# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_cmpd1S
_database_code_depnum_ccdc_archive 'CCDC 1576727'
_audit_update_record             
;
2017-09-27 deposited with the CCDC.
2017-11-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H84 Ge N2 Si2 Zn'
_chemical_formula_weight         1243.61

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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           monoclinic
_symmetry_space_group_name_H-M   P2(1)/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                   15.104(3)
_cell_length_b                   19.536(4)
_cell_length_c                   23.139(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.57(3)
_cell_angle_gamma                90.00
_cell_volume                     6544(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11422
_cell_measurement_theta_min      2.95
_cell_measurement_theta_max      25.50

_exptl_crystal_description       block
_exptl_crystal_colour            'dark blue'
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2624
_exptl_absorpt_coefficient_mu    0.908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_process_details   XDS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71090
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'Australian Synchrotron'
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_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            51132
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.95
_diffrn_reflns_theta_max         25.50
_reflns_number_total             11422
_reflns_number_gt                10803
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Blu-Ice (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    X-Seed
_computing_publication_material  CifTAB

_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.
 The low value (93.8%) for completeness of data to theta = 25.5 deg. arises 
 from hardware constraints associated with the diffractometer used at the 
 Australian Synchrotron. 
 Its minimum crystal to detector distance is 72 mm and its
 goniometer only rotates about the phi axis.
;

_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)+(0.0298P)²+13.6248P] 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         11422
_refine_ls_number_parameters     768
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_ref         0.1129
_refine_ls_wR_factor_gt          0.1118
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_restrained_S_all      1.165
_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
Zn1 Zn 0.11975(2) 0.218307(18) 0.360699(16) 0.02351(10) Uani 1 1 d . . .
Ge1 Ge 0.27112(2) 0.258742(16) 0.427503(15) 0.02336(9) Uani 1 1 d . . .
Si1 Si -0.07316(5) 0.22109(4) 0.25988(4) 0.02254(18) Uani 1 1 d . . .
Si2 Si 0.35234(6) 0.23036(4) 0.31300(4) 0.02636(19) Uani 1 1 d . . .
N1 N -0.01079(16) 0.20765(12) 0.33450(11) 0.0211(5) Uani 1 1 d . . .
N2 N 0.35952(16) 0.26142(12) 0.38565(11) 0.0220(5) Uani 1 1 d . . .
C2 C -0.06756(19) 0.12304(14) 0.39482(13) 0.0199(6) Uani 1 1 d . . .
C64 C 0.3172(2) 0.42153(14) 0.40202(15) 0.0252(7) Uani 1 1 d . . .
C1 C -0.05418(18) 0.19224(15) 0.38035(13) 0.0196(6) Uani 1 1 d . . .
C43 C 0.44612(18) 0.28963(14) 0.42184(13) 0.0188(6) Uani 1 1 d . . .
C45 C 0.55274(19) 0.38538(14) 0.44745(13) 0.0209(6) Uani 1 1 d . . .
H45 H 0.5671 0.4317 0.4415 0.025 Uiso 1 1 calc R . .
C48 C 0.50987(19) 0.24949(14) 0.46426(13) 0.0198(6) Uani 1 1 d . . .
C14 C -0.1404(2) 0.36468(15) 0.38087(15) 0.0265(7) Uani 1 1 d . . .
C58 C 0.5695(2) 0.01121(16) 0.41296(15) 0.0291(7) Uani 1 1 d . . .
H58 H 0.5564 -0.0363 0.4131 0.035 Uiso 1 1 calc R . .
C57 C 0.5261(2) 0.05681(15) 0.44192(14) 0.0240(6) Uani 1 1 d . . .
H57 H 0.4830 0.0400 0.4614 0.029 Uiso 1 1 calc R . .
C5 C -0.1223(2) 0.22465(15) 0.45971(14) 0.0233(6) Uani 1 1 d . . .
H5 H -0.1383 0.2598 0.4832 0.028 Uiso 1 1 calc R . .
C62 C 0.7106(2) 0.37441(15) 0.52197(14) 0.0258(6) Uani 1 1 d . . .
H62A H 0.7031 0.4071 0.5523 0.039 Uiso 1 1 calc R . .
H62B H 0.7376 0.3977 0.4935 0.039 Uiso 1 1 calc R . .
H62C H 0.7515 0.3372 0.5419 0.039 Uiso 1 1 calc R . .
C50 C 0.51111(19) 0.16062(14) 0.54209(13) 0.0206(6) Uani 1 1 d . . .
C8 C 0.0027(2) 0.34335(15) 0.47072(15) 0.0254(6) Uani 1 1 d . . .
C22 C 0.0810(2) 0.06489(15) 0.39659(14) 0.0245(6) Uani 1 1 d . . .
C49 C 0.49291(19) 0.17437(14) 0.47450(13) 0.0201(6) Uani 1 1 d . . .
H49 H 0.4255 0.1660 0.4555 0.024 Uiso 1 1 calc R . .
C34 C -0.0923(2) 0.31631(17) 0.24595(16) 0.0312(7) Uani 1 1 d . . .
H34 H -0.1188 0.3326 0.2784 0.037 Uiso 1 1 calc R . .
C63 C 0.39438(19) 0.40482(15) 0.37380(14) 0.0237(6) Uani 1 1 d . . .
H63 H 0.3659 0.3782 0.3362 0.028 Uiso 1 1 calc R . .
C20 C -0.1865(2) 0.13964(16) 0.51906(14) 0.0271(7) Uani 1 1 d . . .
H20A H -0.1393 0.1348 0.5579 0.041 Uiso 1 1 calc R . .
H20B H -0.2201 0.0964 0.5086 0.041 Uiso 1 1 calc R . .
H20C H -0.2298 0.1760 0.5219 0.041 Uiso 1 1 calc R . .
C37 C 0.0029(2) 0.19001(19) 0.21293(16) 0.0370(8) Uani 1 1 d . . .
H37 H 0.0643 0.2119 0.2314 0.044 Uiso 1 1 calc R . .
C3 C -0.11185(19) 0.10697(15) 0.43802(13) 0.0210(6) Uani 1 1 d . . .
H3 H -0.1227 0.0603 0.4452 0.025 Uiso 1 1 calc R . .
C46 C 0.61774(19) 0.34551(14) 0.48846(13) 0.0207(6) Uani 1 1 d . . .
C61 C 0.6066(2) 0.14964(15) 0.41275(14) 0.0248(6) Uani 1 1 d . . .
H61 H 0.6197 0.1971 0.4123 0.030 Uiso 1 1 calc R . .
C56 C 0.54448(19) 0.12667(14) 0.44298(13) 0.0201(6) Uani 1 1 d . . .
C55 C 0.5884(2) 0.12670(16) 0.57716(14) 0.0259(6) Uani 1 1 d . . .
H55 H 0.6326 0.1088 0.5590 0.031 Uiso 1 1 calc R . .
C15 C -0.2312(2) 0.34971(16) 0.37852(15) 0.0291(7) Uani 1 1 d . . .
H15 H -0.2446 0.3094 0.3974 0.035 Uiso 1 1 calc R . .
C28 C -0.0683(2) -0.00282(15) 0.36821(14) 0.0251(6) Uani 1 1 d . . .
C27 C 0.1218(2) 0.09610(17) 0.45186(15) 0.0293(7) Uani 1 1 d . . .
H27 H 0.0843 0.1208 0.4713 0.035 Uiso 1 1 calc R . .
C7 C -0.0578(2) 0.31831(15) 0.40957(14) 0.0242(6) Uani 1 1 d . . .
H7 H -0.0177 0.3196 0.3818 0.029 Uiso 1 1 calc R . .
C60 C 0.6495(2) 0.10392(17) 0.38328(15) 0.0305(7) Uani 1 1 d . . .
H60 H 0.6912 0.1205 0.3626 0.037 Uiso 1 1 calc R . .
C13 C -0.0187(2) 0.39958(15) 0.50085(16) 0.0291(7) Uani 1 1 d . . .
H13 H -0.0752 0.4234 0.4845 0.035 Uiso 1 1 calc R . .
C40 C -0.1875(2) 0.17495(18) 0.24452(16) 0.0335(7) Uani 1 1 d . . .
H40 H -0.1739 0.1311 0.2676 0.040 Uiso 1 1 calc R . .
C44 C 0.46714(18) 0.35917(14) 0.41484(13) 0.0195(6) Uani 1 1 d . . .
C9 C 0.0850(2) 0.30859(16) 0.49706(16) 0.0300(7) Uani 1 1 d . . .
H9 H 0.0996 0.2690 0.4778 0.036 Uiso 1 1 calc R . .
C4 C -0.14097(19) 0.15764(15) 0.47120(13) 0.0216(6) Uani 1 1 d . . .
C32 C -0.1992(3) -0.07728(18) 0.32962(18) 0.0414(9) Uani 1 1 d . . .
H32 H -0.2588 -0.0848 0.3025 0.050 Uiso 1 1 calc R . .
C10 C 0.1455(2) 0.33037(18) 0.55026(16) 0.0343(8) Uani 1 1 d . . .
H10 H 0.2018 0.3065 0.5669 0.041 Uiso 1 1 calc R . .
C19 C -0.1241(2) 0.42452(16) 0.35278(16) 0.0325(7) Uani 1 1 d . . .
H19 H -0.0623 0.4366 0.3548 0.039 Uiso 1 1 calc R . .
C70 C 0.43226(19) 0.47125(16) 0.35479(15) 0.0274(7) Uani 1 1 d . . .
C75 C 0.4503(2) 0.52860(17) 0.39174(17) 0.0329(8) Uani 1 1 d . . .
H75 H 0.4391 0.5268 0.4301 0.040 Uiso 1 1 calc R . .
C47 C 0.59374(19) 0.27889(14) 0.49710(13) 0.0199(6) Uani 1 1 d . . .
H47 H 0.6359 0.2518 0.5266 0.024 Uiso 1 1 calc R . .
C21 C -0.0231(2) 0.06656(15) 0.36693(14) 0.0221(6) Uani 1 1 d . . .
H21 H -0.0329 0.0788 0.3236 0.026 Uiso 1 1 calc R . .
