44A C44 H44B 108.1 . . ?
C46 C45 C44 113.1(2) . . ?
C46 C45 H45A 109.0 . . ?
C44 C45 H45A 109.0 . . ?
C46 C45 H45B 109.0 . . ?
C44 C45 H45B 109.0 . . ?
H45A C45 H45B 107.8 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 C47 114.2(2) . . ?
C49 C48 H48A 108.7 . . ?
C47 C48 H48A 108.7 . . ?
C49 C48 H48B 108.7 . . ?
C47 C48 H48B 108.7 . . ?
H48A C48 H48B 107.6 . . ?
C48 C49 C50 111.77(19) . . ?
C48 C49 H49A 109.3 . . ?
C50 C49 H49A 109.3 . . ?
C48 C49 H49B 109.3 . . ?
C50 C49 H49B 109.3 . . ?
H49A C49 H49B 107.9 . . ?
C49 C50 N3 117.12(17) . . ?
C49 C50 H50A 108.0 . . ?
N3 C50 H50A 108.0 . . ?
C49 C50 H50B 108.0 . . ?
N3 C50 H50B 108.0 . . ?
H50A C50 H50B 107.3 . . ?
N3 C51 H51A 109.5 . . ?
N3 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
N3 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C1 N1 C37 109.88(15) . . ?
C1 N1 C28 107.14(15) . . ?
C37 N1 C28 111.82(14) . . ?
C1 N1 C30 109.20(14) . . ?
C37 N1 C30 109.98(14) . . ?
C28 N1 C30 108.75(15) . . ?
C20 N2 C16 107.55(15) . . ?
C20 N2 C21 109.41(16) . . ?
C16 N2 C21 111.97(14) . . ?
C20 N2 C15 109.85(15) . . ?
C16 N2 C15 111.87(15) . . ?
C21 N2 C15 106.19(14) . . ?
C51 N3 C41 109.63(15) . . ?
C51 N3 C50 109.89(15) . . ?
C41 N3 C50 109.79(15) . . ?
C51 N3 C43 106.94(16) . . ?
C41 N3 C43 112.08(16) . . ?
C50 N3 C43 108.46(15) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.73
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.056
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1040058'
_audit_update_record             
;
2014-12-17 deposited with the CCDC.
2015-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'B22 Ge2 H22 S, 2(C13 H30 N)'
_chemical_formula_sum            'C26 H82 B22 Ge2 N2 S'
_chemical_formula_weight         837.99

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'
Ge Ge 0.1547 1.8001 '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                   10.3761(10)
_cell_length_b                   13.0634(10)
_cell_length_c                   18.8637(16)
_cell_angle_alpha                80.125(6)
_cell_angle_beta                 74.740(7)
_cell_angle_gamma                88.692(7)
_cell_volume                     2429.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    25080
_cell_measurement_theta_min      3.87
_cell_measurement_theta_max      59.22

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_F_000             884
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    1.303
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7216
_exptl_absorpt_correction_T_max  0.8802
_exptl_absorpt_process_details   'x-red, x-shape'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31489
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_av_R_equivalents  0.0806
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.035
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8907
_reflns_number_gt                7848
_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       x-Area
_computing_cell_refinement       x-Area
_computing_data_reduction        x-Area
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ortep for windows'
_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)+(0.0316P)²+1.1719P] 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         8907
_refine_ls_number_parameters     478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.0951
_refine_ls_wR_factor_gt          0.0906
_refine_ls_goodness_of_fit_ref   1.251
_refine_ls_restrained_S_all      1.251
_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
N2 N 0.2849(2) 0.84216(17) 0.45341(12) 0.0287(5) Uani 1 1 d . . . . .
N1 N 0.2726(2) 0.18252(17) 0.05465(12) 0.0267(5) Uani 1 1 d . . . . .
C132 C 0.0653(3) 0.2506(2) 0.14005(16) 0.0323(6) Uani 1 1 d . . . . .
H13A H 0.0961 0.3224 0.1238 0.039 Uiso 1 1 calc R U . . .
H13B H 0.0968 0.2224 0.1833 0.039 Uiso 1 1 calc R U . . .
C111 C 0.3185(3) 0.1211(2) 0.11956(14) 0.0286(6) Uani 1 1 d . . . . .
H11A H 0.2872 0.1556 0.1624 0.034 Uiso 1 1 calc R U . . .
H11B H 0.2756 0.0528 0.1323 0.034 Uiso 1 1 calc R U . . .
C211 C 0.4255(3) 0.8299(2) 0.40572(16) 0.0325(6) Uani 1 1 d . . . . .
H21A H 0.4638 0.8987 0.3838 0.039 Uiso 1 1 calc R U . . .
H21B H 0.4786 0.7975 0.4384 0.039 Uiso 1 1 calc R U . . .
C121 C 0.3394(3) 0.2892(2) 0.03210(15) 0.0299(6) Uani 1 1 d . . . . .
H12A H 0.4347 0.2812 0.0126 0.036 Uiso 1 1 calc R U . . .
H12B H 0.3266 0.3209 0.0763 0.036 Uiso 1 1 calc R U . . .
C241 C 0.2050(3) 0.9053(2) 0.40663(16) 0.0361(7) Uani 1 1 d . . . . .
H24A H 0.2481 0.9720 0.3858 0.054 Uiso 1 1 calc R U . . .
H24B H 0.1987 0.8699 0.3670 0.054 Uiso 1 1 calc R U . . .
H24C H 0.1169 0.9145 0.4371 0.054 Uiso 1 1 calc R U . . .
C133 C -0.0867(3) 0.2452(3) 0.16076(16) 0.0389(7) Uani 1 1 d . . . . .
H13C H -0.1168 0.1730 0.1757 0.047 Uiso 1 1 calc R U . . .
H13D H -0.1175 0.2743 0.1174 0.047 Uiso 1 1 calc R U . . .
C221 C 0.2126(3) 0.7380(2) 0.48481(15) 0.0302(6) Uani 1 1 d . . . . .
H22A H 0.1233 0.7502 0.5139 0.036 Uiso 1 1 calc R U . . .
H22B H 0.2034 0.7062 0.4435 0.036 Uiso 1 1 calc R U . . .
C113 C 0.4972(3) 0.0313(2) 0.17104(16) 0.0357(7) Uani 1 1 d . . . . .
H11C H 0.4459 0.0499 0.2178 0.043 Uiso 1 1 calc R U . . .
H11D H 0.4690 -0.0382 0.1691 0.043 Uiso 1 1 calc R U . . .
C131 C 0.1212(3) 0.1890(2) 0.07800(15) 0.0287(6) Uani 1 1 d . . . . .
H13E H 0.0914 0.2200 0.0347 0.034 Uiso 1 1 calc R U . . .
H13F H 0.0836 0.1189 0.0938 0.034 Uiso 1 1 calc R U . . .
C222 C 0.2787(3) 0.6616(2) 0.53319(18) 0.0428(7) Uani 1 1 d . . . . .
H22C H 0.3696 0.6507 0.5057 0.051 Uiso 1 1 calc R U . . .
H22D H 0.2820 0.6897 0.5771 0.051 Uiso 1 1 calc R U . . .
C141 C 0.3079(3) 0.1246(2) -0.00965(15) 0.0357(7) Uani 1 1 d . . . . .
H14A H 0.2650 0.0571 0.0052 0.054 Uiso 1 1 calc R U . . .
H14B H 0.2783 0.1625 -0.0506 0.054 Uiso 1 1 calc R U . . .
H14C H 0.4030 0.1171 -0.0248 0.054 Uiso 1 1 calc R U . . .
