# 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_cu-11462
_database_code_depnum_ccdc_archive 'CCDC 1054431'
_audit_update_record             
;
2015-03-16 deposited with the CCDC.
2015-05-13 downloaded from the CCDC.
;

_audit_creation_method           
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H54 Fe Ge N4 O4 Si2'
_chemical_formula_weight         803.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge -1.0885 0.8855 '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/n

loop_
_symmetry_equiv_pos_as_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                   20.6549(2)
_cell_length_b                   20.42240(10)
_cell_length_c                   22.6744(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.9550(10)
_cell_angle_gamma                90.00
_cell_volume                     8525.50(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    20547
_cell_measurement_theta_min      3.0720
_cell_measurement_theta_max      73.5850

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3376
_exptl_absorpt_coefficient_mu    4.448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2974
_exptl_absorpt_correction_T_max  0.7174
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            55960
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.40
_diffrn_reflns_theta_max         67.50
_reflns_number_total             15370
_reflns_number_gt                12031
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_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)+(0.0501P)²+2.6758P] 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         15370
_refine_ls_number_parameters     911
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.0987
_refine_ls_wR_factor_gt          0.0896
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.739423(16) 0.905690(14) 0.183460(13) 0.02431(8) Uani 1 1 d . . .
Fe1 Fe 0.75166(3) 1.01416(2) 0.16264(2) 0.03267(11) Uani 1 1 d . . .
Si1 Si 0.63432(4) 0.85442(4) 0.23591(4) 0.03301(17) Uani 1 1 d . . .
O1 O 0.76711(13) 0.97657(11) 0.04470(10) 0.0489(6) Uani 1 1 d . . .
N1 N 0.72429(12) 0.83493(11) 0.13503(10) 0.0285(5) Uani 1 1 d . . .
C1 C 0.74263(14) 0.81439(12) 0.09062(12) 0.0255(5) Uani 1 1 d . . .
Ge2 Ge 0.754212(17) 0.758491(14) 0.676429(14) 0.02566(8) Uani 1 1 d . . .
Fe2 Fe 0.74254(3) 0.71133(2) 0.76343(2) 0.03585(12) Uani 1 1 d . . .
Si2 Si 0.79208(4) 0.89307(4) 0.33203(3) 0.02848(16) Uani 1 1 d . . .
O2 O 0.61970(14) 1.03271(12) 0.17872(13) 0.0591(7) Uani 1 1 d . . .
N2 N 0.69543(12) 0.79667(11) 0.02658(10) 0.0296(5) Uani 1 1 d . . .
C2 C 0.73517(17) 0.76957(15) -0.00321(14) 0.0385(7) Uani 1 1 d . . .
H2 H 0.7156 0.7532 -0.0471 0.046 Uiso 1 1 calc R . .
Si3 Si 0.83553(5) 0.66457(4) 0.62898(4) 0.0426(2) Uani 1 1 d . . .
O3 O 0.7409(2) 1.15124(12) 0.12174(13) 0.0850(11) Uani 1 1 d . . .
N3 N 0.81092(12) 0.79839(11) 0.09860(10) 0.0271(5) Uani 1 1 d . . .
C3 C 0.80526(17) 0.77047(15) 0.04027(13) 0.0371(7) Uani 1 1 d . . .
H3 H 0.8443 0.7549 0.0329 0.044 Uiso 1 1 calc R . .
Si4 Si 0.67716(4) 0.70216(4) 0.53516(4) 0.03228(17) Uani 1 1 d . . .
O4 O 0.88746(14) 1.03810(13) 0.28287(11) 0.0602(7) Uani 1 1 d . . .
N4 N 0.72127(12) 0.88069(11) 0.25247(10) 0.0269(5) Uani 1 1 d . . .
C4 C 0.61746(15) 0.79496(13) -0.00004(12) 0.0298(6) Uani 1 1 d . . .
O5 O 0.65648(15) 0.61333(12) 0.66515(12) 0.0642(8) Uani 1 1 d . . .
N5 N 0.74924(12) 0.83962(10) 0.64957(10) 0.0264(5) Uani 1 1 d . . .
C5 C 0.58552(17) 0.73823(14) 0.00937(13) 0.0366(7) Uani 1 1 d . . .
O6 O 0.6973(2) 0.65621(15) 0.85813(15) 0.0855(10) Uani 1 1 d . . .
N6 N 0.69730(12) 0.94156(10) 0.65636(10) 0.0277(5) Uani 1 1 d . . .
C6 C 0.51051(17) 0.73758(17) -0.01535(15) 0.0460(8) Uani 1 1 d . . .
H6 H 0.4876 0.6997 -0.0092 0.055 Uiso 1 1 calc R . .
O7 O 0.89446(17) 0.67195(17) 0.83595(13) 0.0847(10) Uani 1 1 d . . .
N7 N 0.81119(12) 0.92690(10) 0.72643(10) 0.0284(5) Uani 1 1 d . . .
C7 C 0.46841(18) 0.79072(17) -0.04863(16) 0.0484(8) Uani 1 1 d . . .
H7 H 0.4172 0.7897 -0.0645 0.058 Uiso 1 1 calc R . .
O8 O 0.70483(14) 0.84029(12) 0.79607(11) 0.0560(6) Uani 1 1 d . . .
N8 N 0.75606(12) 0.70792(11) 0.61032(11) 0.0297(5) Uani 1 1 d . . .
C8 C 0.50175(17) 0.84524(16) -0.05850(15) 0.0455(8) Uani 1 1 d . . .
H8 H 0.4728 0.8815 -0.0821 0.055 Uiso 1 1 calc R . .
C9 C 0.57604(17) 0.84839(14) -0.03491(13) 0.0372(7) Uani 1 1 d . . .
C10 C 0.62973(19) 0.67725(16) 0.04343(16) 0.0480(8) Uani 1 1 d . . .
H10 H 0.6823 0.6892 0.0624 0.058 Uiso 1 1 calc R . .
C11 C 0.6161(3) 0.6221(2) -0.0058(2) 0.0775(13) Uani 1 1 d . . .
H11A H 0.5667 0.6052 -0.0208 0.116 Uiso 1 1 calc R . .
H11B H 0.6511 0.5868 0.0156 0.116 Uiso 1 1 calc R . .
H11C H 0.6216 0.6386 -0.0438 0.116 Uiso 1 1 calc R . .
C12 C 0.6151(3) 0.6553(2) 0.1000(2) 0.0829(15) Uani 1 1 d . . .
H12A H 0.6236 0.6920 0.1306 0.124 Uiso 1 1 calc R . .
H12B H 0.6477 0.6191 0.1235 0.124 Uiso 1 1 calc R . .
H12C H 0.5646 0.6408 0.0826 0.124 Uiso 1 1 calc R . .
C13 C 0.6102(2) 0.90738(16) -0.05073(18) 0.0580(10) Uani 1 1 d . . .
H13 H 0.6639 0.9054 -0.0219 0.070 Uiso 1 1 calc R . .
C14 C 0.5824(3) 0.97173(19) -0.0369(2) 0.0891(16) Uani 1 1 d . . .
H14A H 0.5310 0.9771 -0.0682 0.134 Uiso 1 1 calc R . .
H14B H 0.6104 1.0082 -0.0419 0.134 Uiso 1 1 calc R . .
H14C H 0.5879 0.9713 0.0084 0.134 Uiso 1 1 calc R . .
C15 C 0.5965(3) 0.9040(3) -0.1229(2) 0.1022(19) Uani 1 1 d . . .
H15A H 0.6166 0.8631 -0.1303 0.153 Uiso 1 1 calc R . .
H15B H 0.6199 0.9413 -0.1326 0.153 Uiso 1 1 calc R . .