C29 C -0.0275(2) -0.05407(16) 0.40862(15) 0.0283(7) Uani 1 1 d . . .
H29 H 0.0314 -0.0462 0.4364 0.034 Uiso 1 1 calc R . .
C66 C 0.1589(2) 0.45459(19) 0.3887(2) 0.0426(9) Uani 1 1 d . . .
H66 H 0.0991 0.4642 0.3628 0.051 Uiso 1 1 calc R . .
C54 C 0.6017(2) 0.11879(17) 0.63898(15) 0.0314(7) Uani 1 1 d . . .
H54 H 0.6546 0.0950 0.6625 0.038 Uiso 1 1 calc R . .
C6 C -0.08093(19) 0.24316(15) 0.41521(14) 0.0222(6) Uani 1 1 d . . .
C67 C 0.1753(2) 0.45976(16) 0.4502(2) 0.0409(9) Uani 1 1 d . . .
H67 H 0.1268 0.4728 0.4666 0.049 Uiso 1 1 calc R . .
C65 C 0.2286(2) 0.43552(18) 0.36421(18) 0.0364(8) Uani 1 1 d . . .
H65 H 0.2164 0.4319 0.3217 0.044 Uiso 1 1 calc R . .
C51 C 0.4476(2) 0.18622(16) 0.57038(15) 0.0285(7) Uani 1 1 d . . .
H51 H 0.3942 0.2096 0.5471 0.034 Uiso 1 1 calc R . .
C12 C 0.0423(3) 0.42126(17) 0.55491(16) 0.0356(8) Uani 1 1 d . . .
H12 H 0.0273 0.4600 0.5751 0.043 Uiso 1 1 calc R . .
C25 C 0.2720(2) 0.05656(18) 0.45065(18) 0.0371(8) Uani 1 1 d . . .
H25 H 0.3367 0.0536 0.4688 0.045 Uiso 1 1 calc R . .
C52 C 0.4615(3) 0.17808(18) 0.63158(16) 0.0362(8) Uani 1 1 d . . .
H52 H 0.4173 0.1954 0.6499 0.043 Uiso 1 1 calc R . .
C11 C 0.1242(2) 0.38722(17) 0.57953(16) 0.0346(8) Uani 1 1 d . . .
H11 H 0.1657 0.4026 0.6163 0.042 Uiso 1 1 calc R . .
C74 C 0.4845(2) 0.58880(19) 0.3737(2) 0.0436(10) Uani 1 1 d . . .
H74 H 0.4972 0.6274 0.3997 0.052 Uiso 1 1 calc R . .
C33 C -0.1544(2) -0.01553(16) 0.32842(16) 0.0337(8) Uani 1 1 d . . .
H33 H -0.1832 0.0185 0.2999 0.040 Uiso 1 1 calc R . .
C16 C -0.3029(2) 0.39327(18) 0.34874(16) 0.0354(8) Uani 1 1 d . . .
H16 H -0.3646 0.3825 0.3480 0.042 Uiso 1 1 calc R . .
C31 C -0.1575(3) -0.12817(17) 0.37019(17) 0.0385(8) Uani 1 1 d . . .
H31 H -0.1882 -0.1704 0.3710 0.046 Uiso 1 1 calc R . .
C78 C 0.4595(2) 0.2539(2) 0.29314(16) 0.0367(8) Uani 1 1 d . . .
H78A H 0.4690 0.3035 0.2972 0.055 Uiso 1 1 calc R . .
H78B H 0.4536 0.2402 0.2514 0.055 Uiso 1 1 calc R . .
H78C H 0.5125 0.2303 0.3203 0.055 Uiso 1 1 calc R . .
C53 C 0.5393(2) 0.14484(17) 0.66626(15) 0.0338(7) Uani 1 1 d . . .
H53 H 0.5495 0.1401 0.7085 0.041 Uiso 1 1 calc R . .
C59 C 0.6320(2) 0.03478(17) 0.38381(15) 0.0309(7) Uani 1 1 d . . .
H59 H 0.6624 0.0036 0.3644 0.037 Uiso 1 1 calc R . .
C24 C 0.2324(2) 0.02595(17) 0.39572(18) 0.0352(8) Uani 1 1 d . . .
H24 H 0.2702 0.0020 0.3760 0.042 Uiso 1 1 calc R . .
C69 C 0.3329(2) 0.42700(15) 0.46371(16) 0.0286(7) Uani 1 1 d . . .
H69 H 0.3927 0.4177 0.4898 0.034 Uiso 1 1 calc R . .
C30 C -0.0711(2) -0.11657(17) 0.40918(15) 0.0329(7) Uani 1 1 d . . .
H30 H -0.0413 -0.1514 0.4365 0.039 Uiso 1 1 calc R . .
C23 C 0.1378(2) 0.02962(16) 0.36885(16) 0.0294(7) Uani 1 1 d . . .
H23 H 0.1116 0.0078 0.3311 0.035 Uiso 1 1 calc R . .
C18 C -0.1955(2) 0.46693(17) 0.32204(17) 0.0359(8) Uani 1 1 d . . .
H18 H -0.1828 0.5066 0.3021 0.043 Uiso 1 1 calc R . .
C71 C 0.4482(2) 0.4751(2) 0.29878(16) 0.0367(8) Uani 1 1 d . . .
H71 H 0.4366 0.4364 0.2728 0.044 Uiso 1 1 calc R . .
C76 C 0.3375(3) 0.13600(18) 0.30813(16) 0.0409(9) Uani 1 1 d . . .
H76A H 0.3904 0.1140 0.3367 0.061 Uiso 1 1 calc R . .
H76B H 0.3336 0.1208 0.2671 0.061 Uiso 1 1 calc R . .
H76C H 0.2807 0.1234 0.3180 0.061 Uiso 1 1 calc R . .
C68 C 0.2620(2) 0.44610(16) 0.48794(18) 0.0354(8) Uani 1 1 d . . .
H68 H 0.2734 0.4497 0.5304 0.043 Uiso 1 1 calc R . .
C26 C 0.2168(2) 0.09168(19) 0.47916(17) 0.0364(8) Uani 1 1 d . . .
H26 H 0.2435 0.1127 0.5172 0.044 Uiso 1 1 calc R . .
C17 C -0.2857(2) 0.45134(18) 0.32047(17) 0.0365(8) Uani 1 1 d . . .
H17 H -0.3349 0.4806 0.3000 0.044 Uiso 1 1 calc R . .
C41 C -0.2589(2) 0.2119(2) 0.26846(17) 0.0404(9) Uani 1 1 d . . .
H41A H -0.2742 0.2561 0.2479 0.061 Uiso 1 1 calc R . .
H41B H -0.2334 0.2196 0.3119 0.061 Uiso 1 1 calc R . .
H41C H -0.3148 0.1839 0.2610 0.061 Uiso 1 1 calc R . .
C35 C -0.0015(2) 0.35627(18) 0.25572(17) 0.0373(8) Uani 1 1 d . . .
H35A H 0.0272 0.3441 0.2242 0.056 Uiso 1 1 calc R . .
H35B H 0.0405 0.3447 0.2953 0.056 Uiso 1 1 calc R . .
H35C H -0.0145 0.4055 0.2540 0.056 Uiso 1 1 calc R . .
C77 C 0.2534(3) 0.2704(2) 0.25634(17) 0.0434(9) Uani 1 1 d . . .
H77A H 0.1997 0.2717 0.2721 0.065 Uiso 1 1 calc R . .
H77B H 0.2384 0.2436 0.2190 0.065 Uiso 1 1 calc R . .
H77C H 0.2699 0.3172 0.2480 0.065 Uiso 1 1 calc R . .
C36 C -0.1615(3) 0.3390(2) 0.18694(18) 0.0466(10) Uani 1 1 d . . .
H36A H -0.1740 0.3880 0.1889 0.070 Uiso 1 1 calc R . .
H36B H -0.2192 0.3133 0.1809 0.070 Uiso 1 1 calc R . .
H36C H -0.1358 0.3302 0.1533 0.070 Uiso 1 1 calc R . .
C73 C 0.4995(2) 0.5917(2) 0.3177(2) 0.0502(12) Uani 1 1 d . . .
H73 H 0.5226 0.6325 0.3050 0.060 Uiso 1 1 calc R . .
C42 C -0.2314(3) 0.1544(2) 0.17880(18) 0.0502(10) Uani 1 1 d . . .
H42A H -0.2874 0.1276 0.1757 0.075 Uiso 1 1 calc R . .
H42B H -0.1876 0.1268 0.1646 0.075 Uiso 1 1 calc R . .
H42C H -0.2474 0.1957 0.1539 0.075 Uiso 1 1 calc R . .
C39 C -0.0257(3) 0.2141(2) 0.14709(19) 0.0520(11) Uani 1 1 d . . .
H39A H 0.0229 0.2025 0.1284 0.078 Uiso 1 1 calc R . .
H39B H -0.0351 0.2638 0.1457 0.078 Uiso 1 1 calc R . .
H39C H -0.0834 0.1914 0.1251 0.078 Uiso 1 1 calc R . .
C72 C 0.4814(3) 0.5359(2) 0.28036(19) 0.0503(11) Uani 1 1 d . . .
H72 H 0.4913 0.5385 0.2417 0.060 Uiso 1 1 calc R . .
C38 C 0.0221(3) 0.1129(2) 0.21748(18) 0.0508(11) Uani 1 1 d . . .
H38A H -0.0361 0.0879 0.2021 0.076 Uiso 1 1 calc R . .
H38B H 0.0506 0.1005 0.2597 0.076 Uiso 1 1 calc R . .
H38C H 0.0640 0.1011 0.1936 0.076 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
Zn1 N1 1.902(2) . ?
Zn1 Ge1 2.4950(9) . ?
Ge1 N2 1.860(3) . ?
Si1 N1 1.735(3) . ?
Si1 C40 1.889(3) . ?
Si1 C37 1.892(4) . ?
Si1 C34 1.896(3) . ?
Si2 N2 1.761(3) . ?
Si2 C76 1.857(4) . ?
Si2 C77 1.857(4) . ?
Si2 C78 1.863(4) . ?
N1 C1 1.429(4) . ?
N2 C43 1.446(4) . ?
C2 C3 1.388(4) . ?
C2 C1 1.421(4) . ?
C2 C21 1.527(4) . ?
C64 C69 1.383(5) . ?
C64 C65 1.401(4) . ?
C64 C63 1.525(4) . ?
C1 C6 1.410(4) . ?
C43 C48 1.402(4) . ?
C43 C44 1.415(4) . ?
C45 C46 1.393(4) . ?
C45 C44 1.395(4) . ?
C48 C47 1.401(4) . ?
C48 C49 1.520(4) . ?
C14 C15 1.388(4) . ?
C14 C19 1.393(4) . ?
C14 C7 1.531(4) . ?
C58 C59 1.385(5) . ?
C58 C57 1.387(4) . ?
C57 C56 1.392(4) . ?
C5 C4 1.381(4) . ?
C5 C6 1.396(4) . ?
C62 C46 1.506(4) . ?
C50 C55 1.386(4) . ?
C50 C51 1.398(4) . ?
C50 C49 1.532(4) . ?
C8 C13 1.387(4) . ?
C8 C9 1.395(4) . ?
C8 C7 1.529(4) . ?
C22 C27 1.392(5) . ?
C22 C23 1.391(4) . ?
C22 C21 1.527(4) . ?
C49 C56 1.527(4) . ?
C34 C36 1.530(5) . ?
C34 C35 1.537(5) . ?
C63 C44 1.520(4) . ?
C63 C70 1.533(4) . ?
C20 C4 1.502(4) . ?
C37 C38 1.531(5) . ?
C37 C39 1.534(5) . ?
C3 C4 1.398(4) . ?
C46 C47 1.381(4) . ?
C61 C60 1.391(4) . ?
C61 C56 1.394(4) . ?
C55 C54 1.395(5) . ?
C15 C16 1.396(5) . ?
C28 C33 1.385(4) . ?
C28 C29 1.388(4) . ?
C28 C21 1.521(4) . ?
C27 C26 1.397(4) . ?
C7 C6 1.523(4) . ?
C60 C59 1.377(5) . ?
C13 C12 1.391(5) . ?
C40 C41 1.527(5) . ?
C40 C42 1.529(5) . ?
C9 C10 1.375(5) . ?
C32 C33 1.387(5) . ?
C32 C31 1.389(5) . ?
C10 C11 1.386(5) . ?
C19 C18 1.385(5) . ?
C70 C71 1.386(5) . ?
C70 C75 1.388(5) . ?
C75 C74 1.396(5) . ?
C29 C30 1.389(5) . ?
C66 C67 1.377(6) . ?
C66 C65 1.380(5) . ?
C54 C53 1.373(5) . ?
C67 C68 1.377(5) . ?
C51 C52 1.380(5) . ?
C12 C11 1.376(5) . ?
C25 C24 1.377(5) . ?
C25 C26 1.383(5) . ?
C52 C53 1.381(5) . ?
C74 C73 1.378(6) . ?
C16 C17 1.371(5) . ?
C31 C30 1.377(5) . ?
C24 C23 1.388(5) . ?
C69 C68 1.394(4) . ?
C18 C17 1.385(5) . ?
C71 C72 1.403(5) . ?
C73 C72 1.369(7) . ?