C231 C 0.3009(3) 0.8991(2) 0.51458(15) 0.0323(6) Uani 1 1 d . . . . .
H23A H 0.3594 0.8591 0.5408 0.039 Uiso 1 1 calc R U . . .
H23B H 0.3456 0.9654 0.4911 0.039 Uiso 1 1 calc R U . . .
C112 C 0.4684(3) 0.1072(2) 0.10642(15) 0.0338(6) Uani 1 1 d . . . . .
H11E H 0.5120 0.1737 0.1021 0.041 Uiso 1 1 calc R U . . .
H11F H 0.5038 0.0809 0.0602 0.041 Uiso 1 1 calc R U . . .
C122 C 0.2886(3) 0.3625(2) -0.02578(16) 0.0334(6) Uani 1 1 d . . . . .
H12C H 0.1957 0.3774 -0.0049 0.040 Uiso 1 1 calc R U . . .
H12D H 0.2940 0.3294 -0.0687 0.040 Uiso 1 1 calc R U . . .
C232 C 0.1747(3) 0.9191(2) 0.57140(16) 0.0373(7) Uani 1 1 d . . . . .
H23C H 0.1282 0.8537 0.5958 0.045 Uiso 1 1 calc R U . . .
H23D H 0.1161 0.9618 0.5467 0.045 Uiso 1 1 calc R U . . .
C123 C 0.3705(3) 0.4635(2) -0.05030(17) 0.0371(7) Uani 1 1 d . . . . .
H12E H 0.3695 0.4943 -0.0069 0.045 Uiso 1 1 calc R U . . .
H12F H 0.4625 0.4489 -0.0737 0.045 Uiso 1 1 calc R U . . .
C213 C 0.5879(3) 0.7571(3) 0.30674(17) 0.0395(7) Uani 1 1 d . . . . .
H21C H 0.6288 0.8259 0.2884 0.047 Uiso 1 1 calc R U . . .
H21D H 0.6309 0.7220 0.3437 0.047 Uiso 1 1 calc R U . . .
C212 C 0.4400(3) 0.7677(3) 0.34374(16) 0.0379(7) Uani 1 1 d . . . . .
H21E H 0.3958 0.8024 0.3072 0.045 Uiso 1 1 calc R U . . .
H21F H 0.3986 0.6994 0.3638 0.045 Uiso 1 1 calc R U . . .
C223 C 0.2021(3) 0.5596(2) 0.55654(19) 0.0421(7) Uani 1 1 d . . . . .
H22E H 0.2010 0.5316 0.5123 0.051 Uiso 1 1 calc R U . . .
H22F H 0.1103 0.5719 0.5820 0.051 Uiso 1 1 calc R U . . .
C114 C 0.6441(3) 0.0318(3) 0.1684(2) 0.0507(9) Uani 1 1 d . . . . .
H11G H 0.6587 -0.0167 0.2098 0.076 Uiso 1 1 calc R U . . .
H11H H 0.6949 0.0121 0.1226 0.076 Uiso 1 1 calc R U . . .
H11I H 0.6719 0.1002 0.1713 0.076 Uiso 1 1 calc R U . . .
C233 C 0.2088(4) 0.9744(3) 0.62930(18) 0.0476(8) Uani 1 1 d . . . . .
H23E H 0.2665 0.9308 0.6540 0.057 Uiso 1 1 calc R U . . .
H23F H 0.2580 1.0385 0.6041 0.057 Uiso 1 1 calc R U . . .
C124 C 0.3160(4) 0.5400(3) -0.10470(18) 0.0487(8) Uani 1 1 d . . . . .
H12G H 0.3697 0.6028 -0.1191 0.073 Uiso 1 1 calc R U . . .
H12H H 0.3184 0.5101 -0.1481 0.073 Uiso 1 1 calc R U . . .
H12I H 0.2255 0.5555 -0.0813 0.073 Uiso 1 1 calc R U . . .
C134 C -0.1474(3) 0.3044(3) 0.22422(18) 0.0529(9) Uani 1 1 d . . . . .
H13G H -0.2431 0.2994 0.2358 0.079 Uiso 1 1 calc R U . . .
H13H H -0.1183 0.2749 0.2675 0.079 Uiso 1 1 calc R U . . .
H13I H -0.1191 0.3761 0.2093 0.079 Uiso 1 1 calc R U . . .
C214 C 0.6115(3) 0.6976(3) 0.2431(2) 0.0585(10) Uani 1 1 d . . . . .
H21G H 0.7058 0.6931 0.2217 0.088 Uiso 1 1 calc R U . . .
H21H H 0.5729 0.6289 0.2611 0.088 Uiso 1 1 calc R U . . .
H21I H 0.5708 0.7328 0.2058 0.088 Uiso 1 1 calc R U . . .
C234 C 0.0861(4) 0.9996(3) 0.6875(2) 0.0575(9) Uani 1 1 d . . . . .
H23G H 0.1132 1.0342 0.7224 0.086 Uiso 1 1 calc R U . . .
H23H H 0.0296 1.0441 0.6636 0.086 Uiso 1 1 calc R U . . .
H23I H 0.0381 0.9364 0.7135 0.086 Uiso 1 1 calc R U . . .
C224 C 0.2594(4) 0.4803(3) 0.6071(2) 0.0614(10) Uani 1 1 d . . . . .
H22G H 0.2064 0.4173 0.6200 0.092 Uiso 1 1 calc R U . . .
H22H H 0.3495 0.4664 0.5820 0.092 Uiso 1 1 calc R U . . .
H22I H 0.2587 0.5067 0.6517 0.092 Uiso 1 1 calc R U . . .
Ge1 Ge 0.22244(3) 0.43379(2) 0.34698(2) 0.02796(9) Uani 1 1 d . . . . .
Ge2 Ge 0.13918(3) 0.64770(2) 0.23291(2) 0.02743(9) Uani 1 1 d . . . . .
S1 S 0.12334(8) 0.58237(6) 0.34965(4) 0.03583(17) Uani 1 1 d . . . . .
B208 B 0.0898(3) 0.8596(3) 0.13249(18) 0.0314(7) Uani 1 1 d . . . . .
H208 H 0.0597 0.9409 0.1322 0.038 Uiso 1 1 calc R U . . .
B106 B 0.3390(3) 0.2477(3) 0.44286(18) 0.0359(8) Uani 1 1 d . . . . .
H106 H 0.3615 0.2194 0.4966 0.043 Uiso 1 1 calc R U . . .
B107 B 0.2047(3) 0.1932(2) 0.41766(18) 0.0314(7) Uani 1 1 d . . . . .
H107 H 0.1406 0.1297 0.4553 0.038 Uiso 1 1 calc R U . . .
B210 B 0.2569(3) 0.7087(3) 0.05766(17) 0.0309(7) Uani 1 1 d . . . . .
H210 H 0.3351 0.6930 0.0089 0.037 Uiso 1 1 calc R U . . .
B209 B 0.2586(3) 0.8259(3) 0.09450(18) 0.0324(7) Uani 1 1 d . . . . .
H209 H 0.3376 0.8859 0.0694 0.039 Uiso 1 1 calc R U . . .
B206 B 0.0867(3) 0.6696(3) 0.07233(18) 0.0326(7) Uani 1 1 d . . . . .
H206 H 0.0547 0.6288 0.0333 0.039 Uiso 1 1 calc R U . . .
B110 B 0.3729(3) 0.1732(3) 0.36945(19) 0.0353(7) Uani 1 1 d . . . . .
H110 H 0.4178 0.0961 0.3757 0.042 Uiso 1 1 calc R U . . .