H15C H 0.5441 0.9053 -0.1521 0.153 Uiso 1 1 calc R . .
C16 C 0.87651(15) 0.79763(13) 0.16125(12) 0.0294(6) Uani 1 1 d . . .
C17 C 0.88348(15) 0.74924(14) 0.20727(13) 0.0322(6) Uani 1 1 d . . .
C18 C 0.94778(17) 0.74797(15) 0.26626(14) 0.0390(7) Uani 1 1 d . . .
H18 H 0.9544 0.7154 0.2984 0.047 Uiso 1 1 calc R . .
C19 C 1.00197(17) 0.79332(17) 0.27866(15) 0.0440(8) Uani 1 1 d . . .
H19 H 1.0452 0.7920 0.3194 0.053 Uiso 1 1 calc R . .
C20 C 0.99377(16) 0.84035(16) 0.23247(14) 0.0403(7) Uani 1 1 d . . .
H20 H 1.0319 0.8708 0.2416 0.048 Uiso 1 1 calc R . .
C21 C 0.93086(15) 0.84441(14) 0.17269(13) 0.0326(6) Uani 1 1 d . . .
C22 C 0.82610(17) 0.69740(15) 0.19442(14) 0.0379(7) Uani 1 1 d . . .
H22 H 0.7810 0.7113 0.1547 0.045 Uiso 1 1 calc R . .
C23 C 0.8499(2) 0.63164(19) 0.1783(2) 0.0698(12) Uani 1 1 d . . .
H23A H 0.8603 0.6369 0.1405 0.105 Uiso 1 1 calc R . .
H23B H 0.8109 0.5995 0.1673 0.105 Uiso 1 1 calc R . .
H23C H 0.8937 0.6164 0.2168 0.105 Uiso 1 1 calc R . .
C24 C 0.8075(2) 0.69043(17) 0.25160(17) 0.0502(8) Uani 1 1 d . . .
H24A H 0.8502 0.6748 0.2908 0.075 Uiso 1 1 calc R . .
H24B H 0.7677 0.6590 0.2398 0.075 Uiso 1 1 calc R . .
H24C H 0.7925 0.7330 0.2612 0.075 Uiso 1 1 calc R . .
C25 C 0.92508(17) 0.89445(15) 0.12129(15) 0.0394(7) Uani 1 1 d . . .
H25 H 0.8734 0.8963 0.0866 0.047 Uiso 1 1 calc R . .
C26 C 0.9722(2) 0.8725(2) 0.08857(17) 0.0583(10) Uani 1 1 d . . .
H26A H 1.0230 0.8698 0.1221 0.087 Uiso 1 1 calc R . .
H26B H 0.9677 0.9043 0.0545 0.087 Uiso 1 1 calc R . .
H26C H 0.9559 0.8295 0.0682 0.087 Uiso 1 1 calc R . .
C27 C 0.9479(2) 0.96293(17) 0.15051(19) 0.0548(9) Uani 1 1 d . . .
H27A H 0.9214 0.9748 0.1755 0.082 Uiso 1 1 calc R . .
H27B H 0.9367 0.9946 0.1147 0.082 Uiso 1 1 calc R . .
H27C H 1.0002 0.9634 0.1801 0.082 Uiso 1 1 calc R . .
C28 C 0.88107(17) 0.88195(16) 0.33049(15) 0.0428(7) Uani 1 1 d . . .
H28A H 0.8894 0.8352 0.3267 0.064 Uiso 1 1 calc R . .
H28B H 0.9202 0.8993 0.3715 0.064 Uiso 1 1 calc R . .
H28C H 0.8803 0.9055 0.2925 0.064 Uiso 1 1 calc R . .
C29 C 0.78862(19) 0.83163(15) 0.39130(14) 0.0429(7) Uani 1 1 d . . .
H29A H 0.7424 0.8358 0.3934 0.064 Uiso 1 1 calc R . .
H29B H 0.8289 0.8393 0.4353 0.064 Uiso 1 1 calc R . .
H29C H 0.7927 0.7875 0.3764 0.064 Uiso 1 1 calc R . .
C30 C 0.78771(18) 0.97646(14) 0.36362(15) 0.0408(7) Uani 1 1 d . . .
H30A H 0.7871 1.0094 0.3320 0.061 Uiso 1 1 calc R . .
H30B H 0.8303 0.9834 0.4064 0.061 Uiso 1 1 calc R . .
H30C H 0.7435 0.9804 0.3691 0.061 Uiso 1 1 calc R . .
C31 C 0.63262(19) 0.76620(16) 0.25709(17) 0.0483(8) Uani 1 1 d . . .
H31A H 0.6548 0.7397 0.2351 0.072 Uiso 1 1 calc R . .
H31B H 0.5822 0.7522 0.2422 0.072 Uiso 1 1 calc R . .
H31C H 0.6599 0.7604 0.3051 0.072 Uiso 1 1 calc R . .
C32 C 0.57052(16) 0.86586(17) 0.14627(15) 0.0443(8) Uani 1 1 d . . .
H32A H 0.5725 0.9114 0.1337 0.066 Uiso 1 1 calc R . .
H32B H 0.5210 0.8554 0.1384 0.066 Uiso 1 1 calc R . .
H32C H 0.5846 0.8368 0.1197 0.066 Uiso 1 1 calc R . .
C33 C 0.60023(19) 0.90466(19) 0.28512(18) 0.0537(9) Uani 1 1 d . . .
H33A H 0.6313 0.8974 0.3324 0.080 Uiso 1 1 calc R . .
H33B H 0.5503 0.8918 0.2739 0.080 Uiso 1 1 calc R . .
H33C H 0.6013 0.9511 0.2748 0.080 Uiso 1 1 calc R . .
C34 C 0.76050(17) 0.98938(14) 0.09099(14) 0.0377(7) Uani 1 1 d . . .
C35 C 0.67124(19) 1.02406(14) 0.17254(15) 0.0426(7) Uani 1 1 d . . .
C36 C 0.7454(2) 1.09759(16) 0.13744(16) 0.0541(9) Uani 1 1 d . . .
C37 C 0.83446(19) 1.02682(16) 0.23633(15) 0.0436(8) Uani 1 1 d . . .
C38 C 0.75225(14) 0.89617(12) 0.67698(11) 0.0240(5) Uani 1 1 d . . .
C39 C 0.72199(17) 0.99893(13) 0.69230(14) 0.0352(6) Uani 1 1 d . . .
H39 H 0.6943 1.0376 0.6873 0.042 Uiso 1 1 calc R . .
C40 C 0.79171(17) 0.99004(14) 0.73529(13) 0.0362(7) Uani 1 1 d . . .
H40 H 0.8225 1.0213 0.7664 0.043 Uiso 1 1 calc R . .
C41 C 0.63080(15) 0.93410(13) 0.59590(14) 0.0320(6) Uani 1 1 d . . .
C42 C 0.56925(17) 0.91058(15) 0.59909(17) 0.0462(8) Uani 1 1 d . . .
C43 C 0.50809(19) 0.90159(17) 0.5392(2) 0.0577(10) Uani 1 1 d . . .
H43 H 0.4647 0.8858 0.5390 0.069 Uiso 1 1 calc R . .
C44 C 0.50871(19) 0.91504(17) 0.48017(19) 0.0596(11) Uani 1 1 d . . .
H44 H 0.4664 0.9069 0.4399 0.072 Uiso 1 1 calc R . .
C45 C 0.56991(19) 0.94028(18) 0.47834(16) 0.0513(9) Uani 1 1 d . . .
H45 H 0.5687 0.9504 0.4370 0.062 Uiso 1 1 calc R . .