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 Zn1 Ge1 156.31(8) . . ?
N2 Ge1 Zn1 110.69(8) . . ?
N1 Si1 C40 108.83(14) . . ?
N1 Si1 C37 106.07(14) . . ?
C40 Si1 C37 114.24(17) . . ?
N1 Si1 C34 109.32(14) . . ?
C40 Si1 C34 110.46(15) . . ?
C37 Si1 C34 107.76(16) . . ?
N2 Si2 C76 111.94(15) . . ?
N2 Si2 C77 110.29(16) . . ?
C76 Si2 C77 108.47(18) . . ?
N2 Si2 C78 109.22(14) . . ?
C76 Si2 C78 109.17(18) . . ?
C77 Si2 C78 107.63(17) . . ?
C1 N1 Si1 122.47(19) . . ?
C1 N1 Zn1 116.09(18) . . ?
Si1 N1 Zn1 121.33(14) . . ?
C43 N2 Si2 118.91(19) . . ?
C43 N2 Ge1 111.97(19) . . ?
Si2 N2 Ge1 128.99(14) . . ?
C3 C2 C1 121.0(3) . . ?
C3 C2 C21 120.1(3) . . ?
C1 C2 C21 118.6(3) . . ?
C69 C64 C65 118.8(3) . . ?
C69 C64 C63 122.1(3) . . ?
C65 C64 C63 119.0(3) . . ?
C6 C1 C2 116.9(3) . . ?
C6 C1 N1 122.9(3) . . ?
C2 C1 N1 120.1(3) . . ?
C48 C43 C44 119.0(2) . . ?
C48 C43 N2 121.3(2) . . ?
C44 C43 N2 119.7(2) . . ?
C46 C45 C44 121.8(3) . . ?
C47 C48 C43 119.0(3) . . ?
C47 C48 C49 118.5(2) . . ?
C43 C48 C49 122.4(2) . . ?
C15 C14 C19 117.6(3) . . ?
C15 C14 C7 124.5(3) . . ?
C19 C14 C7 117.9(3) . . ?
C59 C58 C57 120.2(3) . . ?
C58 C57 C56 121.3(3) . . ?
C4 C5 C6 123.1(3) . . ?
C55 C50 C51 118.2(3) . . ?
C55 C50 C49 123.9(3) . . ?
C51 C50 C49 117.9(3) . . ?
C13 C8 C9 118.2(3) . . ?
C13 C8 C7 123.7(3) . . ?
C9 C8 C7 118.1(3) . . ?
C27 C22 C23 118.2(3) . . ?
C27 C22 C21 122.2(3) . . ?
C23 C22 C21 119.7(3) . . ?
C48 C49 C56 112.5(2) . . ?
C48 C49 C50 109.8(2) . . ?
C56 C49 C50 114.4(2) . . ?
C36 C34 C35 109.8(3) . . ?
C36 C34 Si1 117.9(3) . . ?
C35 C34 Si1 112.8(2) . . ?
C44 C63 C64 111.3(2) . . ?
C44 C63 C70 114.4(2) . . ?
C64 C63 C70 109.6(2) . . ?
C38 C37 C39 111.4(3) . . ?
C38 C37 Si1 114.2(3) . . ?
C39 C37 Si1 115.2(3) . . ?
C2 C3 C4 121.8(3) . . ?
C47 C46 C45 117.6(3) . . ?
C47 C46 C62 121.6(3) . . ?
C45 C46 C62 120.9(3) . . ?
C60 C61 C56 120.9(3) . . ?
C57 C56 C61 117.8(3) . . ?
C57 C56 C49 118.7(3) . . ?
C61 C56 C49 123.4(3) . . ?
C50 C55 C54 120.3(3) . . ?
C14 C15 C16 120.7(3) . . ?
C33 C28 C29 118.1(3) . . ?
C33 C28 C21 119.2(3) . . ?
C29 C28 C21 122.7(3) . . ?
C22 C27 C26 121.1(3) . . ?
C6 C7 C8 108.7(2) . . ?
C6 C7 C14 115.4(2) . . ?
C8 C7 C14 114.2(2) . . ?
C59 C60 C61 120.5(3) . . ?
C8 C13 C12 120.2(3) . . ?
C41 C40 C42 109.5(3) . . ?
C41 C40 Si1 114.1(2) . . ?
C42 C40 Si1 115.3(3) . . ?
C45 C44 C43 119.6(3) . . ?
C45 C44 C63 121.1(3) . . ?
C43 C44 C63 119.3(2) . . ?
C10 C9 C8 121.5(3) . . ?
C5 C4 C3 116.9(3) . . ?
C5 C4 C20 121.7(3) . . ?
C3 C4 C20 121.4(3) . . ?
C33 C32 C31 120.4(3) . . ?
C9 C10 C11 119.9(3) . . ?
C18 C19 C14 121.7(3) . . ?
C71 C70 C75 118.5(3) . . ?
C71 C70 C63 119.5(3) . . ?
C75 C70 C63 122.0(3) . . ?
C70 C75 C74 121.3(4) . . ?
C46 C47 C48 122.8(3) . . ?
C28 C21 C22 112.5(2) . . ?
C28 C21 C2 112.5(2) . . ?
C22 C21 C2 110.2(2) . . ?
C28 C29 C30 121.3(3) . . ?
C67 C66 C65 120.7(3) . . ?
C53 C54 C55 120.9(3) . . ?
C5 C6 C1 120.0(3) . . ?
C5 C6 C7 118.3(3) . . ?
C1 C6 C7 121.4(3) . . ?
C68 C67 C66 120.0(3) . . ?
C66 C65 C64 120.0(4) . . ?
C52 C51 C50 121.0(3) . . ?
C11 C12 C13 120.8(3) . . ?
C24 C25 C26 119.6(3) . . ?
C51 C52 C53 120.4(3) . . ?
C12 C11 C10 119.4(3) . . ?
C73 C74 C75 119.4(4) . . ?
C28 C33 C32 120.9(3) . . ?
C17 C16 C15 120.9(3) . . ?
C30 C31 C32 119.2(3) . . ?
C54 C53 C52 119.3(3) . . ?
C60 C59 C58 119.3(3) . . ?
C25 C24 C23 120.8(3) . . ?
C64 C69 C68 120.7(3) . . ?
C31 C30 C29 120.1(3) . . ?
C24 C23 C22 120.6(3) . . ?
C17 C18 C19 119.9(3) . . ?
C70 C71 C72 120.1(4) . . ?
C67 C68 C69 119.8(4) . . ?
C25 C26 C27 119.7(3) . . ?
C16 C17 C18 119.3(3) . . ?
C72 C73 C74 120.2(3) . . ?
C73 C72 C71 120.5(4) . . ?