B103 B 0.1344(3) 0.2866(2) 0.36010(17) 0.0284(6) Uani 1 1 d . . . . .
H103 H 0.0283 0.2833 0.3605 0.034 Uiso 1 1 calc R U . . .
B105 B 0.4156(3) 0.3888(3) 0.29868(18) 0.0349(7) Uani 1 1 d . . . . .
H105 H 0.4851 0.4491 0.2610 0.042 Uiso 1 1 calc R U . . .
B104 B 0.2716(3) 0.3305(2) 0.27122(17) 0.0315(7) Uani 1 1 d . . . . .
H104 H 0.2514 0.3544 0.2164 0.038 Uiso 1 1 calc R U . . .
B202 B 0.0045(3) 0.6391(2) 0.16867(17) 0.0297(7) Uani 1 1 d . . . . .
H202 H -0.0777 0.5811 0.1908 0.036 Uiso 1 1 calc R U . . .
B211 B 0.1343(3) 0.8039(3) 0.04926(18) 0.0322(7) Uani 1 1 d . . . . .
H211 H 0.1330 0.8498 -0.0052 0.039 Uiso 1 1 calc R U . . .
B203 B 0.0078(3) 0.7633(2) 0.20807(18) 0.0302(7) Uani 1 1 d . . . . .
H203 H -0.0723 0.7821 0.2549 0.036 Uiso 1 1 calc R U . . .
B108 B 0.2504(3) 0.1997(2) 0.31870(17) 0.0306(7) Uani 1 1 d . . . . .
H108 H 0.2158 0.1403 0.2926 0.037 Uiso 1 1 calc R U . . .
B111 B 0.4137(3) 0.2600(3) 0.28238(18) 0.0329(7) Uani 1 1 d . . . . .
H111 H 0.4846 0.2399 0.2324 0.039 Uiso 1 1 calc R U . . .
B207 B -0.0159(3) 0.7630(3) 0.11851(18) 0.0326(7) Uani 1 1 d . . . . .
H207 H -0.1143 0.7826 0.1090 0.039 Uiso 1 1 calc R U . . .
B102 B 0.1917(3) 0.3185(3) 0.44202(17) 0.0299(7) Uani 1 1 d . . . . .
H102 H 0.1216 0.3353 0.4933 0.036 Uiso 1 1 calc R U . . .
B201 B 0.1858(3) 0.6025(3) 0.12780(17) 0.0298(7) Uani 1 1 d . . . . .
H201 H 0.2165 0.5220 0.1244 0.036 Uiso 1 1 calc R U . . .
B101 B 0.3659(3) 0.3810(3) 0.40383(18) 0.0340(7) Uani 1 1 d . . . . .
H101 H 0.4044 0.4365 0.4315 0.041 Uiso 1 1 calc R U . . .
B204 B 0.1886(3) 0.8053(2) 0.19185(17) 0.0300(7) Uani 1 1 d . . . . .
H204 H 0.2211 0.8504 0.2285 0.036 Uiso 1 1 calc R U . . .
B109 B 0.4678(3) 0.2881(3) 0.35940(19) 0.0376(8) Uani 1 1 d . . . . .
H109 H 0.5739 0.2854 0.3594 0.045 Uiso 1 1 calc R U . . .
B205 B 0.2996(3) 0.7070(3) 0.14289(17) 0.0310(7) Uani 1 1 d . . . . .
H205 H 0.4010 0.6911 0.1490 0.037 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
N2 C241 1.500(3) . ?
N2 C221 1.517(3) . ?
N2 C211 1.520(3) . ?
N2 C231 1.521(3) . ?
N1 C141 1.499(3) . ?
N1 C121 1.514(3) . ?
N1 C131 1.520(3) . ?
N1 C111 1.524(3) . ?
C132 C131 1.516(4) . ?
C132 C133 1.521(4) . ?
C111 C112 1.521(4) . ?
C211 C212 1.509(4) . ?
C121 C122 1.519(4) . ?
C133 C134 1.525(5) . ?
C221 C222 1.512(4) . ?
C113 C114 1.512(4) . ?
C113 C112 1.524(4) . ?
C222 C223 1.505(4) . ?
C231 C232 1.508(4) . ?
C122 C123 1.520(4) . ?
C232 C233 1.525(4) . ?
C123 C124 1.516(4) . ?
C213 C214 1.505(5) . ?
C213 C212 1.523(4) . ?
C223 C224 1.507(5) . ?
C233 C234 1.518(5) . ?
Ge1 B105 2.088(3) . ?
Ge1 B104 2.090(3) . ?
Ge1 B102 2.093(3) . ?
Ge1 B101 2.093(3) . ?
Ge1 B103 2.096(3) . ?
Ge1 S1 2.1777(8) . ?
Ge2 B203 2.087(3) . ?
Ge2 B205 2.091(3) . ?
Ge2 B202 2.093(3) . ?
Ge2 B204 2.096(3) . ?
Ge2 B201 2.097(3) . ?
Ge2 S1 2.1854(8) . ?
B208 B204 1.762(4) . ?
B208 B203 1.770(4) . ?
B208 B207 1.787(5) . ?
B208 B209 1.785(4) . ?
B208 B211 1.789(5) . ?
B106 B101 1.768(5) . ?
B106 B102 1.771(4) . ?
B106 B110 1.783(5) . ?
B106 B107 1.785(5) . ?
B106 B109 1.784(5) . ?
B107 B102 1.768(5) . ?
B107 B103 1.767(4) . ?
B107 B110 1.779(4) . ?
B107 B108 1.788(4) . ?
B210 B201 1.767(4) . ?
B210 B205 1.773(4) . ?
B210 B211 1.776(4) . ?
B210 B209 1.788(5) . ?
B210 B206 1.786(4) . ?
B209 B205 1.765(5) . ?
B209 B204 1.763(4) . ?
B209 B211 1.776(5) . ?
B206 B201 1.769(5) . ?
B206 B202 1.772(4) . ?
B206 B211 1.782(5) . ?
B206 B207 1.789(5) . ?
B110 B109 1.770(5) . ?
B110 B108 1.777(5) . ?
B110 B111 1.784(4) . ?
B103 B108 1.759(4) . ?
B103 B104 1.902(4) . ?
B103 B102 1.906(4) . ?
B105 B111 1.763(5) . ?
B105 B109 1.765(5) . ?
B105 B101 1.899(5) . ?
B105 B104 1.917(5) . ?
B104 B111 1.761(5) . ?
B104 B108 1.777(4) . ?
B202 B207 1.768(4) . ?
B202 B203 1.902(5) . ?
B202 B201 1.918(4) . ?
B211 B207 1.774(4) . ?
B203 B207 1.771(5) . ?
B203 B204 1.897(4) . ?
B108 B111 1.796(4) . ?
B111 B109 1.784(5) . ?
B102 B101 1.905(4) . ?
B201 B205 1.929(5) . ?
B101 B109 1.766(5) . ?
B204 B205 1.899(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C241 N2 C221 107.3(2) . . ?
C241 N2 C211 109.6(2) . . ?
C221 N2 C211 111.7(2) . . ?
C241 N2 C231 110.3(2) . . ?
C221 N2 C231 112.1(2) . . ?
C211 N2 C231 105.9(2) . . ?
C141 N1 C121 110.2(2) . . ?
C141 N1 C131 107.3(2) . . ?
C121 N1 C131 111.7(2) . . ?
C141 N1 C111 109.0(2) . . ?
C121 N1 C111 109.9(2) . . ?
C131 N1 C111 108.66(19) . . ?
C131 C132 C133 109.8(2) . . ?