C46 C 0.63346(17) 0.95105(15) 0.53684(14) 0.0388(7) Uani 1 1 d . . .
C47 C 0.56793(19) 0.8990(2) 0.6652(2) 0.0674(12) Uani 1 1 d . . .
H47 H 0.6194 0.8986 0.7005 0.081 Uiso 1 1 calc R . .
C48 C 0.5341(3) 0.8327(2) 0.6666(3) 0.0969(18) Uani 1 1 d . . .
H48A H 0.4851 0.8301 0.6297 0.145 Uiso 1 1 calc R . .
H48B H 0.5315 0.8280 0.7085 0.145 Uiso 1 1 calc R . .
H48C H 0.5641 0.7975 0.6626 0.145 Uiso 1 1 calc R . .
C49 C 0.5290(3) 0.9534(2) 0.68116(19) 0.0736(12) Uani 1 1 d . . .
H49A H 0.4777 0.9538 0.6483 0.110 Uiso 1 1 calc R . .
H49B H 0.5513 0.9955 0.6803 0.110 Uiso 1 1 calc R . .
H49C H 0.5325 0.9462 0.7253 0.110 Uiso 1 1 calc R . .
C50 C 0.69971(18) 0.98083(17) 0.53526(14) 0.0443(8) Uani 1 1 d . . .
H50 H 0.7386 0.9833 0.5820 0.053 Uiso 1 1 calc R . .
C51 C 0.7283(2) 0.9374(3) 0.49749(19) 0.0788(14) Uani 1 1 d . . .
H51A H 0.7427 0.8949 0.5196 0.118 Uiso 1 1 calc R . .
H51B H 0.7704 0.9584 0.4964 0.118 Uiso 1 1 calc R . .
H51C H 0.6901 0.9311 0.4522 0.118 Uiso 1 1 calc R . .
C52 C 0.6855(2) 1.0502(2) 0.5084(2) 0.0799(14) Uani 1 1 d . . .
H52A H 0.6480 1.0496 0.4622 0.120 Uiso 1 1 calc R . .
H52B H 0.7303 1.0688 0.5108 0.120 Uiso 1 1 calc R . .
H52C H 0.6689 1.0770 0.5347 0.120 Uiso 1 1 calc R . .
C53 C 0.88451(15) 0.90085(13) 0.75834(13) 0.0304(6) Uani 1 1 d . . .
C54 C 0.91394(16) 0.88319(13) 0.82535(13) 0.0351(6) Uani 1 1 d . . .
C55 C 0.98419(17) 0.85720(16) 0.85381(15) 0.0442(8) Uani 1 1 d . . .
H55 H 1.0056 0.8435 0.8987 0.053 Uiso 1 1 calc R . .
C56 C 1.02307(18) 0.85102(16) 0.81829(16) 0.0471(8) Uani 1 1 d . . .
H56 H 1.0705 0.8327 0.8387 0.057 Uiso 1 1 calc R . .
C57 C 0.99374(17) 0.87121(15) 0.75355(15) 0.0417(7) Uani 1 1 d . . .
H57 H 1.0217 0.8677 0.7300 0.050 Uiso 1 1 calc R . .
C58 C 0.92376(16) 0.89669(14) 0.72191(14) 0.0349(6) Uani 1 1 d . . .
C59 C 0.87582(18) 0.89586(15) 0.86748(13) 0.0406(7) Uani 1 1 d . . .
H59 H 0.8236 0.9052 0.8374 0.049 Uiso 1 1 calc R . .
C60 C 0.9090(2) 0.95664(16) 0.91091(15) 0.0537(9) Uani 1 1 d . . .
H60A H 0.9603 0.9484 0.9409 0.080 Uiso 1 1 calc R . .
H60B H 0.8829 0.9659 0.9368 0.080 Uiso 1 1 calc R . .
H60C H 0.9050 0.9943 0.8827 0.080 Uiso 1 1 calc R . .
C61 C 0.8795(2) 0.83751(16) 0.91153(15) 0.0525(9) Uani 1 1 d . . .
H61A H 0.8609 0.7982 0.8841 0.079 Uiso 1 1 calc R . .
H61B H 0.8498 0.8468 0.9342 0.079 Uiso 1 1 calc R . .
H61C H 0.9300 0.8303 0.9444 0.079 Uiso 1 1 calc R . .
C62 C 0.89334(17) 0.92287(15) 0.65133(14) 0.0399(7) Uani 1 1 d . . .
H62 H 0.8395 0.9162 0.6293 0.048 Uiso 1 1 calc R . .
C63 C 0.9245(3) 0.8887(2) 0.61000(19) 0.0756(13) Uani 1 1 d . . .
H63A H 0.9771 0.8955 0.6303 0.113 Uiso 1 1 calc R . .
H63B H 0.9022 0.9069 0.5651 0.113 Uiso 1 1 calc R . .
H63C H 0.9141 0.8417 0.6080 0.113 Uiso 1 1 calc R . .
C64 C 0.9081(2) 0.99598(19) 0.65278(18) 0.0635(11) Uani 1 1 d . . .
H64A H 0.8880 1.0183 0.6791 0.095 Uiso 1 1 calc R . .
H64B H 0.8853 1.0132 0.6075 0.095 Uiso 1 1 calc R . .
H64C H 0.9607 1.0035 0.6727 0.095 Uiso 1 1 calc R . .
C65 C 0.91347(18) 0.71116(19) 0.69343(18) 0.0566(10) Uani 1 1 d . . .
H65A H 0.9190 0.7529 0.6748 0.085 Uiso 1 1 calc R . .
H65B H 0.9581 0.6854 0.7078 0.085 Uiso 1 1 calc R . .
H65C H 0.9041 0.7196 0.7314 0.085 Uiso 1 1 calc R . .
C66 C 0.8344(2) 0.58110(17) 0.6621(2) 0.0678(12) Uani 1 1 d . . .
H66A H 0.8294 0.5849 0.7029 0.102 Uiso 1 1 calc R . .
H66B H 0.8798 0.5584 0.6715 0.102 Uiso 1 1 calc R . .
H66C H 0.7933 0.5562 0.6293 0.102 Uiso 1 1 calc R . .
C67 C 0.8500(2) 0.6573(2) 0.5540(2) 0.0732(13) Uani 1 1 d . . .
H67A H 0.8092 0.6336 0.5194 0.110 Uiso 1 1 calc R . .
H67B H 0.8952 0.6334 0.5651 0.110 Uiso 1 1 calc R . .
H67C H 0.8533 0.7011 0.5379 0.110 Uiso 1 1 calc R . .
C68 C 0.6575(2) 0.61392(15) 0.51152(16) 0.0553(10) Uani 1 1 d . . .
H68A H 0.6999 0.5937 0.5103 0.083 Uiso 1 1 calc R . .
H68B H 0.6156 0.6106 0.4678 0.083 Uiso 1 1 calc R . .
H68C H 0.6468 0.5912 0.5441 0.083 Uiso 1 1 calc R . .
C69 C 0.6852(2) 0.74817(18) 0.46816(16) 0.0582(10) Uani 1 1 d . . .
H69A H 0.7048 0.7919 0.4842 0.087 Uiso 1 1 calc R . .
H69B H 0.6371 0.7522 0.4301 0.087 Uiso 1 1 calc R . .
H69C H 0.7178 0.7247 0.4549 0.087 Uiso 1 1 calc R . .
C70 C 0.59942(16) 0.73844(16) 0.54409(15) 0.0414(7) Uani 1 1 d . . .
H70A H 0.5934 0.7156 0.5793 0.062 Uiso 1 1 calc R . .
H70B H 0.5550 0.7338 0.5023 0.062 Uiso 1 1 calc R . .