_diffrn_measured_fraction_theta_max 0.938
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.938
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.065

# start Validation Reply Form
_vrf_PLAT029_cmpd1S              
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.938 Note
RESPONSE:  The low value (93.8%) for completeness of data to theta = 25.5 deg. arises 
 from hardware constraints associated with the diffractometer used at the 
 Australian Synchrotron. 
 Its minimum crystal to detector distance is 72 mm and its
 goniometer only rotates about the phi axis.
;
####################################################################### 
# 
# 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_cmpd2
_database_code_depnum_ccdc_archive 'CCDC 1576729'
_audit_update_record             
;
2017-09-27 deposited with the CCDC.
2017-11-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H100.20 B Ge N4 Si2 Zn'
_chemical_formula_weight         1250.73

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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           monoclinic
_symmetry_space_group_name_H-M   P2(1)/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                   12.268(3)
_cell_length_b                   40.891(8)
_cell_length_c                   14.886(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.30(3)
_cell_angle_gamma                90.00
_cell_volume                     7323(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13594
_cell_measurement_theta_min      2.96
_cell_measurement_theta_max      25.50

_exptl_crystal_description       block
_exptl_crystal_colour            'dark blue'
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2669
_exptl_absorpt_coefficient_mu    0.812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.922
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_process_details   XDS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71090
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'Australian Synchrotron'
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_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            104463
_diffrn_reflns_av_R_equivalents  0.1637
_diffrn_reflns_av_sigmaI/netI    0.0723
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.96
_diffrn_reflns_theta_max         25.50
_reflns_number_total             13594
_reflns_number_gt                9624
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Blu-Ice (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    X-Seed
_computing_publication_material  CifTAB

_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. 
 A molecule of pentane of crystallisation in the asymmetric unit was refined
 with its carbon atoms set as isotropic with an occupancy of 0.6.
;