C112 C111 N1 116.1(2) . . ?
C212 C211 N2 117.2(2) . . ?
N1 C121 C122 114.7(2) . . ?
C132 C133 C134 111.7(3) . . ?
C222 C221 N2 115.6(2) . . ?
C114 C113 C112 111.6(2) . . ?
C132 C131 N1 115.5(2) . . ?
C223 C222 C221 110.3(3) . . ?
C232 C231 N2 116.7(2) . . ?
C111 C112 C113 109.9(2) . . ?
C121 C122 C123 110.8(2) . . ?
C231 C232 C233 109.9(3) . . ?
C124 C123 C122 111.4(3) . . ?
C214 C213 C212 112.7(3) . . ?
C211 C212 C213 109.2(2) . . ?
C222 C223 C224 113.4(3) . . ?
C234 C233 C232 112.9(3) . . ?
B105 Ge1 B104 54.61(13) . . ?
B105 Ge1 B102 94.93(13) . . ?
B104 Ge1 B102 95.06(12) . . ?
B105 Ge1 B101 54.02(13) . . ?
B104 Ge1 B101 95.13(13) . . ?
B102 Ge1 B101 54.16(12) . . ?
B105 Ge1 B103 94.95(13) . . ?
B104 Ge1 B103 54.06(12) . . ?
B102 Ge1 B103 54.14(12) . . ?
B101 Ge1 B103 94.75(13) . . ?
B105 Ge1 S1 134.36(10) . . ?
B104 Ge1 S1 135.65(9) . . ?
B102 Ge1 S1 121.62(9) . . ?
B101 Ge1 S1 125.59(10) . . ?
B103 Ge1 S1 127.67(9) . . ?
B203 Ge2 B205 94.84(12) . . ?
B203 Ge2 B202 54.14(13) . . ?
B205 Ge2 B202 95.48(12) . . ?
B203 Ge2 B204 53.94(12) . . ?
B205 Ge2 B204 53.96(13) . . ?
B202 Ge2 B204 94.82(12) . . ?
B203 Ge2 B201 95.24(13) . . ?
B205 Ge2 B201 54.84(12) . . ?
B202 Ge2 B201 54.50(12) . . ?
B204 Ge2 B201 95.26(12) . . ?
B203 Ge2 S1 118.93(9) . . ?
B205 Ge2 S1 133.23(9) . . ?
B202 Ge2 S1 129.97(9) . . ?
B204 Ge2 S1 120.77(9) . . ?
B201 Ge2 S1 140.12(9) . . ?
Ge1 S1 Ge2 105.05(3) . . ?
B204 B208 B203 64.96(18) . . ?
B204 B208 B207 111.2(2) . . ?
B203 B208 B207 59.72(18) . . ?
B204 B208 B209 59.62(18) . . ?
B203 B208 B209 111.1(2) . . ?
B207 B208 B209 107.4(2) . . ?
B204 B208 B211 109.1(2) . . ?
B203 B208 B211 109.0(2) . . ?
B207 B208 B211 59.47(18) . . ?
B209 B208 B211 59.60(18) . . ?
B101 B106 B102 65.15(19) . . ?
B101 B106 B110 109.1(2) . . ?
B102 B106 B110 109.1(2) . . ?
B101 B106 B107 111.5(2) . . ?
B102 B106 B107 59.64(18) . . ?
B110 B106 B107 59.81(19) . . ?
B101 B106 B109 59.60(19) . . ?
B102 B106 B109 111.2(2) . . ?
B110 B106 B109 59.50(19) . . ?
B107 B106 B109 107.7(2) . . ?
B102 B107 B103 65.25(18) . . ?
B102 B107 B110 109.4(2) . . ?
B103 B107 B110 108.9(2) . . ?
B102 B107 B106 59.78(18) . . ?
B103 B107 B106 111.6(2) . . ?
B110 B107 B106 60.04(19) . . ?
B102 B107 B108 111.5(2) . . ?
B103 B107 B108 59.30(17) . . ?
B110 B107 B108 59.75(18) . . ?
B106 B107 B108 108.3(2) . . ?
B201 B210 B205 66.02(18) . . ?
B201 B210 B211 109.9(2) . . ?
B205 B210 B211 109.4(2) . . ?
B201 B210 B209 112.1(2) . . ?
B205 B210 B209 59.42(18) . . ?
B211 B210 B209 59.78(19) . . ?
B201 B210 B206 59.70(18) . . ?
B205 B210 B206 112.0(2) . . ?
B211 B210 B206 60.02(18) . . ?
B209 B210 B206 108.1(2) . . ?
B205 B209 B204 65.14(18) . . ?
B205 B209 B211 109.8(2) . . ?
B204 B209 B211 109.6(2) . . ?
B205 B209 B210 59.86(18) . . ?
B204 B209 B210 111.4(2) . . ?
B211 B209 B210 59.78(18) . . ?
B205 B209 B208 111.8(2) . . ?
B204 B209 B208 59.56(18) . . ?
B211 B209 B208 60.33(18) . . ?
B210 B209 B208 108.3(2) . . ?
B201 B206 B202 65.61(18) . . ?
B201 B206 B211 109.6(2) . . ?
B202 B206 B211 109.2(2) . . ?
B201 B206 B210 59.62(18) . . ?
B202 B206 B210 111.4(2) . . ?
B211 B206 B210 59.71(18) . . ?
B201 B206 B207 111.7(2) . . ?
B202 B206 B207 59.55(18) . . ?
B211 B206 B207 59.58(18) . . ?
B210 B206 B207 107.5(2) . . ?
B109 B110 B108 109.1(2) . . ?
B109 B110 B107 108.6(2) . . ?
B108 B110 B107 60.39(18) . . ?
B109 B110 B106 60.28(19) . . ?
B108 B110 B106 108.9(2) . . ?
B107 B110 B106 60.15(19) . . ?
B109 B110 B111 60.25(19) . . ?
B108 B110 B111 60.60(18) . . ?
B107 B110 B111 108.8(2) . . ?
B106 B110 B111 108.6(2) . . ?
B108 B103 B107 60.95(18) . . ?
B108 B103 B104 57.92(17) . . ?
B107 B103 B104 106.7(2) . . ?
B108 B103 B102 106.6(2) . . ?
B107 B103 B102 57.40(17) . . ?
B104 B103 B102 108.2(2) . . ?
B108 B103 Ge1 111.23(18) . . ?
B107 B103 Ge1 110.85(19) . . ?
B104 B103 Ge1 62.82(13) . . ?
B102 B103 Ge1 62.84(13) . . ?
B111 B105 B109 60.7(2) . . ?
B111 B105 B101 106.4(2) . . ?
B109 B105 B101 57.48(19) . . ?
B111 B105 B104 57.01(18) . . ?
B109 B105 B104 105.8(2) . . ?
B101 B105 B104 108.0(2) . . ?
B111 B105 Ge1 110.52(19) . . ?
B109 B105 Ge1 110.88(19) . . ?
B101 B105 Ge1 63.13(14) . . ?
B104 B105 Ge1 62.76(14) . . ?
B111 B104 B108 61.02(18) . . ?
B111 B104 B103 106.0(2) . . ?
B108 B104 B103 56.99(16) . . ?
B111 B104 B105 57.09(18) . . ?
B108 B104 B105 106.0(2) . . ?
B103 B104 B105 107.7(2) . . ?
B111 B104 Ge1 110.48(19) . . ?
B108 B104 Ge1 110.73(18) . . ?
B103 B104 Ge1 63.12(14) . . ?
B105 B104 Ge1 62.63(14) . . ?