H70C H 0.6089 0.7850 0.5553 0.062 Uiso 1 1 calc R . .
C71 C 0.68986(19) 0.65286(16) 0.70299(15) 0.0463(8) Uani 1 1 d . . .
C72 C 0.7160(2) 0.67726(17) 0.82123(17) 0.0564(9) Uani 1 1 d . . .
C73 C 0.8353(2) 0.68906(17) 0.80678(15) 0.0514(9) Uani 1 1 d . . .
C74 C 0.71966(18) 0.79115(16) 0.78178(14) 0.0419(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
Ge1 N1 1.755(2) . ?
Ge1 N4 1.839(2) . ?
Ge1 Fe1 2.3026(5) . ?
Fe1 C36 1.783(3) . ?
Fe1 C35 1.786(4) . ?
Fe1 C37 1.787(3) . ?
Fe1 C34 1.788(3) . ?
Si1 N4 1.744(2) . ?
Si1 C31 1.869(3) . ?
Si1 C32 1.869(3) . ?
Si1 C33 1.872(3) . ?
O1 C34 1.148(3) . ?
N1 C1 1.296(3) . ?
C1 N3 1.378(3) . ?
C1 N2 1.381(3) . ?
Ge2 N5 1.752(2) . ?
Ge2 N8 1.835(2) . ?
Ge2 Fe2 2.3041(5) . ?
Fe2 C71 1.771(3) . ?
Fe2 C73 1.772(4) . ?
Fe2 C72 1.776(4) . ?
Fe2 C74 1.798(3) . ?
Si2 N4 1.751(2) . ?
Si2 C29 1.864(3) . ?
Si2 C30 1.866(3) . ?
Si2 C28 1.868(3) . ?
O2 C35 1.149(4) . ?
N2 C2 1.393(4) . ?
N2 C4 1.441(4) . ?
C2 C3 1.332(4) . ?
Si3 N8 1.740(2) . ?
Si3 C67 1.861(4) . ?
Si3 C66 1.867(4) . ?
Si3 C65 1.871(3) . ?
O3 C36 1.143(4) . ?
N3 C3 1.396(3) . ?
N3 C16 1.452(3) . ?
Si4 N8 1.748(2) . ?
Si4 C69 1.856(3) . ?
Si4 C70 1.861(3) . ?
Si4 C68 1.871(3) . ?
O4 C37 1.148(4) . ?
C4 C9 1.391(4) . ?
C4 C5 1.397(4) . ?
O5 C71 1.152(4) . ?
N5 C38 1.300(3) . ?
C5 C6 1.388(4) . ?
C5 C10 1.530(4) . ?
O6 C72 1.153(4) . ?
N6 C38 1.373(3) . ?
N6 C39 1.386(3) . ?
N6 C41 1.443(3) . ?
C6 C7 1.382(5) . ?
O7 C73 1.148(4) . ?
N7 C38 1.377(3) . ?
N7 C40 1.392(3) . ?
N7 C53 1.451(4) . ?
C7 C8 1.380(5) . ?
O8 C74 1.138(4) . ?
C8 C9 1.379(4) . ?
C9 C13 1.519(4) . ?
C10 C12 1.512(5) . ?
C10 C11 1.520(5) . ?
C13 C14 1.523(6) . ?
C13 C15 1.530(6) . ?
C16 C17 1.396(4) . ?
C16 C21 1.406(4) . ?
C17 C18 1.394(4) . ?
C17 C22 1.516(4) . ?
C18 C19 1.380(4) . ?
C19 C20 1.374(5) . ?
C20 C21 1.391(4) . ?
C21 C25 1.514(4) . ?
C22 C24 1.517(4) . ?
C22 C23 1.530(5) . ?
C25 C27 1.528(4) . ?
C25 C26 1.533(5) . ?
C39 C40 1.336(4) . ?
C41 C42 1.391(4) . ?
C41 C46 1.408(4) . ?
C42 C43 1.385(5) . ?
C42 C47 1.529(5) . ?
C43 C44 1.372(6) . ?
C44 C45 1.383(5) . ?
C45 C46 1.397(4) . ?
C46 C50 1.513(5) . ?
C47 C49 1.509(6) . ?
C47 C48 1.532(6) . ?
C50 C52 1.517(5) . ?
C50 C51 1.524(5) . ?
C53 C58 1.398(4) . ?
C53 C54 1.404(4) . ?
C54 C55 1.398(4) . ?
C54 C59 1.510(4) . ?
C55 C56 1.377(5) . ?
C56 C57 1.373(4) . ?
C57 C58 1.391(4) . ?
C58 C62 1.527(4) . ?
C59 C61 1.535(4) . ?
C59 C60 1.539(4) . ?
C62 C64 1.521(5) . ?
C62 C63 1.525(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ge1 N4 104.87(10) . . ?
N1 Ge1 Fe1 131.97(7) . . ?
N4 Ge1 Fe1 121.69(7) . . ?
C36 Fe1 C35 89.75(16) . . ?
C36 Fe1 C37 93.50(16) . . ?
C35 Fe1 C37 114.61(14) . . ?
C36 Fe1 C34 90.10(14) . . ?
C35 Fe1 C34 129.07(14) . . ?
C37 Fe1 C34 116.23(15) . . ?
C36 Fe1 Ge1 170.48(14) . . ?
C35 Fe1 Ge1 83.59(10) . . ?
C37 Fe1 Ge1 95.44(10) . . ?
C34 Fe1 Ge1 88.85(9) . . ?
N4 Si1 C31 112.25(14) . . ?
N4 Si1 C32 110.19(12) . . ?
C31 Si1 C32 108.29(16) . . ?
N4 Si1 C33 109.38(14) . . ?
C31 Si1 C33 108.61(17) . . ?
C32 Si1 C33 108.02(16) . . ?
C1 N1 Ge1 136.12(19) . . ?
N1 C1 N3 128.1(2) . . ?
N1 C1 N2 125.9(2) . . ?
N3 C1 N2 105.6(2) . . ?
N5 Ge2 N8 105.54(10) . . ?
N5 Ge2 Fe2 132.89(7) . . ?
N8 Ge2 Fe2 120.87(7) . . ?
C71 Fe2 C73 112.77(17) . . ?
C71 Fe2 C72 91.15(16) . . ?
C73 Fe2 C72 96.20(18) . . ?
C71 Fe2 C74 131.05(16) . . ?
C73 Fe2 C74 115.86(16) . . ?
C72 Fe2 C74 89.03(15) . . ?
C71 Fe2 Ge2 83.42(10) . . ?
C73 Fe2 Ge2 94.34(11) . . ?
C72 Fe2 Ge2 169.36(14) . . ?
C74 Fe2 Ge2 87.68(10) . . ?
N4 Si2 C29 111.01(13) . . ?
N4 Si2 C30 111.36(13) . . ?
C29 Si2 C30 108.26(14) . . ?
N4 Si2 C28 109.44(12) . . ?
C29 Si2 C28 106.94(15) . . ?
C30 Si2 C28 109.72(15) . . ?
C1 N2 C2 108.9(2) . . ?
C1 N2 C4 124.7(2) . . ?
C2 N2 C4 125.4(2) . . ?
C3 C2 N2 108.5(2) . . ?
N8 Si3 C67 110.06(16) . . ?
N8 Si3 C66 112.31(16) . . ?
C67 Si3 C66 109.4(2) . . ?
N8 Si3 C65 108.31(14) . . ?
C67 Si3 C65 108.43(19) . . ?
C66 Si3 C65 108.27(18) . . ?
C1 N3 C3 109.4(2) . . ?
C1 N3 C16 125.2(2) . . ?
C3 N3 C16 124.3(2) . . ?