_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)+(0.0586P)²+11.8508P] 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         13594
_refine_ls_number_parameters     762
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0556
_refine_ls_wR_factor_ref         0.1462
_refine_ls_wR_factor_gt          0.1292
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.026
_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 0.43240(4) 0.656097(10) 0.50795(3) 0.02686(12) Uani 1 1 d . . .
Zn1 Zn 0.43175(4) 0.622157(11) 0.64564(3) 0.02484(12) Uani 1 1 d . . .
Si1 Si 0.56233(9) 0.70725(3) 0.65861(7) 0.0257(2) Uani 1 1 d . . .
N1 N 0.4992(2) 0.69630(8) 0.5471(2) 0.0233(7) Uani 1 1 d . . .
C1 C 0.4100(3) 0.76249(10) 0.3756(3) 0.0271(9) Uani 1 1 d . . .
H1 H 0.3717 0.7819 0.3525 0.033 Uiso 1 1 calc R . .
B1 B 0.4774(3) 0.71947(11) 0.4712(3) 0.0232(9) Uani 1 1 d . . .
Si2 Si 0.39694(9) 0.59805(3) 0.84191(7) 0.0281(3) Uani 1 1 d . . .
N2 N 0.4108(3) 0.74893(8) 0.4622(2) 0.0233(7) Uani 1 1 d . . .
C2 C 0.4713(3) 0.74404(10) 0.3303(3) 0.0286(9) Uani 1 1 d . . .
H2 H 0.4840 0.7484 0.2706 0.034 Uiso 1 1 calc R . .
N3 N 0.5142(2) 0.71716(7) 0.3850(2) 0.0223(7) Uani 1 1 d . . .
C3 C 0.3419(3) 0.76203(9) 0.5220(3) 0.0246(8) Uani 1 1 d . . .
N4 N 0.3857(3) 0.59100(8) 0.7255(2) 0.0235(7) Uani 1 1 d . . .
C4 C 0.3680(3) 0.79250(9) 0.5642(3) 0.0268(9) Uani 1 1 d . . .
C5 C 0.3010(4) 0.80410(11) 0.6226(3) 0.0406(11) Uani 1 1 d . . .
H5 H 0.3176 0.8246 0.6523 0.049 Uiso 1 1 calc R . .
C6 C 0.2106(4) 0.78626(11) 0.6380(4) 0.0459(13) Uani 1 1 d . . .
H6 H 0.1666 0.7943 0.6791 0.055 Uiso 1 1 calc R . .
C7 C 0.1845(4) 0.75708(11) 0.5943(3) 0.0405(11) Uani 1 1 d . . .
H7 H 0.1214 0.7453 0.6046 0.049 Uiso 1 1 calc R . .
C8 C 0.2485(3) 0.74433(10) 0.5349(3) 0.0305(9) Uani 1 1 d . . .
C9 C 0.4608(3) 0.81431(9) 0.5446(3) 0.0273(9) Uani 1 1 d . . .
H9 H 0.5117 0.8007 0.5151 0.033 Uiso 1 1 calc R . .
C10 C 0.4123(4) 0.84143(11) 0.4774(3) 0.0381(10) Uani 1 1 d . . .
H10A H 0.3670 0.8316 0.4225 0.057 Uiso 1 1 calc R . .
H10B H 0.4730 0.8541 0.4603 0.057 Uiso 1 1 calc R . .
H10C H 0.3659 0.8559 0.5066 0.057 Uiso 1 1 calc R . .
C11 C 0.5298(4) 0.83026(11) 0.6304(3) 0.0395(11) Uani 1 1 d . . .
H11A H 0.4835 0.8459 0.6559 0.059 Uiso 1 1 calc R . .
H11B H 0.5934 0.8417 0.6142 0.059 Uiso 1 1 calc R . .
H11C H 0.5566 0.8134 0.6761 0.059 Uiso 1 1 calc R . .
C12 C 0.2096(3) 0.71329(10) 0.4824(3) 0.0336(10) Uani 1 1 d . . .
H12 H 0.2721 0.7052 0.4541 0.040 Uiso 1 1 calc R . .
C13 C 0.1113(4) 0.72065(14) 0.4048(4) 0.0501(13) Uani 1 1 d . . .
H13A H 0.0507 0.7303 0.4302 0.075 Uiso 1 1 calc R . .
H13B H 0.0856 0.7003 0.3726 0.075 Uiso 1 1 calc R . .
H13C H 0.1345 0.7361 0.3618 0.075 Uiso 1 1 calc R . .
C14 C 0.1808(4) 0.68623(11) 0.5443(4) 0.0428(11) Uani 1 1 d . . .
H14A H 0.2463 0.6811 0.5914 0.064 Uiso 1 1 calc R . .
H14B H 0.1575 0.6666 0.5076 0.064 Uiso 1 1 calc R . .
H14C H 0.1202 0.6935 0.5736 0.064 Uiso 1 1 calc R . .
C15 C 0.5767(3) 0.69207(9) 0.3500(3) 0.0244(8) Uani 1 1 d . . .
C16 C 0.5220(3) 0.67081(10) 0.2825(3) 0.0241(8) Uani 1 1 d . . .
C17 C 0.5863(3) 0.64742(10) 0.2469(3) 0.0286(9) Uani 1 1 d . . .
H17 H 0.5512 0.6327 0.2008 0.034 Uiso 1 1 calc R . .
C18 C 0.6988(3) 0.64569(10) 0.2780(3) 0.0304(9) Uani 1 1 d . . .
H18 H 0.7410 0.6298 0.2533 0.036 Uiso 1 1 calc R . .
C19 C 0.7514(3) 0.66674(11) 0.3445(3) 0.0328(10) Uani 1 1 d . . .
H19 H 0.8296 0.6652 0.3650 0.039 Uiso 1 1 calc R . .
C20 C 0.6916(3) 0.69037(10) 0.3825(3) 0.0274(9) Uani 1 1 d . . .
C21 C 0.3975(3) 0.67267(10) 0.2441(3) 0.0272(9) Uani 1 1 d . . .
H21 H 0.3631 0.6866 0.2863 0.033 Uiso 1 1 calc R . .
C22 C 0.3748(4) 0.68900(11) 0.1493(3) 0.0343(10) Uani 1 1 d . . .
H22A H 0.4032 0.7115 0.1548 0.051 Uiso 1 1 calc R . .
H22B H 0.2946 0.6893 0.1250 0.051 Uiso 1 1 calc R . .
H22C H 0.4123 0.6767 0.1077 0.051 Uiso 1 1 calc R . .
C23 C 0.3420(4) 0.63901(11) 0.2384(3) 0.0351(10) Uani 1 1 d . . .
H23A H 0.3685 0.6257 0.1923 0.053 Uiso 1 1 calc R . .
H23B H 0.2612 0.6416 0.2210 0.053 Uiso 1 1 calc R . .
H23C H 0.3607 0.6282 0.2982 0.053 Uiso 1 1 calc R . .
C24 C 0.7505(3) 0.71447(12) 0.4530(4) 0.0427(12) Uani 1 1 d . . .
H24 H 0.6958 0.7215 0.4909 0.051 Uiso 1 1 calc R . .
C25 C 0.7848(5) 0.74483(14) 0.4063(5) 0.0691(18) Uani 1 1 d . . .
H25A H 0.8337 0.7385 0.3645 0.104 Uiso 1 1 calc R . .
H25B H 0.8243 0.7599 0.4527 0.104 Uiso 1 1 calc R . .
H25C H 0.7184 0.7556 0.3716 0.104 Uiso 1 1 calc R . .
C26 C 0.8497(4) 0.69950(14) 0.5180(4) 0.0507(13) Uani 1 1 d . . .
H26A H 0.8258 0.6798 0.5464 0.076 Uiso 1 1 calc R . .
H26B H 0.8797 0.7154 0.5657 0.076 Uiso 1 1 calc R . .
H26C H 0.9074 0.6937 0.4836 0.076 Uiso 1 1 calc R . .
C27 C 0.6399(4) 0.74638(11) 0.6554(3) 0.0362(10) Uani 1 1 d . . .
H27A H 0.7055 0.7424 0.6285 0.054 Uiso 1 1 calc R . .
H27B H 0.6632 0.7548 0.7178 0.054 Uiso 1 1 calc R . .
H27C H 0.5915 0.7624 0.6181 0.054 Uiso 1 1 calc R . .
C28 C 0.4569(4) 0.71256(11) 0.7322(3) 0.0344(10) Uani 1 1 d . . .
H28A H 0.4125 0.7322 0.7130 0.052 Uiso 1 1 calc R . .
H28B H 0.4947 0.7149 0.7963 0.052 Uiso 1 1 calc R . .
H28C H 0.4082 0.6934 0.7262 0.052 Uiso 1 1 calc R . .
C29 C 0.6678(3) 0.67611(11) 0.7101(3) 0.0324(9) Uani 1 1 d . . .
H29A H 0.6327 0.6545 0.7071 0.049 Uiso 1 1 calc R . .
H29B H 0.6975 0.6818 0.7742 0.049 Uiso 1 1 calc R . .
H29C H 0.7285 0.6757 0.6759 0.049 Uiso 1 1 calc R . .
C30 C 0.3396(3) 0.56206(9) 0.6800(3) 0.0215(8) Uani 1 1 d . . .
C31 C 0.2256(3) 0.55878(9) 0.6406(3) 0.0244(8) Uani 1 1 d . . .
C32 C 0.1860(3) 0.53000(10) 0.5969(3) 0.0262(8) Uani 1 1 d . . .
H32 H 0.1093 0.5286 0.5697 0.031 Uiso 1 1 calc R . .
C33 C 0.2528(3) 0.50321(9) 0.5911(3) 0.0271(9) Uani 1 1 d . . .
C34 C 0.3664(3) 0.50693(9) 0.6252(3) 0.0255(8) Uani 1 1 d . . .
H34 H 0.4150 0.4893 0.6199 0.031 Uiso 1 1 calc R . .
C35 C 0.4108(3) 0.53589(9) 0.6669(2) 0.0217(8) Uani 1 1 d . . .
C36 C 0.1456(3) 0.58751(10) 0.6360(3) 0.0287(9) Uani 1 1 d . . .
H36 H 0.1919 0.6070 0.6592 0.034 Uiso 1 1 calc R . .
C37 C 0.0937(3) 0.59476(9) 0.5368(3) 0.0267(9) Uani 1 1 d . . .
C38 C 0.1625(3) 0.60208(10) 0.4750(3) 0.0344(10) Uani 1 1 d . . .
H38 H 0.2408 0.6019 0.4958 0.041 Uiso 1 1 calc R . .
C39 C 0.1201(4) 0.60960(11) 0.3847(3) 0.0396(11) Uani 1 1 d . . .
H39 H 0.1689 0.6148 0.3445 0.047 Uiso 1 1 calc R . .
C40 C 0.0061(4) 0.60955(11) 0.3525(3) 0.0410(11) Uani 1 1 d . . .
H40 H -0.0238 0.6149 0.2905 0.049 Uiso 1 1 calc R . .
C41 C -0.0634(4) 0.60163(11) 0.4117(3) 0.0382(10) Uani 1 1 d . . .
H41 H -0.1415 0.6011 0.3898 0.046 Uiso 1 1 calc R . .
C42 C -0.0205(3) 0.59446(10) 0.5030(3) 0.0302(9) Uani 1 1 d . . .
H42 H -0.0697 0.5893 0.5429 0.036 Uiso 1 1 calc R . .
C43 C 0.0594(3) 0.58407(12) 0.6968(3) 0.0355(10) Uani 1 1 d . . .
C44 C 0.0354(4) 0.55554(14) 0.7359(3) 0.0460(12) Uani 1 1 d . . .
H44 H 0.0726 0.5361 0.7240 0.055 Uiso 1 1 calc R . .
C45 C -0.0431(4) 0.55396(18) 0.7935(4) 0.0635(17) Uani 1 1 d . . .
H45 H -0.0587 0.5337 0.8195 0.076 Uiso 1 1 calc R . .
C46 C -0.0961(4) 0.5817(2) 0.8115(4) 0.069(2) Uani 1 1 d . . .
H46 H -0.1473 0.5810 0.8518 0.083 Uiso 1 1 calc R . .
C47 C -0.0757(4) 0.61063(18) 0.7712(4) 0.065(2) Uani 1 1 d . . .
H47 H -0.1151 0.6297 0.7824 0.078 Uiso 1 1 calc R . .
C48 C 0.0017(4) 0.61248(14) 0.7142(3) 0.0480(13) Uani 1 1 d . . .
H48 H 0.0156 0.6327 0.6873 0.058 Uiso 1 1 calc R . .
C49 C 0.2043(4) 0.47206(10) 0.5459(3) 0.0375(10) Uani 1 1 d . . .
H49A H 0.1527 0.4626 0.5813 0.056 Uiso 1 1 calc R . .
H49B H 0.2643 0.4565 0.5433 0.056 Uiso 1 1 calc R . .
H49C H 0.1644 0.4769 0.4836 0.056 Uiso 1 1 calc R . .
C50 C 0.5364(3) 0.54177(9) 0.6863(3) 0.0237(8) Uani 1 1 d . . .
H50 H 0.5546 0.5546 0.7444 0.028 Uiso 1 1 calc R . .
C51 C 0.6063(3) 0.51057(10) 0.7008(3) 0.0280(9) Uani 1 1 d . . .
C52 C 0.6212(5) 0.49493(16) 0.7843(4) 0.069(2) Uani 1 1 d . . .
H52 H 0.5868 0.5035 0.8312 0.083 Uiso 1 1 calc R . .
C53 C 0.6859(6) 0.46672(17) 0.8011(5) 0.087(3) Uani 1 1 d . . .
H53 H 0.6932 0.4558 0.8583 0.105 Uiso 1 1 calc R . .
C54 C 0.7389(4) 0.45468(13) 0.7355(4) 0.0518(14) Uani 1 1 d . . .
H54 H 0.7851 0.4359 0.7476 0.062 Uiso 1 1 calc R . .
C55 C 0.7250(4) 0.46983(11) 0.6525(3) 0.0370(10) Uani 1 1 d . . .
H55 H 0.7602 0.4612 0.6061 0.044 Uiso 1 1 calc R . .
C56 C 0.6596(3) 0.49789(10) 0.6351(3) 0.0321(9) Uani 1 1 d . . .
H56 H 0.6516 0.5084 0.5772 0.039 Uiso 1 1 calc R . .
C57 C 0.5655(3) 0.56330(9) 0.6105(3) 0.0222(8) Uani 1 1 d . . .
C58 C 0.6598(3) 0.58296(10) 0.6287(3) 0.0305(9) Uani 1 1 d . . .
H58 H 0.7074 0.5821 0.6873 0.037 Uiso 1 1 calc R . .
C59 C 0.6851(4) 0.60396(11) 0.5619(3) 0.0360(10) Uani 1 1 d . . .
H59 H 0.7485 0.6177 0.5760 0.043 Uiso 1 1 calc R . .
C60 C 0.6187(4) 0.60493(11) 0.4752(3) 0.0365(10) Uani 1 1 d . . .
H60 H 0.6358 0.6194 0.4300 0.044 Uiso 1 1 calc R . .
C61 C 0.5270(4) 0.58448(10) 0.4551(3) 0.0336(10) Uani 1 1 d . . .
H61 H 0.4825 0.5843 0.3952 0.040 Uiso 1 1 calc R . .
C62 C 0.5001(3) 0.56429(10) 0.5226(3) 0.0263(8) Uani 1 1 d . . .
H62 H 0.4359 0.5509 0.5086 0.032 Uiso 1 1 calc R . .
C63 C 0.2665(4) 0.61827(11) 0.8663(3) 0.0362(10) Uani 1 1 d . . .
H63 H 0.2035 0.6044 0.8345 0.043 Uiso 1 1 calc R . .
C64 C 0.2465(4) 0.65208(12) 0.8226(3) 0.0432(12) Uani 1 1 d . . .
H64A H 0.1721 0.6597 0.8274 0.065 Uiso 1 1 calc R . .
H64B H 0.2520 0.6508 0.7579 0.065 Uiso 1 1 calc R . .
H64C H 0.3024 0.6674 0.8544 0.065 Uiso 1 1 calc R . .
C65 C 0.2541(4) 0.61948(14) 0.9675(3) 0.0510(14) Uani 1 1 d . . .
H65A H 0.3150 0.6323 1.0030 0.076 Uiso 1 1 calc R . .
H65B H 0.2564 0.5972 0.9921 0.076 Uiso 1 1 calc R . .
H65C H 0.1829 0.6297 0.9715 0.076 Uiso 1 1 calc R . .
C66 C 0.4214(4) 0.55760(12) 0.9056(3) 0.0410(11) Uani 1 1 d . . .
H66 H 0.4757 0.5453 0.8764 0.049 Uiso 1 1 calc R . .
C67 C 0.4747(5) 0.56043(17) 1.0073(4) 0.0627(16) Uani 1 1 d . . .
H67A H 0.4233 0.5716 1.0399 0.094 Uiso 1 1 calc R . .
H67B H 0.5438 0.5730 1.0140 0.094 Uiso 1 1 calc R . .
H67C H 0.4910 0.5385 1.0331 0.094 Uiso 1 1 calc R . .
C68 C 0.3174(5) 0.53630(13) 0.8939(4) 0.0512(13) Uani 1 1 d . . .
H68A H 0.3361 0.5153 0.9248 0.077 Uiso 1 1 calc R . .
H68B H 0.2886 0.5325 0.8285 0.077 Uiso 1 1 calc R . .
H68C H 0.2607 0.5474 0.9209 0.077 Uiso 1 1 calc R . .
C69 C 0.5203(3) 0.62709(12) 0.8727(3) 0.0356(10) Uani 1 1 d . . .
H69 H 0.5106 0.6437 0.8225 0.043 Uiso 1 1 calc R . .
C70 C 0.6314(3) 0.61008(12) 0.8710(3) 0.0367(10) Uani 1 1 d . . .
H70A H 0.6918 0.6261 0.8841 0.055 Uiso 1 1 calc R . .
H70B H 0.6293 0.6005 0.8103 0.055 Uiso 1 1 calc R . .
H70C H 0.6441 0.5928 0.9174 0.055 Uiso 1 1 calc R . .
C71 C 0.5302(4) 0.64667(16) 0.9622(4) 0.0614(17) Uani 1 1 d . . .
H71A H 0.5397 0.6316 1.0142 0.092 Uiso 1 1 calc R . .
H71B H 0.4626 0.6596 0.9603 0.092 Uiso 1 1 calc R . .
H71C H 0.5946 0.6613 0.9691 0.092 Uiso 1 1 calc R . .
C72 C 0.7126(7) 0.5555(2) 1.2064(6) 0.055(2) Uiso 0.60 1 d PD . .
H72A H 0.6883 0.5327 1.2079 0.082 Uiso 0.60 1 calc PR . .
H72B H 0.6474 0.5697 1.1892 0.082 Uiso 0.60 1 calc PR . .
H72C H 0.7538 0.5618 1.2672 0.082 Uiso 0.60 1 calc PR . .
C73 C 0.7871(7) 0.5591(2) 1.1367(6) 0.067(3) Uiso 0.60 1 d PD . .
H73A H 0.7455 0.5516 1.0764 0.081 Uiso 0.60 1 calc PR . .
H73B H 0.8037 0.5826 1.1308 0.081 Uiso 0.60 1 calc PR . .
C74 C 0.8948(8) 0.5408(3) 1.1585(8) 0.103(4) Uiso 0.60 1 d PD . .
H74A H 0.8791 0.5182 1.1759 0.124 Uiso 0.60 1 calc PR . .
H74B H 0.9422 0.5511 1.2125 0.124 Uiso 0.60 1 calc PR . .
C75 C 0.9601(10) 0.5392(3) 1.0821(10) 0.120(5) Uiso 0.60 1 d PD . .
H75A H 1.0155 0.5214 1.0960 0.143 Uiso 0.60 1 calc PR . .
H75B H 0.9085 0.5334 1.0245 0.143 Uiso 0.60 1 calc PR . .
C76 C 1.0194(11) 0.5701(3) 1.0670(9) 0.101(4) Uiso 0.60 1 d PD . .
H76A H 0.9661 0.5857 1.0331 0.152 Uiso 0.60 1 calc PR . .
H76B H 1.0769 0.5652 1.0317 0.152 Uiso 0.60 1 calc PR . .
H76C H 1.0538 0.5795 1.1263 0.152 Uiso 0.60 1 calc PR . .