B207 B202 B206 60.69(18) . . ?
B207 B202 B203 57.56(17) . . ?
B206 B202 B203 106.3(2) . . ?
B207 B202 B201 105.9(2) . . ?
B206 B202 B201 57.11(17) . . ?
B203 B202 B201 108.0(2) . . ?
B207 B202 Ge2 110.67(19) . . ?
B206 B202 Ge2 110.51(18) . . ?
B203 B202 Ge2 62.79(13) . . ?
B201 B202 Ge2 62.86(13) . . ?
B207 B211 B209 108.4(2) . . ?
B207 B211 B210 108.6(2) . . ?
B209 B211 B210 60.44(18) . . ?
B207 B211 B206 60.40(18) . . ?
B209 B211 B206 108.8(2) . . ?
B210 B211 B206 60.27(18) . . ?
B207 B211 B208 60.20(18) . . ?
B209 B211 B208 60.08(18) . . ?
B210 B211 B208 108.7(2) . . ?
B206 B211 B208 108.8(2) . . ?
B207 B203 B208 60.61(18) . . ?
B207 B203 B204 105.9(2) . . ?
B208 B203 B204 57.33(17) . . ?
B207 B203 B202 57.42(17) . . ?
B208 B203 B202 106.6(2) . . ?
B204 B203 B202 108.5(2) . . ?
B207 B203 Ge2 110.79(19) . . ?
B208 B203 Ge2 111.17(19) . . ?
B204 B203 Ge2 63.25(13) . . ?
B202 B203 Ge2 63.07(13) . . ?
B103 B108 B110 109.3(2) . . ?
B103 B108 B104 65.09(18) . . ?
B110 B108 B104 109.1(2) . . ?
B103 B108 B107 59.75(17) . . ?
B110 B108 B107 59.86(18) . . ?
B104 B108 B107 111.4(2) . . ?
B103 B108 B111 110.8(2) . . ?
B110 B108 B111 59.89(18) . . ?
B104 B108 B111 59.05(18) . . ?
B107 B108 B111 107.8(2) . . ?
B105 B111 B104 65.9(2) . . ?
B105 B111 B109 59.7(2) . . ?
B104 B111 B109 112.0(2) . . ?
B105 B111 B110 109.3(2) . . ?
B104 B111 B110 109.5(2) . . ?
B109 B111 B110 59.50(19) . . ?
B105 B111 B108 112.1(2) . . ?
B104 B111 B108 59.93(18) . . ?
B109 B111 B108 107.6(2) . . ?
B110 B111 B108 59.52(18) . . ?
B202 B207 B203 65.02(18) . . ?
B202 B207 B211 109.8(2) . . ?
B203 B207 B211 109.6(2) . . ?
B202 B207 B208 111.8(2) . . ?
B203 B207 B208 59.67(18) . . ?
B211 B207 B208 60.33(18) . . ?
B202 B207 B206 59.76(18) . . ?
B203 B207 B206 111.5(2) . . ?
B211 B207 B206 60.02(18) . . ?
B208 B207 B206 108.7(2) . . ?
B107 B102 B106 60.59(19) . . ?
B107 B102 B103 57.35(17) . . ?
B106 B102 B103 106.0(2) . . ?
B107 B102 B101 106.1(2) . . ?
B106 B102 B101 57.36(18) . . ?
B103 B102 B101 107.9(2) . . ?
B107 B102 Ge1 110.96(18) . . ?
B106 B102 Ge1 110.87(18) . . ?
B103 B102 Ge1 63.02(13) . . ?
B101 B102 Ge1 62.93(14) . . ?
B210 B201 B206 60.69(18) . . ?
B210 B201 B202 105.7(2) . . ?
B206 B201 B202 57.28(17) . . ?
B210 B201 B205 57.13(17) . . ?
B206 B201 B205 105.8(2) . . ?
B202 B201 B205 107.2(2) . . ?
B210 B201 Ge2 110.14(19) . . ?
B206 B201 Ge2 110.46(19) . . ?
B202 B201 Ge2 62.64(13) . . ?
B205 B201 Ge2 62.43(13) . . ?
B109 B101 B106 60.6(2) . . ?
B109 B101 B105 57.45(18) . . ?
B106 B101 B105 106.5(2) . . ?
B109 B101 B102 106.0(2) . . ?
B106 B101 B102 57.48(17) . . ?
B105 B101 B102 108.1(2) . . ?
B109 B101 Ge1 110.6(2) . . ?
B106 B101 Ge1 110.96(19) . . ?
B105 B101 Ge1 62.85(15) . . ?
B102 B101 Ge1 62.91(13) . . ?
B208 B204 B209 60.83(18) . . ?
B208 B204 B203 57.71(17) . . ?
B209 B204 B203 106.3(2) . . ?
B208 B204 B205 106.7(2) . . ?
B209 B204 B205 57.47(17) . . ?
B203 B204 B205 108.3(2) . . ?
B208 B204 Ge2 111.12(19) . . ?
B209 B204 Ge2 110.70(19) . . ?
B203 B204 Ge2 62.81(13) . . ?
B205 B204 Ge2 62.90(14) . . ?
B105 B109 B101 65.1(2) . . ?
B105 B109 B110 109.9(2) . . ?
B101 B109 B110 109.8(2) . . ?
B105 B109 B111 59.57(19) . . ?
B101 B109 B111 111.4(2) . . ?
B110 B109 B111 60.25(19) . . ?
B105 B109 B106 111.8(2) . . ?
B101 B109 B106 59.75(19) . . ?
B110 B109 B106 60.22(19) . . ?
B111 B109 B106 108.6(2) . . ?
B209 B205 B210 60.72(19) . . ?
B209 B205 B204 57.39(17) . . ?
B210 B205 B204 106.0(2) . . ?
B209 B205 B201 105.9(2) . . ?
B210 B205 B201 56.85(17) . . ?
B204 B205 B201 108.0(2) . . ?
B209 B205 Ge2 110.84(19) . . ?
B210 B205 Ge2 110.16(18) . . ?
B204 B205 Ge2 63.14(13) . . ?
B201 B205 Ge2 62.73(13) . . ?

_refine_diff_density_max         0.414
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.148

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_tg67
_database_code_depnum_ccdc_archive 'CCDC 1040059'
_audit_update_record             
;
2014-12-17 deposited with the CCDC.
2015-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H25 B11 N2 O S Sn, 2(C2 H6 O S)'
_chemical_formula_sum            'C16 H37 B11 N2 O3 S3 Sn'
_chemical_formula_weight         639.26

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   11.8146(10)
_cell_length_b                   8.6455(4)
_cell_length_c                   28.438(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.542(6)
_cell_angle_gamma                90.00
_cell_volume                     2855.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    25317
_cell_measurement_theta_min      5.82
_cell_measurement_theta_max      57.76

_exptl_crystal_description       Prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1296
_exptl_absorpt_coefficient_mu    1.138
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.6337
_exptl_absorpt_correction_T_max  0.8415
_exptl_absorpt_process_details   
;
The absorption correction (X-RED; Stoe & Cie, 2004) 
was performed after optimizing the crystal shape 
using X-SHAPE (Stoe & Cie, 2004).
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Stoe IPDS2T'
_diffrn_measurement_method       /w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33623
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.91
_diffrn_reflns_theta_max         28.53
_reflns_number_total             7007
_reflns_number_gt                5753
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'X-AREA (Stoe & Cie, 2004)'
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2004)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 and WinGX (Farrugia, 1999)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0259P)²+9.3791P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7007
_refine_ls_number_parameters     331
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.0940
_refine_ls_wR_factor_gt          0.0873
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5685(3) 0.2357(4) 0.11097(14) 0.0272(8) Uani 1 1 d . . .