C2 C3 N3 107.7(3) . . ?
N8 Si4 C69 111.97(15) . . ?
N8 Si4 C70 109.65(12) . . ?
C69 Si4 C70 106.78(16) . . ?
N8 Si4 C68 109.22(13) . . ?
C69 Si4 C68 109.95(17) . . ?
C70 Si4 C68 109.20(17) . . ?
Si1 N4 Si2 124.33(12) . . ?
Si1 N4 Ge1 119.31(12) . . ?
Si2 N4 Ge1 116.05(12) . . ?
C9 C4 C5 121.7(3) . . ?
C9 C4 N2 120.1(2) . . ?
C5 C4 N2 118.1(2) . . ?
C38 N5 Ge2 133.75(18) . . ?
C6 C5 C4 117.7(3) . . ?
C6 C5 C10 119.8(3) . . ?
C4 C5 C10 122.5(3) . . ?
C38 N6 C39 110.1(2) . . ?
C38 N6 C41 122.4(2) . . ?
C39 N6 C41 125.9(2) . . ?
C7 C6 C5 121.6(3) . . ?
C38 N7 C40 109.5(2) . . ?
C38 N7 C53 125.2(2) . . ?
C40 N7 C53 124.9(2) . . ?
C8 C7 C6 119.1(3) . . ?
Si3 N8 Si4 124.25(13) . . ?
Si3 N8 Ge2 117.02(12) . . ?
Si4 N8 Ge2 118.61(13) . . ?
C9 C8 C7 121.6(3) . . ?
C8 C9 C4 118.3(3) . . ?
C8 C9 C13 120.0(3) . . ?
C4 C9 C13 121.6(3) . . ?
C12 C10 C11 111.2(3) . . ?
C12 C10 C5 111.5(3) . . ?
C11 C10 C5 111.3(3) . . ?
C9 C13 C14 112.1(4) . . ?
C9 C13 C15 109.6(3) . . ?
C14 C13 C15 110.8(4) . . ?
C17 C16 C21 122.7(3) . . ?
C17 C16 N3 118.2(2) . . ?
C21 C16 N3 119.1(2) . . ?
C18 C17 C16 117.4(3) . . ?
C18 C17 C22 119.6(3) . . ?
C16 C17 C22 122.9(2) . . ?
C19 C18 C17 121.0(3) . . ?
C20 C19 C18 120.4(3) . . ?
C19 C20 C21 121.5(3) . . ?
C20 C21 C16 117.0(3) . . ?
C20 C21 C25 120.2(3) . . ?
C16 C21 C25 122.6(2) . . ?
C17 C22 C24 112.3(3) . . ?
C17 C22 C23 110.6(3) . . ?
C24 C22 C23 110.8(3) . . ?
C21 C25 C27 112.5(3) . . ?
C21 C25 C26 109.2(3) . . ?
C27 C25 C26 109.8(3) . . ?
O1 C34 Fe1 176.6(3) . . ?
O2 C35 Fe1 177.6(3) . . ?
O3 C36 Fe1 179.1(4) . . ?
O4 C37 Fe1 176.7(3) . . ?
N5 C38 N6 125.7(2) . . ?
N5 C38 N7 128.9(2) . . ?
N6 C38 N7 105.0(2) . . ?
C40 C39 N6 107.6(2) . . ?
C39 C40 N7 107.9(2) . . ?
C42 C41 C46 124.4(3) . . ?
C42 C41 N6 119.1(3) . . ?
C46 C41 N6 116.5(3) . . ?
C43 C42 C41 116.3(3) . . ?
C43 C42 C47 121.8(3) . . ?
C41 C42 C47 121.8(3) . . ?
C44 C43 C42 121.5(3) . . ?
C43 C44 C45 121.1(3) . . ?
C44 C45 C46 120.5(3) . . ?
C45 C46 C41 116.1(3) . . ?
C45 C46 C50 120.8(3) . . ?
C41 C46 C50 123.2(3) . . ?
C49 C47 C42 111.7(3) . . ?
C49 C47 C48 110.3(3) . . ?
C42 C47 C48 111.6(4) . . ?
C46 C50 C52 111.9(3) . . ?
C46 C50 C51 111.3(3) . . ?
C52 C50 C51 111.8(3) . . ?
C58 C53 C54 122.8(3) . . ?
C58 C53 N7 118.8(2) . . ?
C54 C53 N7 118.4(3) . . ?
C55 C54 C53 116.5(3) . . ?
C55 C54 C59 120.2(3) . . ?
C53 C54 C59 123.1(3) . . ?
C56 C55 C54 121.5(3) . . ?
C57 C56 C55 120.4(3) . . ?
C56 C57 C58 121.0(3) . . ?
C57 C58 C53 117.6(3) . . ?
C57 C58 C62 120.6(3) . . ?
C53 C58 C62 121.7(3) . . ?
C54 C59 C61 113.1(3) . . ?
C54 C59 C60 109.5(3) . . ?
C61 C59 C60 109.5(2) . . ?
C64 C62 C63 109.0(3) . . ?
C64 C62 C58 109.8(3) . . ?
C63 C62 C58 113.3(3) . . ?
O5 C71 Fe2 177.9(3) . . ?
O6 C72 Fe2 178.2(4) . . ?
O7 C73 Fe2 176.7(4) . . ?
O8 C74 Fe2 176.5(3) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        67.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.057
####################################################################### 
# 
# 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_g:\xraypa~2\cu-905~1\cu-905
_database_code_depnum_ccdc_archive 'CCDC 1054432'
_audit_update_record             
;
2015-03-16 deposited with the CCDC.
2015-05-13 downloaded from the CCDC.
;

_audit_creation_method           
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H54 B F15 Ge N4 Si2'
_chemical_formula_weight         1147.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge -1.0885 0.8855 '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                   11.9070(4)
_cell_length_b                   14.4773(4)
_cell_length_c                   16.6752(5)
_cell_angle_alpha                76.511(2)
_cell_angle_beta                 72.772(3)
_cell_angle_gamma                88.005(2)
_cell_volume                     2667.97(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    11235
_cell_measurement_theta_min      2.8490
_cell_measurement_theta_max      73.3840

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.416
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.062
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1176
_exptl_absorpt_coefficient_mu    2.021
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.64546
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17356
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.85
_diffrn_reflns_theta_max         67.49
_reflns_number_total             9601
_reflns_number_gt                8844
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_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)+(0.1000P)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         9601
_refine_ls_number_parameters     681
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.1284
_refine_ls_wR_factor_gt          0.1191
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_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 0.306897(16) 0.312488(14) 0.146655(13) 0.02529(9) Uani 1 1 d . . .
Si1 Si 0.31743(4) 0.32113(3) 0.30449(3) 0.02373(12) Uani 1 1 d . . .
F1 F -0.04818(9) 0.05191(8) -0.12508(8) 0.0366(3) Uani 1 1 d . . .
N1 N 0.41576(12) 0.28085(10) 0.21708(9) 0.0207(3) Uani 1 1 d . . .
C1 C 0.50386(14) 0.22080(11) 0.21036(10) 0.0186(3) Uani 1 1 d . . .
B1 B 0.13847(17) 0.17496(13) -0.25575(12) 0.0224(4) Uani 1 1 d . . .
Si2 Si 0.07296(4) 0.38490(4) 0.26718(3) 0.02753(13) Uani 1 1 d . . .
F2 F -0.13937(11) 0.05160(9) 0.03942(8) 0.0426(3) Uani 1 1 d . . .
N2 N 0.59571(11) 0.21587(9) 0.24366(9) 0.0195(3) Uani 1 1 d . . .