_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 1.878(3) . ?
Ge1 Zn1 2.4767(7) . ?
Zn1 N4 1.902(3) . ?
Si1 N1 1.747(3) . ?
Si1 C28 1.864(4) . ?
Si1 C27 1.867(4) . ?
Si1 C29 1.869(4) . ?
N1 B1 1.459(5) . ?
C1 C2 1.337(5) . ?
C1 N2 1.402(5) . ?
C1 H1 0.9500 . ?
B1 N3 1.444(5) . ?
B1 N2 1.447(5) . ?
Si2 N4 1.735(3) . ?
Si2 C63 1.898(4) . ?
Si2 C66 1.901(5) . ?
Si2 C69 1.907(4) . ?
N2 C3 1.444(5) . ?
C2 N3 1.407(5) . ?
C2 H2 0.9500 . ?
N3 C15 1.438(5) . ?
C3 C8 1.401(5) . ?
C3 C4 1.404(5) . ?
N4 C30 1.425(5) . ?
C4 C5 1.392(5) . ?
C4 C9 1.519(5) . ?
C5 C6 1.384(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.367(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.393(6) . ?
C7 H7 0.9500 . ?
C8 C12 1.518(6) . ?
C9 C11 1.533(6) . ?
C9 C10 1.533(6) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C14 1.525(6) . ?
C12 C13 1.528(7) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.397(6) . ?
C15 C20 1.400(6) . ?
C16 C17 1.408(5) . ?
C16 C21 1.524(5) . ?
C17 C18 1.369(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.374(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.398(6) . ?
C19 H19 0.9500 . ?
C20 C24 1.515(6) . ?
C21 C23 1.531(6) . ?
C21 C22 1.536(6) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.522(8) . ?
C24 C26 1.528(7) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.412(5) . ?
C30 C35 1.419(5) . ?
C31 C32 1.385(5) . ?
C31 C36 1.524(5) . ?
C32 C33 1.381(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.396(6) . ?
C33 C49 1.508(6) . ?
C34 C35 1.397(5) . ?
C34 H34 0.9500 . ?
C35 C50 1.529(5) . ?
C36 C37 1.519(6) . ?
C36 C43 1.528(6) . ?
C36 H36 1.0000 . ?
C37 C42 1.393(6) . ?
C37 C38 1.397(6) . ?
C38 C39 1.378(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.386(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.379(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.388(6) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.361(7) . ?
C43 C48 1.410(6) . ?
C44 C45 1.410(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.360(9) . ?
C45 H45 0.9500 . ?
C46 C47 1.371(9) . ?
C46 H46 0.9500 . ?
C47 C48 1.395(8) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C57 1.527(5) . ?
C50 C51 1.529(5) . ?
C50 H50 1.0000 . ?
C51 C52 1.379(6) . ?
C51 C56 1.380(6) . ?
C52 C53 1.395(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.367(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.363(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.395(6) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.391(5) . ?
C57 C62 1.395(6) . ?
C58 C59 1.394(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.385(7) . ?
C59 H59 0.9500 . ?
C60 C61 1.387(6) . ?
C60 H60 0.9500 . ?
C61 C62 1.389(6) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C64 1.527(7) . ?
C63 C65 1.544(6) . ?
C63 H63 1.0000 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C68 1.527(7) . ?
C66 C67 1.532(7) . ?
C66 H66 1.0000 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.536(6) . ?
C69 C71 1.539(6) . ?
C69 H69 1.0000 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C73 1.520(7) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.498(7) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.514(7) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.496(7) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 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
N1 Ge1 Zn1 107.79(10) . . ?
N4 Zn1 Ge1 160.38(10) . . ?
N1 Si1 C28 111.04(18) . . ?
N1 Si1 C27 109.19(18) . . ?
C28 Si1 C27 109.3(2) . . ?
N1 Si1 C29 110.93(18) . . ?
C28 Si1 C29 110.0(2) . . ?
C27 Si1 C29 106.2(2) . . ?
B1 N1 Si1 123.3(3) . . ?
B1 N1 Ge1 109.0(3) . . ?
Si1 N1 Ge1 127.21(18) . . ?
C2 C1 N2 109.7(3) . . ?
C2 C1 H1 125.2 . . ?
N2 C1 H1 125.2 . . ?
N3 B1 N2 104.0(3) . . ?
N3 B1 N1 127.1(3) . . ?
N2 B1 N1 128.8(3) . . ?
N4 Si2 C63 110.99(18) . . ?
N4 Si2 C66 109.10(19) . . ?
C63 Si2 C66 109.9(2) . . ?
N4 Si2 C69 104.33(17) . . ?
C63 Si2 C69 109.97(19) . . ?
C66 Si2 C69 112.4(2) . . ?
C1 N2 C3 121.3(3) . . ?
C1 N2 B1 108.4(3) . . ?
C3 N2 B1 129.8(3) . . ?
C1 C2 N3 109.4(3) . . ?
C1 C2 H2 125.3 . . ?
N3 C2 H2 125.3 . . ?
C2 N3 C15 120.9(3) . . ?
C2 N3 B1 108.5(3) . . ?
C15 N3 B1 130.5(3) . . ?
C8 C3 C4 121.2(3) . . ?
C8 C3 N2 119.1(3) . . ?
C4 C3 N2 119.7(3) . . ?
C30 N4 Si2 124.0(3) . . ?
C30 N4 Zn1 113.5(2) . . ?
Si2 N4 Zn1 122.51(18) . . ?
C5 C4 C3 118.1(4) . . ?
C5 C4 C9 118.4(4) . . ?
C3 C4 C9 123.3(3) . . ?
C6 C5 C4 121.0(4) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C7 C6 C5 120.1(4) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C8 121.4(4) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C7 C8 C3 118.2(4) . . ?
C7 C8 C12 118.7(4) . . ?
C3 C8 C12 122.9(4) . . ?
C4 C9 C11 113.7(3) . . ?
C4 C9 C10 109.9(3) . . ?
C11 C9 C10 108.5(3) . . ?
C4 C9 H9 108.2 . . ?
C11 C9 H9 108.2 . . ?
C10 C9 H9 108.2 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 C14 112.5(4) . . ?
C8 C12 C13 110.3(4) . . ?
C14 C12 C13 110.9(4) . . ?
C8 C12 H12 107.6 . . ?
C14 C12 H12 107.6 . . ?
C13 C12 H12 107.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 121.8(3) . . ?
C16 C15 N3 119.3(3) . . ?
C20 C15 N3 118.9(4) . . ?
C15 C16 C17 118.0(4) . . ?
C15 C16 C21 122.9(3) . . ?
C17 C16 C21 119.1(4) . . ?
C18 C17 C16 120.6(4) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 120.8(4) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C18 C19 C20 121.0(4) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C15 117.9(4) . . ?
C19 C20 C24 120.9(4) . . ?
C15 C20 C24 121.2(4) . . ?
C16 C21 C23 112.2(3) . . ?
C16 C21 C22 110.7(3) . . ?
C23 C21 C22 110.0(3) . . ?
C16 C21 H21 107.9 . . ?
C23 C21 H21 107.9 . . ?
C22 C21 H21 107.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 C25 110.6(4) . . ?
C20 C24 C26 113.0(4) . . ?
C25 C24 C26 111.0(4) . . ?
C20 C24 H24 107.3 . . ?
C25 C24 H24 107.3 . . ?
C26 C24 H24 107.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si1 C29 H29A 109.5 . . ?
Si1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C35 117.2(3) . . ?
C31 C30 N4 123.0(3) . . ?
C35 C30 N4 119.6(3) . . ?
C32 C31 C30 120.2(3) . . ?
C32 C31 C36 118.0(3) . . ?
C30 C31 C36 121.4(3) . . ?
C33 C32 C31 123.0(4) . . ?
C33 C32 H32 118.5 . . ?
C31 C32 H32 118.5 . . ?
C32 C33 C34 117.0(4) . . ?
C32 C33 C49 120.8(4) . . ?
C34 C33 C49 122.2(4) . . ?
C33 C34 C35 121.9(3) . . ?
C33 C34 H34 119.0 . . ?
C35 C34 H34 119.0 . . ?
C34 C35 C30 120.2(3) . . ?
C34 C35 C50 120.5(3) . . ?
C30 C35 C50 118.7(3) . . ?
C37 C36 C31 109.7(3) . . ?
C37 C36 C43 112.8(3) . . ?
C31 C36 C43 114.7(4) . . ?
C37 C36 H36 106.4 . . ?
C31 C36 H36 106.4 . . ?
C43 C36 H36 106.4 . . ?
C42 C37 C38 117.3(4) . . ?
C42 C37 C36 123.3(4) . . ?
C38 C37 C36 119.4(4) . . ?
C39 C38 C37 121.9(4) . . ?
C39 C38 H38 119.0 . . ?
C37 C38 H38 119.0 . . ?
C38 C39 C40 120.0(4) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C41 C40 C39 119.2(4) . . ?
C41 C40 H40 120.4 . . ?
C39 C40 H40 120.4 . . ?
C40 C41 C42 120.8(4) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
C41 C42 C37 120.9(4) . . ?
C41 C42 H42 119.6 . . ?
C37 C42 H42 119.6 . . ?
C44 C43 C48 118.0(4) . . ?
C44 C43 C36 124.4(4) . . ?
C48 C43 C36 117.6(4) . . ?
C43 C44 C45 122.0(5) . . ?
C43 C44 H44 119.0 . . ?
C45 C44 H44 119.0 . . ?
C46 C45 C44 119.4(6) . . ?
C46 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
C45 C46 C47 119.9(5) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
C46 C47 C48 121.1(5) . . ?
C46 C47 H47 119.4 . . ?
C48 C47 H47 119.4 . . ?
C47 C48 C43 119.6(6) . . ?
C47 C48 H48 120.2 . . ?
C43 C48 H48 120.2 . . ?
C33 C49 H49A 109.5 . . ?
C33 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C33 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C57 C50 C51 112.3(3) . . ?
C57 C50 C35 108.9(3) . . ?
C51 C50 C35 114.3(3) . . ?
C57 C50 H50 107.0 . . ?
C51 C50 H50 107.0 . . ?
C35 C50 H50 107.0 . . ?
C52 C51 C56 117.9(4) . . ?
C52 C51 C50 119.1(4) . . ?
C56 C51 C50 123.0(4) . . ?
C51 C52 C53 121.0(5) . . ?
C51 C52 H52 119.5 . . ?
C53 C52 H52 119.5 . . ?
C54 C53 C52 120.3(5) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C55 C54 C53 119.4(4) . . ?
C55 C54 H54 120.3 . . ?
C53 C54 H54 120.3 . . ?
C54 C55 C56 120.5(4) . . ?
C54 C55 H55 119.7 . . ?
C56 C55 H55 119.7 . . ?
C51 C56 C55 120.8(4) . . ?
C51 C56 H56 119.6 . . ?
C55 C56 H56 119.6 . . ?
C58 C57 C62 118.0(4) . . ?
C58 C57 C50 119.7(4) . . ?
C62 C57 C50 122.3(3) . . ?
C57 C58 C59 120.6(4) . . ?
C57 C58 H58 119.7 . . ?
C59 C58 H58 119.7 . . ?
C60 C59 C58 120.7(4) . . ?
C60 C59 H59 119.7 . . ?
C58 C59 H59 119.7 . . ?
C59 C60 C61 119.2(4) . . ?
C59 C60 H60 120.4 . . ?
C61 C60 H60 120.4 . . ?
C60 C61 C62 120.0(4) . . ?
C60 C61 H61 120.0 . . ?
C62 C61 H61 120.0 . . ?
C61 C62 C57 121.5(4) . . ?
C61 C62 H62 119.3 . . ?
C57 C62 H62 119.3 . . ?
C64 C63 C65 110.4(4) . . ?
C64 C63 Si2 112.6(3) . . ?
C65 C63 Si2 116.7(3) . . ?
C64 C63 H63 105.4 . . ?
C65 C63 H63 105.4 . . ?
Si2 C63 H63 105.4 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C68 C66 C67 109.9(4) . . ?
C68 C66 Si2 113.1(3) . . ?
C67 C66 Si2 115.0(4) . . ?
C68 C66 H66 106.0 . . ?
C67 C66 H66 106.0 . . ?
Si2 C66 H66 106.0 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 C71 109.3(4) . . ?
C70 C69 Si2 112.3(3) . . ?
C71 C69 Si2 117.2(3) . . ?
C70 C69 H69 105.7 . . ?
C71 C69 H69 105.7 . . ?
Si2 C69 H69 105.7 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C73 C72 H72A 109.5 . . ?
C73 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C73 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C74 C73 C72 115.3(6) . . ?
C74 C73 H73A 108.5 . . ?
C72 C73 H73A 108.5 . . ?
C74 C73 H73B 108.5 . . ?
C72 C73 H73B 108.5 . . ?
H73A C73 H73B 107.5 . . ?
C73 C74 C75 115.6(7) . . ?
C73 C74 H74A 108.4 . . ?
C75 C74 H74A 108.4 . . ?
C73 C74 H74B 108.4 . . ?
C75 C74 H74B 108.4 . . ?
H74A C74 H74B 107.4 . . ?
C76 C75 C74 114.9(7) . . ?
C76 C75 H75A 108.5 . . ?
C74 C75 H75A 108.5 . . ?
C76 C75 H75B 108.5 . . ?
C74 C75 H75B 108.5 . . ?
H75A C75 H75B 107.5 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.112
_refine_diff_density_min         -1.095
_refine_diff_density_rms         0.081
####################################################################### 
# 
# 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_cmpd3
_database_code_depnum_ccdc_archive 'CCDC 1576728'
_audit_update_record             
;
2017-09-27 deposited with the CCDC.
2017-11-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C71 H95 B Ge N4 Si2 Zn'
_chemical_formula_weight         1209.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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                   12.899(3)
_cell_length_b                   15.071(3)
_cell_length_c                   19.496(4)
_cell_angle_alpha                82.02(3)
_cell_angle_beta                 88.06(3)
_cell_angle_gamma                65.04(3)
_cell_volume                     3401.4(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12638
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      25.50

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1288
_exptl_absorpt_coefficient_mu    0.871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.916
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_process_details   XDS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71090
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'Australian Synchrotron'
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_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            57853
_diffrn_reflns_av_R_equivalents  0.0877
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         25.50
_reflns_number_total             12638
_reflns_number_gt                9988
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Blu-Ice (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    X-Seed
_computing_publication_material  CifTAB

_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.
 The carbon atoms of the three isopropyl groups bonded to Si were found to be
 disordered over two sites. This disorder was successfully modelled with the 
 carbons of the minor set reined isotropically and the carbons of the major
 set refined anisotropically.
 The Ge atom was found to be disordered over two sites. This disorder was
 modelled and the major Ge position refined anisotropically, while the minor
 position was refined isotropically. The positional parameters of the two hydride
 ligands were refined isotropically.
;