H1 H 0.6060 0.3071 0.0947 0.033 Uiso 1 1 calc R . .
C2 C 0.4589(3) 0.2682(5) 0.11840(14) 0.0310(8) Uani 1 1 d . . .
H2A H 0.4221 0.3596 0.1071 0.037 Uiso 1 1 calc R . .
C3 C 0.4045(3) 0.1612(5) 0.14325(14) 0.0303(8) Uani 1 1 d . . .
H3A H 0.3303 0.1798 0.1485 0.036 Uiso 1 1 calc R . .
C4 C 0.4616(3) 0.0270(4) 0.16015(13) 0.0254(8) Uani 1 1 d . . .
H4A H 0.4268 -0.0447 0.1773 0.031 Uiso 1 1 calc R . .
C5 C 0.5716(3) 0.0008(4) 0.15110(12) 0.0204(7) Uani 1 1 d . . .
C6 C 0.6425(3) -0.1344(4) 0.17024(12) 0.0215(7) Uani 1 1 d . . .
C7 C 0.6034(3) -0.2557(4) 0.19450(14) 0.0298(8) Uani 1 1 d . . .
H7A H 0.5263 -0.2608 0.1974 0.036 Uiso 1 1 calc R . .
C8 C 0.6792(3) -0.3696(5) 0.21450(15) 0.0338(9) Uani 1 1 d . . .
H8A H 0.6535 -0.4524 0.2306 0.041 Uiso 1 1 calc R . .
C9 C 0.7931(3) -0.3591(4) 0.21028(13) 0.0279(8) Uani 1 1 d . . .
H9A H 0.8462 -0.4323 0.2245 0.034 Uiso 1 1 calc R . .
C10 C 0.8270(3) -0.2386(4) 0.18466(13) 0.0246(7) Uani 1 1 d . . .
H10A H 0.9035 -0.2325 0.1810 0.030 Uiso 1 1 calc R . .
C11 C 0.6167(4) -0.3489(7) 0.0182(2) 0.0623(16) Uani 1 1 d . . .
H11A H 0.5501 -0.3567 0.0330 0.094 Uiso 1 1 calc R . .
H11B H 0.6353 -0.4492 0.0072 0.094 Uiso 1 1 calc R . .
H11C H 0.6011 -0.2791 -0.0084 0.094 Uiso 1 1 calc R . .
C12 C 0.8420(4) -0.2924(5) 0.02552(16) 0.0383(10) Uani 1 1 d . . .
H12A H 0.8157 -0.2452 -0.0051 0.057 Uiso 1 1 calc R . .
H12B H 0.8597 -0.3992 0.0212 0.057 Uiso 1 1 calc R . .
H12C H 0.9098 -0.2399 0.0416 0.057 Uiso 1 1 calc R . .
C13 C 0.8321(3) 0.2150(5) 0.29256(16) 0.0369(9) Uani 1 1 d . . .
H13A H 0.8685 0.2969 0.2781 0.055 Uiso 1 1 calc R . .
H13B H 0.8822 0.1267 0.2973 0.055 Uiso 1 1 calc R . .
H13C H 0.8165 0.2491 0.3229 0.055 Uiso 1 1 calc R . .
C14 C 0.6589(3) 0.0116(5) 0.29027(15) 0.0333(9) Uani 1 1 d . . .
H14A H 0.6537 0.0513 0.3213 0.050 Uiso 1 1 calc R . .
H14B H 0.7153 -0.0695 0.2935 0.050 Uiso 1 1 calc R . .
H14C H 0.5854 -0.0286 0.2753 0.050 Uiso 1 1 calc R . .
C15 C 0.8243(4) 0.2958(5) -0.05703(16) 0.0372(9) Uani 1 1 d . . .
H15A H 0.8516 0.3810 -0.0735 0.056 Uiso 1 1 calc R . .
H15B H 0.8686 0.2051 -0.0608 0.056 Uiso 1 1 calc R . .
H15C H 0.8324 0.3202 -0.0236 0.056 Uiso 1 1 calc R . .
C16 C 0.6521(4) 0.1134(5) -0.04051(16) 0.0375(9) Uani 1 1 d . . .
H16A H 0.6702 0.1522 -0.0084 0.056 Uiso 1 1 calc R . .
H16B H 0.7000 0.0257 -0.0437 0.056 Uiso 1 1 calc R . .
H16C H 0.5727 0.0827 -0.0475 0.056 Uiso 1 1 calc R . .
B2 B 0.9979(3) 0.0067(5) 0.12286(14) 0.0209(8) Uani 1 1 d . . .
H2 H 1.0147 -0.1185 0.1231 0.025 Uiso 1 1 calc R . .
B3 B 0.9649(3) 0.1154(5) 0.17655(14) 0.0226(8) Uani 1 1 d . . .
H3 H 0.9609 0.0586 0.2108 0.027 Uiso 1 1 calc R . .
B4 B 0.8744(3) 0.2870(5) 0.15446(14) 0.0229(8) Uani 1 1 d . . .
H4 H 0.8126 0.3382 0.1746 0.027 Uiso 1 1 calc R . .
B5 B 0.8513(3) 0.2898(5) 0.08690(14) 0.0203(8) Uani 1 1 d . . .
H5 H 0.7757 0.3432 0.0645 0.024 Uiso 1 1 calc R . .
B6 B 0.9289(3) 0.1163(5) 0.06689(14) 0.0214(8) Uani 1 1 d . . .
H6 H 0.9030 0.0606 0.0318 0.026 Uiso 1 1 calc R . .
B7 B 1.0757(3) 0.1387(5) 0.09313(14) 0.0219(8) Uani 1 1 d . . .
H7 H 1.1418 0.0936 0.0741 0.026 Uiso 1 1 calc R . .
B8 B 1.0964(3) 0.1373(5) 0.15682(14) 0.0237(8) Uani 1 1 d . . .
H8 H 1.1755 0.0911 0.1788 0.028 Uiso 1 1 calc R . .
B9 B 1.0246(3) 0.3023(5) 0.17529(15) 0.0247(8) Uani 1 1 d . . .
H9 H 1.0573 0.3630 0.2090 0.030 Uiso 1 1 calc R . .
B10 B 0.9583(3) 0.4038(5) 0.12324(14) 0.0222(8) Uani 1 1 d . . .
H10 H 0.9479 0.5302 0.1237 0.027 Uiso 1 1 calc R . .
B11 B 0.9899(3) 0.3042(5) 0.07190(14) 0.0214(8) Uani 1 1 d . . .
H11 H 1.0001 0.3663 0.0392 0.026 Uiso 1 1 calc R . .
B12 B 1.0941(3) 0.3155(5) 0.12517(14) 0.0226(8) Uani 1 1 d . . .
H12 H 1.1726 0.3852 0.1265 0.027 Uiso 1 1 calc R . .
N1 N 0.6226(2) 0.1039(3) 0.12650(10) 0.0208(6) Uani 1 1 d . . .
N2 N 0.7529(2) -0.1295(3) 0.16470(10) 0.0200(6) Uani 1 1 d . . .
O1 O 0.7047(2) -0.1035(3) 0.06286(9) 0.0259(5) Uani 1 1 d . . .
O2 O 0.6187(2) 0.2945(3) 0.25709(10) 0.0346(6) Uani 1 1 d . . .
O3 O 0.6115(3) 0.3984(4) -0.06936(17) 0.0722(12) Uani 1 1 d . . .
S1 S 0.73361(8) -0.27916(11) 0.06016(4) 0.0302(2) Uani 1 1 d . . .