C2 C 0.66634(15) 0.14173(12) 0.22063(11) 0.0232(3) Uani 1 1 d . . .
H2 H 0.7363 0.1233 0.2356 0.028 Uiso 1 1 calc R . .
F3 F -0.06396(13) 0.18294(11) 0.10799(8) 0.0514(3) Uani 1 1 d . . .
N3 N 0.51722(12) 0.15033(10) 0.16745(9) 0.0217(3) Uani 1 1 d . . .
C3 C 0.61786(15) 0.10112(12) 0.17360(11) 0.0250(3) Uani 1 1 d . . .
H3 H 0.6468 0.0487 0.1492 0.030 Uiso 1 1 calc R . .
F4 F 0.09519(13) 0.32238(11) 0.00145(9) 0.0550(4) Uani 1 1 d . . .
N4 N 0.21696(13) 0.34522(11) 0.24607(10) 0.0263(3) Uani 1 1 d . . .
C4 C 0.62584(13) 0.28438(12) 0.28540(11) 0.0212(3) Uani 1 1 d . . .
F5 F 0.18261(11) 0.32836(8) -0.16483(8) 0.0433(3) Uani 1 1 d . . .
C5 C 0.66514(14) 0.37564(12) 0.23464(12) 0.0251(4) Uani 1 1 d . . .
F6 F 0.20765(9) 0.33925(8) -0.41963(7) 0.0300(2) Uani 1 1 d . . .
C6 C 0.69476(16) 0.44049(13) 0.27621(14) 0.0314(4) Uani 1 1 d . . .
H6 H 0.7198 0.5036 0.2446 0.038 Uiso 1 1 calc R . .
F7 F 0.41295(10) 0.42989(8) -0.48627(7) 0.0319(2) Uani 1 1 d . . .
C7 C 0.68800(16) 0.41399(13) 0.36269(14) 0.0316(4) Uani 1 1 d . . .
H7 H 0.7078 0.4592 0.3899 0.038 Uiso 1 1 calc R . .
F8 F 0.58460(9) 0.39413(8) -0.40523(7) 0.0320(2) Uani 1 1 d . . .
C8 C 0.65280(15) 0.32247(13) 0.41009(12) 0.0271(4) Uani 1 1 d . . .
H8 H 0.6502 0.3055 0.4692 0.033 Uiso 1 1 calc R . .
F9 F 0.54272(10) 0.25662(9) -0.25617(8) 0.0383(3) Uani 1 1 d . . .
C9 C 0.62089(14) 0.25430(12) 0.37267(11) 0.0229(3) Uani 1 1 d . . .
F10 F 0.33977(10) 0.15753(8) -0.19075(7) 0.0360(3) Uani 1 1 d . . .
C10 C 0.68267(17) 0.40330(13) 0.13780(13) 0.0317(4) Uani 1 1 d . . .
H10 H 0.6471 0.3511 0.1220 0.038 Uiso 1 1 calc R . .
F11 F -0.05105(12) 0.31763(9) -0.23127(9) 0.0464(3) Uani 1 1 d . . .
C11 C 0.8148(2) 0.4118(2) 0.08911(16) 0.0601(7) Uani 1 1 d . . .
H11A H 0.8258 0.4212 0.0271 0.090 Uiso 1 1 calc R . .
H11B H 0.8525 0.3535 0.1096 0.090 Uiso 1 1 calc R . .
H11C H 0.8504 0.4662 0.0996 0.090 Uiso 1 1 calc R . .
F12 F -0.21211(12) 0.35558(10) -0.31279(11) 0.0572(4) Uani 1 1 d . . .
C12 C 0.6247(3) 0.4944(2) 0.10949(18) 0.0612(7) Uani 1 1 d . . .
H12A H 0.5405 0.4886 0.1409 0.092 Uiso 1 1 calc R . .
H12B H 0.6351 0.5065 0.0473 0.092 Uiso 1 1 calc R . .
H12C H 0.6608 0.5472 0.1218 0.092 Uiso 1 1 calc R . .
F13 F -0.20887(13) 0.27087(12) -0.44385(11) 0.0604(4) Uani 1 1 d . . .
C13 C 0.59158(16) 0.15250(12) 0.42473(11) 0.0264(4) Uani 1 1 d . . .
H13 H 0.5523 0.1189 0.3937 0.032 Uiso 1 1 calc R . .
F14 F -0.03986(14) 0.14586(11) -0.48856(9) 0.0569(4) Uani 1 1 d . . .
C14 C 0.70605(18) 0.10144(14) 0.43045(13) 0.0351(4) Uani 1 1 d . . .
H14A H 0.7576 0.1031 0.3721 0.053 Uiso 1 1 calc R . .
H14B H 0.6869 0.0352 0.4625 0.053 Uiso 1 1 calc R . .
H14C H 0.7462 0.1336 0.4604 0.053 Uiso 1 1 calc R . .
F15 F 0.12037(11) 0.10406(9) -0.40603(8) 0.0429(3) Uani 1 1 d . . .
C15 C 0.5085(2) 0.14499(15) 0.51667(13) 0.0386(5) Uani 1 1 d . . .
H15A H 0.5480 0.1732 0.5497 0.058 Uiso 1 1 calc R . .
H15B H 0.4880 0.0780 0.5453 0.058 Uiso 1 1 calc R . .
H15C H 0.4368 0.1791 0.5136 0.058 Uiso 1 1 calc R . .
C16 C 0.44374(15) 0.13699(12) 0.11654(12) 0.0233(3) Uani 1 1 d . . .
C17 C 0.33263(16) 0.09150(13) 0.15888(13) 0.0288(4) Uani 1 1 d . . .
C18 C 0.26179(19) 0.08481(14) 0.10679(16) 0.0397(5) Uani 1 1 d . . .
H18 H 0.1853 0.0558 0.1328 0.048 Uiso 1 1 calc R . .
C19 C 0.3007(2) 0.11944(15) 0.01862(15) 0.0416(5) Uani 1 1 d . . .
H19 H 0.2509 0.1134 -0.0152 0.050 Uiso 1 1 calc R . .
C20 C 0.41140(19) 0.16303(15) -0.02149(14) 0.0356(4) Uani 1 1 d . . .
H20 H 0.4371 0.1858 -0.0825 0.043 Uiso 1 1 calc R . .
C21 C 0.48513(16) 0.17370(13) 0.02697(12) 0.0279(4) Uani 1 1 d . . .
C22 C 0.29479(17) 0.04887(13) 0.25520(13) 0.0332(4) Uani 1 1 d . . .
H22 H 0.3316 0.0892 0.2825 0.040 Uiso 1 1 calc R . .
C23 C 0.1615(2) 0.04764(18) 0.29627(17) 0.0505(6) Uani 1 1 d . . .
H23A H 0.1322 0.1109 0.2785 0.076 Uiso 1 1 calc R . .
H23B H 0.1432 0.0300 0.3593 0.076 Uiso 1 1 calc R . .
H23C H 0.1236 0.0012 0.2773 0.076 Uiso 1 1 calc R . .
C24 C 0.3403(2) -0.05132(16) 0.27524(16) 0.0468(5) Uani 1 1 d . . .
H24A H 0.3066 -0.0924 0.2485 0.070 Uiso 1 1 calc R . .
H24B H 0.3172 -0.0768 0.3379 0.070 Uiso 1 1 calc R . .
H24C H 0.4263 -0.0490 0.2522 0.070 Uiso 1 1 calc R . .
C25 C 0.60484(17) 0.22469(14) -0.01781(12) 0.0319(4) Uani 1 1 d . . .
H25 H 0.6453 0.2232 0.0271 0.038 Uiso 1 1 calc R . .
C26 C 0.5923(2) 0.32895(17) -0.05982(17) 0.0507(6) Uani 1 1 d . . .