_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)+(0.0638P)²+4.2368P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12638
_refine_ls_number_parameters     794
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0541
_refine_ls_wR_factor_ref         0.1387
_refine_ls_wR_factor_gt          0.1289
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.039
_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 0.70923(4) 0.59893(4) 0.29218(2) 0.0284(2) Uani 0.863(3) 1 d PD A 3
Zn1 Zn 0.53150(3) 0.74206(3) 0.29518(2) 0.02885(12) Uani 1 1 d . . .
Si1 Si 0.69481(8) 0.60178(7) 0.13164(5) 0.0333(2) Uani 1 1 d . A .
N1 N 0.7421(2) 0.53434(19) 0.21352(14) 0.0299(6) Uani 1 1 d D . .
C1 C 0.9723(3) 0.2784(3) 0.25183(18) 0.0346(8) Uani 1 1 d . A .
H1 H 1.0426 0.2294 0.2722 0.042 Uiso 1 1 calc R . .
B1 B 0.8188(3) 0.4297(3) 0.22106(19) 0.0300(8) Uani 1 1 d . A .
Si2 Si 0.27188(7) 0.84249(6) 0.25761(5) 0.0286(2) Uani 1 1 d D . .
N2 N 0.9249(2) 0.3780(2) 0.26094(14) 0.0298(6) Uani 1 1 d . . .
C2 C 0.9030(3) 0.2628(3) 0.20970(18) 0.0351(8) Uani 1 1 d . . .
H2 H 0.9168 0.2010 0.1957 0.042 Uiso 1 1 calc R A .
N3 N 0.8076(2) 0.3518(2) 0.18973(14) 0.0299(6) Uani 1 1 d . A .
C3 C 0.9792(3) 0.4129(2) 0.30731(17) 0.0310(7) Uani 1 1 d . A .
N4 N 0.3916(2) 0.85533(18) 0.28433(13) 0.0244(5) Uani 1 1 d . A .
C4 C 0.9779(3) 0.3842(2) 0.37874(18) 0.0331(7) Uani 1 1 d . . .
C5 C 1.0286(3) 0.4216(3) 0.4226(2) 0.0396(9) Uani 1 1 d . A .
H5 H 1.0288 0.4039 0.4713 0.048 Uiso 1 1 calc R . .
C6 C 1.0782(3) 0.4836(3) 0.3963(2) 0.0444(9) Uani 1 1 d . . .
H6 H 1.1108 0.5092 0.4270 0.053 Uiso 1 1 calc R A .
C7 C 1.0812(3) 0.5089(3) 0.3259(2) 0.0436(9) Uani 1 1 d . A .
H7 H 1.1171 0.5506 0.3085 0.052 Uiso 1 1 calc R . .
C8 C 1.0318(3) 0.4736(3) 0.27987(19) 0.0376(8) Uani 1 1 d . . .
C9 C 0.9279(3) 0.3129(3) 0.40959(18) 0.0352(8) Uani 1 1 d . A .
H9 H 0.8846 0.3036 0.3717 0.042 Uiso 1 1 calc R . .
C10 C 0.8448(4) 0.3503(3) 0.4679(2) 0.0483(10) Uani 1 1 d . . .
H10A H 0.8854 0.3585 0.5064 0.072 Uiso 1 1 calc R A .
H10B H 0.8134 0.3023 0.4841 0.072 Uiso 1 1 calc R . .
H10C H 0.7822 0.4139 0.4506 0.072 Uiso 1 1 calc R . .
C11 C 1.0233(3) 0.2119(3) 0.4361(2) 0.0464(9) Uani 1 1 d . . .
H11A H 1.0746 0.1866 0.3983 0.070 Uiso 1 1 calc R A .
H11B H 0.9896 0.1658 0.4531 0.070 Uiso 1 1 calc R . .
H11C H 1.0666 0.2185 0.4739 0.070 Uiso 1 1 calc R . .
C12 C 1.0412(4) 0.4985(3) 0.2023(2) 0.0484(10) Uani 1 1 d . A .
H12 H 0.9888 0.4783 0.1786 0.058 Uiso 1 1 calc R . .
C13 C 1.1612(5) 0.4399(4) 0.1789(3) 0.0729(14) Uani 1 1 d . . .
H13A H 1.2149 0.4585 0.2010 0.109 Uiso 1 1 calc R A .
H13B H 1.1639 0.4541 0.1285 0.109 Uiso 1 1 calc R . .
H13C H 1.1825 0.3692 0.1923 0.109 Uiso 1 1 calc R . .
C14 C 1.0025(4) 0.6104(4) 0.1796(3) 0.0598(12) Uani 1 1 d . . .
H14A H 1.0554 0.6319 0.1995 0.090 Uiso 1 1 calc R A .
H14B H 0.9253 0.6467 0.1960 0.090 Uiso 1 1 calc R . .
H14C H 1.0021 0.6237 0.1290 0.090 Uiso 1 1 calc R . .
C15 C 0.7089(3) 0.3516(2) 0.15859(18) 0.0315(7) Uani 1 1 d . . .
C16 C 0.6129(3) 0.3649(3) 0.1998(2) 0.0400(8) Uani 1 1 d . A .
C17 C 0.5150(4) 0.3710(3) 0.1678(3) 0.0586(12) Uani 1 1 d . . .
H17 H 0.4484 0.3820 0.1942 0.070 Uiso 1 1 calc R A .
C18 C 0.5126(4) 0.3616(4) 0.0986(3) 0.0656(14) Uani 1 1 d . A .
H18 H 0.4440 0.3681 0.0775 0.079 Uiso 1 1 calc R . .
C19 C 0.6090(4) 0.3427(3) 0.0602(2) 0.0573(12) Uani 1 1 d . . .
H19 H 0.6074 0.3336 0.0131 0.069 Uiso 1 1 calc R A .
C20 C 0.7091(3) 0.3368(3) 0.08946(19) 0.0393(8) Uani 1 1 d . A .
C21 C 0.6191(4) 0.3651(3) 0.2771(2) 0.0538(11) Uani 1 1 d . . .
H21 H 0.6795 0.3874 0.2863 0.065 Uiso 1 1 calc R A .
C22 C 0.6566(6) 0.2606(4) 0.3139(3) 0.0869(19) Uani 1 1 d . A .
H22A H 0.5986 0.2368 0.3060 0.130 Uiso 1 1 calc R . .
H22B H 0.6657 0.2598 0.3637 0.130 Uiso 1 1 calc R . .
H22C H 0.7297 0.2175 0.2957 0.130 Uiso 1 1 calc R . .
C23 C 0.5092(6) 0.4335(4) 0.3068(3) 0.097(2) Uani 1 1 d . A .
H23A H 0.4860 0.5008 0.2828 0.145 Uiso 1 1 calc R . .
H23B H 0.5213 0.4325 0.3563 0.145 Uiso 1 1 calc R . .
H23C H 0.4492 0.4114 0.3006 0.145 Uiso 1 1 calc R . .
C24 C 0.8146(4) 0.3103(3) 0.0458(2) 0.0502(10) Uani 1 1 d . . .
H24 H 0.8710 0.3259 0.0697 0.060 Uiso 1 1 calc R A .
C25 C 0.7911(6) 0.3689(5) -0.0269(2) 0.088(2) Uani 1 1 d . A .
H25A H 0.7405 0.3512 -0.0529 0.132 Uiso 1 1 calc R . .
H25B H 0.8634 0.3531 -0.0510 0.132 Uiso 1 1 calc R . .
H25C H 0.7544 0.4397 -0.0236 0.132 Uiso 1 1 calc R . .
C26 C 0.8697(4) 0.1999(4) 0.0407(2) 0.0595(12) Uani 1 1 d . A .
H26A H 0.8922 0.1627 0.0872 0.089 Uiso 1 1 calc R . .
H26B H 0.9375 0.1844 0.0121 0.089 Uiso 1 1 calc R . .
H26C H 0.8148 0.1818 0.0195 0.089 Uiso 1 1 calc R . .
C27 C 0.6642(3) 0.7339(3) 0.1338(2) 0.0424(9) Uani 1 1 d . . .
H27A H 0.5965 0.7642 0.1613 0.064 Uiso 1 1 calc R A .
H27B H 0.6502 0.7691 0.0864 0.064 Uiso 1 1 calc R . .
H27C H 0.7300 0.7377 0.1547 0.064 Uiso 1 1 calc R . .
C28 C 0.5603(3) 0.6002(3) 0.1021(2) 0.0429(9) Uani 1 1 d . . .
H28A H 0.5772 0.5360 0.0875 0.064 Uiso 1 1 calc R A .
H28B H 0.5261 0.6526 0.0629 0.064 Uiso 1 1 calc R . .
H28C H 0.5067 0.6113 0.1402 0.064 Uiso 1 1 calc R . .
C29 C 0.8078(4) 0.5571(3) 0.0659(2) 0.0462(9) Uani 1 1 d . . .
H29A H 0.8714 0.5731 0.0759 0.069 Uiso 1 1 calc R A .
H29B H 0.7754 0.5895 0.0195 0.069 Uiso 1 1 calc R . .
H29C H 0.8357 0.4854 0.0678 0.069 Uiso 1 1 calc R . .
C30 C 0.3820(2) 0.9469(2) 0.30400(16) 0.0232(6) Uani 1 1 d . . .
C31 C 0.3652(2) 0.9631(2) 0.37410(16) 0.0250(6) Uani 1 1 d . A .
C32 C 0.3438(3) 1.0555(2) 0.39230(17) 0.0281(7) Uani 1 1 d . . .
H32 H 0.3287 1.0660 0.4392 0.034 Uiso 1 1 calc R A .
C33 C 0.3436(3) 1.1328(2) 0.34401(17) 0.0275(7) Uani 1 1 d . A .
C34 C 0.3718(3) 1.1131(2) 0.27690(17) 0.0276(7) Uani 1 1 d . . .
H34 H 0.3785 1.1629 0.2438 0.033 Uiso 1 1 calc R A .
C35 C 0.3908(2) 1.0219(2) 0.25600(16) 0.0259(6) Uani 1 1 d . A .
C36 C 0.3786(3) 0.8772(2) 0.43039(16) 0.0272(7) Uani 1 1 d . . .
H36 H 0.3333 0.8439 0.4140 0.033 Uiso 1 1 calc R A .
C37 C 0.3296(3) 0.9106(2) 0.49840(17) 0.0297(7) Uani 1 1 d . A .
C38 C 0.2144(3) 0.9353(3) 0.51098(19) 0.0422(9) Uani 1 1 d . . .
H38 H 0.1685 0.9270 0.4776 0.051 Uiso 1 1 calc R A .
C39 C 0.1659(3) 0.9715(4) 0.5710(2) 0.0542(11) Uani 1 1 d . A .
H39 H 0.0866 0.9902 0.5780 0.065 Uiso 1 1 calc R . .
C40 C 0.2330(3) 0.9808(3) 0.6213(2) 0.0475(10) Uani 1 1 d . . .
H40 H 0.1999 1.0043 0.6632 0.057 Uiso 1 1 calc R A .
C41 C 0.3472(3) 0.9562(3) 0.61073(19) 0.0382(8) Uani 1 1 d . A .
H41 H 0.3928 0.9633 0.6449 0.046 Uiso 1 1 calc R . .
C42 C 0.3957(3) 0.9207(2) 0.54969(18) 0.0332(7) Uani 1 1 d . . .
H42 H 0.4749 0.9030 0.5428 0.040 Uiso 1 1 calc R A .
C43 C 0.5028(3) 0.7999(2) 0.43890(16) 0.0293(7) Uani 1 1 d . A .
C44 C 0.5254(3) 0.7064(3) 0.47426(19) 0.0392(8) Uani 1 1 d . . .
H44 H 0.4639 0.6924 0.4925 0.047 Uiso 1 1 calc R A .
C45 C 0.6365(4) 0.6335(3) 0.4832(2) 0.0479(10) Uani 1 1 d . A .
H45 H 0.6505 0.5700 0.5071 0.058 Uiso 1 1 calc R . .
C46 C 0.7260(4) 0.6531(3) 0.4574(2) 0.0491(11) Uani 1 1 d . . .
H46 H 0.8019 0.6029 0.4632 0.059 Uiso 1 1 calc R A .
C47 C 0.7061(3) 0.7453(3) 0.4233(2) 0.0450(9) Uani 1 1 d . A .
H47 H 0.7683 0.7590 0.4058 0.054 Uiso 1 1 calc R . .
C48 C 0.5939(3) 0.8191(3) 0.41430(19) 0.0362(8) Uani 1 1 d . . .
H48 H 0.5805 0.8828 0.3910 0.043 Uiso 1 1 calc R A .
C49 C 0.3180(3) 1.2330(2) 0.36387(19) 0.0365(8) Uani 1 1 d . . .
H49A H 0.3784 1.2532 0.3472 0.055 Uiso 1 1 calc R A .
H49B H 0.3147 1.2297 0.4144 0.055 Uiso 1 1 calc R . .
H49C H 0.2443 1.2812 0.3429 0.055 Uiso 1 1 calc R . .
C50 C 0.4312(3) 1.0046(2) 0.18279(17) 0.0289(7) Uani 1 1 d . . .
H50 H 0.4473 0.9344 0.1794 0.035 Uiso 1 1 calc R A .
C51 C 0.3452(3) 1.0675(3) 0.12417(18) 0.0325(7) Uani 1 1 d . A .
C52 C 0.2418(3) 1.1470(3) 0.13307(19) 0.0369(8) Uani 1 1 d . . .
H52 H 0.2225 1.1662 0.1778 0.044 Uiso 1 1 calc R A .
C53 C 0.1668(3) 1.1984(3) 0.0773(2) 0.0485(10) Uani 1 1 d . A .
H53 H 0.0969 1.2529 0.0842 0.058 Uiso 1 1 calc R . .
C54 C 0.1927(4) 1.1711(3) 0.0120(2) 0.0536(11) Uani 1 1 d . . .
H54 H 0.1411 1.2069 -0.0261 0.064 Uiso 1 1 calc R A .
C55 C 0.2944(4) 1.0912(3) 0.0020(2) 0.0514(10) Uani 1 1 d . A .
H55 H 0.3120 1.0710 -0.0426 0.062 Uiso 1 1 calc R . .
C56 C 0.3702(3) 1.0410(3) 0.05762(19) 0.0422(9) Uani 1 1 d . . .
H56 H 0.4407 0.9874 0.0503 0.051 Uiso 1 1 calc R A .
C57 C 0.5467(3) 1.0111(3) 0.17531(18) 0.0326(7) Uani 1 1 d . A .
C58 C 0.6423(3) 0.9352(3) 0.2102(2) 0.0385(8) Uani 1 1 d . . .
H58 H 0.6344 0.8810 0.2372 0.046 Uiso 1 1 calc R A .
C59 C 0.7491(3) 0.9376(3) 0.2062(2) 0.0499(10) Uani 1 1 d . A .
H59 H 0.8139 0.8844 0.2292 0.060 Uiso 1 1 calc R . .
C60 C 0.7603(4) 1.0165(4) 0.1690(3) 0.0640(13) Uani 1 1 d . . .
H60 H 0.8332 1.0181 0.1661 0.077 Uiso 1 1 calc R A .
C61 C 0.6680(4) 1.0929(4) 0.1362(3) 0.0706(15) Uani 1 1 d . A .
H61 H 0.6761 1.1485 0.1115 0.085 Uiso 1 1 calc R . .
C62 C 0.5598(3) 1.0899(3) 0.1387(3) 0.0547(11) Uani 1 1 d . . .
H62 H 0.4958 1.1430 0.1149 0.066 Uiso 1 1 calc R A .
C63 C 0.1447(3) 0.9083(3) 0.3094(2) 0.0335(9) Uani 0.872(4) 1 d PD A 1
H63 H 0.1728 0.8931 0.3587 0.040 Uiso 0.872(4) 1 calc PR A 1
C64 C 0.0492(3) 0.8715(4) 0.3077(3) 0.0525(13) Uani 0.872(4) 1 d PD A 1
H64A H -0.0102 0.9035 0.3402 0.079 Uiso 0.872(4) 1 calc PR A 1
H64B H 0.0820 0.7997 0.3211 0.079 Uiso 0.872(4) 1 calc PR A 1
H64C H 0.0155 0.8881 0.2607 0.079 Uiso 0.872(4) 1 calc PR A 1
C65 C 0.0942(6) 1.0216(4) 0.2914(4) 0.045(2) Uani 0.872(4) 1 d PD A 1
H65A H 0.0709 1.0403 0.2422 0.068 Uiso 0.872(4) 1 calc PR A 1
H65B H 0.1521 1.0448 0.3007 0.068 Uiso 0.872(4) 1 calc PR A 1
H65C H 0.0276 1.0517 0.3198 0.068 Uiso 0.872(4) 1 calc PR A 1
C66 C 0.2357(3) 0.8930(3) 0.16198(18) 0.0329(9) Uani 0.872(4) 1 d PD A 1
H66 H 0.2365 0.9597 0.1565 0.039 Uiso 0.872(4) 1 calc PR A 1
C67 C 0.1169(3) 0.9114(4) 0.1334(2) 0.0458(12) Uani 0.872(4) 1 d PD A 1
H67A H 0.1079 0.9416 0.0848 0.069 Uiso 0.872(4) 1 calc PR A 1
H67B H 0.0571 0.9559 0.1606 0.069 Uiso 0.872(4) 1 calc PR A 1
H67C H 0.1106 0.8484 0.1367 0.069 Uiso 0.872(4) 1 calc PR A 1
C68 C 0.3288(4) 0.8338(5) 0.1132(3) 0.0382(13) Uani 0.872(4) 1 d PD A 1
H68A H 0.3276 0.7694 0.1124 0.057 Uiso 0.872(4) 1 calc PR A 1
H68B H 0.4041 0.8241 0.1301 0.057 Uiso 0.872(4) 1 calc PR A 1
H68C H 0.3137 0.8705 0.0663 0.057 Uiso 0.872(4) 1 calc PR A 1
C69 C 0.3174(3) 0.7046(3) 0.27270(18) 0.0316(9) Uani 0.872(4) 1 d PD A 1
H69 H 0.3977 0.6737 0.2566 0.038 Uiso 0.872(4) 1 calc PR A 1
C70 C 0.2478(4) 0.6662(3) 0.2329(2) 0.0443(11) Uani 0.872(4) 1 d PD A 1
H70A H 0.2788 0.5941 0.2438 0.066 Uiso 0.872(4) 1 calc PR A 1
H70B H 0.2523 0.6844 0.1830 0.066 Uiso 0.872(4) 1 calc PR A 1
H70C H 0.1677 0.6955 0.2464 0.066 Uiso 0.872(4) 1 calc PR A 1
C71 C 0.3215(4) 0.6664(4) 0.3512(2) 0.0392(12) Uani 0.872(4) 1 d PD A 1
H71A H 0.2470 0.7027 0.3710 0.059 Uiso 0.872(4) 1 calc PR A 1
H71B H 0.3806 0.6768 0.3747 0.059 Uiso 0.872(4) 1 calc PR A 1
H71C H 0.3393 0.5958 0.3575 0.059 Uiso 0.872(4) 1 calc PR A 1
Ge1A Ge 0.6794(7) 0.5717(7) 0.3057(3) 0.106(3) Uiso 0.137(3) 1 d PD A 4
H1A H 0.800(3) 0.635(3) 0.304(3) 0.077(16) Uiso 1 1 d D . .
H2A H 0.715(4) 0.523(2) 0.3536(15) 0.060(13) Uiso 1 1 d D . .
C63A C 0.2176(19) 0.7849(18) 0.3349(9) 0.040(7) Uiso 0.128(4) 1 d PD A 2
H63A H 0.2107 0.8298 0.3697 0.048 Uiso 0.128(4) 1 calc PR A 2
C64A C 0.1000(18) 0.780(2) 0.3404(16) 0.042(7) Uiso 0.128(4) 1 d PD A 2
H64D H 0.0814 0.7634 0.2970 0.064 Uiso 0.128(4) 1 calc PR A 2
H64E H 0.0410 0.8443 0.3491 0.064 Uiso 0.128(4) 1 calc PR A 2
H64F H 0.1031 0.7293 0.3787 0.064 Uiso 0.128(4) 1 calc PR A 2
C65A C 0.312(2) 0.687(3) 0.369(3) 0.08(2) Uiso 0.128(4) 1 d PD A 2
H65D H 0.3863 0.6904 0.3655 0.117 Uiso 0.128(4) 1 calc PR A 2
H65E H 0.3148 0.6323 0.3459 0.117 Uiso 0.128(4) 1 calc PR A 2
H65F H 0.2957 0.6750 0.4183 0.117 Uiso 0.128(4) 1 calc PR A 2
C66A C 0.1433(14) 0.9641(11) 0.2427(13) 0.037(7) Uiso 0.128(4) 1 d PD A 2
H66A H 0.1725 1.0075 0.2126 0.045 Uiso 0.128(4) 1 calc PR A 2
C67A C 0.099(4) 1.019(3) 0.3063(16) 0.023(11) Uiso 0.128(4) 1 d PD A 2
H67D H 0.0222 1.0716 0.2957 0.035 Uiso 0.128(4) 1 calc PR A 2
H67E H 0.1507 1.0477 0.3177 0.035 Uiso 0.128(4) 1 calc PR A 2
H67F H 0.0963 0.9723 0.3459 0.035 Uiso 0.128(4) 1 calc PR A 2
C68A C 0.043(2) 0.969(3) 0.1993(16) 0.057(9) Uiso 0.128(4) 1 d PD A 2
H68D H 0.0041 0.9326 0.2264 0.086 Uiso 0.128(4) 1 calc PR A 2
H68E H 0.0714 0.9400 0.1569 0.086 Uiso 0.128(4) 1 calc PR A 2
H68F H -0.0120 1.0384 0.1873 0.086 Uiso 0.128(4) 1 calc PR A 2
C69A C 0.315(2) 0.7541(16) 0.1931(11) 0.058(9) Uiso 0.128(4) 1 d PD A 2
H69A H 0.3950 0.7036 0.2031 0.070 Uiso 0.128(4) 1 calc PR A 2
C70A C 0.310(4) 0.827(3) 0.128(2) 0.036(12) Uiso 0.128(4) 1 d PD A 2
H70D H 0.2847 0.8081 0.0880 0.053 Uiso 0.128(4) 1 calc PR A 2
H70E H 0.3863 0.8250 0.1203 0.053 Uiso 0.128(4) 1 calc PR A 2
H70F H 0.2561 0.8939 0.1352 0.053 Uiso 0.128(4) 1 calc PR A 2
C71A C 0.236(3) 0.703(2) 0.1842(16) 0.044(8) Uiso 0.128(4) 1 d PD A 2
H71D H 0.1559 0.7502 0.1868 0.066 Uiso 0.128(4) 1 calc PR A 2
H71E H 0.2534 0.6470 0.2210 0.066 Uiso 0.128(4) 1 calc PR A 2
H71F H 0.2483 0.6792 0.1390 0.066 Uiso 0.128(4) 1 calc PR A 2