S2 S 0.70041(8) 0.16336(11) 0.25444(3) 0.02569(19) Uani 1 1 d . . .
S3 S 0.67705(10) 0.26102(14) -0.08125(4) 0.0406(3) Uani 1 1 d . . .
Sn Sn 0.804632(18) 0.05676(3) 0.118534(8) 0.01828(7) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.340(4) . ?
C1 C2 1.379(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.390(5) . ?
C2 H2A 0.9300 . ?
C3 C4 1.383(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.389(5) . ?
C4 H4A 0.9300 . ?
C5 N1 1.342(4) . ?
C5 C6 1.483(5) . ?
C6 N2 1.342(4) . ?
C6 C7 1.381(5) . ?
C7 C8 1.381(5) . ?
C7 H7A 0.9300 . ?
C8 C9 1.376(5) . ?
C8 H8A 0.9300 . ?
C9 C10 1.372(5) . ?
C9 H9A 0.9300 . ?
C10 N2 1.340(4) . ?
C10 H10A 0.9300 . ?
C11 S1 1.758(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 S1 1.756(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 S2 1.783(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 S2 1.784(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 S3 1.776(4) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 S3 1.784(4) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
B2 B7 1.774(5) . ?
B2 B8 1.775(6) . ?
B2 B3 1.893(6) . ?
B2 B6 1.903(6) . ?
B2 Sn 2.305(4) . ?
B2 H2 1.1000 . ?
B3 B8 1.757(5) . ?
B3 B9 1.766(6) . ?
B3 B4 1.869(6) . ?
B3 Sn 2.328(4) . ?
B3 H3 1.1000 . ?
B4 B10 1.764(5) . ?
B4 B9 1.770(5) . ?
B4 B5 1.891(6) . ?
B4 Sn 2.319(4) . ?
B4 H4 1.1000 . ?
B5 B11 1.770(5) . ?
B5 B10 1.777(5) . ?
B5 B6 1.898(5) . ?
B5 Sn 2.314(4) . ?
B5 H5 1.1000 . ?
B6 B7 1.768(5) . ?
B6 B11 1.773(6) . ?
B6 Sn 2.317(4) . ?
B6 H6 1.1000 . ?
B7 B12 1.772(6) . ?
B7 B8 1.783(6) . ?
B7 B11 1.793(6) . ?
B7 H7 1.1000 . ?
B8 B12 1.782(6) . ?
B8 B9 1.788(6) . ?
B8 H8 1.1000 . ?
B9 B12 1.775(6) . ?
B9 B10 1.775(6) . ?
B9 H9 1.1000 . ?
B10 B12 1.770(5) . ?
B10 B11 1.793(6) . ?
B10 H10 1.1000 . ?
B11 B12 1.771(5) . ?
B11 H11 1.1000 . ?
B12 H12 1.1000 . ?
N1 Sn 2.241(3) . ?
N2 Sn 2.233(3) . ?
O1 S1 1.562(3) . ?
O1 Sn 2.266(2) . ?
O2 S2 1.500(3) . ?
O3 S3 1.490(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 121.8(3) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C1 C2 C3 118.4(4) . . ?
C1 C2 H2A 120.8 . . ?
C3 C2 H2A 120.8 . . ?
C4 C3 C2 119.6(3) . . ?
C4 C3 H3A 120.2 . . ?
C2 C3 H3A 120.2 . . ?
C3 C4 C5 119.0(3) . . ?
C3 C4 H4A 120.5 . . ?
C5 C4 H4A 120.5 . . ?
N1 C5 C4 120.9(3) . . ?
N1 C5 C6 116.0(3) . . ?
C4 C5 C6 123.0(3) . . ?
N2 C6 C7 120.2(3) . . ?
N2 C6 C5 115.4(3) . . ?
C7 C6 C5 124.3(3) . . ?
C6 C7 C8 119.7(3) . . ?
C6 C7 H7A 120.1 . . ?
C8 C7 H7A 120.1 . . ?
C9 C8 C7 119.2(4) . . ?
C9 C8 H8A 120.4 . . ?
C7 C8 H8A 120.4 . . ?
C10 C9 C8 118.8(3) . . ?
C10 C9 H9A 120.6 . . ?
C8 C9 H9A 120.6 . . ?
N2 C10 C9 121.8(3) . . ?
N2 C10 H10A 119.1 . . ?
C9 C10 H10A 119.1 . . ?
S1 C11 H11A 109.5 . . ?
S1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
S1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
S1 C12 H12A 109.5 . . ?
S1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
S1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
S2 C13 H13A 109.5 . . ?
S2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
S2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
S2 C14 H14A 109.5 . . ?
S2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
S2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
S3 C15 H15A 109.5 . . ?
S3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
S3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
S3 C16 H16A 109.5 . . ?
S3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
S3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
B7 B2 B8 60.3(2) . . ?
B7 B2 B3 105.4(3) . . ?
B8 B2 B3 57.1(2) . . ?
B7 B2 B6 57.4(2) . . ?
B8 B2 B6 106.0(3) . . ?
B3 B2 B6 107.9(3) . . ?
B7 B2 Sn 116.6(2) . . ?
B8 B2 Sn 117.0(2) . . ?
B3 B2 Sn 66.51(16) . . ?
B6 B2 Sn 66.01(16) . . ?
B7 B2 H2 121.8 . . ?
B8 B2 H2 121.5 . . ?
B3 B2 H2 123.1 . . ?
B6 B2 H2 123.0 . . ?
Sn B2 H2 111.2 . . ?
B8 B3 B9 61.0(2) . . ?
B8 B3 B4 107.0(3) . . ?
B9 B3 B4 58.2(2) . . ?
B8 B3 B2 58.1(2) . . ?
B9 B3 B2 107.2(3) . . ?
B4 B3 B2 108.2(3) . . ?
B8 B3 Sn 116.7(2) . . ?
B9 B3 Sn 117.4(2) . . ?
B4 B3 Sn 66.02(17) . . ?
B2 B3 Sn 65.25(16) . . ?
B8 B3 H3 121.0 . . ?
B9 B3 H3 120.5 . . ?
B4 B3 H3 122.5 . . ?
B2 B3 H3 122.8 . . ?
Sn B3 H3 111.7 . . ?
B10 B4 B9 60.3(2) . . ?
B10 B4 B3 106.5(3) . . ?
B9 B4 B3 58.0(2) . . ?
B10 B4 B5 58.1(2) . . ?
B9 B4 B5 106.8(3) . . ?
B3 B4 B5 108.6(3) . . ?
B10 B4 Sn 117.2(2) . . ?
B9 B4 Sn 117.7(2) . . ?
B3 B4 Sn 66.54(18) . . ?
B5 B4 Sn 65.77(17) . . ?
B10 B4 H4 121.3 . . ?
B9 B4 H4 121.0 . . ?
B3 B4 H4 122.5 . . ?
B5 B4 H4 122.6 . . ?
Sn B4 H4 111.0 . . ?
B11 B5 B10 60.7(2) . . ?
B11 B5 B4 106.2(3) . . ?
B10 B5 B4 57.4(2) . . ?
B11 B5 B6 57.7(2) . . ?
B10 B5 B6 106.4(2) . . ?
B4 B5 B6 107.9(3) . . ?
B11 B5 Sn 116.9(2) . . ?
B10 B5 Sn 116.9(2) . . ?
B4 B5 Sn 66.06(17) . . ?
B6 B5 Sn 65.88(17) . . ?
B11 B5 H5 121.3 . . ?
B10 B5 H5 121.3 . . ?