H26A H 0.5502 0.3324 -0.1028 0.076 Uiso 1 1 calc R . .
H26B H 0.6706 0.3597 -0.0882 0.076 Uiso 1 1 calc R . .
H26C H 0.5482 0.3615 -0.0154 0.076 Uiso 1 1 calc R . .
C27 C 0.6815(2) 0.1741(2) -0.08439(16) 0.0511(6) Uani 1 1 d . . .
H27A H 0.6890 0.1077 -0.0563 0.077 Uiso 1 1 calc R . .
H27B H 0.7596 0.2057 -0.1093 0.077 Uiso 1 1 calc R . .
H27C H 0.6450 0.1763 -0.1303 0.077 Uiso 1 1 calc R . .
C28 C 0.36854(17) 0.42785(15) 0.32781(15) 0.0371(5) Uani 1 1 d . . .
H28A H 0.3892 0.4790 0.2752 0.056 Uiso 1 1 calc R . .
H28B H 0.4379 0.4131 0.3480 0.056 Uiso 1 1 calc R . .
H28C H 0.3058 0.4482 0.3726 0.056 Uiso 1 1 calc R . .
C29 C 0.2719(2) 0.22356(17) 0.40269(13) 0.0416(5) Uani 1 1 d . . .
H29A H 0.2294 0.2496 0.4521 0.062 Uiso 1 1 calc R . .
H29B H 0.3417 0.1918 0.4137 0.062 Uiso 1 1 calc R . .
H29C H 0.2203 0.1776 0.3944 0.062 Uiso 1 1 calc R . .
C30 C 0.06576(18) 0.48059(15) 0.17305(15) 0.0403(5) Uani 1 1 d . . .
H30A H 0.1239 0.5314 0.1633 0.060 Uiso 1 1 calc R . .
H30B H -0.0132 0.5062 0.1845 0.060 Uiso 1 1 calc R . .
H30C H 0.0828 0.4546 0.1216 0.060 Uiso 1 1 calc R . .
C31 C -0.02796(17) 0.28367(15) 0.28000(16) 0.0395(5) Uani 1 1 d . . .
H31A H -0.0044 0.2591 0.2277 0.059 Uiso 1 1 calc R . .
H31B H -0.1087 0.3054 0.2894 0.059 Uiso 1 1 calc R . .
H31C H -0.0240 0.2332 0.3297 0.059 Uiso 1 1 calc R . .
C32 C 0.03395(19) 0.42861(19) 0.36826(15) 0.0463(5) Uani 1 1 d . . .
H32A H 0.0416 0.3772 0.4162 0.069 Uiso 1 1 calc R . .
H32B H -0.0473 0.4494 0.3810 0.069 Uiso 1 1 calc R . .
H32C H 0.0871 0.4822 0.3608 0.069 Uiso 1 1 calc R . .
C33 C 0.07825(14) 0.18649(12) -0.15507(11) 0.0229(3) Uani 1 1 d . . .
C34 C -0.00711(15) 0.12034(12) -0.09768(12) 0.0254(4) Uani 1 1 d . . .
C35 C -0.05685(15) 0.11881(13) -0.01098(12) 0.0300(4) Uani 1 1 d . . .
C36 C -0.02108(17) 0.18594(15) 0.02321(12) 0.0334(4) Uani 1 1 d . . .
C37 C 0.06037(17) 0.25474(14) -0.03082(13) 0.0332(4) Uani 1 1 d . . .
C38 C 0.10597(16) 0.25487(13) -0.11719(12) 0.0282(4) Uani 1 1 d . . .
C39 C 0.26103(14) 0.24125(12) -0.30102(11) 0.0223(3) Uani 1 1 d . . .
C40 C 0.28791(14) 0.31285(12) -0.37604(11) 0.0217(3) Uani 1 1 d . . .
C41 C 0.39409(15) 0.36367(12) -0.41231(11) 0.0242(3) Uani 1 1 d . . .
C42 C 0.48117(15) 0.34533(12) -0.37208(11) 0.0234(3) Uani 1 1 d . . .
C43 C 0.45949(15) 0.27489(13) -0.29716(12) 0.0257(4) Uani 1 1 d . . .
C44 C 0.35326(16) 0.22492(13) -0.26503(11) 0.0257(4) Uani 1 1 d . . .
C45 C 0.04145(14) 0.20427(12) -0.31021(11) 0.0233(3) Uani 1 1 d . . .
C46 C -0.04547(17) 0.26958(13) -0.29288(13) 0.0305(4) Uani 1 1 d . . .
C47 C -0.12957(17) 0.29265(14) -0.33491(15) 0.0367(5) Uani 1 1 d . . .
C48 C -0.12783(18) 0.25039(15) -0.40179(15) 0.0408(5) Uani 1 1 d . . .
C49 C -0.04317(19) 0.18687(15) -0.42345(13) 0.0357(4) Uani 1 1 d . . .
C50 C 0.03889(16) 0.16558(13) -0.37808(12) 0.0297(4) Uani 1 1 d . . .
C51 C 0.17554(16) 0.06393(12) -0.25212(12) 0.0270(4) Uani 1 1 d . . .
H51A H 0.2385 0.0607 -0.3047 0.040 Uiso 1 1 calc R . .
H51B H 0.1070 0.0254 -0.2478 0.040 Uiso 1 1 calc R . .
H51C H 0.2033 0.0395 -0.2016 0.040 Uiso 1 1 calc R . .


_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 N4 1.8437(15) . ?
Ge1 N1 1.9694(14) . ?
Ge1 Si1 2.7034(5) . ?
Si1 N4 1.7332(16) . ?
Si1 N1 1.7814(14) . ?
Si1 C28 1.8426(19) . ?
Si1 C29 1.849(2) . ?
F1 C34 1.344(2) . ?
N1 C1 1.335(2) . ?
C1 N2 1.358(2) . ?
C1 N3 1.357(2) . ?
B1 C51 1.644(2) . ?
B1 C39 1.652(2) . ?
B1 C45 1.657(2) . ?
B1 C33 1.664(2) . ?
Si2 N4 1.7499(15) . ?
Si2 C30 1.857(2) . ?
Si2 C31 1.861(2) . ?
Si2 C32 1.863(2) . ?
F2 C35 1.347(2) . ?
N2 C2 1.395(2) . ?
N2 C4 1.446(2) . ?
C2 C3 1.342(2) . ?
F3 C36 1.344(2) . ?
N3 C3 1.390(2) . ?
N3 C16 1.432(2) . ?
F4 C37 1.351(2) . ?
C4 C9 1.402(2) . ?
C4 C5 1.403(2) . ?
F5 C38 1.356(2) . ?
C5 C6 1.399(3) . ?
C5 C10 1.522(3) . ?
F6 C40 1.358(2) . ?
C6 C7 1.381(3) . ?
F7 C41 1.338(2) . ?
C7 C8 1.382(3) . ?
F8 C42 1.3403(19) . ?
C8 C9 1.401(2) . ?
F9 C43 1.348(2) . ?
C9 C13 1.519(2) . ?
F10 C44 1.357(2) . ?
C10 C12 1.509(3) . ?
C10 C11 1.536(3) . ?
F11 C46 1.354(2) . ?
F12 C47 1.346(2) . ?
F13 C48 1.340(2) . ?
C13 C15 1.540(3) . ?
C13 C14 1.545(3) . ?
F14 C49 1.344(2) . ?
F15 C50 1.348(2) . ?
C16 C21 1.403(3) . ?
C16 C17 1.405(3) . ?
C17 C18 1.398(3) . ?
C17 C22 1.514(3) . ?
C18 C19 1.377(3) . ?