_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 1.871(3) . ?
Ge1 Zn1 2.4009(12) . ?
Ge1 H1A 1.518(8) . ?
Ge1 H2A 1.521(8) . ?
Zn1 N4 1.881(3) . ?
Zn1 Ge1A 2.453(8) . ?
Si1 N1 1.745(3) . ?
Si1 C28 1.857(4) . ?
Si1 C27 1.865(4) . ?
Si1 C29 1.872(4) . ?
N1 B1 1.455(5) . ?
N1 Ge1A 2.000(6) . ?
C1 C2 1.345(5) . ?
C1 N2 1.396(4) . ?
C1 H1 0.9500 . ?
B1 N2 1.445(5) . ?
B1 N3 1.456(5) . ?
Si2 N4 1.741(3) . ?
Si2 C69A 1.860(8) . ?
Si2 C63 1.867(3) . ?
Si2 C66A 1.874(8) . ?
Si2 C69 1.888(4) . ?
Si2 C63A 1.895(8) . ?
Si2 C66 1.907(4) . ?
N2 C3 1.439(4) . ?
C2 N3 1.399(4) . ?
C2 H2 0.9500 . ?
N3 C15 1.431(4) . ?
C3 C8 1.395(5) . ?
C3 C4 1.402(5) . ?
N4 C30 1.438(4) . ?
C4 C5 1.400(5) . ?
C4 C9 1.519(5) . ?
C5 C6 1.377(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.375(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.397(5) . ?
C7 H7 0.9500 . ?
C8 C12 1.520(6) . ?
C9 C11 1.530(5) . ?
C9 C10 1.532(5) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.515(7) . ?
C12 C14 1.544(6) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C20 1.396(5) . ?
C15 C16 1.410(5) . ?
C16 C17 1.389(6) . ?
C16 C21 1.513(6) . ?
C17 C18 1.379(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.374(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(5) . ?
C19 H19 0.9500 . ?
C20 C24 1.515(6) . ?
C21 C23 1.511(7) . ?
C21 C22 1.515(6) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C26 1.525(6) . ?
C24 C25 1.528(7) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C35 1.405(5) . ?
C30 C31 1.415(4) . ?
C31 C32 1.395(4) . ?
C31 C36 1.530(4) . ?
C32 C33 1.391(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.384(5) . ?
C33 C49 1.508(4) . ?
C34 C35 1.407(4) . ?
C34 H34 0.9500 . ?
C35 C50 1.522(4) . ?
C36 C37 1.507(4) . ?
C36 C43 1.529(4) . ?
C36 H36 1.0000 . ?
C37 C38 1.392(5) . ?
C37 C42 1.400(5) . ?
C38 C39 1.379(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.389(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.374(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.392(5) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.379(5) . ?
C43 C44 1.394(5) . ?
C44 C45 1.388(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.371(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.376(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.403(5) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.527(5) . ?
C50 C57 1.533(4) . ?
C50 H50 1.0000 . ?
C51 C52 1.392(5) . ?
C51 C56 1.398(5) . ?
C52 C53 1.387(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.381(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.386(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.387(6) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C62 1.370(6) . ?
C57 C58 1.394(5) . ?
C58 C59 1.393(5) . ?
C58 H58 0.9500 . ?
C59 C60 1.363(7) . ?
C59 H59 0.9500 . ?
C60 C61 1.358(7) . ?
C60 H60 0.9500 . ?
C61 C62 1.414(6) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C65 1.540(6) . ?
C63 C64 1.552(5) . ?
C63 H63 1.0000 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.547(4) . ?
C66 C68 1.548(5) . ?
C66 H66 1.0000 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.535(4) . ?
C69 C71 1.554(5) . ?
C69 H69 1.0000 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
Ge1A H2A 1.09(2) . ?
C63A C65A 1.545(8) . ?
C63A C64A 1.550(8) . ?
C63A H63A 1.0000 . ?
C64A H64D 0.9800 . ?
C64A H64E 0.9800 . ?
C64A H64F 0.9800 . ?
C65A H65D 0.9800 . ?
C65A H65E 0.9800 . ?
C65A H65F 0.9800 . ?
C66A C67A 1.544(8) . ?
C66A C68A 1.544(8) . ?
C66A H66A 1.0000 . ?
C67A H67D 0.9800 . ?
C67A H67E 0.9800 . ?
C67A H67F 0.9800 . ?
C68A H68D 0.9800 . ?
C68A H68E 0.9800 . ?
C68A H68F 0.9800 . ?
C69A C71A 1.538(8) . ?
C69A C70A 1.539(8) . ?
C69A H69A 1.0000 . ?
C70A H70D 0.9800 . ?
C70A H70E 0.9800 . ?
C70A H70F 0.9800 . ?
C71A H71D 0.9800 . ?
C71A H71E 0.9800 . ?
C71A H71F 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
N1 Ge1 Zn1 119.04(9) . . ?
N1 Ge1 H1A 110.2(19) . . ?
Zn1 Ge1 H1A 104.1(18) . . ?
N1 Ge1 H2A 106.8(17) . . ?
Zn1 Ge1 H2A 108.2(17) . . ?
H1A Ge1 H2A 108(3) . . ?
N4 Zn1 Ge1 172.20(8) . . ?
N4 Zn1 Ge1A 164.2(3) . . ?
Ge1 Zn1 Ge1A 16.4(3) . . ?
N1 Si1 C28 112.60(17) . . ?
N1 Si1 C27 109.78(16) . . ?
C28 Si1 C27 106.67(18) . . ?
N1 Si1 C29 111.33(16) . . ?
C28 Si1 C29 110.02(19) . . ?
C27 Si1 C29 106.13(19) . . ?
B1 N1 Si1 120.7(2) . . ?
B1 N1 Ge1 118.7(2) . . ?
Si1 N1 Ge1 120.16(15) . . ?
B1 N1 Ge1A 109.6(3) . . ?
Si1 N1 Ge1A 128.2(3) . . ?
Ge1 N1 Ge1A 20.3(3) . . ?
C2 C1 N2 109.4(3) . . ?
C2 C1 H1 125.3 . . ?
N2 C1 H1 125.3 . . ?
N2 B1 N1 128.4(3) . . ?
N2 B1 N3 103.2(3) . . ?
N1 B1 N3 128.4(3) . . ?
N4 Si2 C69A 109.3(8) . . ?
N4 Si2 C63 111.30(14) . . ?
C69A Si2 C63 138.8(8) . . ?
N4 Si2 C66A 111.9(7) . . ?
C69A Si2 C66A 121.7(11) . . ?
C63 Si2 C66A 45.4(8) . . ?
N4 Si2 C69 103.49(15) . . ?
C69A Si2 C69 51.3(8) . . ?
C63 Si2 C69 111.47(18) . . ?
C66A Si2 C69 142.9(8) . . ?
N4 Si2 C63A 108.4(7) . . ?
C69A Si2 C63A 106.6(12) . . ?
C63 Si2 C63A 53.7(8) . . ?
C66A Si2 C63A 97.4(11) . . ?
C69 Si2 C63A 60.0(8) . . ?
N4 Si2 C66 110.94(16) . . ?
C69A Si2 C66 61.2(9) . . ?
C63 Si2 C66 108.77(17) . . ?
C66A Si2 C66 66.6(8) . . ?
C69 Si2 C66 110.82(17) . . ?
C63A Si2 C66 140.6(7) . . ?
C1 N2 C3 120.4(3) . . ?
C1 N2 B1 109.2(3) . . ?
C3 N2 B1 130.3(3) . . ?
C1 C2 N3 109.4(3) . . ?
C1 C2 H2 125.3 . . ?
N3 C2 H2 125.3 . . ?
C2 N3 C15 120.3(3) . . ?
C2 N3 B1 108.7(3) . . ?
C15 N3 B1 129.2(3) . . ?
C8 C3 C4 122.2(3) . . ?
C8 C3 N2 119.1(3) . . ?
C4 C3 N2 118.7(3) . . ?
C30 N4 Si2 121.10(19) . . ?
C30 N4 Zn1 120.86(18) . . ?
Si2 N4 Zn1 117.77(14) . . ?
C5 C4 C3 117.3(3) . . ?
C5 C4 C9 119.5(3) . . ?
C3 C4 C9 123.2(3) . . ?
C6 C5 C4 121.1(4) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C7 C6 C5 120.7(3) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C8 120.6(4) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C3 C8 C7 118.1(4) . . ?
C3 C8 C12 122.3(3) . . ?
C7 C8 C12 119.5(4) . . ?
C4 C9 C11 110.7(3) . . ?
C4 C9 C10 113.6(3) . . ?
C11 C9 C10 109.4(3) . . ?
C4 C9 H9 107.6 . . ?
C11 C9 H9 107.6 . . ?
C10 C9 H9 107.6 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C8 111.0(4) . . ?
C13 C12 C14 111.1(4) . . ?
C8 C12 C14 112.4(4) . . ?
C13 C12 H12 107.3 . . ?
C8 C12 H12 107.3 . . ?
C14 C12 H12 107.3 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 121.2(3) . . ?
C20 C15 N3 120.5(3) . . ?
C16 C15 N3 118.3(3) . . ?
C17 C16 C15 117.7(4) . . ?
C17 C16 C21 121.1(4) . . ?
C15 C16 C21 121.0(3) . . ?
C18 C17 C16 121.3(4) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C19 C18 C17 120.2(4) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 120.8(4) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C15 118.5(4) . . ?
C19 C20 C24 118.5(4) . . ?
C15 C20 C24 123.0(3) . . ?
C23 C21 C16 114.3(4) . . ?
C23 C21 C22 110.2(4) . . ?
C16 C21 C22 109.3(4) . . ?
C23 C21 H21 107.6 . . ?
C16 C21 H21 107.6 . . ?
C22 C21 H21 107.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 C26 110.7(4) . . ?
C20 C24 C25 113.4(4) . . ?
C26 C24 C25 109.6(4) . . ?
C20 C24 H24 107.6 . . ?
C26 C24 H24 107.6 . . ?
C25 C24 H24 107.6 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si1 C29 H29A 109.5 . . ?
Si1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C35 C30 C31 117.7(3) . . ?
C35 C30 N4 122.3(3) . . ?
C31 C30 N4 120.0(3) . . ?
C32 C31 C30 120.1(3) . . ?
C32 C31 C36 120.0(3) . . ?
C30 C31 C36 119.7(3) . . ?
C33 C32 C31 122.2(3) . . ?
C33 C32 H32 118.9 . . ?
C31 C32 H32 118.9 . . ?
C34 C33 C32 117.2(3) . . ?
C34 C33 C49 120.9(3) . . ?
C32 C33 C49 121.8(3) . . ?
C33 C34 C35 122.2(3) . . ?
C33 C34 H34 118.9 . . ?
C35 C34 H34 118.9 . . ?
C30 C35 C34 120.0(3) . . ?
C30 C35 C50 121.7(3) . . ?
C34 C35 C50 118.1(3) . . ?
C37 C36 C43 112.0(3) . . ?
C37 C36 C31 112.9(3) . . ?
C43 C36 C31 111.6(3) . . ?
C37 C36 H36 106.6 . . ?
C43 C36 H36 106.6 . . ?
C31 C36 H36 106.6 . . ?
C38 C37 C42 117.9(3) . . ?
C38 C37 C36 120.1(3) . . ?
C42 C37 C36 122.0(3) . . ?
C39 C38 C37 121.2(3) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C38 C39 C40 120.0(4) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C41 C40 C39 120.2(4) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C40 C41 C42 119.8(3) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 H41 120.1 . . ?
C41 C42 C37 120.9(3) . . ?
C41 C42 H42 119.5 . . ?
C37 C42 H42 119.5 . . ?
C48 C43 C44 118.4(3) . . ?
C48 C43 C36 123.0(3) . . ?
C44 C43 C36 118.6(3) . . ?
C45 C44 C43 120.9(4) . . ?
C45 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
C46 C45 C44 120.0(4) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C47 120.2(4) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 H46 119.9 . . ?
C46 C47 C48 119.8(4) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
C43 C48 C47 120.7(4) . . ?
C43 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
C33 C49 H49A 109.5 . . ?
C33 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C33 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C35 C50 C51 116.1(3) . . ?
C35 C50 C57 108.2(3) . . ?
C51 C50 C57 113.4(3) . . ?
C35 C50 H50 106.1 . . ?
C51 C50 H50 106.1 . . ?
C57 C50 H50 106.1 . . ?
C52 C51 C56 117.9(3) . . ?
C52 C51 C50 124.4(3) . . ?
C56 C51 C50 117.7(3) . . ?
C53 C52 C51 120.7(3) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C54 C53 C52 120.6(4) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C53 C54 C55 119.7(4) . . ?
C53 C54 H54 120.2 . . ?
C55 C54 H54 120.2 . . ?
C54 C55 C56 119.6(4) . . ?
C54 C55 H55 120.2 . . ?
C56 C55 H55 120.2 . . ?
C55 C56 C51 121.4(4) . . ?
C55 C56 H56 119.3 . . ?
C51 C56 H56 119.3 . . ?
C62 C57 C58 118.1(3) . . ?
C62 C57 C50 123.4(3) . . ?
C58 C57 C50 118.4(3) . . ?
C59 C58 C57 121.1(4) . . ?
C59 C58 H58 119.5 . . ?
C57 C58 H58 119.5 . . ?
C60 C59 C58 119.7(4) . . ?
C60 C59 H59 120.1 . . ?
C58 C59 H59 120.1 . . ?
C61 C60 C59 120.5(4) . . ?
C61 C60 H60 119.8 . . ?
C59 C60 H60 119.8 . . ?
C60 C61 C62 120.1(5) . . ?
C60 C61 H61 119.9 . . ?
C62 C61 H61 119.9 . . ?
C57 C62 C61 120.4(4) . . ?
C57 C62 H62 119.8 . . ?
C61 C62 H62 119.8 . . ?
C65 C63 C64 110.4(4) . . ?
C65 C63 Si2 113.4(4) . . ?
C64 C63 Si2 114.1(3) . . ?
C65 C63 H63 106.1 . . ?
C64 C63 H63 106.1 . . ?
Si2 C63 H63 106.1 . . ?
C67 C66 C68 109.0(3) . . ?
C67 C66 Si2 118.2(3) . . ?
C68 C66 Si2 113.2(3) . . ?
C67 C66 H66 105.1 . . ?
C68 C66 H66 105.1 . . ?
Si2 C66 H66 105.1 . . ?
C70 C69 C71 109.8(3) . . ?
C70 C69 Si2 116.0(3) . . ?
C71 C69 Si2 111.1(3) . . ?
C70 C69 H69 106.5 . . ?
C71 C69 H69 106.5 . . ?
Si2 C69 H69 106.5 . . ?
N1 Ge1A Zn1 111.6(4) . . ?
N1 Ge1A H2A 122(2) . . ?
Zn1 Ge1A H2A 126(2) . . ?
C65A C63A C64A 110.0(8) . . ?
C65A C63A Si2 112(2) . . ?
C64A C63A Si2 126.8(17) . . ?
C65A C63A H63A 101.3 . . ?
C64A C63A H63A 101.3 . . ?
Si2 C63A H63A 101.3 . . ?
C63A C64A H64D 109.5 . . ?
C63A C64A H64E 109.5 . . ?
H64D C64A H64E 109.5 . . ?
C63A C64A H64F 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?
C63A C65A H65D 109.5 . . ?
C63A C65A H65E 109.5 . . ?
H65D C65A H65E 109.5 . . ?
C63A C65A H65F 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
C67A C66A C68A 110.5(8) . . ?
C67A C66A Si2 117(2) . . ?
C68A C66A Si2 117.2(18) . . ?
C67A C66A H66A 103.3 . . ?
C68A C66A H66A 103.3 . . ?
Si2 C66A H66A 103.3 . . ?
C66A C67A H67D 109.5 . . ?
C66A C67A H67E 109.5 . . ?
H67D C67A H67E 109.5 . . ?
C66A C67A H67F 109.5 . . ?
H67D C67A H67F 109.5 . . ?
H67E C67A H67F 109.5 . . ?
C66A C68A H68D 109.5 . . ?
C66A C68A H68E 109.5 . . ?
H68D C68A H68E 109.5 . . ?
C66A C68A H68F 109.5 . . ?
H68D C68A H68F 109.5 . . ?
H68E C68A H68F 109.5 . . ?
C71A C69A C70A 111.4(8) . . ?
C71A C69A Si2 116.7(18) . . ?
C70A C69A Si2 98(2) . . ?
C71A C69A H69A 110.0 . . ?
C70A C69A H69A 110.0 . . ?
Si2 C69A H69A 110.0 . . ?
C69A C70A H70D 109.5 . . ?
C69A C70A H70E 109.5 . . ?
H70D C70A H70E 109.5 . . ?
C69A C70A H70F 109.5 . . ?
H70D C70A H70F 109.5 . . ?
H70E C70A H70F 109.5 . . ?
C69A C71A H71D 109.5 . . ?
C69A C71A H71E 109.5 . . ?
H71D C71A H71E 109.5 . . ?
C69A C71A H71F 109.5 . . ?
H71D C71A H71F 109.5 . . ?
H71E C71A H71F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.192
_refine_diff_density_min         -0.978
_refine_diff_density_rms         0.070

# start Validation Reply Form
_vrf_PLAT413_cmpd3               
;
PROBLEM: Short Inter XH3 .. XHn H25A .. H71F .. 1.79 Ang.
RESPONSE: This arises from the disorder within the Si
bound isopropyl groups.
;