B4 B5 H5 123.0 . . ?
B6 B5 H5 122.9 . . ?
Sn B5 H5 111.4 . . ?
B7 B6 B11 60.8(2) . . ?
B7 B6 B5 106.1(3) . . ?
B11 B6 B5 57.5(2) . . ?
B7 B6 B2 57.6(2) . . ?
B11 B6 B2 106.5(3) . . ?
B5 B6 B2 107.4(2) . . ?
B7 B6 Sn 116.3(2) . . ?
B11 B6 Sn 116.6(2) . . ?
B5 B6 Sn 65.71(16) . . ?
B2 B6 Sn 65.37(16) . . ?
B7 B6 H6 121.3 . . ?
B11 B6 H6 121.1 . . ?
B5 B6 H6 123.2 . . ?
B2 B6 H6 123.1 . . ?
Sn B6 H6 112.0 . . ?
B6 B7 B12 109.3(3) . . ?
B6 B7 B2 65.0(2) . . ?
B12 B7 B2 109.6(3) . . ?
B6 B7 B8 111.7(3) . . ?
B12 B7 B8 60.2(2) . . ?
B2 B7 B8 59.9(2) . . ?
B6 B7 B11 59.7(2) . . ?
B12 B7 B11 59.6(2) . . ?
B2 B7 B11 111.3(3) . . ?
B8 B7 B11 108.2(3) . . ?
B6 B7 H7 118.9 . . ?
B12 B7 H7 121.8 . . ?
B2 B7 H7 118.9 . . ?
B8 B7 H7 121.3 . . ?
B11 B7 H7 121.7 . . ?
B3 B8 B2 64.8(2) . . ?
B3 B8 B12 108.8(3) . . ?
B2 B8 B12 109.1(3) . . ?
B3 B8 B7 111.1(3) . . ?
B2 B8 B7 59.8(2) . . ?
B12 B8 B7 59.6(2) . . ?
B3 B8 B9 59.8(2) . . ?
B2 B8 B9 111.6(3) . . ?
B12 B8 B9 59.6(2) . . ?
B7 B8 B9 108.0(3) . . ?
B3 B8 H8 119.2 . . ?
B2 B8 H8 118.9 . . ?
B12 B8 H8 122.3 . . ?
B7 B8 H8 121.7 . . ?
B9 B8 H8 121.5 . . ?
B3 B9 B4 63.8(2) . . ?
B3 B9 B12 108.7(3) . . ?
B4 B9 B12 108.6(3) . . ?
B3 B9 B10 110.6(3) . . ?
B4 B9 B10 59.7(2) . . ?
B12 B9 B10 59.8(2) . . ?
B3 B9 B8 59.3(2) . . ?
B4 B9 B8 110.1(3) . . ?
B12 B9 B8 60.0(2) . . ?
B10 B9 B8 108.1(3) . . ?
B3 B9 H9 119.8 . . ?
B4 B9 H9 119.9 . . ?
B12 B9 H9 122.0 . . ?
B10 B9 H9 121.5 . . ?
B8 B9 H9 121.8 . . ?
B4 B10 B12 109.1(3) . . ?
B4 B10 B9 60.0(2) . . ?
B12 B10 B9 60.1(2) . . ?
B4 B10 B5 64.5(2) . . ?
B12 B10 B5 108.8(3) . . ?
B9 B10 B5 111.6(3) . . ?
B4 B10 B11 110.8(3) . . ?
B12 B10 B11 59.6(2) . . ?
B9 B10 B11 108.4(3) . . ?
B5 B10 B11 59.5(2) . . ?
B4 B10 H10 119.3 . . ?
B12 B10 H10 122.1 . . ?
B9 B10 H10 121.0 . . ?
B5 B10 H10 119.3 . . ?
B11 B10 H10 121.8 . . ?
B5 B11 B12 109.1(3) . . ?
B5 B11 B6 64.8(2) . . ?
B12 B11 B6 109.1(3) . . ?
B5 B11 B10 59.8(2) . . ?
B12 B11 B10 59.5(2) . . ?
B6 B11 B10 111.3(3) . . ?
B5 B11 B7 110.7(3) . . ?
B12 B11 B7 59.6(2) . . ?
B6 B11 B7 59.5(2) . . ?
B10 B11 B7 107.4(3) . . ?
B5 B11 H11 119.2 . . ?
B12 B11 H11 122.0 . . ?
B6 B11 H11 119.0 . . ?
B10 B11 H11 121.7 . . ?
B7 B11 H11 122.1 . . ?
B10 B12 B11 60.8(2) . . ?
B10 B12 B7 109.3(3) . . ?
B11 B12 B7 60.8(2) . . ?
B10 B12 B9 60.1(2) . . ?
B11 B12 B9 109.4(3) . . ?
B7 B12 B9 109.0(3) . . ?
B10 B12 B8 108.6(3) . . ?
B11 B12 B8 109.2(3) . . ?
B7 B12 B8 60.2(2) . . ?
B9 B12 B8 60.3(2) . . ?
B10 B12 H12 121.2 . . ?
B11 B12 H12 120.6 . . ?
B7 B12 H12 121.0 . . ?
B9 B12 H12 121.2 . . ?
B8 B12 H12 121.4 . . ?
C1 N1 C5 120.3(3) . . ?
C1 N1 Sn 122.0(2) . . ?
C5 N1 Sn 117.5(2) . . ?
C10 N2 C6 120.1(3) . . ?
C10 N2 Sn 121.9(2) . . ?
C6 N2 Sn 117.9(2) . . ?
S1 O1 Sn 122.57(14) . . ?
O1 S1 C12 106.20(18) . . ?
O1 S1 C11 102.5(2) . . ?
C12 S1 C11 99.2(2) . . ?
O2 S2 C13 106.18(19) . . ?
O2 S2 C14 106.28(18) . . ?
C13 S2 C14 97.9(2) . . ?
O3 S3 C15 106.8(2) . . ?
O3 S3 C16 105.6(2) . . ?
C15 S3 C16 97.8(2) . . ?
N2 Sn N1 72.58(10) . . ?
N2 Sn O1 78.82(10) . . ?
N1 Sn O1 78.17(10) . . ?
N2 Sn B2 102.03(12) . . ?
N1 Sn B2 171.28(12) . . ?
O1 Sn B2 107.86(12) . . ?
N2 Sn B5 165.26(12) . . ?
N1 Sn B5 100.51(12) . . ?
O1 Sn B5 113.04(12) . . ?
B2 Sn B5 83.10(13) . . ?
N2 Sn B6 143.76(12) . . ?
N1 Sn B6 139.03(12) . . ?
O1 Sn B6 90.14(12) . . ?
B2 Sn B6 48.62(14) . . ?
B5 Sn B6 48.41(14) . . ?
N2 Sn B4 118.27(12) . . ?
N1 Sn B4 93.98(12) . . ?
O1 Sn B4 158.47(12) . . ?
B2 Sn B4 82.48(14) . . ?
B5 Sn B4 48.17(14) . . ?
B6 Sn B4 82.72(14) . . ?
N2 Sn B3 90.86(12) . . ?
N1 Sn B3 124.04(12) . . ?
O1 Sn B3 151.68(12) . . ?
B2 Sn B3 48.24(14) . . ?
B5 Sn B3 82.25(13) . . ?
B6 Sn B3 82.73(14) . . ?
B4 Sn B3 47.44(14) . . ?

_diffrn_measured_fraction_theta_max 0.964
_diffrn_reflns_theta_full        28.53
_diffrn_measured_fraction_theta_full 0.964
_refine_diff_density_max         2.943
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.111