C19 C20 1.387(3) . ?
C20 C21 1.391(3) . ?
C21 C25 1.523(3) . ?
C22 C23 1.530(3) . ?
C22 C24 1.528(3) . ?
C25 C26 1.531(3) . ?
C25 C27 1.528(3) . ?
C33 C34 1.389(2) . ?
C33 C38 1.388(2) . ?
C34 C35 1.386(3) . ?
C35 C36 1.372(3) . ?
C36 C37 1.370(3) . ?
C37 C38 1.380(3) . ?
C39 C40 1.387(2) . ?
C39 C44 1.389(2) . ?
C40 C41 1.382(2) . ?
C41 C42 1.380(3) . ?
C42 C43 1.379(3) . ?
C43 C44 1.375(3) . ?
C45 C50 1.383(3) . ?
C45 C46 1.390(3) . ?
C46 C47 1.374(3) . ?
C47 C48 1.386(3) . ?
C48 C49 1.366(3) . ?
C49 C50 1.389(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Ge1 N1 80.54(6) . . ?
N4 Ge1 Si1 39.40(5) . . ?
N1 Ge1 Si1 41.19(4) . . ?
N4 Si1 N1 89.13(7) . . ?
N4 Si1 C28 113.19(9) . . ?
N1 Si1 C28 115.45(8) . . ?
N4 Si1 C29 115.03(9) . . ?
N1 Si1 C29 111.09(9) . . ?
C28 Si1 C29 111.35(11) . . ?
N4 Si1 Ge1 42.46(5) . . ?
N1 Si1 Ge1 46.72(5) . . ?
C28 Si1 Ge1 123.53(8) . . ?
C29 Si1 Ge1 125.11(8) . . ?
C1 N1 Si1 134.31(12) . . ?
C1 N1 Ge1 129.34(11) . . ?
Si1 N1 Ge1 92.09(6) . . ?
N1 C1 N2 128.84(14) . . ?
N1 C1 N3 124.91(15) . . ?
N2 C1 N3 106.25(13) . . ?
C51 B1 C39 106.85(14) . . ?
C51 B1 C45 110.83(14) . . ?
C39 B1 C45 111.93(14) . . ?
C51 B1 C33 108.34(14) . . ?
C39 B1 C33 109.92(13) . . ?
C45 B1 C33 108.90(13) . . ?
N4 Si2 C30 107.88(9) . . ?
N4 Si2 C31 108.47(8) . . ?
C30 Si2 C31 109.58(10) . . ?
N4 Si2 C32 109.34(9) . . ?
C30 Si2 C32 111.49(11) . . ?
C31 Si2 C32 110.00(11) . . ?
C1 N2 C2 109.15(13) . . ?
C1 N2 C4 125.69(13) . . ?
C2 N2 C4 124.59(13) . . ?
C3 C2 N2 107.74(14) . . ?
C1 N3 C3 109.93(14) . . ?
C1 N3 C16 123.59(14) . . ?
C3 N3 C16 126.18(14) . . ?
C2 C3 N3 106.93(14) . . ?
Si1 N4 Si2 134.66(9) . . ?
Si1 N4 Ge1 98.14(7) . . ?
Si2 N4 Ge1 127.18(9) . . ?
C9 C4 C5 123.77(15) . . ?
C9 C4 N2 118.28(14) . . ?
C5 C4 N2 117.83(15) . . ?
C6 C5 C4 116.84(17) . . ?
C6 C5 C10 120.26(16) . . ?
C4 C5 C10 122.81(15) . . ?
C7 C6 C5 120.87(17) . . ?
C8 C7 C6 120.78(16) . . ?
C7 C8 C9 121.28(17) . . ?
C4 C9 C8 116.39(16) . . ?
C4 C9 C13 123.64(14) . . ?
C8 C9 C13 119.83(16) . . ?
C12 C10 C5 113.24(18) . . ?
C12 C10 C11 109.9(2) . . ?
C5 C10 C11 109.66(17) . . ?
C9 C13 C15 113.33(15) . . ?
C9 C13 C14 109.77(15) . . ?
C15 C13 C14 109.05(16) . . ?
C21 C16 C17 123.48(16) . . ?
C21 C16 N3 117.88(15) . . ?
C17 C16 N3 118.58(16) . . ?
C18 C17 C16 116.36(18) . . ?
C18 C17 C22 122.34(17) . . ?
C16 C17 C22 121.26(16) . . ?
C19 C18 C17 121.35(19) . . ?
C18 C19 C20 120.98(18) . . ?
C19 C20 C21 120.4(2) . . ?
C20 C21 C16 117.37(18) . . ?
C20 C21 C25 119.75(18) . . ?
C16 C21 C25 122.88(16) . . ?
C17 C22 C23 113.10(19) . . ?
C17 C22 C24 110.77(17) . . ?
C23 C22 C24 110.17(18) . . ?
C21 C25 C26 111.38(17) . . ?
C21 C25 C27 111.20(17) . . ?
C26 C25 C27 110.62(19) . . ?
C34 C33 C38 112.63(15) . . ?
C34 C33 B1 119.74(15) . . ?
C38 C33 B1 127.58(15) . . ?
F1 C34 C35 115.07(15) . . ?
F1 C34 C33 120.21(16) . . ?
C35 C34 C33 124.71(16) . . ?
F2 C35 C36 120.26(17) . . ?
F2 C35 C34 120.19(17) . . ?
C36 C35 C34 119.54(17) . . ?
F3 C36 C37 121.12(18) . . ?
F3 C36 C35 120.48(18) . . ?
C37 C36 C35 118.39(17) . . ?
F4 C37 C36 119.21(17) . . ?
F4 C37 C38 120.57(17) . . ?
C36 C37 C38 120.22(17) . . ?
F5 C38 C37 114.86(16) . . ?
F5 C38 C33 120.76(16) . . ?
C37 C38 C33 124.38(17) . . ?
C40 C39 C44 112.70(15) . . ?
C40 C39 B1 127.52(15) . . ?
C44 C39 B1 119.73(15) . . ?
F6 C40 C41 114.37(15) . . ?
F6 C40 C39 120.91(14) . . ?
C41 C40 C39 124.71(16) . . ?
F7 C41 C42 120.03(15) . . ?
F7 C41 C40 120.35(16) . . ?
C42 C41 C40 119.61(16) . . ?
F8 C42 C43 120.71(16) . . ?
F8 C42 C41 120.99(16) . . ?
C43 C42 C41 118.30(15) . . ?
F9 C43 C44 121.05(16) . . ?
F9 C43 C42 119.31(15) . . ?
C44 C43 C42 119.65(16) . . ?
F10 C44 C43 115.36(16) . . ?
F10 C44 C39 119.61(15) . . ?
C43 C44 C39 124.99(17) . . ?
C50 C45 C46 112.93(16) . . ?
C50 C45 B1 123.03(15) . . ?
C46 C45 B1 124.04(15) . . ?
F11 C46 C47 114.47(17) . . ?
F11 C46 C45 120.28(16) . . ?
C47 C46 C45 125.24(18) . . ?
F12 C47 C46 121.30(19) . . ?
F12 C47 C48 119.91(18) . . ?
C46 C47 C48 118.79(19) . . ?
F13 C48 C49 120.6(2) . . ?
F13 C48 C47 120.4(2) . . ?
C49 C48 C47 119.05(18) . . ?
F14 C49 C48 119.71(19) . . ?
F14 C49 C50 120.7(2) . . ?
C48 C49 C50 119.61(19) . . ?
F15 C50 C45 120.76(16) . . ?
F15 C50 C49 114.88(17) . . ?
C45 C50 C49 124.35(18) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        67.49
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.051
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
